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 3kj4_1_D DATA FIRST_RESID 27 DATA SEQUENCE cPGAcVcYNE PKVTTScPQQ GLQAVPTGIP ASSQRIFLHG NRISYVPAAS DATA SEQUENCE FQSCRNLTIL WLHSNALAGI DAAAFTGLTL LEQLDLSDNA QLRVVDPTTF DATA SEQUENCE RGLGHLHTLH LDRCGLQELG PGLFRGLAAL QYLYLQDNNL QALPDNTFRD DATA SEQUENCE LGNLTHLFLH GNRIPSVPEH AFRGLHSLDR LLLHQNHVAR VHPHAFRDLG DATA SEQUENCE RLMTLYLFAN NLSMLPAEVL VPLRSLQYLR LNDNPWVcDC RARPLWAWLQ DATA SEQUENCE KFRGSSSEVP cNLPQRLAGR DLKRLAASDL EGC 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 27 c HA 0.000 nan 4.570 nan 0.000 0.325 27 c C 0.000 174.093 174.090 0.004 0.000 1.270 27 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 27 c CB 0.000 42.511 42.510 0.001 0.000 2.134 28 P HA 0.456 nan 4.420 nan 0.000 0.276 28 P C 0.118 177.427 177.300 0.015 0.000 1.244 28 P CA 0.142 63.248 63.100 0.010 0.000 0.801 28 P CB 0.388 32.096 31.700 0.012 0.000 1.006 29 G N 1.260 110.069 108.800 0.015 0.000 2.115 29 G HA2 0.225 4.185 3.960 -0.000 0.000 0.244 29 G HA3 0.225 4.185 3.960 -0.000 0.000 0.244 29 G C 0.474 175.386 174.900 0.021 0.000 1.105 29 G CA 0.197 45.307 45.100 0.016 0.000 0.893 29 G HN 0.953 nan 8.290 nan 0.000 0.443 30 A N 0.892 123.726 122.820 0.023 0.000 1.938 30 A HA -0.066 4.254 4.320 -0.000 0.000 0.256 30 A C 0.627 178.234 177.584 0.037 0.000 1.315 30 A CA 0.807 52.862 52.037 0.029 0.000 0.744 30 A CB -1.673 17.341 19.000 0.024 0.000 1.186 30 A HN 1.576 nan 8.150 nan 0.000 0.294 31 c N 1.140 119.767 118.600 0.044 0.000 2.891 31 c HA 0.534 5.104 4.570 -0.000 0.000 0.342 31 c C 0.430 174.562 174.090 0.070 0.000 1.126 31 c CA -0.327 56.035 56.329 0.056 0.000 1.322 31 c CB 1.668 44.201 42.510 0.038 0.000 1.763 31 c HN 1.034 nan 8.230 nan 0.000 0.491 32 V N 1.491 121.472 119.914 0.112 0.000 2.775 32 V HA 0.410 4.530 4.120 -0.000 0.000 0.299 32 V C 0.176 176.336 176.094 0.111 0.000 1.062 32 V CA -0.166 62.236 62.300 0.171 0.000 1.063 32 V CB 1.000 33.010 31.823 0.312 0.000 0.994 32 V HN 0.986 nan 8.190 nan 0.000 0.483 33 c N 5.330 124.008 118.600 0.131 0.000 2.571 33 c HA 0.688 5.258 4.570 -0.000 0.000 0.343 33 c C -0.709 173.439 174.090 0.096 0.000 1.082 33 c CA -0.900 55.430 56.329 0.002 0.000 1.339 33 c CB -0.182 42.318 42.510 -0.016 0.000 1.893 33 c HN 0.919 nan 8.230 nan 0.000 0.445 34 Y N 1.565 121.853 120.300 -0.020 0.000 2.609 34 Y HA 0.697 5.247 4.550 -0.000 0.000 0.342 34 Y C 0.172 176.057 175.900 -0.024 0.000 1.058 34 Y CA -1.212 56.881 58.100 -0.012 0.000 1.055 34 Y CB 0.855 39.319 38.460 0.006 0.000 1.292 34 Y HN 0.317 nan 8.280 nan 0.000 0.476 35 N N -0.504 118.279 118.700 0.138 0.000 2.516 35 N HA 0.123 4.863 4.740 -0.000 0.000 0.197 35 N C -0.817 174.736 175.510 0.073 0.000 1.064 35 N CA 0.158 53.232 53.050 0.040 0.000 0.866 35 N CB 0.379 38.882 38.487 0.027 0.000 1.255 35 N HN 0.606 nan 8.380 nan 0.000 0.447 36 E N 0.477 120.755 120.200 0.131 0.000 2.216 36 E HA 0.276 4.626 4.350 -0.000 0.000 0.279 36 E C -1.627 175.096 176.600 0.206 0.000 0.997 36 E CA -1.921 54.550 56.400 0.118 0.000 0.817 36 E CB 1.519 31.263 29.700 0.073 0.000 1.096 36 E HN 0.054 nan 8.360 nan 0.000 0.393 37 P HA -0.029 nan 4.420 nan 0.000 0.212 37 P C -0.503 176.831 177.300 0.057 0.000 1.180 37 P CA 0.988 64.144 63.100 0.094 0.000 0.902 37 P CB 0.346 32.100 31.700 0.089 0.000 0.778 38 K N -0.630 119.794 120.400 0.040 0.000 2.139 38 K HA 0.439 4.759 4.320 -0.000 0.000 0.243 38 K C -0.646 175.893 176.600 -0.101 0.000 0.983 38 K CA -1.007 55.261 56.287 -0.032 0.000 0.890 38 K CB 1.385 33.852 32.500 -0.054 0.000 1.090 38 K HN -0.288 nan 8.250 nan 0.000 0.445 39 V N 1.557 121.387 119.914 -0.140 0.000 2.614 39 V HA 0.190 4.310 4.120 -0.000 0.000 0.291 39 V C -0.148 175.740 176.094 -0.342 0.000 1.049 39 V CA 0.096 62.272 62.300 -0.207 0.000 1.038 39 V CB 1.058 32.793 31.823 -0.146 0.000 0.980 39 V HN 0.773 nan 8.190 nan 0.000 0.481 40 T N 2.803 117.057 114.554 -0.499 0.000 3.105 40 T HA 0.401 4.751 4.350 -0.000 0.000 0.321 40 T C -0.477 173.840 174.700 -0.638 0.000 1.135 40 T CA -0.549 61.120 62.100 -0.719 0.000 1.053 40 T CB 1.729 69.966 68.868 -1.051 0.000 1.133 40 T HN 0.670 nan 8.240 nan 0.000 0.463 41 T N 1.971 116.194 114.554 -0.551 0.000 2.791 41 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 41 T C -0.214 174.307 174.700 -0.299 0.000 0.999 41 T CA -0.595 61.307 62.100 -0.330 0.000 0.952 41 T CB 1.356 70.101 68.868 -0.206 0.000 0.938 41 T HN 0.432 nan 8.240 nan 0.000 0.444 42 S N 1.440 117.106 115.700 -0.055 0.000 2.474 42 S HA 0.412 4.882 4.470 -0.000 0.000 0.321 42 S C -0.051 174.650 174.600 0.168 0.000 1.080 42 S CA -0.680 57.649 58.200 0.216 0.000 1.106 42 S CB -0.018 63.445 63.200 0.439 0.000 0.984 42 S HN 0.882 nan 8.310 nan 0.000 0.464 43 c N 6.901 125.605 118.600 0.173 0.000 2.955 43 c HA 0.366 4.936 4.570 -0.000 0.000 0.229 43 c C -2.623 171.504 174.090 0.062 0.000 1.842 43 c CA -1.212 55.178 56.329 0.103 0.000 1.539 43 c CB -0.596 41.962 42.510 0.080 0.000 2.869 43 c HN 0.579 nan 8.230 nan 0.000 0.503 44 P HA 0.150 nan 4.420 nan 0.000 0.279 44 P C 0.044 177.256 177.300 -0.145 0.000 1.239 44 P CA 0.581 63.560 63.100 -0.200 0.000 0.789 44 P CB 0.409 31.978 31.700 -0.219 0.000 0.933 45 Q N 1.901 121.588 119.800 -0.189 0.000 2.398 45 Q HA -0.292 4.048 4.340 -0.000 0.000 0.367 45 Q C -0.160 175.814 176.000 -0.044 0.000 1.337 45 Q CA 1.011 56.755 55.803 -0.098 0.000 1.130 45 Q CB -1.660 27.023 28.738 -0.090 0.000 1.320 45 Q HN 0.521 nan 8.270 nan 0.000 0.352 46 Q N 0.185 119.970 119.800 -0.024 0.000 2.269 46 Q HA 0.109 4.449 4.340 -0.000 0.000 0.201 46 Q C 1.374 177.373 176.000 -0.001 0.000 0.946 46 Q CA 1.246 57.047 55.803 -0.003 0.000 0.877 46 Q CB 0.297 29.042 28.738 0.011 0.000 0.963 46 Q HN 0.966 nan 8.270 nan 0.000 0.472 47 G N 1.333 110.132 108.800 -0.003 0.000 2.255 47 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.239 47 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.239 47 G C -0.374 174.533 174.900 0.013 0.000 1.083 47 G CA -0.158 44.944 45.100 0.004 0.000 0.826 47 G HN 0.179 nan 8.290 nan 0.000 0.493 48 L N -0.152 121.082 121.223 0.019 0.000 2.349 48 L HA 0.349 4.689 4.340 -0.000 0.000 0.275 48 L C 1.682 178.571 176.870 0.033 0.000 1.115 48 L CA -0.691 54.166 54.840 0.028 0.000 0.820 48 L CB 1.012 43.094 42.059 0.039 0.000 1.135 48 L HN 0.094 nan 8.230 nan 0.000 0.445 49 Q N 2.083 121.902 119.800 0.030 0.000 2.398 49 Q HA 0.272 4.612 4.340 -0.000 0.000 0.204 49 Q C 0.162 176.189 176.000 0.044 0.000 0.932 49 Q CA 0.415 56.237 55.803 0.032 0.000 0.916 49 Q CB 0.803 29.555 28.738 0.022 0.000 1.024 49 Q HN 0.778 nan 8.270 nan 0.000 0.504 50 A N -0.942 121.906 122.820 0.046 0.000 2.557 50 A HA 0.477 4.797 4.320 -0.000 0.000 0.292 50 A C -0.938 176.680 177.584 0.057 0.000 1.139 50 A CA -0.668 51.403 52.037 0.057 0.000 0.665 50 A CB 0.587 19.615 19.000 0.047 0.000 1.285 50 A HN -0.102 nan 8.150 nan 0.000 0.433 51 V N 2.363 122.309 119.914 0.053 0.000 2.644 51 V HA 0.218 4.338 4.120 -0.000 0.000 0.305 51 V C -1.900 174.206 176.094 0.021 0.000 1.053 51 V CA 0.117 62.447 62.300 0.050 0.000 1.186 51 V CB 0.017 31.807 31.823 -0.056 0.000 0.895 51 V HN 0.713 nan 8.190 nan 0.000 0.490 52 P HA 0.336 nan 4.420 nan 0.000 0.288 52 P C -0.338 176.967 177.300 0.008 0.000 1.267 52 P CA -0.457 62.660 63.100 0.028 0.000 0.815 52 P CB 0.623 32.350 31.700 0.046 0.000 0.989 53 T N -1.261 113.290 114.554 -0.005 0.000 2.919 53 T HA 0.469 4.819 4.350 -0.000 0.000 0.302 53 T C 1.065 175.766 174.700 0.001 0.000 1.031 53 T CA 0.340 62.433 62.100 -0.011 0.000 1.127 53 T CB 0.588 69.448 68.868 -0.014 0.000 0.952 53 T HN 0.805 nan 8.240 nan 0.000 0.540 54 G N 1.961 110.760 108.800 -0.000 0.000 2.318 54 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.172 54 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.172 54 G C 0.087 174.988 174.900 0.000 0.000 1.002 54 G CA -0.542 44.558 45.100 0.000 0.000 0.697 54 G HN 0.854 nan 8.290 nan 0.000 0.483 55 I N 3.240 123.817 120.570 0.012 0.000 2.578 55 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 55 I C -1.659 174.455 176.117 -0.004 0.000 1.126 55 I CA -1.427 59.879 61.300 0.010 0.000 1.380 55 I CB 0.536 38.572 38.000 0.061 0.000 1.408 55 I HN -0.066 nan 8.210 nan 0.000 0.532 56 P HA 0.036 nan 4.420 nan 0.000 0.269 56 P C 0.315 177.597 177.300 -0.031 0.000 1.209 56 P CA -0.157 62.924 63.100 -0.032 0.000 0.776 56 P CB 0.923 32.595 31.700 -0.047 0.000 0.876 57 A N 1.855 124.661 122.820 -0.022 0.000 2.208 57 A HA -0.047 4.273 4.320 -0.000 0.000 0.209 57 A C 1.752 179.318 177.584 -0.030 0.000 1.161 57 A CA 1.084 53.111 52.037 -0.016 0.000 0.782 57 A CB -0.986 18.008 19.000 -0.009 0.000 0.816 57 A HN 0.550 nan 8.150 nan 0.000 0.477 58 S N -0.397 115.277 115.700 -0.043 0.000 2.489 58 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 58 S C 0.891 175.443 174.600 -0.080 0.000 0.995 58 S CA 0.239 58.407 58.200 -0.054 0.000 0.934 58 S CB -0.382 62.787 63.200 -0.051 0.000 0.771 58 S HN 0.296 nan 8.310 nan 0.000 0.522 59 S N 2.475 118.117 115.700 -0.096 0.000 2.575 59 S HA 0.038 4.508 4.470 -0.000 0.000 0.295 59 S C 0.954 175.459 174.600 -0.159 0.000 1.267 59 S CA -0.088 58.022 58.200 -0.151 0.000 1.074 59 S CB 0.444 63.549 63.200 -0.159 0.000 0.829 59 S HN 0.540 nan 8.310 nan 0.000 0.497 60 Q N 2.115 121.796 119.800 -0.197 0.000 2.384 60 Q HA 0.182 4.522 4.340 -0.000 0.000 0.207 60 Q C -0.082 175.767 176.000 -0.251 0.000 0.904 60 Q CA 0.530 56.224 55.803 -0.183 0.000 0.933 60 Q CB 0.464 29.113 28.738 -0.148 0.000 1.077 60 Q HN 0.488 nan 8.270 nan 0.000 0.522 61 R N 0.446 120.720 120.500 -0.378 0.000 2.518 61 R HA 0.439 4.779 4.340 -0.000 0.000 0.287 61 R C -1.536 174.275 176.300 -0.814 0.000 1.135 61 R CA -0.281 55.475 56.100 -0.573 0.000 0.967 61 R CB 1.556 31.482 30.300 -0.624 0.000 1.212 61 R HN -0.036 nan 8.270 nan 0.000 0.422 62 I N 3.690 123.819 120.570 -0.735 0.000 2.389 62 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 62 