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 1sp9_1_B DATA FIRST_RESID 33 DATA SEQUENCE VRKNPKSDKF KVKRFHHIEF WCGDATNVAR RFSWGLGMRF SAKSDLSTGN DATA SEQUENCE MVHASYLLTS GDLRFLFTAP YSPSXXXXXX XXXXTASIPS FDHGSCRSFF DATA SEQUENCE SSHGLGVRAV AIEVEDAESA FSISVANGAI PSSPPIVLNE AVTIAEVKLY DATA SEQUENCE GDVVLRYVSY KXXXXXXXXF LPGFERVEXX XXXPLDYGIR RLDHAVGNVP DATA SEQUENCE ELGPALTYVA GFTGFHQFAE FTXXXXXXXX SGLNSAVLAS NDEMVLLPIN DATA SEQUENCE EPVHGTKRKS QIQTYLEHNE GAGLQHLALM SEDIFRTLRE MRKRSSIGGF DATA SEQUENCE DFMPSPPPTY YQNLKKRVGD VLSDDQIKEC EELGILVDRD DQGTLLQIFT DATA SEQUENCE KPLGDRPTIF IEIIQRVGcM MKDEEGKAYQ SGGcGGFGKG NFSELFKSIE DATA SEQUENCE EYEKT 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.075 176.094 -0.032 0.000 1.182 33 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 33 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 34 R N 4.226 124.691 120.500 -0.058 0.000 2.832 34 R HA 0.864 5.204 4.340 0.000 0.000 0.271 34 R C -0.790 175.461 176.300 -0.082 0.000 0.996 34 R CA -0.588 55.460 56.100 -0.086 0.000 0.977 34 R CB 2.058 32.277 30.300 -0.135 0.000 1.168 34 R HN 0.737 nan 8.270 nan 0.000 0.482 35 K N 1.047 121.392 120.400 -0.091 0.000 2.480 35 K HA 0.434 4.754 4.320 0.000 0.000 0.258 35 K C -1.284 175.235 176.600 -0.136 0.000 0.990 35 K CA -1.151 55.080 56.287 -0.093 0.000 0.857 35 K CB 1.723 34.182 32.500 -0.068 0.000 1.384 35 K HN 0.357 nan 8.250 nan 0.000 0.446 36 N N 1.471 120.050 118.700 -0.201 0.000 2.747 36 N HA 0.156 4.896 4.740 0.000 0.000 0.262 36 N C -2.294 172.998 175.510 -0.364 0.000 1.261 36 N CA -1.361 51.427 53.050 -0.437 0.000 0.809 36 N CB 1.635 39.901 38.487 -0.369 0.000 1.450 36 N HN 0.524 nan 8.380 nan 0.000 0.560 37 P HA -0.043 nan 4.420 nan 0.000 0.230 37 P C -0.545 176.654 177.300 -0.168 0.000 1.158 37 P CA 0.561 63.551 63.100 -0.183 0.000 0.769 37 P CB 0.136 31.773 31.700 -0.107 0.000 0.807 38 K N 0.433 120.683 120.400 -0.250 0.000 3.156 38 K HA -0.099 4.221 4.320 0.000 0.000 0.266 38 K C 0.252 176.820 176.600 -0.053 0.000 0.966 38 K CA 0.571 56.783 56.287 -0.126 0.000 0.719 38 K CB -2.532 29.905 32.500 -0.105 0.000 1.333 38 K HN 0.392 nan 8.250 nan 0.000 0.468 39 S N -0.647 115.041 115.700 -0.021 0.000 2.677 39 S HA 0.061 4.531 4.470 0.000 0.000 0.246 39 S C -0.040 174.544 174.600 -0.027 0.000 1.005 39 S CA -0.735 57.455 58.200 -0.017 0.000 1.062 39 S CB 0.132 63.324 63.200 -0.013 0.000 0.778 39 S HN 0.169 nan 8.310 nan 0.000 0.461 40 D N 2.604 122.992 120.400 -0.020 0.000 2.412 40 D HA 0.152 4.792 4.640 0.000 0.000 0.257 40 D C 0.876 177.046 176.300 -0.217 0.000 1.217 40 D CA 0.055 53.987 54.000 -0.114 0.000 0.897 40 D CB 0.775 41.541 40.800 -0.058 0.000 1.132 40 D HN 0.032 nan 8.370 nan 0.000 0.493 41 K N 1.646 121.839 120.400 -0.345 0.000 2.281 41 K HA -0.024 4.296 4.320 0.000 0.000 0.203 41 K C 0.174 176.750 176.600 -0.041 0.000 1.046 41 K CA 0.851 57.032 56.287 -0.175 0.000 0.938 41 K CB -0.146 32.301 32.500 -0.088 0.000 0.737 41 K HN 0.552 nan 8.250 nan 0.000 0.458 42 F N -2.942 116.979 119.950 -0.048 0.000 2.645 42 F HA 0.470 4.997 4.527 0.000 0.000 0.310 42 F C -0.575 175.216 175.800 -0.016 0.000 1.102 42 F CA -2.147 55.820 58.000 -0.055 0.000 0.952 42 F CB 0.861 39.789 39.000 -0.120 0.000 1.326 42 F HN -0.498 nan 8.300 nan 0.000 0.456 43 K N 1.667 122.191 120.400 0.208 0.000 2.412 43 K HA 0.487 4.808 4.320 0.000 0.000 0.284 43 K C -1.412 175.309 176.600 0.202 0.000 1.046 43 K CA 0.005 56.373 56.287 0.136 0.000 0.999 43 K CB 0.382 32.937 32.500 0.091 0.000 0.941 43 K HN 0.649 nan 8.250 nan 0.000 0.474 44 V N 5.544 125.550 119.914 0.153 0.000 2.555 44 V HA 0.309 4.430 4.120 0.000 0.000 0.302 44 V C 0.618 176.764 176.094 0.087 0.000 1.038 44 V CA -0.735 61.673 62.300 0.181 0.000 0.887 44 V CB 1.527 33.487 31.823 0.229 0.000 0.991 44 V HN 0.842 nan 8.190 nan 0.000 0.434 45 K N 4.491 124.946 120.400 0.093 0.000 2.878 45 K HA 0.433 4.753 4.320 0.000 0.000 0.204 45 K C 0.695 177.301 176.600 0.008 0.000 1.093 45 K CA 0.474 56.795 56.287 0.058 0.000 1.250 45 K CB 0.290 32.850 32.500 0.100 0.000 1.692 45 K HN 0.733 nan 8.250 nan 0.000 0.470 46 R N -1.090 119.437 120.500 0.044 0.000 2.987 46 R HA 0.378 4.718 4.340 0.000 0.000 0.248 46 R C -0.649 175.689 176.300 0.064 0.000 1.264 46 R CA -0.806 55.296 56.100 0.003 0.000 1.026 46 R CB -0.074 30.267 30.300 0.068 0.000 1.286 46 R HN 0.036 nan 8.270 nan 0.000 0.483 47 F N 0.303 120.305 119.950 0.087 0.000 2.450 47 F HA 0.170 4.697 4.527 0.000 0.000 0.339 47 F C 1.679 177.552 175.800 0.122 0.000 1.146 47 F CA 0.294 58.347 58.000 0.089 0.000 1.267 47 F CB 0.737 39.768 39.000 0.052 0.000 1.178 47 F HN 0.738 nan 8.300 nan 0.000 0.585 48 H N 0.243 119.467 119.070 0.256 0.000 2.426 48 H HA 0.176 4.732 4.556 0.000 0.000 0.286 48 H C -0.302 175.180 175.328 0.256 0.000 0.990 48 H CA 0.965 57.148 56.048 0.225 0.000 1.237 48 H CB 0.485 30.387 29.762 0.234 0.000 1.466 48 H HN 0.599 nan 8.280 nan 0.000 0.525 49 H N -1.979 117.264 119.070 0.288 0.000 2.950 49 H HA 0.269 4.825 4.556 0.000 0.000 0.307 49 H C -1.528 173.886 175.328 0.144 0.000 1.403 49 H CA -0.992 55.181 56.048 0.207 0.000 1.145 49 H CB 0.625 30.585 29.762 0.331 0.000 1.844 49 H HN 0.000 nan 8.280 nan 0.000 0.515 50 I N 1.303 122.049 120.570 0.292 0.000 2.465 50 I HA 0.255 4.426 4.170 0.000 0.000 0.291 50 I C 0.028 176.172 176.117 0.045 0.000 1.014 50 I CA -0.284 61.036 61.300 0.034 0.000 1.093 50 I CB 1.699 39.651 38.000 -0.080 0.000 1.267 50 I HN 0.671 nan 8.210 nan 0.000 0.431 51 E N 5.960 126.096 120.200 -0.107 0.000 2.141 51 E HA 0.395 4.745 4.350 0.000 0.000 0.259 51 E C -1.475 174.979 176.600 -0.245 0.000 0.883 51 E CA -0.550 55.803 56.400 -0.079 0.000 0.744 51 E CB 0.924 30.606 29.700 -0.030 0.000 1.150 51 E HN 0.219 nan 8.360 nan 0.000 0.420 52 F N 3.069 122.849 119.950 -0.282 0.000 2.410 52 F HA 0.288 4.815 4.527 0.000 0.000 0.348 52 F C 0.238 176.120 175.800 0.136 0.000 1.106 52 F CA -0.512 57.413 58.000 -0.125 0.000 1.163 52 F CB 0.476 39.372 39.000 -0.174 0.000 1.129 52 F HN 0.389 nan 8.300 nan 0.000 0.516 53 W N 3.142 124.543 121.300 0.168 0.000 2.449 53 W HA 0.582 5.242 4.660 0.000 0.000 0.331 53 W C -0.395 176.280 176.519 0.261 0.000 1.119 53 W CA -1.239 56.188 57.345 0.135 0.000 1.240 53 W CB 1.398 30.843 29.460 -0.024 0.000 1.251 53 W HN 0.504 nan 8.180 nan 0.000 0.576 54 C N -0.422 119.006 119.300 0.213 0.000 3.321 54 C HA 0.735 5.195 4.460 0.000 0.000 0.363 54 C C 1.287 175.702 174.990 -0.958 0.000 1.705 54 C CA -0.184 58.721 59.018 -0.187 0.000 1.298 54 C CB 1.356 29.107 27.740 0.018 0.000 2.086 54 C HN 0.746 nan 8.230 nan 0.000 0.438 55 G N -0.855 107.192 108.800 -1.255 0.000 2.608 55 G HA2 0.323 4.283 3.960 0.000 0.000 0.210 55 G HA3 0.323 4.283 3.960 0.000 0.000 0.210 55 G C -0.419 174.280 174.900 -0.334 0.000 1.139 55 G CA 0.782 45.320 45.100 -0.938 0.000 0.812 55 G HN 0.820 nan 8.290 nan 0.000 0.529 56 D N -1.043 119.234 120.400 -0.206 0.000 2.323 56 D HA 0.551 5.191 4.640 0.000 0.000 0.242 56 D C 1.127 177.409 176.300 -0.029 0.000 1.347 56 D CA -0.040 53.915 54.000 -0.075 0.000 0.988 56 D CB 1.082 41.868 40.800 -0.022 0.000 1.314 56 D HN 0.027 nan 8.370 nan 0.000 0.564 57 A N 2.323 125.144 122.820 0.001 0.000 2.024 57 A HA -0.138 4.182 4.320 0.000 0.000 0.220 57 A C 2.008 179.690 177.584 0.164 0.000 1.164 57 A CA 1.737 53.833 52.037 0.099 0.000 0.643 57 A CB -0.491 18.536 19.000 0.045 0.000 0.806 57 A HN 0.586 nan 8.150 nan 0.000 0.451 58 T N 0.800 115.472 114.554 0.197 0.000 2.569 58 T HA -0.154 4.196 4.350 0.000 0.000 0.263 58 T C 1.906 176.520 174.700 -0.144 0.000 1.074 58 T CA 1.544 63.640 62.100 -0.006 0.000 1.176 58 T CB -0.424 68.448 68.868 0.008 0.000 0.863 58 T HN 0.545 nan 8.240 nan 0.000 0.410 59 N N 0.987 119.639 118.700 -0.080 0.000 2.104 59 N HA -0.089 4.651 4.740 0.000 0.000 0.190 59 N C 1.994 177.439 175.510 -0.108 0.000 1.024 59 N CA 0.953 53.955 53.050 -0.080 0.000 0.853 59 N CB -0.637 37.835 38.487 -0.025 0.000 1.008 59 N HN 0.221 nan 8.380 nan 0.000 0.424 60 V N 1.364 121.196 119.914 -0.137 0.000 2.490 60 V HA -0.144 3.976 4.120 0.000 0.000 0.250 60 V C 2.420 178.122 176.094 -0.654 0.000 1.061 60 V CA 1.708 63.866 62.300 -0.236 0.000 1.064 60 V CB -0.881 30.812 31.823 -0.218 0.000 0.670 60 V HN 0.280 nan 8.190 nan 0.000 0.461 61 A N -0.186 122.168 122.820 -0.778 0.000 1.898 61 A HA -0.073 4.247 4.320 0.000 0.000 0.214 61 A C 2.420 179.743 177.584 -0.435 0.000 1.183 61 A CA 0.870 52.319 52.037 -0.980 0.000 0.622 61 A CB -0.341 18.286 19.000 -0.623 0.000 0.824 61 A HN 0.376 nan 8.150 nan 0.000 0.444 62 R N -0.368 119.944 120.500 -0.313 0.000 2.073 62 R HA -0.145 4.195 4.340 0.000 0.000 0.234 62 R C 2.363 178.646 176.300 -0.028 0.000 1.134 62 R CA 1.707 57.701 56.100 -0.176 0.000 0.952 62 R CB -0.592 29.605 30.300 -0.171 0.000 0.850 62 R HN 0.538 nan 8.270 nan 0.000 0.433 63 R N 0.727 121.216 120.500 -0.018 0.000 2.080 63 R HA -0.121 4.219 4.340 0.000 0.000 0.236 63 R C 2.163 178.502 176.300 0.066 0.000 1.137 63 R CA 1.760 57.876 56.100 0.026 0.000 0.943 63 R CB -1.021 29.285 30.300 0.008 0.000 0.846 63 R HN 0.176 nan 8.270 nan 0.000 0.431 64 F N 0.074 119.979 119.950 -0.075 0.000 2.171 64 F HA -0.179 4.348 4.527 0.000 0.000 0.300 64 F C 2.796 178.720 175.800 0.206 0.000 1.090 64 F CA 1.511 59.633 58.000 0.203 0.000 1.293 64 F CB -0.429 38.718 39.000 0.244 0.000 1.013 64 F HN 0.210 nan 8.300 nan 0.000 0.486 65 S N 0.069 115.927 115.700 0.262 0.000 2.348 65 S HA -0.273 4.198 4.470 0.000 0.000 0.221 65 S C 1.977 176.703 174.600 0.210 0.000 1.033 65 S CA 1.428 59.737 58.200 0.183 0.000 1.010 65 S CB -0.791 62.473 63.200 0.106 0.000 0.891 65 S HN 0.639 nan 8.310 nan 0.000 0.442 66 W N 1.641 122.966 121.300 0.042 0.000 2.374 66 W HA -0.067 4.593 4.660 0.000 0.000 0.288 66 W C 1.927 178.573 176.519 0.211 0.000 1.218 66 W CA 0.953 58.354 57.345 0.093 0.000 1.245 66 W CB -0.563 28.912 29.460 0.024 0.000 1.126 66 W HN 0.503 nan 8.180 nan 0.000 0.545 67 G N 0.271 109.101 108.800 0.049 0.000 2.411 67 G HA2 -0.153 3.807 3.960 0.000 0.000 0.213 67 G HA3 -0.153 3.807 3.960 0.000 0.000 0.213 67 G C 1.054 176.183 174.900 0.381 0.000 1.166 67 G CA 0.509 45.650 45.100 0.068 0.000 0.802 67 G HN 0.075 nan 8.290 nan 0.000 0.533 68 L N 0.642 122.047 121.223 0.304 0.000 2.529 68 L HA 0.322 4.662 4.340 0.000 0.000 0.223 68 L C 1.929 178.604 176.870 -0.325 0.000 1.113 68 L CA 0.525 55.451 54.840 0.143 0.000 0.861 68 L CB -0.745 41.391 42.059 0.129 0.000 1.012 68 L HN 0.422 nan 8.230 nan 0.000 0.461 69 G N 0.516 108.829 108.800 -0.811 0.000 2.225 69 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 69 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 69 G C 0.205 174.775 174.900 -0.550 0.000 1.060 69 G CA 0.379 44.576 45.100 -1.506 0.000 0.833 69 G HN 0.309 nan 8.290 nan 0.000 0.498 70 M N -0.112 119.349 119.600 -0.231 0.000 2.363 70 M HA 0.518 4.998 4.480 0.000 0.000 0.343 70 M C 0.828 177.130 176.300 0.003 0.000 1.165 70 M CA -0.876 54.373 55.300 -0.084 0.000 1.046 70 M CB 1.489 34.090 32.600 0.001 0.000 1.648 70 M HN 0.405 nan 8.290 nan 0.000 0.452 71 R N 1.450 121.967 120.500 0.028 0.000 2.500 71 R HA 0.382 4.722 4.340 0.000 0.000 0.277 71 R C -0.925 175.496 176.300 0.201 0.000 1.026 71 R CA -0.623 55.535 56.100 0.097 0.000 1.058 71 R CB 0.749 31.087 30.300 0.063 0.000 1.078 71 R HN 0.606 nan 8.270 nan 0.000 0.509 72 F N 3.142 123.113 119.950 0.034 0.000 2.509 72 F HA 0.164 4.691 4.527 0.000 0.000 0.350 72 F C 0.697 176.525 175.800 0.047 0.000 1.220 72 F CA -0.571 57.458 58.000 0.049 0.000 1.151 72 F CB 0.353 39.365 39.000 0.021 0.000 1.379 72 F HN 0.764 nan 8.300 nan 0.000 0.610 73 S N 3.546 119.396 115.700 0.251 0.000 2.371 73 S HA 0.494 4.964 4.470 0.000 0.000 0.221 73 S C 0.578 175.183 174.600 0.007 0.000 1.036 73 S CA 0.739 58.970 58.200 0.051 0.000 0.965 73 S CB -0.039 63.166 63.200 0.010 0.000 0.845 73 S HN 0.740 nan 8.310 nan 0.000 0.475 74 A N 0.617 123.528 122.820 0.152 0.000 2.587 74 A HA 0.722 5.043 4.320 0.000 0.000 0.293 74 A C -1.209 176.701 177.584 0.543 0.000 1.087 74 A CA -0.945 51.240 52.037 0.247 0.000 0.692 74 A CB 1.384 20.570 19.000 0.310 0.000 1.291 74 A HN 0.441 nan 8.150 nan 0.000 0.407 75 K N -0.780 119.913 120.400 0.489 0.000 2.480 75 K HA 0.850 5.170 4.320 0.000 0.000 0.258 75 K C -1.047 175.581 176.600 0.047 0.000 0.990 75 K CA -0.612 55.977 56.287 0.503 0.000 0.857 75 K CB 2.119 34.962 32.500 0.571 0.000 1.384 75 K HN 0.819 nan 8.250 nan 0.000 0.446 76 S N 0.828 116.397 115.700 -0.219 0.000 2.680 76 S HA 0.422 4.892 4.470 0.000 0.000 0.262 76 S C -1.936 172.423 174.600 -0.400 0.000 1.138 76 S CA -0.402 57.466 58.200 -0.553 0.000 1.072 76 S CB 0.385 62.804 63.200 -1.302 0.000 1.097 76 S HN 0.887 nan 8.310 nan 0.000 0.468 77 D N 3.035 123.314 120.400 -0.202 0.000 3.435 77 D HA 0.199 4.839 4.640 0.000 