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 1ls3_1_B DATA FIRST_RESID -8 DATA SEQUENCE WSSHEQXXXM LAQPLKXXDS DAEVYDIIKK ESNRQRVGLE LIASENFASR DATA SEQUENCE AVLEALGSCL NNKYSEGYPG QRYYGGTEHI DELETLCQKR ALQAYGLCWV DATA SEQUENCE NVQPYSGSPA NFAVYTALVE HGXRIMGLDL PDGGHLTHGF MTKISASIFE DATA SEQUENCE SMAYKVNDTG YIDYDRLEEN ARLFHPKLII AGTSCYSRNL DYGRLRKIAD DATA SEQUENCE ENGAYLMADM AHISGLVVAG VVPSPFEHCH VVTTTTHKTL RGCRAGMIFY DATA SEQUENCE RRPXXXXYES INSAVFPGLQ GGPHNHAIAG VAVALKQAMT PEFKEYQRQV DATA SEQUENCE VANCRALSAA LVELGYKIVT GGSDNHLILV DLRXKGTDGG RAEKVLEACS DATA SEQUENCE IACNKNTCPG XXKXXLRPSG LRLGTPALTS RGEKDFQXKX VAHFIHRGIL DATA SEQUENCE TVDDRATKEX XXEKQRAVRL RQESFAF 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 -8 W HA 0.000 nan 4.660 nan 0.000 0.303 -8 W C 0.000 176.535 176.519 0.026 0.000 1.175 -8 W CA 0.000 57.358 57.345 0.022 0.000 1.226 -8 W CB 0.000 29.468 29.460 0.013 0.000 1.126 -7 S N 2.684 117.964 115.700 -0.700 0.000 3.188 -7 S HA 0.217 4.687 4.470 -0.000 0.000 0.257 -7 S C 1.032 175.454 174.600 -0.296 0.000 1.163 -7 S CA 1.441 59.206 58.200 -0.725 0.000 1.259 -7 S CB -0.540 62.222 63.200 -0.731 0.000 0.995 -7 S HN 0.447 nan 8.310 nan 0.000 0.474 -6 S N -0.127 115.485 115.700 -0.146 0.000 4.569 -6 S HA 0.266 4.736 4.470 -0.000 0.000 0.161 -6 S C 0.731 175.376 174.600 0.075 0.000 1.104 -6 S CA 0.411 58.584 58.200 -0.045 0.000 1.153 -6 S CB 0.287 63.471 63.200 -0.027 0.000 2.018 -6 S HN 0.417 nan 8.310 nan 0.000 0.800 -5 H N 1.102 120.147 119.070 -0.041 0.000 4.796 -5 H HA -0.234 4.322 4.556 -0.000 0.000 0.086 -5 H C 1.117 176.428 175.328 -0.028 0.000 0.585 -5 H CA 2.227 58.261 56.048 -0.023 0.000 1.116 -5 H CB -1.707 28.045 29.762 -0.018 0.000 0.488 -5 H HN 0.691 nan 8.280 nan 0.000 0.720 -4 E N 2.159 122.429 120.200 0.117 0.000 2.204 -4 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 -4 E C 1.357 177.930 176.600 -0.046 0.000 0.990 -4 E CA 1.297 57.728 56.400 0.051 0.000 0.821 -4 E CB -0.059 29.669 29.700 0.046 0.000 0.750 -4 E HN 0.769 nan 8.360 nan 0.000 0.477 2 L N 1.237 122.326 121.223 -0.223 0.000 2.261 2 L HA -0.077 4.263 4.340 -0.000 0.000 0.216 2 L C 2.162 178.978 176.870 -0.091 0.000 1.114 2 L CA 1.584 56.330 54.840 -0.157 0.000 0.777 2 L CB -0.519 41.459 42.059 -0.134 0.000 0.910 2 L HN 0.571 nan 8.230 nan 0.000 0.440 3 A N -0.893 121.879 122.820 -0.080 0.000 2.167 3 A HA 0.048 4.368 4.320 -0.000 0.000 0.208 3 A C 0.978 178.530 177.584 -0.054 0.000 1.198 3 A CA -0.321 51.682 52.037 -0.057 0.000 0.863 3 A CB -0.036 18.936 19.000 -0.046 0.000 0.904 3 A HN 0.455 nan 8.150 nan 0.000 0.484 4 Q N 1.158 120.920 119.800 -0.062 0.000 2.315 4 Q HA 0.293 4.633 4.340 -0.000 0.000 0.289 4 Q C -2.480 173.486 176.000 -0.056 0.000 1.044 4 Q CA -1.346 54.422 55.803 -0.058 0.000 0.920 4 Q CB -0.346 28.355 28.738 -0.062 0.000 1.214 4 Q HN 0.120 nan 8.270 nan 0.000 0.392 5 P HA -0.098 nan 4.420 nan 0.000 0.269 5 P C 0.265 177.530 177.300 -0.058 0.000 1.217 5 P CA -0.382 62.687 63.100 -0.052 0.000 0.783 5 P CB 0.458 32.121 31.700 -0.062 0.000 0.898 6 L N 1.903 123.108 121.223 -0.031 0.000 2.083 6 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 6 L C 1.375 178.209 176.870 -0.060 0.000 1.083 6 L CA 2.027 56.861 54.840 -0.010 0.000 0.752 6 L CB -1.570 40.523 42.059 0.056 0.000 0.899 6 L HN 0.301 nan 8.230 nan 0.000 0.433 11 S N -0.070 115.589 115.700 -0.069 0.000 2.382 11 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 11 S C 0.316 174.897 174.600 -0.033 0.000 1.027 11 S CA 1.358 59.529 58.200 -0.049 0.000 0.991 11 S CB 0.128 63.300 63.200 -0.047 0.000 0.823 11 S HN 0.167 nan 8.310 nan 0.000 0.469 12 D N -0.774 119.611 120.400 -0.025 0.000 2.336 12 D HA 0.498 5.138 4.640 -0.000 0.000 0.248 12 D C 0.307 176.626 176.300 0.031 0.000 1.326 12 D CA 0.111 54.112 54.000 0.003 0.000 0.973 12 D CB 1.377 42.186 40.800 0.015 0.000 1.255 12 D HN 0.182 nan 8.370 nan 0.000 0.558 13 A N 3.397 126.226 122.820 0.015 0.000 1.930 13 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 13 A C 1.767 179.406 177.584 0.092 0.000 1.175 13 A CA 1.166 53.230 52.037 0.045 0.000 0.627 13 A CB -0.074 18.932 19.000 0.009 0.000 0.815 13 A HN 0.589 nan 8.150 nan 0.000 0.443 14 E N -0.198 120.033 120.200 0.051 0.000 2.017 14 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 14 E C 2.004 178.631 176.600 0.044 0.000 0.997 14 E CA 1.496 57.920 56.400 0.040 0.000 0.804 14 E CB -0.396 29.314 29.700 0.018 0.000 0.757 14 E HN 0.366 nan 8.360 nan 0.000 0.448 15 V N 0.912 120.852 119.914 0.045 0.000 2.332 15 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 15 V C 2.114 178.236 176.094 0.047 0.000 1.055 15 V CA 1.946 64.264 62.300 0.030 0.000 1.038 15 V CB -0.661 31.177 31.823 0.025 0.000 0.651 15 V HN 0.291 nan 8.190 nan 0.000 0.450 16 Y N 1.503 121.784 120.300 -0.032 0.000 2.081 16 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 16 Y C 2.457 178.336 175.900 -0.033 0.000 1.163 16 Y CA 2.228 60.308 58.100 -0.032 0.000 1.135 16 Y CB -0.450 37.994 38.460 -0.027 0.000 0.970 16 Y HN 0.301 nan 8.280 nan 0.000 0.498 17 D N 0.279 120.727 120.400 0.080 0.000 2.116 17 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 17 D C 2.404 178.645 176.300 -0.098 0.000 0.998 17 D CA 1.946 55.937 54.000 -0.015 0.000 0.836 17 D CB -0.498 40.328 40.800 0.043 0.000 0.951 17 D HN 0.461 nan 8.370 nan 0.000 0.449 18 I N 0.775 121.304 120.570 -0.069 0.000 2.118 18 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 18 I C 2.454 178.487 176.117 -0.140 0.000 1.070 18 I CA 0.952 62.202 61.300 -0.085 0.000 1.327 18 I CB -0.227 37.738 38.000 -0.059 0.000 1.034 18 I HN 0.011 nan 8.210 nan 0.000 0.405 19 I N 0.961 121.424 120.570 -0.179 0.000 2.208 19 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 19 I C 3.086 179.030 176.117 -0.289 0.000 1.097 19 I CA 1.930 63.090 61.300 -0.233 0.000 1.363 19 I CB -0.729 37.121 38.000 -0.251 0.000 1.051 19 I HN 0.232 nan 8.210 nan 0.000 0.413 20 K N 1.276 121.462 120.400 -0.357 0.000 2.025 20 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 20 K C 2.031 178.522 176.600 -0.183 0.000 1.049 20 K CA 1.507 57.615 56.287 -0.299 0.000 0.933 20 K CB -0.793 31.506 32.500 -0.334 0.000 0.714 20 K HN 0.347 nan 8.250 nan 0.000 0.438 21 K N -0.097 120.213 120.400 -0.151 0.000 2.147 21 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 21 K C 2.303 178.822 176.600 -0.136 0.000 1.049 21 K CA 1.412 57.633 56.287 -0.110 0.000 0.936 21 K CB 0.077 32.529 32.500 -0.081 0.000 0.722 21 K HN 0.491 nan 8.250 nan 0.000 0.446 22 E N 0.736 120.832 120.200 -0.173 0.000 2.112 22 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 22 E C 1.927 178.332 176.600 -0.325 0.000 0.979 22 E CA 1.117 57.394 56.400 -0.206 0.000 0.814 22 E CB -0.113 29.472 29.700 -0.192 0.000 0.762 22 E HN 0.043 nan 8.360 nan 0.000 0.460 23 S N -0.379 115.108 115.700 -0.356 0.000 2.383 23 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 23 S C 1.880 176.288 174.600 -0.321 0.000 1.026 23 S CA 1.432 59.316 58.200 -0.527 0.000 0.981 23 S CB -0.456 62.545 63.200 -0.332 0.000 0.818 23 S HN 0.412 nan 8.310 nan 0.000 0.472 24 N N 1.431 120.059 118.700 -0.120 0.000 2.171 24 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 24 N C 1.950 177.405 175.510 -0.092 0.000 1.021 24 N CA 1.284 54.334 53.050 0.000 0.000 0.854 24 N CB -0.328 38.159 38.487 -0.001 0.000 0.994 24 N HN 0.411 nan 8.380 nan 0.000 0.426 25 R N 0.431 120.841 120.500 -0.150 0.000 2.083 25 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 25 R C 1.899 178.090 176.300 -0.182 0.000 1.137 25 R CA 1.758 57.776 56.100 -0.137 0.000 0.951 25 R CB -0.298 29.930 30.300 -0.120 0.000 0.851 25 R HN 0.428 nan 8.270 nan 0.000 0.434 26 Q N -0.341 119.251 119.800 -0.347 0.000 2.226 26 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 26 Q C 2.243 177.932 176.000 -0.520 0.000 0.975 26 Q CA 1.467 57.057 55.803 -0.355 0.000 0.866 26 Q CB -0.049 28.280 28.738 -0.682 0.000 0.915 26 Q HN 0.344 nan 8.270 nan 0.000 0.440 27 R N 0.424 120.563 120.500 -0.602 0.000 2.062 27 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 27 R C 2.034 178.096 176.300 -0.397 0.000 1.128 27 R CA 1.489 57.336 56.100 -0.423 0.000 0.960 27 R CB 0.048 30.699 30.300 0.584 0.000 0.855 27 R HN 0.275 nan 8.270 nan 0.000 0.432 28 V N -1.647 118.148 119.914 -0.199 0.000 3.623 28 V HA 0.351 4.471 4.120 -0.000 0.000 0.271 28 V C 0.573 176.592 176.094 -0.125 0.000 1.248 28 V CA 0.389 62.593 62.300 -0.160 0.000 1.156 28 V CB -0.054 31.712 31.823 -0.095 0.000 0.870 28 V HN 0.261 nan 8.190 nan 0.000 0.453 29 G N -0.074 108.665 108.800 -0.102 0.000 2.471 29 G HA2 0.640 4.600 3.960 -0.000 0.000 0.332 29 G HA3 0.640 4.600 3.960 -0.000 0.000 0.332 29 G C -0.931 173.989 174.900 0.034 0.000 1.176 29 G CA -1.059 44.027 45.100 -0.023 0.000 0.949 29 G HN 0.263 nan 8.290 nan 0.000 0.488 30 L N 1.234 122.500 121.223 0.073 0.000 2.314 30 L HA 0.248 4.588 4.340 -0.000 0.000 0.275 30 L C 0.017 176.994 176.870 0.179 0.000 1.068 30 L CA -0.605 54.314 54.840 0.131 0.000 0.894 30 L CB 1.137 43.279 42.059 0.138 0.000 1.275 30 L HN 0.446 nan 8.230 nan 0.000 0.432 31 E N 3.156 123.520 120.200 0.273 0.000 2.029 31 E HA 0.101 4.451 4.350 -0.000 0.000 0.276 31 E C 0.209 176.967 176.600 0.263 0.000 1.163 31 E CA 0.336 56.911 56.400 0.292 0.000 0.909 31 E CB 0.534 30.495 29.700 0.435 0.000 1.046 31 E HN 0.499 nan 8.360 nan 0.000 0.406 32 L N 3.954 125.299 121.223 0.203 0.000 2.693 32 L HA 0.344 4.684 4.340 -0.000 0.000 0.235 32 L C 0.991 177.954 176.870 0.156 0.000 1.127 32 L CA -0.157 54.803 54.840 0.200 0.000 0.914 32 L CB 0.096 42.264 42.059 0.182 0.000 1.193 32 L HN 0.545 nan 8.230 nan 0.000 0.502 33 I N 0.393 121.047 120.570 0.140 0.000 2.662 33 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 33 I C 1.739 177.940 176.117 0.140 0.000 1.161 33 I CA 0.745 62.117 61.300 0.121 0.000 1.415 33 I CB -0.080 37.983 38.000 0.105 0.000 1.385 33 I HN 0.323 nan 8.210 nan 0.000 0.552 34 A N 3.773 126.680 122.820 0.145 0.000 2.024 34 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 34 A C 2.335 180.048 177.584 0.215 0.000 1.164 34 A CA 2.107 54.254 52.037 0.184 0.000 0.643 34 A CB -0.635 18.463 19.000 0.163 0.000 0.806 34 A HN 1.970 nan 8.150 nan 0.000 0.451 35 S N -1.605 114.188 115.700 0.155 0.000 2.575 35 S HA 0.427 4.897 4.470 -0.000 0.000 0.215 35 S C 0.619 175.252 174.600 0.055 0.000 0.966 35 S CA 0.612 58.820 58.200 0.014 0.000 0.911 35 S CB -0.458 62.772 63.200 0.050 0.000 0.780 35 S HN 0.808 nan 8.310 nan 0.000 0.514 36 E N 1.222 121.474 120.200 0.087 0.000 2.222 36 E HA 0.741 5.091 4.350 -0.000 0.000 0.272 36 E C -0.426 176.202 176.600 0.047 0.000 0.982 36 E CA -0.991 55.442 56.400 0.055 0.000 0.842 36 E CB 0.657 30.371 29.700 0.022 0.000 1.144 36 E HN 0.317 nan 8.360 nan 0.000 0.397 37 N N -0.496 118.197 118.700 -0.011 0.000 3.243 37 N HA 0.555 5.295 4.740 -0.000 0.000 0.280 37 N C -1.871 173.587 175.510 -0.088 0.000 1.545 37 N CA -0.718 52.357 53.050 0.042 0.000 0.854 37 N CB 1.398 39.996 38.487 0.186 0.000 1.612 37 N HN 0.401 nan 8.380 nan 0.000 0.577 38 F N 1.152 121.348 119.950 0.410 0.000 2.434 38 F HA 0.603 5.130 4.527 0.000 0.000 0.355 38 F C 0.800 176.744 175.800 0.240 0.000 1.115 38 F CA -0.759 57.505 58.000 0.440 0.000 1.010 38 F CB 1.472 40.920 39.000 0.746 0.000 1.234 38 F HN 0.431 nan 8.300 nan 0.000 0.439 39 A N 2.236 125.239 122.820 0.305 0.000 2.483 39 A HA 0.434 4.754 4.320 -0.000 0.000 0.238 39 A C 0.540 178.209 177.584 0.143 0.000 1.070 39 A CA -0.182 51.964 52.037 0.181 0.000 0.770 39 A CB 0.048 19.118 19.000 0.116 0.000 1.008 39 A HN 0.796 nan 8.150 nan 0.000 0.497 40 S N 1.126 116.878 115.700 0.088 0.000 2.624 40 S HA 0.245 4.715 4.470 -0.000 0.000 0.263 40 S C 1.178 175.792 174.600 0.023 0.000 1.287 40 S CA 0.179 58.404 58.200 0.042 0.000 0.990 40 S CB 0.756 63.971 63.200 0.024 0.000 0.950 40 S HN 0.843 nan 8.310 nan 0.000 0.561 41 R N 0.470 120.971 120.500 0.002 0.000 2.092 41 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 41 R C 2.296 178.602 176.300 0.010 0.000 1.119 41 R CA 1.367 57.469 56.100 0.004 0.000 0.970 41 R CB -1.098 29.204 30.300 0.003 0.000 0.864 41 R HN 0.825 nan 8.270 nan 0.000 0.440 42 A N 0.553 123.378 122.820 0.007 0.000 1.865 42 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 42 A C 2.268 179.859 177.584 0.011 0.000 1.191 42 A CA 1.838 53.880 52.037 0.007 0.000 0.623 42 A CB -0.816 18.185 19.000 0.001 0.000 0.826 42 A HN 0.217 nan 8.150 nan 0.000 0.444 43 V N -0.211 119.712 119.914 0.015 0.000 2.231 43 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 43 V C 2.509 178.615 176.094 0.021 0.000 1.054 43 V CA 2.172 64.484 62.300 0.019 0.000 1.015 43 V CB -0.933 30.908 31.823 0.029 0.000 0.638 43 V HN 0.498 nan 8.190 nan 0.000 0.444 44 L N -0.279 120.957 121.223 0.021 0.000 2.129 44 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 44 L C 2.396 179.278 176.870 0.019 0.000 1.087 44 L CA 1.815 56.665 54.840 0.017 0.000 0.757 44 L CB -0.937 41.125 42.059 0.006 0.000 0.896 44 L HN 0.413 nan 8.230 nan 0.000 0.434 45 E N -1.038 119.172 120.200 0.018 0.000 2.106 45 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 45 E C 2.277 178.889 176.600 0.020 0.000 0.984 45 E CA 0.958 57.369 56.400 0.017 0.000 0.806 45 E CB -0.066 29.644 29.700 0.015 0.000 0.750 45 E HN 0.509 nan 8.360 nan 0.000 0.458 46 A N 0.684 123.518 122.820 0.024 0.000 1.930 46 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 46 A C 2.093 179.713 177.584 0.060 0.000 1.175 46 A CA 0.846 52.902 52.037 0.032 0.000 0.627 46 A CB -0.557 18.459 19.000 0.026 0.000 0.815 46 A HN 0.216 nan 8.150 nan 0.000 0.443 47 L N -0.777 120.487 121.223 0.068 0.000 2.127 47 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 47 L C 2.398 179.334 176.870 0.111 0.000 1.089 47 L CA 1.068 55.989 54.840 0.134 0.000 0.757 47 L CB -0.468 41.653 42.059 0.103 0.000 0.899 47 L HN 0.514 nan 8.230 nan 