I C -0.935 174.840 176.117 -0.570 0.000 0.999 62 I CA -0.642 60.268 61.300 -0.650 0.000 1.129 62 I CB 1.083 38.834 38.000 -0.415 0.000 1.288 62 I HN 0.344 nan 8.210 nan 0.000 0.444 63 F N 6.830 126.648 119.950 -0.220 0.000 2.402 63 F HA 0.477 5.004 4.527 -0.000 0.000 0.355 63 F C 0.379 176.296 175.800 0.195 0.000 1.123 63 F CA -0.908 57.083 58.000 -0.017 0.000 1.021 63 F CB 0.892 39.930 39.000 0.063 0.000 1.160 63 F HN 0.284 nan 8.300 nan 0.000 0.451 64 L N 3.686 125.192 121.223 0.472 0.000 3.358 64 L HA 0.140 4.480 4.340 -0.000 0.000 0.301 64 L C 0.105 177.127 176.870 0.254 0.000 1.276 64 L CA -0.368 54.650 54.840 0.296 0.000 1.028 64 L CB -0.170 42.025 42.059 0.227 0.000 1.421 64 L HN 0.600 nan 8.230 nan 0.000 0.604 65 H N -1.032 118.113 119.070 0.124 0.000 2.551 65 H HA 0.503 5.059 4.556 -0.000 0.000 0.358 65 H C 0.931 176.184 175.328 -0.125 0.000 1.151 65 H CA 0.183 56.145 56.048 -0.144 0.000 1.374 65 H CB 1.448 30.820 29.762 -0.650 0.000 1.473 65 H HN 0.176 nan 8.280 nan 0.000 0.574 66 G N 2.730 111.421 108.800 -0.180 0.000 2.317 66 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.227 66 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.227 66 G C 0.458 175.311 174.900 -0.080 0.000 1.042 66 G CA 0.136 45.141 45.100 -0.158 0.000 0.623 66 G HN 0.757 nan 8.290 nan 0.000 0.509 67 N N 0.382 119.047 118.700 -0.057 0.000 2.178 67 N HA 0.179 4.919 4.740 -0.000 0.000 0.222 67 N C 0.633 176.151 175.510 0.013 0.000 1.350 67 N CA 0.429 53.474 53.050 -0.009 0.000 0.874 67 N CB 0.053 38.553 38.487 0.021 0.000 1.086 67 N HN 0.379 nan 8.380 nan 0.000 0.452 68 R N 0.495 121.011 120.500 0.026 0.000 2.903 68 R HA 0.358 4.698 4.340 -0.000 0.000 0.363 68 R C -0.444 175.886 176.300 0.049 0.000 1.161 68 R CA -0.343 55.777 56.100 0.034 0.000 1.109 68 R CB -0.113 30.202 30.300 0.024 0.000 1.399 68 R HN 0.455 nan 8.270 nan 0.000 0.587 69 I N 1.279 121.888 120.570 0.066 0.000 2.556 69 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 69 I C 1.313 177.488 176.117 0.097 0.000 1.114 69 I CA 0.555 61.905 61.300 0.084 0.000 1.418 69 I CB 1.362 39.425 38.000 0.104 0.000 1.394 69 I HN 0.206 nan 8.210 nan 0.000 0.552 70 S N 5.268 121.033 115.700 0.109 0.000 2.593 70 S HA 0.270 4.740 4.470 -0.000 0.000 0.236 70 S C -0.282 174.454 174.600 0.227 0.000 0.991 70 S CA -0.361 57.918 58.200 0.130 0.000 0.963 70 S CB 0.023 63.280 63.200 0.094 0.000 0.865 70 S HN 0.611 nan 8.310 nan 0.000 0.488 71 Y N 0.217 120.532 120.300 0.025 0.000 2.521 71 Y HA 0.418 4.967 4.550 -0.000 0.000 0.326 71 Y C -1.768 174.130 175.900 -0.003 0.000 1.176 71 Y CA -1.156 56.948 58.100 0.007 0.000 1.079 71 Y CB 1.350 39.800 38.460 -0.015 0.000 1.341 71 Y HN -0.021 nan 8.280 nan 0.000 0.456 72 V N 7.293 126.956 119.914 -0.418 0.000 2.333 72 V HA 0.407 4.527 4.120 -0.000 0.000 0.274 72 V C -2.178 173.643 176.094 -0.455 0.000 1.028 72 V CA -1.736 60.364 62.300 -0.334 0.000 0.851 72 V CB 0.711 32.370 31.823 -0.273 0.000 1.000 72 V HN 0.531 nan 8.190 nan 0.000 0.456 73 P HA 0.156 nan 4.420 nan 0.000 0.272 73 P C -0.061 177.118 177.300 -0.202 0.000 1.223 73 P CA -0.094 62.956 63.100 -0.083 0.000 0.784 73 P CB 0.812 32.484 31.700 -0.046 0.000 0.923 74 A N 2.603 125.353 122.820 -0.117 0.000 2.580 74 A HA 0.307 4.627 4.320 -0.000 0.000 0.244 74 A C 1.262 178.755 177.584 -0.151 0.000 1.045 74 A CA 0.668 52.625 52.037 -0.133 0.000 0.761 74 A CB -1.603 17.359 19.000 -0.065 0.000 0.962 74 A HN 0.906 nan 8.150 nan 0.000 0.512 75 A N 2.586 125.306 122.820 -0.167 0.000 2.930 75 A HA -0.129 4.190 4.320 -0.000 0.000 0.273 75 A C 1.602 179.067 177.584 -0.198 0.000 1.435 75 A CA 1.168 53.127 52.037 -0.130 0.000 0.780 75 A CB -2.397 16.555 19.000 -0.080 0.000 1.034 75 A HN 1.622 nan 8.150 nan 0.000 0.562 76 S N -1.024 114.460 115.700 -0.359 0.000 2.348 76 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 76 S C 0.958 175.206 174.600 -0.586 0.000 1.033 76 S CA 1.873 59.698 58.200 -0.626 0.000 1.010 76 S CB -0.340 62.182 63.200 -1.131 0.000 0.891 76 S HN 0.837 nan 8.310 nan 0.000 0.442 77 F N 1.752 121.694 119.950 -0.012 0.000 2.668 77 F HA 0.354 4.881 4.527 -0.000 0.000 0.297 77 F C 1.924 177.730 175.800 0.009 0.000 1.124 77 F CA -0.843 57.163 58.000 0.009 0.000 1.353 77 F CB -0.493 38.533 39.000 0.045 0.000 0.992 77 F HN 0.214 nan 8.300 nan 0.000 0.524 78 Q N 0.991 120.842 119.800 0.085 0.000 2.167 78 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 78 Q C 2.059 178.088 176.000 0.048 0.000 0.970 78 Q CA 2.012 57.854 55.803 0.065 0.000 0.855 78 Q CB 0.012 28.762 28.738 0.020 0.000 0.911 78 Q HN 0.436 nan 8.270 nan 0.000 0.438 79 S N -0.350 115.370 115.700 0.034 0.000 2.428 79 S HA -0.048 4.422 4.470 -0.000 0.000 0.230 79 S C 1.207 175.820 174.600 0.022 0.000 1.014 79 S CA 0.557 58.769 58.200 0.019 0.000 0.957 79 S CB -0.611 62.594 63.200 0.007 0.000 0.784 79 S HN 0.464 nan 8.310 nan 0.000 0.499 80 C N 5.356 124.681 119.300 0.043 0.000 3.329 80 C HA 0.306 4.766 4.460 -0.000 0.000 0.537 80 C C 1.859 176.860 174.990 0.017 0.000 1.034 80 C CA -0.921 58.112 59.018 0.025 0.000 1.086 80 C CB -1.918 25.845 27.740 0.040 0.000 1.392 80 C HN 0.526 nan 8.230 nan 0.000 0.612 81 R N 0.352 120.855 120.500 0.007 0.000 2.346 81 R HA 0.017 4.357 4.340 -0.000 0.000 0.208 81 R C 0.245 176.532 176.300 -0.021 0.000 1.052 81 R CA 0.522 56.623 56.100 0.002 0.000 1.116 81 R CB -0.442 29.859 30.300 0.001 0.000 1.003 81 R HN 0.495 nan 8.270 nan 0.000 0.482 82 N N 0.331 119.011 118.700 -0.033 0.000 2.273 82 N HA 0.063 4.802 4.740 -0.000 0.000 0.192 82 N C -0.054 175.414 175.510 -0.070 0.000 1.132 82 N CA -0.274 52.742 53.050 -0.055 0.000 0.887 82 N CB 0.207 38.657 38.487 -0.062 0.000 1.048 82 N HN 0.103 nan 8.380 nan 0.000 0.490 83 L N 1.973 123.157 121.223 -0.065 0.000 2.628 83 L HA -0.032 4.308 4.340 -0.000 0.000 0.274 83 L C 1.480 178.296 176.870 -0.090 0.000 1.209 83 L CA 0.908 55.691 54.840 -0.096 0.000 0.930 83 L CB 0.507 42.514 42.059 -0.087 0.000 1.183 83 L HN 0.223 nan 8.230 nan 0.000 0.492 84 T N 2.259 116.744 114.554 -0.115 0.000 2.959 84 T HA 0.384 4.734 4.350 -0.000 0.000 0.254 84 T C 0.461 175.103 174.700 -0.096 0.000 1.003 84 T CA -0.089 61.953 62.100 -0.096 0.000 0.950 84 T CB -0.020 68.791 68.868 -0.095 0.000 1.090 84 T HN 0.300 nan 8.240 nan 0.000 0.503 85 I N 1.724 122.206 120.570 -0.147 0.000 2.569 85 I HA 0.644 4.813 4.170 -0.000 0.000 0.290 85 I C -1.789 174.157 176.117 -0.286 0.000 1.088 85 I CA -1.321 59.883 61.300 -0.160 0.000 1.047 85 I CB 2.622 40.543 38.000 -0.132 0.000 1.237 85 I HN 0.144 nan 8.210 nan 0.000 0.421 86 L N 6.579 127.676 121.223 -0.210 0.000 2.470 86 L HA 0.656 4.996 4.340 -0.000 0.000 0.268 86 L C -2.132 174.765 176.870 0.045 0.000 0.964 86 L CA -0.091 54.610 54.840 -0.231 0.000 0.839 86 L CB 1.682 43.580 42.059 -0.270 0.000 1.276 86 L HN 0.407 nan 8.230 nan 0.000 0.403 87 W N 6.736 128.092 121.300 0.094 0.000 2.475 87 W HA 0.563 5.223 4.660 -0.000 0.000 0.317 87 W C -0.718 175.936 176.519 0.225 0.000 1.046 87 W CA -0.992 56.450 57.345 0.162 0.000 1.215 87 W CB 1.366 30.937 29.460 0.184 0.000 1.335 87 W HN 0.399 nan 8.180 nan 0.000 0.471 88 L N 4.267 125.768 121.223 0.463 0.000 3.218 88 L HA 0.107 4.447 4.340 -0.000 0.000 0.279 88 L C 0.901 177.954 176.870 0.304 0.000 1.287 88 L CA -0.331 54.721 54.840 0.352 0.000 1.024 88 L CB -0.755 41.492 42.059 0.313 0.000 1.409 88 L HN 0.303 nan 8.230 nan 0.000 0.580 89 H N -2.239 116.940 119.070 0.181 0.000 2.508 89 H HA 0.388 4.944 4.556 -0.000 0.000 0.358 89 H C 0.532 175.934 175.328 0.122 0.000 1.212 89 H CA -0.478 55.629 56.048 0.099 0.000 1.356 89 H CB 1.064 30.805 29.762 -0.035 0.000 1.525 89 H HN 0.051 nan 8.280 nan 0.000 0.578 90 S N 0.411 116.156 115.700 0.075 0.000 3.641 90 S HA -0.190 4.280 4.470 -0.000 0.000 0.346 90 S C 0.384 174.987 174.600 0.005 0.000 1.074 90 S CA 0.805 59.011 58.200 0.010 0.000 1.026 90 S CB -1.409 61.761 63.200 -0.049 0.000 0.908 90 S HN 0.773 nan 8.310 nan 0.000 0.479 91 N N 0.382 119.111 118.700 0.049 0.000 2.818 91 N HA 0.668 5.408 4.740 -0.000 0.000 0.312 91 N C 0.597 176.143 175.510 0.059 0.000 1.368 91 N CA 0.160 53.243 53.050 0.055 0.000 0.817 91 N CB 0.531 39.070 38.487 0.086 0.000 1.116 91 N HN 0.329 nan 8.380 nan 0.000 0.519 92 A N 0.668 123.529 122.820 0.068 0.000 2.812 92 A HA 0.327 4.647 4.320 -0.000 0.000 0.294 92 A C -0.065 177.568 177.584 0.083 0.000 1.014 92 A CA -0.346 51.731 52.037 0.066 0.000 1.024 92 A CB -0.418 18.614 19.000 0.054 0.000 1.162 92 A HN 0.388 nan 8.150 nan 0.000 0.511 93 L N 0.550 121.831 121.223 0.096 0.000 2.628 93 L HA 0.003 4.343 4.340 -0.000 0.000 0.274 93 L C 1.488 178.423 176.870 0.107 0.000 1.209 93 L CA 0.450 55.355 54.840 0.109 0.000 0.930 93 L CB 0.929 43.057 42.059 0.115 0.000 1.183 93 L HN 0.532 nan 8.230 nan 0.000 0.492 94 A N 3.423 126.322 122.820 0.131 0.000 2.085 94 A HA 0.466 4.786 4.320 -0.000 0.000 0.208 94 A C 0.856 178.533 177.584 0.155 0.000 1.191 94 A CA 0.767 52.882 52.037 0.130 0.000 0.799 94 A CB 0.378 19.453 19.000 0.125 0.000 0.877 94 A HN 0.794 nan 8.150 nan 0.000 0.473 95 G N -1.238 107.677 108.800 0.193 0.000 2.601 95 G HA2 0.520 4.479 3.960 -0.000 0.000 0.291 95 G HA3 0.520 4.479 3.960 -0.000 0.000 0.291 95 G C -1.645 173.150 174.900 -0.176 0.000 1.456 95 G CA -0.558 44.612 45.100 0.117 0.000 0.804 95 G HN 0.114 nan 8.290 nan 0.000 0.499 96 I N 1.390 121.818 120.570 -0.236 0.000 2.418 96 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 96 I C -0.385 175.474 176.117 -0.430 0.000 1.008 96 I CA -0.753 60.301 61.300 -0.411 0.000 1.104 96 I CB 1.969 39.870 38.000 -0.166 0.000 1.264 96 I HN 0.462 nan 8.210 nan 0.000 0.438 97 D N 4.690 124.718 120.400 -0.620 0.000 2.423 97 D HA 0.048 4.688 4.640 -0.000 0.000 0.238 97 D C 1.000 177.150 176.300 -0.250 0.000 1.142 97 D CA 0.201 54.019 54.000 -0.304 0.000 0.884 97 D CB 1.729 42.408 40.800 -0.202 0.000 1.199 97 D HN 0.708 nan 8.370 nan 0.000 0.438 98 A N 3.258 125.992 122.820 -0.143 0.000 2.070 98 A HA 0.029 4.349 4.320 -0.000 0.000 0.220 98 A C 1.468 178.984 177.584 -0.114 0.000 1.159 98 A CA 1.601 53.564 52.037 -0.123 0.000 0.656 98 A CB -0.021 18.936 19.000 -0.072 0.000 0.800 98 A HN 0.553 nan 8.150 nan 0.000 0.453 99 A N -1.208 121.538 122.820 -0.123 0.000 2.701 99 A HA 0.672 4.992 4.320 -0.000 0.000 0.297 99 A C 1.538 179.020 177.584 -0.171 0.000 1.197 99 A CA 0.709 52.689 52.037 -0.096 0.000 0.963 99 A CB -0.514 18.452 19.000 -0.057 0.000 1.175 99 A HN 0.711 nan 8.150 nan 0.000 0.531 100 A N -0.281 122.332 122.820 -0.344 0.000 1.930 100 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 100 A C 1.183 178.442 177.584 -0.541 0.000 1.175 100 A CA 1.372 53.048 52.037 -0.601 0.000 0.627 100 A CB -0.511 17.877 19.000 -1.019 0.000 0.815 100 A HN 0.561 nan 8.150 nan 0.000 0.443 101 F N -0.198 119.786 119.950 0.056 0.000 2.641 101 F HA 0.224 4.751 4.527 -0.000 0.000 0.302 101 F C 1.228 177.087 175.800 0.098 0.000 1.098 101 F CA -0.174 57.903 58.000 0.128 0.000 1.318 101 F CB -0.734 38.358 39.000 0.152 0.000 1.035 101 F HN -0.053 nan 8.300 nan 0.000 0.551 102 T N 0.511 115.154 114.554 0.149 0.000 2.819 102 T HA 0.275 4.625 4.350 -0.000 0.000 0.282 102 T C 1.279 176.045 174.700 0.109 0.000 1.013 102 T CA 1.670 63.832 62.100 0.103 0.000 1.159 102 T CB 0.016 68.906 68.868 0.036 0.000 1.007 102 T HN 0.855 nan 8.240 nan 0.000 0.514 103 G N 3.716 112.578 108.800 0.103 0.000 2.195 103 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.224 103 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.224 103 G C 0.458 175.411 174.900 0.089 0.000 0.990 103 G CA 0.107 45.256 45.100 0.082 0.000 0.639 103 G HN 0.750 nan 8.290 nan 0.000 0.514 104 L N 2.688 123.985 121.223 0.124 0.000 3.036 104 L HA 0.221 4.561 4.340 -0.000 0.000 0.237 104 L C 2.441 179.360 176.870 0.081 0.000 1.319 104 L CA 0.478 55.383 54.840 0.109 0.000 1.112 104 L CB -0.234 41.922 42.059 0.162 0.000 1.480 104 L HN 0.399 nan 8.230 nan 0.000 0.506 105 T N -2.523 112.069 114.554 0.064 0.000 2.751 105 T HA -0.254 4.095 4.350 -0.000 0.000 0.268 105 T C 1.431 176.148 174.700 0.028 0.000 1.045 105 T CA 1.478 63.614 62.100 0.060 0.000 1.142 105 T CB -0.224 68.661 68.868 0.029 0.000 0.851 105 T HN 0.430 nan 8.240 nan 0.000 0.474 106 L N -0.328 120.881 121.223 -0.023 0.000 2.585 106 L HA 0.423 4.763 4.340 -0.000 0.000 0.226 106 L C 0.744 177.594 176.870 -0.033 0.000 1.113 106 L CA -0.530 54.260 54.840 -0.083 0.000 0.876 106 L CB -0.053 41.934 42.059 -0.121 0.000 1.072 106 L HN 0.234 nan 8.230 nan 0.000 0.468 107 L N 0.776 122.001 121.223 0.002 0.000 2.660 107 L HA -0.089 4.251 4.340 -0.000 0.000 0.272 107 L C 1.213 178.085 176.870 0.003 0.000 1.194 107 L CA 1.025 55.861 54.840 -0.006 0.000 0.945 107 L CB 0.161 42.226 42.059 0.011 0.000 1.212 107 L HN 0.175 nan 8.230 nan 0.000 0.490 108 E N 2.662 122.844 120.200 -0.030 0.000 2.110 108 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 108 E C -0.024 176.593 176.600 0.030 0.000 0.950 108 E CA 0.273 56.644 56.400 -0.048 0.000 0.840 108 E CB 0.322 29.911 29.700 -0.185 0.000 0.809 108 E HN 0.663 nan 8.360 nan 0.000 0.465 109 Q N 0.883 120.709 119.800 0.042 0.000 2.282 109 Q HA 0.449 4.789 4.340 -0.000 0.000 0.260 109 Q C -1.373 174.680 176.000 0.088 0.000 0.964 109 Q CA -0.581 55.287 55.803 0.109 0.000 0.880 109 Q CB 2.197 31.038 28.738 0.171 0.000 1.286 109 Q HN -0.019 nan 8.270 nan 0.000 0.445 110 L N 2.978 124.258 121.223 0.095 0.000 2.441 110 L HA 0.443 4.783 4.340 -0.000 0.000 0.270 110 L C -1.741 175.200 176.870 0.119 0.000 0.973 110 L CA -0.276 54.602 54.840 0.064 0.000 0.842 110 L CB 1.764 43.785 42.059 -0.064 0.000 1.239 110 L HN 0.436 nan 8.230 nan 0.000 0.406 111 D N 5.004 125.495 120.400 0.150 0.000 2.440 111 D HA 0.386 5.026 4.640 -0.000 0.000 0.239 111 D C -0.433 175.962 176.300 0.158 0.000 1.084 111 D CA -0.034 53.987 54.000 0.035 0.000 0.843 111 D CB 1.364 41.963 40.800 -0.335 0.000 1.097 111 D HN 0.672 nan 8.370 nan 0.000 0.531 112 L N 2.683 124.021 121.223 0.191 0.000 3.289 112 L HA 0.177 4.517 4.340 -0.000 0.000 0.291 112 L C 0.710 177.710 176.870 0.217 0.000 1.279 112 L CA -0.230 54.755 54.840 0.242 0.000 1.025 112 L CB 0.404 42.629 42.059 0.278 0.000 1.413 112 L HN 0.220 nan 8.230 nan 0.000 0.593 113 S N -2.241 113.574 115.700 0.192 0.000 2.646 113 S HA 0.165 4.635 4.470 -0.000 0.000 0.273 113 S C 0.524 175.221 174.600 0.161 0.000 1.168 113 S CA -0.594 57.703 58.200 0.161 0.000 1.013 113 S CB 0.498 63.774 63.200 0.127 0.000 1.098 113 S HN 0.276 nan 8.310 nan 0.000 0.544 114 D N 0.790 121.257 120.400 0.111 0.000 2.733 114 D HA -0.160 4.480 4.640 -0.000 0.000 0.228 114 D C -0.812 175.541 176.300 0.088 0.000 1.182 114 D CA 0.519 54.571 54.000 0.086 0.000 0.620 114 D CB -1.721 39.126 40.800 0.078 0.000 1.027 114 D HN 0.465 nan 8.370 nan 0.000 0.415 115 N N -0.471 118.289 118.700 0.099 0.000 2.908 115 N HA 0.338 5.078 4.740 -0.000 0.000 0.316 115 N C 1.253 176.812 175.510 0.081 0.000 1.619 115 N CA 0.482 53.589 53.050 0.096 0.000 1.045 115 N CB 0.685 39.243 38.487 0.120 0.000 1.357 115 N HN 0.265 nan 8.380 nan 0.000 0.501 116 A N 1.153 124.012 122.820 0.065 0.000 2.067 116 A HA -0.229 4.091 4.320 -0.000 0.000 0.224 116 A C 1.795 179.412 177.584 0.055 0.000 1.172 116 A CA 1.588 53.658 52.037 0.055 0.000 0.662 116 A CB -0.137 18.889 19.000 0.044 0.000 0.814 116 A HN 0.537 nan 8.150 nan 0.000 0.468 117 Q N -0.705 119.131 119.800 0.059 0.000 2.175 117 Q HA 0.239 4.579 4.340 -0.000 0.000 0.225 117 Q C 1.175 177.215 176.000 0.066 0.000 0.837 117 Q CA 0.156 55.993 55.803 0.057 0.000 1.032 117 Q CB -0.140 28.628 28.738 0.050 0.000 1.137 117 Q HN 0.478 nan 8.270 nan 0.000 0.483 118 L N 1.523 122.792 121.223 0.076 0.000 1.993 118 L HA 0.029 4.368 4.340 -0.000 0.000 0.206 118 L C 1.426 178.341 176.870 0.074 0.000 1.074 118 L CA 2.280 57.170 54.840 0.084 0.000 0.746 118 L CB -0.210 41.909 42.059 0.099 0.000 0.896 118 L HN 0.426 nan 8.230 nan 0.000 0.435 119 R N -2.567 117.976 120.500 0.072 0.000 1.633 119 R HA -0.150 4.190 4.340 -0.000 0.000 0.095 119 R C -0.085 176.248 176.300 0.056 0.000 0.926 119 R CA 1.267 57.403 56.100 0.060 0.000 1.938 119 R CB -1.888 28.442 30.300 0.050 0.000 0.482 119 R HN 0.329 nan 8.270 nan 0.000 0.704 120 V N 1.652 121.598 119.914 0.053 0.000 2.709 120 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 120 V C -0.229 175.886 176.094 0.036 0.000 1.062 120 V CA -0.703 61.620 62.300 0.040 0.000 0.901 120 V CB 2.302 34.140 31.823 0.026 0.000 1.003 120 V HN 0.065 nan 8.190 nan 0.000 0.425 121 V N 2.908 122.837 119.914 0.025 0.000 2.459 121 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 121 V C -0.082 175.980 176.094 -0.054 0.000 1.029 121 V CA -0.624 61.670 62.300 -0.009 0.000 0.874 121 V CB 1.914 33.748 31.823 0.019 0.000 0.985 121 V HN 0.945 nan 8.190 nan 0.000 0.438 122 D N 7.116 127.466 120.400 -0.082 0.000 2.458 122 D HA 0.060 4.700 4.640 -0.000 0.000 0.243 122 D C -1.414 174.815 176.300 -0.119 0.000 1.146 122 D CA -1.359 52.590 54.000 -0.085 0.000 0.877 122 D CB 1.891 42.643 40.800 -0.079 0.000 1.176 122 D HN 0.274 nan 8.370 nan 0.000 0.461 123 P HA -0.098 nan 4.420 nan 0.000 0.234 123 P C 0.815 178.079 177.300 -0.061 0.000 1.162 123 P CA 0.933 63.982 63.100 -0.085 0.000 0.759 123 P CB -0.093 31.564 31.700 -0.072 0.000 0.813 124 T N -6.541 107.971 114.554 -0.070 0.000 3.085 124 T HA 0.126 4.476 4.350 -0.000 0.000 0.264 124 T C 1.332 175.991 174.700 -0.069 0.000 1.019 124 T CA 0.089 62.167 62.100 -0.037 0.000 0.910 124 T CB -0.991 67.864 68.868 -0.022 0.000 1.059 124 T HN -0.130 nan 8.240 nan 0.000 0.542 125 T N 1.594 116.023 114.554 -0.208 0.000 2.962 125 T HA 0.109 4.459 4.350 -0.000 0.000 0.270 125 T C 0.367 174.895 174.700 -0.288 0.000 1.088 125 T CA 0.968 62.872 62.100 -0.327 0.000 1.127 125 T CB -0.381 68.150 68.868 -0.563 0.000 0.883 125 T HN 0.502 nan 8.240 nan 0.000 0.493 126 F N 0.373 120.412 119.950 0.149 0.000 2.653 126 F HA 0.453 4.980 4.527 -0.000 0.000 0.304 126 F C 0.872 176.742 175.800 0.118 0.000 1.092 126 F CA -1.099 56.985 58.000 0.139 0.000 1.279 126 F CB -0.086 38.982 39.000 0.114 0.000 1.044 126 F HN -0.252 nan 8.300 nan 0.000 0.564 127 R N 0.827 121.455 120.500 0.213 0.000 2.538 127 R HA 0.371 4.711 4.340 -0.000 0.000 0.282 127 R C 1.292 177.686 176.300 0.156 0.000 1.009 127 R CA 0.618 56.812 56.100 0.157 0.000 1.063 127 R CB -0.323 30.034 30.300 0.095 0.000 0.945 127 R HN 0.486 nan 8.270 nan 0.000 0.414 128 G N 3.120 112.004 108.800 0.140 0.000 2.179 128 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 128 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 128 G C 0.190 175.176 174.900 0.143 0.000 0.977 128 G CA 0.175 45.351 45.100 0.126 0.000 0.641 128 G HN 0.539 nan 8.290 nan 0.000 0.533 129 L N 2.310 123.634 121.223 0.168 0.000 2.436 129 L HA 0.305 4.645 4.340 -0.000 0.000 0.244 129 L C 2.202 179.160 176.870 0.146 0.000 1.396 129 L CA 0.342 55.279 54.840 0.162 0.000 1.217 129 L CB -0.384 41.781 42.059 0.176 0.000 1.420 129 L HN 0.281 nan 8.230 nan 0.000 0.434 130 G N -0.277 108.621 108.800 0.163 0.000 2.440 130 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 130 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 130 G C 1.078 176.043 174.900 0.109 0.000 1.154 130 G CA 0.283 45.472 45.100 0.148 0.000 0.767 130 G HN 0.638 nan 8.290 nan 0.000 0.552 131 H N -0.650 118.451 119.070 0.052 0.000 2.591 131 H HA 0.271 4.827 4.556 -0.000 0.000 0.302 131 H C -0.545 174.810 175.328 0.046 0.000 1.163 131 H CA -0.600 55.477 56.048 0.048 0.000 1.049 131 H CB 0.436 30.207 29.762 0.015 0.000 1.543 131 H HN 0.109 nan 8.280 nan 0.000 0.523 132 L N 1.788 123.098 121.223 0.144 0.000 2.282 132 L HA 0.107 4.446 4.340 -0.000 0.000 0.287 132 L C 0.927 177.903 176.870 0.177 0.000 1.075 132 L CA -0.237 54.673 54.840 0.117 0.000 0.839 132 L CB 0.369 42.470 42.059 0.070 0.000 1.219 132 L HN 0.191 nan 8.230 nan 0.000 0.434 133 H N 1.589 