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 3aqn_1_A DATA FIRST_RESID 17 DATA SEQUENCE QVTVIPREQH AISRKDISEN ALKVMYRLNK AGYEAWLVGG GVRDLLLGKK DATA SEQUENCE PKDFDVTTNA TPEQVRKLFR NCRLVGRRFR LAHVMFGPEI IEVATFRGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XNIFGSIEED AQRRDFTINS LYYSVADFTV DATA SEQUENCE RDYVGGMKDL KDGVIRLIGN PETRYREDPV RMLRAVRFAA KLGMRISPET DATA SEQUENCE AEPIPRLATL LNDIPPAHLF EESLKLLQAG YGYETYKLLC EYHLFQPLFP DATA SEQUENCE TITRYFTENG DSPMERIIEQ VLKNTDTRIH NDMRVNPAFL FAAMFWYPLL DATA SEQUENCE ETAQKIAQES GLTYHDAFAL AMNDVLDEAC RSLAIPKRLT TLTRDIWQLQ DATA SEQUENCE LRMSRRQGKR AWKLLEHPKF RAAYDLLALR AEVERNAELQ RLVKWWGEFQ DATA SEQUENCE VSAPPDQKGM L 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 176.019 176.000 0.031 0.000 1.003 17 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 17 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 18 V N 3.609 123.547 119.914 0.040 0.000 2.125 18 V HA 0.348 4.468 4.120 0.001 0.000 0.263 18 V C 0.740 176.870 176.094 0.061 0.000 1.365 18 V CA 1.160 63.487 62.300 0.046 0.000 1.276 18 V CB 0.389 32.236 31.823 0.041 0.000 1.350 18 V HN 0.659 nan 8.190 nan 0.000 0.487 19 T N 1.854 116.455 114.554 0.078 0.000 3.054 19 T HA 0.125 4.476 4.350 0.001 0.000 0.259 19 T C 0.605 175.340 174.700 0.058 0.000 1.092 19 T CA 0.747 62.918 62.100 0.117 0.000 1.121 19 T CB 0.611 69.620 68.868 0.233 0.000 0.912 19 T HN 0.518 nan 8.240 nan 0.000 0.489 20 V N 1.375 121.324 119.914 0.058 0.000 2.443 20 V HA 0.663 4.784 4.120 0.001 0.000 0.293 20 V C -1.265 174.873 176.094 0.074 0.000 1.021 20 V CA -1.446 60.885 62.300 0.053 0.000 0.848 20 V CB 1.400 33.264 31.823 0.069 0.000 0.998 20 V HN 0.556 nan 8.190 nan 0.000 0.424 21 I N 9.506 130.131 120.570 0.092 0.000 2.382 21 I HA 0.637 4.807 4.170 0.001 0.000 0.286 21 I C -2.500 173.745 176.117 0.213 0.000 1.002 21 I CA -2.389 58.989 61.300 0.129 0.000 1.135 21 I CB 2.581 40.654 38.000 0.122 0.000 1.288 21 I HN 0.480 nan 8.210 nan 0.000 0.448 22 P HA 0.193 nan 4.420 nan 0.000 0.274 22 P C 0.222 177.555 177.300 0.056 0.000 1.231 22 P CA -0.387 62.793 63.100 0.133 0.000 0.790 22 P CB 0.698 32.435 31.700 0.062 0.000 0.951 23 R N 2.713 123.202 120.500 -0.017 0.000 2.140 23 R HA -0.262 4.079 4.340 0.001 0.000 0.250 23 R C 1.801 177.866 176.300 -0.391 0.000 1.150 23 R CA 2.217 58.133 56.100 -0.307 0.000 0.966 23 R CB -0.338 29.949 30.300 -0.021 0.000 0.869 23 R HN 0.626 nan 8.270 nan 0.000 0.445 24 E N 0.878 120.978 120.200 -0.166 0.000 2.046 24 E HA -0.253 4.098 4.350 0.001 0.000 0.190 24 E C 1.709 178.262 176.600 -0.078 0.000 0.982 24 E CA 1.626 57.960 56.400 -0.110 0.000 0.800 24 E CB -0.455 29.209 29.700 -0.059 0.000 0.756 24 E HN 0.752 nan 8.360 nan 0.000 0.449 25 Q N 0.979 120.759 119.800 -0.033 0.000 2.378 25 Q HA -0.048 4.293 4.340 0.001 0.000 0.205 25 Q C 0.966 177.016 176.000 0.083 0.000 0.954 25 Q CA 0.633 56.451 55.803 0.025 0.000 0.901 25 Q CB -0.621 28.143 28.738 0.044 0.000 0.981 25 Q HN 0.559 nan 8.270 nan 0.000 0.483 26 H N -0.522 118.594 119.070 0.076 0.000 2.467 26 H HA 0.612 5.169 4.556 0.001 0.000 0.331 26 H C -0.687 174.698 175.328 0.094 0.000 1.120 26 H CA -0.655 55.447 56.048 0.089 0.000 1.270 26 H CB 1.035 30.866 29.762 0.116 0.000 1.466 26 H HN 0.131 nan 8.280 nan 0.000 0.504 27 A N 5.453 128.470 122.820 0.328 0.000 2.573 27 A HA -0.078 4.243 4.320 0.001 0.000 0.250 27 A C 1.371 179.189 177.584 0.390 0.000 1.049 27 A CA -0.289 51.885 52.037 0.228 0.000 0.767 27 A CB -0.510 18.590 19.000 0.165 0.000 0.965 27 A HN 0.879 nan 8.150 nan 0.000 0.514 28 I N 3.581 124.250 120.570 0.166 0.000 3.344 28 I HA -0.115 4.056 4.170 0.001 0.000 0.311 28 I C 1.360 177.658 176.117 0.301 0.000 1.283 28 I CA 1.330 62.686 61.300 0.093 0.000 1.297 28 I CB -1.783 36.245 38.000 0.047 0.000 1.021 28 I HN 0.893 nan 8.210 nan 0.000 0.574 29 S N 2.438 118.381 115.700 0.404 0.000 4.531 29 S HA -0.201 4.269 4.470 0.001 0.000 0.544 29 S C 0.327 175.101 174.600 0.290 0.000 0.972 29 S CA 0.330 58.682 58.200 0.254 0.000 1.138 29 S CB -0.287 63.004 63.200 0.150 0.000 1.052 29 S HN 0.552 nan 8.310 nan 0.000 0.472 30 R N 3.781 124.379 120.500 0.163 0.000 2.346 30 R HA 0.344 4.684 4.340 0.001 0.000 0.311 30 R C 1.276 177.655 176.300 0.131 0.000 0.983 30 R CA -0.910 55.301 56.100 0.185 0.000 0.880 30 R CB 0.889 31.267 30.300 0.130 0.000 1.100 30 R HN 0.718 nan 8.270 nan 0.000 0.453 31 K N 2.619 123.151 120.400 0.220 0.000 2.293 31 K HA -0.241 4.080 4.320 0.001 0.000 0.204 31 K C 0.120 176.758 176.600 0.062 0.000 1.045 31 K CA 1.838 58.205 56.287 0.133 0.000 0.933 31 K CB 0.101 32.760 32.500 0.265 0.000 0.736 31 K HN 0.628 nan 8.250 nan 0.000 0.463 32 D N 0.331 120.779 120.400 0.079 0.000 2.269 32 D HA -0.106 4.535 4.640 0.001 0.000 0.208 32 D C 1.476 177.778 176.300 0.003 0.000 0.963 32 D CA 0.847 54.871 54.000 0.041 0.000 0.864 32 D CB 0.066 40.898 40.800 0.054 0.000 0.936 32 D HN 0.403 nan 8.370 nan 0.000 0.505 33 I N 0.460 121.034 120.570 0.006 0.000 3.914 33 I HA 0.043 4.214 4.170 0.001 0.000 0.333 33 I C 0.264 176.376 176.117 -0.009 0.000 1.449 33 I CA -0.054 61.253 61.300 0.011 0.000 1.135 33 I CB 0.286 38.313 38.000 0.046 0.000 1.073 33 I HN -0.291 nan 8.210 nan 0.000 0.401 34 S N 1.688 117.316 115.700 -0.120 0.000 2.438 34 S HA 0.227 4.698 4.470 0.001 0.000 0.293 34 S C 0.140 174.440 174.600 -0.500 0.000 1.141 34 S CA -0.413 57.577 58.200 -0.349 0.000 1.080 34 S CB 1.222 64.257 63.200 -0.275 0.000 0.978 34 S HN 0.291 nan 8.310 nan 0.000 0.479 35 E N 2.088 121.764 120.200 -0.872 0.000 2.418 35 E HA 0.015 4.366 4.350 0.001 0.000 0.261 35 E C -0.166 176.115 176.600 -0.532 0.000 1.070 35 E CA -0.177 55.858 56.400 -0.608 0.000 0.931 35 E CB 0.329 29.631 29.700 -0.662 0.000 0.954 35 E HN 0.437 nan 8.360 nan 0.000 0.439 36 N N 1.986 120.465 118.700 -0.369 0.000 3.105 36 N HA 0.027 4.768 4.740 0.001 0.000 0.309 36 N C -0.237 175.043 175.510 -0.384 0.000 1.291 36 N CA 0.165 53.028 53.050 -0.312 0.000 1.153 36 N CB 0.177 38.564 38.487 -0.168 0.000 1.447 36 N HN 0.422 nan 8.380 nan 0.000 0.555 37 A N -0.205 122.318 122.820 -0.494 0.000 2.278 37 A HA 0.117 4.438 4.320 0.001 0.000 0.212 37 A C 1.740 179.166 177.584 -0.262 0.000 1.213 37 A CA 0.011 51.804 52.037 -0.407 0.000 0.840 37 A CB -0.211 18.546 19.000 -0.406 0.000 0.866 37 A HN 0.418 nan 8.150 nan 0.000 0.489 38 L N -0.765 120.252 121.223 -0.343 0.000 2.093 38 L HA -0.144 4.197 4.340 0.001 0.000 0.208 38 L C 2.280 178.775 176.870 -0.625 0.000 1.085 38 L CA 1.259 55.836 54.840 -0.438 0.000 0.755 38 L CB -0.538 41.185 42.059 -0.561 0.000 0.904 38 L HN 0.371 nan 8.230 nan 0.000 0.435 39 K N -0.173 119.954 120.400 -0.455 0.000 2.280 39 K HA -0.157 4.163 4.320 0.001 0.000 0.202 39 K C 2.001 178.580 176.600 -0.035 0.000 1.047 39 K CA 1.172 57.288 56.287 -0.286 0.000 0.942 39 K CB -0.092 32.363 32.500 -0.076 0.000 0.739 39 K HN 0.217 nan 8.250 nan 0.000 0.457 40 V N 0.570 120.520 119.914 0.060 0.000 2.725 40 V HA -0.129 3.992 4.120 0.001 0.000 0.247 40 V C 1.813 178.052 176.094 0.242 0.000 1.058 40 V CA 0.965 63.400 62.300 0.225 0.000 1.080 40 V CB -0.113 31.901 31.823 0.319 0.000 0.713 40 V HN 0.236 nan 8.190 nan 0.000 0.465 41 M N -0.981 118.715 119.600 0.160 0.000 2.132 41 M HA -0.100 4.381 4.480 0.001 0.000 0.263 41 M C 2.308 178.777 176.300 0.281 0.000 1.065 41 M CA 1.891 57.311 55.300 0.199 0.000 1.122 41 M CB -0.865 31.834 32.600 0.164 0.000 1.365 41 M HN 0.389 nan 8.290 nan 0.000 0.411 42 Y N 0.725 121.038 120.300 0.023 0.000 2.114 42 Y HA -0.224 4.327 4.550 0.001 0.000 0.282 42 Y C 2.689 178.590 175.900 0.001 0.000 1.165 42 Y CA 1.506 59.605 58.100 -0.000 0.000 1.148 42 Y CB -1.159 37.295 38.460 -0.009 0.000 0.972 42 Y HN 0.218 nan 8.280 nan 0.000 0.504 43 R N -0.009 120.597 120.500 0.177 0.000 2.081 43 R HA -0.147 4.194 4.340 0.001 0.000 0.235 43 R C 2.238 178.610 176.300 0.120 0.000 1.131 43 R CA 1.195 57.322 56.100 0.045 0.000 0.960 43 R CB -0.438 29.757 30.300 -0.176 0.000 0.856 43 R HN 0.324 nan 8.270 nan 0.000 0.436 44 L N 0.068 121.435 121.223 0.241 0.000 2.005 44 L HA -0.191 4.149 4.340 0.001 0.000 0.207 44 L C 1.997 178.967 176.870 0.166 0.000 1.072 44 L CA 1.809 56.826 54.840 0.295 0.000 0.744 44 L CB -0.523 41.713 42.059 0.295 0.000 0.895 44 L HN 0.355 nan 8.230 nan 0.000 0.433 45 N N -0.261 118.499 118.700 0.100 0.000 2.084 45 N HA -0.209 4.532 4.740 0.001 0.000 0.190 45 N C 1.718 177.210 175.510 -0.031 0.000 1.030 45 N CA 1.103 54.161 53.050 0.013 0.000 0.849 45 N CB -0.006 38.452 38.487 -0.047 0.000 1.012 45 N HN 0.271 nan 8.380 nan 0.000 0.423 46 K N 0.557 120.940 120.400 -0.028 0.000 2.152 46 K HA -0.063 4.258 4.320 0.001 0.000 0.206 46 K C 1.341 177.891 176.600 -0.083 0.000 1.048 46 K CA 1.025 57.279 56.287 -0.054 0.000 0.933 46 K CB 0.021 32.499 32.500 -0.036 0.000 0.721 46 K HN 0.170 nan 8.250 nan 0.000 0.447 47 A N 0.112 122.872 122.820 -0.099 0.000 2.370 47 A HA 0.311 4.632 4.320 0.001 0.000 0.238 47 A C 1.252 178.549 177.584 -0.478 0.000 1.289 47 A CA 0.578 52.481 52.037 -0.222 0.000 0.885 47 A CB -0.287 18.622 19.000 -0.152 0.000 0.961 47 A HN 0.403 nan 8.150 nan 0.000 0.499 48 G N -1.764 106.853 108.800 -0.306 0.000 2.241 48 G HA2 -0.303 3.657 3.960 0.001 0.000 0.244 48 G HA3 -0.303 3.657 3.960 0.001 0.000 0.244 48 G C 0.096 174.878 174.900 -0.196 0.000 0.998 48 G CA 0.453 45.383 45.100 -0.282 0.000 0.621 48 G HN 0.454 nan 8.290 nan 0.000 0.519 49 Y N 1.898 122.229 120.300 0.052 0.000 2.334 49 Y HA 0.573 5.123 4.550 0.001 0.000 0.325 49 Y C 0.963 176.908 175.900 0.075 0.000 1.308 49 Y CA -0.964 57.178 58.100 0.070 0.000 1.389 49 Y CB 0.456 38.954 38.460 0.064 0.000 1.328 49 Y HN 0.503 nan 8.280 nan 0.000 0.532 50 E N 0.630 121.013 120.200 0.305 0.000 2.222 50 E HA 0.870 5.220 4.350 0.001 0.000 0.267 50 E C -1.555 175.169 176.600 0.206 0.000 0.963 50 E CA -1.428 55.099 56.400 0.210 0.000 0.837 50 E CB 2.131 32.023 29.700 0.320 0.000 1.183 50 E HN 0.610 nan 8.360 nan 0.000 0.403 51 A N 1.922 124.752 122.820 0.018 0.000 2.437 51 A HA 0.521 4.842 4.320 0.001 0.000 0.293 51 A C -2.074 175.463 177.584 -0.080 0.000 1.038 51 A CA -0.818 51.258 52.037 0.064 0.000 0.708 51 A CB 0.528 19.570 19.000 0.069 0.000 1.251 51 A HN 0.615 nan 8.150 nan 0.000 0.409 52 W N 1.240 122.632 121.300 0.154 0.000 2.799 52 W HA 0.707 5.368 4.660 0.001 0.000 0.349 52 W C -0.550 176.042 176.519 0.123 0.000 1.100 52 W CA -0.814 56.651 57.345 0.201 0.000 1.174 52 W CB 1.509 31.191 29.460 0.370 0.000 1.427 52 W HN 0.495 nan 8.180 nan 0.000 0.547 53 L N 2.688 124.142 121.223 0.385 0.000 2.307 53 L HA 0.714 5.055 4.340 0.001 0.000 0.282 53 L C -0.309 176.593 176.870 0.052 0.000 1.051 53 L CA -0.948 54.004 54.840 0.187 0.000 0.804 53 L CB 1.144 43.308 42.059 0.175 0.000 1.197 53 L HN 0.266 nan 8.230 nan 0.000 0.431 54 V N 1.438 121.293 119.914 -0.099 0.000 2.789 54 V HA 0.941 5.062 4.120 0.001 0.000 0.311 54 V C 0.614 176.575 176.094 -0.222 0.000 1.073 54 V CA -0.230 61.897 62.300 -0.287 0.000 0.921 54 V CB 0.616 32.172 31.823 -0.445 0.000 1.009 54 V HN 1.009 nan 8.190 nan 0.000 0.426 55 G N 3.017 111.676 108.800 -0.236 0.000 2.646 55 G HA2 -0.208 3.753 3.960 0.001 0.000 0.324 55 G HA3 -0.208 3.753 3.960 0.001 0.000 0.324 55 G C 1.182 175.965 174.900 -0.195 0.000 1.195 55 G CA 1.150 46.132 45.100 -0.196 0.000 0.976 55 G HN 2.059 nan 8.290 nan 0.000 0.546 56 G N 0.317 109.010 108.800 -0.179 0.000 2.808 56 G HA2 -0.035 3.926 3.960 0.001 0.000 0.225 56 G HA3 -0.035 3.926 3.960 0.001 0.000 0.225 56 G C 2.049 176.805 174.900 -0.239 0.000 1.210 56 G CA 3.238 48.230 45.100 -0.180 0.000 0.777 56 G HN 1.953 nan 8.290 nan 0.000 0.640 57 G N 0.320 108.915 108.800 -0.340 0.000 2.484 57 G HA2 -0.105 3.855 3.960 0.001 0.000 0.215 57 G HA3 -0.105 3.855 3.960 0.001 0.000 0.215 57 G C 2.021 176.743 174.900 -0.297 0.000 1.219 57 G CA 2.886 47.701 45.100 -0.475 0.000 0.791 57 G HN 1.178 nan 8.290 nan 0.000 0.550 58 V N -0.313 119.465 119.914 -0.227 0.000 2.527 58 V HA -0.217 3.904 4.120 0.001 0.000 0.255 58 V C 2.480 178.499 176.094 -0.126 0.000 1.081 58 V CA 2.551 64.763 62.300 -0.146 0.000 1.092 58 V CB -0.703 31.070 31.823 -0.084 0.000 0.673 58 V HN 0.404 nan 8.190 nan 0.000 0.470 59 R N 0.362 120.774 120.500 -0.147 0.000 2.064 59 R HA -0.140 4.201 4.340 0.001 0.000 0.228 59 R C 2.252 178.488 176.300 -0.107 0.000 1.144 59 R CA 2.045 58.069 56.100 -0.127 0.000 0.932 59 R CB -0.547 29.656 30.300 -0.162 0.000 0.833 59 R HN 0.565 nan 8.270 nan 0.000 0.429 60 D N 0.950 121.275 120.400 -0.124 0.000 2.149 60 D HA -0.190 4.451 4.640 0.001 0.000 0.198 60 D C 2.046 178.303 176.300 -0.072 0.000 0.990 60 D CA 1.073 55.017 54.000 -0.095 0.000 0.839 60 D CB -0.162 40.571 40.800 -0.112 0.000 0.948 60 D HN 0.305 nan 8.370 nan 0.000 0.460 61 L N 0.210 121.378 121.223 -0.093 0.000 2.046 61 L HA -0.157 4.184 4.340 0.001 0.000 0.208 61 L C 2.501 179.365 176.870 -0.009 0.000 1.077 61 L CA 0.770 55.579 54.840 -0.052 0.000 0.747 61 L CB -0.326 41.685 42.059 -0.080 0.000 0.896 61 L HN 0.047 nan 8.230 nan 0.000 0.432 62 L N -0.863 120.348 121.223 -0.019 0.000 2.291 62 L HA -0.156 4.185 4.340 0.001 0.000 0.214 62 L C 2.187 179.069 176.870 0.019 0.000 1.120 62 L CA 0.631 55.482 54.840 0.018 0.000 0.799 62 L CB -0.179 41.878 42.059 -0.004 0.000 0.925 62 L HN 0.241 nan 8.230 nan 0.000 0.446 63 L N -1.073 120.147 121.223 -0.006 0.000 2.509 63 L HA 0.152 4.493 4.340 0.001 0.000 0.222 63 L C 1.728 178.602 176.870 0.007 0.000 1.123 63 L CA 0.778 55.616 54.840 -0.003 0.000 0.856 63 L