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 2jhd_1_A DATA FIRST_RESID 13 DATA SEQUENCE HSPASGRYIQ QXLDQRcQEI AAELcQSGLR KXcVPSSRIV ARNAVGITHQ DATA SEQUENCE NTLQWRcFDT ASLLESNQEN NGVNcVDDcG HTIPcPGGVH RQNSNHATRH DATA SEQUENCE EILSKLVEEG VQRFcSPYQA SANKYcNDKF PGTIARRSKG FGNNVEVAWR DATA SEQUENCE cYEKASLLYS VYAEcASNcG TTWYcPGGRR GTSTELDKRH YTEEEGIRQA DATA SEQUENCE IGSVDSPcSE VEVcLPKDEN PPLcLDE 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.305 175.328 -0.038 0.000 0.993 13 H CA 0.000 56.053 56.048 0.009 0.000 1.023 13 H CB 0.000 29.793 29.762 0.051 0.000 1.292 14 S N 3.672 119.386 115.700 0.024 0.000 2.562 14 S HA 0.453 4.923 4.470 0.000 0.000 0.275 14 S C -1.563 172.884 174.600 -0.256 0.000 1.281 14 S CA -1.421 56.709 58.200 -0.118 0.000 1.045 14 S CB 0.278 63.370 63.200 -0.179 0.000 0.962 14 S HN 0.233 nan 8.310 nan 0.000 0.503 15 P HA 0.462 nan 4.420 nan 0.000 0.220 15 P C -0.830 175.631 177.300 -1.398 0.000 1.806 15 P CA 0.124 62.672 63.100 -0.920 0.000 0.976 15 P CB -0.424 31.112 31.700 -0.273 0.000 1.952 16 A N 0.323 122.406 122.820 -1.228 0.000 2.539 16 A HA 0.547 4.867 4.320 0.000 0.000 0.296 16 A C -0.097 177.346 177.584 -0.235 0.000 1.073 16 A CA -0.674 50.990 52.037 -0.621 0.000 0.700 16 A CB 1.333 20.174 19.000 -0.266 0.000 1.296 16 A HN 0.187 nan 8.150 nan 0.000 0.405 17 S N 0.293 116.061 115.700 0.114 0.000 2.552 17 S HA 0.310 4.780 4.470 0.000 0.000 0.289 17 S C 1.391 175.995 174.600 0.007 0.000 1.304 17 S CA 0.483 58.819 58.200 0.226 0.000 1.063 17 S CB 0.500 63.794 63.200 0.156 0.000 0.848 17 S HN 1.603 nan 8.310 nan 0.000 0.499 18 G N 2.869 111.510 108.800 -0.266 0.000 2.712 18 G HA2 0.034 3.994 3.960 0.000 0.000 0.212 18 G HA3 0.034 3.994 3.960 0.000 0.000 0.212 18 G C 0.462 174.879 174.900 -0.804 0.000 1.142 18 G CA -0.262 44.355 45.100 -0.805 0.000 0.789 18 G HN 0.948 nan 8.290 nan 0.000 0.535 19 R N -1.421 118.796 120.500 -0.471 0.000 3.422 19 R HA -0.228 4.113 4.340 0.000 0.000 0.267 19 R C 0.512 176.665 176.300 -0.244 0.000 1.074 19 R CA 0.607 56.580 56.100 -0.210 0.000 0.718 19 R CB -2.402 27.883 30.300 -0.025 0.000 1.157 19 R HN 0.470 nan 8.270 nan 0.000 0.440 20 Y N 0.013 120.144 120.300 -0.283 0.000 2.274 20 Y HA -0.088 4.462 4.550 0.000 0.000 0.290 20 Y C 2.474 178.203 175.900 -0.286 0.000 1.145 20 Y CA 1.327 59.153 58.100 -0.457 0.000 1.203 20 Y CB -0.110 37.594 38.460 -1.260 0.000 0.984 20 Y HN 0.244 nan 8.280 nan 0.000 0.533 21 I N -0.720 119.820 120.570 -0.052 0.000 2.233 21 I HA -0.279 3.891 4.170 0.000 0.000 0.243 21 I C 2.464 178.579 176.117 -0.002 0.000 1.093 21 I CA 1.415 62.738 61.300 0.039 0.000 1.380 21 I CB -0.408 37.648 38.000 0.093 0.000 1.067 21 I HN 0.121 nan 8.210 nan 0.000 0.413 22 Q N 1.293 121.111 119.800 0.030 0.000 2.096 22 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 22 Q C 1.197 177.210 176.000 0.022 0.000 0.982 22 Q CA 1.486 57.309 55.803 0.032 0.000 0.850 22 Q CB -0.200 28.610 28.738 0.119 0.000 0.901 22 Q HN 0.446 nan 8.270 nan 0.000 0.422 26 D N 1.198 121.597 120.400 -0.001 0.000 2.117 26 D HA -0.154 4.486 4.640 0.000 0.000 0.197 26 D C 1.941 178.261 176.300 0.032 0.000 0.987 26 D CA 1.470 55.494 54.000 0.039 0.000 0.829 26 D CB 0.065 40.896 40.800 0.052 0.000 0.961 26 D HN 0.398 nan 8.370 nan 0.000 0.460 27 Q N -0.077 119.737 119.800 0.023 0.000 2.084 27 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 27 Q C 2.207 178.215 176.000 0.014 0.000 0.978 27 Q CA 1.081 56.898 55.803 0.023 0.000 0.844 27 Q CB 0.018 28.771 28.738 0.025 0.000 0.898 27 Q HN -0.006 nan 8.270 nan 0.000 0.426 28 R N 0.627 121.127 120.500 0.000 0.000 2.073 28 R HA -0.108 4.232 4.340 0.000 0.000 0.234 28 R C 2.101 178.404 176.300 0.005 0.000 1.134 28 R CA 1.711 57.807 56.100 -0.007 0.000 0.952 28 R CB -1.074 29.207 30.300 -0.032 0.000 0.850 28 R HN 0.305 nan 8.270 nan 0.000 0.433 29 c N 0.569 119.177 118.600 0.014 0.000 2.401 29 c HA -0.150 4.421 4.570 0.000 0.000 0.276 29 c C 2.558 176.671 174.090 0.038 0.000 1.233 29 c CA 1.299 57.650 56.329 0.037 0.000 1.753 29 c CB -0.963 41.589 42.510 0.070 0.000 2.029 29 c HN 0.593 nan 8.230 nan 0.000 0.478 30 Q N 0.101 119.924 119.800 0.037 0.000 2.135 30 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 30 Q C 2.190 178.205 176.000 0.024 0.000 0.981 30 Q CA 1.716 57.539 55.803 0.034 0.000 0.856 30 Q CB -0.233 28.525 28.738 0.033 0.000 0.902 30 Q HN 0.709 nan 8.270 nan 0.000 0.425 31 E N 0.548 120.759 120.200 0.019 0.000 2.051 31 E HA -0.207 4.143 4.350 0.000 0.000 0.192 31 E C 1.895 178.503 176.600 0.013 0.000 0.991 31 E CA 1.038 57.446 56.400 0.014 0.000 0.799 31 E CB -0.037 29.669 29.700 0.010 0.000 0.748 31 E HN 0.344 nan 8.360 nan 0.000 0.449 32 I N 0.772 121.351 120.570 0.014 0.000 2.179 32 I HA -0.274 3.896 4.170 0.000 0.000 0.242 32 I C 2.560 178.685 176.117 0.013 0.000 1.088 32 I CA 1.035 62.343 61.300 0.013 0.000 1.357 32 I CB -0.323 37.686 38.000 0.016 0.000 1.051 32 I HN 0.154 nan 8.210 nan 0.000 0.409 33 A N 0.744 123.575 122.820 0.018 0.000 1.908 33 A HA -0.198 4.123 4.320 0.000 0.000 0.218 33 A C 2.541 180.132 177.584 0.012 0.000 1.181 33 A CA 1.966 54.012 52.037 0.016 0.000 0.627 33 A CB -0.869 18.146 19.000 0.025 0.000 0.818 33 A HN 0.444 nan 8.150 nan 0.000 0.445 34 A N -0.521 122.308 122.820 0.014 0.000 1.902 34 A HA -0.151 4.170 4.320 0.000 0.000 0.217 34 A C 1.980 179.568 177.584 0.008 0.000 1.181 34 A CA 1.630 53.674 52.037 0.011 0.000 0.623 34 A CB -0.421 18.587 19.000 0.012 0.000 0.818 34 A HN 0.502 nan 8.150 nan 0.000 0.443 35 E N 0.056 120.260 120.200 0.007 0.000 2.051 35 E HA -0.153 4.197 4.350 0.000 0.000 0.192 35 E C 2.089 178.691 176.600 0.003 0.000 0.991 35 E CA 1.084 57.488 56.400 0.005 0.000 0.799 35 E CB -0.438 29.265 29.700 0.005 0.000 0.748 35 E HN 0.673 nan 8.360 nan 0.000 0.449 36 L N 0.501 121.725 121.223 0.002 0.000 2.042 36 L HA -0.216 4.124 4.340 0.000 0.000 0.210 36 L C 2.927 179.795 176.870 -0.002 0.000 1.076 36 L CA 1.128 55.967 54.840 -0.002 0.000 0.749 36 L CB -0.537 41.520 42.059 -0.005 0.000 0.893 36 L HN 0.276 nan 8.230 nan 0.000 0.432 37 c N -0.260 118.340 118.600 0.000 0.000 2.429 37 c HA -0.152 4.418 4.570 0.000 0.000 0.277 37 c C 2.927 177.017 174.090 0.001 0.000 1.262 37 c CA 0.692 57.021 56.329 0.001 0.000 1.733 37 c CB -0.607 41.905 42.510 0.004 0.000 2.010 37 c HN 0.511 nan 8.230 nan 0.000 0.483 38 Q N 0.701 120.502 119.800 0.002 0.000 2.224 38 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 38 Q C 2.365 178.365 176.000 0.001 0.000 0.970 38 Q CA 1.590 57.394 55.803 0.002 0.000 0.865 38 Q CB -0.530 28.210 28.738 0.003 0.000 0.922 38 Q HN 0.713 nan 8.270 nan 0.000 0.445 39 S N -1.075 114.624 115.700 -0.000 0.000 2.603 39 S HA 0.171 4.641 4.470 0.000 0.000 0.220 39 S C 1.206 175.804 174.600 -0.003 0.000 0.967 39 S CA 0.681 58.880 58.200 -0.001 0.000 0.920 39 S CB 0.360 63.559 63.200 -0.002 0.000 0.773 39 S HN 0.596 nan 8.310 nan 0.000 0.529 40 G N 0.797 109.595 108.800 -0.003 0.000 2.184 40 G HA2 -0.197 3.763 3.960 0.000 0.000 0.206 40 G HA3 -0.197 3.763 3.960 0.000 0.000 0.206 40 G C -0.025 174.871 174.900 -0.007 0.000 0.995 40 G CA -0.265 44.832 45.100 -0.004 0.000 0.651 40 G HN 0.416 nan 8.290 nan 0.000 0.511 41 L N 2.581 123.799 121.223 -0.008 0.000 2.448 41 L HA 0.534 4.874 4.340 0.000 0.000 0.278 41 L C 1.879 178.742 176.870 -0.011 0.000 1.201 41 L CA -0.036 54.796 54.840 -0.013 0.000 1.036 41 L CB -0.156 41.892 42.059 -0.017 0.000 1.325 41 L HN 0.268 nan 8.230 nan 0.000 0.441 42 R N 2.314 122.808 120.500 -0.010 0.000 2.113 42 R HA -0.175 4.165 4.340 0.000 0.000 0.244 42 R C 0.931 177.227 176.300 -0.007 0.000 1.142 42 R CA 1.687 57.782 56.100 -0.007 0.000 0.953 42 R CB -0.523 29.773 