120.696 119.070 0.063 0.000 2.270 133 H HA 0.099 4.655 4.556 -0.000 0.000 0.299 133 H C 0.105 175.491 175.328 0.097 0.000 1.077 133 H CA 1.183 57.275 56.048 0.074 0.000 1.294 133 H CB 0.153 29.985 29.762 0.116 0.000 1.371 133 H HN 0.500 nan 8.280 nan 0.000 0.491 134 T N 0.970 115.684 114.554 0.268 0.000 2.848 134 T HA 0.484 4.834 4.350 -0.000 0.000 0.285 134 T C -1.088 173.719 174.700 0.178 0.000 0.995 134 T CA -0.608 61.645 62.100 0.255 0.000 0.970 134 T CB 1.862 70.910 68.868 0.300 0.000 0.976 134 T HN 0.054 nan 8.240 nan 0.000 0.441 135 L N 3.194 124.504 121.223 0.145 0.000 2.438 135 L HA 0.485 4.825 4.340 -0.000 0.000 0.270 135 L C -1.212 175.793 176.870 0.224 0.000 0.972 135 L CA -0.372 54.541 54.840 0.121 0.000 0.831 135 L CB 1.564 43.587 42.059 -0.060 0.000 1.273 135 L HN 0.700 nan 8.230 nan 0.000 0.405 136 H N 6.528 125.680 119.070 0.136 0.000 2.541 136 H HA 0.433 4.989 4.556 -0.000 0.000 0.316 136 H C -0.591 174.817 175.328 0.133 0.000 1.043 136 H CA -0.276 55.864 56.048 0.154 0.000 1.232 136 H CB 1.642 31.400 29.762 -0.007 0.000 1.406 136 H HN 0.607 nan 8.280 nan 0.000 0.469 137 L N 3.856 125.206 121.223 0.211 0.000 3.218 137 L HA 0.079 4.419 4.340 -0.000 0.000 0.279 137 L C 0.092 177.037 176.870 0.125 0.000 1.287 137 L CA -0.479 54.479 54.840 0.198 0.000 1.024 137 L CB 0.268 42.472 42.059 0.242 0.000 1.409 137 L HN 0.554 nan 8.230 nan 0.000 0.580 138 D N 2.368 122.805 120.400 0.061 0.000 2.571 138 D HA -0.083 4.557 4.640 -0.000 0.000 0.231 138 D C 0.456 176.769 176.300 0.022 0.000 1.133 138 D CA -0.163 53.824 54.000 -0.022 0.000 0.862 138 D CB 0.358 41.075 40.800 -0.139 0.000 1.179 138 D HN 0.335 nan 8.370 nan 0.000 0.474 139 R N 0.369 120.868 120.500 -0.002 0.000 3.059 139 R HA -0.187 4.153 4.340 -0.000 0.000 0.251 139 R C -0.655 175.675 176.300 0.050 0.000 0.886 139 R CA 0.116 56.225 56.100 0.015 0.000 0.634 139 R CB -2.980 27.322 30.300 0.004 0.000 1.282 139 R HN 0.533 nan 8.270 nan 0.000 0.487 140 C N -0.063 119.275 119.300 0.064 0.000 3.336 140 C HA 0.319 4.779 4.460 -0.000 0.000 0.291 140 C C 1.723 176.755 174.990 0.070 0.000 1.363 140 C CA 0.391 59.459 59.018 0.083 0.000 1.737 140 C CB 0.140 27.949 27.740 0.114 0.000 2.274 140 C HN 1.084 nan 8.230 nan 0.000 0.663 141 G N 1.983 110.816 108.800 0.054 0.000 2.305 141 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.287 141 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.287 141 G C -0.071 174.861 174.900 0.054 0.000 1.036 141 G CA -0.076 45.053 45.100 0.048 0.000 0.887 141 G HN 0.599 nan 8.290 nan 0.000 0.505 142 L N -0.508 120.753 121.223 0.064 0.000 2.410 142 L HA 0.221 4.561 4.340 -0.000 0.000 0.273 142 L C 1.627 178.530 176.870 0.054 0.000 1.144 142 L CA -0.224 54.657 54.840 0.069 0.000 0.863 142 L CB 1.000 43.115 42.059 0.095 0.000 1.140 142 L HN 0.277 nan 8.230 nan 0.000 0.463 143 Q N 1.873 121.700 119.800 0.045 0.000 2.084 143 Q HA -0.016 4.323 4.340 -0.000 0.000 0.194 143 Q C 0.061 176.079 176.000 0.031 0.000 0.969 143 Q CA 0.936 56.760 55.803 0.035 0.000 0.829 143 Q CB 0.324 29.080 28.738 0.029 0.000 0.904 143 Q HN 0.711 nan 8.270 nan 0.000 0.464 144 E N -0.044 120.170 120.200 0.024 0.000 2.250 144 E HA 0.412 4.762 4.350 -0.000 0.000 0.265 144 E C -0.783 175.822 176.600 0.008 0.000 1.033 144 E CA -0.473 55.933 56.400 0.010 0.000 0.888 144 E CB 1.150 30.848 29.700 -0.003 0.000 1.151 144 E HN 0.049 nan 8.360 nan 0.000 0.412 145 L N 2.366 123.580 121.223 -0.015 0.000 2.506 145 L HA 0.328 4.668 4.340 -0.000 0.000 0.247 145 L C 0.429 177.236 176.870 -0.105 0.000 1.141 145 L CA -0.691 54.117 54.840 -0.053 0.000 0.973 145 L CB 0.797 42.834 42.059 -0.036 0.000 1.319 145 L HN 0.803 nan 8.230 nan 0.000 0.455 146 G N 2.956 111.695 108.800 -0.101 0.000 2.568 146 G HA2 0.041 4.001 3.960 -0.000 0.000 0.231 146 G HA3 0.041 4.001 3.960 -0.000 0.000 0.231 146 G C -2.299 172.529 174.900 -0.119 0.000 1.261 146 G CA -0.598 44.445 45.100 -0.094 0.000 0.855 146 G HN 0.313 nan 8.290 nan 0.000 0.576 147 P HA 0.131 nan 4.420 nan 0.000 0.262 147 P C 0.772 178.023 177.300 -0.081 0.000 1.199 147 P CA 1.230 64.282 63.100 -0.080 0.000 0.763 147 P CB 0.486 32.153 31.700 -0.054 0.000 0.790 148 G N 2.992 111.740 108.800 -0.087 0.000 2.350 148 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.298 148 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.298 148 G C 0.406 175.263 174.900 -0.072 0.000 1.037 148 G CA 0.229 45.294 45.100 -0.057 0.000 1.074 148 G HN 0.581 nan 8.290 nan 0.000 0.511 149 L N -0.879 120.226 121.223 -0.196 0.000 2.127 149 L HA 0.453 4.793 4.340 -0.000 0.000 0.203 149 L C 1.699 178.471 176.870 -0.163 0.000 1.080 149 L CA 1.384 56.075 54.840 -0.248 0.000 0.768 149 L CB -0.145 41.628 42.059 -0.476 0.000 0.924 149 L HN 0.209 nan 8.230 nan 0.000 0.444 150 F N 1.472 121.493 119.950 0.118 0.000 2.954 150 F HA 0.380 4.906 4.527 -0.000 0.000 0.300 150 F C 0.840 176.687 175.800 0.078 0.000 1.206 150 F CA -0.521 57.533 58.000 0.090 0.000 1.345 150 F CB -0.993 38.051 39.000 0.075 0.000 1.206 150 F HN -0.075 nan 8.300 nan 0.000 0.537 151 R N 0.769 121.372 120.500 0.172 0.000 2.357 151 R HA 0.429 4.769 4.340 -0.000 0.000 0.296 151 R C 1.108 177.492 176.300 0.141 0.000 1.052 151 R CA 0.734 56.913 56.100 0.131 0.000 0.988 151 R CB 0.879 31.226 30.300 0.078 0.000 1.025 151 R HN 0.659 nan 8.270 nan 0.000 0.469 152 G N 3.449 112.320 108.800 0.118 0.000 2.179 152 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 152 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 152 G C 0.344 175.304 174.900 0.101 0.000 0.977 152 G CA 0.195 45.355 45.100 0.100 0.000 0.641 152 G HN 0.576 nan 8.290 nan 0.000 0.533 153 L N 1.070 122.364 121.223 0.118 0.000 2.821 153 L HA 0.426 4.766 4.340 -0.000 0.000 0.239 153 L C 2.467 179.369 176.870 0.053 0.000 1.391 153 L CA 0.192 55.087 54.840 0.091 0.000 1.231 153 L CB -0.521 41.597 42.059 0.098 0.000 1.598 153 L HN 0.388 nan 8.230 nan 0.000 0.428 154 A N 1.391 124.235 122.820 0.041 0.000 1.900 154 A HA -0.350 3.970 4.320 -0.000 0.000 0.225 154 A C 2.025 179.606 177.584 -0.005 0.000 1.414 154 A CA 2.437 54.483 52.037 0.015 0.000 0.702 154 A CB -0.467 18.529 19.000 -0.006 0.000 0.845 154 A HN 0.579 nan 8.150 nan 0.000 0.478 155 A N -1.877 120.936 122.820 -0.013 0.000 2.532 155 A HA 0.552 4.872 4.320 -0.000 0.000 0.273 155 A C 0.393 177.966 177.584 -0.020 0.000 1.342 155 A CA -0.370 51.652 52.037 -0.025 0.000 0.929 155 A CB -0.487 18.500 19.000 -0.022 0.000 1.051 155 A HN 0.485 nan 8.150 nan 0.000 0.521 156 L N -0.088 121.120 121.223 -0.026 0.000 2.456 156 L HA 0.137 4.476 4.340 -0.000 0.000 0.272 156 L C 1.082 177.872 176.870 -0.133 0.000 1.189 156 L CA 0.885 55.695 54.840 -0.050 0.000 0.846 156 L CB 0.748 42.768 42.059 -0.064 0.000 1.111 156 L HN 0.568 nan 8.230 nan 0.000 0.475 157 Q N 2.900 122.592 119.800 -0.180 0.000 2.580 157 Q HA 0.165 4.505 4.340 -0.000 0.000 0.239 157 Q C -0.855 174.853 176.000 -0.488 0.000 0.873 157 Q CA 0.228 55.801 55.803 -0.384 0.000 0.951 157 Q CB 0.546 28.963 28.738 -0.535 0.000 1.172 157 Q HN 0.540 nan 8.270 nan 0.000 0.616 158 Y N 1.154 121.352 120.300 -0.170 0.000 2.328 158 Y HA 0.489 5.039 4.550 -0.000 0.000 0.336 158 Y C -0.906 174.736 175.900 -0.430 0.000 0.960 158 Y CA -1.067 56.843 58.100 -0.317 0.000 1.134 158 Y CB 1.695 39.965 38.460 -0.316 0.000 1.166 158 Y HN 0.025 nan 8.280 nan 0.000 0.464 159 L N 4.922 125.925 121.223 -0.366 0.000 2.376 159 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 159 L C -2.051 174.622 176.870 -0.329 0.000 0.987 159 L CA -1.017 53.617 54.840 -0.344 0.000 0.828 159 L CB 0.575 42.416 42.059 -0.364 0.000 1.249 159 L HN 0.417 nan 8.230 nan 0.000 0.409 160 Y N 6.151 126.419 120.300 -0.054 0.000 2.402 160 Y HA 0.466 5.016 4.550 -0.000 0.000 0.332 160 Y C 0.473 176.339 175.900 -0.056 0.000 0.960 160 Y CA -0.591 57.444 58.100 -0.108 0.000 1.228 160 Y CB 1.339 39.520 38.460 -0.464 0.000 1.120 160 Y HN 0.538 nan 8.280 nan 0.000 0.491 161 L N 2.604 123.907 121.223 0.134 0.000 2.906 161 L HA 0.126 4.466 4.340 -0.000 0.000 0.255 161 L C 0.653 177.533 176.870 0.017 0.000 1.166 161 L CA -0.273 54.633 54.840 0.110 0.000 0.977 161 L CB 0.182 42.343 42.059 0.170 0.000 1.313 161 L HN 0.550 nan 8.230 nan 0.000 0.549 162 Q N 0.356 120.101 119.800 -0.092 0.000 2.395 162 Q HA -0.073 4.267 4.340 -0.000 0.000 0.271 162 Q C -0.387 175.484 176.000 -0.216 0.000 1.026 162 Q CA 0.610 56.214 55.803 -0.332 0.000 0.900 162 Q CB 1.072 29.284 28.738 -0.877 0.000 1.266 162 Q HN 0.180 nan 8.270 nan 0.000 0.430 163 D N 0.152 120.434 120.400 -0.197 0.000 3.044 163 D HA -0.129 4.511 4.640 -0.000 0.000 0.206 163 D C -0.561 175.713 176.300 -0.043 0.000 1.053 163 D CA 1.017 54.955 54.000 -0.103 0.000 0.990 163 D CB -0.910 39.840 40.800 -0.084 0.000 1.078 163 D HN 0.742 nan 8.370 nan 0.000 0.433 164 N N -0.310 118.374 118.700 -0.027 0.000 2.531 164 N HA 0.270 5.010 4.740 -0.000 0.000 0.301 164 N C 0.385 175.899 175.510 0.006 0.000 1.310 164 N CA -0.446 52.610 53.050 0.010 0.000 0.949 164 N CB 0.249 38.761 38.487 0.041 0.000 1.111 164 N HN -0.036 nan 8.380 nan 0.000 0.565 165 N N 0.495 119.208 118.700 0.023 0.000 2.338 165 N HA 0.245 4.985 4.740 -0.000 0.000 0.251 165 N C -0.597 174.929 175.510 0.027 0.000 1.199 165 N CA -0.054 53.008 53.050 0.020 0.000 0.879 165 N CB 0.403 38.907 38.487 0.028 0.000 1.159 165 N HN 0.338 nan 8.380 nan 0.000 0.514 166 L N 1.690 122.932 121.223 0.032 0.000 2.584 166 L HA -0.040 4.300 4.340 -0.000 0.000 0.272 166 L C 1.369 178.258 176.870 0.032 0.000 1.195 166 L CA 0.546 55.411 54.840 0.042 0.000 0.920 166 L CB 0.385 42.483 42.059 0.065 0.000 1.173 166 L HN 0.263 nan 8.230 nan 0.000 0.489 167 Q N 2.600 122.419 119.800 0.032 0.000 2.112 167 Q HA 0.568 4.908 4.340 -0.000 0.000 0.222 167 Q C -0.379 175.637 176.000 0.027 0.000 0.798 167 Q CA -0.355 55.467 55.803 0.033 0.000 1.060 167 Q CB 1.163 29.925 28.738 0.040 0.000 1.184 167 Q HN 0.605 nan 8.270 nan 0.000 0.475 168 A