0.000 0.434 48 G N -0.902 107.922 108.800 0.039 0.000 3.141 48 G HA2 0.022 3.982 3.960 -0.000 0.000 0.218 48 G HA3 0.022 3.982 3.960 -0.000 0.000 0.218 48 G C 0.763 175.650 174.900 -0.022 0.000 1.170 48 G CA 0.328 45.424 45.100 -0.007 0.000 0.769 48 G HN 0.406 nan 8.290 nan 0.000 0.546 49 S N -0.586 115.114 115.700 -0.000 0.000 2.617 49 S HA 0.045 4.515 4.470 -0.000 0.000 0.255 49 S C 1.844 176.422 174.600 -0.037 0.000 1.318 49 S CA 0.122 58.316 58.200 -0.010 0.000 0.978 49 S CB 0.641 63.846 63.200 0.009 0.000 0.961 49 S HN 0.664 nan 8.310 nan 0.000 0.582 50 C N -0.580 118.701 119.300 -0.032 0.000 2.539 50 C HA 0.307 4.767 4.460 -0.000 0.000 0.271 50 C C 2.127 177.092 174.990 -0.042 0.000 1.412 50 C CA -0.480 58.511 59.018 -0.044 0.000 1.729 50 C CB -2.182 25.540 27.740 -0.030 0.000 1.739 50 C HN 0.769 nan 8.230 nan 0.000 0.570 51 L N 1.487 122.700 121.223 -0.016 0.000 2.353 51 L HA -0.109 4.231 4.340 -0.000 0.000 0.220 51 L C 2.485 179.340 176.870 -0.025 0.000 1.133 51 L CA 1.033 55.881 54.840 0.013 0.000 0.798 51 L CB -0.754 41.345 42.059 0.067 0.000 0.922 51 L HN 0.506 nan 8.230 nan 0.000 0.445 52 N N 0.362 118.975 118.700 -0.144 0.000 2.289 52 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 52 N C 1.280 176.654 175.510 -0.228 0.000 1.016 52 N CA 0.988 53.827 53.050 -0.350 0.000 0.872 52 N CB -0.097 38.107 38.487 -0.472 0.000 0.973 52 N HN 0.454 nan 8.380 nan 0.000 0.433 53 N N 0.860 119.476 118.700 -0.139 0.000 2.446 53 N HA -0.054 4.686 4.740 -0.000 0.000 0.179 53 N C 0.437 175.899 175.510 -0.081 0.000 1.054 53 N CA 0.516 53.505 53.050 -0.102 0.000 0.905 53 N CB 0.206 38.654 38.487 -0.066 0.000 0.973 53 N HN 0.141 nan 8.380 nan 0.000 0.448 54 K N 0.323 120.680 120.400 -0.072 0.000 2.156 54 K HA 0.170 4.490 4.320 -0.000 0.000 0.271 54 K C -1.357 175.189 176.600 -0.091 0.000 0.995 54 K CA -0.401 55.855 56.287 -0.051 0.000 0.890 54 K CB 0.261 32.757 32.500 -0.007 0.000 1.073 54 K HN -0.150 nan 8.250 nan 0.000 0.454 55 Y N 1.922 122.127 120.300 -0.159 0.000 2.326 55 Y HA 0.216 4.766 4.550 -0.000 0.000 0.337 55 Y C 0.122 176.006 175.900 -0.026 0.000 1.023 55 Y CA 0.397 58.401 58.100 -0.160 0.000 1.143 55 Y CB 1.378 39.555 38.460 -0.472 0.000 1.183 55 Y HN 0.700 nan 8.280 nan 0.000 0.485 56 S N 1.933 117.756 115.700 0.205 0.000 2.569 56 S HA 0.299 4.769 4.470 -0.000 0.000 0.215 56 S C -0.729 173.896 174.600 0.042 0.000 1.096 56 S CA -0.943 57.361 58.200 0.174 0.000 1.183 56 S CB -0.426 62.812 63.200 0.063 0.000 1.324 56 S HN 0.686 nan 8.310 nan 0.000 0.421 57 E N 1.413 121.668 120.200 0.091 0.000 2.452 57 E HA 0.448 4.798 4.350 -0.000 0.000 0.261 57 E C 1.101 177.422 176.600 -0.465 0.000 0.987 57 E CA 1.387 57.498 56.400 -0.481 0.000 0.926 57 E CB 0.298 29.683 29.700 -0.525 0.000 0.934 57 E HN 0.841 nan 8.360 nan 0.000 0.452 58 G N 1.829 110.071 108.800 -0.930 0.000 2.464 58 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 58 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 58 G C -1.387 173.031 174.900 -0.802 0.000 1.186 58 G CA -0.531 44.310 45.100 -0.430 0.000 1.010 58 G HN 0.458 nan 8.290 nan 0.000 0.585 59 Y N -0.262 120.076 120.300 0.064 0.000 2.644 59 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 59 Y C -2.249 173.671 175.900 0.032 0.000 1.119 59 Y CA -1.857 56.269 58.100 0.043 0.000 1.060 59 Y CB 1.676 40.170 38.460 0.057 0.000 1.294 59 Y HN 0.435 nan 8.280 nan 0.000 0.472 60 P HA 0.114 nan 4.420 nan 0.000 0.263 60 P C 0.621 177.980 177.300 0.098 0.000 1.195 60 P CA 2.248 65.415 63.100 0.111 0.000 0.762 60 P CB 0.405 32.165 31.700 0.100 0.000 0.799 61 G N 3.090 111.926 108.800 0.060 0.000 2.358 61 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.224 61 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.224 61 G C 0.003 174.919 174.900 0.027 0.000 1.073 61 G CA 0.140 45.264 45.100 0.041 0.000 0.635 61 G HN 0.648 nan 8.290 nan 0.000 0.509 62 Q N 0.632 120.463 119.800 0.052 0.000 2.943 62 Q HA 0.669 5.009 4.340 -0.000 0.000 0.327 62 Q C 0.021 176.007 176.000 -0.023 0.000 0.937 62 Q CA -0.944 54.862 55.803 0.005 0.000 0.914 62 Q CB 1.168 29.934 28.738 0.047 0.000 1.339 62 Q HN 0.329 nan 8.270 nan 0.000 0.417 63 R N 0.319 120.792 120.500 -0.044 0.000 2.553 63 R HA 0.290 4.630 4.340 -0.000 0.000 0.263 63 R C -0.057 176.167 176.300 -0.127 0.000 1.066 63 R CA -0.542 55.555 56.100 -0.006 0.000 1.135 63 R CB 0.295 30.627 30.300 0.055 0.000 1.148 63 R HN 0.498 nan 8.270 nan 0.000 0.558 64 Y N -1.068 119.178 120.300 -0.091 0.000 2.444 64 Y HA 0.241 4.791 4.550 -0.000 0.000 0.249 64 Y C -0.126 175.571 175.900 -0.338 0.000 1.134 64 Y CA 0.027 57.995 58.100 -0.220 0.000 1.261 64 Y CB 0.436 38.703 38.460 -0.321 0.000 1.143 64 Y HN 0.396 nan 8.280 nan 0.000 0.523 65 Y N -0.632 119.750 120.300 0.137 0.000 2.650 65 Y HA 0.713 5.263 4.550 -0.000 0.000 0.331 65 Y C 0.665 176.592 175.900 0.046 0.000 1.082 65 Y CA -2.005 56.145 58.100 0.084 0.000 1.171 65 Y CB 1.154 39.669 38.460 0.091 0.000 1.326 65 Y HN -0.182 nan 8.280 nan 0.000 0.513 66 G N -1.016 107.928 108.800 0.240 0.000 2.461 66 G HA2 0.483 4.443 3.960 -0.000 0.000 0.323 66 G HA3 0.483 4.443 3.960 -0.000 0.000 0.323 66 G C 0.131 175.080 174.900 0.082 0.000 1.229 66 G CA -0.404 44.767 45.100 0.118 0.000 0.941 66 G HN 1.256 nan 8.290 nan 0.000 0.477 67 G N 0.869 109.694 108.800 0.041 0.000 2.151 67 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.156 67 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.156 67 G C 0.804 175.702 174.900 -0.003 0.000 1.017 67 G CA 0.824 45.929 45.100 0.008 0.000 0.686 67 G HN 1.674 nan 8.290 nan 0.000 0.503 68 T N -2.327 112.230 114.554 0.005 0.000 3.188 68 T HA 0.329 4.679 4.350 -0.000 0.000 0.250 68 T C 1.417 176.092 174.700 -0.042 0.000 1.077 68 T CA 0.972 63.077 62.100 0.009 0.000 0.967 68 T CB 0.567 69.464 68.868 0.047 0.000 1.006 68 T HN 0.483 nan 8.240 nan 0.000 0.552 69 E N 1.091 121.208 120.200 -0.137 0.000 2.086 69 E HA -0.314 4.036 4.350 -0.000 0.000 0.200 69 E C 1.667 178.153 176.600 -0.189 0.000 1.012 69 E CA 1.751 58.022 56.400 -0.216 0.000 0.812 69 E CB -0.121 29.351 29.700 -0.380 0.000 0.743 69 E HN 0.698 nan 8.360 nan 0.000 0.453 70 H N -0.730 118.354 119.070 0.022 0.000 2.415 70 H HA -0.024 4.532 4.556 -0.000 0.000 0.297 70 H C 2.153 177.494 175.328 0.021 0.000 1.048 70 H CA 0.849 56.908 56.048 0.019 0.000 1.365 70 H CB -0.059 29.712 29.762 0.015 0.000 1.421 70 H HN 0.214 nan 8.280 nan 0.000 0.533 71 I N 1.455 122.096 120.570 0.117 0.000 2.493 71 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 71 I C 1.743 177.897 176.117 0.062 0.000 1.160 71 I CA 0.990 62.338 61.300 0.080 0.000 1.445 71 I CB -0.300 37.736 38.000 0.060 0.000 1.086 71 I HN 0.089 nan 8.210 nan 0.000 0.433 72 D N 0.277 120.707 120.400 0.050 0.000 2.183 72 D HA -0.132 4.508 4.640 -0.000 0.000 0.203 72 D C 2.041 178.372 176.300 0.052 0.000 0.969 72 D CA 0.895 54.923 54.000 0.046 0.000 0.842 72 D CB -0.027 40.790 40.800 0.029 0.000 0.957 72 D HN 0.469 nan 8.370 nan 0.000 0.484 73 E N 0.365 120.603 120.200 0.063 0.000 2.072 73 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 73 E C 2.099 178.731 176.600 0.055 0.000 0.985 73 E CA 0.258 56.696 56.400 0.064 0.000 0.801 73 E CB -0.027 29.728 29.700 0.091 0.000 0.750 73 E HN 0.092 nan 8.360 nan 0.000 0.452 74 L N 1.781 123.040 121.223 0.061 0.000 1.970 74 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 74 L C 2.426 179.319 176.870 0.039 0.000 1.071 74 L CA 2.193 57.061 54.840 0.047 0.000 0.751 74 L CB -0.455 41.635 42.059 0.050 0.000 0.889 74 L HN 0.067 nan 8.230 nan 0.000 0.432 75 E N -1.448 118.779 120.200 0.044 0.000 2.058 75 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 75 E C 1.931 178.557 176.600 0.043 0.000 0.997 75 E CA 1.981 58.408 56.400 0.045 0.000 0.801 75 E CB -0.209 29.527 29.700 0.060 0.000 0.746 75 E HN 0.578 nan 8.360 nan 0.000 0.450 76 T N 1.278 115.860 114.554 0.046 0.000 2.708 76 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 76 T C 1.752 176.467 174.700 0.026 0.000 1.037 76 T CA 1.279 63.402 62.100 0.039 0.000 1.146 76 T CB -0.378 68.514 68.868 0.041 0.000 0.865 76 T HN 0.185 nan 8.240 nan 0.000 0.435 77 L N 0.995 122.234 121.223 0.026 0.000 1.989 77 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 77 L C 2.673 179.549 176.870 0.010 0.000 1.071 77 L CA 1.706 56.556 54.840 0.017 0.000 0.749 77 L CB -1.254 40.816 42.059 0.018 0.000 0.890 77 L HN 0.389 nan 8.230 nan 0.000 0.431 78 C N -0.208 119.099 119.300 0.011 0.000 2.413 78 C HA -0.210 4.250 4.460 -0.000 0.000 0.277 78 C C 2.776 177.762 174.990 -0.007 0.000 1.265 78 C CA 1.500 60.520 59.018 0.002 0.000 1.752 78 C CB -0.942 26.799 27.740 0.002 0.000 1.998 78 C HN 0.722 nan 8.230 nan 0.000 0.489 79 Q N -0.285 119.510 119.800 -0.009 0.000 2.119 79 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 79 Q C 2.370 178.364 176.000 -0.010 0.000 0.972 79 Q CA 1.157 56.943 55.803 -0.028 0.000 0.847 79 Q CB -0.148 28.581 28.738 -0.015 0.000 0.903 79 Q HN 0.531 nan 8.270 nan 0.000 0.433 80 K N 0.952 121.354 120.400 0.003 0.000 2.057 80 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 80 K C 1.991 178.596 176.600 0.007 0.000 1.050 80 K CA 1.206 57.496 56.287 0.006 0.000 0.935 80 K CB -0.094 32.410 32.500 0.006 0.000 0.715 80 K HN 0.178 nan 8.250 nan 0.000 0.439 81 R N 0.060 120.563 120.500 0.006 0.000 2.115 81 R HA -0.018 4.322 4.340 -0.000 0.000 0.230 81 R C 2.300 178.622 176.300 0.038 0.000 1.111 81 R CA 1.035 57.137 56.100 0.003 0.000 0.976 81 R CB -0.253 30.043 30.300 -0.007 0.000 0.870 81 R HN 0.131 nan 8.270 nan 0.000 0.445 82 A N 1.380 124.240 122.820 0.067 0.000 1.873 82 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 82 A C 2.159 179.918 177.584 0.291 0.000 1.186 82 A CA 1.066 53.215 52.037 0.187 0.000 0.616 82 A CB -0.484 18.540 19.000 0.040 0.000 0.823 82 A HN 0.150 nan 8.150 nan 0.000 0.442 83 L N -1.035 120.281 121.223 0.154 0.000 2.056 83 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 83 L C 2.901 179.756 176.870 -0.026 0.000 1.078 83 L CA 1.777 56.658 54.840 0.068 0.000 0.749 83 L CB -0.641 41.435 42.059 0.029 0.000 0.901 83 L HN 0.583 nan 8.230 nan 0.000 0.433 84 Q N 0.280 120.073 119.800 -0.012 0.000 1.993 84 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 84 Q C 2.348 178.290 176.000 -0.096 0.000 0.984 84 Q CA 1.989 57.761 55.803 -0.052 0.000 0.837 84 Q CB -0.165 28.550 28.738 -0.039 0.000 0.902 84 Q HN 0.485 nan 8.270 nan 0.000 0.423 85 A N -0.271 122.496 122.820 -0.087 0.000 1.997 85 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 85 A C 1.111 178.424 177.584 -0.451 0.000 1.172 85 A CA 1.617 53.515 52.037 -0.232 0.000 0.645 85 A CB -0.716 18.161 19.000 -0.206 0.000 0.813 85 A HN 0.611 nan 8.150 nan 0.000 0.454 86 Y N -0.768 119.348 120.300 -0.306 0.000 2.571 86 Y HA 0.402 4.952 4.550 -0.000 0.000 0.275 86 Y C 1.576 177.205 175.900 -0.452 0.000 1.179 86 Y CA -0.253 57.563 58.100 -0.474 0.000 1.242 86 Y CB -0.235 37.645 38.460 -0.968 0.000 1.126 86 Y HN 0.388 nan 8.280 nan 0.000 0.524 87 G N 1.418 110.085 108.800 -0.221 0.000 2.366 87 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.299 87 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.299 87 G C -0.103 174.679 174.900 -0.197 0.000 1.020 87 G CA 0.367 45.364 45.100 -0.172 0.000 1.026 87 G HN 0.349 nan 8.290 nan 0.000 0.512 88 L N -2.163 118.915 121.223 -0.241 0.000 2.492 88 L HA 0.583 4.923 4.340 -0.000 0.000 0.263 88 L C 2.148 178.995 176.870 -0.039 0.000 1.062 88 L CA -0.775 53.927 54.840 -0.230 0.000 0.817 88 L CB 1.013 42.775 42.059 -0.496 0.000 1.441 88 L HN 0.334 nan 8.230 nan 0.000 0.493 89 C N -1.787 117.529 119.300 0.028 0.000 5.861 89 C HA -0.225 4.235 4.460 -0.000 0.000 0.325 89 C C 0.298 175.111 174.990 -0.295 0.000 2.404 89 C CA 0.578 59.542 59.018 -0.090 0.000 2.167 89 C CB -2.092 25.643 27.740 -0.008 0.000 3.197 89 C HN 0.829 nan 8.230 nan 0.000 0.285 90 W N -1.793 119.472 121.300 -0.058 0.000 3.205 90 W HA 0.704 5.364 4.660 -0.000 0.000 0.336 90 W C -0.184 176.219 176.519 -0.193 0.000 1.171 90 W CA 0.006 57.282 57.345 -0.116 0.000 1.035 90 W CB 0.738 30.136 29.460 -0.104 0.000 1.500 90 W HN 0.083 nan 8.180 nan 0.000 0.602 91 V N 1.518 121.088 119.914 -0.574 0.000 3.174 91 V HA 0.382 4.502 4.120 -0.000 0.000 0.280 91 V C -2.038 173.997 176.094 -0.098 0.000 1.554 91 V CA -0.772 61.255 62.300 -0.455 0.000 1.016 91 V CB 1.921 33.397 31.823 -0.578 0.000 1.197 91 V HN 0.558 nan 8.190 nan 0.000 0.453 92 N N 3.597 122.278 118.700 -0.033 0.000 2.407 92 N HA 0.436 5.176 4.740 -0.000 0.000 0.277 92 N C 0.001 175.481 175.510 -0.050 0.000 0.995 92 N CA 0.226 53.308 53.050 0.054 0.000 0.903 92 N CB 2.041 40.608 38.487 0.134 0.000 1.218 92 N HN 1.027 nan 8.380 nan 0.000 0.487 93 V N 1.320 121.224 119.914 -0.018 0.000 3.271 93 V HA 0.272 4.392 4.120 -0.000 0.000 0.327 93 V C 1.157 177.238 176.094 -0.023 0.000 1.389 93 V CA 0.158 62.428 62.300 -0.049 0.000 1.156 93 V CB -0.054 31.740 31.823 -0.050 0.000 1.103 93 V HN 0.560 nan 8.190 nan 0.000 0.453 94 Q N 0.513 120.307 119.800 -0.010 0.000 2.424 94 Q HA 0.196 4.536 4.340 -0.000 0.000 0.204 94 Q C -1.695 174.199 176.000 -0.177 0.000 0.933 94 Q CA -0.683 55.078 55.803 -0.070 0.000 0.929 94 Q CB -0.509 28.182 28.738 -0.077 0.000 1.037 94 Q HN 0.552 nan 8.270 nan 0.000 0.511 95 P HA -0.137 nan 4.420 nan 0.000 0.262 95 P C -0.410 176.829 177.300 -0.102 0.000 1.182 95 P CA 0.887 63.881 63.100 -0.176 0.000 0.761 95 P CB 0.165 31.823 31.700 -0.071 0.000 0.795 96 Y N 0.385 120.620 120.300 -0.107 0.000 2.274 96 Y HA -0.085 4.465 4.550 -0.000 0.000 0.290 96 Y C 1.594 177.457 175.900 -0.062 0.000 1.145 96 Y CA 0.532 58.532 58.100 -0.167 0.000 1.203 96 Y CB 0.262 38.598 38.460 -0.207 0.000 0.984 96 Y HN 0.375 nan 8.280 nan 0.000 0.533 97 S N -2.467 113.317 115.700 0.141 0.000 2.755 97 S HA 0.421 4.891 4.470 -0.000 0.000 0.286 97 S C 0.883 175.559 174.600 0.127 0.000 1.207 97 S CA -0.213 58.073 58.200 0.143 0.000 0.892 97 S CB 0.397 63.681 63.200 0.141 0.000 1.240 97 S HN 0.179 nan 8.310 nan 0.000 0.525 98 G N 1.210 110.103 108.800 0.155 0.000 2.404 98 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.214 98 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.214 98 G C 1.385 176.318 174.900 0.056 0.000 1.189 98 G CA 1.291 46.435 45.100 0.073 0.000 0.789 98 G HN 0.608 nan 8.290 nan 0.000 0.533 99 S N 1.820 117.582 115.700 0.103 0.000 2.383 99 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 99 S C 0.024 174.713 174.600 0.148 0.000 1.030 99 S CA 1.552 59.842 58.200 0.151 0.000 1.002 99 S CB -0.883 62.438 63.200 0.200 0.000 0.829 99 S HN 0.301 nan 8.310 nan 0.000 0.467 100 P HA 0.039 nan 4.420 nan 0.000 0.218 100 P C 1.467 178.811 177.300 0.073 0.000 1.149 100 P CA 1.242 64.405 63.100 0.105 0.000 0.817 100 P CB -0.093 31.655 31.700 0.080 0.000 0.785 101 A N -0.140 122.695 122.820 0.025 0.000 1.877 101 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 101 A C 2.147 179.669 177.584 -0.103 0.000 1.186 101 A CA 1.930 53.951 52.037 -0.027 0.000 0.620 101 A CB -1.477 17.510 19.000 -0.022 0.000 0.822 101 A HN 0.114 nan 8.150 nan 0.000 0.443 102 N N -0.845 117.775 118.700 -0.134 0.000 2.058 102 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 102 N C 1.430 176.496 175.510 -0.739 0.000 1.037 102 N CA 1.528 54.314 53.050 -0.440 0.000 0.848 102 N CB -0.720 37.624 38.487 -0.238 0.000 1.021 102 N HN 0.493 nan 8.380 nan 0.000 0.422 103 F N 1.531 121.296 119.950 -0.308 0.000 2.202 103 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 103 F C 2.142 177.903 175.800 -0.065 0.000 1.082 103 F CA 1.219 59.187 58.000 -0.054 0.000 1.313 103 F CB -0.143 38.931 39.000 0.123 0.000 1.024 103 F HN 0.055 nan 8.300 nan 0.000 0.495 104 A N -0.656 122.192 122.820 0.048 0.000 1.898 104 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 104 A C 2.285 179.809 177.584 -0.101 0.000 1.181 104 A CA 1.744 53.800 52.037 0.030 0.000 0.620 104 A CB -1.255 17.757 19.000 0.020 0.000 0.819 104 A HN 0.206 nan 8.150 nan 0.000 0.442 105 V N -0.887 118.883 119.914 -0.240 0.000 2.407 105 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 105 V C 2.432 178.403 176.094 -0.206 0.000 1.055 105 V CA 1.866 64.019 62.300 -0.245 0.000 1.049 105 V CB -1.074 30.569 31.823 -0.300 0.000 0.662 105 V HN 0.651 nan 8.190 nan 0.000 0.455 106 Y N 0.757 120.891 120.300 -0.278 0.000 2.145 106 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 106 Y C 2.822 178.620 175.900 -0.171 0.000 1.145 106 Y CA 1.459 59.284 58.100 -0.458 0.000 1.148 106 Y CB -1.706 36.035 38.460 -1.198 0.000 0.981 106 Y HN 0.196 nan 8.280 nan 0.000 0.507 107 T N 0.028 114.610 114.554 0.046 0.000 2.788 107 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 107 T C 2.205 176.964 174.700 0.100 0.000 1.044 107 T CA 1.384 63.582 62.100 0.162 0.000 1.139 107 T CB -0.544 68.408 68.868 0.139 0.000 0.867 107 T HN 0.427 nan 8.240 nan 0.000 0.454 108 A N 0.842 123.681 122.820 0.032 0.000 1.897 108 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 108 A C 2.120 179.707 177.584 0.005 0.000 1.181 108 A CA 0.995 53.032 52.037 -0.001 0.000 0.620 108 A CB -0.410 18.555 19.000 -0.058 0.000 0.821 108 A HN 0.495 nan 8.150 nan 0.000 0.443 109 L N -1.091 120.138 121.223 0.009 0.000 2.515 109 L HA 0.183 4.523 4.340 -0.000 0.000 0.223 109 L C -0.420 176.546 176.870 0.159 0.000 1.079 109 L CA 0.030 54.898 54.840 0.047 0.000 0.857 109 L CB 0.449 42.450 42.059 -0.098 0.000 1.050 109 L HN 0.038 nan 8.230 nan 0.000 0.476 110 V N 0.835 120.856 119.914 0.179 0.000 2.325 110 V HA 0.193 4.313 4.120 -0.000 0.000 0.280 110 V C 0.635 176.894 176.094 0.275 0.000 1.016 110 V CA -0.563 61.878 62.300 0.234 0.000 0.818 110 V CB 1.295 33.266 31.823 0.246 0.000 1.019 110 V HN 0.109 nan 8.190 nan 0.000 0.434 111 E N 2.691 122.980 120.200 0.149 0.000 1.984 111 E HA -0.190 4.160 4.350 -0.000 0.000 0.203 111 E C 1.420 178.001 176.600 -0.032 0.000 0.998 111 E CA 1.437 57.877 56.400 0.067 0.000 0.865 111 E CB -0.303 29.423 29.700 0.043 0.000 0.806 111 E HN 0.791 nan 8.360 nan 0.000 0.504 112 H N -0.100 118.820 119.070 -0.250 0.000 3.296 112 H HA -0.190 4.366 4.556 0.000 0.000 0.292 112 H C 1.064 176.389 175.328 -0.006 0.000 1.000 112 H CA 1.041 57.037 56.048 -0.087 0.000 1.214 112 H CB -1.919 27.803 29.762 -0.068 0.000 1.336 112 H HN 0.288 nan 8.280 nan 0.000 0.326 116 I N 1.886 122.594 120.570 0.230 0.000 2.569 116 I HA 0.730 4.900 4.170 -0.000 0.000 0.296 116 I C -0.226 176.015 176.117 0.208 0.000 1.028 116 I CA -0.805 60.568 61.300 0.122 0.000 1.082 116 I CB 1.994 39.896 38.000 -0.163 0.000 1.264 116 I HN 0.578 nan 8.210 nan 0.000 0.429 117 M N 4.648 124.354 119.600 0.178 0.000 2.253 117 M HA 0.724 5.204 4.480 -0.000 0.000 0.314 117 M C 0.183 176.555 176.300 0.119 0.000 1.019 117 M CA -0.523 54.877 55.300 0.167 0.000 0.932 117 M CB 1.858 34.617 32.600 0.266 0.000 1.606 117 M HN 0.995 nan 8.290 nan 0.000 0.430 118 G N 2.093 110.825 108.800 -0.113 0.000 2.690 118 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 118 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 118 G C -1.939 172.378 174.900 -0.973 0.000 1.403 118 G CA -0.840 44.030 45.100 -0.384 0.000 0.864 118 G HN 0.596 nan 8.290 nan 0.000 0.480 119 L N 1.016 121.569 121.223 -1.116 0.000 2.540 119 L HA 0.240 4.580 4.340 -0.000 0.000 0.276 119 L C 0.358 176.969 176.870 -0.432 0.000 1.212 119 L CA -0.398 53.882 54.840 -0.934 0.000 0.893 119 L CB 0.380 42.151 42.059 -0.479 0.000 1.138 119 L HN 0.511 nan 8.230 nan 0.000 0.491 120 D N 3.024 123.217 120.400 -0.345 0.000 2.472 120 D HA -0.061 4.579 4.640 -0.000 0.000 0.237 120 D C 1.106 177.322 176.300 -0.140 0.000 1.141 120 D CA 0.035 53.919 54.000 -0.193 0.000 0.875 120 D CB 0.821 41.538 40.800 -0.139 0.000 1.192 120 D HN 0.588 nan 8.370 nan 0.000 0.450 121 L N 5.626 126.785 121.223 -0.107 0.000 1.971 121 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 121 L C -0.806 176.020 176.870 -0.073 0.000 1.072 121 L CA 1.935 56.720 54.840 -0.091 0.000 0.758 121 L CB -1.266 40.743 42.059 -0.083 0.000 0.889 121 L HN 0.574 nan 8.230 nan 0.000 0.433 122 P HA -0.113 nan 4.420 nan 0.000 0.223 122 P C 0.136 177.413 177.300 -0.038 0.000 1.144 122 P CA 1.272 64.347 63.100 -0.043 0.000 0.783 122 P CB -0.049 31.630 31.700 -0.036 0.000 0.771 123 D N -2.071 118.296 120.400 -0.055 0.000 2.358 123 D HA 0.265 4.905 4.640 -0.000 0.000 0.224 123 D C 1.402 177.674 176.300 -0.046 0.000 1.123 123 D CA 0.384 54.357 54.000 -0.045 0.000 0.833 123 D CB -0.346 40.415 40.800 -0.066 0.000 0.946 123 D HN 0.086 nan 8.370 nan 0.000 0.505 124 G N -0.216 108.555 108.800 -0.048 0.000 2.148 124 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.203 124 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.203 124 G C 0.717 175.580 174.900 -0.063 0.000 0.993 124 G CA -0.286 44.790 45.100 -0.039 0.000 0.661 124 G HN 0.581 nan 8.290 nan 0.000 0.518 125 G N -1.034 107.715 108.800 -0.085 0.000 2.562 125 G HA2 0.535 4.495 3.960 -0.000 0.000 0.275 125 G HA3 0.535 4.495 3.960 -0.000 0.000 0.275 125 G C -0.330 174.509 174.900 -0.103 0.000 1.196 125 G CA -0.076 44.982 45.100 -0.071 0.000 0.908 125 G HN 0.482 nan 8.290 nan 0.000 0.524 126 H N 0.289 119.136 119.070 -0.372 0.000 2.533 126 H HA 0.253 4.809 4.556 -0.000 0.000 0.343 126 H C 1.360 176.528 175.328 -0.266 0.000 1.160 126 H CA -0.708 55.108 56.048 -0.387 0.000 1.218 126 H CB 1.638 31.037 29.762 -0.606 0.000 1.566 126 H HN 0.281 nan 8.280 nan 0.000 0.522 127 L N 1.955 122.800 121.223 -0.629 0.000 2.021 127 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 127 L C 2.508 179.402 176.870 0.040 0.000 1.074 127 L CA 2.207 56.890 54.840 -0.262 0.000 0.760 127 L CB -0.813 41.069 42.059 -0.295 0.000 0.889 127 L HN 0.718 nan 8.230 nan 0.000 0.433 128 T N -4.555 110.190 114.554 0.319 0.000 3.139 128 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 128 T C 1.092 176.108 174.700 0.526 0.000 1.164 128 T CA 0.932 63.309 62.100 0.462 0.000 1.075 128 T CB -0.714 68.465 68.868 0.518 0.000 0.904 128 T HN 0.534 nan 8.240 nan 0.000 0.540 129 H N 0.851 120.051 119.070 0.216 0.000 2.520 129 H HA 0.484 5.040 4.556 -0.000 0.000 0.284 129 H C 1.210 176.522 175.328 -0.026 0.000 1.037 129 H CA -0.485 55.620 56.048 0.096 0.000 1.168 129 H CB 0.135 29.931 29.762 0.056 0.000 1.497 129 H HN 0.625 nan 8.280 nan 0.000 0.547 130 G N -0.048 108.814 108.800 0.102 0.000 2.712 130 G HA2 0.157 4.117 3.960 -0.000 0.000 0.686 130 G HA3 0.157 4.117 3.960 -0.000 0.000 0.686 130 G C -0.955 173.954 174.900 0.016 0.000 1.181 130 G CA -0.497 44.622 45.100 0.032 0.000 0.762 130 G HN 0.465 nan 8.290 nan 0.000 0.641 131 F N 1.215 121.173 119.950 0.013 0.000 2.770 131 F HA 0.805 5.332 4.527 -0.000 0.000 0.334 131 F C -0.165 175.638 175.800 0.005 0.000 1.116 131 F CA -0.005 57.990 58.000 -0.009 0.000 1.152 131 F CB 0.540 39.525 39.000 -0.025 0.000 1.418 131 F HN 1.702 nan 8.300 nan 0.000 0.618 132 M N 1.922 121.520 119.600 -0.003 0.000 2.843 132 M HA 0.821 5.301 4.480 -0.000 0.000 0.273 132 M C 0.157 176.455 176.300 -0.002 0.000 1.286 132 M CA -0.179 55.126 55.300 0.008 0.000 0.807 132 M CB 2.021 34.634 32.600 0.022 0.000 1.684 132 M HN 1.077 nan 8.290 nan 0.000 0.458 133 T N -3.199 111.357 114.554 0.004 0.000 3.010 133 T HA 0.417 4.767 4.350 -0.000 0.000 0.252 133 T C 0.099 174.801 174.700 0.004 0.000 0.963 133 T CA -0.180 61.920 62.100 -0.000 0.000 0.952 133 T CB 0.241 69.109 68.868 0.001 0.000 1.182 133 T HN 0.688 nan 8.240 nan 0.000 0.495 134 K N 1.726 122.148 120.400 0.036 0.000 2.413 134 K HA 0.563 4.883 4.320 -0.000 0.000 0.257 134 K C 0.722 177.347 176.600 0.042 0.000 0.946 134 K CA -0.482 55.831 56.287 0.043 0.000 0.823 134 K CB 2.507 35.044 32.500 0.061 0.000 1.109 134 K HN 0.305 nan 8.250 nan 0.000 0.427 135 I N -1.587 119.003 120.570 0.034 0.000 2.585 135 I HA 0.026 4.196 4.170 -0.000 0.000 0.254 135 I C 0.836 176.979 176.117 0.044 0.000 1.129 135 I CA 0.411 61.729 61.300 0.029 0.000 1.455 135 I CB 0.418 38.425 38.000 0.011 0.000 1.111 135 I HN 0.299 nan 8.210 nan 0.000 0.433 136 S N 1.388 117.123 115.700 0.059 0.000 2.541 136 S HA 0.617 5.087 4.470 -0.000 0.000 0.283 136 S C 0.884 175.573 174.600 0.149 0.000 1.196 136 S CA -0.264 57.992 58.200 0.093 0.000 1.062 136 S CB 1.394 64.647 63.200 0.090 0.000 1.009 136 S HN 0.445 nan 8.310 nan 0.000 0.502 137 A N 4.119 127.053 122.820 0.190 0.000 2.004 137 A HA 0.131 4.451 4.320 -0.000 0.000 0.212 137 A C 1.738 179.595 177.584 0.455 0.000 1.442 137 A CA 1.031 53.236 52.037 0.278 0.000 1.450 137 A CB -1.763 17.376 19.000 0.231 0.000 0.749 137 A HN 1.420 nan 8.150 nan 0.000 0.591 138 S N -1.329 114.487 115.700 0.194 0.000 2.467 138 S HA -0.276 4.194 4.470 -0.000 0.000 0.339 138 S C 1.061 175.753 174.600 0.154 0.000 1.344 138 S CA 2.121 60.408 58.200 0.146 0.000 1.169 138 S CB -0.901 62.355 63.200 0.093 0.000 0.926 138 S HN 0.708 nan 8.310 nan 0.000 0.678 139 I N 0.741 121.418 120.570 0.179 0.000 3.810 139 I HA 0.160 4.330 4.170 -0.000 0.000 0.322 139 I C 0.380 176.539 176.117 0.070 0.000 1.288 139 I CA -0.452 60.923 61.300 0.126 0.000 1.143 139 I CB -0.323 37.749 38.000 0.121 0.000 1.012 139 I HN 0.157 nan 8.210 nan 0.000 0.423 140 F N 1.951 121.869 119.950 -0.054 0.000 1.893 140 F HA -0.269 4.258 4.527 -0.000 0.000 0.191 140 F C 1.160 176.971 175.800 0.017 0.000 0.551 140 F CA 0.910 58.869 58.000 -0.067 0.000 0.755 140 F CB -0.029 38.877 39.000 -0.157 0.000 0.782 140 F HN 0.158 nan 8.300 nan 0.000 0.646 141 E N 1.279 121.625 120.200 0.242 0.000 2.014 141 E HA 0.246 4.596 4.350 -0.000 0.000 0.275 141 E C -0.378 176.423 176.600 0.335 0.000 0.997 141 E CA -0.319 56.231 56.400 0.250 0.000 0.804 141 E CB 1.167 30.999 29.700 0.220 0.000 1.090 141 E HN 0.478 nan 8.360 nan 0.000 0.401 142 S N 2.737 118.583 115.700 0.243 0.000 2.509 142 S HA 0.716 5.186 4.470 -0.000 0.000 0.297 142 S C 0.014 174.623 174.600 0.015 0.000 1.118 142 S CA -0.882 57.416 58.200 0.163 0.000 1.074 142 S CB 1.725 64.949 63.200 0.041 0.000 1.038 142 S HN 0.478 nan 8.310 nan 0.000 0.498 143 M N 2.951 122.420 119.600 -0.218 0.000 2.327 143 M HA 0.655 5.135 4.480 -0.000 0.000 0.298 143 M C -0.754 175.357 176.300 -0.316 0.000 1.065 143 M CA -0.564 54.425 55.300 -0.518 0.000 0.916 143 M CB 1.954 33.686 32.600 -1.446 0.000 1.630 143 M HN 1.003 nan 8.290 nan 0.000 0.442 144 A N 3.344 126.023 122.820 -0.234 0.000 2.264 144 A HA 0.737 5.057 4.320 -0.000 0.000 0.304 144 A C -1.559 175.943 177.584 -0.138 0.000 1.100 144 A CA -0.379 51.529 52.037 -0.216 0.000 0.839 144 A CB 0.491 19.369 19.000 -0.202 0.000 1.121 144 A HN 0.834 nan 8.150 nan 0.000 0.496 145 Y N -0.839 119.383 120.300 -0.130 0.000 2.393 145 Y HA 0.737 5.287 4.550 -0.000 0.000 0.341 145 Y C -0.218 175.604 175.900 -0.130 0.000 0.988 145 Y CA -1.214 56.805 58.100 -0.135 0.000 1.078 145 Y CB 1.044 39.415 38.460 -0.149 0.000 1.203 145 Y HN 0.612 nan 8.280 nan 0.000 0.453 146 K N 2.470 122.913 120.400 0.072 0.000 2.210 146 K HA 0.844 5.164 4.320 -0.000 0.000 0.236 146 K C -0.677 175.944 176.600 0.036 0.000 1.016 146 K CA -0.880 55.413 56.287 0.009 0.000 0.913 146 K CB 1.504 33.999 32.500 -0.008 0.000 1.141 146 K HN 0.760 nan 8.250 nan 0.000 0.462 147 V N 1.079 121.003 119.914 0.016 0.000 2.547 147 V HA 0.177 4.297 4.120 -0.000 0.000 0.299 147 V C 0.401 176.537 176.094 0.070 0.000 1.040 147 V CA -0.922 61.409 62.300 0.052 0.000 0.913 147 V CB 1.259 33.122 31.823 0.067 0.000 0.992 147 V HN 0.719 nan 8.190 nan 0.000 0.449 148 N N 2.093 120.857 118.700 0.106 0.000 2.257 148 N HA -0.148 4.592 4.740 -0.000 0.000 0.239 148 N C 1.215 176.774 175.510 0.082 0.000 1.299 148 N CA 1.224 54.332 53.050 0.096 0.000 0.848 148 N CB 0.281 38.848 38.487 0.133 0.000 0.992 148 N HN 0.901 nan 8.380 nan 0.000 0.437 149 D N -2.963 117.472 120.400 0.058 0.000 7.249 149 D HA -0.286 4.354 4.640 -0.000 0.000 0.176 149 D C 1.286 