30.300 -0.008 0.000 0.860 42 R HN 0.650 nan 8.270 nan 0.000 0.438 46 V N -0.049 119.875 119.914 0.017 0.000 3.007 46 V HA 0.917 5.037 4.120 0.000 0.000 0.311 46 V C -2.477 173.631 176.094 0.022 0.000 1.120 46 V CA -1.657 60.655 62.300 0.021 0.000 0.980 46 V CB 1.386 33.226 31.823 0.028 0.000 1.033 46 V HN 0.368 nan 8.190 nan 0.000 0.429 47 P HA 0.280 nan 4.420 nan 0.000 0.271 47 P C 0.968 178.286 177.300 0.029 0.000 1.233 47 P CA -0.015 63.099 63.100 0.023 0.000 0.789 47 P CB 0.819 32.532 31.700 0.022 0.000 0.951 48 S N 0.265 115.982 115.700 0.029 0.000 2.400 48 S HA -0.139 4.331 4.470 0.000 0.000 0.232 48 S C 1.838 176.461 174.600 0.039 0.000 1.025 48 S CA 1.653 59.873 58.200 0.033 0.000 0.993 48 S CB -0.703 62.515 63.200 0.030 0.000 0.808 48 S HN 0.734 nan 8.310 nan 0.000 0.478 49 S N 1.203 116.924 115.700 0.035 0.000 2.469 49 S HA 0.032 4.503 4.470 0.000 0.000 0.238 49 S C 1.459 176.085 174.600 0.044 0.000 0.998 49 S CA 0.474 58.696 58.200 0.037 0.000 0.957 49 S CB -0.227 62.991 63.200 0.030 0.000 0.764 49 S HN 0.381 nan 8.310 nan 0.000 0.514 50 R N 0.369 120.897 120.500 0.047 0.000 2.334 50 R HA 0.369 4.710 4.340 0.000 0.000 0.216 50 R C -0.378 175.968 176.300 0.077 0.000 0.905 50 R CA 0.090 56.224 56.100 0.057 0.000 1.064 50 R CB 0.122 30.452 30.300 0.051 0.000 1.046 50 R HN 0.402 nan 8.270 nan 0.000 0.508 51 I N 1.520 122.136 120.570 0.077 0.000 2.509 51 I HA 0.305 4.475 4.170 0.000 0.000 0.293 51 I C 0.098 176.278 176.117 0.106 0.000 1.020 51 I CA -1.126 60.233 61.300 0.099 0.000 1.088 51 I CB 1.925 39.972 38.000 0.078 0.000 1.267 51 I HN -0.275 nan 8.210 nan 0.000 0.430 52 V N 1.939 121.942 119.914 0.149 0.000 3.159 52 V HA 0.947 5.067 4.120 0.000 0.000 0.308 52 V C -0.307 175.921 176.094 0.222 0.000 1.190 52 V CA -1.014 61.376 62.300 0.149 0.000 1.037 52 V CB 1.716 33.612 31.823 0.122 0.000 1.060 52 V HN 0.809 nan 8.190 nan 0.000 0.437 53 A N 2.849 125.798 122.820 0.214 0.000 2.301 53 A HA 0.919 5.239 4.320 0.000 0.000 0.298 53 A C -0.051 177.805 177.584 0.453 0.000 1.185 53 A CA -0.642 51.594 52.037 0.332 0.000 0.830 53 A CB 0.440 19.552 19.000 0.186 0.000 1.112 53 A HN 0.777 nan 8.150 nan 0.000 0.508 54 R N 2.062 122.883 120.500 0.535 0.000 2.744 54 R HA 0.346 4.686 4.340 0.000 0.000 0.279 54 R C -1.076 175.254 176.300 0.051 0.000 0.977 54 R CA -0.742 55.498 56.100 0.234 0.000 0.906 54 R CB 1.616 31.846 30.300 -0.116 0.000 1.197 54 R HN 0.847 nan 8.270 nan 0.000 0.463 55 N N 1.251 119.623 118.700 -0.546 0.000 2.439 55 N HA 0.499 5.240 4.740 0.000 0.000 0.249 55 N C -1.434 173.855 175.510 -0.369 0.000 1.003 55 N CA 0.185 52.749 53.050 -0.810 0.000 0.942 55 N CB 1.202 38.753 38.487 -1.560 0.000 1.115 55 N HN 0.672 nan 8.380 nan 0.000 0.505 56 A N 2.257 124.960 122.820 -0.195 0.000 2.586 56 A HA 0.381 4.701 4.320 0.000 0.000 0.291 56 A C -0.281 177.267 177.584 -0.060 0.000 1.062 56 A CA -0.682 51.285 52.037 -0.117 0.000 0.666 56 A CB 0.275 19.204 19.000 -0.119 0.000 1.281 56 A HN 0.419 nan 8.150 nan 0.000 0.421 57 V N -0.300 119.584 119.914 -0.051 0.000 3.332 57 V HA 0.625 4.745 4.120 0.000 0.000 0.305 57 V C 0.875 176.972 176.094 0.005 0.000 1.114 57 V CA 0.887 63.174 62.300 -0.023 0.000 1.194 57 V CB 0.316 32.130 31.823 -0.015 0.000 1.027 57 V HN 1.840 nan 8.190 nan 0.000 0.492 58 G N 1.594 110.395 108.800 0.002 0.000 3.194 58 G HA2 0.588 4.549 3.960 0.000 0.000 0.160 58 G HA3 0.588 4.549 3.960 0.000 0.000 0.160 58 G C 0.097 175.105 174.900 0.180 0.000 1.267 58 G CA -0.508 44.594 45.100 0.004 0.000 0.962 58 G HN 1.273 nan 8.290 nan 0.000 0.612 59 I N -0.700 120.045 120.570 0.292 0.000 3.378 59 I HA 0.392 4.562 4.170 0.000 0.000 0.284 59 I C 0.735 176.886 176.117 0.057 0.000 1.157 59 I CA -0.545 60.855 61.300 0.167 0.000 1.193 59 I CB 0.015 38.088 38.000 0.122 0.000 1.461 59 I HN 0.450 nan 8.210 nan 0.000 0.674 60 T N 0.503 115.035 114.554 -0.035 0.000 2.934 60 T HA 0.061 4.411 4.350 0.000 0.000 0.306 60 T C 0.352 174.900 174.700 -0.254 0.000 1.042 60 T CA 0.485 62.463 62.100 -0.204 0.000 1.145 60 T CB -0.033 68.646 68.868 -0.315 0.000 0.982 60 T HN 0.955 nan 8.240 nan 0.000 0.544 61 H N -0.275 118.815 119.070 0.034 0.000 4.291 61 H HA -0.156 4.400 4.556 0.001 0.000 0.127 61 H C 0.148 175.490 175.328 0.025 0.000 0.703 61 H CA 1.532 57.595 56.048 0.025 0.000 1.250 61 H CB -1.483 28.293 29.762 0.022 0.000 0.705 61 H HN 0.831 nan 8.280 nan 0.000 0.553 62 Q N 1.695 121.566 119.800 0.119 0.000 2.835 62 Q HA 0.191 4.531 4.340 0.000 0.000 0.235 62 Q C 0.510 176.535 176.000 0.042 0.000 1.313 62 Q CA -0.222 55.630 55.803 0.081 0.000 1.053 62 Q CB 0.211 29.009 28.738 0.101 0.000 1.443 62 Q HN 0.285 nan 8.270 nan 0.000 0.576 63 N N 0.595 119.316 118.700 0.036 0.000 2.236 63 N HA -0.014 4.727 4.740 0.000 0.000 0.196 63 N C 0.516 176.021 175.510 -0.010 0.000 1.114 63 N CA 0.294 53.354 53.050 0.017 0.000 0.859 63 N CB 0.792 39.297 38.487 0.031 0.000 0.982 63 N HN 0.474 nan 8.380 nan 0.000 0.493 64 T N -1.653 112.885 114.554 -0.026 0.000 2.912 64 T HA 0.531 4.881 4.350 0.000 0.000 0.280 64 T C 0.291 174.939 174.700 -0.087 0.000 0.989 64 T CA -0.728 61.339 62.100 -0.055 0.000 0.995 64 T CB 1.150 69.978 68.868 -0.066 0.000 1.077 64 T HN -0.095 nan 8.240 nan 0.000 0.531 65 L N 2.346 123.504 121.223 -0.110 0.000 2.313 65 L HA 0.408 4.748 4.340 0.000 0.000 0.282 65 L C 0.430 177.166 176.870 -0.223 0.000 1.092 65 L CA -0.425 54.325 54.840 -0.150 0.000 0.831 65 L CB 0.502 42.474 42.059 -0.145 0.000 1.159 65 L HN 0.616 nan 8.230 nan 0.000 0.442 66 Q N 2.362 122.036 119.800 -0.209 0.000 2.416 66 Q HA 0.268 4.608 4.340 0.000 0.000 0.281 66 Q C -1.460 174.554 176.000 0.022 0.000 1.067 66 Q CA -0.650 55.047 55.803 -0.176 0.000 0.809 66 Q CB 2.239 30.882 28.738 -0.158 0.000 1.418 66 Q HN 0.467 nan 8.270 nan 0.000 0.411 67 W N 2.539 124.107 121.300 0.447 0.000 2.446 67 W HA 0.251 4.911 4.660 0.000 0.000 0.316 67 W C 0.547 177.155 176.519 0.149 0.000 1.376 67 W CA 0.044 57.533 57.345 0.240 0.000 1.300 67 W CB 0.602 30.150 29.460 0.147 0.000 1.351 67 W HN 0.182 nan 8.180 nan 0.000 0.530 68 R N 2.940 123.652 120.500 0.354 0.000 2.795 68 R HA 0.565 4.905 4.340 0.000 0.000 0.275 68 R C -1.378 174.993 176.300 0.118 0.000 0.981 68 R CA -1.098 55.053 56.100 0.085 0.000 0.917 68 R CB 1.321 31.416 30.300 -0.342 0.000 1.202 68 R HN 0.247 nan 8.270 nan 0.000 0.469 69 c N 2.148 120.753 118.600 0.009 0.000 2.303 69 c HA 0.461 5.031 4.570 0.000 0.000 0.341 69 c C -0.488 173.589 174.090 -0.023 0.000 1.244 69 c CA -0.545 55.825 56.329 0.067 0.000 1.765 69 c CB -1.450 41.093 42.510 0.055 0.000 2.379 69 c HN 0.523 nan 8.230 nan 0.000 0.530 70 F N 1.714 121.738 119.950 0.123 0.000 2.443 70 F HA 0.308 4.835 4.527 0.000 0.000 0.335 70 F C 0.551 176.405 175.800 0.091 0.000 1.104 70 F CA -0.451 57.622 58.000 0.122 0.000 1.013 70 F CB 0.875 39.927 39.000 0.087 0.000 1.136 70 F HN 0.480 nan 8.300 nan 0.000 0.470 71 D N 1.653 122.207 120.400 0.257 0.000 2.346 71 D HA 0.015 4.656 4.640 0.000 0.000 0.260 71 D C 1.360 177.777 176.300 0.196 0.000 1.252 71 D CA 0.158 54.265 54.000 0.178 0.000 0.895 71 D CB 1.071 41.941 40.800 0.117 0.000 1.097 71 D HN 0.678 nan 8.370 nan 0.000 0.489 72 T N 1.458 116.099 114.554 0.144 0.000 2.849 72 T HA -0.178 4.172 4.350 0.000 0.000 0.270 72 T C 1.768 176.514 174.700 0.076 0.000 1.066 72 T CA 0.978 63.136 62.100 0.097 0.000 1.130 72 T CB -0.234 68.674 68.868 0.066 0.000 0.864 72 T HN 0.343 nan 8.240 nan 0.000 0.481 73 A N 1.611 124.475 122.820 0.074 0.000 2.172 73 A HA 0.106 4.426 4.320 0.000 0.000 0.216 73 A C 2.522 180.146 177.584 0.066 0.000 1.154 73 A CA 1.441 53.513 52.037 0.058 0.000 0.701 73 A CB -0.686 18.341 19.000 0.046 0.000 0.789 73 A HN 0.759 