N 0.918 123.750 122.820 0.021 0.000 2.609 168 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 168 A C -1.892 175.694 177.584 0.002 0.000 1.096 168 A CA -0.729 51.313 52.037 0.009 0.000 0.684 168 A CB 1.482 20.482 19.000 -0.000 0.000 1.282 168 A HN 0.253 nan 8.150 nan 0.000 0.412 169 L N 1.725 122.935 121.223 -0.022 0.000 2.372 169 L HA 0.495 4.835 4.340 -0.000 0.000 0.274 169 L C -2.416 174.404 176.870 -0.085 0.000 0.988 169 L CA -1.714 53.093 54.840 -0.055 0.000 0.833 169 L CB 2.380 44.387 42.059 -0.087 0.000 1.236 169 L HN 0.487 nan 8.230 nan 0.000 0.410 170 P HA 0.177 nan 4.420 nan 0.000 0.274 170 P C -1.164 176.072 177.300 -0.107 0.000 1.237 170 P CA -0.593 62.450 63.100 -0.094 0.000 0.793 170 P CB 0.551 32.190 31.700 -0.102 0.000 0.977 171 D N 1.228 121.588 120.400 -0.066 0.000 2.423 171 D HA 0.005 4.645 4.640 -0.000 0.000 0.238 171 D C 0.662 176.931 176.300 -0.051 0.000 1.142 171 D CA 0.572 54.552 54.000 -0.033 0.000 0.884 171 D CB -0.342 40.460 40.800 0.004 0.000 1.199 171 D HN 0.328 nan 8.370 nan 0.000 0.438 172 N N 0.515 119.208 118.700 -0.012 0.000 2.714 172 N HA -0.186 4.553 4.740 -0.000 0.000 0.250 172 N C 0.553 176.033 175.510 -0.049 0.000 1.117 172 N CA 0.934 53.983 53.050 -0.003 0.000 0.719 172 N CB -1.435 37.040 38.487 -0.020 0.000 1.081 172 N HN 0.420 nan 8.380 nan 0.000 0.557 173 T N -1.251 113.203 114.554 -0.165 0.000 2.857 173 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 173 T C 1.107 175.602 174.700 -0.342 0.000 1.048 173 T CA 1.061 62.946 62.100 -0.360 0.000 1.139 173 T CB -0.169 68.318 68.868 -0.635 0.000 0.874 173 T HN 0.380 nan 8.240 nan 0.000 0.455 174 F N 0.485 120.536 119.950 0.168 0.000 2.772 174 F HA 0.506 5.033 4.527 -0.000 0.000 0.302 174 F C 1.675 177.535 175.800 0.101 0.000 1.136 174 F CA -1.212 56.874 58.000 0.144 0.000 1.322 174 F CB -0.238 38.800 39.000 0.063 0.000 0.967 174 F HN -0.122 nan 8.300 nan 0.000 0.513 175 R N 1.119 121.736 120.500 0.195 0.000 2.103 175 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 175 R C 0.810 177.199 176.300 0.147 0.000 1.142 175 R CA 2.289 58.478 56.100 0.149 0.000 0.960 175 R CB -0.204 30.150 30.300 0.091 0.000 0.858 175 R HN 0.224 nan 8.270 nan 0.000 0.439 176 D N -0.199 120.287 120.400 0.143 0.000 2.363 176 D HA 0.018 4.658 4.640 -0.000 0.000 0.226 176 D C -0.125 176.242 176.300 0.111 0.000 1.020 176 D CA 0.452 54.523 54.000 0.119 0.000 0.892 176 D CB 0.223 41.089 40.800 0.111 0.000 0.900 176 D HN 0.226 nan 8.370 nan 0.000 0.531 177 L N 0.546 121.844 121.223 0.125 0.000 2.536 177 L HA 0.297 4.637 4.340 -0.000 0.000 0.242 177 L C 1.879 178.776 176.870 0.044 0.000 1.280 177 L CA -0.618 54.264 54.840 0.071 0.000 1.221 177 L CB 0.181 42.274 42.059 0.056 0.000 1.449 177 L HN 0.042 nan 8.230 nan 0.000 0.405 178 G N 1.483 110.313 108.800 0.051 0.000 2.553 178 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 178 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 178 G C 1.176 176.076 174.900 -0.001 0.000 1.195 178 G CA 0.684 45.813 45.100 0.049 0.000 0.779 178 G HN 0.550 nan 8.290 nan 0.000 0.577 179 N N 0.084 118.759 118.700 -0.041 0.000 2.336 179 N HA 0.091 4.831 4.740 -0.000 0.000 0.189 179 N C 0.305 175.731 175.510 -0.140 0.000 1.113 179 N CA -0.210 52.790 53.050 -0.084 0.000 0.858 179 N CB 0.342 38.775 38.487 -0.091 0.000 0.970 179 N HN 0.223 nan 8.380 nan 0.000 0.471 180 L N 2.141 123.278 121.223 -0.143 0.000 2.562 180 L HA -0.010 4.330 4.340 -0.000 0.000 0.271 180 L C 1.649 178.375 176.870 -0.239 0.000 1.167 180 L CA 0.438 55.150 54.840 -0.212 0.000 0.917 180 L CB 0.548 42.478 42.059 -0.216 0.000 1.187 180 L HN 0.155 nan 8.230 nan 0.000 0.482 181 T N 0.386 114.769 114.554 -0.285 0.000 2.980 181 T HA 0.113 4.463 4.350 -0.000 0.000 0.239 181 T C 0.543 175.033 174.700 -0.350 0.000 1.011 181 T CA 0.084 62.014 62.100 -0.283 0.000 1.171 181 T CB -0.289 68.442 68.868 -0.228 0.000 0.873 181 T HN 0.499 nan 8.240 nan 0.000 0.431 182 H N 1.386 120.218 119.070 -0.397 0.000 2.604 182 H HA 0.662 5.218 4.556 -0.000 0.000 0.306 182 H C -0.801 174.275 175.328 -0.420 0.000 1.075 182 H CA -0.980 54.866 56.048 -0.338 0.000 1.357 182 H CB 0.993 30.794 29.762 0.065 0.000 1.426 182 H HN 0.224 nan 8.280 nan 0.000 0.470 183 L N 4.444 125.369 121.223 -0.497 0.000 2.333 183 L HA 0.488 4.828 4.340 -0.000 0.000 0.280 183 L C -1.723 174.825 176.870 -0.536 0.000 1.004 183 L CA -0.484 54.076 54.840 -0.467 0.000 0.820 183 L CB 0.423 42.172 42.059 -0.518 0.000 1.247 183 L HN 0.434 nan 8.230 nan 0.000 0.416 184 F N 6.097 125.966 119.950 -0.136 0.000 2.445 184 F HA 0.475 5.002 4.527 -0.000 0.000 0.348 184 F C 0.402 176.199 175.800 -0.005 0.000 1.125 184 F CA -0.315 57.703 58.000 0.031 0.000 0.983 184 F CB 1.574 40.679 39.000 0.176 0.000 1.198 184 F HN 0.351 nan 8.300 nan 0.000 0.436 185 L N 3.779 125.097 121.223 0.158 0.000 3.122 185 L HA 0.147 4.487 4.340 -0.000 0.000 0.274 185 L C 0.425 177.282 176.870 -0.021 0.000 1.222 185 L CA -0.292 54.590 54.840 0.070 0.000 1.028 185 L CB -0.178 41.951 42.059 0.117 0.000 1.386 185 L HN 0.581 nan 8.230 nan 0.000 0.578 186 H N -0.938 118.073 119.070 -0.099 0.000 2.607 186 H HA 0.319 4.874 4.556 -0.000 0.000 0.367 186 H C 0.704 175.897 175.328 -0.224 0.000 1.181 186 H CA 0.189 56.031 56.048 -0.345 0.000 1.402 186 H CB 0.908 30.099 29.762 -0.951 0.000 1.474 186 H HN 0.160 nan 8.280 nan 0.000 0.596 187 G N 2.063 110.773 108.800 -0.151 0.000 2.256 187 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.272 187 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.272 187 G C -0.303 174.522 174.900 -0.124 0.000 1.076 187 G CA 0.207 45.236 45.100 -0.118 0.000 0.882 187 G HN 0.837 nan 8.290 nan 0.000 0.497 188 N N -1.164 117.459 118.700 -0.129 0.000 2.992 188 N HA 0.570 5.310 4.740 -0.000 0.000 0.338 188 N C 0.768 176.167 175.510 -0.185 0.000 1.376 188 N CA -0.878 52.108 53.050 -0.107 0.000 0.778 188 N CB 0.818 39.278 38.487 -0.045 0.000 1.232 188 N HN 0.145 nan 8.380 nan 0.000 0.581 189 R N 0.176 120.605 120.500 -0.118 0.000 2.629 189 R HA 0.418 4.758 4.340 -0.000 0.000 0.408 189 R C -0.298 176.002 176.300 -0.000 0.000 1.057 189 R CA -0.303 55.724 56.100 -0.123 0.000 1.119 189 R CB 0.063 30.364 30.300 0.001 0.000 1.403 189 R HN 0.468 nan 8.270 nan 0.000 0.576 190 I N 2.547 123.114 120.570 -0.005 0.000 2.919 190 I HA -0.095 4.075 4.170 -0.000 0.000 0.303 190 I C -1.498 174.648 176.117 0.049 0.000 1.221 190 I CA -0.602 60.716 61.300 0.030 0.000 1.444 190 I CB 0.636 38.661 38.000 0.042 0.000 1.331 190 I HN -0.012 nan 8.210 nan 0.000 0.572 191 P HA 0.070 nan 4.420 nan 0.000 0.249 191 P C -0.109 177.209 177.300 0.030 0.000 1.177 191 P CA 0.191 63.320 63.100 0.048 0.000 0.879 191 P CB 0.684 32.408 31.700 0.039 0.000 1.083 192 S N -1.207 114.508 115.700 0.025 0.000 2.625 192 S HA 0.567 5.037 4.470 -0.000 0.000 0.271 192 S C -1.740 172.870 174.600 0.016 0.000 1.161 192 S CA -0.670 57.540 58.200 0.017 0.000 0.820 192 S CB 1.308 64.513 63.200 0.009 0.000 1.137 192 S HN -0.248 nan 8.310 nan 0.000 0.470 193 V N 3.407 123.328 119.914 0.012 0.000 2.407 193 V HA 0.584 4.703 4.120 -0.000 0.000 0.291 193 V C -2.313 173.774 176.094 -0.013 0.000 1.018 193 V CA -1.652 60.639 62.300 -0.015 0.000 0.842 193 V CB 1.393 33.237 31.823 0.035 0.000 0.996 193 V HN 0.824 nan 8.190 nan 0.000 0.426 194 P HA 0.238 nan 4.420 nan 0.000 0.279 194 P C 0.807 177.970 177.300 -0.228 0.000 1.252 194 P CA -0.282 62.782 63.100 -0.060 0.000 0.811 194 P CB 1.595 33.264 31.700 -0.053 0.000 1.035 195 E N 1.022 120.855 120.200 -0.612 0.000 2.095 195 E HA -0.266 4.084 4.350 -0.000 0.000 0.212 195 E C 0.802 177.064 176.600 -0.564 0.000 1.044 195 E CA 1.637 57.426 56.400 -1.019 0.000 0.857 195 E CB -0.178 28.732 29.700 -1.316 0.000 0.764 195 E HN 0.515 nan 8.360 nan 0.000 0.462 196 H N -1.420 117.528 119.070 -0.202 0.000 2.505 196 H HA 0.290 4.846 4.556 -0.000 0.000 0.289 196 H C 1.450 176.722 175.328 -0.094 0.000 1.052 196 H CA 0.345 56.331 56.048 -0.103 0.000 1.156 196 H CB 0.571 30.285 29.762 -0.081 0.000 1.507 196 H HN 0.256 nan 8.280 nan 0.000 0.548 197 A N 1.007 123.770 122.820 -0.096 0.000 1.873 197 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 197 A C 1.352 178.799 177.584 -0.228 0.000 1.193 197 A CA 1.428 53.317 52.037 -0.246 0.000 0.629 197 A CB -0.698 18.027 19.000 -0.457 0.000 0.826 197 A HN 0.203 nan 8.150 nan 0.000 0.447 198 F N 0.034 120.080 119.950 0.160 0.000 2.732 198 F HA 0.226 4.753 4.527 -0.000 0.000 0.303 198 F C 0.915 176.782 175.800 0.111 0.000 1.110 198 F CA -0.460 57.647 58.000 0.177 0.000 1.355 198 F CB -0.013 39.078 39.000 0.152 0.000 1.081 198 F HN -0.047 nan 8.300 nan 0.000 0.565 199 R N 0.594 121.221 120.500 0.212 0.000 2.583 199 R HA 0.239 4.579 4.340 -0.000 0.000 0.274 199 R C 1.390 177.754 176.300 0.106 0.000 0.998 199 R CA 0.939 57.117 56.100 0.129 0.000 1.081 199 R CB -0.413 29.977 30.300 0.150 0.000 0.940 199 R HN 0.511 nan 8.270 nan 0.000 0.413 200 G N 1.577 110.357 108.800 -0.034 0.000 2.259 200 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 200 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 200 G C 0.312 175.196 174.900 -0.026 0.000 1.001 200 G CA -0.183 44.917 45.100 0.000 0.000 0.627 200 G HN 0.468 nan 8.290 nan 0.000 0.501 201 L N 2.784 123.970 121.223 -0.062 0.000 2.672 201 L HA 0.316 4.656 4.340 -0.000 0.000 0.238 201 L C 1.802 178.617 176.870 -0.091 0.000 1.392 201 L CA -0.620 54.183 54.840 -0.062 0.000 1.238 201 L CB -0.601 41.401 42.059 -0.094 0.000 1.548 201 L HN 0.182 nan 8.230 nan 0.000 0.423 202 H N 0.694 119.756 119.070 -0.014 0.000 2.457 202 H HA -0.092 4.463 4.556 -0.000 0.000 0.297 202 H C 1.254 176.553 175.328 -0.048 0.000 1.092 202 H CA 1.501 57.538 56.048 -0.019 0.000 1.309 202 H CB 0.342 30.100 29.762 -0.007 0.000 1.382 202 H HN 0.578 nan 8.280 nan 0.000 0.535 203 S N 0.112 115.829 115.700 0.028 0.000 2.327 203 S HA 0.290 4.760 4.470 -0.000 0.000 0.203 203 S C -0.362 174.169 174.600 -0.114 