CB -0.058 41.988 42.059 -0.021 0.000 0.985 63 L HN 0.428 nan 8.230 nan 0.000 0.456 64 G N -0.376 108.430 108.800 0.010 0.000 2.345 64 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 64 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 64 G C 0.350 175.257 174.900 0.011 0.000 1.058 64 G CA -0.200 44.911 45.100 0.018 0.000 0.632 64 G HN 0.323 nan 8.290 nan 0.000 0.508 65 K N 1.401 121.802 120.400 0.001 0.000 2.380 65 K HA 0.421 4.742 4.320 0.001 0.000 0.267 65 K C 0.294 176.892 176.600 -0.004 0.000 0.990 65 K CA 0.020 56.309 56.287 0.003 0.000 0.946 65 K CB 0.663 33.165 32.500 0.003 0.000 0.937 65 K HN 0.238 nan 8.250 nan 0.000 0.491 66 K N 2.671 123.077 120.400 0.009 0.000 2.412 66 K HA 0.071 4.392 4.320 0.001 0.000 0.281 66 K C -2.214 174.372 176.600 -0.023 0.000 1.027 66 K CA -1.407 54.889 56.287 0.015 0.000 0.989 66 K CB 0.166 32.686 32.500 0.034 0.000 0.935 66 K HN 0.348 nan 8.250 nan 0.000 0.475 67 P HA 0.024 nan 4.420 nan 0.000 0.270 67 P C -0.419 176.798 177.300 -0.138 0.000 1.223 67 P CA -0.099 62.856 63.100 -0.242 0.000 0.785 67 P CB 0.590 31.877 31.700 -0.690 0.000 0.923 68 K N -0.027 120.281 120.400 -0.153 0.000 2.374 68 K HA 0.228 4.549 4.320 0.001 0.000 0.202 68 K C -0.253 176.310 176.600 -0.062 0.000 1.040 68 K CA 0.119 56.373 56.287 -0.054 0.000 1.085 68 K CB 0.509 32.999 32.500 -0.018 0.000 0.873 68 K HN 0.406 nan 8.250 nan 0.000 0.539 69 D N -0.604 119.676 120.400 -0.199 0.000 2.706 69 D HA 0.259 4.900 4.640 0.001 0.000 0.227 69 D C -1.756 174.326 176.300 -0.362 0.000 1.233 69 D CA -0.508 53.414 54.000 -0.129 0.000 0.768 69 D CB 1.205 41.949 40.800 -0.094 0.000 1.490 69 D HN -0.204 nan 8.370 nan 0.000 0.458 70 F N 1.348 121.233 119.950 -0.109 0.000 2.499 70 F HA 0.375 4.903 4.527 0.001 0.000 0.333 70 F C -0.405 175.322 175.800 -0.122 0.000 1.138 70 F CA -0.741 57.187 58.000 -0.119 0.000 0.945 70 F CB 1.632 40.547 39.000 -0.141 0.000 1.181 70 F HN -0.069 nan 8.300 nan 0.000 0.435 71 D N 2.393 122.803 120.400 0.018 0.000 2.492 71 D HA 0.502 5.142 4.640 0.001 0.000 0.248 71 D C -0.648 175.646 176.300 -0.009 0.000 1.101 71 D CA -0.654 53.330 54.000 -0.027 0.000 0.840 71 D CB 2.163 42.928 40.800 -0.060 0.000 1.209 71 D HN 0.348 nan 8.370 nan 0.000 0.524 72 V N 0.220 120.127 119.914 -0.012 0.000 2.713 72 V HA 0.863 4.984 4.120 0.001 0.000 0.307 72 V C -0.196 175.881 176.094 -0.029 0.000 1.052 72 V CA -0.330 61.978 62.300 0.014 0.000 0.967 72 V CB 1.829 33.668 31.823 0.026 0.000 1.019 72 V HN 0.591 nan 8.190 nan 0.000 0.459 73 T N 2.667 117.223 114.554 0.003 0.000 2.863 73 T HA 0.688 5.039 4.350 0.001 0.000 0.285 73 T C -0.543 173.995 174.700 -0.270 0.000 1.009 73 T CA 0.143 62.159 62.100 -0.140 0.000 0.989 73 T CB 1.606 70.450 68.868 -0.039 0.000 1.004 73 T HN 1.380 nan 8.240 nan 0.000 0.455 74 T N 1.662 115.865 114.554 -0.584 0.000 2.883 74 T HA 0.415 4.766 4.350 0.001 0.000 0.301 74 T C 0.402 174.651 174.700 -0.752 0.000 1.158 74 T CA -0.723 61.069 62.100 -0.514 0.000 1.007 74 T CB 1.032 69.760 68.868 -0.234 0.000 1.186 74 T HN 0.794 nan 8.240 nan 0.000 0.499 75 N N 1.810 120.360 118.700 -0.251 0.000 2.322 75 N HA 0.354 5.095 4.740 0.001 0.000 0.216 75 N C 0.306 175.677 175.510 -0.232 0.000 1.144 75 N CA -0.765 52.300 53.050 0.025 0.000 0.830 75 N CB 0.424 39.154 38.487 0.404 0.000 1.034 75 N HN 0.492 nan 8.380 nan 0.000 0.484 76 A N 0.908 123.465 122.820 -0.437 0.000 2.309 76 A HA 0.341 4.662 4.320 0.001 0.000 0.298 76 A C 0.469 177.752 177.584 -0.502 0.000 1.165 76 A CA -0.486 51.130 52.037 -0.703 0.000 0.821 76 A CB 0.495 18.939 19.000 -0.925 0.000 1.102 76 A HN 0.290 nan 8.150 nan 0.000 0.500 77 T N 4.499 118.780 114.554 -0.455 0.000 2.946 77 T HA 0.108 4.459 4.350 0.001 0.000 0.312 77 T C -1.637 172.928 174.700 -0.226 0.000 1.066 77 T CA -0.048 61.849 62.100 -0.338 0.000 1.138 77 T CB 0.168 68.930 68.868 -0.178 0.000 1.014 77 T HN 0.482 nan 8.240 nan 0.000 0.544 78 P HA -0.141 nan 4.420 nan 0.000 0.218 78 P C 1.423 178.687 177.300 -0.059 0.000 1.146 78 P CA 0.895 63.924 63.100 -0.119 0.000 0.813 78 P CB 0.181 31.824 31.700 -0.096 0.000 0.778 79 E N -0.056 120.136 120.200 -0.014 0.000 2.046 79 E HA -0.207 4.144 4.350 0.001 0.000 0.190 79 E C 1.903 178.500 176.600 -0.005 0.000 0.982 79 E CA 0.980 57.390 56.400 0.017 0.000 0.800 79 E CB -0.233 29.499 29.700 0.052 0.000 0.756 79 E HN 0.280 nan 8.360 nan 0.000 0.449 80 Q N 0.067 119.833 119.800 -0.056 0.000 2.170 80 Q HA -0.119 4.222 4.340 0.001 0.000 0.203 80 Q C 2.315 178.303 176.000 -0.021 0.000 0.976 80 Q CA 1.463 57.241 55.803 -0.041 0.000 0.858 80 Q CB 0.157 28.787 28.738 -0.180 0.000 0.907 80 Q HN 0.225 nan 8.270 nan 0.000 0.433 81 V N 0.629 120.471 119.914 -0.120 0.000 2.379 81 V HA -0.226 3.894 4.120 0.001 0.000 0.245 81 V C 2.088 178.137 176.094 -0.076 0.000 1.044 81 V CA 1.632 63.836 62.300 -0.161 0.000 1.036 81 V CB -0.500 31.143 31.823 -0.300 0.000 0.664 81 V HN 0.248 nan 8.190 nan 0.000 0.453 82 R N 0.129 120.609 120.500 -0.033 0.000 2.103 82 R HA -0.203 4.138 4.340 0.001 0.000 0.242 82 R C 2.451 178.813 176.300 0.103 0.000 1.142 82 R CA 1.863 57.978 56.100 0.025 0.000 0.960 82 R CB -0.304 30.012 30.300 0.028 0.000 0.858 82 R HN 0.445 nan 8.270 nan 0.000 0.439 83 K N 0.292 120.761 120.400 0.116 0.000 2.044 83 K HA -0.052 4.269 4.320 0.001 0.000 0.204 83 K C 1.638 178.354 176.600 0.193 0.000 1.049 83 K CA 0.738 57.105 56.287 0.133 0.000 0.945 83 K CB 0.000 32.567 32.500 0.112 0.000 0.724 83 K HN 0.037 nan 8.250 nan 0.000 0.440 84 L N 0.731 122.134 121.223 0.300 0.000 2.675 84 L HA 0.007 4.347 4.340 0.001 0.000 0.238 84 L C 0.097 177.199 176.870 0.386 0.000 1.155 84 L CA 0.846 55.896 54.840 0.350 0.000 0.881 84 L CB 0.177 42.520 42.059 0.473 0.000 1.008 84 L HN 0.106 nan 8.230 nan 0.000 0.443 85 F N -1.950 118.024 119.950 0.041 0.000 2.825 85 F HA 0.224 4.752 4.527 0.001 0.000 0.322 85 F C 1.880 177.690 175.800 0.017 0.000 1.127 85 F CA -0.472 57.545 58.000 0.028 0.000 1.164 85 F CB -0.310 38.709 39.000 0.033 0.000 1.101 85 F HN -0.003 nan 8.300 nan 0.000 0.529 86 R N 0.803 121.397 120.500 0.158 0.000 2.134 86 R HA -0.253 4.088 4.340 0.001 0.000 0.248 86 R C 1.124 177.456 176.300 0.053 0.000 1.143 86 R CA 2.512 58.667 56.100 0.092 0.000 0.957 86 R CB -1.216 29.123 30.300 0.065 0.000 0.867 86 R HN 0.331 nan 8.270 nan 0.000 0.441 87 N N 0.061 118.772 118.700 0.018 0.000 2.430 87 N HA -0.085 4.656 4.740 0.001 0.000 0.186 87 N C 0.257 175.757 175.510 -0.016 0.000 1.032 87 N CA 0.689 53.731 53.050 -0.013 0.000 0.893 87 N CB -0.082 38.376 38.487 -0.047 0.000 0.957 87 N HN 0.243 nan 8.380 nan 0.000 0.442 88 C N 0.795 120.103 119.300 0.015 0.000 2.403 88 C HA 0.226 4.686 4.460 0.001 0.000 0.361 88 C C 1.040 176.049 174.990 0.031 0.000 1.274 88 C CA -0.797 58.229 59.018 0.014 0.000 2.433 88 C CB 0.620 28.416 27.740 0.095 0.000 2.323 88 C HN 0.425 nan 8.230 nan 0.000 0.614 89 R N 2.338 122.843 120.500 0.007 0.000 4.071 89 R HA 0.314 4.655 4.340 0.001 0.000 0.220 89 R C -0.558 175.784 176.300 0.070 0.000 1.614 89 R CA 0.013 56.127 56.100 0.023 0.000 1.505 89 R CB -0.674 29.621 30.300 -0.008 0.000 1.384 89 R HN 0.693 nan 8.270 nan 0.000 0.758 90 L N -0.587 120.688 121.223 0.088 0.000 2.261 90 L HA 0.469 4.810 4.340 0.001 0.000 0.289 90 L C -0.340 176.581 176.870 0.085 0.000 1.059 90 L CA -0.981 53.921 54.840 0.103 0.000 0.816 90 L CB 1.075 43.196 42.059 0.105 0.000 1.191 90 L HN -0.060 nan 8.230 nan 0.000 0.431 91 V N 3.272 123.250 119.914 0.106 0.000 2.649 91 V HA 0.483 4.604 4.120 0.001 0.000 0.292 91 V C 1.317 177.441 176.094 0.050 0.000 1.055 91 V CA -0.032 62.318 62.300 0.083 0.000 1.023 91 V CB 1.067 32.953 31.823 0.105 0.000 0.992 91 V HN 0.956 nan 8.190 nan 0.000 0.480 92 G N 2.775 111.583 108.800 0.013 0.000 2.616 92 G HA2 0.583 4.544 3.960 0.001 0.000 0.268 92 G HA3 0.583 4.544 3.960 0.001 0.000 0.268 92 G C -0.301 174.574 174.900 -0.042 0.000 1.213 92 G CA -0.371 44.726 45.100 -0.004 0.000 0.926 92 G HN 0.886 nan 8.290 nan 0.000 0.523 93 R N -2.209 118.280 120.500 -0.018 0.000 4.072 93 R HA -0.090 4.250 4.340 0.001 0.000 0.387 93 R C -0.173 176.116 176.300 -0.019 0.000 0.241 93 R CA 0.115 56.206 56.100 -0.014 0.000 1.243 93 R CB -0.744 29.539 30.300 -0.029 0.000 1.145 93 R HN 0.964 nan 8.270 nan 0.000 0.489 94 R N -1.474 119.034 120.500 0.013 0.000 1.317 94 R HA -0.118 4.223 4.340 0.001 0.000 0.418 94 R C -0.795 175.567 176.300 0.103 0.000 1.296 94 R CA 0.554 56.675 56.100 0.034 0.000 0.915 94 R CB -1.495 28.782 30.300 -0.038 0.000 2.946 94 R HN 0.533 nan 8.270 nan 0.000 0.503 95 F N 4.760 124.711 119.950 0.002 0.000 2.602 95 F HA 0.033 4.561 4.527 0.001 0.000 0.367 95 F C 1.927 177.745 175.800 0.030 0.000 1.126 95 F CA 1.431 59.441 58.000 0.017 0.000 1.321 95 F CB 0.535 39.544 39.000 0.015 0.000 1.094 95 F HN 0.778 nan 8.300 nan 0.000 0.594 96 R N 2.350 122.418 120.500 -0.720 0.000 3.910 96 R HA -0.347 3.993 4.340 0.001 0.000 0.415 96 R C 0.194 176.375 176.300 -0.199 0.000 0.241 96 R CA 0.313 56.107 56.100 -0.511 0.000 1.327 96 R CB -1.642 28.369 30.300 -0.483 0.000 1.012 96 R HN 1.141 nan 8.270 nan 0.000 0.557 97 L N -0.111 121.039 121.223 -0.122 0.000 3.854 97 L HA -0.146 4.194 4.340 0.001 0.000 0.460 97 L C 0.094 177.000 176.870 0.059 0.000 1.228 97 L CA 1.503 56.338 54.840 -0.008 0.000 0.760 97 L CB -1.291 40.777 42.059 0.014 0.000 1.597 97 L HN 0.862 nan 8.230 nan 0.000 0.852 98 A N 1.419 124.249 122.820 0.016 0.000 2.302 98 A HA 0.638 4.959 4.320 0.001 0.000 0.285 98 A C 0.031 177.716 177.584 0.169 0.000 1.105 98 A CA -0.202 51.857 52.037 0.036 0.000 0.816 98 A CB 0.374 19.315 19.000 -0.099 0.000 1.067 98 A HN 0.622 nan 8.150 nan 0.000 0.489 99 H N 0.016 119.059 119.070 -0.046 0.000 2.589 99 H HA 0.557 5.114 4.556 0.001 0.000 0.351 99 H C -1.463 173.882 175.328 0.029 0.000 1.074 99 H CA -0.555 55.490 56.048 -0.006 0.000 1.203 99 H CB 2.053 31.822 29.762 0.011 0.000 1.558 99 H HN 0.411 nan 8.280 nan 0.000 0.522 100 V N 4.983 124.954 119.914 0.095 0.000 2.656 100 V HA 0.239 4.360 4.120 0.001 0.000 0.307 100 V C -0.134 176.097 176.094 0.228 0.000 1.051 100 V CA -0.685 61.720 62.300 0.174 0.000 0.893 100 V CB 2.308 34.278 31.823 0.244 0.000 0.999 100 V HN 0.689 nan 8.190 nan 0.000 0.426 101 M N 4.071 123.813 119.600 0.236 0.000 2.537 101 M HA 0.575 5.056 4.480 0.001 0.000 0.324 101 M C -1.272 175.243 176.300 0.357 0.000 1.187 101 M CA 0.206 55.664 55.300 0.263 0.000 0.993 101 M CB 1.927 34.613 32.600 0.143 0.000 1.666 101 M HN 0.591 nan 8.290 nan 0.000 0.461 102 F N 0.987 120.940 119.950 0.005 0.000 1.996 102 F HA 0.560 5.088 4.527 0.001 0.000 0.222 102 F C 1.406 177.203 175.800 -0.004 0.000 1.203 102 F CA 0.713 58.709 58.000 -0.006 0.000 1.296 102 F CB -0.515 38.471 39.000 -0.023 0.000 1.782 102 F HN 0.679 nan 8.300 nan 0.000 0.334 103 G N -0.330 108.621 108.800 0.251 0.000 2.694 103 G HA2 0.268 4.229 3.960 0.001 0.000 0.212 103 G HA3 0.268 4.229 3.960 0.001 0.000 0.212 103 G C -1.746 173.207 174.900 0.089 0.000 2.030 103 G CA 0.029 45.202 45.100 0.122 0.000 0.731 103 G HN 0.145 nan 8.290 nan 0.000 0.795 104 P HA 0.251 nan 4.420 nan 0.000 0.255 104 P C -0.193 177.126 177.300 0.031 0.000 1.248 104 P CA 0.270 63.395 63.100 0.042 0.000 0.807 104 P CB 0.658 32.375 31.700 0.028 0.000 1.150 105 E N 1.068 121.286 120.200 0.030 0.000 2.156 105 E HA 0.379 4.730 4.350 0.001 0.000 0.279 105 E C -0.933 175.658 176.600 -0.016 0.000 0.965 105 E CA -0.767 55.605 56.400 -0.045 0.000 0.789 105 E CB 0.596 30.181 29.700 -0.191 0.000 1.098 105 E HN -0.089 nan 8.360 nan 0.000 0.397 106 I N 4.334 124.881 120.570 -0.038 0.000 2.509 106 I HA 0.337 4.507 4.170 0.001 0.000 0.293 106 I C -0.707 175.337 176.117 -0.121 0.000 1.020 106 I CA -0.797 60.481 61.300 -0.035 0.000 1.088 106 I CB 1.467 39.459 38.000 -0.013 0.000 1.267 106 I HN 0.380 nan 8.210 nan 0.000 0.430 107 I N 4.014 124.506 120.570 -0.132 0.000 2.382 107 I HA 0.332 4.503 4.170 0.001 0.000 0.286 107 I C 0.085 176.076 176.117 -0.210 0.000 1.002 107 I CA -0.657 60.554 61.300 -0.148 0.000 1.135 107 I CB 1.285 39.215 38.000 -0.117 0.000 1.288 107 I HN 0.703 nan 8.210 nan 0.000 0.448 108 E N 5.315 125.374 120.200 -0.234 0.000 2.152 108 E HA 0.393 4.744 4.350 0.001 0.000 0.285 108 E C -1.067 175.450 176.600 -0.139 0.000 1.043 108 E CA -0.246 55.988 56.400 -0.277 0.000 0.839 108 E CB 1.108 30.682 29.700 -0.210 0.000 1.069 108 E HN 0.361 nan 8.360 nan 0.000 0.399 109 V N 4.583 124.423 119.914 -0.123 0.000 2.266 109 V HA 0.407 4.528 4.120 0.001 0.000 0.266 109 V C -0.054 175.955 176.094 -0.142 0.000 1.036 109 V CA -0.491 61.727 62.300 -0.136 0.000 0.828 109 V CB 0.707 32.408 31.823 -0.204 0.000 1.081 109 V HN 0.725 nan 8.190 nan 0.000 0.449 110 A N 3.000 125.744 122.820 -0.128 0.000 2.295 110 A HA 0.837 5.158 4.320 0.001 0.000 0.318 110 A C 0.387 177.842 177.584 -0.215 0.000 1.134 110 A CA -0.360 51.594 52.037 -0.138 0.000 0.827 110 A CB 0.852 19.805 19.000 -0.078 0.000 1.136 110 A HN 0.538 nan 8.150 nan 0.000 0.493 111 T N 1.567 115.991 114.554 -0.217 0.000 2.909 111 T HA 0.476 4.827 4.350 0.001 0.000 0.286 111 T C 0.127 174.761 174.700 -0.110 0.000 1.002 111 T CA 0.031 61.976 62.100 -0.259 0.000 1.074 111 T CB 0.180 68.922 68.868 -0.211 0.000 0.984 111 T HN 0.350 nan 8.240 nan 0.000 0.495 112 F N 1.972 121.942 119.950 0.033 0.000 2.640 112 F HA 0.179 4.706 4.527 0.001 0.000 0.329 112 F C 1.634 177.517 175.800 0.138 0.000 1.224 112 F CA -0.129 57.922 58.000 0.084 0.000 1.373 112 F CB 0.493 39.534 39.000 0.068 0.000 1.129 112 F HN 