nan 8.150 nan 0.000 0.465 74 S N -1.317 114.442 115.700 0.099 0.000 2.524 74 S HA 0.360 4.830 4.470 0.000 0.000 0.215 74 S C 0.391 175.075 174.600 0.140 0.000 0.986 74 S CA -0.440 57.827 58.200 0.113 0.000 0.911 74 S CB -0.363 62.922 63.200 0.142 0.000 0.805 74 S HN 0.320 nan 8.310 nan 0.000 0.501 75 L N 2.455 123.740 121.223 0.103 0.000 2.397 75 L HA 0.367 4.707 4.340 0.000 0.000 0.271 75 L C 0.039 176.934 176.870 0.040 0.000 1.148 75 L CA -0.560 54.303 54.840 0.038 0.000 0.825 75 L CB 0.834 42.868 42.059 -0.043 0.000 1.117 75 L HN 0.243 nan 8.230 nan 0.000 0.456 76 L N 2.132 123.371 121.223 0.027 0.000 2.453 76 L HA 0.154 4.494 4.340 0.000 0.000 0.261 76 L C 1.660 178.522 176.870 -0.013 0.000 1.179 76 L CA 0.092 54.941 54.840 0.015 0.000 0.813 76 L CB 0.515 42.569 42.059 -0.008 0.000 1.110 76 L HN 0.820 nan 8.230 nan 0.000 0.466 77 E N 1.051 121.247 120.200 -0.007 0.000 2.204 77 E HA -0.032 4.318 4.350 0.000 0.000 0.194 77 E C 1.038 177.624 176.600 -0.022 0.000 0.989 77 E CA 1.271 57.664 56.400 -0.012 0.000 0.824 77 E CB 0.283 29.981 29.700 -0.004 0.000 0.756 77 E HN 0.549 nan 8.360 nan 0.000 0.477 78 S N -0.444 115.239 115.700 -0.028 0.000 2.651 78 S HA 0.484 4.954 4.470 0.000 0.000 0.279 78 S C -1.467 173.106 174.600 -0.045 0.000 1.148 78 S CA -0.376 57.804 58.200 -0.033 0.000 0.837 78 S CB 1.126 64.311 63.200 -0.025 0.000 1.138 78 S HN 0.630 nan 8.310 nan 0.000 0.478 79 N N 0.628 119.300 118.700 -0.046 0.000 2.459 79 N HA 0.394 5.134 4.740 0.000 0.000 0.288 79 N C 0.098 175.582 175.510 -0.044 0.000 1.186 79 N CA -0.522 52.497 53.050 -0.053 0.000 0.917 79 N CB 1.248 39.700 38.487 -0.059 0.000 1.219 79 N HN 0.433 nan 8.380 nan 0.000 0.525 80 Q N -0.249 119.522 119.800 -0.048 0.000 2.377 80 Q HA 0.141 4.481 4.340 0.000 0.000 0.193 80 Q C 1.557 177.537 176.000 -0.034 0.000 0.986 80 Q CA 1.319 57.099 55.803 -0.038 0.000 0.851 80 Q CB -1.456 27.257 28.738 -0.041 0.000 0.986 80 Q HN 0.889 nan 8.270 nan 0.000 0.559 81 E N 0.435 120.613 120.200 -0.037 0.000 4.406 81 E HA 0.057 4.407 4.350 0.000 0.000 0.568 81 E C 1.169 177.752 176.600 -0.028 0.000 1.516 81 E CA 2.658 59.039 56.400 -0.031 0.000 3.776 81 E CB -1.507 nan 29.700 nan 0.000 1.029 81 E HN 1.132 nan 8.360 nan 0.000 0.363 82 N N -0.772 117.911 118.700 -0.028 0.000 2.975 82 N HA -0.285 4.455 4.740 0.000 0.000 0.225 82 N C 0.956 176.441 175.510 -0.041 0.000 0.184 82 N CA 2.450 55.482 53.050 -0.030 0.000 3.984 82 N CB -2.003 nan 38.487 nan 0.000 1.002 82 N HN 1.670 nan 8.380 nan 0.000 0.228 83 N N 2.411 121.083 118.700 -0.047 0.000 2.375 83 N HA 0.382 5.122 4.740 0.000 0.000 0.220 83 N C 0.609 176.070 175.510 -0.082 0.000 1.170 83 N CA 1.085 54.100 53.050 -0.058 0.000 0.833 83 N CB -0.725 37.730 38.487 -0.054 0.000 1.069 83 N HN 1.322 nan 8.380 nan 0.000 0.479 84 G N 0.204 108.955 108.800 -0.082 0.000 2.503 84 G HA2 0.425 4.385 3.960 0.000 0.000 0.257 84 G HA3 0.425 4.385 3.960 0.000 0.000 0.257 84 G C 0.111 174.925 174.900 -0.143 0.000 1.214 84 G CA -0.387 44.653 45.100 -0.100 0.000 0.839 84 G HN 0.244 nan 8.290 nan 0.000 0.559 85 V N -0.420 119.386 119.914 -0.180 0.000 2.716 85 V HA 0.615 4.736 4.120 0.000 0.000 0.304 85 V C -0.283 175.693 176.094 -0.197 0.000 1.053 85 V CA -1.445 60.710 62.300 -0.241 0.000 0.984 85 V CB 1.774 33.387 31.823 -0.350 0.000 1.021 85 V HN 0.646 nan 8.190 nan 0.000 0.467 86 N N 1.283 119.845 118.700 -0.229 0.000 2.269 86 N HA 0.592 5.332 4.740 0.000 0.000 0.304 86 N C -1.046 174.312 175.510 -0.252 0.000 1.072 86 N CA -0.265 52.652 53.050 -0.222 0.000 0.802 86 N CB 1.998 40.354 38.487 -0.219 0.000 1.348 86 N HN 0.822 nan 8.380 nan 0.000 0.484 87 c N 0.254 118.658 118.600 -0.327 0.000 2.451 87 c HA 0.637 5.207 4.570 0.000 0.000 0.391 87 c C 0.284 174.262 174.090 -0.187 0.000 1.286 87 c CA -0.579 55.499 56.329 -0.419 0.000 1.935 87 c CB 2.044 43.787 42.510 -1.279 0.000 2.188 87 c HN 0.442 nan 8.230 nan 0.000 0.523 88 V N 1.627 121.548 119.914 0.013 0.000 2.735 88 V HA 0.508 4.628 4.120 0.000 0.000 0.310 88 V C -0.988 175.332 176.094 0.376 0.000 1.061 88 V CA -0.281 62.190 62.300 0.285 0.000 0.913 88 V CB 1.947 34.026 31.823 0.428 0.000 1.005 88 V HN 1.074 nan 8.190 nan 0.000 0.428 89 D N 3.112 123.729 120.400 0.362 0.000 2.506 89 D HA 0.257 4.897 4.640 0.000 0.000 0.272 89 D C 0.184 176.612 176.300 0.213 0.000 1.214 89 D CA -0.435 53.741 54.000 0.294 0.000 1.067 89 D CB 0.685 41.625 40.800 0.233 0.000 1.117 89 D HN 0.381 nan 8.370 nan 0.000 0.578 90 D N -1.053 119.458 120.400 0.184 0.000 2.336 90 D HA 0.058 4.698 4.640 0.000 0.000 0.229 90 D C 0.409 176.845 176.300 0.227 0.000 1.061 90 D CA 0.124 54.249 54.000 0.209 0.000 0.875 90 D CB -0.339 40.589 40.800 0.214 0.000 0.904 90 D HN 0.304 nan 8.370 nan 0.000 0.525 91 c N -0.773 117.947 118.600 0.200 0.000 3.038 91 c HA 0.435 5.005 4.570 0.000 0.000 0.279 91 c C 1.754 175.802 174.090 -0.069 0.000 1.276 91 c CA 0.237 56.653 56.329 0.146 0.000 1.697 91 c CB -0.456 42.215 42.510 0.268 0.000 2.032 91 c HN 0.509 nan 8.230 nan 0.000 0.636 92 G N 0.745 109.531 108.800 -0.024 0.000 2.141 92 G HA2 -0.157 3.803 3.960 0.000 0.000 0.231 92 G HA3 -0.157 3.803 3.960 0.000 0.000 0.231 92 G C -0.185 174.622 174.900 -0.155 0.000 0.984 92 G CA -0.230 44.823 45.100 -0.079 0.000 0.660 92 G HN 0.636 nan 8.290 nan 0.000 0.525 93 H N 1.319 120.507 119.070 0.197 0.000 2.527 93 H HA 0.490 5.046 4.556 0.000 0.000 0.321 93 H C 0.747 176.189 175.328 0.189 0.000 1.087 93 H CA 0.660 56.816 56.048 0.181 0.000 1.337 93 H CB 1.170 31.027 29.762 0.159 0.000 1.440 93 H HN 0.387 nan 8.280 nan 0.000 0.490 94 T N 1.414 116.115 114.554 0.246 0.000 2.845 94 T HA 0.648 4.998 4.350 0.000 0.000 0.288 94 T C 0.396 175.160 174.700 0.106 0.000 0.980 94 T CA -0.708 61.470 62.100 0.129 0.000 1.071 94 T CB 0.470 69.322 68.868 -0.027 0.000 0.941 94 T HN 0.401 nan 8.240 nan 0.000 0.487 95 I N 3.326 123.940 120.570 0.074 0.000 2.656 95 I HA 0.370 4.540 4.170 0.000 0.000 0.292 95 I C -2.639 173.498 176.117 0.034 0.000 1.144 95 I CA -3.014 58.348 61.300 0.104 0.000 1.038 95 I CB 2.954 41.099 38.000 0.242 0.000 1.244 95 I HN 0.379 nan 8.210 nan 0.000 0.420 96 P HA -0.029 nan 4.420 nan 0.000 0.263 96 P C -0.885 176.427 177.300 0.019 0.000 1.175 96 P CA 0.108 63.202 63.100 -0.009 0.000 0.761 96 P CB 0.372 32.072 31.700 0.001 0.000 0.794 97 c N 5.106 123.680 118.600 -0.042 0.000 2.719 97 c HA 0.570 5.140 4.570 0.000 0.000 0.327 97 c C -2.234 171.839 174.090 -0.029 0.000 1.238 97 c CA -1.827 54.488 56.329 -0.024 0.000 1.727 97 c CB 1.406 43.823 42.510 -0.153 0.000 2.256 97 c HN 0.503 nan 8.230 nan 0.000 0.489 98 P HA 0.462 nan 4.420 nan 0.000 0.268 98 P C -0.152 177.115 177.300 -0.055 0.000 1.204 98 P CA 1.282 64.370 63.100 -0.020 0.000 0.768 98 P CB 0.247 31.948 31.700 0.002 0.000 0.842 99 G N 0.743 109.506 108.800 -0.063 0.000 2.357 99 G HA2 0.450 4.410 3.960 0.000 0.000 0.643 99 G HA3 0.450 4.410 3.960 0.000 0.000 0.643 99 G C -1.067 173.768 174.900 -0.108 0.000 1.358 99 G CA -0.351 44.698 45.100 -0.086 0.000 0.986 99 G HN 0.729 nan 8.290 nan 0.000 0.620 100 G N -1.661 107.072 108.800 -0.112 0.000 2.690 100 G HA2 0.742 4.702 3.960 0.000 0.000 0.293 100 G HA3 0.742 4.702 3.960 0.000 0.000 0.293 100 G C -0.836 173.995 174.900 -0.114 0.000 1.399 100 G CA -0.047 44.984 45.100 -0.115 0.000 0.890 100 G HN 1.451 nan 8.290 nan 0.000 0.485 101 V N 2.181 122.033 119.914 -0.104 0.000 2.488 101 V HA 0.175 4.295 4.120 0.000 0.000 0.277 101 V C 0.251 176.385 176.094 0.067 0.000 1.046 101 V CA -0.657 61.637 62.300 -0.010 0.000 0.986 101 V CB 0.992 32.826 31.823 0.019 0.000 0.989 101 V HN 0.735 nan 8.190 nan 0.000 0.475 102 H N 6.769 125.875 119.070 0.060 0.000 2.934 102 H HA 0.226 4.782 