0.000 1.326 203 S CA -0.693 57.483 58.200 -0.040 0.000 1.248 203 S CB -0.130 63.050 63.200 -0.034 0.000 1.199 203 S HN 0.005 nan 8.310 nan 0.000 0.422 204 L N 1.108 122.240 121.223 -0.152 0.000 2.421 204 L HA 0.656 4.996 4.340 -0.000 0.000 0.263 204 L C 0.659 177.379 176.870 -0.251 0.000 1.122 204 L CA 0.463 55.162 54.840 -0.234 0.000 0.804 204 L CB 1.684 43.573 42.059 -0.284 0.000 1.150 204 L HN 0.448 nan 8.230 nan 0.000 0.457 205 D N -0.723 119.477 120.400 -0.332 0.000 2.618 205 D HA 0.240 4.880 4.640 -0.000 0.000 0.278 205 D C -0.331 175.726 176.300 -0.406 0.000 1.203 205 D CA -0.016 53.782 54.000 -0.337 0.000 1.073 205 D CB 0.620 41.206 40.800 -0.357 0.000 1.632 205 D HN 0.361 nan 8.370 nan 0.000 0.473 206 R N 0.627 120.783 120.500 -0.573 0.000 2.360 206 R HA 0.536 4.876 4.340 -0.000 0.000 0.318 206 R C -1.593 174.347 176.300 -0.600 0.000 0.950 206 R CA -0.679 55.078 56.100 -0.571 0.000 0.837 206 R CB 1.849 31.755 30.300 -0.658 0.000 1.165 206 R HN 0.049 nan 8.270 nan 0.000 0.458 207 L N 5.114 126.033 121.223 -0.508 0.000 2.342 207 L HA 0.525 4.865 4.340 -0.000 0.000 0.276 207 L C -1.809 174.847 176.870 -0.357 0.000 0.997 207 L CA -0.468 54.070 54.840 -0.503 0.000 0.838 207 L CB 1.287 43.014 42.059 -0.554 0.000 1.224 207 L HN 0.526 nan 8.230 nan 0.000 0.416 208 L N 6.435 127.477 121.223 -0.302 0.000 2.298 208 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 208 L C 0.247 177.184 176.870 0.112 0.000 1.013 208 L CA 0.026 54.869 54.840 0.005 0.000 0.824 208 L CB 1.654 43.776 42.059 0.105 0.000 1.221 208 L HN 0.647 nan 8.230 nan 0.000 0.418 209 L N 2.853 124.174 121.223 0.163 0.000 3.184 209 L HA 0.210 4.550 4.340 -0.000 0.000 0.283 209 L C 0.588 177.484 176.870 0.042 0.000 1.218 209 L CA -0.351 54.551 54.840 0.102 0.000 1.028 209 L CB -0.130 42.016 42.059 0.144 0.000 1.400 209 L HN 0.646 nan 8.230 nan 0.000 0.591 210 H N -0.482 118.527 119.070 -0.101 0.000 2.730 210 H HA 0.109 4.664 4.556 -0.000 0.000 0.376 210 H C -0.365 174.820 175.328 -0.239 0.000 1.299 210 H CA -0.223 55.592 56.048 -0.388 0.000 1.447 210 H CB 0.236 29.297 29.762 -1.168 0.000 1.493 210 H HN 0.129 nan 8.280 nan 0.000 0.619 211 Q N 0.085 119.739 119.800 -0.242 0.000 2.452 211 Q HA -0.189 4.151 4.340 -0.000 0.000 0.318 211 Q C -0.687 175.224 176.000 -0.148 0.000 1.386 211 Q CA 0.656 56.376 55.803 -0.139 0.000 0.872 211 Q CB -1.165 27.517 28.738 -0.093 0.000 1.151 211 Q HN 0.713 nan 8.270 nan 0.000 0.417 212 N N -1.038 117.586 118.700 -0.126 0.000 3.038 212 N HA 0.329 5.069 4.740 -0.000 0.000 0.307 212 N C -0.279 175.157 175.510 -0.123 0.000 1.441 212 N CA -0.770 52.179 53.050 -0.169 0.000 0.772 212 N CB 0.930 39.372 38.487 -0.076 0.000 1.651 212 N HN 0.172 nan 8.380 nan 0.000 0.593 213 H N -0.047 119.020 119.070 -0.005 0.000 2.507 213 H HA 0.231 4.787 4.556 -0.000 0.000 0.294 213 H C -0.125 175.192 175.328 -0.018 0.000 1.064 213 H CA -0.146 55.895 56.048 -0.012 0.000 1.138 213 H CB -0.120 29.638 29.762 -0.007 0.000 1.515 213 H HN 0.093 nan 8.280 nan 0.000 0.547 214 V N 1.565 121.519 119.914 0.067 0.000 2.509 214 V HA 0.026 4.146 4.120 -0.000 0.000 0.297 214 V C 1.230 177.323 176.094 -0.002 0.000 1.014 214 V CA 0.964 63.286 62.300 0.036 0.000 1.127 214 V CB 0.625 32.473 31.823 0.041 0.000 0.925 214 V HN 0.549 nan 8.190 nan 0.000 0.480 215 A N 5.727 128.543 122.820 -0.008 0.000 2.226 215 A HA 0.405 4.725 4.320 -0.000 0.000 0.207 215 A C 0.905 178.464 177.584 -0.041 0.000 1.293 215 A CA -0.101 51.911 52.037 -0.040 0.000 0.968 215 A CB 0.459 19.439 19.000 -0.033 0.000 1.044 215 A HN 0.661 nan 8.150 nan 0.000 0.493 216 R N -0.431 120.055 120.500 -0.023 0.000 2.575 216 R HA 0.586 4.926 4.340 -0.000 0.000 0.293 216 R C -1.677 174.609 176.300 -0.023 0.000 0.983 216 R CA -0.323 55.759 56.100 -0.030 0.000 0.887 216 R CB 2.616 32.895 30.300 -0.035 0.000 1.184 216 R HN 0.069 nan 8.270 nan 0.000 0.445 217 V N 3.056 122.944 119.914 -0.044 0.000 2.427 217 V HA 0.190 4.310 4.120 -0.000 0.000 0.286 217 V C 0.256 176.290 176.094 -0.100 0.000 1.034 217 V CA -0.776 61.476 62.300 -0.080 0.000 0.893 217 V CB 1.287 33.020 31.823 -0.150 0.000 0.982 217 V HN 0.673 nan 8.190 nan 0.000 0.452 218 H N 6.717 125.684 119.070 -0.171 0.000 2.886 218 H HA 0.100 4.656 4.556 -0.000 0.000 0.329 218 H C -1.698 173.485 175.328 -0.241 0.000 1.044 218 H CA -1.223 54.721 56.048 -0.174 0.000 1.456 218 H CB 1.911 31.584 29.762 -0.149 0.000 1.464 218 H HN 0.394 nan 8.280 nan 0.000 0.573 219 P HA -0.179 nan 4.420 nan 0.000 0.216 219 P C 0.556 177.739 177.300 -0.196 0.000 1.167 219 P CA 1.827 64.759 63.100 -0.281 0.000 0.914 219 P CB 0.024 31.452 31.700 -0.453 0.000 0.793 220 H N -1.753 117.364 119.070 0.078 0.000 2.556 220 H HA 0.270 4.826 4.556 -0.000 0.000 0.268 220 H C 1.637 176.934 175.328 -0.051 0.000 0.996 220 H CA 0.284 56.339 56.048 0.011 0.000 1.157 220 H CB -0.287 29.479 29.762 0.007 0.000 1.355 220 H HN 0.092 nan 8.280 nan 0.000 0.597 221 A N 0.249 123.048 122.820 -0.036 0.000 2.209 221 A HA -0.068 4.251 4.320 -0.000 0.000 0.212 221 A C 0.754 178.354 177.584 0.027 0.000 1.158 221 A CA 0.795 52.774 52.037 -0.096 0.000 0.742 221 A CB -0.331 18.573 19.000 -0.160 0.000 0.790 221 A HN 0.281 nan 8.150 nan 0.000 0.472 222 F N -1.052 118.944 119.950 0.076 0.000 2.678 222 F HA 0.232 4.758 4.527 -0.000 0.000 0.305 222 F C 2.467 178.273 175.800 0.010 0.000 1.090 222 F CA -0.266 57.753 58.000 0.032 0.000 1.272 222 F CB -0.943 38.039 39.000 -0.029 0.000 1.060 222 F HN 0.317 nan 8.300 nan 0.000 0.576 223 R N 0.441 121.046 120.500 0.175 0.000 2.179 223 R HA -0.237 4.103 4.340 -0.000 0.000 0.238 223 R C 1.493 177.829 176.300 0.061 0.000 1.119 223 R CA 2.394 58.556 56.100 0.104 0.000 0.915 223 R CB -1.780 28.561 30.300 0.067 0.000 0.870 223 R HN 0.176 nan 8.270 nan 0.000 0.432 224 D N 0.516 120.924 120.400 0.014 0.000 2.403 224 D HA 0.073 4.713 4.640 -0.000 0.000 0.260 224 D C -0.419 175.809 176.300 -0.120 0.000 1.243 224 D CA 0.460 54.388 54.000 -0.119 0.000 0.918 224 D CB -0.395 40.225 40.800 -0.299 0.000 0.939 224 D HN 0.454 nan 8.370 nan 0.000 0.507 225 L N -0.037 121.167 121.223 -0.033 0.000 2.599 225 L HA 0.307 4.647 4.340 -0.000 0.000 0.241 225 L C 1.758 178.600 176.870 -0.046 0.000 1.207 225 L CA -0.652 54.145 54.840 -0.072 0.000 0.987 225 L CB 1.363 43.344 42.059 -0.130 0.000 1.318 225 L HN -0.069 nan 8.230 nan 0.000 0.458 226 G N 0.902 109.691 108.800 -0.019 0.000 2.464 226 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 226 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 226 G C 1.369 176.255 174.900 -0.023 0.000 1.218 226 G CA 0.209 45.310 45.100 0.002 0.000 0.794 226 G HN 0.466 nan 8.290 nan 0.000 0.542 227 R N -0.326 120.150 120.500 -0.040 0.000 2.328 227 R HA 0.199 4.539 4.340 -0.000 0.000 0.206 227 R C 0.048 176.293 176.300 -0.090 0.000 0.990 227 R CA -0.538 55.529 56.100 -0.054 0.000 1.085 227 R CB -0.299 29.968 30.300 -0.055 0.000 0.998 227 R HN 0.234 nan 8.270 nan 0.000 0.484 228 L N 0.965 122.118 121.223 -0.118 0.000 2.534 228 L HA -0.022 4.318 4.340 -0.000 0.000 0.271 228 L C 0.889 177.695 176.870 -0.106 0.000 1.178 228 L CA 0.945 55.684 54.840 -0.168 0.000 0.907 228 L CB 0.534 42.442 42.059 -0.251 0.000 1.164 228 L HN 0.152 nan 8.230 nan 0.000 0.482 229 M N 2.172 121.709 119.600 -0.105 0.000 2.571 229 M HA 0.182 4.661 4.480 -0.000 0.000 0.259 229 M C -0.075 176.258 176.300 0.054 0.000 1.205 229 M CA 0.283 55.575 55.300 -0.014 0.000 1.138 229 M CB 0.274 32.867 32.600 -0.011 0.000 1.329 229 M HN 0.559 nan 8.290 nan 0.000 0.503 230 T N 1.706 116.236 114.554 -0.040 0.000 2.881 230 T HA 0.627 4.977 4.350 -0.000 0.000 0.290 230 T C -1.404 173.261 174.700 -0.059 0.000 1.000 230 T CA -0.514 61.599 62.100 0.022 0.000 0.978 230 T CB 2.676 71.478 68.868 -0.110 0.000 0.997 230 T HN -0.014 nan 8.240 nan 0.000 0.443 231 L N 3.324 124.620 121.223 0.123 0.000 2.476 231 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 231 L C -2.131 174.979 176.870 0.400 0.000 0.965 231 L CA -0.771 54.119 54.840 0.084 0.000 0.845 231 L CB 1.264 43.253 42.059 -0.116 0.000 1.259 231 L HN 0.642 nan 8.230 nan 0.000 0.403 232 Y N 6.281 126.607 120.300 0.043 0.000 2.555 232 Y HA 0.459 5.009 4.550 -0.000 0.000 0.326 232 Y C 0.311 176.302 175.900 0.152 0.000 0.984 232 Y CA -0.795 57.403 58.100 0.165 0.000 1.298 232 Y CB 1.488 40.008 38.460 0.099 0.000 1.094 232 Y HN 0.532 nan 8.280 nan 0.000 0.500 233 L N 3.906 125.307 121.223 0.297 0.000 2.818 233 L HA 0.206 4.546 4.340 -0.000 0.000 0.243 233 L C 0.210 177.203 176.870 0.205 0.000 1.185 233 L CA -0.294 54.678 54.840 0.219 0.000 0.988 233 L CB -0.245 41.959 42.059 0.240 0.000 1.292 233 L HN 0.381 nan 8.230 nan 0.000 0.519 234 F N -0.299 119.749 119.950 0.164 0.000 2.444 234 F HA 0.545 5.072 4.527 -0.000 0.000 0.331 234 F C 1.121 177.007 175.800 0.143 0.000 1.167 234 F CA -0.751 57.323 58.000 0.123 0.000 1.262 234 F CB 0.179 39.200 39.000 0.036 0.000 1.196 234 F HN -0.020 nan 8.300 nan 0.000 0.583 235 A N 1.904 124.883 122.820 0.264 0.000 2.519 235 A HA -0.220 4.100 4.320 -0.000 0.000 0.297 235 A C -0.312 177.296 177.584 0.041 0.000 1.472 235 A CA 0.880 53.000 52.037 0.138 0.000 0.739 235 A CB -2.512 16.592 19.000 0.174 0.000 1.096 235 A HN 0.896 nan 8.150 nan 0.000 0.414 236 N N -0.679 118.028 118.700 0.011 0.000 3.369 236 N HA 0.360 5.100 4.740 -0.000 0.000 0.362 236 N C 0.407 175.883 175.510 -0.057 0.000 1.523 236 N CA -0.712 52.331 53.050 -0.012 0.000 0.684 236 N CB 0.533 39.007 38.487 -0.022 0.000 1.796 236 N HN 0.319 nan 8.380 nan 0.000 0.641 237 N N 0.431 119.085 118.700 -0.077 0.000 2.234 237 N HA 0.282 5.022 4.740 -0.000 0.000 0.227 237 N C -0.696 174.688 175.510 -0.211 0.000 1.151 237 N CA -0.097 52.884 53.050 -0.115 0.000 0.865 237 N CB 0.072 38.529 38.487 -0.051 0.000 1.066 237 N HN 0.382 nan 8.380 nan 0.000 0.515 238 L N 1.567 122.594 121.223 -0.326 0.000 2.654 238 L HA -0.027 4.313 4.340 -0.000 0.000 0.271 238 L C 1.729 178.182 