0.000 0.352 77 D C 1.011 177.331 176.300 0.033 0.000 1.460 77 D CA -0.736 53.236 54.000 -0.048 0.000 0.935 77 D CB -0.419 40.425 40.800 0.073 0.000 1.468 77 D HN 0.374 nan 8.370 nan 0.000 0.573 78 L N -0.094 121.192 121.223 0.106 0.000 1.989 78 L HA -0.133 4.207 4.340 0.000 0.000 0.211 78 L C 2.338 179.198 176.870 -0.017 0.000 1.071 78 L CA 1.987 56.799 54.840 -0.047 0.000 0.749 78 L CB -0.648 41.331 42.059 -0.133 0.000 0.890 78 L HN 0.512 nan 8.230 nan 0.000 0.431 79 S N -1.023 114.697 115.700 0.034 0.000 2.547 79 S HA -0.166 4.304 4.470 0.000 0.000 0.255 79 S C 1.467 176.076 174.600 0.015 0.000 0.977 79 S CA 1.705 59.926 58.200 0.034 0.000 0.960 79 S CB -0.407 62.840 63.200 0.078 0.000 0.746 79 S HN 0.703 nan 8.310 nan 0.000 0.532 80 T N -5.328 109.221 114.554 -0.008 0.000 3.028 80 T HA 0.539 4.889 4.350 0.000 0.000 0.262 80 T C 1.292 175.966 174.700 -0.044 0.000 0.916 80 T CA 0.602 62.687 62.100 -0.024 0.000 0.873 80 T CB 0.587 69.433 68.868 -0.036 0.000 1.232 80 T HN 0.703 nan 8.240 nan 0.000 0.529 81 G N 1.649 110.416 108.800 -0.056 0.000 2.367 81 G HA2 -0.154 3.806 3.960 0.000 0.000 0.181 81 G HA3 -0.154 3.806 3.960 0.000 0.000 0.181 81 G C -0.127 174.723 174.900 -0.084 0.000 1.000 81 G CA -0.314 44.747 45.100 -0.065 0.000 0.693 81 G HN 0.551 nan 8.290 nan 0.000 0.480 82 N N 0.944 119.580 118.700 -0.107 0.000 2.416 82 N HA 0.317 5.057 4.740 0.000 0.000 0.271 82 N C 1.053 176.539 175.510 -0.039 0.000 1.245 82 N CA 0.248 53.218 53.050 -0.133 0.000 0.940 82 N CB 0.488 38.800 38.487 -0.292 0.000 1.175 82 N HN 0.319 nan 8.380 nan 0.000 0.483 83 M N 2.955 122.527 119.600 -0.047 0.000 2.453 83 M HA 0.089 4.570 4.480 0.000 0.000 0.239 83 M C 0.948 177.329 176.300 0.134 0.000 1.151 83 M CA -0.073 55.190 55.300 -0.063 0.000 0.989 83 M CB 0.728 33.288 32.600 -0.066 0.000 1.548 83 M HN 0.298 nan 8.290 nan 0.000 0.479 84 V N -1.741 118.292 119.914 0.199 0.000 3.090 84 V HA 0.168 4.288 4.120 0.000 0.000 0.237 84 V C 0.326 176.457 176.094 0.062 0.000 1.209 84 V CA 0.345 62.759 62.300 0.191 0.000 1.209 84 V CB 0.161 31.975 31.823 -0.015 0.000 0.971 84 V HN 0.431 nan 8.190 nan 0.000 0.477 85 H N -0.684 118.137 119.070 -0.415 0.000 3.037 85 H HA 0.756 5.312 4.556 0.000 0.000 0.355 85 H C -1.062 173.714 175.328 -0.919 0.000 1.263 85 H CA -0.454 55.005 56.048 -0.981 0.000 1.129 85 H CB 2.037 30.809 29.762 -1.650 0.000 1.861 85 H HN 0.101 nan 8.280 nan 0.000 0.546 86 A N 1.830 124.085 122.820 -0.943 0.000 2.253 86 A HA 0.533 4.853 4.320 0.000 0.000 0.316 86 A C -0.664 176.537 177.584 -0.638 0.000 1.327 86 A CA -0.553 51.004 52.037 -0.799 0.000 0.917 86 A CB 0.426 18.992 19.000 -0.724 0.000 1.162 86 A HN 0.572 nan 8.150 nan 0.000 0.535 87 S N 1.463 116.794 115.700 -0.614 0.000 2.502 87 S HA 0.668 5.138 4.470 0.000 0.000 0.304 87 S C -1.294 173.172 174.600 -0.224 0.000 1.097 87 S CA -0.200 57.853 58.200 -0.245 0.000 1.045 87 S CB 0.681 63.964 63.200 0.139 0.000 1.019 87 S HN 0.567 nan 8.310 nan 0.000 0.481 88 Y N 1.855 122.367 120.300 0.354 0.000 2.373 88 Y HA 0.571 5.121 4.550 0.000 0.000 0.336 88 Y C -0.627 175.535 175.900 0.436 0.000 0.979 88 Y CA -1.110 57.212 58.100 0.370 0.000 1.080 88 Y CB 1.411 39.944 38.460 0.123 0.000 1.190 88 Y HN 0.445 nan 8.280 nan 0.000 0.446 89 L N 5.185 126.745 121.223 0.560 0.000 2.294 89 L HA 0.532 4.872 4.340 0.000 0.000 0.283 89 L C -1.322 175.715 176.870 0.279 0.000 1.015 89 L CA -0.313 54.684 54.840 0.262 0.000 0.831 89 L CB 0.601 42.550 42.059 -0.182 0.000 1.217 89 L HN 0.580 nan 8.230 nan 0.000 0.420 90 L N 4.432 125.848 121.223 0.321 0.000 2.334 90 L HA 0.612 4.952 4.340 0.000 0.000 0.277 90 L C 0.003 176.944 176.870 0.118 0.000 1.075 90 L CA -0.361 54.646 54.840 0.280 0.000 0.804 90 L CB 1.613 43.915 42.059 0.405 0.000 1.174 90 L HN 0.549 nan 8.230 nan 0.000 0.438 91 T N 0.911 115.496 114.554 0.053 0.000 2.893 91 T HA 0.397 4.748 4.350 0.000 0.000 0.293 91 T C -0.787 173.880 174.700 -0.056 0.000 1.027 91 T CA -0.519 61.558 62.100 -0.038 0.000 0.988 91 T CB 1.856 70.683 68.868 -0.069 0.000 1.043 91 T HN 0.486 nan 8.240 nan 0.000 0.461 92 S N 1.776 117.417 115.700 -0.099 0.000 2.571 92 S HA 0.580 5.050 4.470 0.000 0.000 0.238 92 S C 0.557 175.102 174.600 -0.092 0.000 1.153 92 S CA 0.520 58.660 58.200 -0.100 0.000 1.141 92 S CB -0.314 62.804 63.200 -0.137 0.000 1.133 92 S HN 1.389 nan 8.310 nan 0.000 0.464 93 G N 4.610 113.371 108.800 -0.065 0.000 2.536 93 G HA2 -0.293 3.667 3.960 0.000 0.000 0.277 93 G HA3 -0.293 3.667 3.960 0.000 0.000 0.277 93 G C 0.400 175.264 174.900 -0.059 0.000 1.155 93 G CA 0.721 45.789 45.100 -0.052 0.000 0.960 93 G HN 0.636 nan 8.290 nan 0.000 0.544 94 D N 0.030 120.397 120.400 -0.056 0.000 2.388 94 D HA 0.137 4.777 4.640 0.000 0.000 0.208 94 D C 1.334 177.590 176.300 -0.075 0.000 1.035 94 D CA -0.060 53.906 54.000 -0.057 0.000 0.875 94 D CB 0.001 40.787 40.800 -0.022 0.000 0.984 94 D HN 0.389 nan 8.370 nan 0.000 0.508 95 L N 2.192 123.362 121.223 -0.090 0.000 2.477 95 L HA 0.201 4.541 4.340 0.000 0.000 0.272 95 L C -0.704 176.077 176.870 -0.149 0.000 1.157 95 L CA 0.559 55.322 54.840 -0.130 0.000 0.889 95 L CB 0.017 41.950 42.059 -0.210 0.000 1.158 95 L HN -0.003 nan 8.230 nan 0.000 0.473 96 R N 6.018 126.480 120.500 -0.064 0.000 2.468 96 R HA 0.411 4.751 4.340 0.000 0.000 0.302 96 R C -1.306 175.127 176.300 0.221 0.000 1.041 96 R CA -0.728 55.364 56.100 -0.014 0.000 0.899 96 R CB 1.423 31.680 30.300 -0.071 0.000 1.167 96 R HN 0.344 nan 8.270 nan 0.000 0.483 97 F N 3.057 123.003 119.950 -0.007 0.000 2.404 97 F HA 0.348 4.875 4.527 0.000 0.000 0.345 97 F C 0.115 175.759 175.800 -0.261 0.000 1.110 97 F CA -1.385 56.555 58.000 -0.100 0.000 1.130 97 F CB 1.235 40.136 39.000 -0.164 0.000 1.129 97 F HN 0.273 nan 8.300 nan 0.000 0.500 98 L N 5.569 126.726 121.223 -0.109 0.000 2.349 98 L HA 0.569 4.909 4.340 0.000 0.000 0.278 98 L C -1.548 175.207 176.870 -0.191 0.000 0.996 98 L CA -0.481 54.334 54.840 -0.041 0.000 0.825 98 L CB 0.677 42.829 42.059 0.154 0.000 1.243 98 L HN 0.279 nan 8.230 nan 0.000 0.412 99 F N 3.159 123.231 119.950 0.203 0.000 2.427 99 F HA 0.704 5.231 4.527 0.000 0.000 0.346 99 F C 0.552 176.423 175.800 0.119 0.000 1.120 99 F CA -0.399 57.682 58.000 0.134 0.000 1.033 99 F CB 1.986 41.001 39.000 0.024 0.000 1.126 99 F HN 0.368 nan 8.300 nan 0.000 0.462 100 T N 2.209 116.953 114.554 0.317 0.000 2.900 100 T HA 0.848 5.198 4.350 0.000 0.000 0.295 100 T C -0.994 173.736 174.700 0.049 0.000 1.044 100 T CA -0.788 61.417 62.100 0.175 0.000 0.995 100 T CB 1.932 70.989 68.868 0.315 0.000 1.072 100 T HN 0.741 nan 8.240 nan 0.000 0.473 101 A N 3.260 125.997 122.820 -0.138 0.000 2.539 101 A HA 0.945 5.265 4.320 0.000 0.000 0.296 101 A C -3.035 174.414 177.584 -0.225 0.000 1.073 101 A CA -1.868 50.049 52.037 -0.200 0.000 0.700 101 A CB 1.702 20.571 19.000 -0.219 0.000 1.296 101 A HN 0.537 nan 8.150 nan 0.000 0.405 102 P HA 0.419 nan 4.420 nan 0.000 0.294 102 P C -1.163 176.166 177.300 0.048 0.000 1.294 102 P CA -0.015 63.204 63.100 0.199 0.000 0.827 102 P CB 0.719 32.623 31.700 0.340 0.000 0.992 103 Y N 0.124 120.528 120.300 0.173 0.000 2.418 103 Y HA 0.214 4.764 4.550 0.000 0.000 0.327 103 Y C 1.858 177.638 175.900 -0.200 0.000 1.309 103 Y CA -0.769 57.345 58.100 0.022 0.000 1.423 103 Y CB 0.874 39.376 38.460 0.070 0.000 1.423 103 Y HN 0.304 nan 8.280 nan 0.000 0.532 104 S N 1.022 116.739 115.700 0.030 0.000 2.568 104 S HA 0.042 4.512 4.470 0.000 0.000 0.282 104 S C -1.793 172.664 174.600 -0.240 0.000 1.338 104 S CA -1.162 56.960 58.200 -0.130 0.000 1.045 104 S CB 0.521 63.690 63.200 -0.052 0.000 0.873 104 S HN 0.352 nan 8.310 nan 0.000 0.516 105 P HA 0.003 nan 4.420 nan 0.000 0.228 105 P C -0.076 177.258 177.300 0.057 0.000 1.151 105 P CA 0.557 63.596 63.100 -0.102 0.000 0.770 105 P CB 0.059 31.731 31.700 -0.046 0.000 0.786 118 A N 1.562 124.391 122.820 0.016 0.000 2.491 118 A HA 0.598 4.918 4.320 0.000 0.000 0.261 118 A C 1.663 179.305 177.584 0.098 0.000 1.101 118 A CA 0.882 52.957 52.037 0.063 0.000 0.772 118 A CB 0.246 19.340 19.000 0.157 0.000 1.043 118 A HN 0.432 nan 8.150 nan 0.000 0.501 119 S N 2.040 117.766 115.700 0.043 0.000 2.359 119 S HA -0.138 4.332 4.470 0.000 0.000 0.222 119 S C 0.831 175.548 174.600 0.194 0.000 1.038 119 S CA 1.580 59.809 58.200 0.048 0.000 1.051 119 S CB -0.525 62.563 63.200 -0.188 0.000 0.944 119 S HN 0.652 nan 8.310 nan 0.000 0.433 120 I N 2.302 123.047 120.570 0.290 0.000 2.307 120 I HA 0.266 4.436 4.170 0.000 0.000 0.289 120 I C -1.420 174.765 176.117 0.114 0.000 1.021 120 I CA -2.123 59.278 61.300 0.169 0.000 1.224 120 I CB 1.380 39.478 38.000 0.163 0.000 1.376 120 I HN 0.138 nan 8.210 nan 0.000 0.470 121 P HA -0.300 nan 4.420 nan 0.000 0.219 121 P C 1.418 178.750 177.300 0.053 0.000 1.153 121 P CA 1.847 64.976 63.100 0.048 0.000 0.865 121 P CB 0.079 31.780 31.700 0.003 0.000 0.788 122 S N -2.201 113.533 115.700 0.056 0.000 2.561 122 S HA -0.057 4.413 4.470 0.000 0.000 0.225 122 S C 0.668 175.328 174.600 0.099 0.000 0.977 122 S CA -0.533 57.700 58.200 0.055 0.000 0.926 122 S CB -1.275 61.946 63.200 0.035 0.000 0.769 122 S HN -0.010 nan 8.310 nan 0.000 0.533 123 F N 2.867 122.793 119.950 -0.039 0.000 2.539 123 F HA 0.395 4.923 4.527 0.000 0.000 0.340 123 F C 0.143 175.886 175.800 -0.095 0.000 1.185 123 F CA 0.338 58.277 58.000 -0.101 0.000 1.333 123 F CB 0.555 39.339 39.000 -0.360 0.000 1.152 123 F HN 0.284 nan 8.300 nan 0.000 0.602 124 D N 2.120 121.778 120.400 -1.236 0.000 2.614 124 D HA 0.149 4.789 4.640 0.000 0.000 0.203 124 D C 0.007 175.684 176.300 -1.039 0.000 1.312 124 D CA -0.398 53.163 54.000 -0.732 0.000 0.889 124 D CB 0.235 40.838 40.800 -0.329 0.000 1.615 124 D HN 0.629 nan 8.370 nan 0.000 0.567 125 H N 2.394 121.153 119.070 -0.518 0.000 2.252 125 H HA -0.107 4.449 4.556 0.000 0.000 0.292 125 H C 2.025 177.177 175.328 -0.294 0.000 1.082 125 H CA 1.689 57.574 56.048 -0.272 0.000 1.229 125 H CB 0.196 29.969 29.762 0.020 0.000 1.353 125 H HN 0.531 nan 8.280 nan 0.000 0.488 126 G N 0.245 109.023 108.800 -0.036 0.000 2.672 126 G HA2 -0.419 3.542 3.960 0.000 0.000 0.218 126 G HA3 -0.419 3.542 3.960 0.000 0.000 0.218 126 G C 1.987 176.841 174.900 -0.076 0.000 1.238 126 G CA 2.156 47.229 45.100 -0.044 0.000 0.791 126 G HN 0.557 nan 8.290 nan 0.000 0.606 127 S N -0.312 115.324 115.700 -0.106 0.000 2.353 127 S HA -0.264 4.206 4.470 0.000 0.000 0.222 127 S C 2.435 176.999 174.600 -0.061 0.000 1.035 127 S CA 1.705 59.900 58.200 -0.008 0.000 1.025 127 S CB -1.293 61.949 63.200 0.069 0.000 0.902 127 S HN 0.570 nan 8.310 nan 0.000 0.440 128 C N 2.565 121.524 119.300 -0.568 0.000 2.376 128 C HA -0.125 4.335 4.460 0.000 0.000 0.275 128 C C 3.062 177.930 174.990 -0.204 0.000 1.200 128 C CA 1.597 60.029 59.018 -0.977 0.000 1.756 128 C CB -1.529 25.378 27.740 -1.389 0.000 2.050 128 C HN 0.649 nan 8.230 nan 0.000 0.460 129 R N 0.633 121.057 120.500 -0.127 0.000 2.096 129 R HA -0.156 4.184 4.340 0.000 0.000 0.240 129 R C 2.475 178.857 176.300 0.137 0.000 1.139 129 R CA 2.267 58.389 56.100 0.036 0.000 0.952 129 R CB -0.577 29.728 30.300 0.009 0.000 0.854 129 R HN 0.813 nan 8.270 nan 0.000 0.436 130 S N -0.105 115.656 115.700 0.102 0.000 2.428 130 S HA -0.127 4.344 4.470 0.000 0.000 0.230 130 S C 1.778 176.453 174.600 0.126 0.000 1.014 130 S CA 0.701 58.956 58.200 0.092 0.000 0.957 130 S CB -0.413 62.826 63.200 0.065 0.000 0.784 130 S HN 0.356 nan 8.310 nan 0.000 0.499 131 F N 1.567 121.603 119.950 0.143 0.000 2.146 131 F HA 0.109 4.636 4.527 0.000 0.000 0.298 131 F C 1.823 177.766 175.800 0.237 0.000 1.096 131 F CA 0.884 59.045 58.000 0.268 0.000 1.275 131 F CB -0.445 38.919 39.000 0.608 0.000 1.008 131 F HN 0.246 nan 8.300 nan 0.000 0.480 132 F N -0.047 120.142 119.950 0.399 0.000 2.163 132 F HA -0.043 4.484 4.527 0.000 0.000 0.297 132 F C 2.751 178.589 175.800 0.062 0.000 1.094 132 F CA 1.550 59.715 58.000 0.275 0.000 1.290 132 F CB -0.971 38.178 39.000 0.248 0.000 1.017 132 F HN 0.003 nan 8.300 nan 0.000 0.483 133 S N -1.404 114.349 115.700 0.088 0.000 2.419 133 S HA -0.189 4.281 4.470 0.000 0.000 0.233 133 S C 2.275 176.750 174.600 -0.208 0.000 1.016 133 S CA 1.545 59.712 58.200 -0.056 0.000 0.974 133 S CB -0.603 62.605 63.200 0.014 0.000 0.786 133 S HN 0.475 nan 8.310 nan 0.000 0.492 134 S N -0.773 114.725 115.700 -0.337 0.000 2.441 134 S HA 0.083 4.554 4.470 0.000 0.000 0.224 134 S C 1.475 175.720 174.600 -0.591 0.000 1.043 134 S CA 0.186 58.081 58.200 -0.507 0.000 0.948 134 S CB -0.284 62.497 63.200 -0.698 0.000 0.810 134 S HN 0.751 nan 8.310 nan 0.000 0.504 135 H N 0.188 119.064 119.070 -0.324 0.000 2.750 135 H HA 0.383 4.939 4.556 0.000 0.000 0.263 135 H C 1.527 176.690 175.328 -0.275 0.000 0.964 135 H CA 0.571 56.417 56.048 -0.336 0.000 1.205 135 H CB 0.001 29.444 29.762 -0.533 0.000 1.454 135 H HN 0.530 nan 