0.458 nan 8.300 nan 0.000 0.610 113 R N 0.145 120.861 120.500 0.360 0.000 2.855 113 R HA 0.898 5.239 4.340 0.001 0.000 0.266 113 R C -0.827 175.584 176.300 0.185 0.000 1.034 113 R CA -1.192 55.063 56.100 0.258 0.000 0.944 113 R CB 1.709 32.115 30.300 0.176 0.000 1.219 113 R HN 0.751 nan 8.270 nan 0.000 0.474 139 I N 2.272 122.690 120.570 -0.252 0.000 2.206 139 I HA 0.024 4.194 4.170 0.001 0.000 0.239 139 I C 0.521 176.575 176.117 -0.105 0.000 1.078 139 I CA 1.251 62.390 61.300 -0.268 0.000 1.367 139 I CB -0.074 37.640 38.000 -0.477 0.000 1.078 139 I HN 0.039 nan 8.210 nan 0.000 0.413 140 F N -0.258 119.751 119.950 0.098 0.000 2.557 140 F HA 0.810 5.338 4.527 0.001 0.000 0.336 140 F C 0.417 176.269 175.800 0.086 0.000 1.058 140 F CA -0.651 57.408 58.000 0.099 0.000 0.988 140 F CB 1.129 40.188 39.000 0.097 0.000 1.275 140 F HN -0.012 nan 8.300 nan 0.000 0.488 141 G N 0.061 109.076 108.800 0.358 0.000 2.539 141 G HA2 0.286 4.247 3.960 0.001 0.000 0.138 141 G HA3 0.286 4.247 3.960 0.001 0.000 0.138 141 G C -1.473 173.445 174.900 0.030 0.000 1.148 141 G CA -0.769 44.436 45.100 0.176 0.000 1.057 141 G HN 0.731 nan 8.290 nan 0.000 0.511 142 S N 0.952 116.602 115.700 -0.084 0.000 2.560 142 S HA 0.148 4.619 4.470 0.001 0.000 0.284 142 S C 1.672 175.945 174.600 -0.544 0.000 1.327 142 S CA -0.266 57.783 58.200 -0.251 0.000 1.055 142 S CB 1.290 64.380 63.200 -0.183 0.000 0.868 142 S HN 0.622 nan 8.310 nan 0.000 0.506 143 I N 1.780 121.850 120.570 -0.834 0.000 2.315 143 I HA -0.215 3.955 4.170 0.001 0.000 0.251 143 I C 2.087 177.848 176.117 -0.593 0.000 1.125 143 I CA 1.905 62.497 61.300 -1.180 0.000 1.392 143 I CB -0.559 36.873 38.000 -0.948 0.000 1.065 143 I HN 0.880 nan 8.210 nan 0.000 0.424 144 E N 0.430 120.438 120.200 -0.320 0.000 2.072 144 E HA -0.238 4.113 4.350 0.001 0.000 0.191 144 E C 1.994 178.479 176.600 -0.191 0.000 0.985 144 E CA 0.939 57.184 56.400 -0.258 0.000 0.801 144 E CB -0.062 29.326 29.700 -0.521 0.000 0.750 144 E HN 0.501 nan 8.360 nan 0.000 0.452 145 E N 0.223 120.311 120.200 -0.186 0.000 2.265 145 E HA -0.204 4.147 4.350 0.001 0.000 0.196 145 E C 1.363 177.949 176.600 -0.024 0.000 0.996 145 E CA 1.072 57.418 56.400 -0.089 0.000 0.832 145 E CB 0.035 29.703 29.700 -0.054 0.000 0.756 145 E HN 0.236 nan 8.360 nan 0.000 0.491 146 D N -0.113 120.264 120.400 -0.038 0.000 2.162 146 D HA -0.003 4.638 4.640 0.001 0.000 0.205 146 D C 1.783 178.176 176.300 0.156 0.000 0.964 146 D CA 1.010 55.083 54.000 0.121 0.000 0.847 146 D CB 0.017 41.000 40.800 0.304 0.000 0.988 146 D HN 0.096 nan 8.370 nan 0.000 0.480 147 A N 0.135 123.014 122.820 0.099 0.000 2.194 147 A HA -0.200 4.121 4.320 0.001 0.000 0.220 147 A C 1.889 179.550 177.584 0.127 0.000 1.162 147 A CA 1.291 53.437 52.037 0.181 0.000 0.674 147 A CB -0.369 18.713 19.000 0.137 0.000 0.789 147 A HN 0.269 nan 8.150 nan 0.000 0.470 148 Q N -0.806 119.037 119.800 0.073 0.000 2.297 148 Q HA 0.043 4.384 4.340 0.001 0.000 0.203 148 Q C 1.446 177.464 176.000 0.030 0.000 0.931 148 Q CA 0.413 56.237 55.803 0.035 0.000 0.885 148 Q CB -0.156 28.585 28.738 0.006 0.000 0.991 148 Q HN 0.635 nan 8.270 nan 0.000 0.498 149 R N 0.972 121.502 120.500 0.050 0.000 2.313 149 R HA 0.151 4.492 4.340 0.001 0.000 0.199 149 R C 0.464 176.784 176.300 0.033 0.000 0.958 149 R CA 0.061 56.185 56.100 0.040 0.000 1.047 149 R CB 0.060 30.397 30.300 0.062 0.000 0.955 149 R HN 0.089 nan 8.270 nan 0.000 0.481 150 R N 1.333 121.858 120.500 0.042 0.000 2.349 150 R HA 0.065 4.406 4.340 0.001 0.000 0.299 150 R C 0.253 176.539 176.300 -0.024 0.000 1.027 150 R CA -0.496 55.624 56.100 0.034 0.000 0.958 150 R CB 1.026 31.365 30.300 0.065 0.000 1.047 150 R HN -0.041 nan 8.270 nan 0.000 0.468 151 D N 2.280 122.656 120.400 -0.039 0.000 2.097 151 D HA -0.127 4.514 4.640 0.001 0.000 0.195 151 D C 0.278 176.263 176.300 -0.526 0.000 0.989 151 D CA 1.679 55.523 54.000 -0.261 0.000 0.827 151 D CB 0.025 40.731 40.800 -0.157 0.000 0.966 151 D HN 0.275 nan 8.370 nan 0.000 0.456 152 F N -0.651 119.263 119.950 -0.061 0.000 2.618 152 F HA 0.233 4.761 4.527 0.002 0.000 0.332 152 F C 1.904 177.661 175.800 -0.073 0.000 1.061 152 F CA -0.880 57.077 58.000 -0.072 0.000 0.974 152 F CB 1.093 40.021 39.000 -0.119 0.000 1.310 152 F HN -0.298 nan 8.300 nan 0.000 0.491 153 T N -1.184 113.459 114.554 0.148 0.000 2.708 153 T HA -0.191 4.160 4.350 0.001 0.000 0.266 153 T C 1.893 176.610 174.700 0.028 0.000 1.037 153 T CA 1.693 63.835 62.100 0.071 0.000 1.146 153 T CB -0.651 68.255 68.868 0.065 0.000 0.865 153 T HN 0.650 nan 8.240 nan 0.000 0.435 154 I N 1.178 121.742 120.570 -0.009 0.000 2.127 154 I HA -0.203 3.968 4.170 0.001 0.000 0.241 154 I C 1.789 177.842 176.117 -0.106 0.000 1.075 154 I CA 2.122 63.379 61.300 -0.071 0.000 1.334 154 I CB -0.936 36.986 38.000 -0.129 0.000 1.040 154 I HN 0.224 nan 8.210 nan 0.000 0.405 155 N N 0.611 119.224 118.700 -0.146 0.000 2.575 155 N HA -0.029 4.712 4.740 0.001 0.000 0.192 155 N C 0.533 175.979 175.510 -0.107 0.000 1.200 155 N CA 0.185 53.129 53.050 -0.176 0.000 0.897 155 N CB 0.099 38.436 38.487 -0.250 0.000 0.990 155 N HN 0.295 nan 8.380 nan 0.000 0.449 156 S N 0.646 116.316 115.700 -0.050 0.000 2.751 156 S HA 0.295 4.765 4.470 0.001 0.000 0.247 156 S C -0.084 174.554 174.600 0.062 0.000 1.103 156 S CA -0.418 57.781 58.200 -0.001 0.000 1.090 156 S CB 0.239 63.502 63.200 0.105 0.000 0.928 156 S HN 0.159 nan 8.310 nan 0.000 0.502 157 L N 1.659 122.864 121.223 -0.030 0.000 2.375 157 L HA 0.516 4.856 4.340 0.001 0.000 0.271 157 L C -0.923 175.938 176.870 -0.014 0.000 1.107 157 L CA -0.560 54.299 54.840 0.031 0.000 0.806 157 L CB 0.630 42.681 42.059 -0.013 0.000 1.146 157 L HN 0.243 nan 8.230 nan 0.000 0.447 158 Y N 1.122 121.383 120.300 -0.065 0.000 2.409 158 Y HA 0.405 4.956 4.550 0.001 0.000 0.343 158 Y C -0.804 175.280 175.900 0.306 0.000 0.973 158 Y CA -0.684 57.448 58.100 0.053 0.000 1.064 158 Y CB 1.673 39.980 38.460 -0.254 0.000 1.207 158 Y HN 0.309 nan 8.280 nan 0.000 0.452 159 Y N 1.650 122.234 120.300 0.472 0.000 2.361 159 Y HA 0.574 5.124 4.550 0.001 0.000 0.337 159 Y C -0.604 175.463 175.900 0.278 0.000 0.965 159 Y CA -0.564 57.754 58.100 0.363 0.000 1.091 159 Y CB 1.625 40.150 38.460 0.109 0.000 1.182 159 Y HN 0.555 nan 8.280 nan 0.000 0.450 160 S N 4.774 120.258 115.700 -0.360 0.000 2.437 160 S HA 0.308 4.779 4.470 0.001 0.000 0.305 160 S C 0.693 174.889 174.600 -0.673 0.000 1.109 160 S CA -0.539 57.160 58.200 -0.835 0.000 1.099 160 S CB 0.829 63.032 63.200 -1.662 0.000 1.004 160 S HN 0.757 nan 8.310 nan 0.000 0.475 161 V N 3.863 123.598 119.914 -0.298 0.000 2.809 161 V HA 0.099 4.220 4.120 0.001 0.000 0.256 161 V C 2.264 178.035 176.094 -0.539 0.000 1.080 161 V CA 1.525 63.635 62.300 -0.316 0.000 1.102 161 V CB -1.499 30.297 31.823 -0.044 0.000 0.705 161 V HN 0.845 nan 8.190 nan 0.000 0.475 162 A N 1.500 124.089 122.820 -0.386 0.000 2.168 162 A HA -0.079 4.242 4.320 0.001 0.000 0.215 162 A C 1.670 179.195 177.584 -0.099 0.000 1.152 162 A CA 1.527 53.420 52.037 -0.240 0.000 0.716 162 A CB -0.369 18.488 19.000 -0.238 0.000 0.794 162 A HN 0.822 nan 8.150 nan 0.000 0.465 163 D N -4.868 115.454 120.400 -0.129 0.000 2.475 163 D HA 0.056 4.697 4.640 0.001 0.000 0.306 163 D C 0.163 176.614 176.300 0.251 0.000 1.304 163 D CA -0.096 53.975 54.000 0.117 0.000 0.862 163 D CB -0.891 39.923 40.800 0.023 0.000 1.306 163 D HN 0.173 nan 8.370 nan 0.000 0.494 164 F N 1.193 121.003 119.950 -0.232 0.000 2.973 164 F HA -0.244 4.283 4.527 0.001 0.000 0.299 164 F C 0.771 176.487 175.800 -0.140 0.000 0.737 164 F CA 1.101 58.972 58.000 -0.215 0.000 1.151 164 F CB -2.652 36.344 39.000 -0.007 0.000 1.440 164 F HN 0.164 nan 8.300 nan 0.000 0.367 165 T N -2.173 112.359 114.554 -0.037 0.000 2.922 165 T HA 0.660 5.010 4.350 0.001 0.000 0.285 165 T C -0.193 174.518 174.700 0.018 0.000 1.005 165 T CA -0.266 61.889 62.100 0.092 0.000 1.061 165 T CB 2.328 71.278 68.868 0.136 0.000 1.007 165 T HN 0.470 nan 8.240 nan 0.000 0.502 166 V N 3.052 123.025 119.914 0.098 0.000 2.459 166 V HA 0.607 4.728 4.120 0.001 0.000 0.295 166 V C -0.618 175.501 176.094 0.041 0.000 1.029 166 V CA -1.047 61.301 62.300 0.079 0.000 0.874 166 V CB 1.239 33.041 31.823 -0.036 0.000 0.985 166 V HN 0.897 nan 8.190 nan 0.000 0.438 167 R N 4.393 124.863 120.500 -0.049 0.000 2.265 167 R HA 0.432 4.772 4.340 0.001 0.000 0.319 167 R C -1.023 175.053 176.300 -0.375 0.000 1.006 167 R CA -0.433 55.464 56.100 -0.339 0.000 0.880 167 R CB 1.210 31.041 30.300 -0.782 0.000 1.077 167 R HN 0.814 nan 8.270 nan 0.000 0.454 168 D N 2.557 122.786 120.400 -0.285 0.000 2.453 168 D HA 0.146 4.787 4.640 0.001 0.000 0.238 168 D C -0.530 175.762 176.300 -0.014 0.000 1.088 168 D CA -0.477 53.446 54.000 -0.127 0.000 0.854 168 D CB 0.522 41.314 40.800 -0.014 0.000 1.076 168 D HN 0.327 nan 8.370 nan 0.000 0.533 169 Y N 2.300 122.565 120.300 -0.059 0.000 2.607 169 Y HA 0.298 4.849 4.550 0.001 0.000 0.266 169 Y C 0.254 176.130 175.900 -0.040 0.000 1.178 169 Y CA -0.393 57.658 58.100 -0.081 0.000 1.226 169 Y CB 0.133 38.501 38.460 -0.153 0.000 1.144 169 Y HN 0.125 nan 8.280 nan 0.000 0.528 170 V N -2.639 117.348 119.914 0.123 0.000 3.076 170 V HA 0.519 4.640 4.120 0.001 0.000 0.311 170 V C 1.450 177.579 176.094 0.059 0.000 1.346 170 V CA -0.486 61.860 62.300 0.078 0.000 1.056 170 V CB 0.940 32.806 31.823 0.070 0.000 1.093 170 V HN 0.102 nan 8.190 nan 0.000 0.468 171 G N -0.377 108.451 108.800 0.048 0.000 2.469 171 G HA2 0.024 3.985 3.960 0.001 0.000 0.219 171 G HA3 0.024 3.985 3.960 0.001 0.000 0.219 171 G C 1.334 176.257 174.900 0.038 0.000 1.150 171 G CA 1.778 46.903 45.100 0.042 0.000 0.763 171 G HN 1.687 nan 8.290 nan 0.000 0.561 172 G N 1.033 109.855 108.800 0.037 0.000 2.714 172 G HA2 -0.508 3.453 3.960 0.001 0.000 0.368 172 G HA3 -0.508 3.453 3.960 0.001 0.000 0.368 172 G C 1.604 176.515 174.900 0.018 0.000 1.034 172 G CA 1.761 46.876 45.100 0.025 0.000 0.867 172 G HN 0.265 nan 8.290 nan 0.000 0.751 173 M N 0.610 120.222 119.600 0.020 0.000 2.151 173 M HA -0.155 4.326 4.480 0.001 0.000 0.256 173 M C 2.432 178.748 176.300 0.025 0.000 1.072 173 M CA 2.631 57.945 55.300 0.023 0.000 1.090 173 M CB -1.300 31.320 32.600 0.034 0.000 1.294 173 M HN 0.644 nan 8.290 nan 0.000 0.415 174 K N 0.072 120.490 120.400 0.029 0.000 2.009 174 K HA -0.215 4.106 4.320 0.001 0.000 0.210 174 K C 1.524 178.139 176.600 0.025 0.000 1.049 174 K CA 1.911 58.215 56.287 0.028 0.000 0.929 174 K CB -0.214 32.304 32.500 0.030 0.000 0.714 174 K HN 0.290 nan 8.250 nan 0.000 0.440 175 D N 1.033 121.448 120.400 0.025 0.000 2.123 175 D HA -0.185 4.456 4.640 0.001 0.000 0.196 175 D C 1.916 178.223 176.300 0.011 0.000 0.992 175 D CA 0.720 54.734 54.000 0.023 0.000 0.833 175 D CB -0.186 40.633 40.800 0.031 0.000 0.954 175 D HN 0.143 nan 8.370 nan 0.000 0.455 176 L N 1.577 122.802 121.223 0.004 0.000 2.017 176 L HA -0.141 4.199 4.340 0.001 0.000 0.208 176 L C 2.150 179.021 176.870 0.002 0.000 1.073 176 L CA 1.734 56.569 54.840 -0.008 0.000 0.745 176 L CB -0.788 41.264 42.059 -0.013 0.000 0.894 176 L HN -0.097 nan 8.230 nan 0.000 0.432 177 K N -0.734 119.674 120.400 0.013 0.000 2.044 177 K HA -0.218 4.103 4.320 0.001 0.000 0.210 177 K C 1.637 178.246 176.600 0.015 0.000 1.049 177 K CA 1.958 58.255 56.287 0.018 0.000 0.927 177 K CB -0.110 32.405 32.500 0.024 0.000 0.713 177 K HN 0.350 nan 8.250 nan 0.000 0.443 178 D N -0.839 119.571 120.400 0.017 0.000 2.269 178 D HA -0.007 4.634 4.640 0.001 0.000 0.208 178 D C 0.566 176.875 176.300 0.016 0.000 0.963 178 D CA 1.243 55.254 54.000 0.018 0.000 0.864 178 D CB 0.117 40.930 40.800 0.022 0.000 0.936 178 D HN 0.522 nan 8.370 nan 0.000 0.505 179 G N 0.302 109.108 108.800 0.010 0.000 2.545 179 G HA2 -0.154 3.807 3.960 0.001 0.000 0.279 179 G HA3 -0.154 3.807 3.960 0.001 0.000 0.279 179 G C -0.352 174.555 174.900 0.012 0.000 1.131 179 G CA -0.036 45.067 45.100 0.005 0.000 1.100 179 G HN 0.219 nan 8.290 nan 0.000 0.525 180 V N 1.541 121.463 119.914 0.013 0.000 2.567 180 V HA 0.516 4.637 4.120 0.001 0.000 0.298 180 V C 0.099 176.217 176.094 0.039 0.000 1.047 180 V CA -0.933 61.387 62.300 0.033 0.000 0.880 180 V CB 1.730 33.578 31.823 0.043 0.000 1.009 180 V HN 0.414 nan 8.190 nan 0.000 0.429 181 I N 5.302 125.906 120.570 0.056 0.000 2.312 181 I HA 0.507 4.677 4.170 0.001 0.000 0.291 181 I C 0.390 176.646 176.117 0.230 0.000 1.031 181 I CA 0.291 61.649 61.300 0.097 0.000 1.293 181 I CB 0.673 38.693 38.000 0.032 0.000 1.403 181 I HN 0.494 nan 8.210 nan 0.000 0.484 182 R N 7.286 127.968 120.500 0.302 0.000 2.507 182 R HA 0.407 4.748 4.340 0.001 0.000 0.298 182 R C -1.123 175.276 176.300 0.166 0.000 1.087 182 R CA -0.765 55.467 56.100 0.219 0.000 0.917 182 R CB 1.111 31.486 30.300 0.125 0.000 1.173 182 R HN 0.623 nan 8.270 nan 0.000 0.472 183 L N 3.922 125.176 121.223 0.051 0.000 2.492 183 L HA -0.058 4.283 4.340 0.001 0.000 0.280 183 L C 1.258 178.052 176.870 -0.126 0.000 1.240 183 L CA 0.179 54.862 54.840 -0.261 0.000 0.831 183 L CB 0.527 42.430 42.059 -0.260 0.000 1.100 183 L HN 0.747 nan 8.230 nan 0.000 0.505 184 I N 1.679 122.144 120.570 -0.176 0.000 2.130 184 I HA -0.037 4.134 4.170 0.001 0.000 0.234 184 I C 1.552 177.646 176.117 -0.039 0.000 1.067 184 I CA 1.901 63.156 61.300 -0.076 0.000 1.339 184 I CB -0.381 37.576 38.000 -0.072 0.000 1.073 184 I HN 0.790 nan 8.210 nan 0.000 0.405 185 G N -1.053 107.720 108.800 -0.044 0.000 3.348 185 G HA2 -0.017 3.944 3.960 0.001 0.000 0.180 185 G HA3 -0.017 3.944 