4.556 0.000 0.000 0.273 102 H C 1.142 176.516 175.328 0.076 0.000 1.121 102 H CA -0.371 55.711 56.048 0.056 0.000 1.451 102 H CB 0.683 30.479 29.762 0.058 0.000 1.469 102 H HN 0.509 nan 8.280 nan 0.000 0.476 103 R N 3.310 123.937 120.500 0.212 0.000 2.237 103 R HA -0.100 4.241 4.340 0.000 0.000 0.219 103 R C 1.115 177.535 176.300 0.199 0.000 1.080 103 R CA 0.794 56.993 56.100 0.165 0.000 0.995 103 R CB 0.146 30.472 30.300 0.043 0.000 0.875 103 R HN 0.604 nan 8.270 nan 0.000 0.462 104 Q N -0.395 119.617 119.800 0.354 0.000 2.324 104 Q HA 0.123 4.463 4.340 0.000 0.000 0.207 104 Q C 0.795 176.807 176.000 0.021 0.000 0.928 104 Q CA 0.888 56.785 55.803 0.155 0.000 0.890 104 Q CB 0.276 29.103 28.738 0.148 0.000 1.001 104 Q HN 0.441 nan 8.270 nan 0.000 0.517 105 N N -0.667 117.964 118.700 -0.116 0.000 2.184 105 N HA 0.129 4.869 4.740 0.000 0.000 0.206 105 N C -0.429 175.046 175.510 -0.058 0.000 1.151 105 N CA -0.167 52.730 53.050 -0.255 0.000 0.878 105 N CB 0.829 38.931 38.487 -0.641 0.000 1.014 105 N HN -0.071 nan 8.380 nan 0.000 0.512 106 S N 1.361 117.136 115.700 0.125 0.000 2.558 106 S HA -0.052 4.418 4.470 0.000 0.000 0.291 106 S C -0.016 174.657 174.600 0.122 0.000 1.306 106 S CA -0.082 58.281 58.200 0.272 0.000 1.056 106 S CB 0.175 63.692 63.200 0.529 0.000 0.836 106 S HN 0.248 nan 8.310 nan 0.000 0.504 107 N N 3.555 122.338 118.700 0.138 0.000 2.558 107 N HA 0.326 5.066 4.740 0.000 0.000 0.242 107 N C -0.752 174.768 175.510 0.017 0.000 0.979 107 N CA -0.467 52.587 53.050 0.007 0.000 0.931 107 N CB 0.307 38.812 38.487 0.031 0.000 1.122 107 N HN 0.861 nan 8.380 nan 0.000 0.508 108 H N 0.425 119.402 119.070 -0.155 0.000 2.990 108 H HA 0.784 5.340 4.556 0.000 0.000 0.336 108 H C -1.880 173.308 175.328 -0.234 0.000 1.306 108 H CA -1.235 54.600 56.048 -0.354 0.000 1.118 108 H CB 1.121 30.303 29.762 -0.967 0.000 1.856 108 H HN 0.350 nan 8.280 nan 0.000 0.538 109 A N 1.472 124.260 122.820 -0.053 0.000 2.353 109 A HA 0.432 4.752 4.320 0.000 0.000 0.299 109 A C -0.539 177.076 177.584 0.050 0.000 1.089 109 A CA -0.699 51.331 52.037 -0.012 0.000 0.736 109 A CB 1.093 20.083 19.000 -0.017 0.000 1.195 109 A HN 0.639 nan 8.150 nan 0.000 0.447 110 T N 3.093 117.710 114.554 0.104 0.000 2.834 110 T HA 0.331 4.681 4.350 0.000 0.000 0.298 110 T C 0.362 175.130 174.700 0.114 0.000 0.966 110 T CA 0.085 62.252 62.100 0.113 0.000 1.141 110 T CB 0.191 69.130 68.868 0.117 0.000 0.905 110 T HN 0.485 nan 8.240 nan 0.000 0.535 111 R N 1.527 122.121 120.500 0.157 0.000 2.718 111 R HA 0.127 4.467 4.340 0.000 0.000 0.307 111 R C 0.448 176.859 176.300 0.185 0.000 1.244 111 R CA -0.378 55.804 56.100 0.137 0.000 1.348 111 R CB -0.369 29.983 30.300 0.087 0.000 1.304 111 R HN 0.723 nan 8.270 nan 0.000 0.663 112 H N 1.303 120.455 119.070 0.137 0.000 2.387 112 H HA -0.056 4.500 4.556 0.001 0.000 0.299 112 H C 1.081 176.500 175.328 0.150 0.000 1.090 112 H CA 2.394 58.558 56.048 0.193 0.000 1.332 112 H CB 0.683 30.539 29.762 0.157 0.000 1.386 112 H HN 0.356 nan 8.280 nan 0.000 0.516 113 E N -0.286 119.952 120.200 0.063 0.000 2.072 113 E HA -0.076 4.274 4.350 0.000 0.000 0.190 113 E C 2.311 178.878 176.600 -0.056 0.000 0.982 113 E CA 1.379 57.773 56.400 -0.011 0.000 0.803 113 E CB -0.061 29.664 29.700 0.041 0.000 0.755 113 E HN 0.732 nan 8.360 nan 0.000 0.453 114 I N -1.195 119.354 120.570 -0.034 0.000 2.500 114 I HA -0.127 4.043 4.170 0.000 0.000 0.252 114 I C 2.055 178.102 176.117 -0.117 0.000 1.142 114 I CA 1.023 62.289 61.300 -0.056 0.000 1.451 114 I CB -0.197 37.785 38.000 -0.031 0.000 1.093 114 I HN -0.027 nan 8.210 nan 0.000 0.430 115 L N 0.680 121.810 121.223 -0.154 0.000 2.072 115 L HA -0.092 4.248 4.340 0.000 0.000 0.205 115 L C 2.789 179.371 176.870 -0.479 0.000 1.079 115 L CA 1.272 55.914 54.840 -0.331 0.000 0.752 115 L CB -0.696 41.175 42.059 -0.314 0.000 0.906 115 L HN 0.246 nan 8.230 nan 0.000 0.436 116 S N 0.061 115.541 115.700 -0.367 0.000 2.374 116 S HA -0.254 4.217 4.470 0.000 0.000 0.227 116 S C 1.929 176.435 174.600 -0.157 0.000 1.037 116 S CA 1.799 59.856 58.200 -0.239 0.000 1.024 116 S CB -0.221 62.844 63.200 -0.224 0.000 0.861 116 S HN 0.257 nan 8.310 nan 0.000 0.456 117 K N 1.667 121.987 120.400 -0.134 0.000 2.026 117 K HA 0.064 4.384 4.320 0.000 0.000 0.208 117 K C 1.871 178.417 176.600 -0.089 0.000 1.048 117 K CA 1.185 57.422 56.287 -0.085 0.000 0.929 117 K CB -0.610 31.851 32.500 -0.065 0.000 0.713 117 K HN 0.294 nan 8.250 nan 0.000 0.439 118 L N 0.118 121.267 121.223 -0.124 0.000 2.079 118 L HA -0.191 4.150 4.340 0.000 0.000 0.210 118 L C 2.231 179.040 176.870 -0.101 0.000 1.081 118 L CA 1.020 55.795 54.840 -0.108 0.000 0.752 118 L CB -0.426 41.550 42.059 -0.138 0.000 0.896 118 L HN 0.056 nan 8.230 nan 0.000 0.433 119 V N -0.109 119.705 119.914 -0.167 0.000 2.287 119 V HA -0.306 3.814 4.120 0.000 0.000 0.248 119 V C 2.322 178.402 176.094 -0.023 0.000 1.053 119 V CA 1.966 64.205 62.300 -0.102 0.000 1.027 119 V CB -0.503 31.250 31.823 -0.116 0.000 0.646 119 V HN 0.467 nan 8.190 nan 0.000 0.447 120 E N -0.204 119.977 120.200 -0.032 0.000 2.110 120 E HA -0.243 4.107 4.350 0.000 0.000 0.193 120 E C 2.251 178.843 176.600 -0.013 0.000 0.988 120 E CA 1.481 57.873 56.400 -0.014 0.000 0.804 120 E CB -0.147 29.543 29.700 -0.017 0.000 0.745 120 E HN 0.694 nan 8.360 nan 0.000 0.458 121 E N -0.119 120.070 120.200 -0.020 0.000 2.077 121 E HA -0.135 4.216 4.350 0.000 0.000 0.193 121 E C 2.221 178.816 176.600 -0.009 0.000 0.989 121 E CA 0.913 57.299 56.400 -0.022 0.000 0.800 121 E CB -0.177 29.510 29.700 -0.023 0.000 0.746 121 E HN 0.325 nan 8.360 nan 0.000 0.452 122 G N 0.907 109.745 108.800 0.063 0.000 2.408 122 G HA2 -0.204 3.757 3.960 0.000 0.000 0.217 122 G HA3 -0.204 3.757 3.960 0.000 0.000 0.217 122 G C 1.740 176.751 174.900 0.185 0.000 1.150 122 G CA 0.494 45.725 45.100 0.218 0.000 0.776 122 G HN 0.106 nan 8.290 nan 0.000 0.542 123 V N 0.660 120.634 119.914 0.100 0.000 2.392 123 V HA -0.210 3.910 4.120 0.000 0.000 0.249 123 V C 3.000 179.103 176.094 0.014 0.000 1.059 123 V CA 1.854 64.200 62.300 0.076 0.000 1.051 123 V CB -0.341 31.504 31.823 0.037 0.000 0.658 123 V HN 0.313 nan 8.190 nan 0.000 0.455 124 Q N -0.137 119.639 119.800 -0.041 0.000 2.079 124 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 124 Q C 2.405 178.305 176.000 -0.166 0.000 0.974 124 Q CA 1.472 57.226 55.803 -0.082 0.000 0.840 124 Q CB -0.354 28.335 28.738 -0.082 0.000 0.898 124 Q HN 0.618 nan 8.270 nan 0.000 0.430 125 R N -0.719 119.588 120.500 -0.321 0.000 2.066 125 R HA -0.041 4.299 4.340 0.000 0.000 0.232 125 R C 1.661 177.606 176.300 -0.592 0.000 1.131 125 R CA 1.260 56.965 56.100 -0.658 0.000 0.955 125 R CB -0.049 29.485 30.300 -1.278 0.000 0.851 125 R HN 0.217 nan 8.270 nan 0.000 0.432 126 F N -1.444 118.547 119.950 0.068 0.000 2.724 126 F HA 0.207 4.734 4.527 0.000 0.000 0.306 126 F C 0.814 176.673 175.800 0.098 0.000 1.100 126 F CA -0.838 57.231 58.000 0.115 0.000 1.255 126 F CB 0.105 39.226 39.000 0.202 0.000 1.072 126 F HN -0.036 nan 8.300 nan 0.000 0.589 127 c N 1.442 120.154 118.600 0.187 0.000 2.415 127 c HA 0.574 5.144 4.570 0.000 0.000 0.369 127 c C 0.920 175.067 174.090 0.095 0.000 1.279 127 c CA -0.769 55.653 56.329 0.154 0.000 1.886 127 c CB -0.640 41.943 42.510 0.122 0.000 2.468 127 c HN 0.316 nan 8.230 nan 0.000 0.553 128 S N 6.503 122.257 115.700 0.091 0.000 2.516 128 S HA 0.224 4.694 4.470 0.000 0.000 0.282 128 S C -1.305 173.341 174.600 0.075 0.000 1.286 128 S CA -0.723 57.516 58.200 0.065 0.000 1.066 128 S CB 0.841 64.063 63.200 0.038 0.000 0.884 128 S HN 0.751 nan 8.310 nan 0.000 0.491 129 P HA -0.080 nan 4.420 nan 0.000 0.218 129 P C 0.366 177.600 177.300 -0.110 