8.280 nan 0.000 0.503 136 G N 1.637 110.230 108.800 -0.345 0.000 2.632 136 G HA2 -0.276 3.684 3.960 0.000 0.000 0.224 136 G HA3 -0.276 3.684 3.960 0.000 0.000 0.224 136 G C -0.605 174.266 174.900 -0.047 0.000 1.341 136 G CA -0.306 44.452 45.100 -0.569 0.000 0.880 136 G HN 0.279 nan 8.290 nan 0.000 0.566 137 L N 1.931 123.296 121.223 0.236 0.000 2.534 137 L HA 0.554 4.894 4.340 0.000 0.000 0.271 137 L C 1.126 178.293 176.870 0.495 0.000 1.178 137 L CA 2.066 57.257 54.840 0.586 0.000 0.907 137 L CB 0.043 42.422 42.059 0.533 0.000 1.164 137 L HN 1.842 nan 8.230 nan 0.000 0.482 138 G N 3.423 112.586 108.800 0.605 0.000 2.600 138 G HA2 0.501 4.462 3.960 0.000 0.000 0.293 138 G HA3 0.501 4.462 3.960 0.000 0.000 0.293 138 G C -1.796 173.300 174.900 0.327 0.000 1.408 138 G CA -0.688 44.696 45.100 0.474 0.000 0.782 138 G HN 0.333 nan 8.290 nan 0.000 0.482 139 V N 1.004 120.951 119.914 0.055 0.000 2.406 139 V HA 0.339 4.459 4.120 0.000 0.000 0.272 139 V C 1.357 177.333 176.094 -0.197 0.000 1.043 139 V CA -0.141 61.974 62.300 -0.308 0.000 0.915 139 V CB 1.069 32.627 31.823 -0.442 0.000 0.988 139 V HN 0.874 nan 8.190 nan 0.000 0.466 140 R N 5.096 125.283 120.500 -0.521 0.000 2.087 140 R HA 0.407 4.747 4.340 0.000 0.000 0.216 140 R C 0.575 176.493 176.300 -0.637 0.000 1.114 140 R CA 1.229 56.798 56.100 -0.884 0.000 1.002 140 R CB 0.170 29.399 30.300 -1.784 0.000 0.903 140 R HN 0.698 nan 8.270 nan 0.000 0.445 141 A N 0.432 122.935 122.820 -0.529 0.000 2.356 141 A HA 0.652 4.972 4.320 0.000 0.000 0.310 141 A C -1.417 176.002 177.584 -0.274 0.000 1.075 141 A CA -0.703 51.118 52.037 -0.359 0.000 0.746 141 A CB 2.160 20.990 19.000 -0.283 0.000 1.221 141 A HN 0.045 nan 8.150 nan 0.000 0.443 142 V N 2.848 122.620 119.914 -0.236 0.000 2.266 142 V HA 0.534 4.654 4.120 0.000 0.000 0.271 142 V C 0.692 176.710 176.094 -0.128 0.000 1.032 142 V CA -0.166 62.028 62.300 -0.177 0.000 0.806 142 V CB 0.558 32.300 31.823 -0.136 0.000 1.052 142 V HN 1.142 nan 8.190 nan 0.000 0.449 143 A N 6.324 129.020 122.820 -0.206 0.000 2.304 143 A HA 0.933 5.253 4.320 0.000 0.000 0.271 143 A C -0.255 177.354 177.584 0.043 0.000 1.091 143 A CA -0.362 51.537 52.037 -0.230 0.000 0.812 143 A CB 0.574 19.105 19.000 -0.781 0.000 1.056 143 A HN 1.042 nan 8.150 nan 0.000 0.489 144 I N -1.377 119.267 120.570 0.124 0.000 2.680 144 I HA 0.514 4.685 4.170 0.000 0.000 0.291 144 I C -0.474 175.792 176.117 0.248 0.000 1.244 144 I CA -0.806 60.646 61.300 0.253 0.000 1.042 144 I CB 2.034 40.192 38.000 0.262 0.000 1.277 144 I HN 0.843 nan 8.210 nan 0.000 0.423 145 E N 5.698 126.060 120.200 0.270 0.000 2.343 145 E HA 0.624 4.975 4.350 0.000 0.000 0.269 145 E C -0.541 176.179 176.600 0.201 0.000 1.047 145 E CA -0.708 55.825 56.400 0.222 0.000 0.874 145 E CB 2.172 32.075 29.700 0.339 0.000 1.033 145 E HN 0.669 nan 8.360 nan 0.000 0.409 146 V N -0.056 119.945 119.914 0.144 0.000 3.139 146 V HA 0.378 4.499 4.120 0.000 0.000 0.310 146 V C 0.508 176.648 176.094 0.075 0.000 1.260 146 V CA -0.726 61.645 62.300 0.118 0.000 1.064 146 V CB 1.633 33.491 31.823 0.059 0.000 1.160 146 V HN 0.766 nan 8.190 nan 0.000 0.470 147 E N 0.316 120.548 120.200 0.053 0.000 2.127 147 E HA 0.148 4.499 4.350 0.000 0.000 0.191 147 E C -0.449 176.148 176.600 -0.005 0.000 0.964 147 E CA 1.180 57.602 56.400 0.037 0.000 0.832 147 E CB 0.169 29.893 29.700 0.041 0.000 0.790 147 E HN 0.914 nan 8.360 nan 0.000 0.465 148 D N -0.521 119.852 120.400 -0.045 0.000 2.346 148 D HA 0.306 4.946 4.640 0.000 0.000 0.255 148 D C 0.250 176.453 176.300 -0.163 0.000 1.276 148 D CA -0.030 53.918 54.000 -0.086 0.000 0.941 148 D CB 1.562 42.320 40.800 -0.071 0.000 1.199 148 D HN -0.036 nan 8.370 nan 0.000 0.537 149 A N 1.811 124.545 122.820 -0.144 0.000 1.917 149 A HA -0.268 4.052 4.320 0.000 0.000 0.219 149 A C 1.836 179.325 177.584 -0.159 0.000 1.182 149 A CA 1.582 53.528 52.037 -0.151 0.000 0.633 149 A CB -0.203 18.751 19.000 -0.076 0.000 0.819 149 A HN 0.433 nan 8.150 nan 0.000 0.448 150 E N 0.369 120.488 120.200 -0.136 0.000 2.013 150 E HA -0.200 4.150 4.350 0.000 0.000 0.202 150 E C 2.496 179.038 176.600 -0.097 0.000 1.018 150 E CA 2.050 58.376 56.400 -0.123 0.000 0.834 150 E CB -0.562 29.074 29.700 -0.106 0.000 0.770 150 E HN 0.751 nan 8.360 nan 0.000 0.459 151 S N 0.721 116.352 115.700 -0.116 0.000 2.370 151 S HA -0.199 4.271 4.470 0.000 0.000 0.226 151 S C 2.232 176.687 174.600 -0.241 0.000 1.033 151 S CA 1.429 59.559 58.200 -0.117 0.000 1.011 151 S CB -0.602 62.546 63.200 -0.086 0.000 0.852 151 S HN 0.313 nan 8.310 nan 0.000 0.457 152 A N 0.869 123.415 122.820 -0.457 0.000 1.940 152 A HA 0.001 4.321 4.320 0.000 0.000 0.219 152 A C 2.021 178.998 177.584 -1.012 0.000 1.176 152 A CA 1.620 52.990 52.037 -1.112 0.000 0.631 152 A CB -1.144 16.932 19.000 -1.540 0.000 0.814 152 A HN 0.700 nan 8.150 nan 0.000 0.446 153 F N 0.510 120.074 119.950 -0.643 0.000 2.084 153 F HA -0.120 4.408 4.527 0.000 0.000 0.296 153 F C 2.759 178.430 175.800 -0.215 0.000 1.111 153 F CA 1.855 59.683 58.000 -0.287 0.000 1.224 153 F CB -0.397 38.531 39.000 -0.121 0.000 0.991 153 F HN 0.245 nan 8.300 nan 0.000 0.471 154 S N 0.737 116.502 115.700 0.107 0.000 2.365 154 S HA -0.247 4.223 4.470 0.000 0.000 0.225 154 S C 2.077 176.633 174.600 -0.073 0.000 1.039 154 S CA 2.131 60.355 58.200 0.040 0.000 1.033 154 S CB -0.766 62.458 63.200 0.040 0.000 0.887 154 S HN 0.465 nan 8.310 nan 0.000 0.447 155 I N 0.865 121.377 120.570 -0.096 0.000 2.315 155 I HA -0.110 4.061 4.170 0.000 0.000 0.248 155 I C 2.666 178.778 176.117 -0.008 0.000 1.117 155 I CA 0.938 62.225 61.300 -0.022 0.000 1.404 155 I CB -0.503 37.538 38.000 0.069 0.000 1.071 155 I HN 0.284 nan 8.210 nan 0.000 0.419 156 S N 0.627 116.261 115.700 -0.110 0.000 2.351 156 S HA -0.162 4.308 4.470 0.000 0.000 0.220 156 S C 2.154 176.643 174.600 -0.185 0.000 1.035 156 S CA 1.540 59.704 58.200 -0.061 0.000 1.031 156 S CB -0.375 62.682 63.200 -0.239 0.000 0.928 156 S HN 0.205 nan 8.310 nan 0.000 0.433 157 V N 2.416 122.115 119.914 -0.358 0.000 2.231 157 V HA -0.302 3.818 4.120 0.000 0.000 0.248 157 V C 2.685 178.702 176.094 -0.128 0.000 1.054 157 V CA 1.948 64.061 62.300 -0.310 0.000 1.015 157 V CB -1.475 30.133 31.823 -0.358 0.000 0.638 157 V HN 0.570 nan 8.190 nan 0.000 0.444 158 A N 0.452 123.221 122.820 -0.085 0.000 1.915 158 A HA -0.274 4.046 4.320 0.000 0.000 0.220 158 A C 1.703 179.286 177.584 -0.001 0.000 1.198 158 A CA 2.342 54.362 52.037 -0.028 0.000 0.647 158 A CB -0.775 18.218 19.000 -0.012 0.000 0.825 158 A HN 0.637 nan 8.150 nan 0.000 0.456 159 N N -0.333 118.378 118.700 0.018 0.000 2.410 159 N HA 0.251 4.991 4.740 0.000 0.000 0.231 159 N C 1.015 176.569 175.510 0.073 0.000 1.172 159 N CA 0.972 54.052 53.050 0.049 0.000 0.849 159 N CB 0.066 38.596 38.487 0.071 0.000 1.116 159 N HN 0.727 nan 8.380 nan 0.000 0.485 160 G N -0.390 108.441 108.800 0.051 0.000 2.179 160 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 160 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 160 G C 0.382 175.360 174.900 0.131 0.000 0.977 160 G CA 0.185 45.344 45.100 0.097 0.000 0.641 160 G HN 0.649 nan 8.290 nan 0.000 0.533 161 A N -0.107 122.694 122.820 -0.031 0.000 2.445 161 A HA 0.628 4.948 4.320 0.000 0.000 0.242 161 A C 0.519 178.003 177.584 -0.165 0.000 1.075 161 A CA 0.264 52.117 52.037 -0.306 0.000 0.777 161 A CB 0.247 18.690 19.000 -0.928 0.000 1.013 161 A HN 0.819 nan 8.150 nan 0.000 0.493 162 I N 4.174 124.713 120.570 -0.051 0.000 2.304 162 I HA 0.251 4.421 4.170 0.000 0.000 0.291 162 I C -1.847 174.179 176.117 -0.151 0.000 1.018 162 I CA -1.996 59.271 61.300 -0.055 0.000 1.260 162 I CB 1.582 39.589 38.000 0.012 0.000 1.390 162 I HN 0.511 nan 8.210 nan 0.000 0.475 163 P HA 0.028 nan 4.420 nan 0.000 0.271 163 P C -0.036 177.271 177.300 0.012 0.000 1.216 163 P CA 0.035 63.081 63.100 -0.091 0.000 0.776 163 P CB 1.981 33.695 31.700 0.024 0.000 0.881 164 S N 1.002 116.736 115.700 0.058 0.000 2.670 164 S HA 0.172 4.642 4.470 0.000 0.000 0.241 164 S C 0.415 175.051 174.600 0.059 0.000 1.077 164 S CA 0.123 58.344 58.200 0.034 0.000 0.899 164 S CB 0.165 63.355 63.200 -0.018 0.000 0.835 164 S HN 0.607 nan 8.310 nan 0.000 0.481 165 S N 2.012 117.782 115.700 0.116 0.000 2.566 165 S HA 0.587 5.057 4.470 0.000 0.000 0.273 165 S C -3.075 171.493 174.600 -0.053 0.000 1.157 165 S CA -1.293 56.930 58.200 0.038 0.000 0.938 165 S CB 1.885 65.078 63.200 -0.013 0.000 1.087 165 S HN 0.182 nan 8.310 nan 0.000 0.474 166 P HA 0.330 nan 4.420 nan 0.000 0.272 166 P C -2.887 174.067 177.300 -0.577 0.000 1.240 166 P CA -1.653 61.109 63.100 -0.563 0.000 0.791 166 P CB -0.623 30.905 31.700 -0.286 0.000 0.978 167 P HA 0.275 nan 4.420 nan 0.000 0.271 167 P C -0.385 176.764 177.300 -0.252 0.000 1.380 167 P CA 0.547 63.392 63.100 -0.425 0.000 0.992 167 P CB -0.264 31.191 31.700 -0.408 0.000 1.230 168 I N 2.983 123.439 120.570 -0.190 0.000 2.437 168 I HA 0.299 4.469 4.170 0.000 0.000 0.298 168 I C 0.164 176.212 176.117 -0.115 0.000 0.984 168 I CA -1.070 60.151 61.300 -0.131 0.000 1.214 168 I CB 1.747 39.687 38.000 -0.100 0.000 1.365 168 I HN -0.028 nan 8.210 nan 0.000 0.469 169 V N 6.386 126.244 119.914 -0.093 0.000 2.532 169 V HA 0.437 4.558 4.120 0.000 0.000 0.295 169 V C -0.254 175.802 176.094 -0.064 0.000 1.041 169 V CA -0.693 61.556 62.300 -0.085 0.000 0.926 169 V CB 1.574 33.355 31.823 -0.070 0.000 0.992 169 V HN 0.371 nan 8.190 nan 0.000 0.457 170 L N 3.053 124.238 121.223 -0.063 0.000 2.341 170 L HA 0.499 4.840 4.340 0.000 0.000 0.278 170 L C 0.869 177.729 176.870 -0.016 0.000 1.005 170 L CA 0.038 54.858 54.840 -0.035 0.000 0.818 170 L CB 1.028 43.066 42.059 -0.035 0.000 1.259 170 L HN 0.841 nan 8.230 nan 0.000 0.418 171 N N 1.974 120.673 118.700 -0.001 0.000 2.696 171 N HA -0.259 4.481 4.740 0.000 0.000 0.249 171 N C -0.405 175.109 175.510 0.006 0.000 1.090 171 N CA 0.639 53.695 53.050 0.010 0.000 0.716 171 N CB -0.262 38.241 38.487 0.027 0.000 1.020 171 N HN 0.795 nan 8.380 nan 0.000 0.548 172 E N -3.463 116.733 120.200 -0.006 0.000 2.440 172 E HA -0.269 4.081 4.350 0.000 0.000 0.246 172 E C 0.416 177.014 176.600 -0.002 0.000 1.165 172 E CA 1.051 57.446 56.400 -0.008 0.000 0.726 172 E CB -1.478 28.221 29.700 -0.002 0.000 1.271 172 E HN 0.672 nan 8.360 nan 0.000 0.397 173 A N -1.423 121.393 122.820 -0.007 0.000 1.786 173 A HA 0.415 4.735 4.320 0.000 0.000 0.208 173 A C 0.449 178.012 177.584 -0.034 0.000 1.787 173 A CA 0.350 52.393 52.037 0.010 0.000 1.125 173 A CB 0.664 19.694 19.000 0.049 0.000 1.082 173 A HN 0.586 nan 8.150 nan 0.000 0.534 174 V N -0.438 119.423 119.914 -0.089 0.000 2.513 174 V HA 0.761 4.881 4.120 0.000 0.000 0.299 174 V C -0.663 175.304 176.094 -0.210 0.000 1.035 174 V CA -0.208 61.951 62.300 -0.236 0.000 0.889 174 V CB 1.175 32.777 31.823 -0.368 0.000 0.988 174 V HN 0.192 nan 8.190 nan 0.000 0.440 175 T N 6.846 121.257 114.554 -0.238 0.000 2.855 175 T HA 0.713 5.063 4.350 0.000 0.000 0.281 175 T C -0.527 174.059 174.700 -0.191 0.000 1.007 175 T CA -0.216 61.775 62.100 -0.181 0.000 1.009 175 T CB 1.233 70.012 68.868 -0.149 0.000 0.983 175 T HN 0.948 nan 8.240 nan 0.000 0.455 176 I N 2.025 122.505 120.570 -0.149 0.000 2.571 176 I HA 0.739 4.909 4.170 0.000 0.000 0.289 176 I C -1.385 174.678 176.117 -0.090 0.000 1.115 176 I CA -0.691 60.544 61.300 -0.109 0.000 1.045 176 I CB 1.187 39.117 38.000 -0.117 0.000 1.238 176 I HN 0.765 nan 8.210 nan 0.000 0.424 177 A N 5.760 128.573 122.820 -0.011 0.000 2.430 177 A HA 0.890 5.210 4.320 0.000 0.000 0.300 177 A C -1.338 176.255 177.584 0.016 0.000 1.124 177 A CA -0.524 51.522 52.037 0.015 0.000 0.766 177 A CB 1.851 20.939 19.000 0.148 0.000 1.328 177 A HN 0.755 nan 8.150 nan 0.000 0.424 178 E N -0.312 119.920 120.200 0.054 0.000 2.304 178 E HA 0.514 4.864 4.350 0.000 0.000 0.277 178 E C -1.242 175.324 176.600 -0.057 0.000 0.898 178 E CA -0.715 55.623 56.400 -0.104 0.000 0.764 178 E CB 2.472 32.103 29.700 -0.115 0.000 1.216 178 E HN 0.802 nan 8.360 nan 0.000 0.419 179 V N -0.835 118.937 119.914 -0.237 0.000 3.001 179 V HA 0.557 4.677 4.120 0.000 0.000 0.314 179 V C -0.360 175.600 176.094 -0.224 0.000 1.099 179 V CA -1.250 60.889 62.300 -0.268 0.000 0.989 179 V CB 1.747 33.259 31.823 -0.519 0.000 1.040 179 V HN 0.517 nan 8.190 nan 0.000 0.434 180 K N 1.236 121.563 120.400 -0.121 0.000 2.448 180 K HA 0.191 4.511 4.320 0.000 0.000 0.278 180 K C 0.137 176.795 176.600 0.098 0.000 1.009 180 K CA -0.058 56.222 56.287 -0.011 0.000 0.995 180 K CB 0.955 33.480 32.500 0.042 0.000 0.917 180 K HN 0.671 nan 8.250 nan 0.000 0.481 181 L N 4.372 125.602 121.223 0.012 0.000 2.435 181 L HA 0.156 4.496 4.340 0.000 0.000 0.195 181 L C -0.723 176.193 176.870 0.076 0.000 1.072 181 L CA 1.077 55.902 54.840 -0.025 0.000 0.833 181 L CB 0.310 42.096 42.059 -0.454 0.000 1.081 181 L HN 0.707 