3.960 0.001 0.000 0.180 185 G C -0.293 174.610 174.900 0.005 0.000 1.915 185 G CA -0.034 45.056 45.100 -0.016 0.000 0.937 185 G HN 0.294 nan 8.290 nan 0.000 0.564 186 N N 1.078 119.787 118.700 0.016 0.000 2.439 186 N HA 0.366 5.107 4.740 0.001 0.000 0.249 186 N C -1.603 173.958 175.510 0.085 0.000 1.003 186 N CA -1.933 51.142 53.050 0.042 0.000 0.942 186 N CB 1.957 40.465 38.487 0.035 0.000 1.115 186 N HN -0.148 nan 8.380 nan 0.000 0.505 187 P HA -0.241 nan 4.420 nan 0.000 0.214 187 P C 0.973 178.506 177.300 0.389 0.000 1.172 187 P CA 1.378 64.687 63.100 0.349 0.000 0.925 187 P CB 0.212 32.097 31.700 0.308 0.000 0.793 188 E N -0.834 119.461 120.200 0.158 0.000 2.113 188 E HA -0.247 4.104 4.350 0.001 0.000 0.210 188 E C 1.779 178.461 176.600 0.138 0.000 1.040 188 E CA 2.933 59.388 56.400 0.091 0.000 0.847 188 E CB -1.148 28.572 29.700 0.033 0.000 0.755 188 E HN 0.198 nan 8.360 nan 0.000 0.459 189 T N 0.651 115.270 114.554 0.108 0.000 2.737 189 T HA -0.062 4.289 4.350 0.001 0.000 0.265 189 T C 1.805 176.558 174.700 0.088 0.000 1.038 189 T CA 1.171 63.317 62.100 0.077 0.000 1.144 189 T CB -0.169 68.725 68.868 0.044 0.000 0.866 189 T HN 0.095 nan 8.240 nan 0.000 0.434 190 R N 0.631 121.183 120.500 0.087 0.000 2.070 190 R HA -0.018 4.322 4.340 0.001 0.000 0.233 190 R C 2.263 178.567 176.300 0.006 0.000 1.137 190 R CA 1.404 57.505 56.100 0.001 0.000 0.945 190 R CB -1.209 29.032 30.300 -0.099 0.000 0.845 190 R HN 0.507 nan 8.270 nan 0.000 0.430 191 Y N 1.149 121.448 120.300 -0.001 0.000 2.139 191 Y HA -0.242 4.309 4.550 0.001 0.000 0.282 191 Y C 2.725 178.638 175.900 0.022 0.000 1.179 191 Y CA 1.629 59.740 58.100 0.018 0.000 1.161 191 Y CB -0.286 38.193 38.460 0.030 0.000 0.970 191 Y HN 0.071 nan 8.280 nan 0.000 0.511 192 R N -0.161 120.451 120.500 0.187 0.000 2.081 192 R HA -0.185 4.156 4.340 0.001 0.000 0.235 192 R C 2.218 178.558 176.300 0.067 0.000 1.131 192 R CA 1.499 57.662 56.100 0.105 0.000 0.960 192 R CB -0.367 29.980 30.300 0.078 0.000 0.856 192 R HN 0.460 nan 8.270 nan 0.000 0.436 193 E N 0.542 120.773 120.200 0.051 0.000 2.051 193 E HA -0.163 4.188 4.350 0.001 0.000 0.192 193 E C 0.078 176.694 176.600 0.027 0.000 0.991 193 E CA 0.969 57.387 56.400 0.029 0.000 0.799 193 E CB 0.224 29.932 29.700 0.014 0.000 0.748 193 E HN 0.117 nan 8.360 nan 0.000 0.449 194 D N -1.266 119.145 120.400 0.020 0.000 2.402 194 D HA 0.124 4.765 4.640 0.001 0.000 0.252 194 D C -2.267 174.052 176.300 0.032 0.000 1.294 194 D CA -1.884 52.131 54.000 0.025 0.000 0.948 194 D CB 1.695 42.503 40.800 0.013 0.000 1.202 194 D HN -0.103 nan 8.370 nan 0.000 0.561 195 P HA -0.075 nan 4.420 nan 0.000 0.220 195 P C 1.592 178.955 177.300 0.105 0.000 1.148 195 P CA 0.361 63.527 63.100 0.110 0.000 0.803 195 P CB 0.506 32.262 31.700 0.095 0.000 0.782 196 V N 0.023 119.984 119.914 0.077 0.000 2.759 196 V HA -0.169 3.952 4.120 0.001 0.000 0.256 196 V C 2.339 178.475 176.094 0.069 0.000 1.080 196 V CA 1.315 63.663 62.300 0.080 0.000 1.101 196 V CB -1.136 30.737 31.823 0.084 0.000 0.698 196 V HN 0.107 nan 8.190 nan 0.000 0.477 197 R N -0.589 119.922 120.500 0.018 0.000 2.211 197 R HA -0.195 4.146 4.340 0.001 0.000 0.240 197 R C 2.218 178.526 176.300 0.013 0.000 1.144 197 R CA 1.595 57.672 56.100 -0.037 0.000 0.992 197 R CB -0.378 29.761 30.300 -0.269 0.000 0.869 197 R HN 0.472 nan 8.270 nan 0.000 0.462 198 M N 0.087 119.738 119.600 0.086 0.000 2.123 198 M HA -0.146 4.334 4.480 0.001 0.000 0.263 198 M C 2.072 178.483 176.300 0.186 0.000 1.069 198 M CA 1.574 57.040 55.300 0.277 0.000 1.133 198 M CB -0.032 32.788 32.600 0.366 0.000 1.356 198 M HN 0.121 nan 8.290 nan 0.000 0.415 199 L N -0.655 120.639 121.223 0.118 0.000 1.994 199 L HA -0.237 4.104 4.340 0.001 0.000 0.208 199 L C 2.551 179.408 176.870 -0.023 0.000 1.071 199 L CA 1.435 56.305 54.840 0.050 0.000 0.745 199 L CB -0.671 41.414 42.059 0.043 0.000 0.892 199 L HN 0.250 nan 8.230 nan 0.000 0.431 200 R N 0.068 120.562 120.500 -0.009 0.000 2.122 200 R HA -0.249 4.092 4.340 0.001 0.000 0.236 200 R C 2.388 178.592 176.300 -0.161 0.000 1.129 200 R CA 1.657 57.664 56.100 -0.155 0.000 0.925 200 R CB -0.954 29.418 30.300 0.119 0.000 0.850 200 R HN 0.395 nan 8.270 nan 0.000 0.431 201 A N 0.600 123.572 122.820 0.253 0.000 1.954 201 A HA -0.227 4.093 4.320 0.001 0.000 0.222 201 A C 2.354 179.930 177.584 -0.014 0.000 1.199 201 A CA 2.208 54.395 52.037 0.250 0.000 0.657 201 A CB -0.834 18.504 19.000 0.563 0.000 0.823 201 A HN 0.272 nan 8.150 nan 0.000 0.463 202 V N -0.615 119.258 119.914 -0.069 0.000 2.788 202 V HA -0.102 4.018 4.120 0.001 0.000 0.251 202 V C 2.503 178.482 176.094 -0.192 0.000 1.068 202 V CA 2.103 64.299 62.300 -0.173 0.000 1.090 202 V CB -0.574 31.134 31.823 -0.192 0.000 0.710 202 V HN 0.738 nan 8.190 nan 0.000 0.467 203 R N -0.622 119.722 120.500 -0.260 0.000 2.057 203 R HA -0.119 4.222 4.340 0.001 0.000 0.229 203 R C 2.133 178.207 176.300 -0.376 0.000 1.136 203 R CA 2.197 58.092 56.100 -0.342 0.000 0.952 203 R CB -0.566 29.446 30.300 -0.480 0.000 0.848 203 R HN 0.413 nan 8.270 nan 0.000 0.430 204 F N 1.250 121.040 119.950 -0.266 0.000 2.202 204 F HA -0.073 4.454 4.527 0.001 0.000 0.301 204 F C 2.515 178.154 175.800 -0.268 0.000 1.082 204 F CA 1.099 58.910 58.000 -0.316 0.000 1.313 204 F CB -0.919 37.806 39.000 -0.458 0.000 1.024 204 F HN 0.232 nan 8.300 nan 0.000 0.495 205 A N -0.150 122.623 122.820 -0.078 0.000 1.940 205 A HA -0.044 4.277 4.320 0.001 0.000 0.219 205 A C 2.398 179.927 177.584 -0.091 0.000 1.176 205 A CA 2.016 54.005 52.037 -0.081 0.000 0.631 205 A CB -1.100 17.837 19.000 -0.104 0.000 0.814 205 A HN 0.324 nan 8.150 nan 0.000 0.446 206 A N -0.779 121.969 122.820 -0.121 0.000 1.956 206 A HA 0.111 4.432 4.320 0.001 0.000 0.212 206 A C 2.030 179.507 177.584 -0.179 0.000 1.188 206 A CA 1.344 53.323 52.037 -0.098 0.000 0.675 206 A CB -0.291 18.673 19.000 -0.060 0.000 0.845 206 A HN 0.514 nan 8.150 nan 0.000 0.455 207 K N 0.064 120.251 120.400 -0.355 0.000 1.978 207 K HA -0.070 4.251 4.320 0.001 0.000 0.214 207 K C 0.351 176.643 176.600 -0.513 0.000 1.049 207 K CA 0.937 56.724 56.287 -0.833 0.000 0.939 207 K CB -0.512 31.561 32.500 -0.711 0.000 0.721 207 K HN 0.435 nan 8.250 nan 0.000 0.441 208 L N -0.147 120.926 121.223 -0.250 0.000 2.476 208 L HA 0.162 4.502 4.340 0.001 0.000 0.255 208 L C 1.325 178.147 176.870 -0.081 0.000 1.218 208 L CA -0.067 54.696 54.840 -0.128 0.000 0.819 208 L CB 0.413 42.418 42.059 -0.090 0.000 1.119 208 L HN 0.313 nan 8.230 nan 0.000 0.485 209 G N 1.320 110.097 108.800 -0.037 0.000 3.496 209 G HA2 0.289 4.249 3.960 0.001 0.000 0.273 209 G HA3 0.289 4.249 3.960 0.001 0.000 0.273 209 G C 0.178 175.074 174.900 -0.007 0.000 1.279 209 G CA -0.291 44.803 45.100 -0.010 0.000 1.041 209 G HN 0.459 nan 8.290 nan 0.000 0.539 210 M N -0.688 118.901 119.600 -0.018 0.000 2.716 210 M HA 0.673 5.154 4.480 0.001 0.000 0.307 210 M C -0.349 175.952 176.300 0.002 0.000 1.223 210 M CA -1.194 54.102 55.300 -0.006 0.000 0.871 210 M CB 1.734 34.327 32.600 -0.012 0.000 1.739 210 M HN 0.050 nan 8.290 nan 0.000 0.475 211 R N 0.762 121.273 120.500 0.019 0.000 2.532 211 R HA 0.759 5.099 4.340 0.001 0.000 0.272 211 R C -1.178 175.155 176.300 0.056 0.000 1.032 211 R CA -0.736 55.387 56.100 0.039 0.000 1.089 211 R CB 0.369 30.697 30.300 0.046 0.000 1.098 211 R HN 0.592 nan 8.270 nan 0.000 0.526 212 I N 0.780 121.401 120.570 0.086 0.000 2.395 212 I HA 0.133 4.304 4.170 0.001 0.000 0.289 212 I C 0.656 176.853 176.117 0.133 0.000 1.023 212 I CA -0.362 61.011 61.300 0.121 0.000 1.350 212 I CB 1.403 39.493 38.000 0.150 0.000 1.409 212 I HN 0.657 nan 8.210 nan 0.000 0.507 213 S N 6.677 122.459 115.700 0.137 0.000 2.546 213 S HA 0.125 4.596 4.470 0.001 0.000 0.290 213 S C -1.363 173.307 174.600 0.117 0.000 1.290 213 S CA -0.742 57.528 58.200 0.117 0.000 1.069 213 S CB 0.457 63.729 63.200 0.120 0.000 0.846 213 S HN 0.468 nan 8.310 nan 0.000 0.495 214 P HA -0.245 nan 4.420 nan 0.000 0.216 214 P C 1.233 178.576 177.300 0.070 0.000 1.167 214 P CA 2.245 65.387 63.100 0.070 0.000 0.933 214 P CB -0.131 31.598 31.700 0.049 0.000 0.793 215 E N -1.470 118.770 120.200 0.065 0.000 2.187 215 E HA -0.182 4.169 4.350 0.001 0.000 0.199 215 E C 1.233 177.886 176.600 0.088 0.000 1.004 215 E CA 1.845 58.283 56.400 0.062 0.000 0.813 215 E CB -1.463 28.271 29.700 0.058 0.000 0.736 215 E HN 0.259 nan 8.360 nan 0.000 0.468 216 T N -0.678 113.955 114.554 0.132 0.000 3.044 216 T HA 0.350 4.701 4.350 0.001 0.000 0.250 216 T C 1.637 176.473 174.700 0.226 0.000 1.081 216 T CA 0.371 62.597 62.100 0.211 0.000 1.040 216 T CB 0.466 69.480 68.868 0.244 0.000 0.962 216 T HN 0.364 nan 8.240 nan 0.000 0.506 217 A N 1.237 124.162 122.820 0.176 0.000 1.973 217 A HA 0.158 4.478 4.320 0.001 0.000 0.210 217 A C 2.211 179.857 177.584 0.103 0.000 1.200 217 A CA 0.350 52.522 52.037 0.225 0.000 0.707 217 A CB -0.212 18.944 19.000 0.261 0.000 0.862 217 A HN 0.278 nan 8.150 nan 0.000 0.461 218 E N 0.627 120.845 120.200 0.030 0.000 2.048 218 E HA -0.190 4.161 4.350 0.001 0.000 0.202 218 E C -0.783 175.775 176.600 -0.071 0.000 1.021 218 E CA 2.145 58.530 56.400 -0.025 0.000 0.825 218 E CB -1.148 28.538 29.700 -0.022 0.000 0.756 218 E HN 0.360 nan 8.360 nan 0.000 0.454 219 P HA -0.084 nan 4.420 nan 0.000 0.223 219 P C 1.395 178.545 177.300 -0.249 0.000 1.144 219 P CA 0.951 63.905 63.100 -0.242 0.000 0.783 219 P CB -0.110 31.329 31.700 -0.435 0.000 0.771 220 I N 0.092 120.564 120.570 -0.164 0.000 2.110 220 I HA -0.141 4.030 4.170 0.001 0.000 0.236 220 I C -0.532 175.623 176.117 0.063 0.000 1.068 220 I CA 1.628 62.918 61.300 -0.018 0.000 1.333 220 I CB -1.960 36.176 38.000 0.228 0.000 1.054 220 I HN -0.021 nan 8.210 nan 0.000 0.402 221 P HA -0.173 nan 4.420 nan 0.000 0.216 221 P C 1.282 178.580 177.300 -0.004 0.000 1.150 221 P CA 1.588 64.735 63.100 0.079 0.000 0.843 221 P CB -0.145 31.565 31.700 0.017 0.000 0.787 222 R N -0.578 119.902 120.500 -0.035 0.000 2.064 222 R HA 0.006 4.347 4.340 0.001 0.000 0.228 222 R C 2.279 178.566 176.300 -0.022 0.000 1.144 222 R CA 1.195 57.268 56.100 -0.045 0.000 0.932 222 R CB -1.416 28.849 30.300 -0.057 0.000 0.833 222 R HN 0.215 nan 8.270 nan 0.000 0.429 223 L N 1.178 122.383 121.223 -0.030 0.000 2.465 223 L HA -0.001 4.340 4.340 0.001 0.000 0.224 223 L C 2.562 179.460 176.870 0.047 0.000 1.145 223 L CA 0.500 55.337 54.840 -0.004 0.000 0.834 223 L CB -0.471 41.563 42.059 -0.042 0.000 0.944 223 L HN 0.256 nan 8.230 nan 0.000 0.451 224 A N 0.588 123.448 122.820 0.067 0.000 1.909 224 A HA -0.381 3.939 4.320 0.001 0.000 0.221 224 A C 2.521 180.163 177.584 0.096 0.000 1.223 224 A CA 2.930 55.035 52.037 0.113 0.000 0.658 224 A CB -1.364 17.727 19.000 0.151 0.000 0.831 224 A HN 0.531 nan 8.150 nan 0.000 0.462 225 T N -1.725 112.872 114.554 0.073 0.000 2.778 225 T HA -0.160 4.191 4.350 0.001 0.000 0.269 225 T C 1.687 176.421 174.700 0.056 0.000 1.050 225 T CA 1.510 63.647 62.100 0.063 0.000 1.137 225 T CB -0.781 68.113 68.868 0.044 0.000 0.860 225 T HN 0.319 nan 8.240 nan 0.000 0.468 226 L N 0.110 121.368 121.223 0.058 0.000 2.386 226 L HA -0.113 4.228 4.340 0.001 0.000 0.220 226 L C 2.405 179.306 176.870 0.051 0.000 1.115 226 L CA 1.178 56.051 54.840 0.055 0.000 0.780 226 L CB -0.492 41.610 42.059 0.072 0.000 0.902 226 L HN 0.405 nan 8.230 nan 0.000 0.442 227 L N -0.975 120.283 121.223 0.057 0.000 2.376 227 L HA -0.136 4.205 4.340 0.001 0.000 0.219 227 L C 1.864 178.747 176.870 0.020 0.000 1.133 227 L CA 0.401 55.269 54.840 0.046 0.000 0.816 227 L CB -0.515 41.577 42.059 0.055 0.000 0.933 227 L HN 0.357 nan 8.230 nan 0.000 0.449 228 N N -0.078 118.634 118.700 0.019 0.000 2.512 228 N HA -0.122 4.619 4.740 0.001 0.000 0.183 228 N C 0.945 176.451 175.510 -0.006 0.000 1.073 228 N CA 0.806 53.858 53.050 0.004 0.000 0.911 228 N CB -0.021 38.472 38.487 0.011 0.000 0.964 228 N HN 0.346 nan 8.380 nan 0.000 0.447 229 D N 0.521 120.920 120.400 -0.002 0.000 2.347 229 D HA 0.095 4.736 4.640 0.001 0.000 0.213 229 D C 0.672 176.952 176.300 -0.033 0.000 0.985 229 D CA 0.211 54.203 54.000 -0.012 0.000 0.879 229 D CB 0.692 41.491 40.800 -0.002 0.000 0.919 229 D HN 0.281 nan 8.370 nan 0.000 0.526 230 I N 2.265 122.814 120.570 -0.034 0.000 2.395 230 I HA 0.144 4.315 4.170 0.001 0.000 0.289 230 I C -2.114 173.940 176.117 -0.105 0.000 1.023 230 I CA -2.071 59.186 61.300 -0.071 0.000 1.350 230 I CB 0.932 38.914 38.000 -0.029 0.000 1.409 230 I HN -0.376 nan 8.210 nan 0.000 0.507 231 P HA 0.002 nan 4.420 nan 0.000 0.260 231 P C -2.057 175.185 177.300 -0.097 0.000 1.172 231 P CA -0.720 62.266 63.100 -0.190 0.000 0.760 231 P CB -0.069 31.409 31.700 -0.371 0.000 0.773 232 P HA -0.221 nan 4.420 nan 0.000 0.222 232 P C 1.162 178.501 177.300 0.065 0.000 1.142 232 P CA 1.562 64.657 63.100 -0.009 0.000 0.788 232 P CB -0.160 31.515 31.700 -0.041 0.000 0.767 233 A N 0.069 122.943 122.820 0.091 0.000 1.841 233 A HA -0.258 4.063 4.320 0.001 0.000 0.216 233 A C 1.998 179.792 177.584 0.349 0.000 1.199 233 A CA 1.874 54.039 52.037 0.213 0.000 0.621 233 A CB -1.870 17.285 19.000 0.259 0.000 0.835 233 A HN 0.189 nan 8.150 nan 0.000 0.445 234 H N 0.154 119.261 119.070 0.061 0.000 2.387 234 H HA -0.056 4.501 4.556 0.001 0.000 0.299 234 H C 1.951 177.320 175.328 0.068 0.000 1.099 234 H CA 1.397 57.482 56.048 0.063 0.000 1.315 234 H CB -0.703 29.084 29.762 0.042 0.000 1.380 234 H HN 0.385 nan 8.280 nan 0.000 0.513 235 L N -0.872 120.464 121.223 0.189 0.000 2.046 235 L HA -0.185 4.156 4.340 