177.635 176.300 0.082 0.000 2.222 149 D CA 2.056 56.090 54.000 0.057 0.000 0.608 149 D CB -1.692 39.137 40.800 0.049 0.000 0.450 149 D HN 0.828 nan 8.370 nan 0.000 0.915 150 T N -5.791 108.837 114.554 0.123 0.000 2.958 150 T HA 0.476 4.826 4.350 -0.000 0.000 0.256 150 T C 1.990 176.794 174.700 0.174 0.000 0.983 150 T CA 0.890 63.114 62.100 0.208 0.000 0.924 150 T CB 0.929 69.989 68.868 0.321 0.000 1.136 150 T HN 1.420 nan 8.240 nan 0.000 0.506 151 G N 0.744 109.601 108.800 0.095 0.000 2.162 151 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 151 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 151 G C -0.184 174.701 174.900 -0.026 0.000 0.976 151 G CA 0.330 45.424 45.100 -0.010 0.000 0.655 151 G HN 0.639 nan 8.290 nan 0.000 0.533 152 Y N -0.194 120.204 120.300 0.163 0.000 2.419 152 Y HA 0.646 5.196 4.550 -0.000 0.000 0.328 152 Y C 1.400 177.438 175.900 0.230 0.000 1.162 152 Y CA -1.068 57.188 58.100 0.260 0.000 1.174 152 Y CB 0.865 39.434 38.460 0.182 0.000 1.228 152 Y HN 0.130 nan 8.280 nan 0.000 0.473 153 I N 2.399 123.222 120.570 0.422 0.000 2.710 153 I HA -0.086 4.084 4.170 -0.000 0.000 0.286 153 I C 0.282 176.438 176.117 0.064 0.000 1.181 153 I CA 0.456 61.782 61.300 0.043 0.000 1.430 153 I CB 0.337 38.121 38.000 -0.360 0.000 1.367 153 I HN 0.559 nan 8.210 nan 0.000 0.577 154 D N 6.238 126.621 120.400 -0.029 0.000 2.563 154 D HA 0.062 4.702 4.640 -0.000 0.000 0.222 154 D C 0.763 177.026 176.300 -0.063 0.000 1.145 154 D CA -0.169 53.846 54.000 0.024 0.000 1.001 154 D CB 0.141 40.955 40.800 0.025 0.000 1.049 154 D HN 0.320 nan 8.370 nan 0.000 0.515 155 Y N 0.494 120.760 120.300 -0.058 0.000 2.465 155 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 155 Y C 1.975 177.819 175.900 -0.093 0.000 1.150 155 Y CA 0.781 58.810 58.100 -0.117 0.000 1.293 155 Y CB 0.070 38.469 38.460 -0.103 0.000 0.977 155 Y HN 0.308 nan 8.280 nan 0.000 0.556 156 D N -0.424 120.025 120.400 0.082 0.000 2.120 156 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 156 D C 2.192 178.492 176.300 0.001 0.000 0.972 156 D CA 0.907 54.928 54.000 0.036 0.000 0.837 156 D CB -0.182 40.638 40.800 0.033 0.000 0.989 156 D HN 0.137 nan 8.370 nan 0.000 0.469 157 R N 0.896 121.391 120.500 -0.008 0.000 2.189 157 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 157 R C 2.009 178.285 176.300 -0.040 0.000 1.092 157 R CA 0.473 56.563 56.100 -0.017 0.000 0.989 157 R CB -0.657 29.639 30.300 -0.008 0.000 0.876 157 R HN 0.147 nan 8.270 nan 0.000 0.457 158 L N 0.441 121.610 121.223 -0.091 0.000 2.072 158 L HA 0.036 4.376 4.340 -0.000 0.000 0.205 158 L C 2.017 178.835 176.870 -0.086 0.000 1.079 158 L CA 1.931 56.684 54.840 -0.145 0.000 0.752 158 L CB -0.705 41.112 42.059 -0.402 0.000 0.906 158 L HN 0.316 nan 8.230 nan 0.000 0.436 159 E N -0.456 119.708 120.200 -0.061 0.000 2.085 159 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 159 E C 1.937 178.528 176.600 -0.016 0.000 0.994 159 E CA 1.772 58.157 56.400 -0.025 0.000 0.801 159 E CB -0.031 29.666 29.700 -0.004 0.000 0.743 159 E HN 0.671 nan 8.360 nan 0.000 0.453 160 E N -0.030 120.161 120.200 -0.016 0.000 2.028 160 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 160 E C 2.006 178.596 176.600 -0.017 0.000 0.984 160 E CA 0.988 57.381 56.400 -0.012 0.000 0.800 160 E CB -0.107 29.588 29.700 -0.008 0.000 0.758 160 E HN 0.206 nan 8.360 nan 0.000 0.448 161 N N 0.919 119.609 118.700 -0.017 0.000 2.289 161 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 161 N C 1.512 177.028 175.510 0.010 0.000 1.016 161 N CA 1.118 54.161 53.050 -0.012 0.000 0.872 161 N CB -0.268 38.205 38.487 -0.023 0.000 0.973 161 N HN 0.146 nan 8.380 nan 0.000 0.433 162 A N 0.631 123.457 122.820 0.010 0.000 2.067 162 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 162 A C 2.110 179.671 177.584 -0.039 0.000 1.158 162 A CA 0.898 52.958 52.037 0.039 0.000 0.661 162 A CB -0.218 18.801 19.000 0.031 0.000 0.801 162 A HN 0.206 nan 8.150 nan 0.000 0.452 163 R N -0.855 119.604 120.500 -0.068 0.000 2.193 163 R HA 0.151 4.491 4.340 -0.000 0.000 0.213 163 R C 1.537 177.653 176.300 -0.307 0.000 1.055 163 R CA 0.848 56.870 56.100 -0.129 0.000 0.995 163 R CB -0.190 30.082 30.300 -0.047 0.000 0.893 163 R HN 0.495 nan 8.270 nan 0.000 0.459 164 L N -1.421 119.674 121.223 -0.214 0.000 2.298 164 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 164 L C 1.807 178.545 176.870 -0.220 0.000 1.084 164 L CA 0.372 55.095 54.840 -0.195 0.000 0.816 164 L CB -0.132 41.910 42.059 -0.029 0.000 0.967 164 L HN 0.067 nan 8.230 nan 0.000 0.460 165 F N -0.003 119.774 119.950 -0.287 0.000 2.416 165 F HA 0.041 4.568 4.527 -0.000 0.000 0.296 165 F C 0.804 176.571 175.800 -0.055 0.000 1.099 165 F CA 0.244 58.169 58.000 -0.125 0.000 1.427 165 F CB 0.081 39.056 39.000 -0.042 0.000 1.079 165 F HN 0.147 nan 8.300 nan 0.000 0.536 166 H N -0.160 118.916 119.070 0.010 0.000 2.765 166 H HA -0.102 4.454 4.556 -0.000 0.000 0.332 166 H C -2.269 172.960 175.328 -0.165 0.000 1.180 166 H CA 0.378 56.374 56.048 -0.085 0.000 1.142 166 H CB -2.266 27.423 29.762 -0.123 0.000 1.576 166 H HN 0.228 nan 8.280 nan 0.000 0.420 167 P HA 0.155 nan 4.420 nan 0.000 0.271 167 P C 0.876 178.209 177.300 0.054 0.000 1.216 167 P CA 0.361 63.506 63.100 0.075 0.000 0.776 167 P CB 0.869 32.714 31.700 0.241 0.000 0.881 168 K N 2.933 123.362 120.400 0.047 0.000 2.314 168 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 168 K C 0.916 177.587 176.600 0.119 0.000 1.045 168 K CA 0.792 57.112 56.287 0.056 0.000 0.988 168 K CB -0.125 32.416 32.500 0.069 0.000 0.783 168 K HN 0.619 nan 8.250 nan 0.000 0.484 169 L N -0.313 120.999 121.223 0.148 0.000 2.482 169 L HA 0.640 4.980 4.340 -0.000 0.000 0.263 169 L C -1.727 175.248 176.870 0.175 0.000 0.957 169 L CA -1.007 53.951 54.840 0.197 0.000 0.836 169 L CB 2.161 44.352 42.059 0.219 0.000 1.324 169 L HN 0.159 nan 8.230 nan 0.000 0.406 170 I N 5.002 125.686 120.570 0.190 0.000 2.433 170 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 170 I C -0.517 175.699 176.117 0.165 0.000 1.001 170 I CA -0.603 60.807 61.300 0.183 0.000 1.119 170 I CB 2.076 40.176 38.000 0.167 0.000 1.289 170 I HN 0.490 nan 8.210 nan 0.000 0.438 171 I N 5.207 125.855 120.570 0.129 0.000 2.353 171 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 171 I C 0.331 176.495 176.117 0.078 0.000 0.992 171 I CA -0.332 60.975 61.300 0.011 0.000 1.268 171 I CB 1.569 39.405 38.000 -0.273 0.000 1.387 171 I HN 0.603 nan 8.210 nan 0.000 0.478 172 A N 5.375 128.252 122.820 0.096 0.000 2.644 172 A HA 0.808 5.128 4.320 -0.000 0.000 0.343 172 A C 0.027 177.724 177.584 0.188 0.000 1.324 172 A CA -0.356 51.794 52.037 0.189 0.000 0.846 172 A CB 0.224 19.441 19.000 0.362 0.000 1.128 172 A HN 0.913 nan 8.150 nan 0.000 0.484 173 G N 0.554 109.438 108.800 0.140 0.000 2.596 173 G HA2 0.617 4.577 3.960 -0.000 0.000 0.296 173 G HA3 0.617 4.577 3.960 -0.000 0.000 0.296 173 G C -0.764 174.290 174.900 0.258 0.000 1.513 173 G CA 0.197 45.427 45.100 0.217 0.000 0.851 173 G HN 1.202 nan 8.290 nan 0.000 0.548 174 T N -1.867 112.807 114.554 0.199 0.000 2.901 174 T HA 0.750 5.100 4.350 -0.000 0.000 0.293 174 T C 0.492 175.207 174.700 0.025 0.000 1.084 174 T CA -0.152 62.011 62.100 0.104 0.000 1.008 174 T CB 2.033 70.945 68.868 0.074 0.000 1.170 174 T HN 0.464 nan 8.240 nan 0.000 0.509 175 S N -0.563 115.095 115.700 -0.070 0.000 2.524 175 S HA 0.272 4.742 4.470 -0.000 0.000 0.222 175 S C 0.356 174.718 174.600 -0.396 0.000 1.040 175 S CA -0.250 57.817 58.200 -0.223 0.000 0.915 175 S CB 0.242 63.470 63.200 0.046 0.000 0.831 175 S HN 0.910 nan 8.310 nan 0.000 0.492 176 C N 1.910 121.106 119.300 -0.173 0.000 3.430 176 C HA 0.590 5.050 4.460 -0.000 0.000 0.268 176 C C -1.845 173.165 174.990 0.034 0.000 1.101 176 C CA -0.458 58.493 59.018 -0.111 0.000 1.286 176 C CB -0.813 26.890 27.740 -0.063 0.000 1.795 176 C HN 0.477 nan 8.230 nan 0.000 0.569 177 Y N 3.229 123.441 120.300 -0.147 0.000 2.298 177 Y HA 0.384 4.934 4.550 -0.000 0.000 0.322 177 Y C 0.793 176.634 175.900 -0.097 0.000 1.138 177 Y CA -0.004 58.031 58.100 -0.108 0.000 1.127 177 Y CB 1.734 40.155 38.460 -0.064 0.000 1.178 177 Y HN 0.512 nan 8.280 nan 0.000 0.428 178 S N 3.974 119.458 115.700 -0.361 0.000 2.607 178 S HA 0.239 4.709 4.470 -0.000 0.000 0.224 178 S C 0.445 174.841 174.600 -0.340 0.000 0.969 178 S CA 0.065 58.085 58.200 -0.301 0.000 0.927 178 S CB -0.102 62.937 63.200 -0.268 0.000 0.772 178 S HN 0.439 nan 8.310 nan 0.000 0.533 179 R N 1.503 121.631 120.500 -0.621 0.000 2.856 179 R HA 0.477 4.817 4.340 -0.000 0.000 0.258 179 R C -0.540 175.750 176.300 -0.016 0.000 1.066 179 R CA -0.848 55.034 56.100 -0.362 0.000 1.045 179 R CB 0.137 30.137 30.300 -0.500 0.000 1.178 179 R HN 0.211 nan 8.270 nan 0.000 0.499 180 N N 0.324 119.070 118.700 0.077 0.000 2.530 180 N HA 0.219 4.959 4.740 -0.000 0.000 0.273 180 N C 0.002 175.602 175.510 0.149 0.000 1.173 180 N CA 0.015 53.138 53.050 0.121 0.000 0.967 180 N CB 0.738 39.277 38.487 0.087 0.000 1.109 180 N HN 0.333 nan 8.380 nan 0.000 0.453 181 L N 0.407 121.616 121.223 -0.023 0.000 2.399 181 L HA 0.327 4.667 4.340 -0.000 0.000 0.266 181 L C 0.682 177.325 176.870 -0.379 0.000 1.114 181 L CA -0.758 53.982 54.840 -0.167 0.000 0.804 181 L CB 0.421 42.181 42.059 -0.498 0.000 1.146 181 L HN 0.517 nan 8.230 nan 0.000 0.451 182 D N 0.118 120.385 120.400 -0.223 0.000 2.522 182 D HA 0.182 4.822 4.640 -0.000 0.000 0.218 182 D C 0.774 176.896 176.300 -0.297 0.000 1.149 182 D CA 0.112 53.899 54.000 -0.355 0.000 0.981 182 D CB 0.070 40.448 40.800 -0.704 0.000 1.041 182 D HN 0.584 nan 8.370 nan 0.000 0.518 183 Y N 1.267 121.469 120.300 -0.163 0.000 2.128 183 Y HA -0.141 4.409 4.550 0.000 0.000 0.284 183 Y C 2.573 178.209 175.900 -0.441 0.000 1.154 183 Y CA 1.180 59.143 58.100 -0.228 0.000 1.149 183 Y CB -0.187 38.169 38.460 -0.175 0.000 0.976 183 Y HN 0.425 nan 8.280 nan 0.000 0.505 184 G N -0.033 108.346 108.800 -0.702 0.000 2.469 184 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.219 184 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.219 184 G C 1.646 176.465 174.900 -0.135 0.000 1.150 184 G CA 1.416 46.233 45.100 -0.471 0.000 0.763 184 G HN 0.225 nan 8.290 nan 0.000 0.561 185 R N 0.467 120.873 120.500 -0.156 0.000 2.075 185 R HA 0.166 4.506 4.340 -0.000 0.000 0.232 185 R C 2.547 178.854 176.300 0.011 0.000 1.126 185 R CA 0.990 57.038 56.100 -0.087 0.000 0.963 185 R CB -0.853 29.325 30.300 -0.202 0.000 0.858 185 R HN 0.390 nan 8.270 nan 0.000 0.435 186 L N 0.261 121.512 121.223 0.046 0.000 2.131 186 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 186 L C 2.517 179.444 176.870 0.095 0.000 1.092 186 L CA 1.451 56.343 54.840 0.085 0.000 0.759 186 L CB -0.413 41.713 42.059 0.112 0.000 0.903 186 L HN 0.179 nan 8.230 nan 0.000 0.435 187 R N 1.264 121.823 120.500 0.098 0.000 2.073 187 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 187 R C 2.438 178.806 176.300 0.113 0.000 1.120 187 R CA 2.125 58.303 56.100 0.129 0.000 0.967 187 R CB -0.675 29.719 30.300 0.158 0.000 0.862 187 R HN 0.167 nan 8.270 nan 0.000 0.436 188 K N 0.757 121.204 120.400 0.079 0.000 2.209 188 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 188 K C 2.158 178.794 176.600 0.059 0.000 1.048 188 K CA 1.748 58.074 56.287 0.065 0.000 0.940 188 K CB -0.795 31.729 32.500 0.040 0.000 0.729 188 K HN 0.403 nan 8.250 nan 0.000 0.451 189 I N -0.079 120.525 120.570 0.057 0.000 2.584 189 I HA -0.068 4.102 4.170 -0.000 0.000 0.255 189 I C 2.971 179.125 176.117 0.062 0.000 1.145 189 I CA 0.786 62.113 61.300 0.045 0.000 1.462 189 I CB -0.127 37.886 38.000 0.022 0.000 1.102 189 I HN 0.383 nan 8.210 nan 0.000 0.433 190 A N 1.002 123.879 122.820 0.094 0.000 1.845 190 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 190 A C 1.962 179.600 177.584 0.089 0.000 1.195 190 A CA 1.943 54.049 52.037 0.114 0.000 0.616 190 A CB -0.679 18.439 19.000 0.197 0.000 0.832 190 A HN 0.308 nan 8.150 nan 0.000 0.443 191 D N -0.521 119.945 120.400 0.110 0.000 2.172 191 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 191 D C 1.759 178.084 176.300 0.042 0.000 0.999 191 D CA 1.564 55.610 54.000 0.077 0.000 0.856 191 D CB -0.427 40.429 40.800 0.094 0.000 0.934 191 D HN 0.722 nan 8.370 nan 0.000 0.453 192 E N 0.036 120.263 120.200 0.045 0.000 2.265 192 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 192 E C 0.878 177.498 176.600 0.033 0.000 0.996 192 E CA 0.648 57.069 56.400 0.034 0.000 0.832 192 E CB 0.198 29.917 29.700 0.033 0.000 0.756 192 E HN 0.218 nan 8.360 nan 0.000 0.491 193 N N -1.188 117.533 118.700 0.035 0.000 2.177 193 N HA 0.062 4.802 4.740 -0.000 0.000 0.218 193 N C 0.627 176.141 175.510 0.006 0.000 1.182 193 N CA 0.673 53.748 53.050 0.041 0.000 0.882 193 N CB 1.615 40.138 38.487 0.059 0.000 1.052 193 N HN 0.221 nan 8.380 nan 0.000 0.519 194 G N 1.131 109.916 108.800 -0.024 0.000 2.175 194 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 194 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 194 G C 0.369 175.164 174.900 -0.175 0.000 0.979 194 G CA 0.572 45.615 45.100 -0.094 0.000 0.663 194 G HN 0.582 nan 8.290 nan 0.000 0.533 195 A N -0.928 121.835 122.820 -0.095 0.000 2.287 195 A HA 0.735 5.055 4.320 -0.000 0.000 0.273 195 A C 0.034 177.547 177.584 -0.119 0.000 1.091 195 A CA -0.378 51.604 52.037 -0.092 0.000 0.817 195 A CB 0.507 19.532 19.000 0.042 0.000 1.069 195 A HN 0.541 nan 8.150 nan 0.000 0.492 196 Y N -0.783 119.537 120.300 0.034 0.000 2.307 196 Y HA 0.445 4.995 4.550 0.000 0.000 0.324 196 Y C 0.140 176.173 175.900 0.222 0.000 1.238 196 Y CA -0.235 57.890 58.100 0.042 0.000 1.280 196 Y CB 1.347 39.822 38.460 0.025 0.000 1.248 196 Y HN 0.487 nan 8.280 nan 0.000 0.508 197 L N 5.102 126.717 121.223 0.653 0.000 2.313 197 L HA 0.453 4.793 4.340 -0.000 0.000 0.273 197 L C -0.759 176.295 176.870 0.307 0.000 1.028 197 L CA -0.401 54.678 54.840 0.399 0.000 0.871 197 L CB 