176.870 -0.696 0.000 1.169 238 L CA -0.075 54.473 54.840 -0.487 0.000 0.947 238 L CB 0.503 42.180 42.059 -0.637 0.000 1.232 238 L HN 0.171 nan 8.230 nan 0.000 0.486 239 S N 4.356 119.863 115.700 -0.323 0.000 2.404 239 S HA 0.115 4.585 4.470 -0.000 0.000 0.223 239 S C 0.501 175.188 174.600 0.145 0.000 1.040 239 S CA -0.051 58.065 58.200 -0.141 0.000 0.957 239 S CB 0.469 63.644 63.200 -0.043 0.000 0.826 239 S HN 0.636 nan 8.310 nan 0.000 0.491 240 M N 0.294 120.021 119.600 0.212 0.000 2.520 240 M HA 0.583 5.063 4.480 -0.000 0.000 0.280 240 M C -2.674 173.842 176.300 0.359 0.000 1.232 240 M CA -0.843 54.705 55.300 0.414 0.000 0.892 240 M CB 1.896 34.618 32.600 0.203 0.000 1.728 240 M HN 0.260 nan 8.290 nan 0.000 0.475 241 L N 6.042 127.467 121.223 0.336 0.000 2.345 241 L HA 0.638 4.978 4.340 -0.000 0.000 0.274 241 L C -2.204 174.684 176.870 0.029 0.000 0.999 241 L CA -0.990 53.954 54.840 0.172 0.000 0.849 241 L CB 1.622 43.792 42.059 0.185 0.000 1.220 241 L HN 0.534 nan 8.230 nan 0.000 0.422 242 P HA 0.056 nan 4.420 nan 0.000 0.270 242 P C 0.233 177.495 177.300 -0.064 0.000 1.227 242 P CA -0.018 63.055 63.100 -0.045 0.000 0.788 242 P CB 0.857 32.506 31.700 -0.086 0.000 0.926 243 A N 1.667 124.462 122.820 -0.041 0.000 1.858 243 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 243 A C 2.104 179.663 177.584 -0.041 0.000 1.190 243 A CA 1.801 53.825 52.037 -0.021 0.000 0.617 243 A CB -1.534 17.476 19.000 0.016 0.000 0.827 243 A HN 0.650 nan 8.150 nan 0.000 0.443 244 E N -0.412 119.758 120.200 -0.051 0.000 2.333 244 E HA -0.116 4.234 4.350 -0.000 0.000 0.200 244 E C 1.796 178.365 176.600 -0.051 0.000 1.010 244 E CA 0.903 57.281 56.400 -0.037 0.000 0.841 244 E CB -0.262 29.389 29.700 -0.081 0.000 0.757 244 E HN 0.481 nan 8.360 nan 0.000 0.508 245 V N 0.690 120.538 119.914 -0.110 0.000 2.221 245 V HA -0.274 3.846 4.120 -0.000 0.000 0.240 245 V C 2.192 178.244 176.094 -0.070 0.000 1.041 245 V CA 1.571 63.791 62.300 -0.133 0.000 0.991 245 V CB -0.538 31.170 31.823 -0.190 0.000 0.634 245 V HN 0.313 nan 8.190 nan 0.000 0.450 246 L N 0.257 121.343 121.223 -0.228 0.000 2.353 246 L HA -0.143 4.197 4.340 -0.000 0.000 0.220 246 L C 2.342 179.131 176.870 -0.135 0.000 1.133 246 L CA 0.510 55.127 54.840 -0.372 0.000 0.798 246 L CB -0.714 40.585 42.059 -1.267 0.000 0.922 246 L HN 0.272 nan 8.230 nan 0.000 0.445 247 V N 0.421 120.339 119.914 0.006 0.000 2.222 247 V HA -0.245 3.874 4.120 -0.000 0.000 0.252 247 V C -0.245 175.947 176.094 0.164 0.000 1.060 247 V CA 2.120 64.525 62.300 0.174 0.000 1.027 247 V CB -2.075 29.831 31.823 0.139 0.000 0.644 247 V HN 0.423 nan 8.190 nan 0.000 0.448 248 P HA 0.021 nan 4.420 nan 0.000 0.239 248 P C 0.462 177.812 177.300 0.084 0.000 1.184 248 P CA 0.727 63.891 63.100 0.106 0.000 0.760 248 P CB -0.334 31.431 31.700 0.108 0.000 0.884 249 L N 1.015 122.288 121.223 0.083 0.000 2.437 249 L HA 0.196 4.536 4.340 -0.000 0.000 0.243 249 L C 1.954 178.881 176.870 0.094 0.000 1.346 249 L CA -0.331 54.532 54.840 0.038 0.000 1.233 249 L CB -0.391 41.652 42.059 -0.027 0.000 1.436 249 L HN 0.050 nan 8.230 nan 0.000 0.416 250 R N -1.334 119.211 120.500 0.075 0.000 2.293 250 R HA -0.076 4.264 4.340 -0.000 0.000 0.219 250 R C 0.903 177.242 176.300 0.065 0.000 1.091 250 R CA 1.277 57.422 56.100 0.075 0.000 1.004 250 R CB -0.236 30.095 30.300 0.051 0.000 0.865 250 R HN 0.422 nan 8.270 nan 0.000 0.469 251 S N 0.579 116.312 115.700 0.054 0.000 2.505 251 S HA 0.106 4.575 4.470 -0.000 0.000 0.216 251 S C 0.370 175.015 174.600 0.076 0.000 1.018 251 S CA -0.663 57.562 58.200 0.041 0.000 0.911 251 S CB 0.138 63.340 63.200 0.004 0.000 0.818 251 S HN 0.142 nan 8.310 nan 0.000 0.497 252 L N 3.319 124.616 121.223 0.123 0.000 2.737 252 L HA -0.070 4.269 4.340 -0.000 0.000 0.279 252 L C 1.145 178.182 176.870 0.277 0.000 1.200 252 L CA 0.939 55.892 54.840 0.188 0.000 0.952 252 L CB 0.220 42.398 42.059 0.198 0.000 1.240 252 L HN 0.159 nan 8.230 nan 0.000 0.486 253 Q N 3.953 123.849 119.800 0.160 0.000 2.442 253 Q HA 0.131 4.471 4.340 -0.000 0.000 0.228 253 Q C -0.740 175.119 176.000 -0.235 0.000 0.902 253 Q CA 0.708 56.475 55.803 -0.059 0.000 0.933 253 Q CB 0.642 29.330 28.738 -0.082 0.000 1.071 253 Q HN 0.651 nan 8.270 nan 0.000 0.562 254 Y N -0.032 120.389 120.300 0.201 0.000 2.391 254 Y HA 0.516 5.066 4.550 -0.000 0.000 0.341 254 Y C -0.650 175.415 175.900 0.274 0.000 0.965 254 Y CA -0.956 57.278 58.100 0.224 0.000 1.067 254 Y CB 1.855 40.441 38.460 0.209 0.000 1.199 254 Y HN -0.089 nan 8.280 nan 0.000 0.450 255 L N 4.022 125.482 121.223 0.394 0.000 2.422 255 L HA 0.733 5.073 4.340 -0.000 0.000 0.264 255 L C -1.531 175.415 176.870 0.126 0.000 0.984 255 L CA -0.780 54.219 54.840 0.265 0.000 0.819 255 L CB 1.739 43.944 42.059 0.243 0.000 1.330 255 L HN 0.543 nan 8.230 nan 0.000 0.410 256 R N 5.699 126.237 120.500 0.064 0.000 2.502 256 R HA 0.502 4.842 4.340 -0.000 0.000 0.298 256 R C -0.819 175.578 176.300 0.161 0.000 1.018 256 R CA -0.296 55.790 56.100 -0.023 0.000 0.899 256 R CB 1.422 31.534 30.300 -0.314 0.000 1.181 256 R HN 0.748 nan 8.270 nan 0.000 0.444 257 L N 2.082 123.415 121.223 0.183 0.000 3.184 257 L HA 0.169 4.509 4.340 -0.000 0.000 0.283 257 L C 0.467 177.621 176.870 0.473 0.000 1.218 257 L CA -0.342 54.712 54.840 0.357 0.000 1.028 257 L CB 0.263 42.492 42.059 0.283 0.000 1.400 257 L HN 0.483 nan 8.230 nan 0.000 0.591 258 N N -0.505 118.370 118.700 0.292 0.000 2.399 258 N HA 0.000 4.740 4.740 -0.000 0.000 0.250 258 N C -0.280 175.398 175.510 0.281 0.000 1.272 258 N CA -0.100 53.104 53.050 0.256 0.000 0.928 258 N CB 0.496 39.032 38.487 0.081 0.000 1.158 258 N HN -0.007 nan 8.380 nan 0.000 0.463 259 D N -1.858 118.669 120.400 0.212 0.000 2.772 259 D HA -0.152 4.488 4.640 -0.000 0.000 0.233 259 D C -1.098 175.239 176.300 0.062 0.000 1.143 259 D CA 0.782 54.872 54.000 0.150 0.000 0.700 259 D CB -1.342 39.564 40.800 0.177 0.000 1.076 259 D HN 0.521 nan 8.370 nan 0.000 0.430 260 N N 0.235 118.916 118.700 -0.031 0.000 2.314 260 N HA 0.297 5.037 4.740 -0.000 0.000 0.304 260 N C -2.469 172.794 175.510 -0.412 0.000 1.073 260 N CA -1.461 51.340 53.050 -0.414 0.000 0.822 260 N CB 1.854 39.721 38.487 -1.034 0.000 1.280 260 N HN -0.136 nan 8.380 nan 0.000 0.489 261 P HA 0.033 nan 4.420 nan 0.000 0.238 261 P C -0.505 176.727 177.300 -0.114 0.000 1.714 261 P CA -0.162 62.846 63.100 -0.152 0.000 0.908 261 P CB -0.814 30.816 31.700 -0.117 0.000 1.893 262 W N 0.081 121.404 121.300 0.038 0.000 2.257 262 W HA -0.034 4.626 4.660 -0.000 0.000 0.337 262 W C 1.695 178.231 176.519 0.027 0.000 1.321 262 W CA -0.580 56.787 57.345 0.036 0.000 1.267 262 W CB 0.295 29.783 29.460 0.046 0.000 1.187 262 W HN -0.043 nan 8.180 nan 0.000 0.565 263 V N 2.756 122.851 119.914 0.301 0.000 2.407 263 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 263 V C 1.161 177.334 176.094 0.132 0.000 1.041 263 V CA 0.743 63.140 62.300 0.161 0.000 1.040 263 V CB -0.690 31.202 31.823 0.115 0.000 0.671 263 V HN 0.891 nan 8.190 nan 0.000 0.455 264 c N 2.492 121.174 118.600 0.137 0.000 4.067 264 c HA -0.098 4.472 4.570 -0.000 0.000 0.305 264 c C 0.320 174.424 174.090 0.024 0.000 1.305 264 c CA 0.456 56.825 56.329 0.067 0.000 2.111 264 c CB -2.572 39.976 42.510 0.064 0.000 1.339 264 c HN 0.940 nan 8.230 nan 0.000 0.668 265 D N -1.742 118.670 120.400 0.021 0.000 2.867 265 D HA 0.432 5.072 4.640 -0.000 0.000 0.308 265 D C 1.244 177.539 176.300 -0.007 0.000 1.202 265 D CA 0.085 54.081 54.000 -0.006 0.000 1.035 265 D CB -0.005 40.796 40.800 0.002 0.000 1.427 265 D HN 0.434 nan 8.370 nan 0.000 0.570 266 C N 0.937 120.228 119.300 -0.015 0.000 2.284 266 C HA -0.343 4.117 4.460 -0.000 0.000 0.254 266 C C 2.746 177.742 174.990 0.009 0.000 1.073 266 C CA 3.365 62.377 59.018 -0.009 0.000 1.836 266 C CB -1.488 26.250 27.740 -0.005 0.000 1.997 266 C HN 0.814 nan 8.230 nan 0.000 0.414 267 R N 1.433 121.946 120.500 0.022 0.000 2.170 267 R HA -0.047 4.293 4.340 -0.000 0.000 0.242 267 R C 1.886 178.216 176.300 0.051 0.000 1.145 267 R CA 2.129 58.251 56.100 0.035 0.000 0.984 267 R CB -0.777 29.549 30.300 0.044 0.000 0.869 267 R HN 0.662 nan 8.270 nan 0.000 0.455 268 A N 0.363 123.215 122.820 0.054 0.000 2.348 268 A HA 0.265 4.585 4.320 -0.000 0.000 0.224 268 A C 2.330 179.971 177.584 0.095 0.000 1.227 268 A CA 0.461 52.536 52.037 0.062 0.000 0.885 268 A CB -0.279 18.752 19.000 0.053 0.000 0.933 268 A HN 0.483 nan 8.150 nan 0.000 0.506 269 R N 1.000 121.543 120.500 0.071 0.000 2.080 269 R HA -0.079 4.261 4.340 -0.000 0.000 0.236 269 R C 0.126 176.547 176.300 0.202 0.000 1.137 269 R CA 2.030 58.199 56.100 0.114 0.000 0.943 269 R CB -2.789 27.530 30.300 0.031 0.000 0.846 269 R HN 0.503 nan 8.270 nan 0.000 0.431 270 P HA -0.251 nan 4.420 nan 0.000 0.218 270 P C 1.677 179.062 177.300 0.142 0.000 1.165 270 P CA 1.740 64.910 63.100 0.116 0.000 0.922 270 P CB -0.288 31.449 31.700 0.062 0.000 0.794 271 L N -2.377 118.911 121.223 0.110 0.000 2.156 271 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 271 L C 2.352 179.323 176.870 0.167 0.000 1.095 271 L CA 1.356 56.242 54.840 0.077 0.000 0.770 271 L CB -1.373 40.659 42.059 -0.045 0.000 0.914 271 L HN -0.042 nan 8.230 nan 0.000 0.439 272 W N 1.126 122.431 121.300 0.008 0.000 2.315 272 W HA -0.288 4.372 4.660 -0.000 0.000 0.323 272 W C 2.485 179.044 176.519 0.066 0.000 1.233 272 W CA 3.006 60.361 57.345 0.017 0.000 1.267 272 W CB -0.819 28.639 29.460 -0.003 0.000 1.160 272 W HN 0.298 nan 8.180 nan 0.000 0.474 273 A N -0.009 122.922 122.820 0.184 0.000 1.915 273 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 273 A C 1.784 179.315 177.584 -0.088 0.000 1.198 273 A CA 2.205 54.228 52.037 -0.024 0.000 0.647 273 A CB -1.917 17.172 19.000 0.148 0.000 0.825 273 A HN 0.696 nan 8.150 nan 0.000 0.456 274 W N 0.245 121.471 121.300 -0.125 0.000 2.315 274 W HA -0.224 4.436 4.660 -0.000 0.000 0.323 274 W C 2.012 178.437 176.519 -0.156 0.000 1.233 274 W CA 2.235 