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 2ipb_1_D DATA FIRST_RESID 23 DATA SEQUENCE MQPFHSPEES VNSQFYLPPP PGNDDPAFRY DKEAYFKGYA IKGSPRWKQA DATA SEQUENCE AEDADISVEN IARIFSPVVG AKINPKDTPE TWNMLQNLLK MGGYYATASA DATA SEQUENCE KKYYMRTRPF VLFNHSTcRP EDENTLRKDG SYPSGHDAYS TLLALVLSQA DATA SEQUENCE RPERAQELAR RGWEFGQSRV IcGAHWQSDV DAGRYVGAVE FARLQTIPAF DATA SEQUENCE QKSLAKVREE LNDKNNLLS 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.255 176.300 -0.076 0.000 1.140 23 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 23 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 24 Q N 4.080 123.841 119.800 -0.065 0.000 2.296 24 Q HA 0.531 4.859 4.340 -0.019 0.000 0.262 24 Q C -2.295 173.615 176.000 -0.149 0.000 0.981 24 Q CA -1.154 54.613 55.803 -0.060 0.000 0.905 24 Q CB 0.917 29.654 28.738 -0.001 0.000 1.186 24 Q HN 0.446 nan 8.270 nan 0.000 0.399 25 P HA -0.070 nan 4.420 nan 0.000 0.266 25 P C 0.011 177.260 177.300 -0.085 0.000 1.195 25 P CA 0.146 63.127 63.100 -0.198 0.000 0.768 25 P CB 0.453 32.118 31.700 -0.059 0.000 0.838 26 F N 0.976 120.924 119.950 -0.003 0.000 2.134 26 F HA -0.099 4.418 4.527 -0.017 0.000 0.299 26 F C 1.732 177.609 175.800 0.128 0.000 1.097 26 F CA 1.696 59.737 58.000 0.068 0.000 1.264 26 F CB -1.062 38.003 39.000 0.107 0.000 1.001 26 F HN 0.540 nan 8.300 nan 0.000 0.479 27 H N -4.150 115.095 119.070 0.292 0.000 2.966 27 H HA 0.581 5.128 4.556 -0.015 0.000 0.330 27 H C -0.322 175.126 175.328 0.200 0.000 1.292 27 H CA -1.403 54.764 56.048 0.199 0.000 1.127 27 H CB 0.576 30.433 29.762 0.159 0.000 1.863 27 H HN -0.143 nan 8.280 nan 0.000 0.543 28 S N -0.301 115.587 115.700 0.315 0.000 2.645 28 S HA 0.257 4.716 4.470 -0.019 0.000 0.266 28 S C -1.769 172.848 174.600 0.028 0.000 1.258 28 S CA -1.028 57.240 58.200 0.113 0.000 0.990 28 S CB 1.169 64.390 63.200 0.036 0.000 0.967 28 S HN 0.611 nan 8.310 nan 0.000 0.556 29 P HA -0.103 nan 4.420 nan 0.000 0.216 29 P C 0.739 177.933 177.300 -0.178 0.000 1.150 29 P CA 1.313 64.005 63.100 -0.680 0.000 0.843 29 P CB -0.090 31.198 31.700 -0.686 0.000 0.787 30 E N -0.755 119.387 120.200 -0.097 0.000 2.347 30 E HA -0.107 4.232 4.350 -0.019 0.000 0.196 30 E C 1.442 178.023 176.600 -0.033 0.000 1.008 30 E CA 0.713 57.084 56.400 -0.047 0.000 0.852 30 E CB -0.591 29.084 29.700 -0.043 0.000 0.783 30 E HN 0.303 nan 8.360 nan 0.000 0.505 31 E N 0.226 120.420 120.200 -0.011 0.000 2.474 31 E HA 0.160 4.498 4.350 -0.019 0.000 0.195 31 E C -0.031 176.352 176.600 -0.362 0.000 1.039 31 E CA 0.032 56.339 56.400 -0.156 0.000 0.881 31 E CB 0.409 30.010 29.700 -0.164 0.000 0.970 31 E HN -0.001 nan 8.360 nan 0.000 0.486 32 S N 0.496 116.147 115.700 -0.081 0.000 2.585 32 S HA 0.172 4.631 4.470 -0.019 0.000 0.273 32 S C 0.373 174.981 174.600 0.013 0.000 1.339 32 S CA -0.463 57.754 58.200 0.028 0.000 1.028 32 S CB 1.373 64.736 63.200 0.272 0.000 0.906 32 S HN -0.092 nan 8.310 nan 0.000 0.528 33 V N 3.930 123.871 119.914 0.045 0.000 2.637 33 V HA 0.086 4.195 4.120 -0.019 0.000 0.296 33 V C 0.713 176.947 176.094 0.234 0.000 1.046 33 V CA -0.653 61.706 62.300 0.098 0.000 1.066 33 V CB 0.440 32.298 31.823 0.059 0.000 0.968 33 V HN 0.783 nan 8.190 nan 0.000 0.483 34 N N 3.526 122.334 118.700 0.180 0.000 2.406 34 N HA -0.022 4.707 4.740 -0.019 0.000 0.274 34 N C 1.369 176.941 175.510 0.103 0.000 1.249 34 N CA 0.716 53.849 53.050 0.138 0.000 0.951 34 N CB 0.928 39.464 38.487 0.083 0.000 1.241 34 N HN 0.805 nan 8.380 nan 0.000 0.485 35 S N 2.737 118.396 115.700 -0.070 0.000 2.402 35 S HA -0.174 4.284 4.470 -0.019 0.000 0.229 35 S C 1.491 175.845 174.600 -0.410 0.000 1.021 35 S CA 0.500 58.377 58.200 -0.539 0.000 0.974 35 S CB -0.245 62.791 63.200 -0.274 0.000 0.800 35 S HN 0.655 nan 8.310 nan 0.000 0.484 36 Q N 0.199 119.915 119.800 -0.140 0.000 2.181 36 Q HA -0.127 4.202 4.340 -0.019 0.000 0.205 36 Q C 1.748 177.687 176.000 -0.101 0.000 0.980 36 Q CA 1.330 57.060 55.803 -0.122 0.000 0.862 36 Q CB -0.303 28.310 28.738 -0.209 0.000 0.905 36 Q HN 0.689 nan 8.270 nan 0.000 0.429 37 F N 0.567 120.426 119.950 -0.151 0.000 2.187 37 F HA -0.202 4.318 4.527 -0.012 0.000 0.295 37 F C 1.815 177.636 175.800 0.036 0.000 1.091 37 F CA 1.510 59.483 58.000 -0.045 0.000 1.308 37 F CB -0.313 38.703 39.000 0.028 0.000 1.030 37 F HN 0.205 nan 8.300 nan 0.000 0.487 38 Y N -0.743 119.731 120.300 0.290 0.000 2.497 38 Y HA 0.403 4.943 4.550 -0.017 0.000 0.265 38 Y C 0.054 176.033 175.900 0.132 0.000 1.111 38 Y CA -0.709 57.529 58.100 0.230 0.000 1.288 38 Y CB -0.965 37.693 38.460 0.331 0.000 1.082 38 Y HN -0.173 nan 8.280 nan 0.000 0.536 39 L N 4.284 125.442 121.223 -0.107 0.000 2.371 39 L HA 0.350 4.679 4.340 -0.019 0.000 0.272 39 L C -1.886 175.014 176.870 0.050 0.000 1.124 39 L CA -2.212 52.635 54.840 0.010 0.000 0.816 39 L CB 0.548 42.567 42.059 -0.066 0.000 1.129 39 L HN 0.021 nan 8.230 nan 0.000 0.448 40 P HA 0.186 nan 4.420 nan 0.000 0.272 40 P C -2.640 174.635 177.300 -0.041 0.000 1.240 40 P CA -1.239 61.868 63.100 0.011 0.000 0.791 40 P CB -0.409 31.286 31.700 -0.008 0.000 0.978 41 P HA 0.198 nan 4.420 nan 0.000 0.272 41 P C -2.343 174.581 177.300 -0.628 0.000 1.230 41 P CA -1.406 61.389 63.100 -0.509 0.000 0.788 41 P CB -1.128 30.454 31.700 -0.196 0.000 0.949 42 P HA 0.201 nan 4.420 nan 0.000 0.269 42 P C -2.393 174.545 177.300 -0.602 0.000 1.215 42 P CA -1.330 61.116 63.100 -1.090 0.000 0.780 42 P CB -1.295 29.587 31.700 -1.362 0.000 0.898 43 P HA 0.083 nan 4.420 nan 0.000 0.262 43 P C 0.544 177.534 177.300 -0.516 0.000 1.182 43 P CA 0.680 63.590 63.100 -0.318 0.000 0.761 43 P CB 0.084 31.699 31.700 -0.142 0.000 0.795 44 G N 2.068 110.639 108.800 -0.381 0.000 2.552 44 G HA2 0.186 4.135 3.960 -0.019 0.000 0.318 44 G HA3 0.186 4.135 3.960 -0.019 0.000 0.318 44 G C 0.850 175.549 174.900 -0.334 0.000 1.240 44 G CA -0.763 44.071 45.100 -0.444 0.000 1.002 44 G HN 0.447 nan 8.290 nan 0.000 0.493 45 N N 0.252 118.791 118.700 -0.268 0.000 2.094 45 N HA -0.123 4.606 4.740 -0.019 0.000 0.191 45 N C 0.755 176.354 175.510 0.149 0.000 1.023 45 N CA 2.010 55.024 53.050 -0.059 0.000 0.857 45 N CB 0.077 38.532 38.487 -0.054 0.000 1.013 45 N HN 0.443 nan 8.380 nan 0.000 0.426 46 D N -0.693 119.742 120.400 0.058 0.000 2.431 46 D HA 0.035 4.664 4.640 -0.019 0.000 0.213 46 D C -0.508 175.829 176.300 0.062 0.000 1.130 46 D CA -0.191 53.852 54.000 0.071 0.000 0.834 46 D CB -0.031 40.790 40.800 0.036 0.000 0.985 46 D HN 0.200 nan 8.370 nan 0.000 0.504 47 D N 2.369 122.803 120.400 0.057 0.000 2.533 47 D HA -0.036 4.593 4.640 -0.019 0.000 0.236 47 D C -1.092 175.262 176.300 0.091 0.000 1.137 47 D CA -1.176 52.856 54.000 0.052 0.000 0.867 47 D CB 1.931 42.742 40.800 0.018 0.000 1.170 47 D HN -0.022 nan 8.370 nan 0.000 0.474 48 P HA -0.188 nan 4.420 nan 0.000 0.216 48 P C 0.955 178.320 177.300 0.108 0.000 1.153 48 P CA 1.344 64.488 63.100 0.072 0.000 0.858 48 P CB 0.118 31.845 31.700 0.045 0.000 0.789 49 A N -1.042 121.841 122.820 0.106 0.000 1.972 49 A HA -0.193 4.116 4.320 -0.019 0.000 0.219 49 A C 2.102 179.791 177.584 0.175 0.000 1.169 49 A CA 1.275 53.404 52.037 0.153 0.000 0.635 49 A CB -1.696 17.367 19.000 0.105 0.000 0.810 49 A HN 0.098 nan 8.150 nan 0.000 0.446 50 F N 0.664 120.576 119.950 -0.062 0.000 2.206 50 F HA -0.018 4.498 4.527 -0.019 0.000 0.298 50 F C 2.327 178.078 175.800 -0.082 0.000 1.090 50 F CA 1.006 58.910 58.000 -0.160 0.000 1.323 50 F CB -0.319 38.544 39.000 -0.228 0.000 1.028 50 F HN 0.138 nan 8.300 nan 0.000 0.492 51 R N -1.303 119.166 120.500 -0.052 0.000 2.105 51 R HA -0.260 4.069 4.340 -0.019 0.000 0.239 51 R C 