0.365 42.611 42.059 0.312 0.000 1.242 197 L HN 0.675 nan 8.230 nan 0.000 0.434 198 M N 4.656 124.386 119.600 0.217 0.000 2.157 198 M HA 0.707 5.187 4.480 -0.000 0.000 0.354 198 M C -0.570 175.773 176.300 0.073 0.000 1.170 198 M CA -0.345 55.030 55.300 0.125 0.000 1.060 198 M CB 1.210 33.865 32.600 0.092 0.000 1.615 198 M HN 0.728 nan 8.290 nan 0.000 0.460 199 A N 3.554 126.380 122.820 0.010 0.000 2.306 199 A HA 0.441 4.761 4.320 -0.000 0.000 0.314 199 A C -0.945 176.620 177.584 -0.032 0.000 1.164 199 A CA -0.558 51.472 52.037 -0.010 0.000 0.822 199 A CB 0.700 19.591 19.000 -0.182 0.000 1.130 199 A HN 0.792 nan 8.150 nan 0.000 0.496 200 D N 3.102 123.522 120.400 0.033 0.000 2.432 200 D HA 0.252 4.892 4.640 -0.000 0.000 0.265 200 D C 0.589 176.947 176.300 0.096 0.000 1.160 200 D CA -0.323 53.717 54.000 0.067 0.000 0.911 200 D CB 0.562 41.464 40.800 0.170 0.000 1.052 200 D HN 0.549 nan 8.370 nan 0.000 0.508 201 M N 0.982 120.600 119.600 0.030 0.000 2.608 201 M HA 0.360 4.840 4.480 -0.000 0.000 0.224 201 M C 1.276 177.627 176.300 0.085 0.000 1.204 201 M CA -0.270 55.067 55.300 0.062 0.000 0.984 201 M CB 0.586 33.172 32.600 -0.023 0.000 1.691 201 M HN 0.100 nan 8.290 nan 0.000 0.469 202 A N 1.005 123.868 122.820 0.072 0.000 1.896 202 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 202 A C 1.800 179.394 177.584 0.017 0.000 1.206 202 A CA 2.446 54.493 52.037 0.016 0.000 0.647 202 A CB -1.268 17.712 19.000 -0.033 0.000 0.828 202 A HN 0.751 nan 8.150 nan 0.000 0.455 203 H N -1.811 117.288 119.070 0.049 0.000 2.423 203 H HA 0.093 4.649 4.556 0.000 0.000 0.297 203 H C 1.633 176.920 175.328 -0.069 0.000 1.075 203 H CA 1.988 58.088 56.048 0.086 0.000 1.342 203 H CB 0.045 29.948 29.762 0.235 0.000 1.395 203 H HN 0.473 nan 8.280 nan 0.000 0.530 204 I N -0.125 120.508 120.570 0.105 0.000 3.974 204 I HA 0.187 4.357 4.170 -0.000 0.000 0.334 204 I C 2.052 178.214 176.117 0.074 0.000 1.437 204 I CA 0.700 62.008 61.300 0.012 0.000 1.113 204 I CB -0.984 37.084 38.000 0.112 0.000 1.063 204 I HN 0.398 nan 8.210 nan 0.000 0.400 205 S N 0.548 116.315 115.700 0.112 0.000 2.372 205 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 205 S C 2.287 177.053 174.600 0.276 0.000 1.044 205 S CA 1.845 60.187 58.200 0.237 0.000 1.050 205 S CB -1.222 62.110 63.200 0.220 0.000 0.901 205 S HN 1.156 nan 8.310 nan 0.000 0.447 206 G N 1.659 110.577 108.800 0.196 0.000 2.403 206 G HA2 0.070 4.030 3.960 -0.000 0.000 0.216 206 G HA3 0.070 4.030 3.960 -0.000 0.000 0.216 206 G C 1.462 176.441 174.900 0.132 0.000 1.154 206 G CA 0.670 45.931 45.100 0.270 0.000 0.784 206 G HN 0.460 nan 8.290 nan 0.000 0.538 207 L N 0.473 121.710 121.223 0.023 0.000 2.042 207 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 207 L C 3.011 179.903 176.870 0.037 0.000 1.076 207 L CA 0.916 55.747 54.840 -0.014 0.000 0.749 207 L CB -0.678 41.363 42.059 -0.030 0.000 0.893 207 L HN 0.110 nan 8.230 nan 0.000 0.432 208 V N -0.686 119.285 119.914 0.095 0.000 2.343 208 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 208 V C 2.482 178.569 176.094 -0.011 0.000 1.051 208 V CA 1.307 63.676 62.300 0.115 0.000 1.036 208 V CB -0.259 31.731 31.823 0.278 0.000 0.654 208 V HN 0.194 nan 8.190 nan 0.000 0.451 209 V N 0.186 120.017 119.914 -0.140 0.000 2.490 209 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 209 V C 2.311 178.339 176.094 -0.110 0.000 1.061 209 V CA 1.908 63.989 62.300 -0.364 0.000 1.064 209 V CB -0.661 30.912 31.823 -0.417 0.000 0.670 209 V HN 0.569 nan 8.190 nan 0.000 0.461 210 A N -0.705 122.125 122.820 0.017 0.000 2.307 210 A HA 0.459 4.779 4.320 -0.000 0.000 0.218 210 A C 1.740 179.319 177.584 -0.007 0.000 1.228 210 A CA 0.666 52.722 52.037 0.032 0.000 0.857 210 A CB -0.462 18.560 19.000 0.037 0.000 0.897 210 A HN 1.127 nan 8.150 nan 0.000 0.495 211 G N -0.339 108.452 108.800 -0.014 0.000 2.305 211 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.287 211 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.287 211 G C 0.783 175.683 174.900 -0.001 0.000 1.036 211 G CA 0.911 46.008 45.100 -0.004 0.000 0.887 211 G HN 1.573 nan 8.290 nan 0.000 0.505 212 V N -2.964 116.947 119.914 -0.005 0.000 3.621 212 V HA 0.617 4.737 4.120 -0.000 0.000 0.285 212 V C 0.881 176.982 176.094 0.011 0.000 1.346 212 V CA 0.684 62.976 62.300 -0.014 0.000 1.104 212 V CB 0.031 31.824 31.823 -0.049 0.000 0.913 212 V HN 1.581 nan 8.190 nan 0.000 0.432 213 V N -4.511 115.426 119.914 0.039 0.000 3.048 213 V HA 0.710 4.830 4.120 -0.000 0.000 0.303 213 V C -3.080 173.075 176.094 0.100 0.000 1.214 213 V CA -2.266 60.078 62.300 0.074 0.000 0.984 213 V CB 1.170 33.051 31.823 0.097 0.000 1.054 213 V HN 0.092 nan 8.190 nan 0.000 0.430 214 P HA 0.167 nan 4.420 nan 0.000 0.267 214 P C -0.131 177.268 177.300 0.166 0.000 1.201 214 P CA 0.472 63.664 63.100 0.153 0.000 0.775 214 P CB 0.434 32.253 31.700 0.198 0.000 0.854 215 S N 2.414 118.184 115.700 0.117 0.000 2.537 215 S HA 0.312 4.782 4.470 -0.000 0.000 0.275 215 S C -1.421 173.104 174.600 -0.125 0.000 1.272 215 S CA -1.527 56.707 58.200 0.057 0.000 1.050 215 S CB 0.198 63.452 63.200 0.090 0.000 0.961 215 S HN 0.317 nan 8.310 nan 0.000 0.496 216 P HA 0.090 nan 4.420 nan 0.000 0.240 216 P C 0.699 177.592 177.300 -0.677 0.000 1.190 216 P CA 0.500 62.972 63.100 -1.046 0.000 0.781 216 P CB -0.054 30.934 31.700 -1.187 0.000 0.931 217 F N 0.762 120.472 119.950 -0.399 0.000 2.771 217 F HA 0.050 4.577 4.527 0.000 0.000 0.299 217 F C 2.360 178.079 175.800 -0.135 0.000 1.177 217 F CA 0.731 58.490 58.000 -0.401 0.000 1.450 217 F CB -0.387 38.162 39.000 -0.751 0.000 1.114 217 F HN 0.007 nan 8.300 nan 0.000 0.587 218 E N -0.867 119.302 120.200 -0.051 0.000 2.250 218 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 218 E C 1.481 177.842 176.600 -0.398 0.000 0.986 218 E CA 0.690 56.974 56.400 -0.192 0.000 0.849 218 E CB 0.165 29.691 29.700 -0.290 0.000 0.797 218 E HN 0.508 nan 8.360 nan 0.000 0.482 219 H N -1.864 117.208 119.070 0.003 0.000 3.091 219 H HA 0.198 4.754 4.556 -0.000 0.000 0.249 219 H C 0.496 175.778 175.328 -0.076 0.000 0.985 219 H CA -0.100 55.949 56.048 0.002 0.000 1.177 219 H CB 0.387 30.188 29.762 0.066 0.000 1.456 219 H HN 0.109 nan 8.280 nan 0.000 0.467 220 C N 1.690 121.006 119.300 0.028 0.000 2.466 220 C HA 0.138 4.598 4.460 -0.000 0.000 0.379 220 C C 1.756 176.765 174.990 0.032 0.000 1.251 220 C CA -0.322 58.684 59.018 -0.019 0.000 2.263 220 C CB 0.630 28.339 27.740 -0.052 0.000 2.511 220 C HN 0.551 nan 8.230 nan 0.000 0.573 221 H N 0.010 119.183 119.070 0.170 0.000 2.403 221 H HA 0.172 4.728 4.556 -0.000 0.000 0.298 221 H C 0.279 175.638 175.328 0.052 0.000 1.059 221 H CA 0.949 57.025 56.048 0.047 0.000 1.363 221 H CB 0.130 29.999 29.762 0.178 0.000 1.410 221 H HN 0.370 nan 8.280 nan 0.000 0.528 222 V N 0.870 120.939 119.914 0.257 0.000 2.841 222 V HA 0.334 4.454 4.120 -0.000 0.000 0.310 222 V C -1.026 175.149 176.094 0.136 0.000 1.090 222 V CA -0.891 61.558 62.300 0.249 0.000 0.930 222 V CB 2.955 34.844 31.823 0.111 0.000 1.014 222 V HN -0.112 nan 8.190 nan 0.000 0.425 223 V N 3.289 123.281 119.914 0.129 0.000 2.482 223 V HA 0.588 4.708 4.120 -0.000 0.000 0.295 223 V C 0.123 176.270 176.094 0.087 0.000 1.026 223 V CA -0.406 61.821 62.300 -0.123 0.000 0.856 223 V CB 2.142 33.479 31.823 -0.810 0.000 1.001 223 V HN 1.046 nan 8.190 nan 0.000 0.424 224 T N 0.830 115.400 114.554 0.026 0.000 2.952 224 T HA 0.866 5.216 4.350 -0.000 0.000 0.286 224 T C -0.270 174.457 174.700 0.046 0.000 1.024 224 T CA -0.648 61.484 62.100 0.054 0.000 1.029 224 T CB 2.204 71.064 68.868 -0.014 0.000 1.094 224 T HN 0.773 nan 8.240 nan 0.000 0.515 225 T N 0.315 114.902 114.554 0.055 0.000 2.831 225 T HA 0.525 4.875 4.350 -0.000 0.000 0.333 225 T C -0.315 174.401 174.700 0.028 0.000 1.684 225 T CA -0.215 61.911 62.100 0.043 0.000 1.049 225 T CB 1.101 70.017 68.868 0.081 0.000 1.518 225 T HN 1.230 nan 8.240 nan 0.000 0.491 226 T N 0.029 114.566 114.554 -0.027 0.000 2.770 226 T HA 0.487 4.837 4.350 -0.000 0.000 0.281 226 T C 1.270 175.982 174.700 0.021 0.000 0.981 226 T CA 0.400 62.462 62.100 -0.064 0.000 0.955 226 T CB 0.726 69.327 68.868 -0.444 0.000 1.060 226 T HN 0.866 nan 8.240 nan 0.000 0.531 227 T N -3.263 111.376 114.554 0.141 0.000 3.040 227 T HA 0.253 4.603 4.350 -0.000 0.000 0.266 227 T C 0.657 175.483 174.700 0.211 0.000 1.005 227 T CA -0.200 61.998 62.100 0.163 0.000 0.906 227 T CB -0.683 68.274 68.868 0.148 0.000 1.082 227 T HN 0.938 nan 8.240 nan 0.000 0.531 228 H N 0.630 119.739 119.070 0.064 0.000 3.507 228 H HA 0.727 5.283 4.556 -0.000 0.000 0.166 228 H C 0.751 176.120 175.328 0.068 0.000 1.583 228 H CA -1.206 54.882 56.048 0.066 0.000 1.663 228 H CB 0.317 30.107 29.762 0.047 0.000 0.934 228 H HN -0.060 nan 8.280 nan 0.000 0.872 229 K N -1.447 119.000 120.400 0.080 0.000 1.844 229 K HA -0.281 4.039 4.320 -0.000 0.000 0.160 229 K C 1.507 178.152 176.600 0.074 0.000 1.448 229 K CA 1.864 58.140 56.287 -0.017 0.000 0.446 229 K CB -1.748 30.615 32.500 -0.228 0.000 0.635 229 K HN 0.862 nan 8.250 nan 0.000 0.848 230 T N -0.199 114.371 114.554 0.026 0.000 3.163 230 T HA 0.021 4.371 4.350 -0.000 0.000 0.260 230 T C 1.480 176.336 174.700 0.260 0.000 1.156 230 T CA 1.287 63.448 62.100 0.101 0.000 1.072 230 T CB 0.083 68.908 68.868 -0.071 0.000 0.937 230 T HN 0.336 nan 8.240 nan 0.000 0.528 231 L N 0.690 122.062 121.223 0.247 0.000 2.529 231 L HA 0.490 4.830 4.340 -0.000 0.000 0.223 231 L C 1.461 178.528 176.870 0.327 0.000 1.113 231 L CA 0.404 55.444 54.840 0.334 0.000 0.861 231 L CB -0.645 41.544 42.059 0.216 0.000 1.012 231 L HN 0.315 nan 8.230 nan 0.000 0.461 232 R N -0.700 119.970 120.500 0.283 0.000 3.516 232 R HA -0.173 4.167 4.340 -0.000 0.000 0.271 232 R C 0.510 176.917 176.300 0.178 0.000 1.098 232 R CA 0.475 56.721 56.100 0.244 0.000 0.732 232 R CB -1.675 28.790 30.300 0.275 0.000 1.152 232 R HN 0.569 nan 8.270 nan 0.000 0.455 233 G N -0.709 108.189 108.800 0.162 0.000 2.828 233 G HA2 0.501 4.461 3.960 -0.000 0.000 0.244 233 G HA3 0.501 4.461 3.960 -0.000 0.000 0.244 233 G C 0.315 175.285 174.900 0.118 0.000 1.365 233 G CA -0.235 44.935 45.100 0.116 0.000 1.041 233 G HN 0.478 nan 8.290 nan 0.000 0.560 234 C N -1.613 117.730 119.300 0.073 0.000 2.480 234 C HA 0.706 5.166 4.460 -0.000 0.000 0.358 234 C C 0.747 175.745 174.990 0.014 0.000 1.309 234 C CA -1.257 57.778 59.018 0.028 0.000 2.465 234 C CB -0.006 27.733 27.740 -0.000 0.000 2.379 234 C HN 0.653 nan 8.230 nan 0.000 0.642 235 R N 1.478 121.902 120.500 -0.127 0.000 2.449 235 R HA 0.525 4.865 4.340 -0.000 0.000 0.296 235 R C 0.200 176.482 176.300 -0.031 0.000 1.047 235 R CA 1.032 56.962 56.100 -0.283 0.000 1.018 235 R CB 0.199 30.229 30.300 -0.450 0.000 0.962 235 R HN 1.098 nan 8.270 nan 0.000 0.428 236 A N 1.532 124.428 122.820 0.126 0.000 2.452 236 A HA 0.646 4.966 4.320 -0.000 0.000 0.294 236 A C -1.226 176.444 177.584 0.143 0.000 1.010 236 A CA -0.361 51.742 52.037 0.110 0.000 0.613 236 A CB 0.980 20.015 19.000 0.059 0.000 1.363 236 A HN 0.724 nan 8.150 nan 0.000 0.463 237 G N -0.622 108.223 108.800 0.075 0.000 2.605 237 G HA2 0.703 4.663 3.960 -0.000 0.000 0.296 237 G HA3 0.703 4.663 3.960 -0.000 0.000 0.296 237 G C -0.921 173.976 174.900 -0.006 0.000 1.304 237 G CA -0.644 44.485 45.100 0.048 0.000 0.941 237 G HN 0.730 nan 8.290 nan 0.000 0.475 238 M N 0.161 119.745 119.600 -0.027 0.000 2.593 238 M HA 0.532 5.012 4.480 -0.000 0.000 0.290 238 M C -1.261 174.971 176.300 -0.113 0.000 1.244 238 M CA -0.625 54.599 55.300 -0.127 0.000 0.857 238 M CB 3.029 35.482 32.600 -0.245 0.000 1.738 238 M HN 0.246 nan 8.290 nan 0.000 0.461 239 I N 1.820 122.289 120.570 -0.169 0.000 2.468 239 I HA 0.388 4.558 4.170 -0.000 0.000 0.284 239 I C -1.413 174.692 176.117 -0.020 0.000 1.038 239 I CA -0.333 60.959 61.300 -0.013 0.000 1.083 239 I CB 1.271 39.306 38.000 0.057 0.000 1.223 239 I HN 0.480 nan 8.210 nan 0.000 0.443 240 F N 6.213 126.231 119.950 0.114 0.000 2.379 240 F HA 0.548 5.075 4.527 -0.000 0.000 0.332 240 F C -0.064 175.946 175.800 0.350 0.000 1.096 240 F CA -0.409 57.669 58.000 0.131 0.000 1.105 240 F CB 1.101 40.236 39.000 0.224 0.000 1.189 240 F HN 0.308 nan 8.300 nan 0.000 0.515 241 Y N -0.530 120.123 120.300 0.589 0.000 2.571 241 Y HA 0.686 5.236 4.550 -0.000 0.000 0.341 241 Y C -0.687 175.101 175.900 -0.186 0.000 1.076 241 Y CA -1.894 56.331 58.100 0.210 0.000 1.029 241 Y CB 0.700 39.162 38.460 0.005 0.000 1.308 241 Y HN 0.296 nan 8.280 nan 0.000 0.461 242 R N 1.912 122.067 120.500 -0.574 0.000 2.594 242 R HA 0.421 4.761 4.340 -0.000 0.000 0.272 242 R C -0.668 175.313 176.300 -0.532 0.000 1.074 242 R CA -0.386 55.070 56.100 -1.073 0.000 1.105 242 R CB 0.561 30.000 30.300 -1.436 0.000 1.008 242 R HN 0.864 nan 8.270 nan 0.000 0.472 243 R N 3.068 123.314 120.500 -0.423 0.000 2.473 243 R HA 0.460 4.800 4.340 -0.000 0.000 0.303 243 R C -2.292 174.013 176.300 0.007 0.000 1.002 243 R CA -1.354 54.693 56.100 -0.089 0.000 0.884 243 R CB 2.643 32.938 30.300 -0.008 0.000 1.173 243 R HN 0.521 nan 8.270 nan 0.000 0.464 250 E N -0.507 119.431 120.200 -0.437 0.000 3.899 250 E HA -0.237 4.113 4.350 -0.000 0.000 0.148 250 E C 1.115 177.444 176.600 -0.451 0.000 0.913 250 E CA 0.984 56.954 56.400 -0.717 0.000 2.802 250 E CB -1.738 27.791 29.700 -0.284 0.000 1.466 250 E HN 0.965 nan 8.360 nan 0.000 0.652 251 S N 1.587 117.146 115.700 -0.236 0.000 2.751 251 S HA 0.030 4.500 4.470 -0.000 0.000 0.248 251 S C 1.508 176.020 174.600 -0.147 0.000 0.979 251 S CA 1.357 59.464 58.200 -0.156 0.000 0.987 251 S CB -1.115 62.037 63.200 -0.080 0.000 0.777 251 S HN 0.435 nan 8.310 nan 0.000 0.544 252 I N 0.130 120.578 120.570 -0.203 0.000 3.637 252 I HA -0.584 3.586 4.170 -0.000 0.000 0.174 252 I C 2.086 178.132 176.117 -0.119 0.000 0.660 252 I CA 1.968 63.160 61.300 -0.180 0.000 1.123 252 I CB -0.955 36.876 38.000 -0.281 0.000 0.937 252 I HN 0.496 nan 8.210 nan 0.000 