59.505 57.345 -0.125 0.000 1.267 274 W CB -0.587 28.803 29.460 -0.117 0.000 1.160 274 W HN 0.291 nan 8.180 nan 0.000 0.474 275 L N 0.532 121.816 121.223 0.102 0.000 2.081 275 L HA -0.360 3.980 4.340 -0.000 0.000 0.212 275 L C 2.851 179.595 176.870 -0.209 0.000 1.080 275 L CA 1.575 56.420 54.840 0.008 0.000 0.754 275 L CB -0.959 41.106 42.059 0.009 0.000 0.893 275 L HN 0.170 nan 8.230 nan 0.000 0.433 276 Q N 0.237 119.800 119.800 -0.395 0.000 2.020 276 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 276 Q C 2.139 177.955 176.000 -0.307 0.000 0.982 276 Q CA 1.603 57.167 55.803 -0.399 0.000 0.838 276 Q CB -0.419 27.986 28.738 -0.555 0.000 0.899 276 Q HN 0.498 nan 8.270 nan 0.000 0.423 277 K N 0.084 120.284 120.400 -0.334 0.000 2.283 277 K HA -0.045 4.274 4.320 -0.000 0.000 0.202 277 K C 0.556 176.959 176.600 -0.329 0.000 1.048 277 K CA -0.056 56.048 56.287 -0.305 0.000 0.948 277 K CB -0.136 32.190 32.500 -0.289 0.000 0.742 277 K HN -0.020 nan 8.250 nan 0.000 0.458 278 F N 3.466 123.015 119.950 -0.668 0.000 2.502 278 F HA -0.014 4.513 4.527 -0.000 0.000 0.361 278 F C 0.572 176.132 175.800 -0.399 0.000 1.157 278 F CA -0.812 56.770 58.000 -0.697 0.000 1.096 278 F CB 0.057 38.512 39.000 -0.909 0.000 1.141 278 F HN -0.052 nan 8.300 nan 0.000 0.579 279 R N 3.849 124.077 120.500 -0.455 0.000 3.081 279 R HA 0.336 4.676 4.340 -0.000 0.000 0.280 279 R C 0.665 176.607 176.300 -0.595 0.000 1.372 279 R CA 0.270 56.106 56.100 -0.440 0.000 1.242 279 R CB -0.318 29.820 30.300 -0.269 0.000 1.316 279 R HN 0.703 nan 8.270 nan 0.000 0.585 280 G N 0.498 108.636 108.800 -1.103 0.000 3.407 280 G HA2 0.118 4.078 3.960 -0.000 0.000 0.187 280 G HA3 0.118 4.078 3.960 -0.000 0.000 0.187 280 G C -0.833 173.551 174.900 -0.860 0.000 1.262 280 G CA -0.347 44.139 45.100 -1.024 0.000 0.808 280 G HN 0.140 nan 8.290 nan 0.000 0.687 281 S N 0.411 115.661 115.700 -0.750 0.000 2.130 281 S HA 0.517 4.987 4.470 -0.000 0.000 0.165 281 S C 0.185 174.793 174.600 0.013 0.000 1.677 281 S CA 0.055 58.047 58.200 -0.347 0.000 1.227 281 S CB -0.302 62.635 63.200 -0.438 0.000 1.115 281 S HN 1.031 nan 8.310 nan 0.000 0.452 282 S N 2.818 118.607 115.700 0.148 0.000 2.681 282 S HA 0.774 5.244 4.470 -0.000 0.000 0.270 282 S C 0.541 175.215 174.600 0.123 0.000 1.209 282 S CA -0.057 58.325 58.200 0.304 0.000 0.988 282 S CB 1.210 64.669 63.200 0.431 0.000 1.006 282 S HN 0.951 nan 8.310 nan 0.000 0.558 283 S N -0.222 115.532 115.700 0.090 0.000 2.753 283 S HA 0.510 4.980 4.470 -0.000 0.000 0.302 283 S C -0.190 174.427 174.600 0.028 0.000 1.104 283 S CA -0.762 57.451 58.200 0.022 0.000 0.968 283 S CB 0.412 63.585 63.200 -0.045 0.000 1.278 283 S HN 0.983 nan 8.310 nan 0.000 0.549 284 E N 0.025 120.232 120.200 0.012 0.000 2.374 284 E HA 0.350 4.699 4.350 -0.000 0.000 0.260 284 E C -1.018 175.604 176.600 0.037 0.000 1.101 284 E CA -0.740 55.674 56.400 0.023 0.000 0.907 284 E CB 0.917 30.631 29.700 0.023 0.000 1.014 284 E HN 0.384 nan 8.360 nan 0.000 0.427 285 V N 2.934 122.856 119.914 0.013 0.000 2.383 285 V HA 0.226 4.346 4.120 -0.000 0.000 0.261 285 V C -2.380 173.741 176.094 0.046 0.000 0.987 285 V CA -1.601 60.673 62.300 -0.044 0.000 0.853 285 V CB 0.791 32.431 31.823 -0.304 0.000 1.095 285 V HN 0.596 nan 8.190 nan 0.000 0.461 286 P HA 0.239 nan 4.420 nan 0.000 0.271 286 P C 0.068 177.510 177.300 0.237 0.000 1.216 286 P CA -0.073 63.121 63.100 0.158 0.000 0.776 286 P CB 0.634 32.420 31.700 0.144 0.000 0.881 287 c N 2.317 121.018 118.600 0.168 0.000 2.470 287 c HA 0.274 4.844 4.570 -0.000 0.000 0.350 287 c C 1.826 176.008 174.090 0.154 0.000 1.341 287 c CA 0.107 56.548 56.329 0.187 0.000 2.440 287 c CB -0.163 42.417 42.510 0.117 0.000 2.295 287 c HN 0.626 nan 8.230 nan 0.000 0.645 288 N N -1.256 117.525 118.700 0.134 0.000 2.428 288 N HA 0.346 5.086 4.740 -0.000 0.000 0.249 288 N C -0.672 174.875 175.510 0.062 0.000 1.092 288 N CA 0.373 53.474 53.050 0.084 0.000 0.833 288 N CB 0.100 38.626 38.487 0.066 0.000 1.575 288 N HN 0.539 nan 8.380 nan 0.000 0.476 289 L N 0.886 122.150 121.223 0.068 0.000 2.323 289 L HA 0.602 4.942 4.340 -0.000 0.000 0.265 289 L C -2.369 174.529 176.870 0.047 0.000 1.012 289 L CA -1.975 52.894 54.840 0.048 0.000 0.820 289 L CB 2.132 44.216 42.059 0.041 0.000 1.334 289 L HN -0.118 nan 8.230 nan 0.000 0.427 290 P HA -0.015 nan 4.420 nan 0.000 0.272 290 P C -0.249 177.064 177.300 0.021 0.000 1.240 290 P CA -0.419 62.693 63.100 0.020 0.000 0.791 290 P CB 0.447 32.153 31.700 0.011 0.000 0.978 291 Q N 1.558 121.368 119.800 0.017 0.000 2.576 291 Q HA -0.203 4.137 4.340 -0.000 0.000 0.218 291 Q C 1.642 177.650 176.000 0.013 0.000 0.983 291 Q CA 1.284 57.097 55.803 0.016 0.000 0.920 291 Q CB -0.173 28.572 28.738 0.013 0.000 0.973 291 Q HN 0.352 nan 8.270 nan 0.000 0.528 292 R N -0.496 120.010 120.500 0.011 0.000 2.210 292 R HA 0.063 4.403 4.340 -0.000 0.000 0.203 292 R C 1.272 177.577 176.300 0.009 0.000 1.010 292 R CA 0.348 56.453 56.100 0.007 0.000 1.008 292 R CB 0.310 30.611 30.300 0.002 0.000 0.923 292 R HN 0.261 nan 8.270 nan 0.000 0.469 293 L N 0.770 122.001 121.223 0.014 0.000 2.959 293 L HA 0.402 4.742 4.340 -0.000 0.000 0.259 293 L C 0.011 176.899 176.870 0.030 0.000 1.185 293 L CA -0.507 54.344 54.840 0.017 0.000 0.998 293 L CB 1.029 43.095 42.059 0.012 0.000 1.337 293 L HN 0.069 nan 8.230 nan 0.000 0.555 294 A N 0.244 123.083 122.820 0.032 0.000 2.565 294 A HA 0.358 4.678 4.320 -0.000 0.000 0.237 294 A C 1.363 178.973 177.584 0.044 0.000 1.053 294 A CA 0.805 52.866 52.037 0.041 0.000 0.755 294 A CB -0.409 18.611 19.000 0.034 0.000 0.980 294 A HN 0.620 nan 8.150 nan 0.000 0.506 295 G N 2.286 111.121 108.800 0.058 0.000 2.333 295 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.296 295 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.296 295 G C -0.016 174.915 174.900 0.052 0.000 1.059 295 G CA 0.467 45.602 45.100 0.058 0.000 1.050 295 G HN 0.989 nan 8.290 nan 0.000 0.508 296 R N 0.243 120.778 120.500 0.059 0.000 2.539 296 R HA 0.187 4.527 4.340 -0.000 0.000 0.295 296 R C -0.830 175.503 176.300 0.056 0.000 1.138 296 R CA -1.086 55.044 56.100 0.049 0.000 0.936 296 R CB 1.222 31.545 30.300 0.039 0.000 1.182 296 R HN 0.272 nan 8.270 nan 0.000 0.459 297 D N 2.751 123.183 120.400 0.053 0.000 2.662 297 D HA -0.130 4.510 4.640 -0.000 0.000 0.237 297 D C 0.978 177.318 176.300 0.067 0.000 1.154 297 D CA 0.239 54.270 54.000 0.051 0.000 0.861 297 D CB 0.884 41.710 40.800 0.044 0.000 1.146 297 D HN 0.430 nan 8.370 nan 0.000 0.518 298 L N 4.721 125.980 121.223 0.059 0.000 2.265 298 L HA -0.147 4.192 4.340 -0.000 0.000 0.215 298 L C 2.054 179.070 176.870 0.243 0.000 1.117 298 L CA 1.496 56.408 54.840 0.121 0.000 0.782 298 L CB -0.029 42.063 42.059 0.055 0.000 0.914 298 L HN 0.383 nan 8.230 nan 0.000 0.441 299 K N -0.406 120.074 120.400 0.132 0.000 1.991 299 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 299 K C 1.241 177.933 176.600 0.153 0.000 1.045 299 K CA 1.149 57.497 56.287 0.101 0.000 0.937 299 K CB -0.150 32.368 32.500 0.029 0.000 0.720 299 K HN 0.189 nan 8.250 nan 0.000 0.438 300 R N 1.290 121.857 120.500 0.112 0.000 4.464 300 R HA 0.209 4.549 4.340 -0.000 0.000 0.229 300 R C -0.361 176.017 176.300 0.129 0.000 1.916 300 R CA -0.001 56.163 56.100 0.107 0.000 1.601 300 R CB -0.297 30.038 30.300 0.059 0.000 1.315 300 R HN 0.097 nan 8.270 nan 0.000 0.725 301 L N -0.449 120.907 121.223 0.221 0.000 2.323 301 L HA 0.687 5.027 4.340 -0.000 0.000 0.265 301 L C -0.393 176.568 176.870 0.151 0.000 1.012 301 L CA -1.134 53.787 54.840 0.136 0.000 0.820 301 L CB 1.990 44.078 42.059 0.049 0.000 1.334 301 L HN 0.166 nan 8.230 nan 0.000 0.427 302 A N 0.711 123.499 122.820 -0.054 0.000 2.325 302 A HA 0.684 5.004 4.320 -0.000 0.000 0.333 302 A C 0.660 177.947 177.584 -0.495 0.000 1.155 302 A CA 0.161 52.096 52.037 -0.170 0.000 0.814 302 A CB 1.518 20.480 19.000 -0.064 0.000 1.206 302 A HN 0.903 nan 8.150 nan 0.000 0.482 303 A N 1.180 123.534 122.820 -0.777 0.000 1.940 303 A HA -0.065 4.254 4.320 -0.000 0.000 0.219 303 A C 1.975 179.347 177.584 -0.353 0.000 1.176 303 A CA 2.170 53.767 52.037 -0.733 0.000 0.631 303 A CB -0.921 17.687 19.000 -0.654 0.000 0.814 303 A HN 1.743 nan 8.150 nan 0.000 0.446 304 S N -0.802 114.758 115.700 -0.233 0.000 2.881 304 S HA 0.035 4.505 4.470 -0.000 0.000 0.228 304 S C 0.255 174.783 174.600 -0.120 0.000 0.965 304 S CA 0.692 58.809 58.200 -0.138 0.000 0.998 304 S CB -0.212 62.936 63.200 -0.087 0.000 0.795 304 S HN 0.475 nan 8.310 nan 0.000 0.518 305 D N 0.712 121.018 120.400 -0.157 0.000 2.449 305 D HA 0.244 4.884 4.640 -0.000 0.000 0.210 305 D C -0.031 176.201 176.300 -0.113 0.000 1.094 305 D CA 0.133 54.064 54.000 -0.115 0.000 0.846 305 D CB 0.382 41.119 40.800 -0.105 0.000 1.003 305 D HN 0.417 nan 8.370 nan 0.000 0.504 306 L N 2.146 123.278 121.223 -0.152 0.000 2.407 306 L HA 0.284 4.624 4.340 -0.000 0.000 0.261 306 L C -0.094 176.722 176.870 -0.090 0.000 1.108 306 L CA -0.268 54.498 54.840 -0.124 0.000 0.995 306 L CB 0.499 42.455 42.059 -0.172 0.000 1.349 306 L HN -0.347 nan 8.230 nan 0.000 0.423 307 E N 2.179 122.342 120.200 -0.062 0.000 2.259 307 E HA 0.529 4.878 4.350 -0.000 0.000 0.281 307 E C 0.530 177.110 176.600 -0.033 0.000 1.037 307 E CA -0.142 56.230 56.400 -0.046 0.000 0.854 307 E CB 1.248 30.926 29.700 -0.037 0.000 1.051 307 E HN 0.590 nan 8.360 nan 0.000 0.409 308 G N 1.938 110.720 108.800 -0.030 0.000 2.850 308 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 308 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 308 G C -0.077 174.813 174.900 -0.016 0.000 1.164 308 G CA -0.972 44.116 45.100 -0.020 0.000 0.826 308 G HN 0.973 nan 8.290 nan 0.000 0.586 309 C N 0.000 119.293 119.300 -0.011 0.000 2.653 309 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 309 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 309 C CB 0.000 27.732 27.740 -0.013 0.000 2.134 309 C HN 0.000 nan 8.230 nan 0.000 0.568