2.128 178.427 176.300 -0.001 0.000 1.135 51 R CA 1.882 57.946 56.100 -0.060 0.000 0.967 51 R CB -1.161 29.168 30.300 0.049 0.000 0.861 51 R HN 0.372 nan 8.270 nan 0.000 0.442 52 Y N 2.326 122.599 120.300 -0.044 0.000 2.242 52 Y HA -0.175 4.363 4.550 -0.019 0.000 0.291 52 Y C 1.680 177.583 175.900 0.005 0.000 1.137 52 Y CA 1.244 59.345 58.100 0.003 0.000 1.181 52 Y CB -0.296 38.186 38.460 0.037 0.000 0.989 52 Y HN -0.013 nan 8.280 nan 0.000 0.527 53 D N 0.208 120.498 120.400 -0.184 0.000 2.116 53 D HA -0.196 4.433 4.640 -0.019 0.000 0.193 53 D C 2.020 178.281 176.300 -0.065 0.000 0.998 53 D CA 1.797 55.716 54.000 -0.135 0.000 0.836 53 D CB -0.112 40.601 40.800 -0.145 0.000 0.951 53 D HN 0.421 nan 8.370 nan 0.000 0.449 54 K N 0.475 120.706 120.400 -0.282 0.000 2.062 54 K HA -0.073 4.236 4.320 -0.019 0.000 0.205 54 K C 2.179 178.525 176.600 -0.423 0.000 1.051 54 K CA 0.698 56.771 56.287 -0.356 0.000 0.941 54 K CB -0.052 32.213 32.500 -0.391 0.000 0.719 54 K HN 0.176 nan 8.250 nan 0.000 0.440 55 E N 0.758 120.886 120.200 -0.120 0.000 2.058 55 E HA -0.209 4.130 4.350 -0.019 0.000 0.194 55 E C 2.032 178.626 176.600 -0.010 0.000 0.997 55 E CA 1.303 57.744 56.400 0.068 0.000 0.801 55 E CB -0.102 29.688 29.700 0.151 0.000 0.746 55 E HN 0.344 nan 8.360 nan 0.000 0.450 56 A N 0.269 122.984 122.820 -0.175 0.000 1.969 56 A HA -0.187 4.121 4.320 -0.019 0.000 0.218 56 A C 1.969 179.522 177.584 -0.052 0.000 1.169 56 A CA 1.158 53.104 52.037 -0.152 0.000 0.635 56 A CB -0.619 18.160 19.000 -0.368 0.000 0.810 56 A HN 0.419 nan 8.150 nan 0.000 0.445 57 Y N -0.186 120.009 120.300 -0.175 0.000 2.114 57 Y HA -0.207 4.332 4.550 -0.019 0.000 0.284 57 Y C 1.863 177.700 175.900 -0.106 0.000 1.143 57 Y CA 1.796 59.788 58.100 -0.180 0.000 1.135 57 Y CB -0.545 37.731 38.460 -0.307 0.000 0.980 57 Y HN 0.267 nan 8.280 nan 0.000 0.499 58 F N 0.855 120.713 119.950 -0.154 0.000 2.126 58 F HA -0.157 4.359 4.527 -0.018 0.000 0.299 58 F C 2.524 178.236 175.800 -0.146 0.000 1.096 58 F CA 1.820 59.696 58.000 -0.208 0.000 1.255 58 F CB -1.062 37.877 39.000 -0.103 0.000 0.997 58 F HN 0.021 nan 8.300 nan 0.000 0.479 59 K N 0.081 120.534 120.400 0.089 0.000 2.147 59 K HA -0.085 4.224 4.320 -0.019 0.000 0.205 59 K C 2.355 178.969 176.600 0.024 0.000 1.049 59 K CA 1.203 57.525 56.287 0.060 0.000 0.936 59 K CB -0.547 31.994 32.500 0.068 0.000 0.722 59 K HN 0.316 nan 8.250 nan 0.000 0.446 60 G N -0.541 108.249 108.800 -0.015 0.000 2.396 60 G HA2 -0.257 3.692 3.960 -0.019 0.000 0.214 60 G HA3 -0.257 3.692 3.960 -0.019 0.000 0.214 60 G C 1.290 176.236 174.900 0.076 0.000 1.166 60 G CA 0.421 45.541 45.100 0.032 0.000 0.793 60 G HN 0.366 nan 8.290 nan 0.000 0.533 61 Y N 1.904 122.093 120.300 -0.186 0.000 2.373 61 Y HA 0.197 4.735 4.550 -0.019 0.000 0.293 61 Y C 2.736 178.501 175.900 -0.224 0.000 1.129 61 Y CA 0.750 58.734 58.100 -0.193 0.000 1.226 61 Y CB 0.021 38.258 38.460 -0.372 0.000 1.000 61 Y HN 0.230 nan 8.280 nan 0.000 0.549 62 A N 0.202 122.967 122.820 -0.092 0.000 2.209 62 A HA -0.002 4.307 4.320 -0.019 0.000 0.212 62 A C 1.675 179.141 177.584 -0.196 0.000 1.158 62 A CA 1.246 53.205 52.037 -0.130 0.000 0.742 62 A CB -1.285 17.692 19.000 -0.037 0.000 0.790 62 A HN 0.643 nan 8.150 nan 0.000 0.472 63 I N -4.240 116.212 120.570 -0.197 0.000 3.927 63 I HA 0.307 4.466 4.170 -0.019 0.000 0.332 63 I C 0.428 176.329 176.117 -0.361 0.000 1.485 63 I CA -0.608 60.586 61.300 -0.177 0.000 1.131 63 I CB -0.085 37.902 38.000 -0.022 0.000 1.092 63 I HN -0.028 nan 8.210 nan 0.000 0.410 64 K N 2.515 122.413 120.400 -0.836 0.000 2.513 64 K HA 0.052 4.360 4.320 -0.019 0.000 0.275 64 K C 1.343 177.286 176.600 -1.095 0.000 1.025 64 K CA 1.660 56.898 56.287 -1.748 0.000 1.125 64 K CB -0.055 31.385 32.500 -1.767 0.000 0.843 64 K HN 0.672 nan 8.250 nan 0.000 0.486 65 G N 2.205 110.305 108.800 -1.168 0.000 2.241 65 G HA2 -0.337 3.612 3.960 -0.019 0.000 0.244 65 G HA3 -0.337 3.612 3.960 -0.019 0.000 0.244 65 G C 0.166 174.972 174.900 -0.157 0.000 0.998 65 G CA 0.361 45.191 45.100 -0.451 0.000 0.621 65 G HN 0.907 nan 8.290 nan 0.000 0.519 66 S N 0.946 116.575 115.700 -0.118 0.000 2.617 66 S HA 0.501 4.960 4.470 -0.019 0.000 0.255 66 S C -0.678 173.962 174.600 0.066 0.000 1.318 66 S CA -0.105 58.084 58.200 -0.017 0.000 0.978 66 S CB 1.113 64.306 63.200 -0.012 0.000 0.961 66 S HN 0.078 nan 8.310 nan 0.000 0.582 67 P HA -0.014 nan 4.420 nan 0.000 0.216 67 P C 1.654 178.989 177.300 0.058 0.000 1.153 67 P CA 0.903 64.028 63.100 0.043 0.000 0.848 67 P CB -0.004 31.706 31.700 0.017 0.000 0.787 68 R N -0.689 119.850 120.500 0.065 0.000 2.092 68 R HA -0.112 4.217 4.340 -0.019 0.000 0.231 68 R C 2.125 178.483 176.300 0.095 0.000 1.119 68 R CA 1.316 57.451 56.100 0.058 0.000 0.970 68 R CB -1.672 28.661 30.300 0.055 0.000 0.864 68 R HN 0.284 nan 8.270 nan 0.000 0.440 69 W N 1.360 122.625 121.300 -0.058 0.000 2.425 69 W HA -0.150 4.499 4.660 -0.018 0.000 0.277 69 W C 0.779 177.265 176.519 -0.054 0.000 1.231 69 W CA 1.343 58.648 57.345 -0.066 0.000 1.248 69 W CB 0.017 29.418 29.460 -0.098 0.000 1.117 69 W HN 0.120 nan 8.180 nan 0.000 0.568 70 K N 0.084 120.583 120.400 0.165 0.000 2.116 70 K HA -0.191 4.118 4.320 -0.019 0.000 0.203 70 K C 2.207 178.786 176.600 -0.034 0.000 1.052 70 K CA 1.337 57.664 56.287 0.066 0.000 0.952 70 K CB -0.574 31.976 32.500 0.084 0.000 0.729 70 K HN 0.090 nan 8.250 nan 0.000 0.446 71 Q N 0.575 120.353 119.800 -0.036 0.000 2.124 71 Q HA -0.145 4.184 4.340 -0.019 0.000 0.202 71 Q C 2.015 177.945 176.000 -0.117 0.000 0.977 71 Q CA 1.475 57.234 55.803 -0.074 0.000 0.850 71 Q CB -0.069 28.626 28.738 -0.071 0.000 0.901 71 Q HN 0.338 nan 8.270 nan 0.000 0.429 72 A N 0.779 123.511 122.820 -0.147 0.000 1.933 72 A HA -0.133 4.176 4.320 -0.019 0.000 0.218 72 A C 2.268 179.713 177.584 -0.232 0.000 1.175 72 A CA 1.673 53.590 52.037 -0.199 0.000 0.628 72 A CB -0.848 17.990 19.000 -0.270 0.000 0.814 72 A HN 0.539 nan 8.150 nan 0.000 0.444 73 A N -0.059 122.585 122.820 -0.293 0.000 1.902 73 A HA -0.192 4.117 4.320 -0.019 0.000 0.217 73 A C 1.914 179.435 177.584 -0.104 0.000 1.181 73 A CA 1.704 53.605 52.037 -0.227 0.000 0.623 73 A CB -0.524 18.357 19.000 -0.198 0.000 0.818 73 A HN 0.661 nan 8.150 nan 0.000 0.443 74 E N -0.281 119.871 120.200 -0.081 0.000 2.072 74 E HA -0.167 4.172 4.350 -0.019 0.000 0.191 74 E C 1.320 177.909 176.600 -0.018 0.000 0.985 74 E CA 1.048 57.422 56.400 -0.043 0.000 0.801 74 E CB -0.231 29.440 29.700 -0.048 0.000 0.750 74 E HN 0.479 nan 8.360 nan 0.000 0.452 75 D N 0.455 120.832 120.400 -0.037 0.000 2.263 75 D HA -0.093 4.536 4.640 -0.019 0.000 0.208 75 D C 1.624 178.027 176.300 0.171 0.000 0.971 75 D CA 0.934 54.967 54.000 0.055 0.000 0.867 75 D CB -0.071 40.701 40.800 -0.047 0.000 0.929 75 D HN 0.173 nan 8.370 nan 0.000 0.492 76 A N 0.255 123.116 122.820 0.069 0.000 2.119 76 A HA -0.049 4.260 4.320 -0.019 0.000 0.216 76 A C 0.880 178.513 177.584 0.082 0.000 1.152 76 A CA 0.205 52.293 52.037 0.085 0.000 0.708 76 A CB 0.013 19.014 19.000 0.003 0.000 0.805 76 A HN 0.071 nan 8.150 nan 0.000 0.460 77 D N 0.282 120.714 120.400 0.054 0.000 2.316 77 D HA 0.299 4.927 4.640 -0.019 0.000 0.245 77 D C 0.765 177.073 176.300 0.013 0.000 1.171 77 D CA -0.479 53.540 54.000 0.031 0.000 0.856 77 D CB 0.406 41.224 40.800 0.030 0.000 1.090 77 D HN 0.387 nan 8.370 nan 0.000 0.476 78 I N 1.085 121.622 120.570 -0.056 0.000 3.875 78 I HA 0.180 4.339 4.170 -0.019 0.000 0.329 78 I C 0.480 176.574 176.117 -0.038 0.000 1.295 78 I CA -0.629 60.618 61.300 -0.087 0.000 1.129 78 I CB -0.283 37.524 38.000 -0.322 0.000 