0.285 253 N N 0.357 118.933 118.700 -0.207 0.000 2.036 253 N HA -0.161 4.579 4.740 -0.000 0.000 0.195 253 N C 1.845 177.416 175.510 0.103 0.000 1.037 253 N CA 2.119 55.090 53.050 -0.132 0.000 0.855 253 N CB -0.400 37.832 38.487 -0.424 0.000 1.033 253 N HN 0.428 nan 8.380 nan 0.000 0.423 254 S N 0.614 116.338 115.700 0.041 0.000 2.399 254 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 254 S C 2.015 176.655 174.600 0.067 0.000 1.022 254 S CA 0.983 59.234 58.200 0.085 0.000 0.983 254 S CB -0.171 63.047 63.200 0.029 0.000 0.803 254 S HN 0.508 nan 8.310 nan 0.000 0.480 255 A N 0.850 123.697 122.820 0.045 0.000 1.898 255 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 255 A C 2.271 179.905 177.584 0.084 0.000 1.181 255 A CA 1.312 53.379 52.037 0.051 0.000 0.620 255 A CB -0.718 18.299 19.000 0.028 0.000 0.819 255 A HN 0.357 nan 8.150 nan 0.000 0.442 256 V N -2.495 117.488 119.914 0.115 0.000 2.515 256 V HA 0.057 4.177 4.120 -0.000 0.000 0.250 256 V C 0.717 176.939 176.094 0.214 0.000 1.058 256 V CA 1.615 63.993 62.300 0.130 0.000 1.064 256 V CB -0.706 31.206 31.823 0.147 0.000 0.675 256 V HN 0.515 nan 8.190 nan 0.000 0.461 257 F N 0.136 120.140 119.950 0.091 0.000 2.669 257 F HA 0.447 4.974 4.527 -0.000 0.000 0.315 257 F C -2.557 173.310 175.800 0.111 0.000 1.109 257 F CA -1.554 56.478 58.000 0.053 0.000 1.028 257 F CB 1.883 40.860 39.000 -0.039 0.000 1.287 257 F HN -0.181 nan 8.300 nan 0.000 0.452 258 P HA 0.148 nan 4.420 nan 0.000 0.258 258 P C 0.745 177.740 177.300 -0.508 0.000 1.403 258 P CA 0.717 63.015 63.100 -1.337 0.000 0.826 258 P CB 0.106 31.204 31.700 -1.004 0.000 1.414 259 G N 1.112 109.783 108.800 -0.215 0.000 2.556 259 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 259 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 259 G C 1.264 176.159 174.900 -0.008 0.000 1.258 259 G CA 0.573 45.634 45.100 -0.065 0.000 0.811 259 G HN 0.267 nan 8.290 nan 0.000 0.557 260 L N -0.636 120.617 121.223 0.050 0.000 2.467 260 L HA 0.308 4.648 4.340 -0.000 0.000 0.213 260 L C 1.537 178.459 176.870 0.088 0.000 1.053 260 L CA 0.120 55.010 54.840 0.083 0.000 0.847 260 L CB 0.008 42.146 42.059 0.132 0.000 1.075 260 L HN 0.187 nan 8.230 nan 0.000 0.479 261 Q N -0.619 119.239 119.800 0.096 0.000 2.194 261 Q HA 0.504 4.844 4.340 -0.000 0.000 0.245 261 Q C 0.063 176.273 176.000 0.349 0.000 0.993 261 Q CA -0.127 55.757 55.803 0.134 0.000 0.930 261 Q CB 1.766 30.377 28.738 -0.211 0.000 1.238 261 Q HN 0.143 nan 8.270 nan 0.000 0.486 262 G N -0.568 108.473 108.800 0.401 0.000 3.414 262 G HA2 0.448 4.408 3.960 -0.000 0.000 0.189 262 G HA3 0.448 4.408 3.960 -0.000 0.000 0.189 262 G C -0.373 174.730 174.900 0.337 0.000 1.329 262 G CA -0.288 45.087 45.100 0.458 0.000 0.851 262 G HN 0.607 nan 8.290 nan 0.000 0.671 263 G N 1.185 110.238 108.800 0.420 0.000 2.272 263 G HA2 0.450 4.410 3.960 -0.000 0.000 0.247 263 G HA3 0.450 4.410 3.960 -0.000 0.000 0.247 263 G C -2.407 172.579 174.900 0.143 0.000 1.272 263 G CA -0.216 44.976 45.100 0.153 0.000 0.921 263 G HN 0.284 nan 8.290 nan 0.000 0.495 264 P HA 0.075 nan 4.420 nan 0.000 0.270 264 P C -0.181 177.280 177.300 0.267 0.000 1.223 264 P CA 0.064 63.233 63.100 0.115 0.000 0.785 264 P CB 0.464 32.149 31.700 -0.025 0.000 0.923 265 H N 1.697 120.832 119.070 0.108 0.000 2.638 265 H HA 0.180 4.736 4.556 0.000 0.000 0.242 265 H C 0.927 176.235 175.328 -0.035 0.000 1.610 265 H CA -0.423 55.646 56.048 0.035 0.000 1.275 265 H CB -0.065 29.660 29.762 -0.061 0.000 1.583 265 H HN 0.394 nan 8.280 nan 0.000 0.556 266 N N 1.367 120.160 118.700 0.156 0.000 2.132 266 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 266 N C 1.893 177.458 175.510 0.092 0.000 1.015 266 N CA 1.336 54.445 53.050 0.098 0.000 0.864 266 N CB -0.191 38.344 38.487 0.080 0.000 1.006 266 N HN 0.748 nan 8.380 nan 0.000 0.430 267 H N -0.216 118.854 119.070 0.001 0.000 2.456 267 H HA 0.134 4.690 4.556 0.000 0.000 0.296 267 H C 1.737 177.076 175.328 0.018 0.000 1.079 267 H CA 1.315 57.359 56.048 -0.006 0.000 1.322 267 H CB -0.511 29.228 29.762 -0.038 0.000 1.388 267 H HN 0.176 nan 8.280 nan 0.000 0.538 268 A N 1.488 124.006 122.820 -0.504 0.000 1.975 268 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 268 A C 2.686 180.210 177.584 -0.099 0.000 1.170 268 A CA 0.551 52.407 52.037 -0.301 0.000 0.656 268 A CB -0.560 18.259 19.000 -0.302 0.000 0.821 268 A HN 0.325 nan 8.150 nan 0.000 0.449 269 I N -0.155 120.381 120.570 -0.058 0.000 2.252 269 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 269 I C 2.966 179.081 176.117 -0.004 0.000 1.102 269 I CA 0.948 62.240 61.300 -0.013 0.000 1.385 269 I CB -0.271 37.734 38.000 0.007 0.000 1.064 269 I HN 0.366 nan 8.210 nan 0.000 0.414 270 A N 0.941 123.763 122.820 0.003 0.000 1.883 270 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 270 A C 2.440 180.027 177.584 0.006 0.000 1.186 270 A CA 2.053 54.098 52.037 0.013 0.000 0.624 270 A CB -1.528 17.490 19.000 0.029 0.000 0.822 270 A HN 0.457 nan 8.150 nan 0.000 0.444 271 G N -0.861 107.939 108.800 0.000 0.000 2.450 271 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 271 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 271 G C 1.437 176.342 174.900 0.008 0.000 1.130 271 G CA 1.267 46.369 45.100 0.004 0.000 0.760 271 G HN 0.355 nan 8.290 nan 0.000 0.557 272 V N 1.143 121.061 119.914 0.007 0.000 2.453 272 V HA -0.015 4.105 4.120 -0.000 0.000 0.247 272 V C 3.220 179.319 176.094 0.008 0.000 1.048 272 V CA 1.688 63.998 62.300 0.018 0.000 1.049 272 V CB -0.552 31.282 31.823 0.018 0.000 0.672 272 V HN 0.467 nan 8.190 nan 0.000 0.457 273 A N 0.178 122.999 122.820 0.002 0.000 1.858 273 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 273 A C 2.395 179.970 177.584 -0.016 0.000 1.190 273 A CA 2.084 54.119 52.037 -0.004 0.000 0.617 273 A CB -0.847 18.153 19.000 0.000 0.000 0.827 273 A HN 0.294 nan 8.150 nan 0.000 0.443 274 V N -0.026 119.881 119.914 -0.012 0.000 2.380 274 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 274 V C 2.995 179.066 176.094 -0.037 0.000 1.063 274 V CA 2.133 64.422 62.300 -0.019 0.000 1.055 274 V CB -1.185 30.634 31.823 -0.007 0.000 0.657 274 V HN 0.639 nan 8.190 nan 0.000 0.455 275 A N -0.792 122.009 122.820 -0.032 0.000 1.968 275 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 275 A C 2.188 179.689 177.584 -0.138 0.000 1.169 275 A CA 1.308 53.309 52.037 -0.059 0.000 0.638 275 A CB -0.385 18.610 19.000 -0.008 0.000 0.812 275 A HN 0.503 nan 8.150 nan 0.000 0.446 276 L N -0.498 120.669 121.223 -0.093 0.000 2.093 276 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 276 L C 2.619 179.394 176.870 -0.158 0.000 1.085 276 L CA 1.838 56.609 54.840 -0.115 0.000 0.755 276 L CB -0.327 41.713 42.059 -0.031 0.000 0.904 276 L HN 0.482 nan 8.230 nan 0.000 0.435 277 K N 0.111 120.445 120.400 -0.111 0.000 2.097 277 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 277 K C 1.995 178.515 176.600 -0.134 0.000 1.050 277 K CA 1.356 57.583 56.287 -0.100 0.000 0.938 277 K CB 0.049 32.513 32.500 -0.060 0.000 0.718 277 K HN 0.407 nan 8.250 nan 0.000 0.442 278 Q N -0.431 119.272 119.800 -0.162 0.000 2.245 278 Q HA -0.004 4.336 4.340 -0.000 0.000 0.201 278 Q C 1.941 177.715 176.000 -0.377 0.000 0.955 278 Q CA 0.902 56.603 55.803 -0.169 0.000 0.870 278 Q CB 0.085 28.757 28.738 -0.110 0.000 0.945 278 Q HN 0.374 nan 8.270 nan 0.000 0.461 279 A N 0.584 123.004 122.820 -0.665 0.000 2.119 279 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 279 A C 1.785 179.015 177.584 -0.590 0.000 1.153 279 A CA 0.827 52.060 52.037 -1.340 0.000 0.692 279 A CB -0.199 18.184 19.000 -1.028 0.000 0.799 279 A HN 0.263 nan 8.150 nan 0.000 0.458 280 M N 0.384 119.808 119.600 -0.293 0.000 2.428 280 M HA 0.045 4.525 4.480 -0.000 0.000 0.239 280 M C 0.784 177.054 176.300 -0.050 0.000 1.121 280 M CA 0.339 55.555 55.300 -0.140 0.000 1.019 280 M CB 0.044 32.568 32.600 -0.128 0.000 1.485 280 M HN 0.477 nan 8.290 nan 0.000 0.484 281 T N -2.240 112.303 114.554 -0.018 0.000 2.849 281 T HA 0.243 4.593 4.350 -0.000 0.000 0.284 281 T C -2.114 172.639 174.700 0.088 0.000 1.004 281 T CA -1.464 60.656 62.100 0.033 0.000 1.021 281 T CB 1.125 70.017 68.868 0.040 0.000 1.013 281 T HN -0.103 nan 8.240 nan 0.000 0.527 282 P HA 0.029 nan 4.420 nan 0.000 0.219 282 P C 1.212 178.568 177.300 0.093 0.000 1.150 282 P CA 0.658 63.797 63.100 0.066 0.000 0.814 282 P CB 0.059 31.782 31.700 0.037 0.000 0.787 283 E N -1.451 118.809 120.200 0.100 0.000 2.160 283 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 283 E C 1.618 178.324 176.600 0.176 0.000 0.991 283 E CA 0.976 57.441 56.400 0.108 0.000 0.810 283 E CB -1.091 28.660 29.700 0.085 0.000 0.742 283 E HN 0.263 nan 8.360 nan 0.000 0.466 284 F N 0.986 120.970 119.950 0.057 0.000 2.128 284 F HA -0.105 4.421 4.527 -0.000 0.000 0.295 284 F C 2.418 178.299 175.800 0.135 0.000 1.100 284 F CA 2.022 60.089 58.000 0.112 0.000 1.260 284 F CB -0.443 38.590 39.000 0.056 0.000 1.009 284 F HN 0.023 nan 8.300 nan 0.000 0.476 285 K N 0.180 120.698 120.400 0.198 0.000 2.032 285 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 285 K C 1.896 178.486 176.600 -0.016 0.000 1.048 285 K CA 1.880 58.208 56.287 0.068 0.000 0.927 285 K CB -1.315 31.226 32.500 0.068 0.000 0.712 285 K HN 0.427 nan 8.250 nan 0.000 0.441 286 E N -0.535 119.675 120.200 0.016 0.000 2.051 286 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 286 E C 1.874 178.449 176.600 -0.042 0.000 0.991 286 E CA 1.623 58.019 56.400 -0.008 0.000 0.799 286 E CB -0.631 29.082 29.700 0.021 0.000 0.748 286 E HN 0.643 nan 8.360 nan 0.000 0.449 287 Y N 1.263 121.482 120.300 -0.134 0.000 2.069 287 Y HA -0.310 4.240 4.550 0.000 0.000 0.278 287 Y C 2.057 177.824 175.900 -0.221 0.000 1.175 287 Y CA 2.540 60.529 58.100 -0.184 0.000 1.134 287 Y CB -0.560 37.741 38.460 -0.265 0.000 0.965 287 Y HN 0.094 nan 8.280 nan 0.000 0.498 288 Q N 0.205 119.649 119.800 -0.592 0.000 2.124 288 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 288 Q C 2.739 178.523 176.000 -0.361 0.000 0.977 288 Q CA 2.402 57.854 55.803 -0.585 0.000 0.850 288 Q CB -0.826 27.690 28.738 -0.369 0.000 0.901 288 Q HN 0.707 nan 8.270 nan 0.000 0.429 289 R N 1.012 121.373 120.500 -0.232 0.000 2.073 289 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 289 R C 1.996 178.189 176.300 -0.177 0.000 1.134 289 R CA 1.940 57.946 56.100 -0.156 0.000 0.952 289 R CB -1.269 28.973 30.300 -0.097 0.000 0.850 289 R HN 0.293 nan 8.270 nan 0.000 0.433 290 Q N 0.281 119.964 119.800 -0.195 0.000 2.084 290 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 290 Q C 2.175 178.034 176.000 -0.235 0.000 0.978 290 Q CA 2.057 57.757 55.803 -0.172 0.000 0.844 290 Q CB -0.593 28.073 28.738 -0.119 0.000 0.898 290 Q HN 0.383 nan 8.270 nan 0.000 0.426 291 V N -0.593 119.092 119.914 -0.381 0.000 2.282 291 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 291 V C 2.230 178.169 176.094 -0.259 0.000 1.057 291 V CA 1.864 63.945 62.300 -0.366 0.000 1.032 291 V CB -0.556 30.953 31.823 -0.523 0.000 0.645 291 V HN 0.294 nan 8.190 nan 0.000 0.447 292 V N -0.131 119.654 119.914 -0.214 0.000 2.427 292 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 292 V C 2.614 178.613 176.094 -0.159 0.000 1.051 292 V CA 1.713 63.922 62.300 -0.151 0.000 1.048 292 V CB -1.033 30.725 31.823 -0.109 0.000 0.666 292 V HN 0.570 nan 8.190 nan 0.000 0.456 293 A N 0.638 123.364 122.820 -0.157 0.000 1.877 293 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 293 A C 2.094 179.571 177.584 -0.178 0.000 1.186 293 A CA 2.104 54.061 52.037 -0.134 0.000 0.620 293 A CB -0.676 18.261 19.000 -0.105 0.000 0.822 293 A HN 0.581 nan 8.150 nan 0.000 0.443 294 N N -0.296 118.250 118.700 -0.256 0.000 2.120 294 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 294 N C 1.835 177.007 175.510 -0.563 0.000 1.024 294 N CA 1.514 54.292 53.050 -0.453 0.000 0.852 294 N CB -1.112 36.944 38.487 -0.719 0.000 1.003 294 N HN 0.593 nan 8.380 nan 0.000 0.424 295 C N 1.560 120.591 119.300 -0.449 0.000 2.413 295 C HA -0.125 4.335 4.460 -0.000 0.000 0.276 295 C C 3.137 177.993 174.990 -0.223 0.000 1.248 295 C CA 2.029 60.843 59.018 -0.339 0.000 1.742 295 C CB -1.148 26.459 27.740 -0.222 0.000 2.017 295 C HN 0.555 nan 8.230 nan 0.000 0.481 296 R N 0.273 120.669 120.500 -0.173 0.000 2.080 296 R HA 0.038 4.378 4.340 -0.000 0.000 0.236 296 R C 2.446 178.683 176.300 -0.104 0.000 1.137 296 R CA 2.566 58.596 56.100 -0.116 0.000 0.943 296 R CB -1.678 28.567 30.300 -0.092 0.000 0.846 296 R HN 0.824 nan 8.270 nan 0.000 0.431 297 A N 0.821 123.573 122.820 -0.113 0.000 1.883 297 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 297 A C 2.438 179.992 177.584 -0.051 0.000 1.186 297 A CA 1.801 53.797 52.037 -0.068 0.000 0.624 297 A CB -0.574 18.399 19.000 -0.046 0.000 0.822 297 A HN 0.636 nan 8.150 nan 0.000 0.444 298 L N -0.120 121.048 121.223 -0.091 0.000 2.012 298 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 298 L C 2.545 179.390 176.870 -0.042 0.000 1.073 298 L CA 2.765 57.586 54.840 -0.032 0.000 0.748 298 L CB -1.006 40.999 42.059 -0.091 0.000 0.891 298 L HN 0.354 nan 8.230 nan 0.000 0.431 299 S N -0.729 114.926 115.700 -0.075 0.000 2.348 299 S HA -0.191 4.279 4.470 -0.000 0.000 0.221 299 S C 2.172 176.754 174.600 -0.031 0.000 1.033 299 S CA 1.429 59.595 58.200 -0.057 0.000 1.010 299 S CB -0.616 62.541 63.200 -0.072 0.000 0.891 299 S HN 0.705 nan 8.310 nan 0.000 0.442 300 A N 1.583 124.383 122.820 -0.035 0.000 1.883 300 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 300 A C 2.501 180.078 177.584 -0.011 0.000 1.186 300 A CA 2.179 54.203 52.037 -0.022 0.000 0.624 300 A CB -1.541 17.442 19.000 -0.029 0.000 0.822 300 A HN 0.807 nan 8.150 nan 0.000 0.444 301 A N -0.393 122.420 122.820 -0.012 0.000 1.883 301 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 301 A C 2.174 179.762 177.584 0.007 0.000 1.186 301 A CA 1.637 