nan 8.230 nan 0.000 0.485 182 Y N -3.384 116.999 120.300 0.139 0.000 2.598 182 Y HA 0.555 5.105 4.550 0.000 0.000 0.333 182 Y C 0.367 176.289 175.900 0.036 0.000 1.196 182 Y CA -1.492 56.656 58.100 0.080 0.000 1.145 182 Y CB -0.380 38.120 38.460 0.065 0.000 1.349 182 Y HN 0.278 nan 8.280 nan 0.000 0.469 183 G N 1.661 110.603 108.800 0.237 0.000 2.634 183 G HA2 -0.321 3.639 3.960 0.000 0.000 0.318 183 G HA3 -0.321 3.639 3.960 0.000 0.000 0.318 183 G C 0.070 175.049 174.900 0.132 0.000 1.207 183 G CA 1.183 46.369 45.100 0.143 0.000 0.987 183 G HN 0.865 nan 8.290 nan 0.000 0.547 184 D N 0.341 120.830 120.400 0.149 0.000 2.535 184 D HA 0.404 5.045 4.640 0.000 0.000 0.229 184 D C 0.920 177.360 176.300 0.235 0.000 1.238 184 D CA 0.178 54.333 54.000 0.259 0.000 0.824 184 D CB 0.818 41.909 40.800 0.486 0.000 1.045 184 D HN 0.386 nan 8.370 nan 0.000 0.500 185 V N 0.544 120.522 119.914 0.107 0.000 3.295 185 V HA 0.572 4.692 4.120 0.000 0.000 0.308 185 V C 0.676 176.663 176.094 -0.179 0.000 1.068 185 V CA -0.729 61.530 62.300 -0.068 0.000 1.062 185 V CB 1.820 33.588 31.823 -0.091 0.000 1.162 185 V HN 0.037 nan 8.190 nan 0.000 0.456 186 V N -0.175 119.582 119.914 -0.263 0.000 3.147 186 V HA 0.685 4.805 4.120 0.000 0.000 0.306 186 V C -1.191 174.744 176.094 -0.265 0.000 1.209 186 V CA -0.973 61.177 62.300 -0.250 0.000 1.023 186 V CB 1.901 33.578 31.823 -0.244 0.000 1.059 186 V HN 0.642 nan 8.190 nan 0.000 0.435 187 L N 2.871 123.934 121.223 -0.267 0.000 2.264 187 L HA 0.645 4.985 4.340 0.000 0.000 0.287 187 L C 0.129 176.715 176.870 -0.473 0.000 1.039 187 L CA -0.198 54.478 54.840 -0.274 0.000 0.829 187 L CB 0.862 42.825 42.059 -0.159 0.000 1.211 187 L HN 0.949 nan 8.230 nan 0.000 0.427 188 R N 3.724 124.009 120.500 -0.357 0.000 2.368 188 R HA 0.388 4.729 4.340 0.000 0.000 0.302 188 R C -1.510 174.618 176.300 -0.286 0.000 1.002 188 R CA -0.463 55.434 56.100 -0.338 0.000 0.929 188 R CB 0.746 30.943 30.300 -0.172 0.000 1.073 188 R HN 0.481 nan 8.270 nan 0.000 0.464 189 Y N 2.698 122.981 120.300 -0.029 0.000 2.360 189 Y HA 0.410 4.960 4.550 0.000 0.000 0.337 189 Y C -0.307 175.533 175.900 -0.101 0.000 1.039 189 Y CA -0.856 57.219 58.100 -0.042 0.000 1.109 189 Y CB 2.150 40.572 38.460 -0.063 0.000 1.201 189 Y HN 0.198 nan 8.280 nan 0.000 0.458 190 V N 2.385 122.323 119.914 0.040 0.000 2.524 190 V HA 0.553 4.673 4.120 0.000 0.000 0.297 190 V C -0.725 175.231 176.094 -0.229 0.000 1.035 190 V CA -0.996 61.190 62.300 -0.191 0.000 0.867 190 V CB 1.505 33.123 31.823 -0.341 0.000 1.004 190 V HN 0.774 nan 8.190 nan 0.000 0.426 191 S N 3.812 119.325 115.700 -0.311 0.000 2.500 191 S HA 0.843 5.313 4.470 0.000 0.000 0.301 191 S C -1.088 173.283 174.600 -0.382 0.000 1.092 191 S CA -0.659 57.415 58.200 -0.210 0.000 1.030 191 S CB 1.442 64.578 63.200 -0.107 0.000 1.031 191 S HN 0.450 nan 8.310 nan 0.000 0.483 192 Y N 1.368 121.659 120.300 -0.014 0.000 2.496 192 Y HA 0.559 5.109 4.550 0.000 0.000 0.325 192 Y C 0.894 176.794 175.900 0.000 0.000 1.271 192 Y CA -0.850 57.246 58.100 -0.006 0.000 1.368 192 Y CB 0.423 38.895 38.460 0.020 0.000 1.415 192 Y HN 0.701 nan 8.280 nan 0.000 0.527 203 L N 1.756 122.802 121.223 -0.295 0.000 2.350 203 L HA 0.597 4.937 4.340 0.000 0.000 0.260 203 L C -2.549 174.388 176.870 0.112 0.000 1.015 203 L CA -1.974 52.713 54.840 -0.254 0.000 0.821 203 L CB 1.395 43.106 42.059 -0.581 0.000 1.370 203 L HN -0.064 nan 8.230 nan 0.000 0.416 204 P HA 0.301 nan 4.420 nan 0.000 0.266 204 P C 0.565 178.008 177.300 0.239 0.000 1.195 204 P CA 0.885 64.075 63.100 0.151 0.000 0.768 204 P CB 0.654 32.403 31.700 0.081 0.000 0.838 205 G N 1.194 110.110 108.800 0.193 0.000 2.349 205 G HA2 -0.222 3.738 3.960 0.000 0.000 0.213 205 G HA3 -0.222 3.738 3.960 0.000 0.000 0.213 205 G C -0.129 174.819 174.900 0.080 0.000 1.044 205 G CA -0.598 44.562 45.100 0.101 0.000 0.633 205 G HN 0.397 nan 8.290 nan 0.000 0.506 206 F N 2.548 122.552 119.950 0.091 0.000 2.506 206 F HA 0.612 5.139 4.527 0.000 0.000 0.371 206 F C 0.779 176.640 175.800 0.101 0.000 1.078 206 F CA -0.486 57.594 58.000 0.133 0.000 1.195 206 F CB 1.137 40.285 39.000 0.246 0.000 1.099 206 F HN 0.095 nan 8.300 nan 0.000 0.548 207 E N 3.458 123.766 120.200 0.181 0.000 2.289 207 E HA 0.173 4.523 4.350 0.000 0.000 0.278 207 E C -0.379 176.293 176.600 0.120 0.000 1.032 207 E CA -0.437 56.031 56.400 0.114 0.000 0.854 207 E CB 0.474 30.205 29.700 0.052 0.000 1.046 207 E HN 0.214 nan 8.360 nan 0.000 0.409 208 R N 3.716 124.267 120.500 0.085 0.000 2.325 208 R HA 0.152 4.493 4.340 0.000 0.000 0.323 208 R C -0.677 175.599 176.300 -0.040 0.000 1.177 208 R CA -0.430 55.698 56.100 0.046 0.000 1.018 208 R CB -0.218 30.113 30.300 0.052 0.000 1.070 208 R HN 0.301 nan 8.270 nan 0.000 0.495 209 V N 4.473 124.306 119.914 -0.135 0.000 2.420 209 V HA -0.045 4.075 4.120 0.000 0.000 0.274 209 V C 0.921 176.918 176.094 -0.163 0.000 1.003 209 V CA 0.724 62.870 62.300 -0.257 0.000 1.092 209 V CB -0.412 31.017 31.823 -0.655 0.000 1.002 209 V HN 0.594 nan 8.190 nan 0.000 0.473 217 L N 1.103 122.359 121.223 0.055 0.000 2.379 217 L HA 0.645 4.985 4.340 0.000 0.000 0.269 217 L C 0.167 176.990 176.870 -0.079 0.000 1.084 217 L CA 0.715 55.573 54.840 0.030 0.000 0.802 217 L CB 0.343 42.409 42.059 0.012 0.000 1.175 217 L HN 0.578 nan 8.230 nan 0.000 0.448 218 D N 0.371 120.742 120.400 -0.049 0.000 2.362 218 D HA 0.135 4.775 4.640 0.000 0.000 0.232 218 D C -0.718 175.658 176.300 0.127 0.000 1.329 218 D CA -0.277 53.694 54.000 -0.049 0.000 0.944 218 D CB 0.288 41.093 40.800 0.009 0.000 1.471 218 D HN 0.255 nan 8.370 nan 0.000 0.533 219 Y N 1.758 122.055 120.300 -0.005 0.000 2.470 219 Y HA 0.426 4.976 4.550 0.000 0.000 0.302 219 Y C 2.072 177.960 175.900 -0.020 0.000 1.194 219 Y CA -0.072 58.018 58.100 -0.017 0.000 1.271 219 Y CB 0.126 38.568 38.460 -0.030 0.000 1.092 219 Y HN 0.615 nan 8.280 nan 0.000 0.513 220 G N -0.054 108.805 108.800 0.099 0.000 2.254 220 G HA2 -0.283 3.677 3.960 0.000 0.000 0.225 220 G HA3 -0.283 3.677 3.960 0.000 0.000 0.225 220 G C 0.298 175.200 174.900 0.004 0.000 1.003 220 G CA -0.179 44.947 45.100 0.043 0.000 0.622 220 G HN 0.282 nan 8.290 nan 0.000 0.507 221 I N 1.718 122.283 120.570 -0.007 0.000 2.742 221 I HA 0.060 4.230 4.170 0.000 0.000 0.287 221 I C 1.737 177.817 176.117 -0.062 0.000 1.186 221 I CA 0.172 61.444 61.300 -0.046 0.000 1.417 221 I CB 0.602 38.556 38.000 -0.077 0.000 1.377 221 I HN 0.124 nan 8.210 nan 0.000 0.556 222 R N 5.806 126.274 120.500 -0.053 0.000 2.225 222 R HA 0.251 4.591 4.340 0.000 0.000 0.194 222 R C 0.162 176.432 176.300 -0.049 0.000 0.949 222 R CA 0.490 56.563 56.100 -0.046 0.000 1.088 222 R CB 0.322 30.608 30.300 -0.024 0.000 1.106 222 R HN 0.679 nan 8.270 nan 0.000 0.566 223 R N -0.333 120.141 120.500 -0.044 0.000 2.692 223 R HA 0.320 4.660 4.340 0.000 0.000 0.269 223 R C -0.911 175.374 176.300 -0.026 0.000 1.030 223 R CA -0.898 55.187 56.100 -0.026 0.000 0.882 223 R CB 0.763 31.074 30.300 0.018 0.000 1.250 223 R HN -0.158 nan 8.270 nan 0.000 0.465 224 L N 2.833 124.045 121.223 -0.018 0.000 2.456 224 L HA 0.067 4.407 4.340 0.000 0.000 0.277 224 L C -0.008 176.884 176.870 0.036 0.000 1.124 224 L CA 0.961 55.761 54.840 -0.066 0.000 0.880 224 L CB 0.723 42.670 42.059 -0.186 0.000 1.192 224 L HN 0.926 nan 8.230 nan 0.000 0.463 225 D N 3.357 123.772 120.400 0.026 0.000 2.110 225 D HA -0.009 4.631 4.640 0.000 0.000 0.202 225 D C 0.133 176.644 176.300 0.350 0.000 0.975 225 D CA 1.222 55.328 54.000 0.176 0.000 0.839 225 D CB 0.345 41.245 40.800 0.166 0.000 0.996 225 D HN 0.751 nan 8.370 nan 0.000 0.464 226 H N -2.432 116.660 119.070 0.036 0.000 3.068 226 H HA 0.615 5.171 4.556 0.000 0.000 0.342 226 H C -1.772 173.487 175.328 -0.115 0.000 1.284 226 H CA -1.158 54.925 56.048 0.058 0.000 1.181 226 H CB 0.599 30.485 29.762 0.206 0.000 1.898 226 H HN -0.008 nan 8.280 nan 0.000 0.540 227 A N 2.256 125.043 122.820 -0.055 0.000 2.304 227 A HA 0.616 4.936 4.320 0.000 0.000 0.323 227 A C -0.522 177.022 177.584 -0.067 0.000 1.195 227 A CA -0.609 51.336 52.037 -0.153 0.000 0.826 227 A CB 1.171 20.080 19.000 -0.153 0.000 1.184 227 A HN 0.407 nan 8.150 nan 0.000 0.496 228 V N 1.160 120.929 119.914 -0.242 0.000 2.667 228 V HA 0.830 4.950 4.120 0.000 0.000 0.308 228 V C 0.628 176.597 176.094 -0.207 0.000 1.048 228 V CA -0.103 62.039 62.300 -0.263 0.000 0.928 228 V CB 2.077 33.523 31.823 -0.628 0.000 1.004 228 V HN 1.216 nan 8.190 nan 0.000 0.444 229 G N 1.823 110.466 108.800 -0.261 0.000 2.723 229 G HA2 0.408 4.368 3.960 0.000 0.000 0.295 229 G HA3 0.408 4.368 3.960 0.000 0.000 0.295 229 G C -0.973 173.544 174.900 -0.637 0.000 1.464 229 G CA -0.585 44.167 45.100 -0.579 0.000 1.012 229 G HN 0.494 nan 8.290 nan 0.000 0.522 230 N N 0.655 118.958 118.700 -0.661 0.000 2.488 230 N HA 0.505 5.245 4.740 0.000 0.000 0.274 230 N C 0.123 175.373 175.510 -0.432 0.000 1.111 230 N CA -0.028 52.698 53.050 -0.540 0.000 0.974 230 N CB 2.184 40.211 38.487 -0.765 0.000 1.089 230 N HN 0.621 nan 8.380 nan 0.000 0.465 231 V N 0.544 120.291 119.914 -0.277 0.000 3.114 231 V HA 0.538 4.659 4.120 0.000 0.000 0.308 231 V C -1.977 174.067 176.094 -0.083 0.000 1.168 231 V CA -1.560 60.636 62.300 -0.174 0.000 1.015 231 V CB 2.431 34.144 31.823 -0.184 0.000 1.050 231 V HN 0.338 nan 8.190 nan 0.000 0.433 232 P HA -0.054 nan 4.420 nan 0.000 0.216 232 P C 0.189 177.480 177.300 -0.014 0.000 1.153 232 P CA 1.299 64.395 63.100 -0.007 0.000 0.848 232 P CB 0.346 32.053 31.700 0.012 0.000 0.787 233 E N -0.470 119.720 120.200 -0.016 0.000 2.267 233 E HA 0.163 4.513 4.350 0.000 0.000 0.248 233 E C 0.537 177.126 176.600 -0.019 0.000 0.899 233 E CA -0.576 55.816 56.400 -0.013 0.000 0.764 233 E CB 1.511 31.212 29.700 0.002 0.000 1.227 233 E HN -0.144 nan 8.360 nan 0.000 0.421 234 L N 3.736 124.938 121.223 -0.035 0.000 1.971 234 L HA -0.141 4.199 4.340 0.000 0.000 0.215 234 L C 1.860 178.724 176.870 -0.009 0.000 1.072 234 L CA 2.837 57.655 54.840 -0.036 0.000 0.758 234 L CB -0.955 41.072 42.059 -0.054 0.000 0.889 234 L HN 0.700 nan 8.230 nan 0.000 0.433 235 G N -0.361 108.434 108.800 -0.008 0.000 2.721 235 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 235 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 235 G C -0.455 174.461 174.900 0.027 0.000 1.265 235 G CA 1.270 46.373 45.100 0.005 0.000 0.796 235 G HN 0.429 nan 8.290 nan 0.000 0.620 236 P HA -0.103 nan 4.420 nan 0.000 0.217 236 P C 2.133 179.491 177.300 0.097 0.000 1.151 236 P CA 2.166 65.298 63.100 0.054 0.000 0.849 236 P CB -0.213 31.506 31.700 0.032 0.000 0.787 237 A N -0.987 121.884 122.820 0.086 0.000 1.902 237 A HA -0.165 4.155 4.320 0.000 0.000 0.217 237 A C 2.212 179.889 177.584 0.156 0.000 1.181 237 A CA 1.400 53.523 52.037 0.145 0.000 0.623 237 A CB -1.551 17.501 19.000 0.087 0.000 0.818 237 A HN 0.121 nan 8.150 nan 0.000 0.443 238 L N -1.415 119.854 121.223 0.078 0.000 2.005 238 L HA -0.143 4.197 4.340 0.000 0.000 0.207 238 L C 2.912 179.797 176.870 0.026 0.000 1.072 238 L CA 1.850 56.713 54.840 0.038 0.000 0.744 238 L CB -0.809 41.256 42.059 0.009 0.000 0.895 238 L HN 0.480 nan 8.230 nan 0.000 0.433 239 T N -1.148 113.436 114.554 0.049 0.000 2.652 239 T HA -0.305 4.045 4.350 0.000 0.000 0.267 239 T C 1.810 176.547 174.700 0.062 0.000 1.039 239 T CA 1.877 64.003 62.100 0.042 0.000 1.153 239 T CB -0.324 68.579 68.868 0.059 0.000 0.863 239 T HN 0.363 nan 8.240 nan 0.000 0.428 240 Y N 1.721 122.032 120.300 0.018 0.000 2.030 240 Y HA -0.184 4.366 4.550 0.000 0.000 0.274 240 Y C 2.298 178.208 175.900 0.016 0.000 1.153 240 Y CA 1.896 60.038 58.100 0.070 0.000 1.115 240 Y CB -0.928 37.600 38.460 0.115 0.000 0.969 240 Y HN 0.096 nan 8.280 nan 0.000 0.488 241 V N 0.701 120.443 119.914 -0.286 0.000 2.270 241 V HA -0.272 3.848 4.120 0.000 0.000 0.245 241 V C 2.704 178.266 176.094 -0.887 0.000 1.043 241 V CA 2.015 63.849 62.300 -0.776 0.000 1.014 241 V CB -1.778 29.883 31.823 -0.272 0.000 0.645 241 V HN 0.575 nan 8.190 nan 0.000 0.447 242 A N 0.404 122.983 122.820 -0.403 0.000 2.178 242 A HA 0.002 4.322 4.320 0.000 0.000 0.218 242 A C 2.236 179.627 177.584 -0.321 0.000 1.157 242 A CA 1.562 53.420 52.037 -0.299 0.000 0.689 242 A CB -0.840 18.090 19.000 -0.117 0.000 0.787 242 A HN 0.561 nan 8.150 nan 0.000 0.465 243 G N -0.603 107.995 108.800 -0.337 0.000 2.453 243 G HA2 0.069 4.029 3.960 0.000 0.000 0.215 243 G HA3 0.069 4.029 3.960 0.000 0.000 0.215 243 G C 1.137 175.928 174.900 -0.181 0.000 1.147 243 G CA 0.961 45.944 45.100 -0.195 0.000 0.802 243 G HN 0.763 nan 8.290 nan 0.000 0.535 244 F N 1.099 120.901 119.950 -0.247 0.000 2.749 244 F HA 0.260 4.787 4.527 0.000 0.000 0.300 244 F C 2.000 177.698 175.800 -0.170 0.000 1.103 244 F CA 0.949 58.837 58.000 -0.187 0.000 1.342 244 F CB -0.387 38.475 39.000 -0.229 0.000 1.098 244 F HN 0.050 nan 8.300 