1.008 78 I HN 0.208 nan 8.210 nan 0.000 0.413 79 S N 0.698 116.387 115.700 -0.018 0.000 2.568 79 S HA 0.066 4.525 4.470 -0.019 0.000 0.282 79 S C 1.178 175.767 174.600 -0.019 0.000 1.338 79 S CA -0.040 58.150 58.200 -0.018 0.000 1.045 79 S CB 1.958 65.165 63.200 0.012 0.000 0.873 79 S HN 0.232 nan 8.310 nan 0.000 0.516 80 V N 2.008 121.871 119.914 -0.086 0.000 2.594 80 V HA -0.122 3.987 4.120 -0.019 0.000 0.253 80 V C 2.183 178.166 176.094 -0.185 0.000 1.069 80 V CA 2.380 64.545 62.300 -0.225 0.000 1.082 80 V CB -1.068 30.460 31.823 -0.492 0.000 0.680 80 V HN 0.972 nan 8.190 nan 0.000 0.469 81 E N 0.708 120.922 120.200 0.022 0.000 2.031 81 E HA -0.225 4.114 4.350 -0.019 0.000 0.193 81 E C 2.102 178.782 176.600 0.133 0.000 0.994 81 E CA 1.896 58.407 56.400 0.185 0.000 0.800 81 E CB -0.442 29.377 29.700 0.198 0.000 0.752 81 E HN 0.717 nan 8.360 nan 0.000 0.447 82 N N -0.132 118.622 118.700 0.091 0.000 2.166 82 N HA -0.119 4.610 4.740 -0.019 0.000 0.186 82 N C 1.414 176.992 175.510 0.113 0.000 1.019 82 N CA 0.836 53.940 53.050 0.090 0.000 0.856 82 N CB -0.006 38.524 38.487 0.072 0.000 0.993 82 N HN 0.041 nan 8.380 nan 0.000 0.426 83 I N 0.795 121.436 120.570 0.117 0.000 2.202 83 I HA -0.124 4.035 4.170 -0.019 0.000 0.242 83 I C 2.257 178.519 176.117 0.242 0.000 1.091 83 I CA 1.067 62.483 61.300 0.194 0.000 1.368 83 I CB -1.713 36.380 38.000 0.155 0.000 1.058 83 I HN 0.164 nan 8.210 nan 0.000 0.410 84 A N 0.697 123.605 122.820 0.146 0.000 1.883 84 A HA -0.255 4.054 4.320 -0.019 0.000 0.217 84 A C 2.551 180.259 177.584 0.205 0.000 1.186 84 A CA 1.853 54.005 52.037 0.191 0.000 0.624 84 A CB -0.739 18.407 19.000 0.242 0.000 0.822 84 A HN 0.342 nan 8.150 nan 0.000 0.444 85 R N -0.326 120.276 120.500 0.169 0.000 2.094 85 R HA -0.178 4.150 4.340 -0.019 0.000 0.239 85 R C 2.025 178.372 176.300 0.078 0.000 1.137 85 R CA 2.184 58.355 56.100 0.118 0.000 0.943 85 R CB -0.493 29.863 30.300 0.094 0.000 0.850 85 R HN 0.553 nan 8.270 nan 0.000 0.433 86 I N -0.178 120.426 120.570 0.057 0.000 2.179 86 I HA -0.270 3.889 4.170 -0.019 0.000 0.242 86 I C 1.875 177.932 176.117 -0.100 0.000 1.088 86 I CA 1.330 62.591 61.300 -0.064 0.000 1.357 86 I CB -0.199 37.726 38.000 -0.125 0.000 1.051 86 I HN 0.129 nan 8.210 nan 0.000 0.409 87 F N -0.204 119.789 119.950 0.072 0.000 2.615 87 F HA -0.077 4.440 4.527 -0.017 0.000 0.297 87 F C 2.714 178.543 175.800 0.049 0.000 1.124 87 F CA 0.929 58.965 58.000 0.060 0.000 1.451 87 F CB -0.398 38.632 39.000 0.049 0.000 1.103 87 F HN -0.018 nan 8.300 nan 0.000 0.569 88 S N 0.689 116.509 115.700 0.201 0.000 2.355 88 S HA -0.083 4.376 4.470 -0.019 0.000 0.222 88 S C -0.456 174.205 174.600 0.102 0.000 1.031 88 S CA 1.369 59.659 58.200 0.150 0.000 0.993 88 S CB -1.071 62.209 63.200 0.132 0.000 0.859 88 S HN 0.102 nan 8.310 nan 0.000 0.453 89 P HA 0.059 nan 4.420 nan 0.000 0.221 89 P C 1.531 178.858 177.300 0.044 0.000 1.150 89 P CA 0.585 63.711 63.100 0.042 0.000 0.800 89 P CB -0.140 31.569 31.700 0.014 0.000 0.787 90 V N -0.296 119.652 119.914 0.056 0.000 2.358 90 V HA -0.131 3.978 4.120 -0.019 0.000 0.246 90 V C 2.386 178.542 176.094 0.104 0.000 1.047 90 V CA 1.648 63.989 62.300 0.069 0.000 1.035 90 V CB -0.996 30.872 31.823 0.074 0.000 0.658 90 V HN -0.005 nan 8.190 nan 0.000 0.452 91 V N 0.100 120.097 119.914 0.138 0.000 3.235 91 V HA 0.307 4.416 4.120 -0.019 0.000 0.259 91 V C 1.517 177.657 176.094 0.077 0.000 1.133 91 V CA 1.344 63.712 62.300 0.113 0.000 1.128 91 V CB 0.025 31.922 31.823 0.122 0.000 0.757 91 V HN 0.814 nan 8.190 nan 0.000 0.469 92 G N 0.032 108.875 108.800 0.072 0.000 2.171 92 G HA2 0.067 4.016 3.960 -0.019 0.000 0.238 92 G HA3 0.067 4.016 3.960 -0.019 0.000 0.238 92 G C 0.009 174.940 174.900 0.051 0.000 1.039 92 G CA 0.253 45.385 45.100 0.053 0.000 0.759 92 G HN 1.598 nan 8.290 nan 0.000 0.501 93 A N -0.809 122.049 122.820 0.064 0.000 2.606 93 A HA 0.799 5.108 4.320 -0.019 0.000 0.293 93 A C -0.029 177.599 177.584 0.073 0.000 1.082 93 A CA -0.618 51.456 52.037 0.060 0.000 0.685 93 A CB 1.045 20.079 19.000 0.057 0.000 1.284 93 A HN 0.376 nan 8.150 nan 0.000 0.408 94 K N 0.487 120.925 120.400 0.064 0.000 2.448 94 K HA 0.393 4.701 4.320 -0.019 0.000 0.278 94 K C -1.030 175.632 176.600 0.103 0.000 1.009 94 K CA 0.716 57.048 56.287 0.074 0.000 0.995 94 K CB 0.340 32.870 32.500 0.049 0.000 0.917 94 K HN 0.493 nan 8.250 nan 0.000 0.481 95 I N 3.418 124.076 120.570 0.146 0.000 2.468 95 I HA 0.179 4.338 4.170 -0.019 0.000 0.284 95 I C -0.887 175.402 176.117 0.287 0.000 1.038 95 I CA -0.756 60.678 61.300 0.224 0.000 1.083 95 I CB 1.369 39.522 38.000 0.254 0.000 1.223 95 I HN 0.765 nan 8.210 nan 0.000 0.443 96 N N 4.953 123.753 118.700 0.167 0.000 2.823 96 N HA 0.480 5.209 4.740 -0.019 0.000 0.251 96 N C -2.765 172.487 175.510 -0.430 0.000 1.392 96 N CA -1.571 51.370 53.050 -0.182 0.000 0.864 96 N CB 1.472 39.856 38.487 -0.172 0.000 1.481 96 N HN -0.066 nan 8.380 nan 0.000 0.508 97 P HA -0.108 nan 4.420 nan 0.000 0.222 97 P C 0.742 177.833 177.300 -0.349 0.000 1.147 97 P CA 1.334 63.905 63.100 -0.881 0.000 0.790 97 P CB 0.270 31.339 31.700 -1.052 0.000 0.780 98 K N -0.113 120.130 120.400 -0.262 0.000 2.141 98 K HA -0.008 4.301 4.320 -0.019 0.000 0.202 98 K C 1.557 178.109 176.600 -0.080 0.000 1.045 98 K CA 1.352 57.554 56.287 -0.142 0.000 0.971 98 K CB -0.804 31.622 32.500 -0.124 0.000 0.795 98 K HN -0.170 nan 8.250 nan 0.000 0.459 99 D N 0.115 120.476 120.400 -0.066 0.000 2.194 99 D HA -0.050 4.579 4.640 -0.019 0.000 0.204 99 D C 0.163 176.466 176.300 0.005 0.000 0.964 99 D CA 1.577 55.563 54.000 -0.022 0.000 0.846 99 D CB 0.214 41.008 40.800 -0.010 0.000 0.962 99 D HN 0.451 nan 8.370 nan 0.000 0.490 100 T N -1.530 113.037 114.554 0.022 0.000 3.418 100 T HA 0.267 4.606 4.350 -0.019 0.000 0.315 100 T C -2.292 172.476 174.700 0.114 0.000 1.447 100 T CA -1.410 60.734 62.100 0.073 0.000 1.641 100 T CB 1.985 70.919 68.868 0.111 0.000 0.904 100 T HN -0.183 nan 8.240 nan 0.000 0.640 101 P HA -0.013 nan 4.420 nan 0.000 0.220 101 P C 1.290 178.682 177.300 0.153 0.000 1.152 101 P CA 0.921 64.079 63.100 0.097 0.000 0.812 101 P CB 0.509 32.231 31.700 0.036 0.000 0.792 102 E N 0.201 120.467 120.200 0.111 0.000 2.047 102 E HA -0.106 4.233 4.350 -0.019 0.000 0.191 102 E C 1.992 178.670 176.600 0.129 0.000 0.987 102 E CA 1.790 58.253 56.400 0.105 0.000 0.799 102 E CB -1.328 28.413 29.700 0.069 0.000 0.752 102 E HN 0.055 nan 8.360 nan 0.000 0.449 103 T N 0.531 115.164 114.554 0.132 0.000 2.699 103 T HA -0.200 4.138 4.350 -0.019 0.000 0.268 103 T C 1.368 176.172 174.700 0.174 0.000 1.036 103 T CA 1.340 63.520 62.100 0.133 0.000 1.147 103 T CB -0.563 68.383 68.868 0.129 0.000 0.862 103 T HN 0.398 nan 8.240 nan 0.000 0.446 104 W N 2.187 123.504 121.300 0.029 0.000 2.358 104 W HA -0.141 4.508 4.660 -0.018 0.000 0.303 104 W C 1.953 178.484 176.519 0.021 0.000 1.208 104 W CA 1.238 58.600 57.345 0.028 0.000 1.274 104 W CB -0.537 28.935 29.460 0.020 0.000 1.138 104 W HN 0.406 nan 8.180 nan 0.000 0.515 105 N N 0.194 119.005 118.700 0.185 0.000 2.120 105 N HA -0.269 4.460 4.740 -0.019 0.000 0.188 105 N C 1.797 177.297 175.510 -0.017 0.000 1.024 105 N CA 1.821 54.902 53.050 0.052 0.000 0.852 105 N CB -0.474 38.049 38.487 0.060 0.000 1.003 105 N HN 0.013 nan 8.380 nan 0.000 0.424 106 M N 1.244 120.880 119.600 0.060 0.000 2.108 106 M HA -0.092 4.376 4.480 -0.019 0.000 0.261 106 M C 1.570 177.912 176.300 0.070 0.000 1.066 106 M CA 1.494 56.875 55.300 0.134 0.000 1.107 106 M CB -0.294 32.407 32.600 0.168 0.000 1.356 106 M HN 0.101 nan 8.290 nan 0.000 0.406 