53.669 52.037 -0.008 0.000 0.624 301 A CB -0.670 18.329 19.000 -0.002 0.000 0.822 301 A HN 0.488 nan 8.150 nan 0.000 0.444 302 L N -0.707 120.521 121.223 0.010 0.000 2.201 302 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 302 L C 2.457 179.424 176.870 0.162 0.000 1.105 302 L CA 0.586 55.454 54.840 0.046 0.000 0.775 302 L CB -0.358 41.657 42.059 -0.073 0.000 0.913 302 L HN 0.259 nan 8.230 nan 0.000 0.440 303 V N 0.301 120.262 119.914 0.080 0.000 2.307 303 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 303 V C 2.967 179.086 176.094 0.042 0.000 1.045 303 V CA 2.205 64.546 62.300 0.067 0.000 1.024 303 V CB -0.701 31.138 31.823 0.026 0.000 0.651 303 V HN 0.611 nan 8.190 nan 0.000 0.449 304 E N -0.262 119.949 120.200 0.018 0.000 2.333 304 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 304 E C 1.795 178.386 176.600 -0.016 0.000 1.007 304 E CA 1.595 57.991 56.400 -0.007 0.000 0.845 304 E CB -0.983 28.704 29.700 -0.022 0.000 0.766 304 E HN 0.721 nan 8.360 nan 0.000 0.507 305 L N -1.094 120.141 121.223 0.019 0.000 2.611 305 L HA 0.670 5.010 4.340 -0.000 0.000 0.229 305 L C 2.357 179.214 176.870 -0.021 0.000 1.137 305 L CA 1.167 56.000 54.840 -0.012 0.000 0.901 305 L CB -1.294 40.797 42.059 0.053 0.000 1.098 305 L HN 1.107 nan 8.230 nan 0.000 0.456 306 G N -1.778 107.018 108.800 -0.007 0.000 2.143 306 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 306 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 306 G C -0.012 174.817 174.900 -0.119 0.000 0.991 306 G CA 0.340 45.397 45.100 -0.072 0.000 0.689 306 G HN 0.734 nan 8.290 nan 0.000 0.522 307 Y N 0.165 120.465 120.300 0.001 0.000 2.301 307 Y HA 0.554 5.104 4.550 0.000 0.000 0.325 307 Y C 0.913 176.816 175.900 0.004 0.000 1.203 307 Y CA 0.301 58.410 58.100 0.016 0.000 1.255 307 Y CB 0.954 39.431 38.460 0.028 0.000 1.232 307 Y HN 0.363 nan 8.280 nan 0.000 0.501 308 K N 4.064 124.562 120.400 0.163 0.000 2.284 308 K HA 0.473 4.793 4.320 -0.000 0.000 0.287 308 K C -0.938 175.706 176.600 0.073 0.000 1.081 308 K CA -0.456 55.883 56.287 0.086 0.000 0.910 308 K CB -0.298 32.235 32.500 0.055 0.000 1.088 308 K HN 0.521 nan 8.250 nan 0.000 0.478 309 I N 3.658 124.251 120.570 0.039 0.000 2.330 309 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 309 I C 0.284 176.386 176.117 -0.026 0.000 1.001 309 I CA -1.663 59.639 61.300 0.002 0.000 1.193 309 I CB 1.113 39.105 38.000 -0.013 0.000 1.345 309 I HN 0.338 nan 8.210 nan 0.000 0.461 310 V N 6.798 126.685 119.914 -0.044 0.000 2.584 310 V HA -0.003 4.117 4.120 -0.000 0.000 0.303 310 V C 1.408 177.421 176.094 -0.134 0.000 1.035 310 V CA 1.302 63.559 62.300 -0.071 0.000 1.172 310 V CB -0.061 31.717 31.823 -0.075 0.000 0.896 310 V HN 1.100 nan 8.190 nan 0.000 0.486 311 T N 1.345 115.827 114.554 -0.121 0.000 5.888 311 T HA -0.227 4.123 4.350 -0.000 0.000 0.275 311 T C 1.479 176.151 174.700 -0.046 0.000 2.123 311 T CA 1.412 63.422 62.100 -0.151 0.000 3.523 311 T CB -1.909 66.645 68.868 -0.525 0.000 1.240 311 T HN 2.644 nan 8.240 nan 0.000 1.133 312 G N -0.521 108.259 108.800 -0.033 0.000 2.304 312 G HA2 0.270 4.230 3.960 -0.000 0.000 0.252 312 G HA3 0.270 4.230 3.960 -0.000 0.000 0.252 312 G C 1.293 176.176 174.900 -0.028 0.000 1.014 312 G CA 0.727 45.821 45.100 -0.011 0.000 0.619 312 G HN 2.459 nan 8.290 nan 0.000 0.525 313 G N -1.715 107.048 108.800 -0.061 0.000 2.450 313 G HA2 0.719 4.679 3.960 -0.000 0.000 0.273 313 G HA3 0.719 4.679 3.960 -0.000 0.000 0.273 313 G C -0.831 174.003 174.900 -0.110 0.000 1.221 313 G CA 0.914 45.972 45.100 -0.070 0.000 0.900 313 G HN 1.709 nan 8.290 nan 0.000 0.483 314 S N -1.316 114.325 115.700 -0.097 0.000 2.556 314 S HA 0.584 5.054 4.470 -0.000 0.000 0.271 314 S C -1.093 173.461 174.600 -0.076 0.000 1.135 314 S CA -0.253 57.879 58.200 -0.114 0.000 0.858 314 S CB 2.016 65.144 63.200 -0.122 0.000 1.114 314 S HN 0.401 nan 8.310 nan 0.000 0.468 315 D N 1.599 121.961 120.400 -0.063 0.000 2.407 315 D HA 0.190 4.830 4.640 -0.000 0.000 0.208 315 D C 0.299 176.600 176.300 0.001 0.000 1.083 315 D CA 0.347 54.332 54.000 -0.024 0.000 0.844 315 D CB 0.193 40.991 40.800 -0.003 0.000 0.967 315 D HN 0.662 nan 8.370 nan 0.000 0.506 316 N N -0.502 118.206 118.700 0.012 0.000 3.427 316 N HA -0.007 4.733 4.740 -0.000 0.000 0.364 316 N C 0.923 176.489 175.510 0.093 0.000 1.538 316 N CA -0.452 52.658 53.050 0.101 0.000 0.662 316 N CB -0.278 38.364 38.487 0.258 0.000 1.881 316 N HN -0.186 nan 8.380 nan 0.000 0.634 317 H N -0.941 118.101 119.070 -0.047 0.000 2.556 317 H HA 0.291 4.847 4.556 -0.000 0.000 0.268 317 H C 0.073 175.373 175.328 -0.047 0.000 0.996 317 H CA 0.005 56.015 56.048 -0.064 0.000 1.157 317 H CB -0.786 28.964 29.762 -0.020 0.000 1.355 317 H HN 0.539 nan 8.280 nan 0.000 0.597 318 L N -0.768 120.224 121.223 -0.384 0.000 2.322 318 L HA 0.714 5.054 4.340 -0.000 0.000 0.252 318 L C -0.857 175.888 176.870 -0.208 0.000 1.055 318 L CA -1.697 52.943 54.840 -0.332 0.000 0.849 318 L CB 2.313 44.098 42.059 -0.457 0.000 1.446 318 L HN 0.055 nan 8.230 nan 0.000 0.416 319 I N -1.128 119.348 120.570 -0.158 0.000 2.841 319 I HA 0.628 4.798 4.170 -0.000 0.000 0.298 319 I C -1.740 174.322 176.117 -0.092 0.000 1.304 319 I CA -1.001 60.224 61.300 -0.125 0.000 1.019 319 I CB 2.256 40.194 38.000 -0.104 0.000 1.282 319 I HN 0.715 nan 8.210 nan 0.000 0.432 320 L N 6.088 127.260 121.223 -0.084 0.000 2.262 320 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 320 L C -0.796 176.057 176.870 -0.029 0.000 1.035 320 L CA -0.293 54.515 54.840 -0.052 0.000 0.820 320 L CB 1.362 43.390 42.059 -0.052 0.000 1.204 320 L HN 0.524 nan 8.230 nan 0.000 0.424 321 V N 4.484 124.392 119.914 -0.009 0.000 2.432 321 V HA 0.250 4.370 4.120 -0.000 0.000 0.275 321 V C -0.068 176.055 176.094 0.048 0.000 1.043 321 V CA -0.553 61.761 62.300 0.024 0.000 0.925 321 V CB 1.320 33.152 31.823 0.015 0.000 0.985 321 V HN 0.674 nan 8.190 nan 0.000 0.466 322 D N 4.463 124.903 120.400 0.066 0.000 2.468 322 D HA 0.213 4.853 4.640 -0.000 0.000 0.218 322 D C 0.979 177.336 176.300 0.095 0.000 1.155 322 D CA -0.142 53.894 54.000 0.060 0.000 0.924 322 D CB 0.841 41.666 40.800 0.040 0.000 1.029 322 D HN 0.489 nan 8.370 nan 0.000 0.515 323 L N 2.728 124.013 121.223 0.103 0.000 2.721 323 L HA -0.105 4.235 4.340 -0.000 0.000 0.241 323 L C 1.606 178.520 176.870 0.074 0.000 1.168 323 L CA 0.543 55.462 54.840 0.131 0.000 0.866 323 L CB -1.284 40.845 42.059 0.117 0.000 0.996 323 L HN 0.573 nan 8.230 nan 0.000 0.451 327 G N 1.800 110.595 108.800 -0.009 0.000 2.255 327 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.239 327 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.239 327 G C -0.046 174.861 174.900 0.011 0.000 1.083 327 G CA 0.893 45.993 45.100 -0.000 0.000 0.826 327 G HN 0.428 nan 8.290 nan 0.000 0.493 328 T N -1.160 113.408 114.554 0.023 0.000 2.653 328 T HA 0.619 4.969 4.350 -0.000 0.000 0.306 328 T C -1.582 173.139 174.700 0.034 0.000 1.426 328 T CA 0.712 62.829 62.100 0.028 0.000 1.008 328 T CB 1.336 70.225 68.868 0.034 0.000 1.692 328 T HN 0.918 nan 8.240 nan 0.000 0.483 329 D N -1.244 119.175 120.400 0.033 0.000 2.581 329 D HA 0.558 5.198 4.640 -0.000 0.000 0.232 329 D C 1.107 177.428 176.300 0.034 0.000 1.143 329 D CA -0.425 53.594 54.000 0.032 0.000 0.881 329 D CB 0.884 41.697 40.800 0.022 0.000 1.500 329 D HN 0.685 nan 8.370 nan 0.000 0.458 330 G N -0.250 108.569 108.800 0.032 0.000 2.559 330 G HA2 0.007 3.967 3.960 -0.000 0.000 0.216 330 G HA3 0.007 3.967 3.960 -0.000 0.000 0.216 330 G C 1.220 176.133 174.900 0.023 0.000 1.126 330 G CA 0.429 45.546 45.100 0.029 0.000 0.778 330 G HN 0.597 nan 8.290 nan 0.000 0.543 331 G N 0.668 109.479 108.800 0.019 0.000 2.433 331 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.216 331 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.216 331 G C 1.897 176.806 174.900 0.015 0.000 1.186 331 G CA 1.798 46.907 45.100 0.015 0.000 0.779 331 G HN 0.661 nan 8.290 nan 0.000 0.543 332 R N 0.294 120.804 120.500 0.017 0.000 2.100 332 R HA 0.552 4.892 4.340 -0.000 0.000 0.220 332 R C 2.844 179.154 176.300 0.018 0.000 1.091 332 R CA 1.615 57.724 56.100 0.015 0.000 0.986 332 R CB -1.202 29.106 30.300 0.014 0.000 0.888 332 R HN 0.550 nan 8.270 nan 0.000 0.444 333 A N 0.905 123.739 122.820 0.023 0.000 1.873 333 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 333 A C 2.569 180.166 177.584 0.022 0.000 1.193 333 A CA 2.821 54.873 52.037 0.026 0.000 0.629 333 A CB -1.153 17.869 19.000 0.036 0.000 0.826 333 A HN 0.780 nan 8.150 nan 0.000 0.447 334 E N -0.027 120.187 120.200 0.023 0.000 2.114 334 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 334 E C 1.965 178.576 176.600 0.019 0.000 1.008 334 E CA 1.990 58.404 56.400 0.023 0.000 0.810 334 E CB -0.637 29.076 29.700 0.023 0.000 0.739 334 E HN 0.537 nan 8.360 nan 0.000 0.456 335 K N -0.080 120.329 120.400 0.016 0.000 2.057 335 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 335 K C 2.516 179.121 176.600 0.010 0.000 1.050 335 K CA 1.603 57.897 56.287 0.012 0.000 0.935 335 K CB -0.831 31.675 32.500 0.009 0.000 0.715 335 K HN 0.577 nan 8.250 nan 0.000 0.439 336 V N -0.890 119.030 119.914 0.010 0.000 2.255 336 V HA -0.130 3.990 4.120 -0.000 0.000 0.243 336 V C 2.357 178.455 176.094 0.007 0.000 1.038 336 V CA 1.090 63.394 62.300 0.006 0.000 1.008 336 V CB -1.073 30.753 31.823 0.006 0.000 0.645 336 V HN 0.063 nan 8.190 nan 0.000 0.449 337 L N 0.693 121.924 121.223 0.012 0.000 2.089 337 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 337 L C 2.931 179.810 176.870 0.014 0.000 1.079 337 L CA 2.567 57.417 54.840 0.016 0.000 0.758 337 L CB -0.750 41.324 42.059 0.025 0.000 0.891 337 L HN 0.617 nan 8.230 nan 0.000 0.433 338 E N 0.499 120.708 120.200 0.015 0.000 2.077 338 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 338 E C 2.158 178.760 176.600 0.003 0.000 0.989 338 E CA 1.172 57.580 56.400 0.013 0.000 0.800 338 E CB -0.025 29.683 29.700 0.014 0.000 0.746 338 E HN 0.459 nan 8.360 nan 0.000 0.452 339 A N 0.075 122.896 122.820 0.001 0.000 2.121 339 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 339 A C 2.065 179.642 177.584 -0.011 0.000 1.154 339 A CA 0.994 53.028 52.037 -0.005 0.000 0.679 339 A CB -0.374 18.624 19.000 -0.003 0.000 0.795 339 A HN 0.501 nan 8.150 nan 0.000 0.458 340 C N -0.655 118.638 119.300 -0.012 0.000 2.697 340 C HA 0.371 4.831 4.460 -0.000 0.000 0.267 340 C C 1.345 176.311 174.990 -0.039 0.000 1.278 340 C CA 0.403 59.405 59.018 -0.026 0.000 1.708 340 C CB -1.285 26.442 27.740 -0.022 0.000 1.860 340 C HN 0.616 nan 8.230 nan 0.000 0.589 341 S N 0.176 115.862 115.700 -0.023 0.000 3.593 341 S HA -0.163 4.307 4.470 -0.000 0.000 0.301 341 S C -0.134 174.464 174.600 -0.003 0.000 1.209 341 S CA 0.455 58.643 58.200 -0.020 0.000 0.878 341 S CB -1.581 61.594 63.200 -0.042 0.000 1.000 341 S HN 0.733 nan 8.310 nan 0.000 0.578 342 I N 1.677 122.254 120.570 0.011 0.000 2.371 342 I HA 0.540 4.710 4.170 -0.000 0.000 0.282 342 I C 0.425 176.575 176.117 0.056 0.000 1.031 342 I CA -0.355 60.970 61.300 0.042 0.000 1.180 342 I CB 1.284 39.311 38.000 0.045 0.000 1.336 342 I HN 0.338 nan 8.210 nan 0.000 0.467 343 A N 6.394 129.260 122.820 0.077 0.000 2.328 343 A HA 0.748 5.068 4.320 -0.000 0.000 0.284 343 A C -0.180 177.456 177.584 0.088 0.000 1.160 343 A CA -0.286 51.797 52.037 0.077 0.000 0.818 343 A CB 0.491 19.543 19.000 0.088 0.000 1.087 343 A HN 0.976 nan 8.150 nan 0.000 0.504 344 C N 2.060 121.402 119.300 0.070 0.000 3.249 344 C HA 0.660 5.120 4.460 -0.000 0.000 0.358 344 C C -1.154 173.868 174.990 0.053 0.000 1.187 344 C CA -1.007 58.052 59.018 0.069 0.000 1.170 344 C CB 0.831 28.611 27.740 0.065 0.000 1.478 344 C HN 1.065 nan 8.230 nan 0.000 0.508 345 N N 0.810 119.541 118.700 0.051 0.000 2.402 345 N HA 0.521 5.261 4.740 -0.000 0.000 0.294 345 N C -1.043 174.486 175.510 0.031 0.000 1.203 345 N CA -0.577 52.498 53.050 0.041 0.000 0.838 345 N CB 1.774 40.289 38.487 0.045 0.000 1.306 345 N HN 0.988 nan 8.380 nan 0.000 0.510 346 K N -1.202 119.213 120.400 0.025 0.000 2.270 346 K HA 0.337 4.657 4.320 -0.000 0.000 0.276 346 K C -0.009 176.600 176.600 0.014 0.000 1.023 346 K CA -0.511 55.787 56.287 0.019 0.000 0.955 346 K CB -0.069 32.441 32.500 0.017 0.000 0.975 346 K HN 0.727 nan 8.250 nan 0.000 0.471 347 N N 0.638 119.344 118.700 0.010 0.000 2.319 347 N HA 0.215 4.955 4.740 -0.000 0.000 0.305 347 N C -0.195 175.315 175.510 -0.000 0.000 1.103 347 N CA -0.802 52.249 53.050 0.002 0.000 0.815 347 N CB 1.454 39.940 38.487 -0.003 0.000 1.288 347 N HN 0.674 nan 8.380 nan 0.000 0.493 348 T N -0.984 113.566 114.554 -0.007 0.000 4.309 348 T HA 0.286 4.636 4.350 -0.000 0.000 0.242 348 T C 0.515 175.211 174.700 -0.007 0.000 1.142 348 T CA -0.443 61.652 62.100 -0.009 0.000 1.042 348 T CB -1.861 66.997 68.868 -0.018 0.000 1.366 348 T HN 0.672 nan 8.240 nan 0.000 0.942 349 C N 2.715 122.015 119.300 -0.001 0.000 2.740 349 C HA 0.053 4.513 4.460 -0.000 0.000 0.399 349 C C -1.237 173.754 174.990 0.001 0.000 1.257 349 C CA -0.701 58.318 59.018 0.001 0.000 1.844 349 C CB -0.426 27.318 27.740 0.006 0.000 2.682 349 C HN 0.531 nan 8.230 nan 0.000 0.661 350 P HA 0.158 nan 4.420 nan 0.000 0.242 350 P C 0.561 177.863 177.300 0.003 0.000 1.116 350 P CA 2.139 65.242 63.100 0.005 0.000 0.954 350 P CB -0.587 31.121 31.700 0.012 0.000 0.908 358 R N 1.402 121.903 120.500 0.002 0.000 2.629 358 R HA 0.451 4.791 4.340 -0.000 0.000 0.275 358 R C -2.729 173.575 176.300 0.005 0.000 1.719 358 R CA -1.378 54.725 56.100 0.004 0.000 1.472 358 R CB 0.871 31.174 30.300 0.005 0.000 1.237 358 R HN -0.120 nan 8.270 nan 0.000 0.589 359 P HA 0.139 nan 4.420 nan 0.000 0.267 359 P C 0.125 177.433 177.300 0.012 0.000 1.209 359 P CA 0.558 63.662 63.100 0.007 0.000 0.763 359 P CB 1.710 33.415 31.700 0.008 0.000 0.816 360 S N 2.106 117.814 115.700 0.012 0.000 2.478 360 S HA 0.282 4.752 4.470 -0.000 0.000 0.222 360 S C 1.058 175.674 