0.001 0.000 0.208 235 L C 2.326 179.263 176.870 0.111 0.000 1.077 235 L CA 1.317 56.217 54.840 0.100 0.000 0.747 235 L CB -0.580 41.497 42.059 0.029 0.000 0.896 235 L HN 0.192 nan 8.230 nan 0.000 0.432 236 F N 1.239 121.199 119.950 0.017 0.000 2.046 236 F HA -0.275 4.253 4.527 0.002 0.000 0.297 236 F C 2.665 178.514 175.800 0.081 0.000 1.123 236 F CA 1.739 59.762 58.000 0.038 0.000 1.199 236 F CB -0.074 38.937 39.000 0.019 0.000 0.972 236 F HN 0.050 nan 8.300 nan 0.000 0.474 237 E N 0.313 120.614 120.200 0.167 0.000 2.082 237 E HA -0.296 4.055 4.350 0.001 0.000 0.215 237 E C 2.019 178.596 176.600 -0.038 0.000 1.048 237 E CA 1.894 58.321 56.400 0.046 0.000 0.869 237 E CB -0.862 28.876 29.700 0.064 0.000 0.773 237 E HN 0.542 nan 8.360 nan 0.000 0.466 238 E N 0.412 120.612 120.200 0.001 0.000 2.418 238 E HA -0.069 4.282 4.350 0.001 0.000 0.197 238 E C 2.053 178.643 176.600 -0.017 0.000 1.026 238 E CA 0.701 57.095 56.400 -0.011 0.000 0.862 238 E CB -0.042 29.669 29.700 0.017 0.000 0.799 238 E HN 0.260 nan 8.360 nan 0.000 0.518 239 S N -0.268 115.412 115.700 -0.034 0.000 2.453 239 S HA -0.022 4.449 4.470 0.001 0.000 0.231 239 S C 1.970 176.572 174.600 0.003 0.000 1.005 239 S CA 0.385 58.600 58.200 0.024 0.000 0.949 239 S CB -0.139 63.084 63.200 0.038 0.000 0.774 239 S HN 0.180 nan 8.310 nan 0.000 0.510 240 L N 0.442 121.598 121.223 -0.111 0.000 2.354 240 L HA 0.249 4.589 4.340 0.001 0.000 0.212 240 L C 2.359 179.188 176.870 -0.069 0.000 1.091 240 L CA 0.453 55.219 54.840 -0.123 0.000 0.828 240 L CB -0.143 41.790 42.059 -0.209 0.000 0.973 240 L HN 0.205 nan 8.230 nan 0.000 0.461 241 K N 0.309 120.675 120.400 -0.058 0.000 2.365 241 K HA -0.034 4.287 4.320 0.001 0.000 0.199 241 K C 1.752 178.328 176.600 -0.040 0.000 1.045 241 K CA 0.913 57.170 56.287 -0.049 0.000 0.962 241 K CB 0.099 32.559 32.500 -0.067 0.000 0.759 241 K HN 0.339 nan 8.250 nan 0.000 0.469 242 L N -0.110 121.102 121.223 -0.018 0.000 2.200 242 L HA 0.013 4.353 4.340 0.001 0.000 0.200 242 L C 2.017 178.914 176.870 0.045 0.000 1.072 242 L CA 0.614 55.459 54.840 0.010 0.000 0.787 242 L CB -0.139 41.945 42.059 0.043 0.000 0.957 242 L HN 0.037 nan 8.230 nan 0.000 0.459 243 L N -1.177 120.066 121.223 0.033 0.000 2.515 243 L HA 0.107 4.448 4.340 0.001 0.000 0.223 243 L C 1.678 178.525 176.870 -0.038 0.000 1.079 243 L CA 0.228 55.076 54.840 0.014 0.000 0.857 243 L CB 0.074 42.134 42.059 0.001 0.000 1.050 243 L HN 0.198 nan 8.230 nan 0.000 0.476 244 Q N 0.517 120.284 119.800 -0.054 0.000 2.188 244 Q HA 0.280 4.621 4.340 0.001 0.000 0.212 244 Q C 0.975 176.934 176.000 -0.068 0.000 0.846 244 Q CA 0.073 55.828 55.803 -0.080 0.000 0.989 244 Q CB 0.701 29.377 28.738 -0.102 0.000 1.114 244 Q HN 0.318 nan 8.270 nan 0.000 0.488 245 A N -0.755 122.041 122.820 -0.040 0.000 2.535 245 A HA 0.535 4.855 4.320 0.001 0.000 0.273 245 A C 1.085 178.585 177.584 -0.140 0.000 1.267 245 A CA 0.133 52.156 52.037 -0.024 0.000 0.940 245 A CB -0.237 18.810 19.000 0.080 0.000 1.101 245 A HN 0.421 nan 8.150 nan 0.000 0.521 246 G N -1.415 107.253 108.800 -0.221 0.000 2.272 246 G HA2 -0.316 3.645 3.960 0.001 0.000 0.280 246 G HA3 -0.316 3.645 3.960 0.001 0.000 0.280 246 G C 0.148 174.645 174.900 -0.672 0.000 1.067 246 G CA 0.930 45.756 45.100 -0.458 0.000 0.902 246 G HN 0.590 nan 8.290 nan 0.000 0.500 247 Y N -1.217 119.046 120.300 -0.062 0.000 2.476 247 Y HA 0.324 4.875 4.550 0.001 0.000 0.261 247 Y C 2.633 178.554 175.900 0.035 0.000 1.077 247 Y CA 0.408 58.511 58.100 0.006 0.000 1.240 247 Y CB -0.163 38.299 38.460 0.004 0.000 1.317 247 Y HN 0.418 nan 8.280 nan 0.000 0.540 248 G N 1.436 110.310 108.800 0.122 0.000 3.135 248 G HA2 -0.519 3.442 3.960 0.001 0.000 0.315 248 G HA3 -0.519 3.442 3.960 0.001 0.000 0.315 248 G C 1.539 176.540 174.900 0.169 0.000 1.187 248 G CA 2.334 47.495 45.100 0.101 0.000 1.089 248 G HN 0.530 nan 8.290 nan 0.000 0.972 249 Y N 1.353 121.681 120.300 0.046 0.000 2.097 249 Y HA -0.154 4.397 4.550 0.001 0.000 0.282 249 Y C 3.164 179.147 175.900 0.138 0.000 1.152 249 Y CA 2.415 60.562 58.100 0.078 0.000 1.136 249 Y CB -0.035 38.452 38.460 0.045 0.000 0.975 249 Y HN 0.297 nan 8.280 nan 0.000 0.498 250 E N -0.574 119.676 120.200 0.083 0.000 2.153 250 E HA -0.150 4.200 4.350 0.001 0.000 0.194 250 E C 2.029 178.616 176.600 -0.023 0.000 0.988 250 E CA 1.669 58.053 56.400 -0.028 0.000 0.811 250 E CB -0.467 29.286 29.700 0.088 0.000 0.746 250 E HN 0.459 nan 8.360 nan 0.000 0.466 251 T N 0.050 114.638 114.554 0.057 0.000 3.160 251 T HA -0.066 4.284 4.350 0.001 0.000 0.257 251 T C 1.248 176.007 174.700 0.099 0.000 1.147 251 T CA 0.382 62.509 62.100 0.045 0.000 1.064 251 T CB -0.137 68.768 68.868 0.061 0.000 0.949 251 T HN 0.267 nan 8.240 nan 0.000 0.526 252 Y N 0.925 121.192 120.300 -0.054 0.000 2.535 252 Y HA 0.375 4.926 4.550 0.001 0.000 0.266 252 Y C 1.923 177.735 175.900 -0.146 0.000 1.088 252 Y CA 0.150 58.226 58.100 -0.040 0.000 1.285 252 Y CB 0.262 38.710 38.460 -0.019 0.000 1.166 252 Y HN -0.098 nan 8.280 nan 0.000 0.525 253 K N 0.429 120.704 120.400 -0.208 0.000 2.147 253 K HA -0.117 4.203 4.320 0.001 0.000 0.205 253 K C 1.670 178.139 176.600 -0.218 0.000 1.049 253 K CA 1.650 57.752 56.287 -0.308 0.000 0.936 253 K CB -0.038 32.274 32.500 -0.313 0.000 0.722 253 K HN 0.387 nan 8.250 nan 0.000 0.446 254 L N 0.248 121.386 121.223 -0.142 0.000 2.121 254 L HA -0.066 4.275 4.340 0.001 0.000 0.200 254 L C 2.261 179.092 176.870 -0.064 0.000 1.077 254 L CA 0.620 55.402 54.840 -0.096 0.000 0.766 254 L CB -0.498 41.455 42.059 -0.176 0.000 0.931 254 L HN 0.161 nan 8.230 nan 0.000 0.452 255 L N -0.502 120.695 121.223 -0.043 0.000 2.137 255 L HA -0.329 4.012 4.340 0.001 0.000 0.213 255 L C 2.643 179.538 176.870 0.042 0.000 1.085 255 L CA 1.205 56.091 54.840 0.077 0.000 0.760 255 L CB -0.524 41.684 42.059 0.248 0.000 0.893 255 L HN 0.485 nan 8.230 nan 0.000 0.434 256 C N -0.594 118.558 119.300 -0.247 0.000 2.505 256 C HA -0.107 4.354 4.460 0.001 0.000 0.279 256 C C 2.538 177.313 174.990 -0.359 0.000 1.316 256 C CA 0.309 59.069 59.018 -0.430 0.000 1.720 256 C CB -0.380 26.850 27.740 -0.851 0.000 2.050 256 C HN 0.493 nan 8.230 nan 0.000 0.493 257 E N -1.370 118.698 120.200 -0.221 0.000 2.526 257 E HA -0.087 4.264 4.350 0.001 0.000 0.198 257 E C 0.022 176.587 176.600 -0.058 0.000 1.091 257 E CA 0.741 57.047 56.400 -0.157 0.000 0.880 257 E CB 0.032 29.708 29.700 -0.040 0.000 0.873 257 E HN 0.842 nan 8.360 nan 0.000 0.527 258 Y N -1.438 118.722 120.300 -0.233 0.000 2.779 258 Y HA 0.141 4.691 4.550 0.001 0.000 0.251 258 Y C -0.415 175.525 175.900 0.067 0.000 1.145 258 Y CA -0.519 57.557 58.100 -0.041 0.000 1.201 258 Y CB 0.388 38.866 38.460 0.031 0.000 1.281 258 Y HN 0.186 nan 8.280 nan 0.000 0.563 259 H N -1.411 117.749 119.070 0.151 0.000 2.884 259 H HA -0.251 4.306 4.556 0.001 0.000 0.289 259 H C 1.060 176.502 175.328 0.190 0.000 1.142 259 H CA 1.211 57.345 56.048 0.142 0.000 1.158 259 H CB -1.730 28.083 29.762 0.084 0.000 1.325 259 H HN 0.473 nan 8.280 nan 0.000 0.366 260 L N -1.464 119.927 121.223 0.280 0.000 2.446 260 L HA 0.018 4.359 4.340 0.001 0.000 0.219 260 L C 2.225 179.260 176.870 0.276 0.000 1.116 260 L CA 0.463 55.451 54.840 0.246 0.000 0.844 260 L CB -0.163 42.018 42.059 0.203 0.000 0.970 260 L HN 0.307 nan 8.230 nan 0.000 0.457 261 F N 0.977 121.036 119.950 0.181 0.000 2.134 261 F HA -0.302 4.226 4.527 0.001 0.000 0.299 261 F C 2.642 178.658 175.800 0.361 0.000 1.097 261 F CA 1.982 60.149 58.000 0.278 0.000 1.264 261 F CB 0.048 39.152 39.000 0.173 0.000 1.001 261 F HN 0.081 nan 8.300 nan 0.000 0.479 262 Q N 0.771 120.867 119.800 0.494 0.000 2.020 262 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 262 Q C -0.744 175.383 176.000 0.212 0.000 0.982 262 Q CA 2.286 58.330 55.803 0.403 0.000 0.838 262 Q CB -1.430 27.521 28.738 0.356 0.000 0.899 262 Q HN 0.193 nan 8.270 nan 0.000 0.423 263 P HA -0.178 nan 4.420 nan 0.000 0.218 263 P C 0.779 178.072 177.300 -0.012 0.000 1.146 263 P CA 1.276 64.421 63.100 0.075 0.000 0.813 263 P CB -0.027 31.720 31.700 0.079 0.000 0.778 264 L N -3.387 117.788 121.223 -0.080 0.000 2.145 264 L HA 0.063 4.404 4.340 0.001 0.000 0.201 264 L C 0.766 177.276 176.870 -0.600 0.000 1.075 264 L CA 0.882 55.494 54.840 -0.379 0.000 0.773 264 L CB -0.263 41.503 42.059 -0.489 0.000 0.936 264 L HN -0.135 nan 8.230 nan 0.000 0.451 265 F N -0.774 119.060 119.950 -0.194 0.000 2.471 265 F HA 0.321 4.849 4.527 0.002 0.000 0.318 265 F C -1.798 174.047 175.800 0.076 0.000 1.308 265 F CA -1.780 56.162 58.000 -0.095 0.000 1.162 265 F CB 0.250 39.029 39.000 -0.368 0.000 1.383 265 F HN -0.200 nan 8.300 nan 0.000 0.552 266 P HA -0.185 nan 4.420 nan 0.000 0.214 266 P C 1.779 179.232 177.300 0.255 0.000 1.169 266 P CA 2.066 65.295 63.100 0.215 0.000 0.908 266 P CB 0.061 31.844 31.700 0.138 0.000 0.791 267 T N -0.521 114.190 114.554 0.262 0.000 2.760 267 T HA -0.176 4.175 4.350 0.001 0.000 0.269 267 T C 1.689 176.518 174.700 0.214 0.000 1.047 267 T CA 1.305 63.563 62.100 0.263 0.000 1.139 267 T CB -0.871 68.192 68.868 0.324 0.000 0.855 267 T HN 0.124 nan 8.240 nan 0.000 0.471 268 I N 0.738 121.419 120.570 0.186 0.000 2.385 268 I HA -0.078 4.093 4.170 0.001 0.000 0.244 268 I C 2.674 178.726 176.117 -0.108 0.000 1.089 268 I CA 0.941 62.232 61.300 -0.015 0.000 1.410 268 I CB -1.229 36.749 38.000 -0.036 0.000 1.117 268 I HN 0.170 nan 8.210 nan 0.000 0.429 269 T N 1.520 116.186 114.554 0.187 0.000 2.653 269 T HA -0.332 4.019 4.350 0.001 0.000 0.267 269 T C 1.945 176.767 174.700 0.203 0.000 1.037 269 T CA 2.270 64.569 62.100 0.333 0.000 1.159 269 T CB -0.668 68.506 68.868 0.511 0.000 0.859 269 T HN 0.388 nan 8.240 nan 0.000 0.449 270 R N 0.416 121.041 120.500 0.208 0.000 2.117 270 R HA -0.144 4.197 4.340 0.001 0.000 0.243 270 R C 1.713 178.062 176.300 0.081 0.000 1.143 270 R CA 1.636 57.833 56.100 0.161 0.000 0.968 270 R CB -0.470 29.939 30.300 0.182 0.000 0.863 270 R HN 0.542 nan 8.270 nan 0.000 0.444 271 Y N -0.419 119.816 120.300 -0.109 0.000 2.466 271 Y HA 0.126 4.677 4.550 0.001 0.000 0.272 271 Y C 0.130 175.973 175.900 -0.096 0.000 1.169 271 Y CA -0.990 57.044 58.100 -0.109 0.000 1.285 271 Y CB 0.197 38.580 38.460 -0.128 0.000 1.078 271 Y HN -0.119 nan 8.280 nan 0.000 0.523 272 F N 0.986 121.018 119.950 0.137 0.000 2.589 272 F HA 0.060 4.587 4.527 0.001 0.000 0.352 272 F C 1.078 176.891 175.800 0.022 0.000 1.168 272 F CA -0.280 57.753 58.000 0.055 0.000 1.353 272 F CB 0.295 39.306 39.000 0.017 0.000 1.116 272 F HN -0.180 nan 8.300 nan 0.000 0.608 273 T N -1.147 113.542 114.554 0.225 0.000 2.829 273 T HA 0.324 4.675 4.350 0.001 0.000 0.280 273 T C 0.652 175.392 174.700 0.067 0.000 0.999 273 T CA -0.805 61.357 62.100 0.103 0.000 0.983 273 T CB 1.440 70.344 68.868 0.059 0.000 0.968 273 T HN 0.665 nan 8.240 nan 0.000 0.446 274 E N 1.797 122.018 120.200 0.035 0.000 2.130 274 E HA -0.257 4.093 4.350 0.001 0.000 0.196 274 E C 1.942 178.542 176.600 -0.000 0.000 0.998 274 E CA 1.211 57.616 56.400 0.007 0.000 0.806 274 E CB -0.163 29.538 29.700 0.002 0.000 0.738 274 E HN 0.845 nan 8.360 nan 0.000 0.459 275 N N -0.221 118.483 118.700 0.007 0.000 2.064 275 N HA -0.295 4.446 4.740 0.001 0.000 0.200 275 N C 1.441 176.953 175.510 0.003 0.000 1.028 275 N CA 1.870 54.923 53.050 0.004 0.000 0.880 275 N CB -0.094 38.397 38.487 0.007 0.000 1.062 275 N HN 0.276 nan 8.380 nan 0.000 0.454 276 G N -0.773 108.036 108.800 0.014 0.000 2.213 276 G HA2 -0.179 3.782 3.960 0.001 0.000 0.226 276 G HA3 -0.179 3.782 3.960 0.001 0.000 0.226 276 G C 0.028 174.947 174.900 0.031 0.000 0.992 276 G CA 0.389 45.496 45.100 0.011 0.000 0.632 276 G HN 0.505 nan 8.290 nan 0.000 0.511 277 D N 1.168 121.583 120.400 0.025 0.000 2.788 277 D HA 0.357 4.998 4.640 0.001 0.000 0.289 277 D C 1.158 177.459 176.300 0.002 0.000 1.340 277 D CA 0.648 54.658 54.000 0.018 0.000 0.831 277 D CB 0.352 41.158 40.800 0.009 0.000 1.103 277 D HN 0.585 nan 8.370 nan 0.000 0.476 278 S N 0.104 115.808 115.700 0.006 0.000 2.608 278 S HA 0.254 4.724 4.470 0.001 0.000 0.261 278 S C -1.284 173.257 174.600 -0.099 0.000 1.314 278 S CA -0.738 57.438 58.200 -0.040 0.000 0.992 278 S CB 1.751 64.937 63.200 -0.023 0.000 0.935 278 S HN -0.074 nan 8.310 nan 0.000 0.564 279 P HA -0.135 nan 4.420 nan 0.000 0.216 279 P C 1.734 178.819 177.300 -0.359 0.000 1.153 279 P CA 1.098 64.005 63.100 -0.322 0.000 0.848 279 P CB -0.117 31.241 31.700 -0.570 0.000 0.787 280 M N -0.008 119.307 119.600 -0.475 0.000 2.213 280 M HA -0.142 4.339 4.480 0.001 0.000 0.263 280 M C 1.720 178.036 176.300 0.026 0.000 1.062 280 M CA 1.825 57.053 55.300 -0.119 0.000 1.105 280 M CB -0.540 32.029 32.600 -0.053 0.000 1.385 280 M HN -0.062 nan 8.290 nan 0.000 0.417 281 E N -0.317 119.900 120.200 0.028 0.000 2.107 281 E HA -0.165 4.186 4.350 0.001 0.000 0.191 281 E C 1.956 178.610 176.600 0.091 0.000 0.982 281 E CA 0.938 57.414 56.400 0.127 0.000 0.809 281 E CB 0.043 29.844 29.700 0.168 0.000 0.756 281 E HN 0.522 nan 8.360 nan 0.000 0.459 282 R N 0.570 121.098 120.500 0.046 0.000 2.090 282 R HA -0.016 4.324 4.340 0.001 0.000 0.228 282 R C 2.351 178.672 176.300 0.035 0.000 1.110 282 R CA 0.642 56.765 56.100 0.038 0.000 0.973 282 R CB -0.145 30.166 30.300 0.019 0.000 0.869 282 R HN 0.142 nan 8.270 nan 0.000 0.440 283 I N 0.883 121.494 120.570 0.068 0.000 2.315 283 I HA -0.212 3.959 4.170 0.001 0.000 0.248 283 I C 1.840 177.956 176.117 -0.002 0.000 1.117 283 I CA 1.626 62.979 61.300 0.089 0.000 1.404 283 I CB -0.180 37.988 