107 L N -0.740 120.466 121.223 -0.029 0.000 2.083 107 L HA -0.225 4.104 4.340 -0.019 0.000 0.209 107 L C 2.498 179.323 176.870 -0.075 0.000 1.083 107 L CA 1.391 56.197 54.840 -0.058 0.000 0.752 107 L CB -0.925 41.009 42.059 -0.208 0.000 0.899 107 L HN 0.443 nan 8.230 nan 0.000 0.433 108 Q N -0.583 119.107 119.800 -0.183 0.000 2.096 108 Q HA -0.130 4.199 4.340 -0.019 0.000 0.197 108 Q C 2.069 177.954 176.000 -0.192 0.000 0.964 108 Q CA 0.863 56.543 55.803 -0.206 0.000 0.838 108 Q CB -0.048 28.565 28.738 -0.208 0.000 0.906 108 Q HN 0.396 nan 8.270 nan 0.000 0.444 109 N N 0.759 119.345 118.700 -0.190 0.000 2.166 109 N HA -0.105 4.624 4.740 -0.019 0.000 0.186 109 N C 1.645 177.082 175.510 -0.121 0.000 1.019 109 N CA 0.980 53.860 53.050 -0.284 0.000 0.856 109 N CB 0.007 38.119 38.487 -0.625 0.000 0.993 109 N HN 0.224 nan 8.380 nan 0.000 0.426 110 L N 0.095 121.354 121.223 0.060 0.000 2.217 110 L HA -0.109 4.220 4.340 -0.019 0.000 0.211 110 L C 2.195 179.096 176.870 0.052 0.000 1.107 110 L CA 0.294 55.241 54.840 0.179 0.000 0.783 110 L CB -0.304 41.936 42.059 0.303 0.000 0.919 110 L HN 0.160 nan 8.230 nan 0.000 0.442 111 L N 0.380 121.445 121.223 -0.263 0.000 2.056 111 L HA -0.188 4.141 4.340 -0.019 0.000 0.207 111 L C 2.486 179.160 176.870 -0.326 0.000 1.078 111 L CA 1.836 56.194 54.840 -0.803 0.000 0.749 111 L CB -0.532 40.995 42.059 -0.887 0.000 0.901 111 L HN 0.019 nan 8.230 nan 0.000 0.433 112 K N -0.865 119.388 120.400 -0.244 0.000 2.025 112 K HA -0.098 4.211 4.320 -0.019 0.000 0.207 112 K C 1.980 178.279 176.600 -0.501 0.000 1.049 112 K CA 1.728 57.814 56.287 -0.335 0.000 0.933 112 K CB -0.284 31.931 32.500 -0.475 0.000 0.714 112 K HN 0.171 nan 8.250 nan 0.000 0.438 113 M N -0.848 118.556 119.600 -0.327 0.000 2.067 113 M HA -0.012 4.457 4.480 -0.019 0.000 0.260 113 M C 2.211 178.515 176.300 0.008 0.000 1.069 113 M CA 2.143 57.351 55.300 -0.154 0.000 1.117 113 M CB -1.382 31.226 32.600 0.014 0.000 1.334 113 M HN 0.334 nan 8.290 nan 0.000 0.407 114 G N -1.333 107.473 108.800 0.011 0.000 2.559 114 G HA2 0.148 4.097 3.960 -0.019 0.000 0.209 114 G HA3 0.148 4.097 3.960 -0.019 0.000 0.209 114 G C 1.554 176.444 174.900 -0.016 0.000 1.151 114 G CA 0.585 45.722 45.100 0.061 0.000 0.824 114 G HN 0.533 nan 8.290 nan 0.000 0.543 115 G N -0.158 108.545 108.800 -0.160 0.000 2.402 115 G HA2 -0.015 3.934 3.960 -0.019 0.000 0.216 115 G HA3 -0.015 3.934 3.960 -0.019 0.000 0.216 115 G C 1.476 176.056 174.900 -0.533 0.000 1.162 115 G CA 0.926 45.788 45.100 -0.396 0.000 0.777 115 G HN 0.417 nan 8.290 nan 0.000 0.539 116 Y N -1.425 118.826 120.300 -0.083 0.000 2.331 116 Y HA 0.257 4.795 4.550 -0.020 0.000 0.282 116 Y C 2.680 178.686 175.900 0.176 0.000 1.140 116 Y CA 0.190 58.293 58.100 0.005 0.000 1.198 116 Y CB -0.534 37.883 38.460 -0.073 0.000 1.159 116 Y HN 0.022 nan 8.280 nan 0.000 0.512 117 Y N 0.222 120.631 120.300 0.181 0.000 2.207 117 Y HA -0.154 4.384 4.550 -0.020 0.000 0.287 117 Y C 2.507 178.490 175.900 0.138 0.000 1.156 117 Y CA 0.628 58.818 58.100 0.150 0.000 1.182 117 Y CB -1.425 37.127 38.460 0.154 0.000 0.979 117 Y HN 0.161 nan 8.280 nan 0.000 0.521 118 A N -0.545 122.444 122.820 0.283 0.000 2.067 118 A HA -0.075 4.234 4.320 -0.019 0.000 0.217 118 A C 2.134 179.807 177.584 0.148 0.000 1.156 118 A CA 1.758 53.923 52.037 0.213 0.000 0.683 118 A CB -0.897 18.209 19.000 0.177 0.000 0.808 118 A HN 0.473 nan 8.150 nan 0.000 0.455 119 T N -4.149 110.474 114.554 0.115 0.000 3.040 119 T HA 0.457 4.796 4.350 -0.019 0.000 0.250 119 T C 1.715 176.469 174.700 0.090 0.000 1.058 119 T CA 0.886 63.026 62.100 0.066 0.000 0.988 119 T CB 0.126 69.010 68.868 0.026 0.000 0.993 119 T HN 0.371 nan 8.240 nan 0.000 0.519 120 A N 2.623 125.524 122.820 0.134 0.000 1.902 120 A HA -0.038 4.271 4.320 -0.019 0.000 0.217 120 A C 2.695 180.346 177.584 0.113 0.000 1.181 120 A CA 2.116 54.239 52.037 0.143 0.000 0.623 120 A CB -1.060 18.045 19.000 0.175 0.000 0.818 120 A HN 0.724 nan 8.150 nan 0.000 0.443 121 S N -0.288 115.465 115.700 0.088 0.000 2.395 121 S HA 0.204 4.663 4.470 -0.019 0.000 0.225 121 S C 2.088 176.742 174.600 0.090 0.000 1.027 121 S CA 1.075 59.319 58.200 0.074 0.000 0.965 121 S CB -0.519 62.705 63.200 0.041 0.000 0.812 121 S HN 0.826 nan 8.310 nan 0.000 0.482 122 A N 2.244 125.117 122.820 0.089 0.000 1.930 122 A HA 0.017 4.326 4.320 -0.019 0.000 0.217 122 A C 2.267 180.041 177.584 0.316 0.000 1.175 122 A CA 1.371 53.529 52.037 0.203 0.000 0.627 122 A CB -0.552 18.534 19.000 0.145 0.000 0.815 122 A HN 0.543 nan 8.150 nan 0.000 0.443 123 K N -0.355 120.170 120.400 0.208 0.000 2.026 123 K HA -0.160 4.149 4.320 -0.019 0.000 0.208 123 K C 2.258 178.969 176.600 0.186 0.000 1.048 123 K CA 1.627 58.041 56.287 0.211 0.000 0.929 123 K CB -0.178 32.411 32.500 0.148 0.000 0.713 123 K HN 0.457 nan 8.250 nan 0.000 0.439 124 K N 0.192 120.676 120.400 0.140 0.000 2.057 124 K HA -0.205 4.103 4.320 -0.019 0.000 0.207 124 K C 2.158 178.792 176.600 0.057 0.000 1.049 124 K CA 1.395 57.737 56.287 0.092 0.000 0.931 124 K CB -0.173 32.376 32.500 0.082 0.000 0.714 124 K HN 0.127 nan 8.250 nan 0.000 0.440 125 Y N -0.196 120.057 120.300 -0.079 0.000 2.242 125 Y HA -0.240 4.300 4.550 -0.017 0.000 0.291 125 Y C 1.347 177.041 175.900 -0.342 0.000 1.137 125 Y CA 1.734 59.678 58.100 -0.261 0.000 1.181 125 Y CB 0.064 38.270 38.460 -0.423 0.000 0.989 125 Y HN 0.105 nan 8.280 nan 0.000 0.527 126 Y N -2.390 118.000 120.300 0.150 0.000 2.500 126 Y HA 0.124 4.662 4.550 -0.019 0.000 0.284 126 Y C 0.975 176.876 175.900 0.002 0.000 1.118 126 Y CA 0.240 58.375 58.100 0.059 0.000 1.241 126 Y CB 0.001 38.548 38.460 0.146 0.000 1.171 126 Y HN -0.153 nan 8.280 nan 0.000 0.540 127 M N 1.226 120.938 119.600 0.186 0.000 2.253 127 M HA -0.278 4.191 4.480 -0.019 0.000 0.195 127 M C -0.005 176.352 176.300 0.095 0.000 0.512 127 M CA 0.564 55.927 55.300 0.106 0.000 0.442 127 M CB -1.584 31.034 32.600 0.029 0.000 1.189 127 M HN 0.336 nan 8.290 nan 0.000 0.923 128 R N 0.653 121.240 120.500 0.145 0.000 2.522 128 R HA 0.176 4.505 4.340 -0.019 0.000 0.284 128 R C 0.069 176.430 176.300 0.102 0.000 1.032 128 R CA 0.465 56.627 56.100 0.102 0.000 1.049 128 R CB 0.618 31.000 30.300 0.135 0.000 0.956 128 R HN 0.295 nan 8.270 nan 0.000 0.422 129 T N 5.325 119.921 114.554 0.070 0.000 2.916 129 T HA 0.087 4.426 4.350 -0.019 0.000 0.303 129 T C 0.368 175.151 174.700 0.139 0.000 1.025 129 T CA 0.009 62.133 62.100 0.040 0.000 1.142 129 T CB 0.401 69.265 68.868 -0.007 0.000 0.947 129 T HN 0.483 nan 8.240 nan 0.000 0.544 130 R N 3.793 124.230 120.500 -0.106 0.000 2.531 130 R HA 0.209 4.538 4.340 -0.019 0.000 0.273 130 R C -1.428 174.531 176.300 -0.569 0.000 1.070 130 R CA -1.952 53.968 56.100 -0.301 0.000 1.112 130 R CB 0.160 30.302 30.300 -0.262 0.000 1.049 130 R HN 0.374 nan 8.270 nan 0.000 0.508 131 P HA -0.215 nan 4.420 nan 0.000 0.215 131 P C 1.168 178.039 177.300 -0.715 0.000 1.157 131 P CA 1.580 63.822 63.100 -1.430 0.000 0.868 131 P CB -0.175 30.408 31.700 -1.862 0.000 0.788 132 F N -0.457 119.244 119.950 -0.414 0.000 2.250 132 F HA -0.108 4.408 4.527 -0.019 0.000 0.301 132 F C 1.745 177.500 175.800 -0.075 0.000 1.077 132 F CA 0.879 58.830 58.000 -0.083 0.000 1.348 132 F CB -2.013 37.027 39.000 0.066 0.000 1.040 132 F HN -0.285 nan 8.300 nan 0.000 0.509 133 V N 0.657 120.006 119.914 -0.942 0.000 2.379 133 V HA -0.212 3.897 4.120 -0.019 0.000 0.245 133 V C 2.470 178.343 176.094 -0.369 0.000 1.044 133 V CA 1.518 63.415 62.300 -0.672 0.000 1.036 133 V CB -0.681 30.704 31.823 -0.729 0.000 0.664 133 V HN 0.412 nan 8.190 nan 