174.600 0.026 0.000 1.008 360 S CA 0.900 59.111 58.200 0.018 0.000 0.928 360 S CB -0.027 63.182 63.200 0.015 0.000 0.781 360 S HN 0.537 nan 8.310 nan 0.000 0.518 361 G N -0.457 108.356 108.800 0.022 0.000 3.140 361 G HA2 0.675 4.635 3.960 -0.000 0.000 0.271 361 G HA3 0.675 4.635 3.960 -0.000 0.000 0.271 361 G C -1.521 173.392 174.900 0.023 0.000 1.370 361 G CA -0.587 44.529 45.100 0.027 0.000 1.014 361 G HN 0.223 nan 8.290 nan 0.000 0.541 362 L N 0.284 121.519 121.223 0.020 0.000 2.410 362 L HA 0.541 4.881 4.340 -0.000 0.000 0.270 362 L C -0.047 176.824 176.870 0.002 0.000 0.983 362 L CA -0.787 54.061 54.840 0.014 0.000 0.822 362 L CB 2.468 44.535 42.059 0.014 0.000 1.285 362 L HN 0.482 nan 8.230 nan 0.000 0.409 363 R N 3.973 124.476 120.500 0.005 0.000 2.312 363 R HA 0.724 5.064 4.340 -0.000 0.000 0.311 363 R C -1.594 174.709 176.300 0.006 0.000 1.004 363 R CA -0.468 55.627 56.100 -0.007 0.000 0.902 363 R CB 0.896 31.195 30.300 -0.003 0.000 1.073 363 R HN 0.567 nan 8.270 nan 0.000 0.457 364 L N 3.468 124.683 121.223 -0.014 0.000 2.381 364 L HA 0.577 4.917 4.340 -0.000 0.000 0.274 364 L C 0.170 177.028 176.870 -0.020 0.000 0.988 364 L CA -0.964 53.883 54.840 0.011 0.000 0.824 364 L CB 2.260 44.327 42.059 0.013 0.000 1.263 364 L HN 0.795 nan 8.230 nan 0.000 0.410 365 G N -0.380 108.441 108.800 0.035 0.000 2.473 365 G HA2 0.525 4.485 3.960 -0.000 0.000 0.321 365 G HA3 0.525 4.485 3.960 -0.000 0.000 0.321 365 G C 0.388 175.348 174.900 0.100 0.000 1.200 365 G CA -0.050 45.062 45.100 0.021 0.000 0.963 365 G HN 0.618 nan 8.290 nan 0.000 0.483 366 T N -2.006 112.584 114.554 0.059 0.000 2.985 366 T HA 0.247 4.597 4.350 -0.000 0.000 0.254 366 T C -0.882 173.944 174.700 0.210 0.000 1.021 366 T CA -0.002 62.144 62.100 0.077 0.000 0.957 366 T CB 0.341 68.984 68.868 -0.375 0.000 1.047 366 T HN 0.243 nan 8.240 nan 0.000 0.511 367 P HA -0.089 nan 4.420 nan 0.000 0.214 367 P C 1.923 179.476 177.300 0.422 0.000 1.169 367 P CA 1.965 65.238 63.100 0.289 0.000 0.908 367 P CB -0.347 31.519 31.700 0.276 0.000 0.791 368 A N -0.760 122.290 122.820 0.383 0.000 1.865 368 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 368 A C 2.308 180.289 177.584 0.661 0.000 1.191 368 A CA 1.820 54.152 52.037 0.491 0.000 0.623 368 A CB -1.746 17.442 19.000 0.314 0.000 0.826 368 A HN 0.112 nan 8.150 nan 0.000 0.444 369 L N -0.793 120.720 121.223 0.484 0.000 2.093 369 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 369 L C 2.736 179.697 176.870 0.152 0.000 1.085 369 L CA 1.650 56.651 54.840 0.269 0.000 0.755 369 L CB -0.647 41.470 42.059 0.096 0.000 0.904 369 L HN 0.383 nan 8.230 nan 0.000 0.435 370 T N -1.477 113.277 114.554 0.332 0.000 2.867 370 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 370 T C 2.056 176.953 174.700 0.329 0.000 1.057 370 T CA 1.413 63.678 62.100 0.274 0.000 1.136 370 T CB -0.066 68.930 68.868 0.213 0.000 0.874 370 T HN 0.219 nan 8.240 nan 0.000 0.466 371 S N 0.746 116.716 115.700 0.451 0.000 2.469 371 S HA 0.007 4.477 4.470 -0.000 0.000 0.238 371 S C 1.969 176.583 174.600 0.023 0.000 0.998 371 S CA 0.584 58.896 58.200 0.187 0.000 0.957 371 S CB -0.116 63.237 63.200 0.255 0.000 0.764 371 S HN 0.356 nan 8.310 nan 0.000 0.514 372 R N 0.638 121.119 120.500 -0.032 0.000 2.299 372 R HA 0.149 4.489 4.340 -0.000 0.000 0.197 372 R C 0.739 176.801 176.300 -0.397 0.000 0.971 372 R CA 0.498 56.383 56.100 -0.359 0.000 1.030 372 R CB -0.049 29.955 30.300 -0.494 0.000 0.932 372 R HN 0.384 nan 8.270 nan 0.000 0.477 373 G N 1.821 110.470 108.800 -0.251 0.000 3.238 373 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.684 373 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.684 373 G C -0.008 174.677 174.900 -0.358 0.000 1.156 373 G CA -0.498 44.487 45.100 -0.192 0.000 1.048 373 G HN 0.090 nan 8.290 nan 0.000 0.462 374 E N 1.363 121.585 120.200 0.035 0.000 2.038 374 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 374 E C 2.961 179.589 176.600 0.045 0.000 1.000 374 E CA 3.100 59.531 56.400 0.052 0.000 0.803 374 E CB -0.126 29.577 29.700 0.005 0.000 0.750 374 E HN 1.007 nan 8.360 nan 0.000 0.448 375 K N 1.385 121.787 120.400 0.003 0.000 2.032 375 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 375 K C 1.767 178.354 176.600 -0.022 0.000 1.048 375 K CA 2.071 58.353 56.287 -0.009 0.000 0.927 375 K CB -1.225 31.274 32.500 -0.001 0.000 0.712 375 K HN 0.153 nan 8.250 nan 0.000 0.441 376 D N -0.656 119.704 120.400 -0.066 0.000 2.117 376 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 376 D C 1.705 177.964 176.300 -0.068 0.000 0.987 376 D CA 1.043 55.002 54.000 -0.070 0.000 0.829 376 D CB -0.309 40.140 40.800 -0.585 0.000 0.961 376 D HN 0.429 nan 8.370 nan 0.000 0.460 377 F N 1.519 121.431 119.950 -0.063 0.000 2.546 377 F HA -0.018 4.509 4.527 0.000 0.000 0.298 377 F C 1.592 177.372 175.800 -0.034 0.000 1.120 377 F CA 0.601 58.585 58.000 -0.027 0.000 1.456 377 F CB -0.048 38.915 39.000 -0.061 0.000 1.088 377 F HN -0.141 nan 8.300 nan 0.000 0.572 383 A N 0.066 122.943 122.820 0.095 0.000 1.908 383 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 383 A C 1.812 179.448 177.584 0.086 0.000 1.181 383 A CA 2.886 54.966 52.037 0.070 0.000 0.627 383 A CB -0.674 18.353 19.000 0.045 0.000 0.818 383 A HN 0.800 nan 8.150 nan 0.000 0.445 384 H N -1.808 117.219 119.070 -0.071 0.000 2.395 384 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 384 H C 1.554 176.906 175.328 0.040 0.000 1.070 384 H CA 1.345 57.371 56.048 -0.035 0.000 1.356 384 H CB -0.278 29.376 29.762 -0.179 0.000 1.401 384 H HN 0.408 nan 8.280 nan 0.000 0.524 385 F N 0.324 120.271 119.950 -0.005 0.000 2.126 385 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 385 F C 2.440 178.202 175.800 -0.063 0.000 1.096 385 F CA 1.210 59.175 58.000 -0.058 0.000 1.255 385 F CB -0.738 38.258 39.000 -0.007 0.000 0.997 385 F HN 0.197 nan 8.300 nan 0.000 0.479 386 I N -1.152 119.518 120.570 0.165 0.000 2.179 386 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 386 I C 2.508 178.635 176.117 0.017 0.000 1.088 386 I CA 1.671 63.009 61.300 0.065 0.000 1.357 386 I CB -0.660 37.352 38.000 0.019 0.000 1.051 386 I HN 0.136 nan 8.210 nan 0.000 0.409 387 H N 1.765 120.782 119.070 -0.089 0.000 2.265 387 H HA -0.201 4.355 4.556 -0.000 0.000 0.295 387 H C 2.387 177.696 175.328 -0.032 0.000 1.084 387 H CA 2.069 58.104 56.048 -0.022 0.000 1.261 387 H CB -0.143 29.651 29.762 0.053 0.000 1.360 387 H HN 0.089 nan 8.280 nan 0.000 0.487 388 R N -0.654 119.664 120.500 -0.304 0.000 2.103 388 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 388 R C 2.726 178.938 176.300 -0.146 0.000 1.142 388 R CA 1.185 57.110 56.100 -0.291 0.000 0.960 388 R CB -0.728 29.443 30.300 -0.216 0.000 0.858 388 R HN 0.536 nan 8.270 nan 0.000 0.439 389 G N 1.445 110.206 108.800 -0.065 0.000 2.442 389 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 389 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 389 G C 1.034 175.919 174.900 -0.025 0.000 1.141 389 G CA 0.416 45.501 45.100 -0.025 0.000 0.763 389 G HN 0.133 nan 8.290 nan 0.000 0.554 390 I N 2.116 122.673 120.570 -0.021 0.000 3.518 390 I HA 0.019 4.189 4.170 -0.000 0.000 0.305 390 I C 1.860 177.967 176.117 -0.017 0.000 1.204 390 I CA -0.335 60.983 61.300 0.030 0.000 1.211 390 I CB -1.133 36.974 38.000 0.178 0.000 1.018 390 I HN 0.145 nan 8.210 nan 0.000 0.500 391 L N 0.709 121.902 121.223 -0.050 0.000 4.136 391 L HA -0.413 3.927 4.340 -0.000 0.000 0.370 391 L C 1.677 178.539 176.870 -0.013 0.000 0.987 391 L CA 2.543 57.367 54.840 -0.026 0.000 0.830 391 L CB -1.300 40.745 42.059 -0.022 0.000 1.185 391 L HN 0.398 nan 8.230 nan 0.000 0.822 392 T N -1.450 113.099 114.554 -0.008 0.000 2.818 392 T HA 0.290 4.640 4.350 -0.000 0.000 0.246 392 T C 1.201 175.904 174.700 0.005 0.000 1.036 392 T CA 0.615 62.718 62.100 0.004 0.000 1.160 392 T CB -0.531 68.347 68.868 0.016 0.000 0.869 392 T HN 0.414 nan 8.240 nan 0.000 0.419 393 V N 2.772 122.691 119.914 0.008 0.000 2.479 393 V HA 0.243 4.363 4.120 -0.000 0.000 0.284 393 V C 0.510 176.604 176.094 -0.001 0.000 0.981 393 V CA 0.709 63.013 62.300 0.006 0.000 1.139 393 V CB -0.956 30.871 31.823 0.006 0.000 0.947 393 V HN 0.555 nan 8.190 nan 0.000 0.468 394 D N 1.892 122.293 120.400 0.002 0.000 4.133 394 D HA -0.141 4.499 4.640 -0.000 0.000 0.140 394 D C 0.904 177.205 176.300 0.001 0.000 0.430 394 D CA 0.689 54.690 54.000 0.001 0.000 0.643 394 D CB -1.020 39.780 40.800 0.000 0.000 1.615 394 D HN 0.715 nan 8.370 nan 0.000 0.305 395 D N 1.501 121.902 120.400 0.001 0.000 2.400 395 D HA 0.100 4.740 4.640 -0.000 0.000 0.243 395 D C -0.321 175.980 176.300 0.002 0.000 1.184 395 D CA 0.001 54.002 54.000 0.001 0.000 0.853 395 D CB -0.439 40.362 40.800 0.001 0.000 0.944 395 D HN 0.185 nan 8.370 nan 0.000 0.501 396 R N -0.727 119.774 120.500 0.003 0.000 2.137 396 R HA -0.215 4.125 4.340 -0.000 0.000 0.219 396 R C 0.961 177.263 176.300 0.003 0.000 0.736 396 R CA 0.358 56.460 56.100 0.003 0.000 0.550 396 R CB -1.704 28.598 30.300 0.003 0.000 1.568 396 R HN 0.158 nan 8.270 nan 0.000 0.549 397 A N 2.549 125.372 122.820 0.004 0.000 3.297 397 A HA 0.029 4.349 4.320 -0.000 0.000 0.150 397 A C 1.833 179.419 177.584 0.004 0.000 0.871 397 A CA 1.790 53.830 52.037 0.004 0.000 1.148 397 A CB -0.597 18.407 19.000 0.005 0.000 0.882 397 A HN 1.505 nan 8.150 nan 0.000 0.534 398 T N -4.027 110.530 114.554 0.004 0.000 5.686 398 T HA -0.247 4.103 4.350 -0.000 0.000 0.270 398 T C 0.363 175.065 174.700 0.004 0.000 2.203 398 T CA 2.533 64.635 62.100 0.004 0.000 3.730 398 T CB -2.383 66.487 68.868 0.003 0.000 0.770 398 T HN 2.097 nan 8.240 nan 0.000 1.144 399 K N -2.395 118.006 120.400 0.002 0.000 1.305 399 K HA 0.438 4.758 4.320 -0.000 0.000 0.090 399 K C 0.099 176.699 176.600 0.001 0.000 2.287 399 K CA 0.415 56.703 56.287 0.001 0.000 0.971 399 K CB -0.699 31.802 32.500 0.001 0.000 2.508 399 K HN 1.090 nan 8.250 nan 0.000 0.327 405 K N 1.814 122.215 120.400 0.002 0.000 2.678 405 K HA -0.147 4.173 4.320 -0.000 0.000 0.194 405 K C 1.225 177.826 176.600 0.002 0.000 1.031 405 K CA 1.440 57.729 56.287 0.002 0.000 0.961 405 K CB -1.055 31.446 32.500 0.002 0.000 0.793 405 K HN 0.194 nan 8.250 nan 0.000 0.492 406 Q N -0.549 119.251 119.800 -0.000 0.000 1.890 406 Q HA -0.382 3.958 4.340 -0.000 0.000 0.173 406 Q C 1.873 177.872 176.000 -0.000 0.000 1.999 406 Q CA 2.675 58.477 55.803 -0.001 0.000 1.248 406 Q CB -0.777 27.961 28.738 -0.001 0.000 1.335 406 Q HN 0.871 nan 8.270 nan 0.000 0.617 407 R N -0.093 120.407 120.500 0.001 0.000 2.083 407 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 407 R C 2.125 178.427 176.300 0.004 0.000 1.137 407 R CA 1.655 57.757 56.100 0.003 0.000 0.951 407 R CB -0.236 30.066 30.300 0.004 0.000 0.851 407 R HN 0.332 nan 8.270 nan 0.000 0.434 408 A N 0.415 123.237 122.820 0.003 0.000 1.877 408 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 408 A C 2.329 179.914 177.584 0.002 0.000 1.186 408 A CA 1.570 53.610 52.037 0.005 0.000 0.620 408 A CB -0.645 18.357 19.000 0.002 0.000 0.822 408 A HN 0.224 nan 8.150 nan 0.000 0.443 409 V N 0.383 120.297 119.914 -0.001 0.000 2.324 409 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 409 V C 2.050 178.140 176.094 -0.007 0.000 1.060 409 V CA 2.049 64.346 62.300 -0.005 0.000 1.042 409 V CB -0.884 30.936 31.823 -0.005 0.000 0.650 409 V HN 0.501 nan 8.190 nan 0.000 0.450 410 R N 0.097 120.594 120.500 -0.005 0.000 2.858 410 R HA 0.034 4.374 4.340 -0.000 0.000 0.228 410 R C 1.684 177.983 176.300 -0.002 0.000 1.471 410 R CA -0.085 56.012 56.100 -0.006 0.000 1.342 410 R CB -0.699 29.599 30.300 -0.003 0.000 1.152 410 R HN 0.328 nan 8.270 nan 0.000 0.521 411 L N 1.047 122.277 121.223 0.012 0.000 2.682 411 L HA -0.486 3.854 4.340 -0.000 0.000 0.211 411 L C 2.160 179.000 176.870 -0.050 0.000 1.121 411 L CA 2.502 57.347 54.840 0.009 0.000 0.854 411 L CB -0.609 41.458 42.059 0.013 0.000 0.930 411 L HN 0.355 nan 8.230 nan 0.000 0.450 412 R N -1.426 119.046 120.500 -0.047 0.000 2.103 412 R HA -0.261 4.079 4.340 -0.000 0.000 0.242 412 R C 2.255 178.510 176.300 -0.075 0.000 1.142 412 R CA 2.670 58.729 56.100 -0.068 0.000 0.960 412 R CB -0.353 29.922 30.300 -0.042 0.000 0.858 412 R HN 0.729 nan 8.270 nan 0.000 0.439 413 Q N 1.372 121.147 119.800 -0.042 0.000 1.975 413 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 413 Q C 1.033 177.013 176.000 -0.033 0.000 0.990 413 Q CA 1.885 57.671 55.803 -0.027 0.000 0.845 413 Q CB -0.990 27.747 28.738 -0.002 0.000 0.913 413 Q HN 0.667 nan 8.270 nan 0.000 0.420 414 E N 0.712 120.902 120.200 -0.015 0.000 2.847 414 E HA 0.122 4.472 4.350 -0.000 0.000 0.290 414 E C 0.180 176.662 176.600 -0.198 0.000 1.103 414 E CA 0.262 56.675 56.400 0.021 0.000 1.173 414 E CB -0.700 29.103 29.700 0.171 0.000 1.045 414 E HN 0.545 nan 8.360 nan 0.000 0.461 415 S N -0.631 115.059 115.700 -0.016 0.000 1.707 415 S HA -0.323 4.147 4.470 -0.000 0.000 0.235 415 S C 0.843 175.471 174.600 0.047 0.000 0.875 415 S CA 1.507 59.711 58.200 0.007 0.000 1.437 415 S CB -1.206 62.020 63.200 0.044 0.000 1.819 415 S HN 0.677 nan 8.310 nan 0.000 0.531 416 F N 3.178 123.136 119.950 0.014 0.000 2.163 416 F HA 0.374 4.901 4.527 -0.000 0.000 0.297 416 F C 1.709 177.610 175.800 0.168 0.000 1.094 416 F CA 1.541 59.633 58.000 0.153 0.000 1.290 416 F CB -0.853 38.392 39.000 0.408 0.000 1.017 416 F HN 0.433 nan 8.300 nan 0.000 0.483 417 A N 0.449 123.273 122.820 0.006 0.000 2.802 417 A HA 0.382 4.702 4.320 -0.000 0.000 0.204 417 A C -0.112 177.178 177.584 -0.490 0.000 1.677 417 A CA 1.095 53.023 52.037 -0.182 0.000 1.023 417 A CB -0.858 18.076 19.000 -0.109 0.000 1.619 417 A HN 0.995 nan 8.150 nan 0.000 0.751 418 F N 0.000 119.924 119.950 -0.043 0.000 2.286 418 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 418 F CA 0.000 58.010 58.000 0.016 0.000 1.383 418 F CB 0.000 39.022 39.000 0.037 0.000 1.145 418 F HN 0.000 nan 8.300 nan 0.000 0.574