nan 0.000 0.586 245 T N -4.301 109.857 114.554 -0.659 0.000 3.018 245 T HA 0.507 4.857 4.350 0.000 0.000 0.246 245 T C 1.866 176.102 174.700 -0.773 0.000 1.026 245 T CA 0.610 62.141 62.100 -0.948 0.000 1.081 245 T CB 0.046 67.833 68.868 -1.803 0.000 0.970 245 T HN 0.637 nan 8.240 nan 0.000 0.475 246 G N 1.282 109.810 108.800 -0.453 0.000 2.234 246 G HA2 -0.204 3.756 3.960 0.000 0.000 0.235 246 G HA3 -0.204 3.756 3.960 0.000 0.000 0.235 246 G C 0.167 175.072 174.900 0.007 0.000 0.997 246 G CA -0.296 44.688 45.100 -0.192 0.000 0.623 246 G HN 0.605 nan 8.290 nan 0.000 0.514 247 F N 4.349 124.176 119.950 -0.206 0.000 2.460 247 F HA 0.031 4.558 4.527 0.000 0.000 0.413 247 F C 1.911 177.658 175.800 -0.088 0.000 0.967 247 F CA 0.058 57.968 58.000 -0.150 0.000 1.122 247 F CB 0.137 39.007 39.000 -0.217 0.000 0.927 247 F HN 0.434 nan 8.300 nan 0.000 0.527 248 H N 3.310 122.432 119.070 0.087 0.000 2.534 248 H HA 0.204 4.760 4.556 0.000 0.000 0.364 248 H C -0.613 174.742 175.328 0.045 0.000 1.328 248 H CA -0.924 55.146 56.048 0.036 0.000 1.415 248 H CB 0.693 30.463 29.762 0.013 0.000 1.573 248 H HN 0.628 nan 8.280 nan 0.000 0.601 249 Q N 0.572 120.402 119.800 0.049 0.000 2.256 249 Q HA 0.289 4.629 4.340 0.000 0.000 0.254 249 Q C -1.608 174.444 176.000 0.087 0.000 0.916 249 Q CA -0.710 55.099 55.803 0.010 0.000 0.932 249 Q CB 0.635 29.395 28.738 0.036 0.000 1.207 249 Q HN 0.494 nan 8.270 nan 0.000 0.426 250 F N 3.205 123.091 119.950 -0.107 0.000 2.410 250 F HA 0.601 5.128 4.527 0.000 0.000 0.349 250 F C -0.122 175.691 175.800 0.022 0.000 1.117 250 F CA -0.598 57.395 58.000 -0.012 0.000 1.104 250 F CB 0.786 39.769 39.000 -0.028 0.000 1.122 250 F HN 0.731 nan 8.300 nan 0.000 0.483 251 A N 4.682 127.478 122.820 -0.041 0.000 2.310 251 A HA 0.454 4.774 4.320 0.000 0.000 0.260 251 A C -0.608 177.102 177.584 0.210 0.000 1.112 251 A CA -0.391 51.677 52.037 0.052 0.000 0.804 251 A CB 0.277 19.263 19.000 -0.022 0.000 1.081 251 A HN 0.804 nan 8.150 nan 0.000 0.499 252 E N -0.039 120.268 120.200 0.177 0.000 2.373 252 E HA 0.205 4.555 4.350 0.000 0.000 0.251 252 E C -1.614 175.107 176.600 0.200 0.000 0.923 252 E CA -0.380 56.164 56.400 0.241 0.000 0.798 252 E CB 1.324 31.137 29.700 0.188 0.000 1.303 252 E HN 0.499 nan 8.360 nan 0.000 0.412 253 F N 3.217 123.217 119.950 0.084 0.000 2.569 253 F HA -0.045 4.482 4.527 0.000 0.000 0.395 253 F C 0.403 176.231 175.800 0.046 0.000 1.028 253 F CA 0.573 58.602 58.000 0.048 0.000 1.158 253 F CB 0.172 39.199 39.000 0.046 0.000 1.023 253 F HN 0.230 nan 8.300 nan 0.000 0.547 264 G N 1.545 110.361 108.800 0.028 0.000 2.428 264 G HA2 -0.031 3.929 3.960 0.000 0.000 0.199 264 G HA3 -0.031 3.929 3.960 0.000 0.000 0.199 264 G C -0.017 174.879 174.900 -0.007 0.000 1.005 264 G CA 0.190 45.309 45.100 0.031 0.000 0.671 264 G HN 1.556 nan 8.290 nan 0.000 0.485 265 L N -3.225 117.972 121.223 -0.042 0.000 2.332 265 L HA 0.917 5.257 4.340 0.000 0.000 0.242 265 L C -0.880 175.922 176.870 -0.114 0.000 1.127 265 L CA -1.333 53.465 54.840 -0.069 0.000 0.948 265 L CB 1.670 43.706 42.059 -0.038 0.000 1.553 265 L HN 0.015 nan 8.230 nan 0.000 0.419 266 N N -0.031 118.605 118.700 -0.107 0.000 2.572 266 N HA 0.517 5.257 4.740 0.000 0.000 0.287 266 N C -1.505 173.943 175.510 -0.103 0.000 1.136 266 N CA -0.399 52.583 53.050 -0.113 0.000 0.900 266 N CB 2.050 40.476 38.487 -0.102 0.000 1.484 266 N HN 0.910 nan 8.380 nan 0.000 0.526 267 S N 1.274 116.907 115.700 -0.111 0.000 2.751 267 S HA 0.952 5.422 4.470 0.000 0.000 0.310 267 S C -0.859 173.673 174.600 -0.112 0.000 1.128 267 S CA -0.758 57.376 58.200 -0.111 0.000 0.931 267 S CB 2.416 65.548 63.200 -0.114 0.000 1.177 267 S HN 0.535 nan 8.310 nan 0.000 0.530 268 A N 0.195 122.940 122.820 -0.125 0.000 2.574 268 A HA 0.686 5.006 4.320 0.000 0.000 0.297 268 A C -1.462 176.024 177.584 -0.163 0.000 1.062 268 A CA -0.701 51.266 52.037 -0.116 0.000 0.686 268 A CB 1.447 20.404 19.000 -0.072 0.000 1.285 268 A HN 1.055 nan 8.150 nan 0.000 0.403 269 V N 2.694 122.500 119.914 -0.180 0.000 2.384 269 V HA 0.442 4.562 4.120 0.000 0.000 0.287 269 V C -0.236 175.778 176.094 -0.134 0.000 1.020 269 V CA -0.312 61.841 62.300 -0.245 0.000 0.850 269 V CB 1.174 32.729 31.823 -0.447 0.000 0.987 269 V HN 0.733 nan 8.190 nan 0.000 0.436 270 L N 4.425 125.574 121.223 -0.124 0.000 2.309 270 L HA 0.885 5.225 4.340 0.000 0.000 0.282 270 L C 0.281 177.004 176.870 -0.245 0.000 1.036 270 L CA -0.216 54.555 54.840 -0.116 0.000 0.806 270 L CB 1.704 43.766 42.059 0.004 0.000 1.220 270 L HN 0.785 nan 8.230 nan 0.000 0.429 271 A N 1.876 124.429 122.820 -0.445 0.000 2.479 271 A HA 0.813 5.133 4.320 0.000 0.000 0.296 271 A C -0.409 176.710 177.584 -0.776 0.000 1.121 271 A CA -0.516 51.149 52.037 -0.620 0.000 0.743 271 A CB 1.820 20.547 19.000 -0.454 0.000 1.323 271 A HN 0.668 nan 8.150 nan 0.000 0.415 272 S N 0.325 115.537 115.700 -0.813 0.000 2.707 272 S HA 0.259 4.729 4.470 0.000 0.000 0.276 272 S C 0.749 175.316 174.600 -0.055 0.000 1.179 272 S CA -0.444 57.390 58.200 -0.611 0.000 0.992 272 S CB 0.341 63.148 63.200 -0.654 0.000 1.030 272 S HN 0.620 nan 8.310 nan 0.000 0.554 273 N N 2.327 121.033 118.700 0.011 0.000 2.069 273 N HA -0.191 4.549 4.740 0.000 0.000 0.196 273 N C 1.060 176.587 175.510 0.028 0.000 1.024 273 N CA 2.097 55.164 53.050 0.028 0.000 0.869 273 N CB -0.680 37.801 38.487 -0.011 0.000 1.035 273 N HN 0.908 nan 8.380 nan 0.000 0.434 274 D N -0.780 119.617 120.400 -0.004 0.000 2.360 274 D HA 0.024 4.664 4.640 0.000 0.000 0.210 274 D C -0.290 176.038 176.300 0.046 0.000 1.047 274 D CA 0.058 54.056 54.000 -0.002 0.000 0.854 274 D CB -0.316 40.449 40.800 -0.059 0.000 0.936 274 D HN 0.270 nan 8.370 nan 0.000 0.514 275 E N -0.985 119.235 120.200 0.033 0.000 2.553 275 E HA -0.174 4.176 4.350 0.000 0.000 0.264 275 E C 0.395 176.965 176.600 -0.051 0.000 1.068 275 E CA 0.355 56.771 56.400 0.028 0.000 0.774 275 E CB -1.038 28.828 29.700 0.276 0.000 1.349 275 E HN 0.230 nan 8.360 nan 0.000 0.404 276 M N -0.673 118.856 119.600 -0.118 0.000 2.516 276 M HA 0.102 4.582 4.480 0.000 0.000 0.259 276 M C 0.590 176.757 176.300 -0.222 0.000 1.146 276 M CA 0.731 55.967 55.300 -0.107 0.000 1.122 276 M CB 0.670 33.219 32.600 -0.086 0.000 1.341 276 M HN -0.010 nan 8.290 nan 0.000 0.478 277 V N 3.052 122.708 119.914 -0.429 0.000 2.293 277 V HA 0.361 4.481 4.120 0.000 0.000 0.275 277 V C -0.363 175.440 176.094 -0.484 0.000 1.021 277 V CA -0.447 61.347 62.300 -0.843 0.000 0.815 277 V CB 0.971 32.217 31.823 -0.961 0.000 1.025 277 V HN 0.147 nan 8.190 nan 0.000 0.448 278 L N 5.948 127.110 121.223 -0.101 0.000 2.307 278 L HA 0.604 4.945 4.340 0.000 0.000 0.284 278 L C -0.726 176.252 176.870 0.179 0.000 1.023 278 L CA -0.671 54.162 54.840 -0.012 0.000 0.810 278 L CB 1.713 43.792 42.059 0.033 0.000 1.231 278 L HN 0.324 nan 8.230 nan 0.000 0.423 279 L N 4.956 126.202 121.223 0.039 0.000 2.457 279 L HA 0.483 4.823 4.340 0.000 0.000 0.252 279 L C -2.347 174.517 176.870 -0.009 0.000 1.132 279 L CA -1.522 53.377 54.840 0.097 0.000 0.938 279 L CB 0.858 43.004 42.059 0.145 0.000 1.246 279 L HN 0.282 nan 8.230 nan 0.000 0.476 280 P HA 0.398 nan 4.420 nan 0.000 0.275 280 P C -0.640 176.599 177.300 -0.101 0.000 1.228 280 P CA -0.005 62.989 63.100 -0.177 0.000 0.786 280 P CB 1.035 32.589 31.700 -0.244 0.000 0.927 281 I N 2.656 123.155 120.570 -0.119 0.000 2.569 281 I HA 0.387 4.557 4.170 0.000 0.000 0.290 281 I C -0.602 175.431 176.117 -0.141 0.000 1.088 281 I CA -0.703 60.516 61.300 -0.135 0.000 1.047 281 I CB 2.172 40.122 38.000 -0.083 0.000 1.237 281 I HN 0.269 nan 8.210 nan 0.000 0.421 282 N N 5.364 123.964 118.700 -0.167 0.000 2.249 282 N HA 0.405 5.145 4.740 0.000 0.000 0.296 282 N C -1.341 174.088 175.510 -0.136 0.000 1.051 282 N CA -0.901 52.071 53.050 -0.129 0.000 0.815 282 N CB 2.309 40.741 38.487 -0.091 0.000 1.487 282 N HN 0.663 nan 8.380 nan 0.000 0.475 283 E N 0.933 121.071 120.200 -0.103 0.000 2.239 283 E HA 0.609 4.959 4.350 0.000 0.000 0.261 283 E C -2.665 173.891 176.600 -0.073 0.000 1.016 283 E CA -1.761 54.587 56.400 -0.087 0.000 0.882 283 E CB 1.585 31.241 29.700 -0.074 0.000 1.190 283 E HN 0.219 nan 8.360 nan 0.000 0.415 284 P HA 0.190 nan 4.420 nan 0.000 0.284 284 P C -0.749 176.493 177.300 -0.096 0.000 1.292 284 P CA -0.615 62.459 63.100 -0.043 0.000 0.800 284 P CB 1.044 32.744 31.700 -0.000 0.000 1.188 285 V N 0.903 120.759 119.914 -0.097 0.000 2.686 285 V HA 0.222 4.342 4.120 0.000 0.000 0.306 285 V C -0.263 175.759 176.094 -0.119 0.000 1.065 285 V CA -0.521 61.666 62.300 -0.190 0.000 0.894 285 V CB 1.220 32.965 31.823 -0.129 0.000 1.004 285 V HN 0.718 nan 8.190 nan 0.000 0.424 286 H N 1.089 120.163 119.070 0.005 0.000 2.421 286 H HA 0.721 5.277 4.556 0.000 0.000 0.241 286 H C 0.534 175.866 175.328 0.006 0.000 1.428 286 H CA -0.627 55.426 56.048 0.008 0.000 1.136 286 H CB 0.641 30.408 29.762 0.008 0.000 1.612 286 H HN 0.746 nan 8.280 nan 0.000 0.537 287 G N 0.177 109.031 108.800 0.090 0.000 5.371 287 G HA2 0.186 4.146 3.960 0.000 0.000 0.208 287 G HA3 0.186 4.146 3.960 0.000 0.000 0.208 287 G C -0.203 174.718 174.900 0.034 0.000 0.815 287 G CA 0.029 45.178 45.100 0.080 0.000 0.735 287 G HN 0.703 nan 8.290 nan 0.000 0.284 288 T N -2.748 111.825 114.554 0.030 0.000 2.773 288 T HA 0.708 5.058 4.350 0.000 0.000 0.278 288 T C -0.377 174.345 174.700 0.036 0.000 1.011 288 T CA -0.891 61.224 62.100 0.025 0.000 1.014 288 T CB 2.167 71.044 68.868 0.015 0.000 1.293 288 T HN 0.108 nan 8.240 nan 0.000 0.554 289 K N 1.047 121.471 120.400 0.040 0.000 2.451 289 K HA 0.357 4.677 4.320 0.000 0.000 0.280 289 K C 0.346 176.972 176.600 0.043 0.000 1.020 289 K CA 0.325 56.638 56.287 0.043 0.000 1.008 289 K CB -0.412 32.119 32.500 0.052 0.000 0.917 289 K HN 0.769 nan 8.250 nan 0.000 0.478 290 R N 0.797 121.320 120.500 0.039 0.000 3.672 290 R HA -0.245 4.095 4.340 0.000 0.000 0.560 290 R C -0.585 175.739 176.300 0.039 0.000 0.241 290 R CA 1.189 57.311 56.100 0.036 0.000 1.736 290 R CB -0.727 29.593 30.300 0.033 0.000 0.986 290 R HN 0.768 nan 8.270 nan 0.000 0.574 291 K N 1.138 121.561 120.400 0.038 0.000 2.174 291 K HA 0.186 4.506 4.320 0.000 0.000 0.275 291 K C -0.214 176.412 176.600 0.044 0.000 1.015 291 K CA -0.046 56.268 56.287 0.045 0.000 0.933 291 K CB 1.371 33.899 32.500 0.046 0.000 1.025 291 K HN 0.420 nan 8.250 nan 0.000 0.463 292 S N 2.853 118.581 115.700 0.048 0.000 2.515 292 S HA -0.019 4.451 4.470 0.000 0.000 0.285 292 S C 0.963 175.594 174.600 0.052 0.000 1.265 292 S CA 0.042 58.268 58.200 0.044 0.000 1.079 292 S CB 0.603 63.824 63.200 0.035 0.000 0.877 292 S HN 0.762 nan 8.310 nan 0.000 0.493 293 Q N 3.524 123.352 119.800 0.046 0.000 2.077 293 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 293 Q C 1.729 177.786 176.000 0.095 0.000 0.989 293 Q CA 2.012 57.844 55.803 0.049 0.000 0.853 293 Q CB -0.354 28.402 28.738 0.030 0.000 0.907 293 Q HN 0.837 nan 8.270 nan 0.000 0.418 294 I N 0.736 121.354 120.570 0.079 0.000 2.185 294 I HA -0.333 3.837 4.170 0.000 0.000 0.246 294 I C 2.477 178.665 176.117 0.120 0.000 1.088 294 I CA 1.605 62.949 61.300 0.073 0.000 1.347 294 I CB -0.605 37.398 38.000 0.006 0.000 1.041 294 I HN 0.194 nan 8.210 nan 0.000 0.415 295 Q N 0.376 120.234 119.800 0.095 0.000 2.084 295 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 295 Q C 2.251 178.336 176.000 0.142 0.000 0.978 295 Q CA 2.511 58.377 55.803 0.106 0.000 0.844 295 Q CB -0.655 28.134 28.738 0.085 0.000 0.898 295 Q HN 0.524 nan 8.270 nan 0.000 0.426 296 T N 0.114 114.746 114.554 0.130 0.000 2.684 296 T HA -0.206 4.145 4.350 0.000 0.000 0.267 296 T C 1.326 176.128 174.700 0.170 0.000 1.036 296 T CA 1.557 63.736 62.100 0.132 0.000 1.148 296 T CB -0.730 68.160 68.868 0.037 0.000 0.863 296 T HN 0.454 nan 8.240 nan 0.000 0.436 297 Y N 2.086 122.414 120.300 0.046 0.000 2.030 297 Y HA -0.179 4.371 4.550 0.000 0.000 0.274 297 Y C 2.126 178.080 175.900 0.089 0.000 1.153 297 Y CA 1.209 59.347 58.100 0.064 0.000 1.115 297 Y CB -0.799 37.700 38.460 0.064 0.000 0.969 297 Y HN 0.101 nan 8.280 nan 0.000 0.488 298 L N 0.107 121.580 121.223 0.416 0.000 2.064 298 L HA -0.325 4.015 4.340 0.000 0.000 0.216 298 L C 2.422 179.373 176.870 0.135 0.000 1.077 298 L CA 2.119 57.120 54.840 0.269 0.000 0.766 298 L CB -0.666 41.500 42.059 0.179 0.000 0.890 298 L HN 0.393 nan 8.230 nan 0.000 0.435 299 E N -1.153 119.132 120.200 0.141 0.000 2.028 299 E HA -0.205 4.145 4.350 0.000 0.000 0.191 299 E C 2.132 178.757 176.600 0.042 0.000 0.988 299 E CA 1.341 57.798 56.400 0.094 0.000 0.799 299 E CB -0.090 29.682 29.700 0.120 0.000 0.755 299 E HN 0.544 nan 8.360 nan 0.000 0.447 300 H N -0.064 118.967 119.070 -0.065 0.000 2.363 300 H HA -0.031 4.525 4.556 0.000 0.000 0.301 300 H C 1.777 177.013 175.328 -0.153 0.000 1.074 300 H CA 1.350 57.337 56.048 -0.101 0.000 