0.000 0.453 134 L N -1.087 119.917 121.223 -0.366 0.000 2.191 134 L HA -0.032 4.297 4.340 -0.019 0.000 0.212 134 L C 1.555 178.075 176.870 -0.584 0.000 1.103 134 L CA 1.976 56.571 54.840 -0.408 0.000 0.769 134 L CB -0.294 41.554 42.059 -0.352 0.000 0.908 134 L HN 0.302 nan 8.230 nan 0.000 0.438 135 F N -0.621 119.204 119.950 -0.210 0.000 2.654 135 F HA 0.288 4.803 4.527 -0.019 0.000 0.303 135 F C 0.629 176.197 175.800 -0.386 0.000 1.099 135 F CA -0.778 57.088 58.000 -0.223 0.000 1.270 135 F CB -0.188 38.728 39.000 -0.140 0.000 1.024 135 F HN 0.003 nan 8.300 nan 0.000 0.548 136 N N 1.591 120.215 118.700 -0.126 0.000 2.708 136 N HA -0.249 4.480 4.740 -0.019 0.000 0.255 136 N C -0.622 174.875 175.510 -0.022 0.000 1.046 136 N CA 0.849 53.852 53.050 -0.078 0.000 0.715 136 N CB -1.800 36.640 38.487 -0.079 0.000 0.895 136 N HN 0.559 nan 8.380 nan 0.000 0.545 137 H N -1.468 117.708 119.070 0.177 0.000 2.941 137 H HA 0.524 5.069 4.556 -0.019 0.000 0.344 137 H C 0.107 175.629 175.328 0.323 0.000 1.235 137 H CA -0.625 55.529 56.048 0.177 0.000 1.149 137 H CB 1.429 31.174 29.762 -0.028 0.000 1.885 137 H HN 0.252 nan 8.280 nan 0.000 0.558 138 S N -0.155 115.816 115.700 0.453 0.000 2.730 138 S HA 0.393 4.852 4.470 -0.019 0.000 0.284 138 S C 0.366 175.140 174.600 0.291 0.000 1.153 138 S CA -0.509 57.872 58.200 0.302 0.000 0.995 138 S CB 1.625 64.957 63.200 0.220 0.000 1.058 138 S HN 0.719 nan 8.310 nan 0.000 0.552 139 T N -2.677 111.872 114.554 -0.009 0.000 2.880 139 T HA 0.282 4.621 4.350 -0.019 0.000 0.279 139 T C 1.503 176.226 174.700 0.040 0.000 0.990 139 T CA -0.265 61.807 62.100 -0.046 0.000 0.938 139 T CB 0.297 68.933 68.868 -0.387 0.000 1.206 139 T HN 1.244 nan 8.240 nan 0.000 0.573 140 c N -0.715 117.717 118.600 -0.281 0.000 2.539 140 c HA 0.422 4.981 4.570 -0.019 0.000 0.271 140 c C 1.170 175.129 174.090 -0.219 0.000 1.412 140 c CA -0.591 55.431 56.329 -0.512 0.000 1.729 140 c CB -1.600 40.127 42.510 -1.306 0.000 1.739 140 c HN 0.824 nan 8.230 nan 0.000 0.570 141 R N 0.460 120.869 120.500 -0.151 0.000 2.718 141 R HA 0.250 4.579 4.340 -0.019 0.000 0.266 141 R C -2.274 173.980 176.300 -0.077 0.000 1.776 141 R CA -1.148 54.898 56.100 -0.090 0.000 1.567 141 R CB 0.859 31.109 30.300 -0.084 0.000 1.336 141 R HN 0.112 nan 8.270 nan 0.000 0.619 142 P HA -0.148 nan 4.420 nan 0.000 0.218 142 P C 0.298 177.585 177.300 -0.021 0.000 1.148 142 P CA 1.156 64.235 63.100 -0.035 0.000 0.822 142 P CB 0.415 32.126 31.700 0.018 0.000 0.784 143 E N -0.446 119.751 120.200 -0.005 0.000 2.219 143 E HA -0.180 4.159 4.350 -0.019 0.000 0.198 143 E C 1.015 177.620 176.600 0.009 0.000 0.998 143 E CA 1.277 57.682 56.400 0.008 0.000 0.818 143 E CB -0.779 28.930 29.700 0.014 0.000 0.741 143 E HN 0.344 nan 8.360 nan 0.000 0.477 144 D N -0.389 120.007 120.400 -0.006 0.000 2.369 144 D HA 0.033 4.661 4.640 -0.019 0.000 0.211 144 D C 0.951 177.250 176.300 -0.002 0.000 1.077 144 D CA 0.085 54.092 54.000 0.012 0.000 0.842 144 D CB 0.152 40.971 40.800 0.031 0.000 0.947 144 D HN 0.257 nan 8.370 nan 0.000 0.509 145 E N 0.586 120.765 120.200 -0.035 0.000 2.072 145 E HA -0.130 4.209 4.350 -0.019 0.000 0.191 145 E C 1.452 178.105 176.600 0.088 0.000 0.985 145 E CA 0.675 57.056 56.400 -0.031 0.000 0.801 145 E CB -0.050 29.601 29.700 -0.081 0.000 0.750 145 E HN 0.374 nan 8.360 nan 0.000 0.452 146 N N 0.117 118.859 118.700 0.071 0.000 2.036 146 N HA -0.159 4.569 4.740 -0.019 0.000 0.195 146 N C 1.885 177.441 175.510 0.078 0.000 1.037 146 N CA 1.780 54.876 53.050 0.077 0.000 0.855 146 N CB -0.130 38.391 38.487 0.057 0.000 1.033 146 N HN 0.073 nan 8.380 nan 0.000 0.423 147 T N 1.841 116.437 114.554 0.070 0.000 2.652 147 T HA -0.117 4.222 4.350 -0.019 0.000 0.267 147 T C 2.019 176.773 174.700 0.089 0.000 1.039 147 T CA 0.931 63.078 62.100 0.078 0.000 1.153 147 T CB -0.445 68.474 68.868 0.085 0.000 0.863 147 T HN 0.164 nan 8.240 nan 0.000 0.428 148 L N 0.302 121.578 121.223 0.088 0.000 2.131 148 L HA -0.071 4.258 4.340 -0.019 0.000 0.210 148 L C 2.853 179.785 176.870 0.104 0.000 1.092 148 L CA 1.221 56.109 54.840 0.081 0.000 0.759 148 L CB -0.522 41.567 42.059 0.051 0.000 0.903 148 L HN 0.166 nan 8.230 nan 0.000 0.435 149 R N 0.312 120.894 120.500 0.136 0.000 2.193 149 R HA -0.119 4.210 4.340 -0.019 0.000 0.229 149 R C 1.726 178.054 176.300 0.047 0.000 1.110 149 R CA 0.870 57.024 56.100 0.090 0.000 0.988 149 R CB -0.049 30.310 30.300 0.098 0.000 0.871 149 R HN 0.379 nan 8.270 nan 0.000 0.458 150 K N -0.026 120.409 120.400 0.058 0.000 2.444 150 K HA 0.015 4.324 4.320 -0.019 0.000 0.193 150 K C -0.428 176.205 176.600 0.055 0.000 1.024 150 K CA 0.258 56.575 56.287 0.050 0.000 1.077 150 K CB 0.266 32.799 32.500 0.055 0.000 0.833 150 K HN 0.009 nan 8.250 nan 0.000 0.517 151 D N -0.331 120.104 120.400 0.058 0.000 2.964 151 D HA 0.208 4.837 4.640 -0.019 0.000 0.234 151 D C -0.536 175.804 176.300 0.066 0.000 1.223 151 D CA -0.423 53.621 54.000 0.073 0.000 0.889 151 D CB 1.400 42.253 40.800 0.088 0.000 1.609 151 D HN 0.095 nan 8.370 nan 0.000 0.523 152 G N 1.474 110.327 108.800 0.088 0.000 2.391 152 G HA2 0.095 4.043 3.960 -0.019 0.000 0.234 152 G HA3 0.095 4.043 3.960 -0.019 0.000 0.234 152 G C 0.988 175.967 174.900 0.131 0.000 1.284 152 G CA -0.050 45.121 45.100 0.118 0.000 0.873 152 G HN 0.425 nan 8.290 nan 0.000 0.549 153 S N 1.185 116.980 115.700 0.159 0.000 2.406 153 S HA -0.024 4.434 4.470 -0.019 0.000 0.228 153 S C 0.450 175.231 174.600 0.302 0.000 1.020 153 S CA 0.522 58.835 58.200 0.187 0.000 0.965 153 S CB -0.201 63.136 63.200 0.229 0.000 0.798 153 S HN 0.548 nan 8.310 nan 0.000 0.488 154 Y N 3.293 123.685 120.300 0.154 0.000 2.341 154 Y HA 0.547 5.087 4.550 -0.018 0.000 0.338 154 Y C -2.686 173.291 175.900 0.128 0.000 0.965 154 Y CA -2.782 55.396 58.100 0.130 0.000 1.108 154 Y CB 1.582 40.084 38.460 0.069 0.000 1.180 154 Y HN 0.088 nan 8.280 nan 0.000 0.458 155 P HA 0.096 nan 4.420 nan 0.000 0.278 155 P C -0.826 176.434 177.300 -0.065 0.000 1.266 155 P CA -0.554 62.309 63.100 -0.395 0.000 0.807 155 P CB 1.398 32.828 31.700 -0.449 0.000 1.094 156 S N -0.175 115.504 115.700 -0.035 0.000 2.443 156 S HA 0.233 4.692 4.470 -0.019 0.000 0.284 156 S C 1.781 176.349 174.600 -0.052 0.000 1.206 156 S CA 0.019 58.192 58.200 -0.045 0.000 1.074 156 S CB -1.118 61.934 63.200 -0.248 0.000 0.963 156 S HN 0.562 nan 8.310 nan 0.000 0.501 157 G N 3.464 112.262 108.800 -0.003 0.000 2.432 157 G HA2 -0.152 3.797 3.960 -0.019 0.000 0.219 157 G HA3 -0.152 3.797 3.960 -0.019 0.000 0.219 157 G C 1.258 176.190 174.900 0.053 0.000 1.135 157 G CA 0.538 45.629 45.100 -0.016 0.000 0.767 157 G HN 0.930 nan 8.290 nan 0.000 0.550 158 H N 0.138 119.128 119.070 -0.133 0.000 2.387 158 H HA -0.050 4.494 4.556 -0.019 0.000 0.299 158 H C 1.799 177.034 175.328 -0.155 0.000 1.090 158 H CA 1.102 57.077 56.048 -0.121 0.000 1.332 158 H CB 0.326 29.999 29.762 -0.149 0.000 1.386 158 H HN 0.325 nan 8.280 nan 0.000 0.516 159 D N 0.330 120.686 120.400 -0.073 0.000 2.240 159 D HA 0.008 4.637 4.640 -0.019 0.000 0.206 159 D C 2.260 178.513 176.300 -0.078 0.000 0.963 159 D CA 0.545 54.476 54.000 -0.116 0.000 0.863 159 D CB 0.092 40.807 40.800 -0.142 0.000 0.973 159 D HN 0.290 nan 8.370 nan 0.000 0.501 160 A N 0.868 123.667 122.820 -0.035 0.000 1.940 160 A HA -0.233 4.076 4.320 -0.019 0.000 0.219 160 A C 2.095 179.686 177.584 0.011 0.000 1.176 160 A CA 1.164 53.199 52.037 -0.004 0.000 0.631 160 A CB -0.797 18.212 19.000 0.016 0.000 0.814 160 A HN 0.293 nan 8.150 nan 0.000 0.446 161 Y N 1.892 122.108 120.300 -0.139 0.000 2.153 161 Y HA -0.172 4.366 4.550 -0.020 0.000 0.289 161 Y C 2.887 178.674 175.900 -0.188 0.000 1.127 161 Y CA 1.747 59.748 58.100 -0.164 0.000 1.131 161 Y CB -0.828 37.506 38.460 -0.209 0.000 0.995 161 Y HN 0.397 nan 8.280 nan 0.000 0.505 162 S N -1.479 113.914 115.700 -0.512 0.000 2.402 162 S HA -0.164 4.295 4.470 -0.019 0.000 0.229 162 S C 1.892 176.324 174.600 -0.280 0.000 1.021 162 S CA 1.532 59.368 58.200 -0.607 0.000 0.974 162 S CB -1.163 61.488 63.200 -0.914 0.000 0.800 162 S HN 0.513 nan 8.310 nan 0.000 0.484 163 T N 3.000 117.444 114.554 -0.184 0.000 2.737 163 T HA 0.025 4.364 4.350 -0.019 0.000 0.265 163 T C 1.679 176.275 174.700 -0.174 0.000 1.038 163 T CA 1.306 63.337 62.100 -0.114 0.000 1.144 163 T CB -0.648 68.177 68.868 -0.072 0.000 0.866 163 T HN 0.306 nan 8.240 nan 0.000 0.434 164 L N 1.219 122.347 121.223 -0.160 0.000 2.013 164 L HA -0.052 4.277 4.340 -0.019 0.000 0.212 164 L C 2.184 178.933 176.870 -0.203 0.000 1.073 164 L CA 1.621 56.380 54.840 -0.134 0.000 0.753 164 L CB -1.022 41.032 42.059 -0.009 0.000 0.890 164 L HN 0.167 nan 8.230 nan 0.000 0.432 165 L N -0.094 120.938 121.223 -0.318 0.000 2.017 165 L HA -0.083 4.246 4.340 -0.019 0.000 0.208 165 L C 2.570 179.158 176.870 -0.470 0.000 1.073 165 L CA 2.155 56.723 54.840 -0.453 0.000 0.745 165 L CB -1.377 40.210 42.059 -0.788 0.000 0.894 165 L HN 0.329 nan 8.230 nan 0.000 0.432 166 A N -0.551 122.057 122.820 -0.353 0.000 1.917 166 A HA -0.217 4.092 4.320 -0.019 0.000 0.219 166 A C 2.293 179.765 177.584 -0.186 0.000 1.182 166 A CA 2.176 54.126 52.037 -0.145 0.000 0.633 166 A CB -0.924 18.124 19.000 0.080 0.000 0.819 166 A HN 0.518 nan 8.150 nan 0.000 0.448 167 L N -0.831 120.203 121.223 -0.314 0.000 2.017 167 L HA -0.160 4.169 4.340 -0.019 0.000 0.208 167 L C 2.554 179.191 176.870 -0.390 0.000 1.073 167 L CA 1.218 55.721 54.840 -0.562 0.000 0.745 167 L CB -0.658 40.681 42.059 -1.199 0.000 0.894 167 L HN 0.250 nan 8.230 nan 0.000 0.432 168 V N 0.171 119.985 119.914 -0.165 0.000 2.343 168 V HA -0.273 3.835 4.120 -0.019 0.000 0.247 168 V C 2.390 178.524 176.094 0.066 0.000 1.051 168 V CA 1.570 63.978 62.300 0.180 0.000 1.036 168 V CB -0.340 31.634 31.823 0.252 0.000 0.654 168 V HN 0.348 nan 8.190 nan 0.000 0.451 169 L N -0.263 120.923 121.223 -0.060 0.000 2.131 169 L HA -0.131 4.197 4.340 -0.019 0.000 0.210 169 L C 2.522 179.388 176.870 -0.006 0.000 1.092 169 L CA 1.374 56.182 54.840 -0.054 0.000 0.759 169 L CB -0.561 41.417 42.059 -0.134 0.000 0.903 169 L HN 0.309 nan 8.230 nan 0.000 0.435 170 S N -0.863 114.828 115.700 -0.015 0.000 2.423 170 S HA -0.222 4.236 4.470 -0.019 0.000 0.231 170 S C 1.897 176.526 174.600 0.048 0.000 1.014 170 S CA 1.011 59.218 58.200 0.011 0.000 0.965 170 S CB -0.101 63.087 63.200 -0.019 0.000 0.785 170 S HN 0.442 nan 8.310 nan 0.000 0.495 171 Q N 0.311 120.164 119.800 0.090 0.000 2.187 171 Q HA 0.086 4.415 4.340 -0.019 0.000 0.199 171 Q C 2.182 178.223 176.000 0.070 0.000 0.957 171 Q CA 0.947 56.827 55.803 0.129 0.000 0.857 171 Q CB -0.153 28.735 28.738 0.249 0.000 0.929 171 Q HN 0.585 nan 8.270 nan 0.000 0.453 172 A N 0.428 123.277 122.820 0.049 0.000 1.935 172 A HA 0.036 4.344 4.320 -0.019 0.000 0.214 172 A C 0.994 178.591 177.584 0.022 0.000 1.178 172 A CA 0.632 52.682 52.037 0.021 0.000 0.640 172 A CB 0.226 19.232 19.000 0.010 0.000 0.825 172 A HN 0.104 nan 8.150 nan 0.000 0.447 173 R N -0.298 120.219 120.500 0.027 0.000 2.585 173 R HA 0.210 4.539 4.340 -0.019 0.000 0.278 173 R C -2.335 173.984 176.300 0.031 0.000 1.663 173 R CA -1.499 54.618 56.100 0.028 0.000 1.592 173 R CB 1.124 31.442 30.300 0.031 0.000 1.200 173 R HN 0.256 nan 8.270 nan 0.000 0.611 174 P HA -0.175 nan 4.420 nan 0.000 0.230 174 P C 0.867 178.184 177.300 0.028 0.000 1.158 174 P CA 1.031 64.150 63.100 0.032 0.000 0.769 174 P CB 0.355 32.075 31.700 0.033 0.000 0.807 175 E N 0.098 120.313 120.200 0.025 0.000 2.435 175 E HA -0.091 4.248 4.350 -0.019 0.000 0.195 175 E C 1.141 177.756 176.600 0.025 0.000 1.029 175 E CA 0.487 56.901 56.400 0.023 0.000 0.865 175 E CB -0.248 29.464 29.700 0.020 0.000 0.833 175 E HN 0.146 nan 8.360 nan 0.000 0.510 176 R N 0.426 120.945 120.500 0.031 0.000 2.466 176 R HA 0.350 4.679 4.340 -0.019 0.000 0.279 176 R C 1.567 177.892 176.300 0.042 0.000 0.976 176 R CA 0.538 56.660 56.100 0.038 0.000 1.081 176 R CB 0.192 30.521 30.300 0.048 0.000 1.215 176 R HN 0.225 nan 8.270 nan 0.000 0.546 177 A N 1.980 124.821 122.820 0.034 0.000 1.908 177 A HA -0.275 4.034 4.320 -0.019 0.000 0.218 177 A C 2.231 179.836 177.584 0.034 0.000 1.181 177 A CA 1.676 53.732 52.037 0.032 0.000 0.627 177 A CB -0.269 18.747 19.000 0.026 0.000 0.818 177 A HN 0.482 nan 8.150 nan 0.000 0.445 178 Q N -0.716 119.100 119.800 0.027 0.000 2.084 178 Q HA -0.232 4.097 4.340 -0.019 0.000 0.202 178 Q C 1.588 177.605 176.000 0.029 0.000 0.978 178 Q CA 1.785 57.600 55.803 0.021 0.000 0.844 178 Q CB -0.442 28.302 28.738 0.010 0.000 0.898 178 Q HN 0.567 nan 8.270 nan 0.000 0.426 179 E N 1.368 121.588 120.200 0.033 0.000 2.058 179 E HA -0.127 4.211 4.350 -0.019 0.000 0.194 179 E C 2.037 178.678 176.600 0.069 0.000 0.997 179 E CA 1.504 57.928 56.400 0.039 0.000 0.801 179 E CB -0.240 29.483 29.700 0.039 0.000 0.746 179 E HN 0.347 nan 8.360 nan 0.000 0.450 180 L N -0.032 121.248 121.223 0.095 0.000 2.056 180 L HA -0.139 4.190 4.340 -0.019 0.000 0.207 180 L C 2.382 179.343 176.870 0.152 0.000 1.078 180 L CA 1.127 56.061 54.840 0.157 0.000 0.749 180 L CB -0.483 41.652 42.059 0.127 0.000 0.901 180 L HN 0.158 nan 8.230 nan 0.000 0.433 181 A N -0.152 122.727 122.820 0.100 0.000 1.933 181 A HA -0.243 4.066 4.320 -0.019 0.000 0.218 181 A C 2.445 180.115 177.584 0.144 0.000 1.175 181 A CA 1.746 53.846 52.037 0.106 0.000 0.628 181 A CB -0.559 18.480 19.000 0.065 0.000 0.814 181 A HN 0.343 nan 8.150 nan 0.000 0.444 182 R N -1.058 119.502 120.500 0.101 0.000 2.066 182 R HA -0.144 4.185 4.340 -0.019 0.000 0.232 182 R C 2.398 178.771 176.300 0.122 0.000 1.131 182 R CA 1.557 57.713 56.100 0.094 0.000 0.955 182 R CB -0.238 30.081 30.300 0.032 0.000 0.851 182 R HN 0.341 nan 8.270 nan 0.000 0.432 183 R N 0.293 120.837 120.500 0.073 0.000 2.091 183 R HA -0.063 4.265 4.340 -0.019 0.000 0.238 183 R C 2.121 178.505 176.300 0.140 0.000 1.136 183 R CA 1.990 58.087 56.100 -0.006 0.000 0.959 183 R CB -1.303 28.945 30.300 -0.088 0.000 0.856 183 R HN 0.445 nan 8.270 nan 0.000 0.437 184 G N -0.095 108.872 108.800 0.277 0.000 2.469 184 G HA2 -0.308 3.641 3.960 -0.019 0.000 0.219 184 G HA3 -0.308 3.641 3.960 -0.019 0.000 0.219 184 G C 1.396 176.468 174.900 0.287 0.000 1.150 184 G CA 0.797 46.097 45.100 0.333 0.000 0.763 184 G HN 0.462 nan 8.290 nan 0.000 0.561 185 W N 1.386 122.744 121.300 0.097 0.000 2.354 185 W HA -0.059 4.589 4.660 -0.020 0.000 0.315 185 W C 2.341 178.900 176.519 0.066 0.000 1.206 185 W CA 1.655 59.044 57.345 0.075 0.000 1.290 185 W CB -0.315 29.173 29.460 0.047 0.000 1.152 185 W HN 0.400 nan 8.180 nan 0.000 0.489 186 E N -0.301 120.058 120.200 0.265 0.000 2.097 186 E HA -0.271 4.068 4.350 -0.019 0.000 0.196 186 E C 2.000 178.590 176.600 -0.017 0.000 1.000 186 E CA 1.964 58.418 56.400 0.091 0.000 0.804 186 E CB -0.740 28.935 29.700 -0.042 0.000 0.740 186 E HN 0.105 nan 8.360 nan 0.000 0.454 187 F N 0.587 120.512 119.950 -0.041 0.000 2.087 187 F HA -0.208 4.308 4.527 -0.018 0.000 0.299 187 F C 2.437 178.178 175.800 -0.098 0.000 1.100 187 F CA 1.656 59.611 58.000 -0.075 0.000 1.226 187 F CB -0.994 37.962 39.000 -0.073 0.000 0.983 187 F HN 0.084 nan 8.300 nan 0.000 0.479 188 G N -1.172 107.656 108.800 0.046 0.000 2.446 188 G HA2 -0.268 