38.000 0.280 0.000 1.071 283 I HN 0.202 nan 8.210 nan 0.000 0.419 284 I N 0.186 120.736 120.570 -0.033 0.000 2.439 284 I HA -0.244 3.927 4.170 0.001 0.000 0.251 284 I C 2.285 178.266 176.117 -0.227 0.000 1.139 284 I CA 0.800 61.998 61.300 -0.171 0.000 1.438 284 I CB -0.309 37.548 38.000 -0.239 0.000 1.085 284 I HN 0.245 nan 8.210 nan 0.000 0.427 285 E N 0.599 120.737 120.200 -0.104 0.000 2.001 285 E HA -0.290 4.061 4.350 0.001 0.000 0.195 285 E C 2.126 178.670 176.600 -0.093 0.000 1.002 285 E CA 1.268 57.657 56.400 -0.019 0.000 0.819 285 E CB -0.150 29.599 29.700 0.083 0.000 0.769 285 E HN 0.252 nan 8.360 nan 0.000 0.454 286 Q N 0.916 120.665 119.800 -0.085 0.000 2.062 286 Q HA -0.180 4.161 4.340 0.001 0.000 0.209 286 Q C 2.167 178.118 176.000 -0.081 0.000 0.996 286 Q CA 1.505 57.253 55.803 -0.092 0.000 0.859 286 Q CB -0.839 27.868 28.738 -0.052 0.000 0.920 286 Q HN 0.229 nan 8.270 nan 0.000 0.415 287 V N -0.159 119.709 119.914 -0.076 0.000 2.380 287 V HA -0.250 3.871 4.120 0.001 0.000 0.251 287 V C 2.028 178.079 176.094 -0.071 0.000 1.063 287 V CA 1.829 64.087 62.300 -0.070 0.000 1.055 287 V CB -0.278 31.459 31.823 -0.144 0.000 0.657 287 V HN 0.429 nan 8.190 nan 0.000 0.455 288 L N -0.675 120.490 121.223 -0.097 0.000 2.068 288 L HA -0.108 4.233 4.340 0.001 0.000 0.204 288 L C 2.723 179.568 176.870 -0.042 0.000 1.076 288 L CA 1.874 56.675 54.840 -0.065 0.000 0.753 288 L CB -0.728 41.300 42.059 -0.051 0.000 0.910 288 L HN 0.281 nan 8.230 nan 0.000 0.439 289 K N 0.451 120.801 120.400 -0.084 0.000 2.059 289 K HA -0.238 4.083 4.320 0.001 0.000 0.212 289 K C 1.712 178.262 176.600 -0.083 0.000 1.050 289 K CA 2.089 58.296 56.287 -0.133 0.000 0.927 289 K CB -0.456 31.890 32.500 -0.258 0.000 0.714 289 K HN 0.482 nan 8.250 nan 0.000 0.447 290 N N -0.112 118.548 118.700 -0.066 0.000 2.135 290 N HA -0.105 4.635 4.740 0.001 0.000 0.186 290 N C 1.832 177.319 175.510 -0.039 0.000 1.027 290 N CA 1.257 54.283 53.050 -0.040 0.000 0.849 290 N CB -0.139 38.341 38.487 -0.011 0.000 1.002 290 N HN 0.063 nan 8.380 nan 0.000 0.425 291 T N 1.036 115.572 114.554 -0.030 0.000 2.685 291 T HA -0.170 4.181 4.350 0.001 0.000 0.268 291 T C 0.991 175.630 174.700 -0.103 0.000 1.034 291 T CA 1.420 63.492 62.100 -0.048 0.000 1.149 291 T CB -0.391 68.448 68.868 -0.049 0.000 0.860 291 T HN 0.211 nan 8.240 nan 0.000 0.449 292 D N 0.475 120.808 120.400 -0.113 0.000 2.092 292 D HA -0.075 4.566 4.640 0.001 0.000 0.193 292 D C 2.394 178.577 176.300 -0.195 0.000 0.994 292 D CA 1.403 55.289 54.000 -0.191 0.000 0.828 292 D CB -0.806 39.925 40.800 -0.114 0.000 0.963 292 D HN 0.323 nan 8.370 nan 0.000 0.450 293 T N 0.912 115.413 114.554 -0.088 0.000 2.635 293 T HA -0.178 4.173 4.350 0.001 0.000 0.267 293 T C 1.943 176.611 174.700 -0.053 0.000 1.040 293 T CA 1.128 63.205 62.100 -0.038 0.000 1.156 293 T CB -0.163 68.689 68.868 -0.026 0.000 0.863 293 T HN 0.156 nan 8.240 nan 0.000 0.430 294 R N 0.367 120.825 120.500 -0.071 0.000 2.133 294 R HA -0.090 4.251 4.340 0.001 0.000 0.247 294 R C 2.269 178.518 176.300 -0.085 0.000 1.151 294 R CA 1.222 57.281 56.100 -0.068 0.000 0.971 294 R CB -0.430 29.828 30.300 -0.070 0.000 0.866 294 R HN 0.418 nan 8.270 nan 0.000 0.447 295 I N -0.659 119.818 120.570 -0.154 0.000 2.716 295 I HA -0.128 4.043 4.170 0.001 0.000 0.259 295 I C 1.646 177.661 176.117 -0.170 0.000 1.172 295 I CA 1.059 62.241 61.300 -0.197 0.000 1.478 295 I CB -0.922 36.894 38.000 -0.307 0.000 1.104 295 I HN 0.150 nan 8.210 nan 0.000 0.439 296 H N 1.411 120.420 119.070 -0.102 0.000 2.551 296 H HA 0.111 4.668 4.556 0.002 0.000 0.266 296 H C 0.469 175.764 175.328 -0.054 0.000 0.977 296 H CA 0.439 56.435 56.048 -0.087 0.000 1.163 296 H CB 0.051 29.754 29.762 -0.098 0.000 1.381 296 H HN 0.314 nan 8.280 nan 0.000 0.581 297 N N 0.985 119.718 118.700 0.055 0.000 2.401 297 N HA 0.023 4.763 4.740 0.001 0.000 0.264 297 N C -0.518 174.994 175.510 0.004 0.000 1.238 297 N CA -0.107 52.958 53.050 0.025 0.000 0.889 297 N CB 0.412 38.906 38.487 0.012 0.000 1.196 297 N HN -0.037 nan 8.380 nan 0.000 0.511 298 D N 0.179 120.580 120.400 0.001 0.000 2.811 298 D HA -0.200 4.441 4.640 0.001 0.000 0.231 298 D C -0.437 175.854 176.300 -0.015 0.000 1.157 298 D CA 0.935 54.931 54.000 -0.005 0.000 0.716 298 D CB -1.038 39.764 40.800 0.004 0.000 1.077 298 D HN 0.432 nan 8.370 nan 0.000 0.428 299 M N 0.215 119.799 119.600 -0.027 0.000 2.264 299 M HA 0.260 4.741 4.480 0.001 0.000 0.352 299 M C 0.872 177.149 176.300 -0.038 0.000 1.173 299 M CA -0.763 54.518 55.300 -0.032 0.000 1.075 299 M CB 1.671 34.248 32.600 -0.037 0.000 1.621 299 M HN -0.051 nan 8.290 nan 0.000 0.457 300 R N 1.289 121.769 120.500 -0.033 0.000 2.583 300 R HA 0.337 4.678 4.340 0.001 0.000 0.274 300 R C -0.809 175.464 176.300 -0.045 0.000 0.998 300 R CA -0.379 55.702 56.100 -0.032 0.000 1.081 300 R CB 0.260 30.547 30.300 -0.023 0.000 0.940 300 R HN 0.557 nan 8.270 nan 0.000 0.413 301 V N 2.101 121.991 119.914 -0.040 0.000 2.715 301 V HA 0.318 4.439 4.120 0.001 0.000 0.310 301 V C -1.105 174.976 176.094 -0.022 0.000 1.054 301 V CA -1.074 61.201 62.300 -0.043 0.000 0.928 301 V CB 2.062 33.858 31.823 -0.046 0.000 1.007 301 V HN 0.936 nan 8.190 nan 0.000 0.437 302 N N 5.403 124.098 118.700 -0.009 0.000 2.424 302 N HA 0.561 5.302 4.740 0.001 0.000 0.271 302 N C -2.142 173.404 175.510 0.060 0.000 0.985 302 N CA -2.115 50.953 53.050 0.030 0.000 0.921 302 N CB 2.269 40.768 38.487 0.019 0.000 1.149 302 N HN 0.309 nan 8.380 nan 0.000 0.492 303 P HA -0.007 nan 4.420 nan 0.000 0.215 303 P C 0.769 178.102 177.300 0.055 0.000 1.157 303 P CA 1.165 64.263 63.100 -0.003 0.000 0.859 303 P CB 0.152 31.930 31.700 0.130 0.000 0.786 304 A N -1.108 121.813 122.820 0.169 0.000 1.978 304 A HA -0.221 4.099 4.320 0.001 0.000 0.220 304 A C 2.103 179.764 177.584 0.129 0.000 1.170 304 A CA 1.406 53.554 52.037 0.185 0.000 0.636 304 A CB -1.829 17.234 19.000 0.105 0.000 0.810 304 A HN 0.129 nan 8.150 nan 0.000 0.448 305 F N 0.183 120.108 119.950 -0.043 0.000 2.051 305 F HA -0.133 4.395 4.527 0.001 0.000 0.296 305 F C 1.857 177.621 175.800 -0.061 0.000 1.122 305 F CA 1.632 59.591 58.000 -0.069 0.000 1.201 305 F CB -0.642 38.308 39.000 -0.083 0.000 0.978 305 F HN 0.200 nan 8.300 nan 0.000 0.472 306 L N 0.227 121.374 121.223 -0.126 0.000 2.011 306 L HA -0.323 4.018 4.340 0.001 0.000 0.225 306 L C 2.257 178.959 176.870 -0.280 0.000 1.084 306 L CA 2.235 56.871 54.840 -0.339 0.000 0.791 306 L CB -1.543 40.227 42.059 -0.480 0.000 0.898 306 L HN 0.190 nan 8.230 nan 0.000 0.440 307 F N -0.200 119.802 119.950 0.087 0.000 2.075 307 F HA -0.095 4.433 4.527 0.002 0.000 0.297 307 F C 2.579 178.586 175.800 0.344 0.000 1.113 307 F CA 1.278 59.460 58.000 0.303 0.000 1.218 307 F CB -1.623 37.583 39.000 0.344 0.000 0.984 307 F HN 0.205 nan 8.300 nan 0.000 0.472 308 A N 0.010 122.984 122.820 0.258 0.000 2.024 308 A HA -0.091 4.230 4.320 0.001 0.000 0.220 308 A C 2.398 180.258 177.584 0.460 0.000 1.164 308 A CA 1.816 54.034 52.037 0.302 0.000 0.643 308 A CB -1.237 17.591 19.000 -0.287 0.000 0.806 308 A HN 0.333 nan 8.150 nan 0.000 0.451 309 A N -0.617 122.200 122.820 -0.005 0.000 1.854 309 A HA -0.022 4.298 4.320 0.001 0.000 0.214 309 A C 2.231 179.837 177.584 0.038 0.000 1.192 309 A CA 1.714 53.657 52.037 -0.157 0.000 0.611 309 A CB -0.494 18.197 19.000 -0.515 0.000 0.832 309 A HN 0.506 nan 8.150 nan 0.000 0.442 310 M N -1.420 118.195 119.600 0.025 0.000 2.066 310 M HA -0.067 4.414 4.480 0.001 0.000 0.259 310 M C 1.740 178.013 176.300 -0.045 0.000 1.074 310 M CA 1.676 56.925 55.300 -0.085 0.000 1.114 310 M CB -0.614 31.823 32.600 -0.272 0.000 1.306 310 M HN 0.413 nan 8.290 nan 0.000 0.411 311 F N -0.525 119.560 119.950 0.225 0.000 2.664 311 F HA -0.207 4.321 4.527 0.001 0.000 0.297 311 F C 1.961 177.760 175.800 -0.002 0.000 1.164 311 F CA 0.556 58.639 58.000 0.138 0.000 1.472 311 F CB -0.910 38.251 39.000 0.268 0.000 1.108 311 F HN 0.428 nan 8.300 nan 0.000 0.596 312 W N 0.295 121.603 121.300 0.013 0.000 2.315 312 W HA -0.342 4.319 4.660 0.001 0.000 0.323 312 W C 1.609 177.876 176.519 -0.420 0.000 1.233 312 W CA 1.943 59.104 57.345 -0.307 0.000 1.267 312 W CB -0.845 28.383 29.460 -0.386 0.000 1.160 312 W HN 0.109 nan 8.180 nan 0.000 0.474 313 Y N 0.525 120.678 120.300 -0.245 0.000 2.200 313 Y HA -0.095 4.456 4.550 0.001 0.000 0.290 313 Y C -0.412 175.181 175.900 -0.511 0.000 1.137 313 Y CA 1.478 59.331 58.100 -0.410 0.000 1.163 313 Y CB -2.323 36.044 38.460 -0.155 0.000 0.988 313 Y HN -0.034 nan 8.280 nan 0.000 0.518 314 P HA -0.167 nan 4.420 nan 0.000 0.221 314 P C 1.659 178.651 177.300 -0.514 0.000 1.145 314 P CA 1.199 63.878 63.100 -0.702 0.000 0.795 314 P CB 0.006 31.368 31.700 -0.563 0.000 0.775 315 L N -1.631 119.226 121.223 -0.610 0.000 2.162 315 L HA 0.044 4.384 4.340 0.001 0.000 0.205 315 L C 1.897 178.255 176.870 -0.854 0.000 1.086 315 L CA 1.451 55.800 54.840 -0.820 0.000 0.778 315 L CB -1.258 40.046 42.059 -1.258 0.000 0.928 315 L HN -0.160 nan 8.230 nan 0.000 0.446 316 L N -0.306 120.378 121.223 -0.899 0.000 2.201 316 L HA -0.106 4.235 4.340 0.001 0.000 0.212 316 L C 2.336 179.029 176.870 -0.294 0.000 1.105 316 L CA 1.558 55.999 54.840 -0.664 0.000 0.775 316 L CB -0.631 40.989 42.059 -0.731 0.000 0.913 316 L HN 0.411 nan 8.230 nan 0.000 0.440 317 E N -1.506 118.551 120.200 -0.238 0.000 2.042 317 E HA -0.101 4.249 4.350 0.001 0.000 0.189 317 E C 1.974 178.545 176.600 -0.047 0.000 0.974 317 E CA 1.341 57.712 56.400 -0.048 0.000 0.806 317 E CB -0.051 29.744 29.700 0.157 0.000 0.769 317 E HN 0.314 nan 8.360 nan 0.000 0.451 318 T N 0.487 114.977 114.554 -0.106 0.000 2.897 318 T HA -0.130 4.221 4.350 0.001 0.000 0.271 318 T C 1.634 176.259 174.700 -0.124 0.000 1.084 318 T CA 1.011 63.054 62.100 -0.096 0.000 1.123 318 T CB -0.244 68.535 68.868 -0.148 0.000 0.865 318 T HN 0.281 nan 8.240 nan 0.000 0.496 319 A N 1.326 124.039 122.820 -0.178 0.000 1.855 319 A HA -0.070 4.251 4.320 0.001 0.000 0.213 319 A C 2.272 179.893 177.584 0.062 0.000 1.195 319 A CA 1.473 53.456 52.037 -0.091 0.000 0.610 319 A CB -0.723 18.200 19.000 -0.128 0.000 0.837 319 A HN 0.519 nan 8.150 nan 0.000 0.444 320 Q N -0.111 119.715 119.800 0.043 0.000 2.135 320 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 320 Q C 2.080 178.084 176.000 0.006 0.000 0.981 320 Q CA 1.975 57.788 55.803 0.016 0.000 0.856 320 Q CB -0.137 28.587 28.738 -0.023 0.000 0.902 320 Q HN 0.545 nan 8.270 nan 0.000 0.425 321 K N 0.730 121.129 120.400 -0.000 0.000 2.217 321 K HA -0.106 4.215 4.320 0.001 0.000 0.202 321 K C 1.700 178.301 176.600 0.002 0.000 1.051 321 K CA 1.076 57.362 56.287 -0.002 0.000 0.952 321 K CB -0.124 32.375 32.500 -0.002 0.000 0.736 321 K HN 0.417 nan 8.250 nan 0.000 0.453 322 I N 1.027 121.600 120.570 0.005 0.000 2.876 322 I HA -0.119 4.051 4.170 0.001 0.000 0.264 322 I C 2.349 178.487 176.117 0.036 0.000 1.204 322 I CA 0.505 61.811 61.300 0.011 0.000 1.485 322 I CB -0.129 37.867 38.000 -0.006 0.000 1.103 322 I HN 0.146 nan 8.210 nan 0.000 0.446 323 A N 1.298 124.151 122.820 0.056 0.000 1.841 323 A HA -0.221 4.100 4.320 0.001 0.000 0.214 323 A C 2.327 179.932 177.584 0.035 0.000 1.195 323 A CA 1.649 53.728 52.037 0.071 0.000 0.611 323 A CB -0.605 18.438 19.000 0.072 0.000 0.835 323 A HN 0.517 nan 8.150 nan 0.000 0.443 324 Q N -0.563 119.245 119.800 0.014 0.000 2.096 324 Q HA -0.120 4.220 4.340 0.001 0.000 0.197 324 Q C 1.776 177.780 176.000 0.007 0.000 0.964 324 Q CA 1.573 57.380 55.803 0.006 0.000 0.838 324 Q CB -0.591 28.144 28.738 -0.005 0.000 0.906 324 Q HN 0.745 nan 8.270 nan 0.000 0.444 325 E N 0.797 121.001 120.200 0.006 0.000 2.209 325 E HA -0.053 4.298 4.350 0.001 0.000 0.196 325 E C -0.320 176.284 176.600 0.007 0.000 0.993 325 E CA 0.668 57.070 56.400 0.003 0.000 0.819 325 E CB 0.337 30.038 29.700 0.001 0.000 0.745 325 E HN 0.169 nan 8.360 nan 0.000 0.477 326 S N -1.135 114.573 115.700 0.013 0.000 2.737 326 S HA 0.292 4.763 4.470 0.001 0.000 0.269 326 S C -0.219 174.396 174.600 0.024 0.000 1.150 326 S CA -0.364 57.846 58.200 0.016 0.000 1.077 326 S CB 1.760 64.968 63.200 0.014 0.000 1.075 326 S HN 0.258 nan 8.310 nan 0.000 0.476 327 G N 3.142 111.955 108.800 0.023 0.000 3.100 327 G HA2 0.244 4.205 3.960 0.001 0.000 0.246 327 G HA3 0.244 4.205 3.960 0.001 0.000 0.246 327 G C 0.141 175.065 174.900 0.040 0.000 0.898 327 G CA 0.324 45.441 45.100 0.029 0.000 1.934 327 G HN 0.452 nan 8.290 nan 0.000 0.600 328 L N -0.038 121.215 121.223 0.050 0.000 2.479 328 L HA 0.420 4.761 4.340 0.001 0.000 0.249 328 L C 1.390 178.314 176.870 0.089 0.000 1.178 328 L CA -0.162 54.716 54.840 0.064 0.000 0.811 328 L CB 0.749 42.847 42.059 0.064 0.000 1.187 328 L HN 0.176 nan 8.230 nan 0.000 0.480 329 T N -1.955 112.661 114.554 0.102 0.000 2.868 329 T HA 0.040 4.391 4.350 0.001 0.000 0.292 329 T C 0.971 175.796 174.700 0.208 0.000 1.028 329 T CA 0.113 62.297 62.100 0.140 0.000 1.059 329 T CB 0.233 69.178 68.868 0.129 0.000 0.991 329 T HN 0.404 nan 8.240 nan 0.000 0.531 330 Y N 2.226 122.578 120.300 0.088 0.000 2.181 330 Y HA -0.122 4.429 4.550 0.001 0.000 0.288 330 Y C 2.587 178.574 175.900 0.145 0.000 1.146 330 Y CA 2.364 60.527 58.100 0.105 0.000 1.164 330 Y CB -0.904 37.611 38.460 0.091 0.000 0.982 330 Y HN 0.981 nan 8.280 nan 0.000 0.515 331 H N -0.320 118.740 119.070 -0.017 0.000 2.352 331 H HA -0.150 4.407 4.556 0.001 0.000 0.299 331 H C 1.292 176.605 175.328 -0.024 0.000 1.097 331 H CA 1.976 57.958 56.048 -0.110 0.000 1.311 331 H CB 0.016 29.747 