1.354 300 H CB -0.253 29.448 29.762 -0.101 0.000 1.397 300 H HN 0.036 nan 8.280 nan 0.000 0.516 301 N N 1.124 119.733 118.700 -0.152 0.000 2.609 301 N HA -0.160 4.581 4.740 0.000 0.000 0.190 301 N C -0.267 175.241 175.510 -0.003 0.000 1.157 301 N CA 0.690 53.596 53.050 -0.240 0.000 0.918 301 N CB -0.037 38.028 38.487 -0.703 0.000 0.978 301 N HN 0.382 nan 8.380 nan 0.000 0.448 302 E N -1.627 118.575 120.200 0.003 0.000 2.297 302 E HA -0.211 4.139 4.350 0.000 0.000 0.228 302 E C -0.144 176.526 176.600 0.117 0.000 1.213 302 E CA 0.346 56.768 56.400 0.037 0.000 0.712 302 E CB -1.438 28.253 29.700 -0.017 0.000 1.202 302 E HN 0.577 nan 8.360 nan 0.000 0.376 303 G N -1.442 107.413 108.800 0.092 0.000 2.353 303 G HA2 0.369 4.329 3.960 0.000 0.000 0.424 303 G HA3 0.369 4.329 3.960 0.000 0.000 0.424 303 G C -0.377 174.589 174.900 0.110 0.000 1.320 303 G CA -0.345 44.812 45.100 0.095 0.000 0.995 303 G HN 0.850 nan 8.290 nan 0.000 0.580 304 A N -0.955 121.913 122.820 0.080 0.000 2.366 304 A HA 1.013 5.333 4.320 0.000 0.000 0.249 304 A C 0.981 178.616 177.584 0.086 0.000 1.084 304 A CA 1.188 53.270 52.037 0.075 0.000 0.794 304 A CB 0.827 19.832 19.000 0.008 0.000 1.034 304 A HN 2.700 nan 8.150 nan 0.000 0.491 305 G N -0.819 108.032 108.800 0.085 0.000 2.338 305 G HA2 0.458 4.418 3.960 0.000 0.000 0.295 305 G HA3 0.458 4.418 3.960 0.000 0.000 0.295 305 G C -1.032 173.926 174.900 0.096 0.000 1.461 305 G CA -0.757 44.450 45.100 0.179 0.000 0.817 305 G HN 1.162 nan 8.290 nan 0.000 0.556 306 L N 0.974 122.338 121.223 0.236 0.000 2.578 306 L HA 0.141 4.481 4.340 0.000 0.000 0.279 306 L C 1.800 178.673 176.870 0.005 0.000 1.227 306 L CA 0.254 55.156 54.840 0.103 0.000 0.900 306 L CB 0.999 43.104 42.059 0.076 0.000 1.144 306 L HN 0.872 nan 8.230 nan 0.000 0.496 307 Q N 4.548 124.220 119.800 -0.214 0.000 1.967 307 Q HA 0.007 4.347 4.340 0.000 0.000 0.196 307 Q C -0.149 175.730 176.000 -0.202 0.000 0.978 307 Q CA 0.653 56.335 55.803 -0.202 0.000 0.833 307 Q CB 0.143 28.702 28.738 -0.298 0.000 0.898 307 Q HN 0.829 nan 8.270 nan 0.000 0.446 308 H N -1.718 117.093 119.070 -0.431 0.000 2.907 308 H HA 0.551 5.107 4.556 0.000 0.000 0.361 308 H C -1.328 173.851 175.328 -0.248 0.000 1.194 308 H CA -1.058 54.691 56.048 -0.499 0.000 1.152 308 H CB 0.901 30.077 29.762 -0.977 0.000 1.867 308 H HN 0.223 nan 8.280 nan 0.000 0.561 309 L N 1.388 122.572 121.223 -0.066 0.000 2.356 309 L HA 0.607 4.947 4.340 0.000 0.000 0.277 309 L C -0.049 176.783 176.870 -0.063 0.000 0.996 309 L CA -1.049 53.725 54.840 -0.109 0.000 0.822 309 L CB 1.888 43.968 42.059 0.036 0.000 1.256 309 L HN 0.781 nan 8.230 nan 0.000 0.413 310 A N 4.116 126.765 122.820 -0.284 0.000 2.274 310 A HA 0.765 5.085 4.320 0.000 0.000 0.309 310 A C -0.838 176.651 177.584 -0.158 0.000 1.226 310 A CA -0.414 51.460 52.037 -0.272 0.000 0.853 310 A CB 0.567 19.175 19.000 -0.653 0.000 1.146 310 A HN 0.452 nan 8.150 nan 0.000 0.518 311 L N 2.617 123.785 121.223 -0.093 0.000 2.307 311 L HA 0.497 4.837 4.340 0.000 0.000 0.284 311 L C 0.094 176.926 176.870 -0.064 0.000 1.023 311 L CA -0.538 54.257 54.840 -0.074 0.000 0.810 311 L CB 1.153 43.169 42.059 -0.073 0.000 1.231 311 L HN 0.846 nan 8.230 nan 0.000 0.423 312 M N 2.859 122.431 119.600 -0.047 0.000 2.143 312 M HA 0.299 4.779 4.480 0.000 0.000 0.348 312 M C 0.171 176.443 176.300 -0.046 0.000 1.375 312 M CA 0.556 55.834 55.300 -0.038 0.000 1.124 312 M CB 0.602 33.194 32.600 -0.013 0.000 1.669 312 M HN 0.606 nan 8.290 nan 0.000 0.469 313 S N 3.202 118.868 115.700 -0.056 0.000 2.554 313 S HA 0.284 4.754 4.470 0.000 0.000 0.278 313 S C 0.873 175.444 174.600 -0.048 0.000 1.242 313 S CA -0.412 57.757 58.200 -0.052 0.000 1.051 313 S CB 0.712 63.871 63.200 -0.068 0.000 0.986 313 S HN 0.851 nan 8.310 nan 0.000 0.502 314 E N 2.219 122.402 120.200 -0.030 0.000 2.216 314 E HA 0.033 4.383 4.350 0.000 0.000 0.192 314 E C -0.185 176.400 176.600 -0.026 0.000 0.988 314 E CA 0.592 56.979 56.400 -0.021 0.000 0.834 314 E CB 0.078 29.774 29.700 -0.007 0.000 0.772 314 E HN 0.496 nan 8.360 nan 0.000 0.479 315 D N 0.018 120.398 120.400 -0.032 0.000 2.411 315 D HA 0.092 4.732 4.640 0.000 0.000 0.239 315 D C 0.036 176.290 176.300 -0.076 0.000 1.307 315 D CA -0.452 53.528 54.000 -0.032 0.000 0.930 315 D CB 0.554 41.366 40.800 0.021 0.000 1.395 315 D HN 0.159 nan 8.370 nan 0.000 0.536 316 I N 2.137 122.587 120.570 -0.201 0.000 2.361 316 I HA -0.184 3.986 4.170 0.000 0.000 0.251 316 I C 1.208 177.167 176.117 -0.262 0.000 1.133 316 I CA 1.139 62.277 61.300 -0.271 0.000 1.413 316 I CB 0.076 37.846 38.000 -0.383 0.000 1.073 316 I HN 0.261 nan 8.210 nan 0.000 0.424 317 F N 0.447 120.367 119.950 -0.050 0.000 2.186 317 F HA -0.167 4.360 4.527 0.000 0.000 0.299 317 F C 2.729 178.485 175.800 -0.074 0.000 1.090 317 F CA 1.198 59.156 58.000 -0.070 0.000 1.307 317 F CB -0.441 38.524 39.000 -0.059 0.000 1.019 317 F HN -0.043 nan 8.300 nan 0.000 0.489 318 R N 0.228 120.802 120.500 0.124 0.000 2.062 318 R HA -0.112 4.229 4.340 0.000 0.000 0.229 318 R C 2.091 178.393 176.300 0.002 0.000 1.128 318 R CA 1.848 57.978 56.100 0.051 0.000 0.960 318 R CB -0.560 29.772 30.300 0.052 0.000 0.855 318 R HN 0.115 nan 8.270 nan 0.000 0.432 319 T N 1.933 116.487 114.554 0.000 0.000 2.759 319 T HA -0.135 4.215 4.350 0.000 0.000 0.269 319 T C 1.627 176.310 174.700 -0.028 0.000 1.042 319 T CA 0.932 63.039 62.100 0.012 0.000 1.140 319 T CB -0.083 68.790 68.868 0.008 0.000 0.864 319 T HN 0.093 nan 8.240 nan 0.000 0.455 320 L N 0.875 122.055 121.223 -0.071 0.000 2.072 320 L HA 0.073 4.414 4.340 0.000 0.000 0.205 320 L C 2.600 179.378 176.870 -0.153 0.000 1.079 320 L CA 1.551 56.301 54.840 -0.150 0.000 0.752 320 L CB -0.813 41.126 42.059 -0.201 0.000 0.906 320 L HN 0.238 nan 8.230 nan 0.000 0.436 321 R N -0.445 119.996 120.500 -0.098 0.000 2.105 321 R HA -0.173 4.168 4.340 0.000 0.000 0.239 321 R C 1.895 178.104 176.300 -0.152 0.000 1.135 321 R CA 1.059 57.097 56.100 -0.103 0.000 0.967 321 R CB 0.010 30.275 30.300 -0.059 0.000 0.861 321 R HN 0.384 nan 8.270 nan 0.000 0.442 322 E N 0.019 120.091 120.200 -0.212 0.000 2.230 322 E HA -0.063 4.287 4.350 0.000 0.000 0.192 322 E C 1.790 178.082 176.600 -0.513 0.000 0.987 322 E CA 0.553 56.711 56.400 -0.404 0.000 0.841 322 E CB 0.075 29.441 29.700 -0.557 0.000 0.783 322 E HN 0.310 nan 8.360 nan 0.000 0.481 323 M N -0.031 119.396 119.600 -0.288 0.000 2.236 323 M HA -0.036 4.444 4.480 0.000 0.000 0.266 323 M C 2.012 178.364 176.300 0.087 0.000 1.070 323 M CA 1.028 56.285 55.300 -0.071 0.000 1.137 323 M CB 0.194 32.929 32.600 0.225 0.000 1.378 323 M HN -0.134 nan 8.290 nan 0.000 0.426 324 R N -0.284 120.233 120.500 0.028 0.000 2.276 324 R HA -0.075 4.265 4.340 0.000 0.000 0.203 324 R C 1.856 178.156 176.300 0.001 0.000 1.017 324 R CA 0.693 56.831 56.100 0.064 0.000 1.010 324 R CB 0.021 30.241 30.300 -0.132 0.000 0.900 324 R HN 0.306 nan 8.270 nan 0.000 0.469 325 K N 0.538 120.888 120.400 -0.083 0.000 2.418 325 K HA -0.010 4.310 4.320 0.000 0.000 0.195 325 K C 1.127 177.683 176.600 -0.074 0.000 1.035 325 K CA 0.605 56.844 56.287 -0.081 0.000 1.003 325 K CB 0.372 32.800 32.500 -0.120 0.000 0.793 325 K HN 0.026 nan 8.250 nan 0.000 0.494 326 R N -0.853 119.571 120.500 -0.127 0.000 2.476 326 R HA 0.180 4.520 4.340 0.000 0.000 0.276 326 R C 1.500 177.777 176.300 -0.038 0.000 0.941 326 R CA -0.052 55.967 56.100 -0.136 0.000 1.088 326 R CB 0.698 30.663 30.300 -0.558 0.000 1.216 326 R HN -0.004 nan 8.270 nan 0.000 0.533 327 S N 0.862 116.572 115.700 0.017 0.000 2.400 327 S HA -0.141 4.330 4.470 0.000 0.000 0.232 327 S C 1.757 176.381 174.600 0.041 0.000 1.025 327 S CA 1.849 60.077 58.200 0.047 0.000 0.993 327 S CB -0.020 63.259 63.200 0.132 0.000 0.808 327 S HN 0.428 nan 8.310 nan 0.000 0.478 328 S N 0.921 116.655 115.700 0.056 0.000 2.577 328 S HA 0.271 4.741 4.470 0.000 0.000 0.219 328 S C 0.588 175.234 174.600 0.077 0.000 0.962 328 S CA -0.600 57.634 58.200 0.056 0.000 0.921 328 S CB -0.625 62.604 63.200 0.050 0.000 0.789 328 S HN 0.637 nan 8.310 nan 0.000 0.497 329 I N -3.398 117.247 120.570 0.125 0.000 2.944 329 I HA 0.744 4.915 4.170 0.000 0.000 0.334 329 I C 0.779 177.085 176.117 0.314 0.000 1.420 329 I CA -0.427 60.991 61.300 0.196 0.000 0.856 329 I CB 0.297 38.453 38.000 0.261 0.000 2.091 329 I HN 0.187 nan 8.210 nan 0.000 0.571 330 G N 1.211 110.112 108.800 0.169 0.000 2.199 330 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 330 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 330 G C 0.607 175.538 174.900 0.052 0.000 0.982 330 G CA -0.113 45.081 45.100 0.156 0.000 0.632 330 G HN 0.909 nan 8.290 nan 0.000 0.529 331 G N -0.551 108.231 108.800 -0.031 0.000 2.485 331 G HA2 0.566 4.526 3.960 0.000 0.000 0.260 331 G HA3 0.566 4.526 3.960 0.000 0.000 0.260 331 G C -0.120 174.540 174.900 -0.400 0.000 1.459 331 G CA -0.621 44.322 45.100 -0.263 0.000 1.060 331 G HN 0.321 nan 8.290 nan 0.000 0.546 332 F N -0.246 119.604 119.950 -0.168 0.000 2.432 332 F HA 0.366 4.894 4.527 0.000 0.000 0.329 332 F C 0.125 175.729 175.800 -0.326 0.000 1.076 332 F CA -0.653 57.188 58.000 -0.265 0.000 1.018 332 F CB 1.814 40.587 39.000 -0.377 0.000 1.201 332 F HN 0.165 nan 8.300 nan 0.000 0.489 333 D N 0.984 121.320 120.400 -0.105 0.000 2.332 333 D HA 0.416 5.056 4.640 0.000 0.000 0.252 333 D C -0.792 175.283 176.300 -0.375 0.000 1.050 333 D CA -0.110 53.815 54.000 -0.125 0.000 0.970 333 D CB 1.278 42.072 40.800 -0.009 0.000 1.141 333 D HN 0.116 nan 8.370 nan 0.000 0.485 334 F N 0.120 120.106 119.950 0.060 0.000 2.575 334 F HA 0.337 4.864 4.527 0.000 0.000 0.330 334 F C 0.769 176.586 175.800 0.028 0.000 1.056 334 F CA -1.303 56.727 58.000 0.049 0.000 0.964 334 F CB 1.154 40.175 39.000 0.035 0.000 1.258 334 F HN 0.052 nan 8.300 nan 0.000 0.484 335 M N 2.299 122.035 119.600 0.227 0.000 2.233 335 M HA 0.417 4.897 4.480 0.000 0.000 0.350 335 M C -2.675 173.683 176.300 0.097 0.000 1.176 335 M CA -1.225 54.135 55.300 0.100 0.000 1.150 335 M CB 0.404 33.039 32.600 0.057 0.000 1.530 335 M HN 0.226 nan 8.290 nan 0.000 0.459 336 P HA -0.045 nan 4.420 nan 0.000 0.259 336 P C -0.330 176.984 177.300 0.023 0.000 1.163 336 P CA 0.435 63.556 63.100 0.035 0.000 0.760 336 P CB 0.294 32.002 31.700 0.013 0.000 0.762 337 S N 4.427 120.148 115.700 0.036 0.000 2.576 337 S HA 0.221 4.691 4.470 0.000 0.000 0.272 337 S C -1.998 172.606 174.600 0.008 0.000 1.352 337 S CA -0.951 57.273 58.200 0.039 0.000 1.021 337 S CB -0.345 62.899 63.200 0.073 0.000 0.887 337 S HN 0.196 nan 8.310 nan 0.000 0.542 338 P HA 0.364 nan 4.420 nan 0.000 0.276 338 P C -2.396 174.898 177.300 -0.011 0.000 1.252 338 P CA -1.319 61.692 63.100 -0.148 0.000 0.802 338 P CB 0.002 31.388 31.700 -0.523 0.000 1.035 339 P HA 0.132 nan 4.420 nan 0.000 0.272 339 P C -2.132 175.205 177.300 0.062 0.000 1.240 339 P CA -1.464 61.641 63.100 0.008 0.000 0.791 339 P CB -0.200 31.464 31.700 -0.060 0.000 0.978 340 P HA -0.207 nan 4.420 nan 0.000 0.217 340 P C 1.680 179.031 177.300 0.084 0.000 1.148 340 P CA 2.369 65.559 63.100 0.149 0.000 0.834 340 P CB -0.581 31.169 31.700 0.084 0.000 0.783 341 T N -4.013 110.531 114.554 -0.016 0.000 2.803 341 T HA -0.276 4.074 4.350 0.000 0.000 0.269 341 T C 1.783 176.412 174.700 -0.118 0.000 1.052 341 T CA 1.117 63.161 62.100 -0.093 0.000 1.136 341 T CB -1.569 67.183 68.868 -0.192 0.000 0.864 341 T HN 0.106 nan 8.240 nan 0.000 0.467 342 Y N 0.932 121.071 120.300 -0.267 0.000 2.352 342 Y HA -0.044 4.507 4.550 0.000 0.000 0.292 342 Y C 1.696 177.341 175.900 -0.426 0.000 1.136 342 Y CA 0.918 58.792 58.100 -0.376 0.000 1.227 342 Y CB -0.179 37.952 38.460 -0.548 0.000 0.991 342 Y HN 0.243 nan 8.280 nan 0.000 0.545 343 Y N -0.748 119.621 120.300 0.114 0.000 2.476 343 Y HA 0.001 4.551 4.550 0.000 0.000 0.283 343 Y C 2.174 178.068 175.900 -0.010 0.000 1.109 343 Y CA 0.570 58.709 58.100 0.064 0.000 1.246 343 Y CB -0.427 38.092 38.460 0.099 0.000 1.068 343 Y HN 0.112 nan 8.280 nan 0.000 0.552 344 Q N 0.023 119.875 119.800 0.085 0.000 2.291 344 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 344 Q C 0.995 176.990 176.000 -0.009 0.000 0.970 344 Q CA 1.115 56.940 55.803 0.036 0.000 0.876 344 Q CB -0.029 28.716 28.738 0.012 0.000 0.935 344 Q HN 0.449 nan 8.270 nan 0.000 0.455 345 N N -0.121 118.540 118.700 -0.066 0.000 2.325 345 N HA -0.013 4.727 4.740 0.000 0.000 0.182 345 N C 1.400 176.853 175.510 -0.095 0.000 1.088 345 N CA 0.110 53.119 53.050 -0.069 0.000 0.879 345 N CB 0.241 38.691 38.487 -0.062 0.000 0.983 345 N HN 0.107 nan 8.380 nan 0.000 0.471 346 L N 2.246 123.398 121.223 -0.119 0.000 1.956 346 L HA -0.164 4.176 4.340 0.000 0.000 0.216 346 L C 2.280 179.143 176.870 -0.012 0.000 1.073 346 L CA 1.905 56.694 54.840 -0.085 0.000 0.762 346 L CB -0.650 41.438 42.059 0.047 0.000 0.889 346 L HN 0.013 nan 8.230 nan 0.000 