0.000 1.148 129 P CA 1.257 64.316 63.100 -0.068 0.000 0.822 129 P CB -0.023 31.579 31.700 -0.163 0.000 0.784 130 Y N -0.765 119.512 120.300 -0.038 0.000 2.263 130 Y HA -0.159 4.391 4.550 0.000 0.000 0.292 130 Y C 2.756 178.633 175.900 -0.039 0.000 1.130 130 Y CA 1.193 59.261 58.100 -0.052 0.000 1.179 130 Y CB -0.846 37.574 38.460 -0.066 0.000 0.998 130 Y HN -0.061 nan 8.280 nan 0.000 0.532 131 Q N 0.583 120.482 119.800 0.165 0.000 2.123 131 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 131 Q C 2.302 178.378 176.000 0.126 0.000 0.966 131 Q CA 1.562 57.452 55.803 0.145 0.000 0.845 131 Q CB -0.476 28.370 28.738 0.179 0.000 0.907 131 Q HN 0.370 nan 8.270 nan 0.000 0.439 132 A N -0.229 122.656 122.820 0.109 0.000 1.883 132 A HA -0.228 4.092 4.320 0.000 0.000 0.217 132 A C 2.313 179.943 177.584 0.077 0.000 1.186 132 A CA 2.088 54.189 52.037 0.107 0.000 0.624 132 A CB -1.332 17.710 19.000 0.069 0.000 0.822 132 A HN 0.487 nan 8.150 nan 0.000 0.444 133 S N -0.409 115.306 115.700 0.025 0.000 2.370 133 S HA -0.078 4.392 4.470 0.000 0.000 0.226 133 S C 2.171 176.794 174.600 0.039 0.000 1.033 133 S CA 1.742 59.948 58.200 0.011 0.000 1.011 133 S CB -0.541 62.627 63.200 -0.052 0.000 0.852 133 S HN 0.886 nan 8.310 nan 0.000 0.457 134 A N 2.184 125.010 122.820 0.010 0.000 1.877 134 A HA -0.123 4.197 4.320 0.000 0.000 0.216 134 A C 2.053 179.712 177.584 0.125 0.000 1.186 134 A CA 1.845 53.876 52.037 -0.009 0.000 0.620 134 A CB -0.997 17.938 19.000 -0.108 0.000 0.822 134 A HN 0.639 nan 8.150 nan 0.000 0.443 135 N N -0.086 118.691 118.700 0.130 0.000 2.104 135 N HA -0.160 4.580 4.740 0.000 0.000 0.190 135 N C 1.664 177.252 175.510 0.131 0.000 1.024 135 N CA 1.554 54.679 53.050 0.126 0.000 0.853 135 N CB -0.383 38.178 38.487 0.123 0.000 1.008 135 N HN 0.622 nan 8.380 nan 0.000 0.424 136 K N 0.055 120.532 120.400 0.129 0.000 2.026 136 K HA -0.189 4.131 4.320 0.000 0.000 0.208 136 K C 2.123 178.779 176.600 0.093 0.000 1.048 136 K CA 1.031 57.378 56.287 0.101 0.000 0.929 136 K CB -0.266 32.282 32.500 0.080 0.000 0.713 136 K HN 0.189 nan 8.250 nan 0.000 0.439 137 Y N 1.009 121.316 120.300 0.012 0.000 2.128 137 Y HA -0.328 4.222 4.550 0.001 0.000 0.284 137 Y C 2.249 178.170 175.900 0.034 0.000 1.154 137 Y CA 1.735 59.837 58.100 0.004 0.000 1.149 137 Y CB -0.656 37.798 38.460 -0.009 0.000 0.976 137 Y HN 0.135 nan 8.280 nan 0.000 0.505 138 c N 0.449 119.177 118.600 0.214 0.000 2.429 138 c HA -0.156 4.414 4.570 0.000 0.000 0.277 138 c C 2.634 176.771 174.090 0.077 0.000 1.262 138 c CA 1.695 58.138 56.329 0.191 0.000 1.733 138 c CB -1.595 41.084 42.510 0.282 0.000 2.010 138 c HN 0.742 nan 8.230 nan 0.000 0.483 139 N N 0.956 119.686 118.700 0.050 0.000 2.171 139 N HA -0.100 4.640 4.740 0.000 0.000 0.184 139 N C 1.179 176.662 175.510 -0.044 0.000 1.021 139 N CA 1.474 54.546 53.050 0.036 0.000 0.854 139 N CB -0.284 38.240 38.487 0.062 0.000 0.994 139 N HN 0.368 nan 8.380 nan 0.000 0.426 140 D N 0.249 120.590 120.400 -0.097 0.000 2.133 140 D HA -0.195 4.445 4.640 0.000 0.000 0.192 140 D C 1.639 177.773 176.300 -0.277 0.000 1.001 140 D CA 1.207 55.108 54.000 -0.165 0.000 0.844 140 D CB -0.153 40.540 40.800 -0.179 0.000 0.944 140 D HN 0.375 nan 8.370 nan 0.000 0.447 141 K N -1.233 118.909 120.400 -0.430 0.000 2.137 141 K HA 0.005 4.325 4.320 0.000 0.000 0.202 141 K C -0.193 175.878 176.600 -0.880 0.000 1.052 141 K CA 0.490 56.346 56.287 -0.718 0.000 0.961 141 K CB 0.278 32.208 32.500 -0.950 0.000 0.741 141 K HN 0.012 nan 8.250 nan 0.000 0.452 142 F N 1.217 121.027 119.950 -0.234 0.000 2.824 142 F HA 0.341 4.868 4.527 0.000 0.000 0.375 142 F C -2.514 173.231 175.800 -0.092 0.000 1.190 142 F CA -2.728 55.131 58.000 -0.235 0.000 1.180 142 F CB 1.408 40.194 39.000 -0.356 0.000 1.477 142 F HN -0.167 nan 8.300 nan 0.000 0.542 143 P HA 0.121 nan 4.420 nan 0.000 0.263 143 P C 0.888 178.250 177.300 0.104 0.000 1.175 143 P CA 1.264 64.401 63.100 0.061 0.000 0.761 143 P CB 0.649 32.367 31.700 0.030 0.000 0.794 144 G N 1.330 110.192 108.800 0.102 0.000 2.143 144 G HA2 -0.197 3.763 3.960 0.000 0.000 0.249 144 G HA3 -0.197 3.763 3.960 0.000 0.000 0.249 144 G C 0.243 175.218 174.900 0.125 0.000 0.981 144 G CA 0.309 45.476 45.100 0.112 0.000 0.665 144 G HN 0.810 nan 8.290 nan 0.000 0.528 145 T N -1.174 113.464 114.554 0.141 0.000 2.945 145 T HA 0.811 5.161 4.350 0.000 0.000 0.286 145 T C 0.258 175.017 174.700 0.098 0.000 1.025 145 T CA -0.338 61.860 62.100 0.164 0.000 1.039 145 T CB 2.660 71.676 68.868 0.247 0.000 1.068 145 T HN 1.388 nan 8.240 nan 0.000 0.497 146 I N -1.667 118.971 120.570 0.114 0.000 3.042 146 I HA 0.858 5.028 4.170 0.000 0.000 0.310 146 I C -0.623 175.636 176.117 0.237 0.000 1.117 146 I CA -1.947 59.390 61.300 0.061 0.000 1.003 146 I CB 1.883 39.806 38.000 -0.127 0.000 1.228 146 I HN 0.861 nan 8.210 nan 0.000 0.443 147 A N 3.880 126.858 122.820 0.263 0.000 2.289 147 A HA 0.796 5.116 4.320 0.000 0.000 0.298 147 A C -0.320 177.560 177.584 0.493 0.000 1.208 147 A CA -0.558 51.732 52.037 0.422 0.000 0.845 147 A CB 0.384 19.602 19.000 0.363 0.000 1.125 147 A HN 0.673 nan 8.150 nan 0.000 0.517 148 R N 1.087 121.908 120.500 0.534 0.000 2.795 148 R HA 0.419 4.759 4.340 0.000 0.000 0.275 148 R C -0.757 175.540 176.300 -0.006 0.000 0.981 148 R CA -0.832 55.396 56.100 0.213 0.000 0.917 148 R CB 1.752 32.032 30.300 -0.033 0.000 1.202 148 R HN 0.824 nan 8.270 nan 0.000 0.469 149 R N 0.997 121.083 120.500 -0.690 0.000 2.287 149 R HA 0.345 4.685 4.340 0.000 0.000 0.327 149 R C -0.612 175.490 176.300 -0.331 0.000 1.109 149 R CA 0.159 55.800 56.100 -0.765 0.000 1.013 149 R CB 0.399 29.837 30.300 -1.437 0.000 1.126 149 R HN 0.622 nan 8.270 nan 0.000 0.503 150 S N 2.026 117.663 115.700 -0.105 0.000 2.880 150 S HA 0.479 4.949 4.470 0.000 0.000 0.308 150 S C -1.350 173.244 174.600 -0.010 0.000 1.195 150 S CA -0.860 57.284 58.200 -0.093 0.000 0.866 150 S CB 0.902 63.956 63.200 -0.243 0.000 1.254 150 S HN 0.388 nan 8.310 nan 0.000 0.571 151 K N 0.800 121.169 120.400 -0.051 0.000 2.138 151 K HA 0.513 4.833 4.320 0.000 0.000 0.251 151 K C 0.627 177.198 176.600 -0.048 0.000 1.015 151 K CA -0.235 56.024 56.287 -0.046 0.000 0.917 151 K CB 0.343 32.804 32.500 -0.064 0.000 1.021 151 K HN 0.708 nan 8.250 nan 0.000 0.485 152 G N -0.020 108.743 108.800 -0.062 0.000 3.122 152 G HA2 0.381 4.341 3.960 0.000 0.000 0.180 152 G HA3 0.381 4.341 3.960 0.000 0.000 0.180 152 G C -1.219 173.745 174.900 0.106 0.000 1.279 152 G CA -0.555 44.493 45.100 -0.086 0.000 0.987 152 G HN 0.392 nan 8.290 nan 0.000 0.589 153 F N 1.307 121.337 119.950 0.133 0.000 2.472 153 F HA 0.451 4.979 4.527 0.000 0.000 0.364 153 F C 1.191 177.017 175.800 0.044 0.000 1.090 153 F CA 0.588 58.649 58.000 0.103 0.000 1.188 153 F CB 0.663 39.725 39.000 0.103 0.000 1.105 153 F HN 1.021 nan 8.300 nan 0.000 0.536 154 G N 4.068 112.381 108.800 -0.811 0.000 2.198 154 G HA2 -0.327 3.634 3.960 0.000 0.000 0.260 154 G HA3 -0.327 3.634 3.960 0.000 0.000 0.260 154 G C -0.490 174.240 174.900 -0.283 0.000 1.025 154 G CA 0.365 45.041 45.100 -0.706 0.000 0.769 154 G HN 0.988 nan 8.290 nan 0.000 0.507 155 N N -0.120 118.474 118.700 -0.177 0.000 2.655 155 N HA 0.195 4.935 4.740 0.000 0.000 0.277 155 N C 0.426 175.889 175.510 -0.080 0.000 1.177 155 N CA -0.200 52.793 53.050 -0.094 0.000 0.882 155 N CB 0.495 38.955 38.487 -0.046 0.000 1.481 155 N HN 0.178 nan 8.380 nan 0.000 0.547 156 N N 2.503 121.156 118.700 -0.078 0.000 2.313 156 N HA 0.053 4.793 4.740 0.000 0.000 0.207 156 N C 0.169 175.646 175.510 -0.055 0.000 1.141 156 N CA 0.154 53.163 53.050 -0.069 0.000 0.830 156 N CB 0.428 38.873 38.487 -0.071 0.000 1.008 156 N HN 0.213 nan 8.380 nan 0.000 0.481 