29.762 -0.052 0.000 1.377 331 H HN 0.362 nan 8.280 nan 0.000 0.504 332 D N 0.327 120.754 120.400 0.043 0.000 2.149 332 D HA -0.044 4.597 4.640 0.001 0.000 0.201 332 D C 2.269 178.566 176.300 -0.004 0.000 0.972 332 D CA 0.971 54.975 54.000 0.007 0.000 0.835 332 D CB -0.382 40.459 40.800 0.069 0.000 0.966 332 D HN 0.451 nan 8.370 nan 0.000 0.476 333 A N 0.904 123.749 122.820 0.042 0.000 1.841 333 A HA -0.205 4.116 4.320 0.001 0.000 0.216 333 A C 2.150 179.731 177.584 -0.005 0.000 1.199 333 A CA 1.193 53.263 52.037 0.054 0.000 0.621 333 A CB -1.307 17.794 19.000 0.168 0.000 0.835 333 A HN 0.203 nan 8.150 nan 0.000 0.445 334 F N 0.777 120.580 119.950 -0.245 0.000 2.063 334 F HA -0.324 4.203 4.527 0.001 0.000 0.297 334 F C 2.642 178.304 175.800 -0.229 0.000 1.099 334 F CA 2.080 59.885 58.000 -0.325 0.000 1.220 334 F CB -0.421 38.255 39.000 -0.541 0.000 0.972 334 F HN 0.271 nan 8.300 nan 0.000 0.487 335 A N -0.312 122.519 122.820 0.019 0.000 1.940 335 A HA -0.170 4.151 4.320 0.001 0.000 0.219 335 A C 2.046 179.600 177.584 -0.050 0.000 1.176 335 A CA 1.871 53.904 52.037 -0.006 0.000 0.631 335 A CB -1.051 17.912 19.000 -0.063 0.000 0.814 335 A HN 0.425 nan 8.150 nan 0.000 0.446 336 L N -0.435 120.749 121.223 -0.065 0.000 1.994 336 L HA -0.142 4.199 4.340 0.001 0.000 0.208 336 L C 3.053 179.856 176.870 -0.111 0.000 1.071 336 L CA 1.878 56.679 54.840 -0.065 0.000 0.745 336 L CB -0.806 41.225 42.059 -0.047 0.000 0.892 336 L HN 0.374 nan 8.230 nan 0.000 0.431 337 A N -0.946 121.765 122.820 -0.182 0.000 1.958 337 A HA -0.311 4.010 4.320 0.001 0.000 0.221 337 A C 2.354 179.767 177.584 -0.285 0.000 1.178 337 A CA 2.316 54.194 52.037 -0.265 0.000 0.642 337 A CB -0.613 18.143 19.000 -0.408 0.000 0.816 337 A HN 0.415 nan 8.150 nan 0.000 0.453 338 M N -1.204 118.232 119.600 -0.273 0.000 2.065 338 M HA -0.238 4.243 4.480 0.001 0.000 0.259 338 M C 2.106 178.395 176.300 -0.018 0.000 1.071 338 M CA 2.256 57.489 55.300 -0.112 0.000 1.109 338 M CB -0.749 31.892 32.600 0.068 0.000 1.313 338 M HN 0.556 nan 8.290 nan 0.000 0.408 339 N N 0.533 119.217 118.700 -0.025 0.000 2.021 339 N HA -0.219 4.521 4.740 0.001 0.000 0.198 339 N C 1.212 176.693 175.510 -0.049 0.000 1.041 339 N CA 2.115 55.150 53.050 -0.026 0.000 0.862 339 N CB -0.234 38.236 38.487 -0.028 0.000 1.048 339 N HN 0.246 nan 8.380 nan 0.000 0.427 340 D N -0.303 120.056 120.400 -0.069 0.000 2.103 340 D HA -0.134 4.506 4.640 0.001 0.000 0.190 340 D C 2.064 178.320 176.300 -0.073 0.000 0.997 340 D CA 1.059 55.018 54.000 -0.068 0.000 0.833 340 D CB -0.657 40.098 40.800 -0.075 0.000 0.961 340 D HN 0.050 nan 8.370 nan 0.000 0.447 341 V N 0.571 120.422 119.914 -0.104 0.000 2.332 341 V HA -0.240 3.881 4.120 0.001 0.000 0.248 341 V C 2.529 178.549 176.094 -0.124 0.000 1.055 341 V CA 1.171 63.409 62.300 -0.103 0.000 1.038 341 V CB -0.533 31.197 31.823 -0.155 0.000 0.651 341 V HN 0.115 nan 8.190 nan 0.000 0.450 342 L N 0.594 121.758 121.223 -0.099 0.000 1.994 342 L HA -0.176 4.164 4.340 0.001 0.000 0.208 342 L C 2.350 179.138 176.870 -0.135 0.000 1.071 342 L CA 2.094 56.853 54.840 -0.135 0.000 0.745 342 L CB -1.082 40.937 42.059 -0.067 0.000 0.892 342 L HN 0.378 nan 8.230 nan 0.000 0.431 343 D N -0.849 119.497 120.400 -0.090 0.000 2.123 343 D HA -0.243 4.398 4.640 0.001 0.000 0.196 343 D C 2.029 178.284 176.300 -0.076 0.000 0.992 343 D CA 1.299 55.253 54.000 -0.077 0.000 0.833 343 D CB -0.076 40.691 40.800 -0.054 0.000 0.954 343 D HN 0.496 nan 8.370 nan 0.000 0.455 344 E N 0.517 120.678 120.200 -0.064 0.000 2.046 344 E HA -0.066 4.285 4.350 0.001 0.000 0.190 344 E C 2.134 178.705 176.600 -0.049 0.000 0.982 344 E CA 0.752 57.130 56.400 -0.037 0.000 0.800 344 E CB 0.033 29.733 29.700 -0.000 0.000 0.756 344 E HN 0.157 nan 8.360 nan 0.000 0.449 345 A N 0.530 123.297 122.820 -0.089 0.000 1.908 345 A HA -0.220 4.100 4.320 0.001 0.000 0.218 345 A C 2.404 179.895 177.584 -0.156 0.000 1.181 345 A CA 1.419 53.383 52.037 -0.120 0.000 0.627 345 A CB -1.005 17.785 19.000 -0.350 0.000 0.818 345 A HN 0.498 nan 8.150 nan 0.000 0.445 346 C N -1.319 117.879 119.300 -0.171 0.000 2.419 346 C HA -0.033 4.428 4.460 0.001 0.000 0.283 346 C C 2.719 177.641 174.990 -0.113 0.000 1.373 346 C CA 1.090 60.013 59.018 -0.159 0.000 1.781 346 C CB -1.481 26.170 27.740 -0.148 0.000 1.886 346 C HN 0.629 nan 8.230 nan 0.000 0.520 347 R N 0.007 120.455 120.500 -0.087 0.000 2.189 347 R HA -0.057 4.283 4.340 0.001 0.000 0.218 347 R C 2.007 178.271 176.300 -0.061 0.000 1.074 347 R CA 1.382 57.445 56.100 -0.062 0.000 0.991 347 R CB 0.094 30.370 30.300 -0.040 0.000 0.883 347 R HN 0.485 nan 8.270 nan 0.000 0.457 348 S N -0.610 115.044 115.700 -0.077 0.000 2.620 348 S HA 0.213 4.683 4.470 0.001 0.000 0.234 348 S C -0.170 174.370 174.600 -0.100 0.000 1.064 348 S CA -0.086 58.062 58.200 -0.087 0.000 0.920 348 S CB 0.484 63.620 63.200 -0.106 0.000 0.826 348 S HN -0.012 nan 8.310 nan 0.000 0.557 349 L N 2.230 123.379 121.223 -0.124 0.000 2.282 349 L HA 0.551 4.891 4.340 0.001 0.000 0.288 349 L C 0.254 177.071 176.870 -0.088 0.000 1.033 349 L CA -0.588 54.215 54.840 -0.063 0.000 0.807 349 L CB 0.351 42.378 42.059 -0.053 0.000 1.209 349 L HN 0.186 nan 8.230 nan 0.000 0.423 350 A N 6.157 128.941 122.820 -0.061 0.000 2.981 350 A HA 0.273 4.594 4.320 0.001 0.000 0.280 350 A C 0.529 177.803 177.584 -0.516 0.000 1.797 350 A CA -0.219 51.705 52.037 -0.189 0.000 1.456 350 A CB -1.166 17.771 19.000 -0.105 0.000 1.057 350 A HN 0.598 nan 8.150 nan 0.000 0.602 351 I N 2.565 122.817 120.570 -0.529 0.000 2.436 351 I HA 0.132 4.302 4.170 0.001 0.000 0.289 351 I C -2.046 173.725 176.117 -0.577 0.000 1.083 351 I CA -1.729 59.089 61.300 -0.804 0.000 1.372 351 I CB 0.677 38.389 38.000 -0.479 0.000 1.408 351 I HN 0.300 nan 8.210 nan 0.000 0.516 352 P HA -0.038 nan 4.420 nan 0.000 0.262 352 P C 0.682 177.863 177.300 -0.199 0.000 1.182 352 P CA 0.027 62.928 63.100 -0.332 0.000 0.761 352 P CB 0.580 32.132 31.700 -0.248 0.000 0.795 353 K N 3.723 124.037 120.400 -0.144 0.000 2.218 353 K HA -0.250 4.071 4.320 0.001 0.000 0.205 353 K C 1.954 178.512 176.600 -0.070 0.000 1.046 353 K CA 1.220 57.447 56.287 -0.099 0.000 0.933 353 K CB -0.030 32.426 32.500 -0.074 0.000 0.728 353 K HN 0.294 nan 8.250 nan 0.000 0.454 354 R N 0.368 120.832 120.500 -0.060 0.000 2.096 354 R HA -0.166 4.175 4.340 0.001 0.000 0.229 354 R C 1.957 178.247 176.300 -0.016 0.000 1.134 354 R CA 1.661 57.746 56.100 -0.026 0.000 0.917 354 R CB -0.390 29.905 30.300 -0.008 0.000 0.832 354 R HN 0.168 nan 8.270 nan 0.000 0.430 355 L N 1.421 122.642 121.223 -0.004 0.000 2.191 355 L HA -0.136 4.205 4.340 0.001 0.000 0.212 355 L C 2.735 179.594 176.870 -0.018 0.000 1.103 355 L CA 2.301 57.163 54.840 0.038 0.000 0.769 355 L CB -1.771 40.377 42.059 0.148 0.000 0.908 355 L HN 0.561 nan 8.230 nan 0.000 0.438 356 T N -4.223 110.288 114.554 -0.072 0.000 2.746 356 T HA -0.171 4.180 4.350 0.001 0.000 0.267 356 T C 1.864 176.501 174.700 -0.105 0.000 1.039 356 T CA 1.761 63.791 62.100 -0.117 0.000 1.142 356 T CB -0.589 68.204 68.868 -0.124 0.000 0.866 356 T HN 0.246 nan 8.240 nan 0.000 0.444 357 T N 2.853 117.371 114.554 -0.059 0.000 2.622 357 T HA -0.037 4.314 4.350 0.001 0.000 0.266 357 T C 1.878 176.559 174.700 -0.032 0.000 1.047 357 T CA 1.614 63.696 62.100 -0.030 0.000 1.159 357 T CB -0.723 68.141 68.868 -0.007 0.000 0.863 357 T HN 0.203 nan 8.240 nan 0.000 0.422 358 L N 1.080 122.290 121.223 -0.022 0.000 1.997 358 L HA -0.187 4.154 4.340 0.001 0.000 0.216 358 L C 2.881 179.693 176.870 -0.096 0.000 1.074 358 L CA 1.852 56.685 54.840 -0.012 0.000 0.763 358 L CB -1.648 40.418 42.059 0.012 0.000 0.890 358 L HN 0.297 nan 8.230 nan 0.000 0.434 359 T N -0.896 113.543 114.554 -0.191 0.000 2.555 359 T HA -0.273 4.077 4.350 0.001 0.000 0.264 359 T C 1.973 176.314 174.700 -0.599 0.000 1.083 359 T CA 1.808 63.626 62.100 -0.469 0.000 1.179 359 T CB -0.315 68.208 68.868 -0.574 0.000 0.863 359 T HN 0.252 nan 8.240 nan 0.000 0.412 360 R N 1.018 121.278 120.500 -0.400 0.000 2.159 360 R HA -0.190 4.151 4.340 0.001 0.000 0.252 360 R C 2.273 178.605 176.300 0.053 0.000 1.144 360 R CA 2.079 58.148 56.100 -0.050 0.000 0.961 360 R CB -0.572 29.758 30.300 0.049 0.000 0.877 360 R HN 0.423 nan 8.270 nan 0.000 0.444 361 D N 0.346 120.740 120.400 -0.011 0.000 2.097 361 D HA -0.126 4.515 4.640 0.001 0.000 0.195 361 D C 1.947 178.210 176.300 -0.061 0.000 0.989 361 D CA 1.247 55.246 54.000 -0.002 0.000 0.827 361 D CB -0.275 40.555 40.800 0.049 0.000 0.966 361 D HN 0.272 nan 8.370 nan 0.000 0.456 362 I N -0.167 120.339 120.570 -0.107 0.000 2.248 362 I HA -0.262 3.909 4.170 0.001 0.000 0.248 362 I C 2.286 178.414 176.117 0.019 0.000 1.107 362 I CA 0.887 62.126 61.300 -0.101 0.000 1.373 362 I CB -0.372 37.551 38.000 -0.128 0.000 1.055 362 I HN 0.095 nan 8.210 nan 0.000 0.418 363 W N 1.417 122.759 121.300 0.070 0.000 2.413 363 W HA -0.093 4.568 4.660 0.001 0.000 0.315 363 W C 2.806 179.405 176.519 0.133 0.000 1.186 363 W CA 0.428 57.898 57.345 0.209 0.000 1.326 363 W CB -1.304 28.422 29.460 0.443 0.000 1.153 363 W HN 0.190 nan 8.180 nan 0.000 0.489 364 Q N 0.395 120.393 119.800 0.330 0.000 2.082 364 Q HA -0.227 4.114 4.340 0.001 0.000 0.211 364 Q C 2.244 178.244 176.000 0.001 0.000 1.002 364 Q CA 1.864 57.731 55.803 0.107 0.000 0.868 364 Q CB -1.197 27.599 28.738 0.096 0.000 0.931 364 Q HN 0.380 nan 8.270 nan 0.000 0.414 365 L N 0.967 122.166 121.223 -0.041 0.000 2.197 365 L HA -0.244 4.096 4.340 0.001 0.000 0.215 365 L C 2.397 179.204 176.870 -0.104 0.000 1.095 365 L CA 1.195 55.968 54.840 -0.112 0.000 0.764 365 L CB -0.660 41.280 42.059 -0.199 0.000 0.897 365 L HN 0.325 nan 8.230 nan 0.000 0.436 366 Q N -0.291 119.465 119.800 -0.073 0.000 2.297 366 Q HA -0.069 4.272 4.340 0.001 0.000 0.204 366 Q C 2.313 178.291 176.000 -0.036 0.000 0.962 366 Q CA 0.952 56.704 55.803 -0.085 0.000 0.879 366 Q CB 0.064 28.736 28.738 -0.110 0.000 0.947 366 Q HN 0.594 nan 8.270 nan 0.000 0.462 367 L N 0.007 121.182 121.223 -0.080 0.000 2.095 367 L HA -0.087 4.253 4.340 0.001 0.000 0.204 367 L C 2.558 179.417 176.870 -0.019 0.000 1.080 367 L CA 0.917 55.702 54.840 -0.092 0.000 0.759 367 L CB -0.335 41.606 42.059 -0.196 0.000 0.914 367 L HN 0.177 nan 8.230 nan 0.000 0.439 368 R N 0.000 120.494 120.500 -0.011 0.000 2.066 368 R HA -0.087 4.253 4.340 0.001 0.000 0.232 368 R C 2.164 178.515 176.300 0.085 0.000 1.131 368 R CA 1.196 57.317 56.100 0.034 0.000 0.955 368 R CB -0.404 29.922 30.300 0.043 0.000 0.851 368 R HN 0.323 nan 8.270 nan 0.000 0.432 369 M N 0.624 120.252 119.600 0.046 0.000 2.530 369 M HA -0.141 4.340 4.480 0.001 0.000 0.261 369 M C 2.373 178.801 176.300 0.214 0.000 1.067 369 M CA 1.103 56.480 55.300 0.129 0.000 1.071 369 M CB -0.146 32.319 32.600 -0.224 0.000 1.405 369 M HN 0.125 nan 8.290 nan 0.000 0.478 370 S N 0.437 116.196 115.700 0.099 0.000 2.336 370 S HA 0.012 4.483 4.470 0.001 0.000 0.216 370 S C 0.954 175.580 174.600 0.044 0.000 1.032 370 S CA 0.399 58.645 58.200 0.077 0.000 0.973 370 S CB 0.068 63.307 63.200 0.065 0.000 0.888 370 S HN 0.344 nan 8.310 nan 0.000 0.455 371 R N 1.817 122.335 120.500 0.031 0.000 2.504 371 R HA 0.089 4.430 4.340 0.001 0.000 0.291 371 R C -0.225 176.038 176.300 -0.060 0.000 0.974 371 R CA 0.043 56.137 56.100 -0.010 0.000 1.077 371 R CB 0.279 30.578 30.300 -0.003 0.000 0.926 371 R HN 0.246 nan 8.270 nan 0.000 0.407 372 R N 3.571 123.990 120.500 -0.135 0.000 2.878 372 R HA -0.003 4.338 4.340 0.001 0.000 0.239 372 R C -0.015 176.137 176.300 -0.245 0.000 1.515 372 R CA 0.137 56.063 56.100 -0.289 0.000 1.210 372 R CB -0.105 30.007 30.300 -0.314 0.000 1.209 372 R HN 0.587 nan 8.270 nan 0.000 0.610 373 Q N -0.175 119.499 119.800 -0.209 0.000 2.354 373 Q HA 0.317 4.658 4.340 0.001 0.000 0.244 373 Q C 0.869 176.789 176.000 -0.133 0.000 0.969 373 Q CA 0.028 55.767 55.803 -0.107 0.000 0.885 373 Q CB 1.043 29.779 28.738 -0.003 0.000 1.241 373 Q HN 0.624 nan 8.270 nan 0.000 0.461 374 G N 1.399 110.172 108.800 -0.045 0.000 3.229 374 G HA2 -0.042 3.919 3.960 0.001 0.000 0.165 374 G HA3 -0.042 3.919 3.960 0.001 0.000 0.165 374 G C 0.128 175.066 174.900 0.063 0.000 1.753 374 G CA -0.139 44.960 45.100 -0.001 0.000 1.054 374 G HN 0.730 nan 8.290 nan 0.000 0.544 375 K N 0.846 121.337 120.400 0.151 0.000 2.555 375 K HA 0.031 4.352 4.320 0.001 0.000 0.193 375 K C 1.747 178.544 176.600 0.327 0.000 1.032 375 K CA 0.232 56.705 56.287 0.310 0.000 1.004 375 K CB 0.023 32.699 32.500 0.293 0.000 0.804 375 K HN 0.381 nan 8.250 nan 0.000 0.496 376 R N 0.582 121.199 120.500 0.195 0.000 2.276 376 R HA 0.106 4.447 4.340 0.001 0.000 0.203 376 R C 2.021 178.452 176.300 0.218 0.000 1.017 376 R CA 0.759 56.972 56.100 0.189 0.000 1.010 376 R CB -0.349 30.026 30.300 0.126 0.000 0.900 376 R HN 0.237 nan 8.270 nan 0.000 0.469 377 A N 0.762 123.685 122.820 0.171 0.000 2.014 377 A HA -0.105 4.216 4.320 0.001 0.000 0.218 377 A C 1.447 179.179 177.584 0.247 0.000 1.163 377 A CA 0.515 52.642 52.037 0.151 0.000 0.652 377 A CB -0.584 18.284 19.000 -0.221 0.000 0.808 377 A HN 0.383 nan 8.150 nan 0.000 0.449 378 W N 0.371 121.835 121.300 0.273 0.000 2.335 378 W HA -0.169 4.492 4.660 0.001 0.000 0.311 378 W C 2.338 178.952 176.519 0.158 0.000 1.213 378 W CA 1.740 59.221 57.345 0.228 0.000 1.274 378 W CB -0.194 29.354 29.460 0.147 0.000 1.148 378 W HN 0.309 nan 8.180 nan 0.000 0.498 379 K N 0.173 120.796 120.400 0.371 0.000 2.044 379 K HA -0.260 4.061 4.320 0.001 0.000 0.210 379 K C 1.855 178.592 