0.433 347 K N -0.644 119.767 120.400 0.019 0.000 2.127 347 K HA -0.316 4.004 4.320 0.000 0.000 0.208 347 K C 2.228 178.835 176.600 0.011 0.000 1.047 347 K CA 2.016 58.316 56.287 0.022 0.000 0.927 347 K CB -0.185 32.328 32.500 0.022 0.000 0.716 347 K HN 0.137 nan 8.250 nan 0.000 0.450 348 K N 1.168 121.570 120.400 0.003 0.000 2.211 348 K HA -0.163 4.157 4.320 0.000 0.000 0.204 348 K C 1.429 178.032 176.600 0.006 0.000 1.047 348 K CA 1.652 57.942 56.287 0.005 0.000 0.935 348 K CB 0.028 32.532 32.500 0.006 0.000 0.728 348 K HN 0.381 nan 8.250 nan 0.000 0.452 349 R N -0.792 119.708 120.500 0.000 0.000 2.476 349 R HA 0.189 4.529 4.340 0.000 0.000 0.276 349 R C 0.240 176.551 176.300 0.019 0.000 0.941 349 R CA 0.606 56.711 56.100 0.008 0.000 1.088 349 R CB 0.643 30.941 30.300 -0.002 0.000 1.216 349 R HN 0.104 nan 8.270 nan 0.000 0.533 350 V N -3.768 116.159 119.914 0.022 0.000 3.503 350 V HA 0.430 4.550 4.120 0.000 0.000 0.426 350 V C 1.036 177.150 176.094 0.033 0.000 1.555 350 V CA -0.054 62.265 62.300 0.033 0.000 1.586 350 V CB 0.561 32.414 31.823 0.050 0.000 1.152 350 V HN 0.120 nan 8.190 nan 0.000 0.571 351 G N 1.752 110.566 108.800 0.024 0.000 2.443 351 G HA2 -0.176 3.785 3.960 0.000 0.000 0.219 351 G HA3 -0.176 3.785 3.960 0.000 0.000 0.219 351 G C 1.073 175.984 174.900 0.018 0.000 1.131 351 G CA 1.329 46.442 45.100 0.021 0.000 0.775 351 G HN 0.738 nan 8.290 nan 0.000 0.547 352 D N 0.245 120.654 120.400 0.016 0.000 2.271 352 D HA -0.019 4.621 4.640 0.000 0.000 0.206 352 D C 2.347 178.655 176.300 0.014 0.000 0.967 352 D CA 0.340 54.347 54.000 0.011 0.000 0.867 352 D CB -0.318 40.486 40.800 0.007 0.000 0.960 352 D HN 0.241 nan 8.370 nan 0.000 0.509 353 V N 0.727 120.653 119.914 0.021 0.000 2.302 353 V HA -0.045 4.075 4.120 0.000 0.000 0.243 353 V C 0.910 177.026 176.094 0.037 0.000 1.036 353 V CA 1.009 63.324 62.300 0.025 0.000 1.020 353 V CB -0.368 31.473 31.823 0.029 0.000 0.657 353 V HN 0.216 nan 8.190 nan 0.000 0.453 354 L N -1.039 120.214 121.223 0.050 0.000 2.365 354 L HA 0.704 5.044 4.340 0.000 0.000 0.273 354 L C 0.180 177.077 176.870 0.046 0.000 1.000 354 L CA -1.089 53.791 54.840 0.066 0.000 0.819 354 L CB 0.829 42.956 42.059 0.114 0.000 1.284 354 L HN 0.123 nan 8.230 nan 0.000 0.418 355 S N -0.134 115.584 115.700 0.030 0.000 2.580 355 S HA 0.052 4.522 4.470 0.000 0.000 0.261 355 S C 0.541 175.139 174.600 -0.003 0.000 1.366 355 S CA 0.233 58.437 58.200 0.006 0.000 0.996 355 S CB 0.293 63.487 63.200 -0.010 0.000 0.902 355 S HN 0.702 nan 8.310 nan 0.000 0.566 356 D N 0.367 120.758 120.400 -0.014 0.000 2.219 356 D HA -0.025 4.615 4.640 0.000 0.000 0.205 356 D C 1.246 177.514 176.300 -0.053 0.000 0.970 356 D CA 1.026 55.015 54.000 -0.020 0.000 0.851 356 D CB -0.295 40.495 40.800 -0.017 0.000 0.943 356 D HN 0.607 nan 8.370 nan 0.000 0.488 357 D N 0.248 120.604 120.400 -0.074 0.000 2.277 357 D HA -0.062 4.579 4.640 0.000 0.000 0.208 357 D C 1.773 177.948 176.300 -0.209 0.000 0.962 357 D CA 0.520 54.446 54.000 -0.123 0.000 0.865 357 D CB 0.117 40.850 40.800 -0.111 0.000 0.939 357 D HN 0.372 nan 8.370 nan 0.000 0.510 358 Q N 0.081 119.775 119.800 -0.176 0.000 2.212 358 Q HA 0.082 4.422 4.340 0.000 0.000 0.199 358 Q C 2.384 178.287 176.000 -0.162 0.000 0.950 358 Q CA 0.312 55.946 55.803 -0.283 0.000 0.863 358 Q CB 0.468 29.185 28.738 -0.035 0.000 0.944 358 Q HN 0.285 nan 8.270 nan 0.000 0.465 359 I N 0.864 121.409 120.570 -0.042 0.000 2.252 359 I HA -0.247 3.923 4.170 0.000 0.000 0.245 359 I C 2.289 178.371 176.117 -0.059 0.000 1.102 359 I CA 0.957 62.276 61.300 0.032 0.000 1.385 359 I CB -0.112 37.921 38.000 0.056 0.000 1.064 359 I HN 0.063 nan 8.210 nan 0.000 0.414 360 K N 1.375 121.704 120.400 -0.118 0.000 2.209 360 K HA -0.189 4.131 4.320 0.000 0.000 0.204 360 K C 1.785 178.238 176.600 -0.245 0.000 1.048 360 K CA 1.487 57.676 56.287 -0.164 0.000 0.940 360 K CB -0.042 32.376 32.500 -0.137 0.000 0.729 360 K HN 0.356 nan 8.250 nan 0.000 0.451 361 E N -0.825 119.184 120.200 -0.318 0.000 2.033 361 E HA -0.134 4.216 4.350 0.000 0.000 0.189 361 E C 2.152 178.640 176.600 -0.187 0.000 0.979 361 E CA 1.210 57.368 56.400 -0.403 0.000 0.802 361 E CB -0.205 28.896 29.700 -0.998 0.000 0.763 361 E HN 0.291 nan 8.360 nan 0.000 0.449 362 C N 1.160 120.465 119.300 0.007 0.000 2.385 362 C HA -0.199 4.261 4.460 0.000 0.000 0.275 362 C C 2.720 177.557 174.990 -0.256 0.000 1.207 362 C CA 1.467 60.596 59.018 0.184 0.000 1.760 362 C CB -0.863 27.073 27.740 0.328 0.000 2.051 362 C HN 0.561 nan 8.230 nan 0.000 0.467 363 E N 1.457 121.201 120.200 -0.761 0.000 2.051 363 E HA -0.194 4.156 4.350 0.000 0.000 0.192 363 E C 1.222 177.477 176.600 -0.575 0.000 0.991 363 E CA 1.468 56.993 56.400 -1.458 0.000 0.799 363 E CB -0.323 28.749 29.700 -1.045 0.000 0.748 363 E HN 0.670 nan 8.360 nan 0.000 0.449 364 E N -0.144 119.854 120.200 -0.337 0.000 2.422 364 E HA 0.149 4.499 4.350 0.000 0.000 0.267 364 E C 0.133 176.650 176.600 -0.138 0.000 1.466 364 E CA -0.039 56.242 56.400 -0.198 0.000 1.767 364 E CB 0.214 29.813 29.700 -0.168 0.000 1.471 364 E HN 0.347 nan 8.360 nan 0.000 0.446 365 L N -1.822 119.325 121.223 -0.128 0.000 5.022 365 L HA 0.093 4.433 4.340 0.000 0.000 0.506 365 L C 1.132 177.931 176.870 -0.119 0.000 0.878 365 L CA 0.258 55.033 54.840 -0.108 0.000 1.998 365 L CB 0.595 42.637 42.059 -0.029 0.000 1.806 365 L HN 0.428 nan 8.230 nan 0.000 0.606 366 G N 1.165 109.932 108.800 -0.055 0.000 2.179 366 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 366 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 366 G C 0.404 175.349 174.900 0.076 0.000 0.977 366 G CA 0.185 45.303 45.100 0.031 0.000 0.641 366 G HN 0.147 nan 8.290 nan 0.000 0.533 367 I N 1.402 122.012 120.570 0.067 0.000 2.775 367 I HA 0.142 4.312 4.170 0.000 0.000 0.290 367 I C 1.212 177.439 176.117 0.182 0.000 1.203 367 I CA 0.376 61.721 61.300 0.075 0.000 1.433 367 I CB 0.186 38.219 38.000 0.056 0.000 1.354 367 I HN 0.063 nan 8.210 nan 0.000 0.579 368 L N 6.581 127.859 121.223 0.091 0.000 2.307 368 L HA 0.511 4.851 4.340 0.000 0.000 0.282 368 L C -0.234 176.749 176.870 0.190 0.000 1.051 368 L CA -0.749 54.156 54.840 0.107 0.000 0.804 368 L CB 1.803 43.863 42.059 0.002 0.000 1.197 368 L HN 0.270 nan 8.230 nan 0.000 0.431 369 V N 1.386 121.491 119.914 0.318 0.000 2.628 369 V HA 0.538 4.658 4.120 0.000 0.000 0.306 369 V C -0.946 175.272 176.094 0.206 0.000 1.045 369 V CA -0.523 61.910 62.300 0.223 0.000 0.905 369 V CB 2.066 34.016 31.823 0.211 0.000 0.997 369 V HN 0.694 nan 8.190 nan 0.000 0.436 370 D N 1.875 122.363 120.400 0.147 0.000 2.837 370 D HA 0.518 5.158 4.640 0.000 0.000 0.220 370 D C -1.056 175.311 176.300 0.113 0.000 1.236 370 D CA -0.571 53.516 54.000 0.145 0.000 0.838 370 D CB 2.166 43.071 40.800 0.175 0.000 1.647 370 D HN 0.485 nan 8.370 nan 0.000 0.486 371 R N 2.025 122.595 120.500 0.116 0.000 2.686 371 R HA 0.491 4.831 4.340 0.000 0.000 0.283 371 R C -1.358 175.027 176.300 0.142 0.000 0.978 371 R CA -0.452 55.706 56.100 0.097 0.000 0.897 371 R CB 1.498 31.840 30.300 0.069 0.000 1.192 371 R HN 0.702 nan 8.270 nan 0.000 0.457 372 D N 1.135 121.603 120.400 0.113 0.000 2.808 372 D HA 0.110 4.750 4.640 0.000 0.000 0.249 372 D C 0.680 176.908 176.300 -0.119 0.000 1.151 372 D CA -0.335 53.753 54.000 0.146 0.000 1.089 372 D CB -0.052 40.879 40.800 0.218 0.000 1.295 372 D HN 0.491 nan 8.370 nan 0.000 0.631 373 D N -0.373 119.795 120.400 -0.387 0.000 2.078 373 D HA -0.263 4.377 4.640 0.000 0.000 0.193 373 D C 1.620 177.795 176.300 -0.209 0.000 0.990 373 D CA 1.899 55.610 54.000 -0.482 0.000 0.827 373 D CB -0.516 39.923 40.800 -0.602 0.000 0.975 373 D HN 0.688 nan 8.370 nan 0.000 0.451 374 Q N 0.957 120.687 119.800 -0.116 0.000 1.967 374 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 374 Q C 1.456 177.430 176.000 -0.042 0.000 0.985 374 Q CA 1.545 57.314 55.803 -0.057 0.000 0.839 374 Q CB -0.307 28.430 28.738 -0.001 0.000 0.906 374 Q HN 0.395 nan 8.270 nan 0.000 0.423 375 G N -0.644 108.145 108.800 -0.018 0.000 2.871 375 G HA2 0.464 4.424 3.960 0.000 0.000 0.282 375 G HA3 0.464 4.424 3.960 0.000 0.000 0.282 375 G C -1.386 173.518 174.900 0.006 0.000 1.212 375 G CA -0.338 44.754 45.100 -0.013 0.000 0.812 375 G HN 0.128 nan 8.290 nan 0.000 0.547 376 T N 0.466 115.024 114.554 0.007 0.000 2.856 376 T HA 0.633 4.983 4.350 0.000 0.000 0.283 376 T C -0.815 173.891 174.700 0.010 0.000 1.008 376 T CA -0.277 61.836 62.100 0.022 0.000 0.997 376 T CB 1.705 70.589 68.868 0.027 0.000 0.992 376 T HN 0.690 nan 8.240 nan 0.000 0.454 377 L N 3.424 124.661 121.223 0.023 0.000 2.385 377 L HA 0.697 5.037 4.340 0.000 0.000 0.273 377 L C -1.728 175.152 176.870 0.016 0.000 0.990 377 L CA -1.001 53.840 54.840 0.001 0.000 0.821 377 L CB 1.061 43.114 42.059 -0.011 0.000 1.279 377 L HN 0.580 nan 8.230 nan 0.000 0.412 378 L N 5.217 126.424 121.223 -0.026 0.000 2.307 378 L HA 0.589 4.930 4.340 0.000 0.000 0.284 378 L C -0.385 176.441 176.870 -0.074 0.000 1.023 378 L CA -0.413 54.402 54.840 -0.041 0.000 0.810 378 L CB 1.680 43.661 42.059 -0.131 0.000 1.231 378 L HN 0.727 nan 8.230 nan 0.000 0.423 379 Q N 2.980 122.746 119.800 -0.057 0.000 2.615 379 Q HA 0.861 5.202 4.340 0.000 0.000 0.298 379 Q C -1.411 174.508 176.000 -0.135 0.000 1.023 379 Q CA -1.008 54.719 55.803 -0.128 0.000 0.768 379 Q CB 3.164 31.826 28.738 -0.127 0.000 1.500 379 Q HN 0.454 nan 8.270 nan 0.000 0.441 380 I N -0.157 120.260 120.570 -0.254 0.000 2.800 380 I HA 0.538 4.708 4.170 0.000 0.000 0.294 380 I C -2.164 173.802 176.117 -0.251 0.000 1.538 380 I CA -0.404 60.818 61.300 -0.129 0.000 1.010 380 I CB 2.325 40.290 38.000 -0.058 0.000 1.381 380 I HN 0.694 nan 8.210 nan 0.000 0.462 381 F N 4.023 124.061 119.950 0.148 0.000 2.493 381 F HA 0.583 5.110 4.527 0.000 0.000 0.329 381 F C 0.270 176.159 175.800 0.148 0.000 1.126 381 F CA -0.541 57.545 58.000 0.143 0.000 0.937 381 F CB 2.220 41.254 39.000 0.056 0.000 1.146 381 F HN 0.468 nan 8.300 nan 0.000 0.442 382 T N 0.651 115.336 114.554 0.220 0.000 2.889 382 T HA 0.406 4.756 4.350 0.000 0.000 0.291 382 T C 0.061 174.755 174.700 -0.009 0.000 0.995 382 T CA -0.987 61.031 62.100 -0.136 0.000 1.092 382 T CB 0.850 69.489 68.868 -0.382 0.000 0.954 382 T HN 0.479 nan 8.240 nan 0.000 0.506 383 K N 2.705 123.061 120.400 -0.074 0.000 2.234 383 K HA 0.184 4.504 4.320 0.000 0.000 0.251 383 K C -2.316 174.308 176.600 0.039 0.000 1.011 383 K CA -1.298 54.960 56.287 -0.048 0.000 0.889 383 K CB -0.264 32.215 32.500 -0.034 0.000 1.011 383 K HN 0.439 nan 8.250 nan 0.000 0.505 384 P HA -0.143 nan 4.420 nan 0.000 0.263 384 P C 0.309 177.738 177.300 0.215 0.000 1.168 384 P CA 0.587 63.786 63.100 0.165 0.000 0.759 384 P CB 0.354 32.120 31.700 0.110 0.000 0.782 385 L N 1.903 123.308 121.223 0.302 0.000 2.005 385 L HA -0.010 4.330 4.340 0.000 0.000 0.207 385 L C 1.662 178.744 176.870 0.352 0.000 1.072 385 L CA 1.767 56.846 54.840 0.399 0.000 0.744 385 L CB -1.026 41.340 42.059 0.512 0.000 0.895 385 L HN 0.491 nan 8.230 nan 0.000 0.433 386 G N -1.447 107.545 108.800 0.321 0.000 2.857 386 G HA2 0.130 4.090 3.960 0.000 0.000 0.217 386 G HA3 0.130 4.090 3.960 0.000 0.000 0.217 386 G C -0.059 174.946 174.900 0.175 0.000 1.357 386 G CA -0.171 45.087 45.100 0.263 0.000 1.033 386 G HN -0.048 nan 8.290 nan 0.000 0.571 387 D N 0.027 120.515 120.400 0.146 0.000 2.144 387 D HA -0.025 4.616 4.640 0.000 0.000 0.200 387 D C 1.026 177.375 176.300 0.083 0.000 0.978 387 D CA 0.842 54.901 54.000 0.099 0.000 0.833 387 D CB 0.114 40.962 40.800 0.079 0.000 0.961 387 D HN 0.202 nan 8.370 nan 0.000 0.470 388 R N 1.296 121.846 120.500 0.083 0.000 2.404 388 R HA 0.249 4.589 4.340 0.000 0.000 0.291 388 R C -2.136 174.186 176.300 0.035 0.000 1.025 388 R CA -1.490 54.650 56.100 0.068 0.000 0.991 388 R CB 0.591 30.922 30.300 0.052 0.000 1.053 388 R HN -0.047 nan 8.270 nan 0.000 0.479 389 P HA -0.048 nan 4.420 nan 0.000 0.238 389 P C -0.238 177.046 177.300 -0.027 0.000 1.729 389 P CA 0.358 63.408 63.100 -0.084 0.000 1.055 389 P CB 0.244 31.796 31.700 -0.247 0.000 1.980 390 T N -0.469 114.134 114.554 0.083 0.000 2.964 390 T HA 0.188 4.538 4.350 0.000 0.000 0.161 390 T C 0.742 175.740 174.700 0.496 0.000 0.859 390 T CA -0.355 61.820 62.100 0.126 0.000 1.015 390 T CB -0.381 68.346 68.868 -0.236 0.000 2.138 390 T HN 0.142 nan 8.240 nan 0.000 0.367 391 I N 3.479 124.294 120.570 0.408 0.000 2.581 391 I HA 0.397 4.567 4.170 0.000 0.000 0.285 391 I C -0.837 175.564 176.117 0.473 0.000 1.129 391 I CA -0.785 60.762 61.300 0.413 0.000 1.397 391 I CB -0.113 38.088 38.000 0.335 0.000 1.399 391 I HN 0.493 nan 8.210 nan 0.000 0.537 392 F N 7.028 127.131 119.950 0.254 0.000 2.712 392 F HA 0.749 5.277 4.527 0.000 0.000 0.367 392 F C -0.834 175.091 175.800 0.209 0.000 1.132 392 F CA -1.355 56.758 58.000 0.189 0.000 1.066 392 F CB 0.465 