157 V N -0.657 119.230 119.914 -0.047 0.000 2.948 157 V HA 0.142 4.262 4.120 0.000 0.000 0.234 157 V C 0.705 176.779 176.094 -0.034 0.000 1.205 157 V CA 0.061 62.339 62.300 -0.038 0.000 1.234 157 V CB -0.204 31.600 31.823 -0.031 0.000 1.020 157 V HN 0.327 nan 8.190 nan 0.000 0.491 158 E N 1.560 121.743 120.200 -0.028 0.000 2.360 158 E HA 0.351 4.701 4.350 0.000 0.000 0.269 158 E C -0.811 175.771 176.600 -0.030 0.000 1.022 158 E CA -0.052 56.335 56.400 -0.022 0.000 0.887 158 E CB 1.436 31.131 29.700 -0.008 0.000 0.990 158 E HN 0.332 nan 8.360 nan 0.000 0.426 159 V N 0.536 120.427 119.914 -0.038 0.000 2.864 159 V HA 0.987 5.107 4.120 0.000 0.000 0.314 159 V C -0.615 175.442 176.094 -0.061 0.000 1.073 159 V CA -0.447 61.815 62.300 -0.062 0.000 0.956 159 V CB 1.330 33.095 31.823 -0.097 0.000 1.023 159 V HN 0.820 nan 8.190 nan 0.000 0.435 160 A N 1.982 124.759 122.820 -0.071 0.000 2.604 160 A HA 0.692 5.012 4.320 0.000 0.000 0.295 160 A C -1.548 176.019 177.584 -0.028 0.000 1.067 160 A CA -0.768 51.253 52.037 -0.027 0.000 0.683 160 A CB 0.961 19.984 19.000 0.037 0.000 1.281 160 A HN 0.989 nan 8.150 nan 0.000 0.407 161 W N 1.541 122.869 121.300 0.048 0.000 2.397 161 W HA 0.497 5.157 4.660 0.000 0.000 0.327 161 W C 0.891 177.426 176.519 0.027 0.000 1.421 161 W CA 0.805 58.184 57.345 0.057 0.000 1.288 161 W CB 0.566 30.047 29.460 0.034 0.000 1.312 161 W HN 0.624 nan 8.180 nan 0.000 0.559 162 R N 2.798 123.455 120.500 0.262 0.000 2.740 162 R HA 0.489 4.829 4.340 0.000 0.000 0.273 162 R C -1.513 174.793 176.300 0.010 0.000 0.998 162 R CA -1.126 54.957 56.100 -0.030 0.000 0.900 162 R CB 1.186 31.169 30.300 -0.528 0.000 1.223 162 R HN 0.232 nan 8.270 nan 0.000 0.466 163 c N 2.535 121.157 118.600 0.036 0.000 2.349 163 c HA 0.349 4.920 4.570 0.000 0.000 0.348 163 c C -0.559 173.518 174.090 -0.022 0.000 1.223 163 c CA -0.421 55.993 56.329 0.141 0.000 1.746 163 c CB -1.642 41.044 42.510 0.295 0.000 2.360 163 c HN 0.527 nan 8.230 nan 0.000 0.533 164 Y N 1.321 121.712 120.300 0.151 0.000 2.360 164 Y HA 0.313 4.863 4.550 0.000 0.000 0.337 164 Y C 0.817 176.776 175.900 0.098 0.000 1.039 164 Y CA -0.494 57.665 58.100 0.098 0.000 1.109 164 Y CB 0.781 39.276 38.460 0.059 0.000 1.201 164 Y HN 0.585 nan 8.280 nan 0.000 0.458 165 E N 3.426 123.763 120.200 0.228 0.000 2.324 165 E HA 0.025 4.375 4.350 0.000 0.000 0.271 165 E C 0.455 177.150 176.600 0.158 0.000 1.028 165 E CA -0.157 56.347 56.400 0.173 0.000 0.890 165 E CB 0.818 30.593 29.700 0.126 0.000 1.004 165 E HN 0.689 nan 8.360 nan 0.000 0.431 166 K N 2.184 122.662 120.400 0.129 0.000 2.113 166 K HA -0.238 4.082 4.320 0.000 0.000 0.208 166 K C 1.892 178.538 176.600 0.076 0.000 1.047 166 K CA 1.429 57.778 56.287 0.103 0.000 0.928 166 K CB -0.136 32.426 32.500 0.104 0.000 0.716 166 K HN 0.482 nan 8.250 nan 0.000 0.446 167 A N 1.596 124.456 122.820 0.066 0.000 2.067 167 A HA -0.136 4.184 4.320 0.000 0.000 0.219 167 A C 2.163 179.774 177.584 0.045 0.000 1.158 167 A CA 1.797 53.860 52.037 0.043 0.000 0.661 167 A CB -0.474 18.546 19.000 0.033 0.000 0.801 167 A HN 0.400 nan 8.150 nan 0.000 0.452 168 S N -0.852 114.889 115.700 0.069 0.000 2.527 168 S HA 0.227 4.697 4.470 0.000 0.000 0.222 168 S C 0.639 175.259 174.600 0.034 0.000 0.985 168 S CA -0.204 58.041 58.200 0.074 0.000 0.921 168 S CB -0.542 62.738 63.200 0.133 0.000 0.772 168 S HN 0.377 nan 8.310 nan 0.000 0.529 169 L N 1.240 122.469 121.223 0.011 0.000 2.421 169 L HA 0.520 4.860 4.340 0.000 0.000 0.263 169 L C -0.348 176.514 176.870 -0.013 0.000 1.122 169 L CA -0.786 54.023 54.840 -0.052 0.000 0.804 169 L CB 0.935 42.952 42.059 -0.070 0.000 1.150 169 L HN 0.181 nan 8.230 nan 0.000 0.457 170 L N 0.811 122.015 121.223 -0.032 0.000 2.349 170 L HA 0.229 4.569 4.340 0.000 0.000 0.278 170 L C 0.055 176.944 176.870 0.030 0.000 0.996 170 L CA -0.539 54.307 54.840 0.011 0.000 0.825 170 L CB 1.680 43.733 42.059 -0.011 0.000 1.243 170 L HN 0.494 nan 8.230 nan 0.000 0.412 171 Y N 2.202 122.475 120.300 -0.044 0.000 2.242 171 Y HA -0.230 4.320 4.550 0.000 0.000 0.291 171 Y C 2.510 178.392 175.900 -0.029 0.000 1.137 171 Y CA 1.979 60.052 58.100 -0.046 0.000 1.181 171 Y CB 0.356 38.806 38.460 -0.016 0.000 0.989 171 Y HN 0.748 nan 8.280 nan 0.000 0.527 172 S N -1.176 114.586 115.700 0.104 0.000 2.555 172 S HA 0.047 4.517 4.470 0.000 0.000 0.230 172 S C 0.366 174.990 174.600 0.040 0.000 0.978 172 S CA 0.190 58.432 58.200 0.069 0.000 0.934 172 S CB -0.770 62.477 63.200 0.078 0.000 0.766 172 S HN -0.008 nan 8.310 nan 0.000 0.533 173 V N 2.517 122.426 119.914 -0.008 0.000 2.370 173 V HA 0.371 4.491 4.120 0.000 0.000 0.279 173 V C -0.713 175.369 176.094 -0.020 0.000 1.029 173 V CA -0.899 61.399 62.300 -0.002 0.000 0.870 173 V CB 0.105 31.902 31.823 -0.043 0.000 0.984 173 V HN 0.319 nan 8.190 nan 0.000 0.451 174 Y N 3.135 123.356 120.300 -0.132 0.000 2.319 174 Y HA 0.610 5.160 4.550 0.000 0.000 0.328 174 Y C 0.557 176.424 175.900 -0.054 0.000 1.133 174 Y CA 0.176 58.212 58.100 -0.108 0.000 1.265 174 Y CB 1.425 39.814 38.460 -0.117 0.000 1.218 174 Y HN 0.752 nan 8.280 nan 0.000 0.508 175 A N 2.900 125.742 122.820 0.036 0.000 2.515 175 A HA 0.463 4.783 4.320 0.000 0.000 0.296 175 A C -0.829 176.789 177.584 0.056 0.000 1.094 175 A CA -1.010 51.044 52.037 0.029 0.000 0.718 175 A CB 1.077 19.997 19.000 -0.133 0.000 1.307 175 A HN 0.716 nan 8.150 nan 0.000 0.408 176 E N -0.186 119.994 120.200 -0.034 0.000 2.413 176 E HA 0.330 4.680 4.350 0.000 0.000 0.263 176 E C -0.088 176.358 176.600 -0.256 0.000 1.015 176 E CA 0.145 56.361 56.400 -0.307 0.000 0.916 176 E CB 0.197 29.655 29.700 -0.403 0.000 0.947 176 E HN 0.827 nan 8.360 nan 0.000 0.440 177 c N 1.417 119.960 118.600 -0.096 0.000 3.318 177 c HA 0.880 5.451 4.570 0.000 0.000 0.329 177 c C -0.177 174.130 174.090 0.362 0.000 1.449 177 c CA -0.807 55.658 56.329 0.227 0.000 1.397 177 c CB 0.434 43.084 42.510 0.233 0.000 1.810 177 c HN 0.816 nan 8.230 nan 0.000 0.449 178 A N 1.691 124.761 122.820 0.416 0.000 2.276 178 A HA 0.668 4.988 4.320 0.000 0.000 0.300 178 A C 0.573 178.178 177.584 0.035 0.000 1.235 178 A CA 0.466 52.637 52.037 0.223 0.000 0.867 178 A CB -0.067 19.028 19.000 0.158 0.000 1.137 178 A HN 1.882 nan 8.150 nan 0.000 0.527 179 S N 2.199 117.825 115.700 -0.125 0.000 2.617 179 S HA 0.072 4.542 4.470 0.000 0.000 0.259 179 S C 0.769 175.133 174.600 -0.392 0.000 1.301 179 S CA 0.100 57.949 58.200 -0.585 0.000 0.984 179 S CB 0.255 63.096 63.200 -0.599 0.000 0.954 179 S HN 0.860 nan 8.310 nan 0.000 0.572 180 N N -0.624 117.824 118.700 -0.419 0.000 2.421 180 N HA 0.063 4.803 4.740 0.000 0.000 0.201 180 N C 0.274 175.732 175.510 -0.087 0.000 1.198 180 N CA -0.123 52.864 53.050 -0.104 0.000 0.838 180 N CB -1.051 37.385 38.487 -0.084 0.000 1.011 180 N HN 0.480 nan 8.380 nan 0.000 0.463 181 c N -1.267 117.131 118.600 -0.337 0.000 3.243 181 c HA 0.585 5.155 4.570 0.000 0.000 0.286 181 c C 1.446 174.992 174.090 -0.907 0.000 1.373 181 c CA -0.187 55.910 56.329 -0.386 0.000 1.749 181 c CB -0.914 41.471 42.510 -0.208 0.000 2.313 181 c HN 0.610 nan 8.230 nan 0.000 0.644 182 G N 2.731 110.749 108.800 -1.304 0.000 2.225 182 G HA2 -0.190 3.770 3.960 0.000 0.000 0.264 182 G HA3 -0.190 3.770 3.960 0.000 0.000 0.264 182 G C 0.062 174.721 174.900 -0.400 0.000 1.060 182 G CA 0.796 45.229 45.100 -1.112 0.000 0.833 182 G HN 0.678 nan 8.290 nan 0.000 0.498 183 T N -3.477 110.936 114.554 -0.234 0.000 2.883 183 T HA 0.732 5.082 4.350 0.000 0.000 0.284 183 T C 0.417 175.147 174.700 0.051 0.000 1.041 183 T CA 0.128 62.194 62.100 -0.056 0.000 1.007 183 T CB 1.553 70.405 68.868 -0.028 0.000 1.220 183 T HN 0.485 nan 8.240 nan 0.000 0.552 184 T N 1.997 116.603 114.554 