176.600 0.228 0.000 1.049 379 K CA 1.855 58.289 56.287 0.245 0.000 0.927 379 K CB -0.539 32.082 32.500 0.202 0.000 0.713 379 K HN 0.005 nan 8.250 nan 0.000 0.443 380 L N 1.104 122.479 121.223 0.252 0.000 1.970 380 L HA -0.209 4.131 4.340 0.001 0.000 0.212 380 L C 2.309 179.271 176.870 0.154 0.000 1.071 380 L CA 1.287 56.273 54.840 0.243 0.000 0.751 380 L CB -0.939 41.289 42.059 0.281 0.000 0.889 380 L HN 0.321 nan 8.230 nan 0.000 0.432 381 L N -0.126 121.152 121.223 0.091 0.000 2.211 381 L HA -0.277 4.063 4.340 0.001 0.000 0.216 381 L C 2.460 179.209 176.870 -0.203 0.000 1.092 381 L CA 1.867 56.544 54.840 -0.271 0.000 0.767 381 L CB -0.928 41.110 42.059 -0.036 0.000 0.894 381 L HN 0.511 nan 8.230 nan 0.000 0.437 382 E N -1.707 118.512 120.200 0.031 0.000 2.230 382 E HA -0.135 4.216 4.350 0.001 0.000 0.192 382 E C 0.786 177.443 176.600 0.096 0.000 0.987 382 E CA -0.175 56.258 56.400 0.055 0.000 0.841 382 E CB 0.018 29.767 29.700 0.082 0.000 0.783 382 E HN 0.436 nan 8.360 nan 0.000 0.481 383 H N 1.352 120.466 119.070 0.074 0.000 3.152 383 H HA -0.062 4.495 4.556 0.001 0.000 0.319 383 H C -1.558 173.833 175.328 0.105 0.000 0.994 383 H CA -0.145 55.962 56.048 0.098 0.000 1.370 383 H CB 1.159 30.995 29.762 0.124 0.000 1.322 383 H HN 0.169 nan 8.280 nan 0.000 0.590 384 P HA -0.135 nan 4.420 nan 0.000 0.221 384 P C 0.921 178.344 177.300 0.205 0.000 1.145 384 P CA 1.149 64.312 63.100 0.104 0.000 0.795 384 P CB 0.496 32.198 31.700 0.003 0.000 0.775 385 K N -1.292 119.341 120.400 0.389 0.000 2.361 385 K HA 0.120 4.441 4.320 0.001 0.000 0.194 385 K C 1.588 178.266 176.600 0.130 0.000 1.032 385 K CA -0.325 56.084 56.287 0.204 0.000 1.048 385 K CB -1.100 31.485 32.500 0.142 0.000 0.842 385 K HN 0.110 nan 8.250 nan 0.000 0.526 386 F N 1.959 121.941 119.950 0.054 0.000 2.147 386 F HA -0.311 4.216 4.527 0.001 0.000 0.301 386 F C 2.113 177.892 175.800 -0.035 0.000 1.084 386 F CA 1.569 59.550 58.000 -0.031 0.000 1.268 386 F CB 0.108 39.106 39.000 -0.005 0.000 1.009 386 F HN -0.067 nan 8.300 nan 0.000 0.486 387 R N 1.301 121.809 120.500 0.012 0.000 2.080 387 R HA -0.139 4.202 4.340 0.001 0.000 0.236 387 R C 2.364 178.518 176.300 -0.244 0.000 1.137 387 R CA 1.979 58.002 56.100 -0.128 0.000 0.943 387 R CB -1.487 28.799 30.300 -0.024 0.000 0.846 387 R HN 0.408 nan 8.270 nan 0.000 0.431 388 A N -0.016 122.670 122.820 -0.224 0.000 1.902 388 A HA -0.017 4.303 4.320 0.001 0.000 0.217 388 A C 2.362 179.870 177.584 -0.126 0.000 1.181 388 A CA 1.924 53.787 52.037 -0.290 0.000 0.623 388 A CB -1.026 17.895 19.000 -0.131 0.000 0.818 388 A HN 0.466 nan 8.150 nan 0.000 0.443 389 A N -1.299 121.415 122.820 -0.177 0.000 1.908 389 A HA -0.140 4.181 4.320 0.001 0.000 0.218 389 A C 2.128 179.518 177.584 -0.323 0.000 1.181 389 A CA 1.766 53.668 52.037 -0.225 0.000 0.627 389 A CB -0.894 17.942 19.000 -0.274 0.000 0.818 389 A HN 0.736 nan 8.150 nan 0.000 0.445 390 Y N 1.277 121.188 120.300 -0.648 0.000 2.070 390 Y HA -0.275 4.276 4.550 0.001 0.000 0.280 390 Y C 1.877 177.589 175.900 -0.313 0.000 1.148 390 Y CA 2.298 60.036 58.100 -0.604 0.000 1.125 390 Y CB -0.482 37.489 38.460 -0.815 0.000 0.975 390 Y HN 0.362 nan 8.280 nan 0.000 0.492 391 D N -0.012 120.235 120.400 -0.255 0.000 2.280 391 D HA -0.189 4.452 4.640 0.001 0.000 0.206 391 D C 2.009 178.291 176.300 -0.030 0.000 0.988 391 D CA 1.441 55.313 54.000 -0.213 0.000 0.886 391 D CB -0.371 40.204 40.800 -0.374 0.000 0.914 391 D HN 0.434 nan 8.370 nan 0.000 0.473 392 L N -0.303 120.918 121.223 -0.005 0.000 2.202 392 L HA 0.086 4.427 4.340 0.001 0.000 0.205 392 L C 1.888 178.575 176.870 -0.305 0.000 1.083 392 L CA 0.804 55.577 54.840 -0.111 0.000 0.790 392 L CB -0.376 41.581 42.059 -0.170 0.000 0.942 392 L HN -0.050 nan 8.230 nan 0.000 0.452 393 L N 0.115 121.128 121.223 -0.350 0.000 2.131 393 L HA -0.093 4.247 4.340 0.001 0.000 0.210 393 L C 2.491 179.179 176.870 -0.304 0.000 1.092 393 L CA 1.881 56.523 54.840 -0.329 0.000 0.759 393 L CB -0.896 40.970 42.059 -0.322 0.000 0.903 393 L HN 0.319 nan 8.230 nan 0.000 0.435 394 A N -0.563 122.012 122.820 -0.410 0.000 1.859 394 A HA -0.229 4.092 4.320 0.001 0.000 0.217 394 A C 2.099 179.583 177.584 -0.167 0.000 1.198 394 A CA 2.271 54.103 52.037 -0.342 0.000 0.629 394 A CB -0.981 17.794 19.000 -0.376 0.000 0.830 394 A HN 0.381 nan 8.150 nan 0.000 0.446 395 L N -0.630 120.516 121.223 -0.128 0.000 1.976 395 L HA -0.132 4.209 4.340 0.001 0.000 0.209 395 L C 2.609 179.457 176.870 -0.038 0.000 1.071 395 L CA 2.057 56.858 54.840 -0.065 0.000 0.746 395 L CB -1.035 40.991 42.059 -0.055 0.000 0.890 395 L HN 0.340 nan 8.230 nan 0.000 0.432 396 R N -0.655 119.793 120.500 -0.088 0.000 2.159 396 R HA -0.297 4.044 4.340 0.001 0.000 0.252 396 R C 2.158 178.490 176.300 0.055 0.000 1.144 396 R CA 1.826 57.924 56.100 -0.004 0.000 0.961 396 R CB -0.779 29.443 30.300 -0.130 0.000 0.877 396 R HN 0.470 nan 8.270 nan 0.000 0.444 397 A N 0.480 123.297 122.820 -0.005 0.000 1.930 397 A HA -0.193 4.127 4.320 0.001 0.000 0.217 397 A C 2.015 179.614 177.584 0.024 0.000 1.175 397 A CA 1.556 53.603 52.037 0.016 0.000 0.627 397 A CB -0.300 18.697 19.000 -0.007 0.000 0.815 397 A HN 0.379 nan 8.150 nan 0.000 0.443 398 E N 0.168 120.372 120.200 0.008 0.000 2.072 398 E HA -0.129 4.222 4.350 0.001 0.000 0.190 398 E C 1.896 178.512 176.600 0.027 0.000 0.982 398 E CA 1.887 58.293 56.400 0.011 0.000 0.803 398 E CB -0.275 29.422 29.700 -0.006 0.000 0.755 398 E HN 0.476 nan 8.360 nan 0.000 0.453 399 V N -1.078 118.865 119.914 0.048 0.000 2.407 399 V HA -0.055 4.066 4.120 0.001 0.000 0.245 399 V C 1.753 177.881 176.094 0.056 0.000 1.041 399 V CA 1.779 64.113 62.300 0.057 0.000 1.040 399 V CB -0.636 31.242 31.823 0.092 0.000 0.671 399 V HN 0.164 nan 8.190 nan 0.000 0.455 400 E N 0.301 120.556 120.200 0.091 0.000 2.418 400 E HA -0.040 4.311 4.350 0.001 0.000 0.197 400 E C 1.133 177.764 176.600 0.052 0.000 1.026 400 E CA 0.402 56.851 56.400 0.081 0.000 0.862 400 E CB -0.175 29.606 29.700 0.135 0.000 0.799 400 E HN 0.583 nan 8.360 nan 0.000 0.518 401 R N 1.396 121.923 120.500 0.044 0.000 3.416 401 R HA -0.199 4.141 4.340 0.001 0.000 0.263 401 R C -0.730 175.592 176.300 0.036 0.000 1.053 401 R CA 0.546 56.665 56.100 0.033 0.000 0.705 401 R CB -2.066 28.247 30.300 0.023 0.000 1.124 401 R HN 0.236 nan 8.270 nan 0.000 0.444 402 N N -1.092 117.635 118.700 0.046 0.000 2.438 402 N HA 0.419 5.159 4.740 0.001 0.000 0.282 402 N C 0.938 176.475 175.510 0.044 0.000 1.037 402 N CA 0.273 53.352 53.050 0.048 0.000 0.942 402 N CB 1.227 39.753 38.487 0.064 0.000 1.136 402 N HN 0.268 nan 8.380 nan 0.000 0.481 403 A N 3.084 125.928 122.820 0.039 0.000 1.935 403 A HA -0.097 4.224 4.320 0.001 0.000 0.214 403 A C 1.867 179.477 177.584 0.043 0.000 1.178 403 A CA 0.690 52.750 52.037 0.039 0.000 0.640 403 A CB -0.495 18.524 19.000 0.033 0.000 0.825 403 A HN 0.930 nan 8.150 nan 0.000 0.447 404 E N 0.271 120.496 120.200 0.041 0.000 2.070 404 E HA -0.217 4.133 4.350 0.001 0.000 0.197 404 E C 1.851 178.483 176.600 0.053 0.000 1.004 404 E CA 1.427 57.852 56.400 0.040 0.000 0.805 404 E CB -0.227 29.495 29.700 0.038 0.000 0.744 404 E HN 0.583 nan 8.360 nan 0.000 0.451 405 L N 0.300 121.559 121.223 0.060 0.000 2.109 405 L HA -0.137 4.204 4.340 0.001 0.000 0.207 405 L C 2.791 179.702 176.870 0.070 0.000 1.086 405 L CA 1.090 55.970 54.840 0.066 0.000 0.760 405 L CB -0.412 41.685 42.059 0.063 0.000 0.910 405 L HN 0.314 nan 8.230 nan 0.000 0.437 406 Q N -0.074 119.763 119.800 0.061 0.000 2.439 406 Q HA -0.232 4.109 4.340 0.001 0.000 0.211 406 Q C 2.133 178.189 176.000 0.093 0.000 0.978 406 Q CA 1.090 56.931 55.803 0.063 0.000 0.897 406 Q CB 0.176 28.945 28.738 0.051 0.000 0.956 406 Q HN 0.325 nan 8.270 nan 0.000 0.483 407 R N -0.587 119.973 120.500 0.100 0.000 2.090 407 R HA 0.058 4.398 4.340 0.001 0.000 0.219 407 R C 1.978 178.395 176.300 0.195 0.000 1.100 407 R CA 0.351 56.525 56.100 0.123 0.000 0.991 407 R CB 0.101 30.447 30.300 0.077 0.000 0.893 407 R HN 0.249 nan 8.270 nan 0.000 0.443 408 L N 0.610 121.947 121.223 0.190 0.000 2.265 408 L HA -0.112 4.229 4.340 0.001 0.000 0.215 408 L C 2.103 179.268 176.870 0.492 0.000 1.117 408 L CA 0.739 55.775 54.840 0.326 0.000 0.782 408 L CB -0.350 41.874 42.059 0.275 0.000 0.914 408 L HN 0.127 nan 8.230 nan 0.000 0.441 409 V N 0.115 120.213 119.914 0.307 0.000 2.346 409 V HA -0.235 3.886 4.120 0.001 0.000 0.244 409 V C 2.566 178.878 176.094 0.363 0.000 1.037 409 V CA 1.638 64.110 62.300 0.286 0.000 1.029 409 V CB -0.324 31.553 31.823 0.090 0.000 0.663 409 V HN 0.387 nan 8.190 nan 0.000 0.454 410 K N -1.359 119.203 120.400 0.270 0.000 2.097 410 K HA -0.250 4.071 4.320 0.001 0.000 0.206 410 K C 1.950 178.705 176.600 0.259 0.000 1.049 410 K CA 1.898 58.322 56.287 0.227 0.000 0.933 410 K CB -0.239 32.360 32.500 0.164 0.000 0.717 410 K HN 0.554 nan 8.250 nan 0.000 0.442 411 W N 0.078 121.453 121.300 0.124 0.000 2.381 411 W HA -0.159 4.502 4.660 0.001 0.000 0.321 411 W C 1.318 177.892 176.519 0.092 0.000 1.196 411 W CA 1.466 58.835 57.345 0.040 0.000 1.304 411 W CB -0.681 28.732 29.460 -0.078 0.000 1.166 411 W HN 0.091 nan 8.180 nan 0.000 0.473 412 W N 0.769 122.312 121.300 0.405 0.000 2.424 412 W HA -0.076 4.584 4.660 0.001 0.000 0.264 412 W C 2.470 179.041 176.519 0.087 0.000 1.229 412 W CA 1.385 58.875 57.345 0.243 0.000 1.208 412 W CB -0.801 28.963 29.460 0.506 0.000 1.127 412 W HN 0.082 nan 8.180 nan 0.000 0.588 413 G N 0.259 109.255 108.800 0.327 0.000 2.402 413 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 413 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 413 G C 1.237 176.132 174.900 -0.010 0.000 1.162 413 G CA 1.079 46.263 45.100 0.141 0.000 0.777 413 G HN 0.331 nan 8.290 nan 0.000 0.539 414 E N -0.276 119.875 120.200 -0.082 0.000 2.028 414 E HA -0.028 4.323 4.350 0.001 0.000 0.190 414 E C 2.056 178.485 176.600 -0.285 0.000 0.984 414 E CA 0.461 56.755 56.400 -0.177 0.000 0.800 414 E CB -0.308 29.271 29.700 -0.201 0.000 0.758 414 E HN 0.403 nan 8.360 nan 0.000 0.448 415 F N 2.515 122.065 119.950 -0.668 0.000 2.449 415 F HA -0.178 4.349 4.527 0.001 0.000 0.299 415 F C 2.198 177.716 175.800 -0.470 0.000 1.092 415 F CA 1.422 58.943 58.000 -0.798 0.000 1.446 415 F CB 0.122 38.185 39.000 -1.561 0.000 1.084 415 F HN -0.017 nan 8.300 nan 0.000 0.567 416 Q N -0.379 119.313 119.800 -0.180 0.000 2.281 416 Q HA 0.096 4.437 4.340 0.001 0.000 0.215 416 Q C 1.026 176.924 176.000 -0.171 0.000 0.867 416 Q CA 0.898 56.621 55.803 -0.133 0.000 0.940 416 Q CB 0.145 28.911 28.738 0.047 0.000 1.111 416 Q HN 0.351 nan 8.270 nan 0.000 0.513 417 V N -3.721 116.085 119.914 -0.180 0.000 3.604 417 V HA 0.325 4.446 4.120 0.001 0.000 0.277 417 V C 0.834 176.833 176.094 -0.159 0.000 1.399 417 V CA -0.352 61.864 62.300 -0.139 0.000 1.034 417 V CB 0.693 32.459 31.823 -0.096 0.000 0.824 417 V HN 0.107 nan 8.190 nan 0.000 0.439 418 S N 1.191 116.755 115.700 -0.227 0.000 2.606 418 S HA 0.698 5.169 4.470 0.001 0.000 0.257 418 S C 0.540 175.026 174.600 -0.189 0.000 1.327 418 S CA 0.327 58.398 58.200 -0.215 0.000 0.984 418 S CB 0.941 63.971 63.200 -0.283 0.000 0.941 418 S HN 0.977 nan 8.310 nan 0.000 0.576 419 A N 1.241 123.980 122.820 -0.135 0.000 2.279 419 A HA 0.570 4.891 4.320 0.001 0.000 0.303 419 A C -1.846 175.699 177.584 -0.064 0.000 1.108 419 A CA -1.627 50.359 52.037 -0.086 0.000 0.830 419 A CB -0.223 18.744 19.000 -0.055 0.000 1.106 419 A HN 0.490 nan 8.150 nan 0.000 0.493 420 P HA -0.127 nan 4.420 nan 0.000 0.217 420 P C -1.506 175.852 177.300 0.096 0.000 1.148 420 P CA 1.544 64.728 63.100 0.140 0.000 0.828 420 P CB -0.792 30.954 31.700 0.078 0.000 0.783 421 P HA -0.175 nan 4.420 nan 0.000 0.210 421 P C 1.219 178.526 177.300 0.012 0.000 1.189 421 P CA 1.594 64.705 63.100 0.019 0.000 0.920 421 P CB -0.518 31.180 31.700 -0.003 0.000 0.782 422 D N -0.484 119.900 120.400 -0.027 0.000 2.126 422 D HA -0.217 4.423 4.640 0.001 0.000 0.190 422 D C 2.099 178.351 176.300 -0.081 0.000 1.001 422 D CA 1.342 55.310 54.000 -0.055 0.000 0.841 422 D CB -0.951 39.795 40.800 -0.089 0.000 0.949 422 D HN 0.334 nan 8.370 nan 0.000 0.446 423 Q N 0.361 120.060 119.800 -0.167 0.000 2.112 423 Q HA -0.194 4.147 4.340 0.001 0.000 0.206 423 Q C 2.193 178.158 176.000 -0.058 0.000 0.987 423 Q CA 1.299 56.888 55.803 -0.357 0.000 0.858 423 Q CB -0.113 28.219 28.738 -0.676 0.000 0.905 423 Q HN 0.265 nan 8.270 nan 0.000 0.420 424 K N -0.010 120.487 120.400 0.162 0.000 2.015 424 K HA -0.230 4.091 4.320 0.001 0.000 0.216 424 K C 2.099 178.802 176.600 0.172 0.000 1.052 424 K CA 1.681 58.128 56.287 0.267 0.000 0.937 424 K CB -0.550 32.060 32.500 0.182 0.000 0.719 424 K HN 0.336 nan 8.250 nan 0.000 0.446 425 G N 0.912 109.771 108.800 0.099 0.000 2.491 425 G HA2 -0.312 3.648 3.960 0.001 0.000 0.218 425 G HA3 -0.312 3.648 3.960 0.001 0.000 0.218 425 G C 1.479 176.442 174.900 0.106 0.000 1.180 425 G CA 1.349 46.499 45.100 0.083 0.000 0.774 425 G HN 0.272 nan 8.290 nan 0.000 0.562 426 M N -0.066 119.598 119.600 0.106 0.000 2.146 426 M HA -0.040 4.440 4.480 0.001 0.000 0.256 426 M C 1.461 177.909 176.300 0.246 0.000 1.075 426 M CA 0.787 56.199 55.300 0.186 0.000 1.082 426 M CB -0.498 32.205 32.600 0.171 0.000 1.355 426 M HN 0.101 nan 8.290 nan 0.000 0.402 427 L N 0.000 121.360 121.223 0.229 0.000 2.949 427 L HA 0.000 4.341 4.340 0.001 0.000 0.249 427 L CA 0.000 54.948 54.840 0.181 0.000 0.813 427 L CB 0.000 42.191 42.059 0.219 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502