39.548 39.000 0.139 0.000 1.416 392 F HN 0.101 nan 8.300 nan 0.000 0.515 393 I N 0.108 120.856 120.570 0.296 0.000 2.846 393 I HA 0.405 4.575 4.170 0.000 0.000 0.307 393 I C -1.050 175.167 176.117 0.168 0.000 1.053 393 I CA -0.778 60.602 61.300 0.134 0.000 1.050 393 I CB 2.290 40.258 38.000 -0.055 0.000 1.239 393 I HN 0.741 nan 8.210 nan 0.000 0.439 394 E N 4.833 125.049 120.200 0.026 0.000 2.272 394 E HA 0.447 4.798 4.350 0.000 0.000 0.269 394 E C -1.638 174.867 176.600 -0.159 0.000 0.877 394 E CA -0.684 55.585 56.400 -0.218 0.000 0.755 394 E CB 1.919 31.403 29.700 -0.360 0.000 1.192 394 E HN 0.297 nan 8.360 nan 0.000 0.422 395 I N 5.912 126.380 120.570 -0.169 0.000 2.355 395 I HA 0.340 4.510 4.170 0.000 0.000 0.288 395 I C -0.044 175.985 176.117 -0.147 0.000 0.999 395 I CA -0.711 60.526 61.300 -0.104 0.000 1.163 395 I CB 0.471 38.451 38.000 -0.034 0.000 1.316 395 I HN 0.481 nan 8.210 nan 0.000 0.454 396 I N 3.954 124.455 120.570 -0.116 0.000 2.785 396 I HA 0.739 4.909 4.170 0.000 0.000 0.302 396 I C -0.671 175.389 176.117 -0.095 0.000 1.069 396 I CA -0.757 60.480 61.300 -0.106 0.000 1.045 396 I CB 2.238 40.202 38.000 -0.061 0.000 1.236 396 I HN 0.610 nan 8.210 nan 0.000 0.429 397 Q N 3.728 123.464 119.800 -0.106 0.000 2.269 397 Q HA 0.562 4.902 4.340 0.000 0.000 0.263 397 Q C -1.614 174.336 176.000 -0.082 0.000 0.983 397 Q CA -0.607 55.135 55.803 -0.102 0.000 0.777 397 Q CB 1.627 30.273 28.738 -0.154 0.000 1.273 397 Q HN 0.767 nan 8.270 nan 0.000 0.440 398 R N 1.894 122.357 120.500 -0.061 0.000 2.312 398 R HA 0.615 4.955 4.340 0.000 0.000 0.311 398 R C -1.017 175.260 176.300 -0.039 0.000 1.004 398 R CA -0.691 55.378 56.100 -0.052 0.000 0.902 398 R CB 2.092 32.358 30.300 -0.056 0.000 1.073 398 R HN 0.458 nan 8.270 nan 0.000 0.457 399 V N 2.699 122.595 119.914 -0.030 0.000 2.628 399 V HA 0.853 4.973 4.120 0.000 0.000 0.306 399 V C 0.125 176.207 176.094 -0.020 0.000 1.045 399 V CA 0.588 62.876 62.300 -0.020 0.000 0.905 399 V CB 1.419 33.237 31.823 -0.008 0.000 0.997 399 V HN 1.009 nan 8.190 nan 0.000 0.436 400 G N 3.854 112.639 108.800 -0.026 0.000 2.409 400 G HA2 -0.037 3.924 3.960 0.000 0.000 0.421 400 G HA3 -0.037 3.924 3.960 0.000 0.000 0.421 400 G C 0.080 174.952 174.900 -0.047 0.000 1.259 400 G CA -0.135 44.946 45.100 -0.033 0.000 1.011 400 G HN 1.983 nan 8.290 nan 0.000 0.497 401 c N -2.191 116.377 118.600 -0.054 0.000 3.409 401 c HA -0.068 4.503 4.570 0.000 0.000 0.273 401 c C 0.901 174.910 174.090 -0.135 0.000 1.375 401 c CA 1.224 57.509 56.329 -0.073 0.000 2.175 401 c CB -2.323 40.166 42.510 -0.034 0.000 1.410 401 c HN 1.184 nan 8.230 nan 0.000 0.550 402 M N 1.280 120.793 119.600 -0.146 0.000 2.111 402 M HA 0.558 5.039 4.480 0.000 0.000 0.351 402 M C -0.036 176.098 176.300 -0.278 0.000 1.214 402 M CA 0.202 55.383 55.300 -0.198 0.000 1.120 402 M CB 0.284 32.813 32.600 -0.118 0.000 1.443 402 M HN 0.426 nan 8.290 nan 0.000 0.429 403 M N 3.726 123.004 119.600 -0.538 0.000 2.268 403 M HA 0.431 4.911 4.480 0.000 0.000 0.344 403 M C -0.480 175.572 176.300 -0.414 0.000 1.106 403 M CA -0.423 54.544 55.300 -0.554 0.000 1.010 403 M CB 1.719 33.838 32.600 -0.801 0.000 1.649 403 M HN 0.427 nan 8.290 nan 0.000 0.443 404 K N 2.287 122.599 120.400 -0.146 0.000 2.426 404 K HA 0.320 4.640 4.320 0.000 0.000 0.254 404 K C -1.643 174.977 176.600 0.033 0.000 0.936 404 K CA -0.624 55.649 56.287 -0.022 0.000 0.801 404 K CB 1.637 34.121 32.500 -0.027 0.000 1.139 404 K HN 0.611 nan 8.250 nan 0.000 0.424 405 D N 2.144 122.596 120.400 0.087 0.000 2.283 405 D HA -0.009 4.631 4.640 0.000 0.000 0.248 405 D C 0.882 177.207 176.300 0.043 0.000 1.072 405 D CA -0.193 53.851 54.000 0.073 0.000 0.929 405 D CB 1.243 42.098 40.800 0.092 0.000 1.182 405 D HN 0.609 nan 8.370 nan 0.000 0.433 406 E N 1.360 121.579 120.200 0.031 0.000 2.482 406 E HA -0.054 4.296 4.350 0.000 0.000 0.196 406 E C 0.178 176.790 176.600 0.020 0.000 1.047 406 E CA 0.610 57.022 56.400 0.020 0.000 0.869 406 E CB 0.165 29.874 29.700 0.015 0.000 0.836 406 E HN 0.364 nan 8.360 nan 0.000 0.520 407 E N 0.437 120.652 120.200 0.025 0.000 2.715 407 E HA 0.230 4.581 4.350 0.000 0.000 0.224 407 E C 0.332 176.947 176.600 0.024 0.000 0.962 407 E CA 0.287 56.699 56.400 0.020 0.000 1.145 407 E CB 1.525 31.235 29.700 0.016 0.000 1.083 407 E HN 0.283 nan 8.360 nan 0.000 0.506 408 G N 1.077 109.898 108.800 0.035 0.000 3.195 408 G HA2 0.454 4.414 3.960 0.000 0.000 0.217 408 G HA3 0.454 4.414 3.960 0.000 0.000 0.217 408 G C -0.434 174.496 174.900 0.050 0.000 1.166 408 G CA -0.538 44.585 45.100 0.040 0.000 0.812 408 G HN 0.014 nan 8.290 nan 0.000 0.617 409 K N -1.290 119.151 120.400 0.068 0.000 2.393 409 K HA 0.819 5.139 4.320 0.000 0.000 0.241 409 K C -0.473 176.199 176.600 0.119 0.000 1.055 409 K CA -0.568 55.764 56.287 0.075 0.000 0.951 409 K CB 1.747 34.285 32.500 0.065 0.000 1.285 409 K HN 0.604 nan 8.250 nan 0.000 0.500 410 A N 0.557 123.435 122.820 0.098 0.000 2.305 410 A HA 0.551 4.871 4.320 0.000 0.000 0.322 410 A C -1.153 176.520 177.584 0.148 0.000 1.187 410 A CA -0.621 51.465 52.037 0.081 0.000 0.825 410 A CB -0.070 18.940 19.000 0.017 0.000 1.164 410 A HN 0.765 nan 8.150 nan 0.000 0.498 411 Y N -0.283 120.018 120.300 0.002 0.000 2.876 411 Y HA 0.774 5.324 4.550 0.000 0.000 0.317 411 Y C -0.583 175.318 175.900 0.002 0.000 1.369 411 Y CA -1.093 57.009 58.100 0.003 0.000 1.101 411 Y CB 1.103 39.566 38.460 0.004 0.000 1.346 411 Y HN 0.603 nan 8.280 nan 0.000 0.505 412 Q N 1.268 121.179 119.800 0.185 0.000 2.323 412 Q HA 0.387 4.727 4.340 0.000 0.000 0.271 412 Q C -1.235 174.903 176.000 0.230 0.000 1.048 412 Q CA -0.941 54.892 55.803 0.050 0.000 0.792 412 Q CB 2.239 30.998 28.738 0.036 0.000 1.280 412 Q HN 0.868 nan 8.270 nan 0.000 0.441 413 S N 2.230 118.007 115.700 0.129 0.000 2.525 413 S HA 0.257 4.727 4.470 0.000 0.000 0.285 413 S C 0.361 175.051 174.600 0.150 0.000 1.283 413 S CA 0.198 58.522 58.200 0.206 0.000 1.072 413 S CB 0.106 63.382 63.200 0.126 0.000 0.867 413 S HN 0.713 nan 8.310 nan 0.000 0.492 414 G N 2.892 111.788 108.800 0.160 0.000 2.414 414 G HA2 0.413 4.374 3.960 0.000 0.000 0.236 414 G HA3 0.413 4.374 3.960 0.000 0.000 0.236 414 G C 1.098 176.053 174.900 0.092 0.000 1.293 414 G CA -0.061 45.094 45.100 0.092 0.000 0.869 414 G HN 1.911 nan 8.290 nan 0.000 0.556 415 G N -0.160 108.569 108.800 -0.119 0.000 2.198 415 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 415 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 415 G C 0.764 175.630 174.900 -0.058 0.000 1.025 415 G CA 0.392 45.304 45.100 -0.313 0.000 0.769 415 G HN 1.439 nan 8.290 nan 0.000 0.507 416 c N 0.490 119.074 118.600 -0.026 0.000 2.663 416 c HA 0.525 5.095 4.570 0.000 0.000 0.398 416 c C 1.982 176.047 174.090 -0.041 0.000 1.356 416 c CA 1.563 57.894 56.329 0.003 0.000 1.629 416 c CB -1.026 41.482 42.510 -0.003 0.000 2.402 416 c HN 2.163 nan 8.230 nan 0.000 0.598 417 G N 4.065 112.862 108.800 -0.004 0.000 2.231 417 G HA2 0.263 4.223 3.960 0.000 0.000 0.206 417 G HA3 0.263 4.223 3.960 0.000 0.000 0.206 417 G C 1.067 175.973 174.900 0.011 0.000 0.996 417 G CA 0.627 45.725 45.100 -0.004 0.000 0.645 417 G HN 2.508 nan 8.290 nan 0.000 0.498 418 G N -0.730 108.048 108.800 -0.036 0.000 2.512 418 G HA2 0.061 4.021 3.960 0.000 0.000 0.240 418 G HA3 0.061 4.021 3.960 0.000 0.000 0.240 418 G C 0.228 174.916 174.900 -0.353 0.000 1.246 418 G CA 0.387 45.498 45.100 0.019 0.000 0.919 418 G HN 1.114 nan 8.290 nan 0.000 0.577 419 F N 1.802 121.815 119.950 0.105 0.000 2.772 419 F HA 0.489 5.016 4.527 0.000 0.000 0.316 419 F C 1.715 177.640 175.800 0.209 0.000 1.114 419 F CA 0.866 58.932 58.000 0.110 0.000 1.191 419 F CB 1.144 40.178 39.000 0.057 0.000 1.065 419 F HN 1.834 nan 8.300 nan 0.000 0.534 420 G N 1.368 110.357 108.800 0.315 0.000 2.160 420 G HA2 -0.361 3.599 3.960 0.000 0.000 0.244 420 G HA3 -0.361 3.599 3.960 0.000 0.000 0.244 420 G C 1.136 176.276 174.900 0.400 0.000 1.022 420 G CA 0.565 45.852 45.100 0.311 0.000 0.741 420 G HN 0.421 nan 8.290 nan 0.000 0.508 421 K N 0.147 120.779 120.400 0.386 0.000 2.362 421 K HA 0.053 4.374 4.320 0.000 0.000 0.200 421 K C 2.461 179.275 176.600 0.357 0.000 1.046 421 K CA 1.536 58.044 56.287 0.369 0.000 0.952 421 K CB -0.485 32.117 32.500 0.170 0.000 0.753 421 K HN 0.447 nan 8.250 nan 0.000 0.466 422 G N 0.069 109.037 108.800 0.281 0.000 2.623 422 G HA2 -0.145 3.815 3.960 0.000 0.000 0.214 422 G HA3 -0.145 3.815 3.960 0.000 0.000 0.214 422 G C 0.866 175.910 174.900 0.240 0.000 1.138 422 G CA 0.134 45.359 45.100 0.207 0.000 0.794 422 G HN 0.378 nan 8.290 nan 0.000 0.535 423 N N -0.416 118.453 118.700 0.282 0.000 2.520 423 N HA 0.002 4.742 4.740 0.000 0.000 0.185 423 N C 1.439 177.031 175.510 0.136 0.000 1.068 423 N CA 0.178 53.356 53.050 0.213 0.000 0.911 423 N CB -0.097 38.478 38.487 0.147 0.000 0.961 423 N HN 0.263 nan 8.380 nan 0.000 0.446 424 F N 0.985 120.993 119.950 0.096 0.000 2.060 424 F HA -0.172 4.355 4.527 0.000 0.000 0.295 424 F C 2.880 178.719 175.800 0.065 0.000 1.120 424 F CA 1.217 59.257 58.000 0.066 0.000 1.205 424 F CB -0.843 38.182 39.000 0.043 0.000 0.986 424 F HN 0.040 nan 8.300 nan 0.000 0.470 425 S N -0.481 115.364 115.700 0.243 0.000 2.383 425 S HA -0.199 4.271 4.470 0.000 0.000 0.227 425 S C 1.897 176.540 174.600 0.072 0.000 1.026 425 S CA 1.247 59.506 58.200 0.097 0.000 0.981 425 S CB -0.565 62.631 63.200 -0.007 0.000 0.818 425 S HN 0.304 nan 8.310 nan 0.000 0.472 426 E N 1.494 121.767 120.200 0.122 0.000 2.209 426 E HA 0.022 4.372 4.350 0.000 0.000 0.196 426 E C 1.003 177.890 176.600 0.478 0.000 0.993 426 E CA 0.703 57.230 56.400 0.211 0.000 0.819 426 E CB -0.563 29.280 29.700 0.239 0.000 0.745 426 E HN 0.632 nan 8.360 nan 0.000 0.477 427 L N 1.628 123.051 121.223 0.334 0.000 2.922 427 L HA 0.070 4.410 4.340 0.000 0.000 0.244 427 L C 0.410 177.424 176.870 0.240 0.000 1.324 427 L CA -0.248 54.740 54.840 0.247 0.000 1.172 427 L CB -0.536 41.550 42.059 0.044 0.000 1.545 427 L HN 0.231 nan 8.230 nan 0.000 0.438 428 F N -1.786 118.175 119.950 0.019 0.000 2.765 428 F HA 0.160 4.687 4.527 0.000 0.000 0.302 428 F C 1.766 177.527 175.800 -0.065 0.000 1.111 428 F CA -0.497 57.491 58.000 -0.020 0.000 1.359 428 F CB -0.446 38.553 39.000 -0.002 0.000 1.097 428 F HN -0.093 nan 8.300 nan 0.000 0.577 429 K N 0.837 121.053 120.400 -0.308 0.000 2.209 429 K HA -0.066 4.254 4.320 0.000 0.000 0.204 429 K C 1.920 178.282 176.600 -0.396 0.000 1.048 429 K CA 1.116 57.128 56.287 -0.458 0.000 0.940 429 K CB -0.803 31.613 32.500 -0.140 0.000 0.729 429 K HN 0.362 nan 8.250 nan 0.000 0.451 430 S N 1.582 117.059 115.700 -0.371 0.000 2.338 430 S HA -0.104 4.366 4.470 0.000 0.000 0.218 430 S C 1.625 175.587 174.600 -1.065 0.000 1.032 430 S CA 0.624 58.419 58.200 -0.676 0.000 0.999 430 S CB -0.210 62.688 63.200 -0.503 0.000 0.905 430 S HN 0.212 nan 8.310 nan 0.000 0.439 431 I N 1.574 121.804 120.570 -0.566 0.000 3.607 431 I HA 0.101 4.271 4.170 0.000 0.000 0.303 431 I C 1.204 177.207 176.117 -0.190 0.000 1.261 431 I CA 0.507 61.667 61.300 -0.233 0.000 1.215 431 I CB -0.579 37.442 38.000 0.035 0.000 1.043 431 I HN 0.279 nan 8.210 nan 0.000 0.465 432 E N -0.942 119.058 120.200 -0.333 0.000 2.608 432 E HA -0.041 4.309 4.350 0.000 0.000 0.204 432 E C 1.623 178.092 176.600 -0.219 0.000 0.884 432 E CA -0.012 56.215 56.400 -0.289 0.000 1.533 432 E CB 0.042 29.426 29.700 -0.527 0.000 1.559 432 E HN 0.398 nan 8.360 nan 0.000 0.864 433 E N 0.252 120.284 120.200 -0.281 0.000 2.170 433 E HA -0.077 4.273 4.350 0.000 0.000 0.191 433 E C 1.354 177.949 176.600 -0.009 0.000 0.981 433 E CA 0.676 56.979 56.400 -0.162 0.000 0.830 433 E CB -0.053 29.528 29.700 -0.198 0.000 0.775 433 E HN 0.444 nan 8.360 nan 0.000 0.470 434 Y N 1.064 121.342 120.300 -0.036 0.000 2.114 434 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 434 Y C 2.654 178.542 175.900 -0.020 0.000 1.143 434 Y CA 1.187 59.274 58.100 -0.021 0.000 1.135 434 Y CB -0.168 38.283 38.460 -0.014 0.000 0.980 434 Y HN 0.157 nan 8.280 nan 0.000 0.499 435 E N 1.158 121.438 120.200 0.133 0.000 2.130 435 E HA -0.272 4.078 4.350 0.000 0.000 0.196 435 E C 2.019 178.642 176.600 0.039 0.000 0.998 435 E CA 1.412 57.850 56.400 0.064 0.000 0.806 435 E CB -0.018 29.696 29.700 0.023 0.000 0.738 435 E HN 0.356 nan 8.360 nan 0.000 0.459 436 K N 0.379 120.793 120.400 0.023 0.000 1.993 436 K HA -0.077 4.243 4.320 0.000 0.000 0.220 436 K C 1.098 177.717 176.600 0.032 0.000 1.028 436 K CA 1.417 57.711 56.287 0.013 0.000 0.994 436 K CB -0.674 31.822 32.500 -0.007 0.000 0.788 436 K HN 0.204 nan 8.250 nan 0.000 0.445 437 T N 0.000 114.579 114.554 0.042 0.000 3.816 437 T HA 0.000 4.350 4.350 0.000 0.000 0.228 437 T CA 0.000 62.128 62.100 0.046 0.000 1.349 437 T CB 0.000 68.903 68.868 0.058 0.000 0.612 437 T HN 0.000 nan 8.240 nan 0.000 0.658