3.681 3.960 -0.019 0.000 0.217 188 G HA3 -0.268 3.681 3.960 -0.019 0.000 0.217 188 G C 1.517 176.375 174.900 -0.071 0.000 1.168 188 G CA 0.806 45.845 45.100 -0.102 0.000 0.771 188 G HN 0.373 nan 8.290 nan 0.000 0.551 189 Q N 0.324 120.091 119.800 -0.056 0.000 2.050 189 Q HA -0.085 4.244 4.340 -0.019 0.000 0.202 189 Q C 3.033 179.037 176.000 0.008 0.000 0.980 189 Q CA 1.535 57.342 55.803 0.007 0.000 0.840 189 Q CB -0.227 28.551 28.738 0.067 0.000 0.898 189 Q HN 0.433 nan 8.270 nan 0.000 0.424 190 S N 0.623 116.319 115.700 -0.006 0.000 2.359 190 S HA -0.200 4.258 4.470 -0.019 0.000 0.223 190 S C 1.865 176.460 174.600 -0.009 0.000 1.039 190 S CA 1.449 59.634 58.200 -0.025 0.000 1.042 190 S CB -0.184 62.993 63.200 -0.038 0.000 0.915 190 S HN 0.221 nan 8.310 nan 0.000 0.439 191 R N 0.663 121.185 120.500 0.037 0.000 2.105 191 R HA 0.000 4.329 4.340 -0.019 0.000 0.239 191 R C 2.128 178.473 176.300 0.076 0.000 1.135 191 R CA 0.869 57.010 56.100 0.067 0.000 0.967 191 R CB -0.960 29.346 30.300 0.011 0.000 0.861 191 R HN 0.285 nan 8.270 nan 0.000 0.442 192 V N 0.245 120.190 119.914 0.052 0.000 2.379 192 V HA -0.169 3.940 4.120 -0.019 0.000 0.245 192 V C 2.036 178.168 176.094 0.063 0.000 1.044 192 V CA 1.619 63.962 62.300 0.073 0.000 1.036 192 V CB -0.321 31.534 31.823 0.055 0.000 0.664 192 V HN 0.231 nan 8.190 nan 0.000 0.453 193 I N -0.738 119.845 120.570 0.023 0.000 2.315 193 I HA -0.255 3.904 4.170 -0.019 0.000 0.248 193 I C 2.554 178.624 176.117 -0.078 0.000 1.117 193 I CA 1.338 62.645 61.300 0.012 0.000 1.404 193 I CB -0.423 37.578 38.000 0.002 0.000 1.071 193 I HN 0.396 nan 8.210 nan 0.000 0.419 194 c N 0.706 119.210 118.600 -0.160 0.000 2.435 194 c HA 0.081 4.640 4.570 -0.019 0.000 0.279 194 c C 2.127 176.157 174.090 -0.101 0.000 1.321 194 c CA 1.088 57.232 56.329 -0.309 0.000 1.752 194 c CB -1.346 41.030 42.510 -0.224 0.000 1.959 194 c HN 0.792 nan 8.230 nan 0.000 0.500 195 G N -0.963 107.876 108.800 0.065 0.000 2.159 195 G HA2 -0.116 3.833 3.960 -0.019 0.000 0.227 195 G HA3 -0.116 3.833 3.960 -0.019 0.000 0.227 195 G C 0.753 175.729 174.900 0.126 0.000 0.986 195 G CA 0.345 45.593 45.100 0.247 0.000 0.651 195 G HN 1.105 nan 8.290 nan 0.000 0.523 196 A N -0.632 122.176 122.820 -0.021 0.000 2.275 196 A HA 0.612 4.921 4.320 -0.019 0.000 0.212 196 A C 0.638 177.923 177.584 -0.499 0.000 1.201 196 A CA 1.064 53.010 52.037 -0.152 0.000 0.843 196 A CB 0.084 18.913 19.000 -0.284 0.000 0.873 196 A HN 0.737 nan 8.150 nan 0.000 0.492 197 H N -3.277 115.734 119.070 -0.098 0.000 2.930 197 H HA 0.467 5.012 4.556 -0.018 0.000 0.371 197 H C -1.235 174.037 175.328 -0.093 0.000 1.169 197 H CA -0.745 55.251 56.048 -0.087 0.000 1.157 197 H CB 0.685 30.439 29.762 -0.014 0.000 1.789 197 H HN 0.439 nan 8.280 nan 0.000 0.547 198 W N 1.039 122.457 121.300 0.196 0.000 2.283 198 W HA 0.179 4.827 4.660 -0.019 0.000 0.341 198 W C 1.688 178.273 176.519 0.110 0.000 1.206 198 W CA -0.348 57.076 57.345 0.131 0.000 1.294 198 W CB 0.698 30.236 29.460 0.130 0.000 1.154 198 W HN 0.670 nan 8.180 nan 0.000 0.613 199 Q N 1.311 121.296 119.800 0.309 0.000 2.112 199 Q HA -0.253 4.075 4.340 -0.019 0.000 0.206 199 Q C 2.139 178.258 176.000 0.198 0.000 0.987 199 Q CA 3.045 58.949 55.803 0.168 0.000 0.858 199 Q CB -0.496 28.271 28.738 0.049 0.000 0.905 199 Q HN 0.537 nan 8.270 nan 0.000 0.420 200 S N -0.372 115.476 115.700 0.246 0.000 2.399 200 S HA -0.158 4.301 4.470 -0.019 0.000 0.231 200 S C 1.412 176.189 174.600 0.296 0.000 1.022 200 S CA 1.176 59.518 58.200 0.237 0.000 0.983 200 S CB -0.446 62.863 63.200 0.182 0.000 0.803 200 S HN 0.414 nan 8.310 nan 0.000 0.480 201 D N 1.770 122.388 120.400 0.364 0.000 2.117 201 D HA -0.041 4.588 4.640 -0.019 0.000 0.197 201 D C 2.169 178.534 176.300 0.110 0.000 0.987 201 D CA 1.084 55.271 54.000 0.311 0.000 0.829 201 D CB -0.650 40.386 40.800 0.393 0.000 0.961 201 D HN 0.355 nan 8.370 nan 0.000 0.460 202 V N 1.791 121.757 119.914 0.087 0.000 2.295 202 V HA -0.215 3.894 4.120 -0.019 0.000 0.246 202 V C 1.921 177.994 176.094 -0.035 0.000 1.049 202 V CA 1.769 64.053 62.300 -0.027 0.000 1.024 202 V CB -0.416 31.376 31.823 -0.051 0.000 0.648 202 V HN 0.055 nan 8.190 nan 0.000 0.447 203 D N 0.614 121.023 120.400 0.014 0.000 2.097 203 D HA -0.140 4.489 4.640 -0.019 0.000 0.195 203 D C 2.229 178.560 176.300 0.052 0.000 0.989 203 D CA 1.781 55.792 54.000 0.019 0.000 0.827 203 D CB -0.434 40.408 40.800 0.070 0.000 0.966 203 D HN 0.442 nan 8.370 nan 0.000 0.456 204 A N 0.752 123.605 122.820 0.054 0.000 1.933 204 A HA -0.008 4.301 4.320 -0.019 0.000 0.218 204 A C 2.378 179.983 177.584 0.035 0.000 1.175 204 A CA 2.025 54.079 52.037 0.028 0.000 0.628 204 A CB -1.043 17.873 19.000 -0.140 0.000 0.814 204 A HN 0.306 nan 8.150 nan 0.000 0.444 205 G N -0.537 108.252 108.800 -0.018 0.000 2.422 205 G HA2 -0.220 3.729 3.960 -0.019 0.000 0.218 205 G HA3 -0.220 3.729 3.960 -0.019 0.000 0.218 205 G C 1.752 176.662 174.900 0.017 0.000 1.146 205 G CA 0.867 45.956 45.100 -0.019 0.000 0.769 205 G HN 0.572 nan 8.290 nan 0.000 0.547 206 R N -1.203 119.309 120.500 0.019 0.000 2.081 206 R HA -0.081 4.248 4.340 -0.019 0.000 0.235 206 R C 2.285 178.643 176.300 0.098 0.000 1.131 206 R CA 1.313 57.429 56.100 0.028 0.000 0.960 206 R CB -0.491 29.812 30.300 0.006 0.000 0.856 206 R HN 0.481 nan 8.270 nan 0.000 0.436 207 Y N 1.010 121.328 120.300 0.030 0.000 2.200 207 Y HA -0.202 4.338 4.550 -0.017 0.000 0.290 207 Y C 2.123 178.079 175.900 0.094 0.000 1.137 207 Y CA 1.198 59.338 58.100 0.066 0.000 1.163 207 Y CB -0.197 38.320 38.460 0.095 0.000 0.988 207 Y HN -0.236 nan 8.280 nan 0.000 0.518 208 V N -0.053 119.967 119.914 0.176 0.000 2.287 208 V HA -0.312 3.797 4.120 -0.019 0.000 0.248 208 V C 2.628 178.745 176.094 0.037 0.000 1.053 208 V CA 2.005 64.396 62.300 0.151 0.000 1.027 208 V CB -1.591 30.324 31.823 0.153 0.000 0.646 208 V HN 0.630 nan 8.190 nan 0.000 0.447 209 G N -0.422 108.390 108.800 0.020 0.000 2.469 209 G HA2 -0.268 3.680 3.960 -0.019 0.000 0.220 209 G HA3 -0.268 3.680 3.960 -0.019 0.000 0.220 209 G C 1.708 176.597 174.900 -0.020 0.000 1.136 209 G CA 1.175 46.274 45.100 -0.002 0.000 0.759 209 G HN 0.643 nan 8.290 nan 0.000 0.562 210 A N -0.228 122.550 122.820 -0.071 0.000 1.968 210 A HA 0.225 4.534 4.320 -0.019 0.000 0.217 210 A C 2.562 180.095 177.584 -0.086 0.000 1.169 210 A CA 1.526 53.525 52.037 -0.065 0.000 0.638 210 A CB -0.321 18.614 19.000 -0.108 0.000 0.812 210 A HN 0.245 nan 8.150 nan 0.000 0.446 211 V N -0.011 119.765 119.914 -0.230 0.000 2.379 211 V HA -0.201 3.908 4.120 -0.019 0.000 0.245 211 V C 2.567 178.587 176.094 -0.124 0.000 1.044 211 V CA 2.314 64.452 62.300 -0.270 0.000 1.036 211 V CB -0.533 31.024 31.823 -0.442 0.000 0.664 211 V HN 0.729 nan 8.190 nan 0.000 0.453 212 E N 0.185 120.365 120.200 -0.034 0.000 2.106 212 E HA -0.232 4.106 4.350 -0.019 0.000 0.192 212 E C 1.901 178.489 176.600 -0.019 0.000 0.984 212 E CA 1.314 57.720 56.400 0.010 0.000 0.806 212 E CB -0.453 29.297 29.700 0.084 0.000 0.750 212 E HN 0.484 nan 8.360 nan 0.000 0.458 213 F N 0.857 120.711 119.950 -0.159 0.000 2.091 213 F HA -0.215 4.306 4.527 -0.010 0.000 0.299 213 F C 2.033 177.693 175.800 -0.233 0.000 1.103 213 F CA 1.943 59.817 58.000 -0.210 0.000 1.228 213 F CB -0.812 38.103 39.000 -0.142 0.000 0.984 213 F HN 0.131 nan 8.300 nan 0.000 0.477 214 A N 0.179 122.872 122.820 -0.213 0.000 1.898 214 A HA -0.168 4.141 4.320 -0.019 0.000 0.216 214 A C 2.195 179.603 177.584 -0.293 0.000 1.181 214 A CA 1.666 53.528 52.037 -0.293 0.000 0.620 214 A CB -0.742 18.158 19.000 -0.167 0.000 0.819 214 