0.086 0.000 2.902 184 T HA 0.248 4.599 4.350 0.000 0.000 0.301 184 T C -0.854 173.944 174.700 0.164 0.000 1.012 184 T CA -0.162 61.965 62.100 0.044 0.000 1.151 184 T CB -0.302 68.578 68.868 0.020 0.000 0.946 184 T HN 0.500 nan 8.240 nan 0.000 0.542 185 W N 2.183 123.254 121.300 -0.382 0.000 3.074 185 W HA 0.441 5.101 4.660 0.000 0.000 0.332 185 W C -2.097 174.025 176.519 -0.661 0.000 1.253 185 W CA -1.146 56.021 57.345 -0.296 0.000 1.180 185 W CB 1.832 31.251 29.460 -0.068 0.000 1.445 185 W HN 0.541 nan 8.180 nan 0.000 0.573 186 Y N 1.657 121.901 120.300 -0.094 0.000 2.425 186 Y HA 0.533 5.083 4.550 0.000 0.000 0.344 186 Y C 0.081 176.010 175.900 0.049 0.000 0.969 186 Y CA -0.515 57.594 58.100 0.016 0.000 1.052 186 Y CB 1.758 40.240 38.460 0.037 0.000 1.215 186 Y HN 0.132 nan 8.280 nan 0.000 0.451 187 c N 4.144 122.740 118.600 -0.006 0.000 2.802 187 c HA 0.579 5.149 4.570 0.000 0.000 0.307 187 c C -2.346 171.184 174.090 -0.933 0.000 1.222 187 c CA -1.786 54.352 56.329 -0.319 0.000 1.580 187 c CB 2.469 44.934 42.510 -0.074 0.000 2.119 187 c HN 0.530 nan 8.230 nan 0.000 0.479 188 P HA 0.335 nan 4.420 nan 0.000 0.269 188 P C -0.060 176.911 177.300 -0.548 0.000 1.215 188 P CA 0.989 63.391 63.100 -1.164 0.000 0.780 188 P CB 0.479 31.313 31.700 -1.443 0.000 0.898 189 G N 0.306 108.884 108.800 -0.371 0.000 2.780 189 G HA2 0.280 4.240 3.960 0.000 0.000 0.364 189 G HA3 0.280 4.240 3.960 0.000 0.000 0.364 189 G C -0.178 174.593 174.900 -0.216 0.000 1.045 189 G CA -0.450 44.548 45.100 -0.169 0.000 1.202 189 G HN 0.819 nan 8.290 nan 0.000 0.534 190 G N 0.549 109.223 108.800 -0.209 0.000 2.788 190 G HA2 0.850 4.811 3.960 0.000 0.000 0.293 190 G HA3 0.850 4.811 3.960 0.000 0.000 0.293 190 G C -0.836 173.923 174.900 -0.237 0.000 1.392 190 G CA -0.981 43.963 45.100 -0.259 0.000 0.810 190 G HN 0.478 nan 8.290 nan 0.000 0.508 191 R N -0.444 119.910 120.500 -0.244 0.000 2.778 191 R HA 0.464 4.804 4.340 0.000 0.000 0.277 191 R C 0.637 176.872 176.300 -0.107 0.000 0.977 191 R CA -0.841 55.158 56.100 -0.168 0.000 0.950 191 R CB 2.123 32.314 30.300 -0.182 0.000 1.165 191 R HN 0.610 nan 8.270 nan 0.000 0.474 192 R N 0.192 120.647 120.500 -0.075 0.000 2.300 192 R HA 0.124 4.464 4.340 0.000 0.000 0.199 192 R C 0.612 176.869 176.300 -0.072 0.000 0.920 192 R CA 0.652 56.712 56.100 -0.067 0.000 1.046 192 R CB 0.373 30.640 30.300 -0.055 0.000 0.984 192 R HN 0.996 nan 8.270 nan 0.000 0.493 193 G N 2.436 111.194 108.800 -0.071 0.000 2.221 193 G HA2 -0.321 3.639 3.960 0.000 0.000 0.265 193 G HA3 -0.321 3.639 3.960 0.000 0.000 0.265 193 G C 0.390 175.209 174.900 -0.135 0.000 1.041 193 G CA 0.688 45.735 45.100 -0.087 0.000 0.807 193 G HN 0.456 nan 8.290 nan 0.000 0.502 194 T N -2.509 111.975 114.554 -0.116 0.000 2.729 194 T HA 0.586 4.936 4.350 0.000 0.000 0.298 194 T C 1.027 175.572 174.700 -0.258 0.000 1.013 194 T CA 0.391 62.404 62.100 -0.145 0.000 0.957 194 T CB 1.401 70.223 68.868 -0.076 0.000 1.130 194 T HN 0.440 nan 8.240 nan 0.000 0.526 195 S N 0.902 116.456 115.700 -0.244 0.000 2.484 195 S HA 0.313 4.783 4.470 0.000 0.000 0.242 195 S C 0.618 175.287 174.600 0.116 0.000 1.158 195 S CA -0.757 57.218 58.200 -0.377 0.000 1.162 195 S CB -0.609 62.371 63.200 -0.366 0.000 0.850 195 S HN 1.006 nan 8.310 nan 0.000 0.477 196 T N -1.738 112.923 114.554 0.178 0.000 2.912 196 T HA 0.432 4.782 4.350 0.000 0.000 0.280 196 T C 1.013 175.865 174.700 0.255 0.000 0.989 196 T CA -0.733 61.480 62.100 0.188 0.000 0.995 196 T CB 1.298 70.220 68.868 0.090 0.000 1.077 196 T HN 0.175 nan 8.240 nan 0.000 0.531 197 E N -0.203 120.076 120.200 0.132 0.000 2.058 197 E HA -0.116 4.234 4.350 0.000 0.000 0.194 197 E C 1.998 178.633 176.600 0.058 0.000 0.997 197 E CA 1.077 57.513 56.400 0.059 0.000 0.801 197 E CB -0.260 29.453 29.700 0.021 0.000 0.746 197 E HN 0.649 nan 8.360 nan 0.000 0.450 198 L N 1.060 122.327 121.223 0.073 0.000 2.127 198 L HA -0.215 4.125 4.340 0.000 0.000 0.211 198 L C 1.906 178.856 176.870 0.133 0.000 1.089 198 L CA 0.992 55.878 54.840 0.076 0.000 0.757 198 L CB -0.335 41.762 42.059 0.064 0.000 0.899 198 L HN 0.159 nan 8.230 nan 0.000 0.434 199 D N 0.083 120.601 120.400 0.198 0.000 2.384 199 D HA -0.138 4.503 4.640 0.000 0.000 0.222 199 D C 1.732 178.284 176.300 0.421 0.000 0.976 199 D CA 0.923 55.105 54.000 0.303 0.000 0.915 199 D CB 0.119 41.105 40.800 0.310 0.000 0.896 199 D HN 0.419 nan 8.370 nan 0.000 0.523 200 K N 0.248 120.761 120.400 0.187 0.000 2.361 200 K HA 0.085 4.405 4.320 0.000 0.000 0.194 200 K C 0.454 176.856 176.600 -0.330 0.000 1.032 200 K CA -0.116 56.108 56.287 -0.105 0.000 1.048 200 K CB 0.780 33.094 32.500 -0.310 0.000 0.842 200 K HN -0.125 nan 8.250 nan 0.000 0.526 201 R N 2.849 123.291 120.500 -0.097 0.000 3.701 201 R HA 0.083 4.423 4.340 0.000 0.000 0.210 201 R C -0.041 176.120 176.300 -0.231 0.000 1.598 201 R CA 0.229 56.207 56.100 -0.204 0.000 1.427 201 R CB -0.775 29.503 30.300 -0.036 0.000 1.339 201 R HN 0.381 nan 8.270 nan 0.000 0.720 202 H N -1.136 117.527 119.070 -0.679 0.000 2.967 202 H HA 0.323 4.879 4.556 0.000 0.000 0.318 202 H C -1.454 173.094 175.328 -1.301 0.000 1.375 202 H CA -0.886 54.657 56.048 -0.843 0.000 1.132 202 H CB 0.878 30.235 29.762 -0.676 0.000 1.848 202 H HN 0.107 nan 8.280 nan 0.000 0.524 203 Y N 0.228 120.305 120.300 -0.372 0.000 2.322 203 Y HA 0.284 4.834 4.550 0.000 0.000 0.324 203 Y C -0.049 175.763 175.900 -0.146 0.000 1.027 203 Y CA -0.764 57.086 58.100 -0.417 0.000 1.179 203 Y CB 2.120 39.914 38.460 -1.110 0.000 1.136 203 Y HN 0.563 nan 8.280 nan 0.000 0.449 204 T N 4.210 118.810 114.554 0.077 0.000 2.870 204 T HA 0.189 4.539 4.350 0.000 0.000 0.300 204 T C 0.258 175.063 174.700 0.175 0.000 0.989 204 T CA -0.186 61.979 62.100 0.109 0.000 1.139 204 T CB 0.323 69.253 68.868 0.103 0.000 0.920 204 T HN 0.521 nan 8.240 nan 0.000 0.537 205 E N 2.129 122.448 120.200 0.198 0.000 4.172 205 E HA 0.066 4.416 4.350 0.000 0.000 0.197 205 E C 0.770 177.453 176.600 0.138 0.000 1.088 205 E CA -0.203 56.333 56.400 0.226 0.000 1.461 205 E CB 0.434 30.363 29.700 0.382 0.000 1.180 205 E HN 0.657 nan 8.360 nan 0.000 0.419 206 E N 0.523 120.808 120.200 0.141 0.000 2.049 206 E HA -0.214 4.136 4.350 0.000 0.000 0.198 206 E C 1.469 178.079 176.600 0.017 0.000 1.007 206 E CA 1.536 58.014 56.400 0.129 0.000 0.809 206 E CB 0.285 30.067 29.700 0.136 0.000 0.749 206 E HN 0.113 nan 8.360 nan 0.000 0.450 207 E N -0.375 119.830 120.200 0.008 0.000 2.072 207 E HA -0.071 4.279 4.350 0.000 0.000 0.190 207 E C 2.085 178.595 176.600 -0.149 0.000 0.982 207 E CA 0.755 57.130 56.400 -0.043 0.000 0.803 207 E CB -0.654 29.046 29.700 -0.001 0.000 0.755 207 E HN 0.556 nan 8.360 nan 0.000 0.453 208 G N 0.673 109.364 108.800 -0.182 0.000 2.421 208 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 208 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 208 G C 1.634 175.932 174.900 -1.004 0.000 1.171 208 G CA 1.068 45.848 45.100 -0.533 0.000 0.775 208 G HN 0.449 nan 8.290 nan 0.000 0.543 209 I N 0.084 120.185 120.570 -0.782 0.000 2.226 209 I HA -0.137 4.033 4.170 0.000 0.000 0.245 209 I C 3.027 178.783 176.117 -0.602 0.000 1.100 209 I CA 0.905 61.800 61.300 -0.676 0.000 1.374 209 I CB -0.218 37.534 38.000 -0.412 0.000 1.057 209 I HN 0.083 nan 8.210 nan 0.000 0.413 210 R N 0.458 120.677 120.500 -0.469 0.000 2.092 210 R HA -0.216 4.124 4.340 0.000 0.000 0.231 210 R C 2.316 178.467 176.300 -0.249 0.000 1.119 210 R CA 1.581 57.466 56.100 -0.358 0.000 0.970 210 R CB -0.290 29.894 30.300 -0.194 0.000 0.864 210 R HN 0.397 nan 8.270 nan 0.000 0.440 211 Q N 0.768 120.426 119.800 -0.237 0.000 2.123 211 Q HA -0.018 4.322 4.340 0.000 0.000 0.199 211 Q C 1.870 177.769 