A HN 0.405 nan 8.150 nan 0.000 0.442 215 R N 0.332 120.691 120.500 -0.236 0.000 2.081 215 R HA -0.011 4.318 4.340 -0.019 0.000 0.235 215 R C 1.775 177.916 176.300 -0.265 0.000 1.131 215 R CA 1.758 57.727 56.100 -0.219 0.000 0.960 215 R CB -1.036 29.153 30.300 -0.185 0.000 0.856 215 R HN 0.476 nan 8.270 nan 0.000 0.436 216 L N 0.588 121.588 121.223 -0.371 0.000 2.131 216 L HA -0.186 4.143 4.340 -0.019 0.000 0.210 216 L C 2.315 178.837 176.870 -0.580 0.000 1.092 216 L CA 1.127 55.616 54.840 -0.585 0.000 0.759 216 L CB -0.523 40.871 42.059 -1.108 0.000 0.903 216 L HN 0.281 nan 8.230 nan 0.000 0.435 217 Q N -0.478 119.011 119.800 -0.518 0.000 2.234 217 Q HA -0.186 4.143 4.340 -0.019 0.000 0.206 217 Q C 2.172 178.102 176.000 -0.116 0.000 0.980 217 Q CA 1.994 57.638 55.803 -0.266 0.000 0.869 217 Q CB -0.680 27.866 28.738 -0.321 0.000 0.912 217 Q HN 0.639 nan 8.270 nan 0.000 0.436 218 T N -2.925 111.546 114.554 -0.138 0.000 3.129 218 T HA 0.238 4.577 4.350 -0.019 0.000 0.251 218 T C 0.837 175.513 174.700 -0.041 0.000 1.117 218 T CA -0.119 61.931 62.100 -0.083 0.000 1.034 218 T CB -0.021 68.788 68.868 -0.097 0.000 0.968 218 T HN 0.019 nan 8.240 nan 0.000 0.526 219 I N 2.309 122.866 120.570 -0.021 0.000 2.328 219 I HA 0.309 4.468 4.170 -0.019 0.000 0.287 219 I C -1.777 174.377 176.117 0.061 0.000 1.012 219 I CA -2.867 58.452 61.300 0.031 0.000 1.195 219 I CB 2.292 40.330 38.000 0.062 0.000 1.350 219 I HN -0.121 nan 8.210 nan 0.000 0.464 220 P HA -0.232 nan 4.420 nan 0.000 0.216 220 P C 1.518 178.847 177.300 0.048 0.000 1.153 220 P CA 1.331 64.453 63.100 0.038 0.000 0.858 220 P CB 0.300 32.021 31.700 0.035 0.000 0.789 221 A N -1.316 121.566 122.820 0.104 0.000 1.940 221 A HA -0.226 4.082 4.320 -0.019 0.000 0.219 221 A C 2.115 179.747 177.584 0.079 0.000 1.176 221 A CA 1.539 53.677 52.037 0.169 0.000 0.631 221 A CB -1.816 17.375 19.000 0.318 0.000 0.814 221 A HN 0.185 nan 8.150 nan 0.000 0.446 222 F N 0.459 120.232 119.950 -0.295 0.000 2.113 222 F HA -0.168 4.345 4.527 -0.023 0.000 0.297 222 F C 2.473 178.077 175.800 -0.326 0.000 1.103 222 F CA 2.050 59.627 58.000 -0.704 0.000 1.248 222 F CB -0.224 38.322 39.000 -0.757 0.000 0.999 222 F HN 0.187 nan 8.300 nan 0.000 0.475 223 Q N 0.872 120.528 119.800 -0.240 0.000 2.084 223 Q HA -0.207 4.122 4.340 -0.019 0.000 0.202 223 Q C 2.204 178.063 176.000 -0.235 0.000 0.978 223 Q CA 1.796 57.444 55.803 -0.258 0.000 0.844 223 Q CB -0.497 28.195 28.738 -0.076 0.000 0.898 223 Q HN 0.494 nan 8.270 nan 0.000 0.426 224 K N 0.208 120.526 120.400 -0.136 0.000 2.057 224 K HA -0.081 4.228 4.320 -0.019 0.000 0.206 224 K C 2.329 178.874 176.600 -0.091 0.000 1.050 224 K CA 1.292 57.533 56.287 -0.077 0.000 0.935 224 K CB -0.206 32.288 32.500 -0.011 0.000 0.715 224 K HN 0.036 nan 8.250 nan 0.000 0.439 225 S N 1.112 116.750 115.700 -0.103 0.000 2.368 225 S HA -0.122 4.337 4.470 -0.019 0.000 0.225 225 S C 1.945 176.441 174.600 -0.173 0.000 1.030 225 S CA 0.919 59.088 58.200 -0.052 0.000 0.999 225 S CB -0.177 63.114 63.200 0.152 0.000 0.844 225 S HN 0.264 nan 8.310 nan 0.000 0.459 226 L N 1.864 122.837 121.223 -0.416 0.000 2.083 226 L HA 0.168 4.497 4.340 -0.019 0.000 0.209 226 L C 2.437 179.183 176.870 -0.207 0.000 1.083 226 L CA 1.999 56.589 54.840 -0.417 0.000 0.752 226 L CB -1.086 40.541 42.059 -0.721 0.000 0.899 226 L HN 0.320 nan 8.230 nan 0.000 0.433 227 A N -0.662 122.055 122.820 -0.171 0.000 1.972 227 A HA -0.216 4.093 4.320 -0.019 0.000 0.219 227 A C 2.342 179.890 177.584 -0.059 0.000 1.169 227 A CA 1.948 53.928 52.037 -0.095 0.000 0.635 227 A CB -0.449 18.506 19.000 -0.076 0.000 0.810 227 A HN 0.538 nan 8.150 nan 0.000 0.446 228 K N -0.698 119.671 120.400 -0.053 0.000 2.076 228 K HA 0.037 4.346 4.320 -0.019 0.000 0.204 228 K C 1.832 178.426 176.600 -0.010 0.000 1.051 228 K CA 1.010 57.285 56.287 -0.020 0.000 0.949 228 K CB -0.237 32.261 32.500 -0.003 0.000 0.726 228 K HN 0.256 nan 8.250 nan 0.000 0.443 229 V N 1.911 121.814 119.914 -0.019 0.000 2.324 229 V HA -0.299 3.810 4.120 -0.019 0.000 0.250 229 V C 2.436 178.527 176.094 -0.005 0.000 1.060 229 V CA 1.925 64.223 62.300 -0.003 0.000 1.042 229 V CB -0.527 31.287 31.823 -0.015 0.000 0.650 229 V HN 0.343 nan 8.190 nan 0.000 0.450 230 R N 0.004 120.490 120.500 -0.023 0.000 2.081 230 R HA -0.187 4.142 4.340 -0.019 0.000 0.235 230 R C 2.251 178.550 176.300 -0.003 0.000 1.131 230 R CA 1.916 58.008 56.100 -0.014 0.000 0.960 230 R CB -0.211 30.074 30.300 -0.026 0.000 0.856 230 R HN 0.635 nan 8.270 nan 0.000 0.436 231 E N 0.424 120.621 120.200 -0.005 0.000 2.031 231 E HA -0.215 4.124 4.350 -0.019 0.000 0.193 231 E C 1.995 178.601 176.600 0.010 0.000 0.994 231 E CA 1.708 58.109 56.400 0.002 0.000 0.800 231 E CB -0.066 29.634 29.700 -0.000 0.000 0.752 231 E HN 0.491 nan 8.360 nan 0.000 0.447 232 E N 0.490 120.699 120.200 0.015 0.000 2.085 232 E HA -0.183 4.156 4.350 -0.019 0.000 0.194 232 E C 2.076 178.693 176.600 0.028 0.000 0.994 232 E CA 0.880 57.295 56.400 0.025 0.000 0.801 232 E CB -0.028 29.694 29.700 0.037 0.000 0.743 232 E HN 0.243 nan 8.360 nan 0.000 0.453 233 L N 0.655 121.895 121.223 0.027 0.000 2.418 233 L HA -0.003 4.326 4.340 -0.019 0.000 0.218 233 L C 1.462 178.348 176.870 0.027 0.000 1.125 233 L CA 0.324 55.184 54.840 0.033 0.000 0.835 233 L CB -0.020 42.059 42.059 0.033 0.000 0.953 233 L HN 0.096 nan 8.230 nan 0.000 0.454 234 N N -0.780 117.931 118.700 0.020 0.000 2.230 234 N HA -0.008 4.721 4.740 -0.019 0.000 0.202 234 N C 0.036 175.555 175.510 0.015 0.000 1.119 234 N CA 0.079 53.139 53.050 0.017 0.000 0.851 234 N CB 0.523 39.018 38.487 0.013 0.000 0.990 234 N HN 0.196 nan 8.380 nan 0.000 0.497 235 D N 1.847 122.256 120.400 0.016 0.000 2.383 235 D HA 0.043 4.672 4.640 -0.019 0.000 0.252 235 D C 0.950 177.259 176.300 0.014 0.000 1.166 235 D CA 0.047 54.055 54.000 0.013 0.000 0.879 235 D CB 1.202 42.010 40.800 0.013 0.000 1.164 235 D HN 0.019 nan 8.370 nan 0.000 0.462 236 K N 2.980 123.386 120.400 0.011 0.000 2.107 236 K HA -0.253 4.056 4.320 -0.019 0.000 0.211 236 K C 1.333 177.939 176.600 0.011 0.000 1.049 236 K CA 1.773 58.066 56.287 0.010 0.000 0.927 236 K CB -0.207 32.297 32.500 0.008 0.000 0.714 236 K HN 0.504 nan 8.250 nan 0.000 0.452 237 N N 0.303 119.009 118.700 0.010 0.000 2.550 237 N HA -0.039 4.690 4.740 -0.019 0.000 0.186 237 N C 0.889 176.407 175.510 0.013 0.000 1.110 237 N CA 0.253 53.309 53.050 0.009 0.000 0.912 237 N CB 0.143 38.633 38.487 0.006 0.000 0.968 237 N HN 0.196 nan 8.380 nan 0.000 0.448 238 N N 0.107 118.817 118.700 0.018 0.000 2.220 238 N HA 0.136 4.865 4.740 -0.019 0.000 0.195 238 N C -0.301 175.227 175.510 0.029 0.000 1.123 238 N CA 0.069 53.133 53.050 0.024 0.000 0.874 238 N CB 0.635 39.139 38.487 0.030 0.000 0.995 238 N HN 0.159 nan 8.380 nan 0.000 0.498 239 L N 1.196 122.433 121.223 0.024 0.000 2.417 239 L HA 0.308 4.637 4.340 -0.019 0.000 0.268 239 L C 0.160 177.045 176.870 0.025 0.000 1.158 239 L CA -0.048 54.807 54.840 0.026 0.000 0.819 239 L CB 0.707 42.779 42.059 0.021 0.000 1.112 239 L HN -0.197 nan 8.230 nan 0.000 0.458 240 L N 0.965 122.205 121.223 0.028 0.000 2.341 240 L HA 0.485 4.814 4.340 -0.019 0.000 0.267 240 L C 0.293 177.177 176.870 0.022 0.000 1.009 240 L CA -0.638 54.217 54.840 0.026 0.000 0.819 240 L CB 2.257 44.336 42.059 0.032 0.000 1.323 240 L HN 0.732 nan 8.230 nan 0.000 0.425 241 S N 0.000 115.710 115.700 0.017 0.000 2.498 241 S HA 0.000 4.459 4.470 -0.019 0.000 0.327 241 S CA 0.000 58.209 58.200 0.014 0.000 1.107 241 S CB 0.000 63.206 63.200 0.011 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517