176.000 -0.168 0.000 0.966 211 Q CA 1.734 57.440 55.803 -0.161 0.000 0.845 211 Q CB -0.168 28.495 28.738 -0.126 0.000 0.907 211 Q HN 0.225 nan 8.270 nan 0.000 0.439 212 A N 0.902 123.566 122.820 -0.260 0.000 1.908 212 A HA -0.129 4.191 4.320 0.000 0.000 0.218 212 A C 2.178 179.676 177.584 -0.144 0.000 1.181 212 A CA 1.612 53.542 52.037 -0.179 0.000 0.627 212 A CB -0.785 18.098 19.000 -0.195 0.000 0.818 212 A HN 0.507 nan 8.150 nan 0.000 0.445 213 I N -0.465 119.987 120.570 -0.196 0.000 2.252 213 I HA -0.187 3.983 4.170 0.000 0.000 0.245 213 I C 2.661 178.793 176.117 0.025 0.000 1.102 213 I CA 1.157 62.403 61.300 -0.091 0.000 1.385 213 I CB -0.641 37.233 38.000 -0.209 0.000 1.064 213 I HN 0.408 nan 8.210 nan 0.000 0.414 214 G N 0.193 108.971 108.800 -0.037 0.000 2.443 214 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 214 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 214 G C 1.673 176.573 174.900 0.001 0.000 1.131 214 G CA 0.958 46.060 45.100 0.004 0.000 0.775 214 G HN 0.508 nan 8.290 nan 0.000 0.547 215 S N -0.394 115.283 115.700 -0.039 0.000 2.603 215 S HA 0.260 4.730 4.470 0.000 0.000 0.220 215 S C 0.664 175.212 174.600 -0.086 0.000 0.967 215 S CA -0.308 57.862 58.200 -0.051 0.000 0.920 215 S CB 0.035 63.204 63.200 -0.052 0.000 0.773 215 S HN -0.022 nan 8.310 nan 0.000 0.529 216 V N 2.990 122.818 119.914 -0.143 0.000 2.607 216 V HA 0.261 4.381 4.120 0.000 0.000 0.289 216 V C 0.040 175.987 176.094 -0.246 0.000 1.053 216 V CA -0.818 61.299 62.300 -0.305 0.000 0.996 216 V CB 1.020 32.410 31.823 -0.721 0.000 0.995 216 V HN 0.385 nan 8.190 nan 0.000 0.476 217 D N 2.382 122.658 120.400 -0.206 0.000 2.389 217 D HA 0.083 4.723 4.640 0.000 0.000 0.247 217 D C 0.350 176.595 176.300 -0.091 0.000 1.128 217 D CA 0.303 54.236 54.000 -0.111 0.000 0.884 217 D CB 1.332 42.084 40.800 -0.080 0.000 1.194 217 D HN 0.537 nan 8.370 nan 0.000 0.441 218 S N 2.155 117.866 115.700 0.019 0.000 2.552 218 S HA 0.061 4.531 4.470 0.000 0.000 0.289 218 S C -1.315 173.309 174.600 0.039 0.000 1.304 218 S CA -1.084 57.172 58.200 0.093 0.000 1.063 218 S CB 0.619 63.872 63.200 0.088 0.000 0.848 218 S HN 0.290 nan 8.310 nan 0.000 0.499 219 P HA 0.208 nan 4.420 nan 0.000 0.245 219 P C -0.425 176.887 177.300 0.020 0.000 1.212 219 P CA 0.074 63.189 63.100 0.025 0.000 0.774 219 P CB -0.337 31.383 31.700 0.035 0.000 0.999 220 c N -1.052 117.565 118.600 0.028 0.000 2.779 220 c HA 0.757 5.327 4.570 0.000 0.000 0.314 220 c C 1.183 175.282 174.090 0.016 0.000 1.231 220 c CA -0.575 55.765 56.329 0.018 0.000 1.652 220 c CB 1.026 43.547 42.510 0.019 0.000 2.198 220 c HN 0.289 nan 8.230 nan 0.000 0.483 221 S N 0.430 116.136 115.700 0.010 0.000 2.560 221 S HA 0.145 4.616 4.470 0.000 0.000 0.276 221 S C 1.197 175.804 174.600 0.011 0.000 1.350 221 S CA 0.775 58.980 58.200 0.008 0.000 1.024 221 S CB 0.161 63.364 63.200 0.006 0.000 0.864 221 S HN 0.857 nan 8.310 nan 0.000 0.536 222 E N 0.634 120.840 120.200 0.009 0.000 2.418 222 E HA 0.001 4.352 4.350 0.000 0.000 0.197 222 E C 1.497 178.103 176.600 0.010 0.000 1.026 222 E CA 1.088 57.494 56.400 0.011 0.000 0.862 222 E CB -0.105 29.600 29.700 0.008 0.000 0.799 222 E HN 0.548 nan 8.360 nan 0.000 0.518 223 V N 0.257 120.176 119.914 0.008 0.000 3.431 223 V HA 0.198 4.318 4.120 0.000 0.000 0.253 223 V C 0.759 176.858 176.094 0.008 0.000 1.184 223 V CA 0.417 62.722 62.300 0.008 0.000 1.104 223 V CB 0.233 32.059 31.823 0.006 0.000 0.799 223 V HN 0.389 nan 8.190 nan 0.000 0.462 224 E N -0.124 120.081 120.200 0.009 0.000 2.392 224 E HA 0.287 4.638 4.350 0.000 0.000 0.259 224 E C -0.832 175.774 176.600 0.010 0.000 1.108 224 E CA -0.220 56.186 56.400 0.009 0.000 0.916 224 E CB 1.522 31.227 29.700 0.009 0.000 0.989 224 E HN 0.103 nan 8.360 nan 0.000 0.432 225 V N 1.635 121.555 119.914 0.010 0.000 2.398 225 V HA 0.108 4.228 4.120 0.000 0.000 0.286 225 V C -0.227 175.871 176.094 0.008 0.000 1.026 225 V CA -0.860 61.445 62.300 0.009 0.000 0.868 225 V CB 1.449 33.279 31.823 0.012 0.000 0.982 225 V HN 0.800 nan 8.190 nan 0.000 0.443 226 c N 7.348 125.949 118.600 0.002 0.000 2.325 226 c HA 0.681 5.252 4.570 0.000 0.000 0.347 226 c C -0.207 173.878 174.090 -0.008 0.000 1.263 226 c CA -0.498 55.828 56.329 -0.005 0.000 1.806 226 c CB -0.959 41.543 42.510 -0.013 0.000 2.405 226 c HN 0.746 nan 8.230 nan 0.000 0.537 227 L N 10.033 131.256 121.223 -0.001 0.000 2.280 227 L HA 0.468 4.808 4.340 0.000 0.000 0.287 227 L C -1.772 175.095 176.870 -0.006 0.000 1.023 227 L CA -1.321 53.528 54.840 0.013 0.000 0.819 227 L CB 1.291 43.369 42.059 0.032 0.000 1.212 227 L HN 0.529 nan 8.230 nan 0.000 0.420 228 P HA 0.191 nan 4.420 nan 0.000 0.270 228 P C -0.974 176.277 177.300 -0.082 0.000 1.223 228 P CA -0.357 62.648 63.100 -0.158 0.000 0.785 228 P CB 1.054 32.549 31.700 -0.342 0.000 0.923 229 K N 0.283 120.579 120.400 -0.173 0.000 2.512 229 K HA 0.189 4.509 4.320 0.000 0.000 0.263 229 K C 0.125 176.760 176.600 0.057 0.000 0.966 229 K CA -0.541 55.764 56.287 0.031 0.000 0.851 229 K CB 1.261 33.785 32.500 0.039 0.000 1.395 229 K HN 0.311 nan 8.250 nan 0.000 0.440 230 D N 0.348 120.966 120.400 0.364 0.000 2.324 230 D HA -0.050 4.590 4.640 0.000 0.000 0.235 230 D C -0.201 176.405 176.300 0.510 0.000 1.095 230 D CA 0.442 54.753 54.000 0.520 0.000 0.871 230 D CB 0.239 41.422 40.800 0.638 0.000 0.906 230 D HN 0.476 nan 8.370 nan 0.000 0.522 231 E N -0.373 120.017 120.200 0.317 0.000 2.366 231 E HA 0.248 4.598 4.350 0.000 0.000 0.278 231 E C -1.070 175.570 176.600 0.067 0.000 0.923 231 E CA -0.907 55.652 56.400 0.266 0.000 0.761 231 E CB 0.993 30.826 29.700 0.222 0.000 1.231 231 E HN -0.160 nan 8.360 nan 0.000 0.443 232 N N 3.471 122.164 118.700 -0.012 0.000 2.530 232 N HA 0.304 5.044 4.740 0.000 0.000 0.273 232 N C -2.218 173.258 175.510 -0.056 0.000 1.173 232 N CA -0.822 52.203 53.050 -0.041 0.000 0.967 232 N CB 0.655 39.108 38.487 -0.058 0.000 1.109 232 N HN 0.404 nan 8.380 nan 0.000 0.453 233 P HA 0.399 nan 4.420 nan 0.000 0.281 233 P C -2.623 174.664 177.300 -0.021 0.000 1.264 233 P CA -1.231 61.853 63.100 -0.026 0.000 0.824 233 P CB 0.174 31.860 31.700 -0.023 0.000 1.092 234 P HA 0.003 nan 4.420 nan 0.000 0.273 234 P C -0.092 177.200 177.300 -0.012 0.000 1.250 234 P CA -0.330 62.753 63.100 -0.029 0.000 0.793 234 P CB 0.434 32.108 31.700 -0.043 0.000 1.011 235 L N 1.387 122.606 121.223 -0.007 0.000 2.462 235 L HA 0.121 4.461 4.340 0.000 0.000 0.272 235 L C -0.096 176.775 176.870 0.002 0.000 1.166 235 L CA -0.049 54.791 54.840 0.001 0.000 0.880 235 L CB -1.058 41.005 42.059 0.007 0.000 1.142 235 L HN 0.525 nan 8.230 nan 0.000 0.473 236 c N 6.602 125.205 118.600 0.003 0.000 2.298 236 c HA 0.654 5.224 4.570 0.000 0.000 0.323 236 c C 0.081 174.175 174.090 0.007 0.000 1.284 236 c CA -1.015 55.318 56.329 0.006 0.000 1.577 236 c CB -0.228 42.285 42.510 0.005 0.000 2.249 236 c HN 0.829 nan 8.230 nan 0.000 0.497 237 L N 2.711 123.939 121.223 0.009 0.000 2.362 237 L HA 0.413 4.753 4.340 0.000 0.000 0.271 237 L C -0.020 176.856 176.870 0.009 0.000 1.002 237 L CA -0.430 54.416 54.840 0.010 0.000 0.818 237 L CB 1.297 43.364 42.059 0.013 0.000 1.298 237 L HN 0.601 nan 8.230 nan 0.000 0.420 238 D N 2.606 123.011 120.400 0.009 0.000 2.525 238 D HA 0.071 4.711 4.640 0.000 0.000 0.235 238 D C 0.530 176.836 176.300 0.009 0.000 1.137 238 D CA 0.634 54.639 54.000 0.008 0.000 0.868 238 D CB 1.023 41.827 40.800 0.007 0.000 1.180 238 D HN 0.709 nan 8.370 nan 0.000 0.465 239 E N 0.000 120.205 120.200 0.009 0.000 2.725 239 E HA 0.000 4.350 4.350 0.000 0.000 0.291 239 E CA 0.000 56.406 56.400 0.009 0.000 0.976 239 E CB 0.000 29.705 29.700 0.009 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440