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 2gih_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFIKPIYQDI NSILIGQKVK RPKSGTLSGH AAGEPFEKLV YKFLKENLSD DATA SEQUENCE LTFKQYEYLN DLFMKNPAII GHEARYKLFN SPTLLFLLSR GKAATENWSI DATA SEQUENCE ENLFEEKQND TADILLVKDQ FYELLDVKTR NISKSAFAPN IISAYKLAQT DATA SEQUENCE CAKMIDNKEF DLFDINYLEV DWELNGEDLV CVSTSFAELF KSEPSELYIN DATA SEQUENCE WAAAMQIQFH VRDLDQGFNG TREEWAKSYL KHFVTQAEQR AISMIDKFVK DATA SEQUENCE PFKKYIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.455 174.600 -0.242 0.000 1.055 2 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 2 S CB 0.000 63.252 63.200 0.087 0.000 0.593 3 F N 3.071 123.120 119.950 0.165 0.000 2.619 3 F HA 0.341 4.874 4.527 0.009 0.000 0.293 3 F C 1.938 177.765 175.800 0.045 0.000 1.119 3 F CA -0.113 57.946 58.000 0.098 0.000 1.445 3 F CB -0.011 39.051 39.000 0.105 0.000 1.119 3 F HN 0.507 nan 8.300 nan 0.000 0.573 4 I N 0.486 121.158 120.570 0.171 0.000 2.162 4 I HA -0.228 3.948 4.170 0.010 0.000 0.238 4 I C 2.427 178.416 176.117 -0.214 0.000 1.076 4 I CA 1.256 62.565 61.300 0.015 0.000 1.353 4 I CB -1.139 36.876 38.000 0.024 0.000 1.063 4 I HN 0.094 nan 8.210 nan 0.000 0.408 5 K N 1.122 121.227 120.400 -0.491 0.000 2.107 5 K HA -0.204 4.122 4.320 0.010 0.000 0.211 5 K C -0.531 175.990 176.600 -0.132 0.000 1.049 5 K CA 2.099 58.102 56.287 -0.473 0.000 0.927 5 K CB -0.962 31.330 32.500 -0.346 0.000 0.714 5 K HN 0.165 nan 8.250 nan 0.000 0.452 6 P HA -0.152 nan 4.420 nan 0.000 0.218 6 P C 0.746 178.067 177.300 0.036 0.000 1.146 6 P CA 1.352 64.456 63.100 0.007 0.000 0.813 6 P CB -0.082 31.639 31.700 0.034 0.000 0.778 7 I N -7.405 113.198 120.570 0.055 0.000 3.658 7 I HA 0.284 4.460 4.170 0.010 0.000 0.328 7 I C 1.276 177.438 176.117 0.076 0.000 1.567 7 I CA -0.556 60.798 61.300 0.090 0.000 1.078 7 I CB -0.251 37.846 38.000 0.163 0.000 1.267 7 I HN -0.234 nan 8.210 nan 0.000 0.495 8 Y N 2.563 122.797 120.300 -0.111 0.000 2.200 8 Y HA -0.211 4.346 4.550 0.010 0.000 0.290 8 Y C 2.706 178.551 175.900 -0.091 0.000 1.137 8 Y CA 2.697 60.705 58.100 -0.154 0.000 1.163 8 Y CB -0.562 37.736 38.460 -0.269 0.000 0.988 8 Y HN 0.453 nan 8.280 nan 0.000 0.518 9 Q N 0.407 120.102 119.800 -0.176 0.000 2.181 9 Q HA -0.211 4.134 4.340 0.010 0.000 0.205 9 Q C 1.663 177.533 176.000 -0.217 0.000 0.980 9 Q CA 2.156 57.823 55.803 -0.227 0.000 0.862 9 Q CB -1.137 27.556 28.738 -0.074 0.000 0.905 9 Q HN 0.698 nan 8.270 nan 0.000 0.429 10 D N 0.126 120.449 120.400 -0.129 0.000 2.103 10 D HA -0.026 4.620 4.640 0.010 0.000 0.199 10 D C 1.817 177.965 176.300 -0.254 0.000 0.978 10 D CA 1.193 55.143 54.000 -0.083 0.000 0.829 10 D CB -0.150 40.707 40.800 0.096 0.000 0.981 10 D HN 0.593 nan 8.370 nan 0.000 0.464 11 I N 1.014 121.355 120.570 -0.382 0.000 2.226 11 I HA -0.251 3.924 4.170 0.010 0.000 0.245 11 I C 2.291 178.148 176.117 -0.434 0.000 1.100 11 I CA 0.916 61.851 61.300 -0.609 0.000 1.374 11 I CB -0.400 37.355 38.000 -0.408 0.000 1.057 11 I HN 0.080 nan 8.210 nan 0.000 0.413 12 N N 1.033 119.446 118.700 -0.479 0.000 2.106 12 N HA -0.160 4.586 4.740 0.010 0.000 0.188 12 N C 1.724 177.080 175.510 -0.256 0.000 1.029 12 N CA 1.755 54.554 53.050 -0.418 0.000 0.848 12 N CB -0.015 38.094 38.487 -0.629 0.000 1.007 12 N HN 0.158 nan 8.380 nan 0.000 0.423 13 S N 0.106 115.670 115.700 -0.227 0.000 2.595 13 S HA 0.105 4.581 4.470 0.010 0.000 0.235 13 S C 1.244 175.782 174.600 -0.104 0.000 0.974 13 S CA 0.165 58.284 58.200 -0.135 0.000 0.942 13 S CB 0.099 63.239 63.200 -0.101 0.000 0.766 13 S HN 0.385 nan 8.310 nan 0.000 0.536 14 I N -0.347 120.137 120.570 -0.144 0.000 4.240 14 I HA 0.283 4.459 4.170 0.010 0.000 0.331 14 I C 1.066 177.130 176.117 -0.087 0.000 1.381 14 I CA 0.432 61.671 61.300 -0.102 0.000 1.136 14 I CB -0.186 37.740 38.000 -0.124 0.000 1.137 14 I HN 0.254 nan 8.210 nan 0.000 0.411 15 L N 0.164 121.320 121.223 -0.112 0.000 2.467 15 L HA 0.257 4.603 4.340 0.010 0.000 0.213 15 L C 0.752 177.600 176.870 -0.037 0.000 1.053 15 L CA 0.181 54.982 54.840 -0.065 0.000 0.847 15 L CB 0.564 42.554 42.059 -0.115 0.000 1.075 15 L HN -0.068 nan 8.230 nan 0.000 0.479 16 I N 1.318 121.853 120.570 -0.058 0.000 2.741 16 I HA 0.028 4.203 4.170 0.010 0.000 0.288 16 I C 1.548 177.667 176.117 0.004 0.000 1.192 16 I CA 1.333 62.612 61.300 -0.034 0.000 1.426 16 I CB -0.476 37.498 38.000 -0.044 0.000 1.367 16 I HN 0.465 nan 8.210 nan 0.000 0.563 17 G N 5.067 113.883 108.800 0.027 0.000 2.284 17 G HA2 -0.307 3.659 3.960 0.010 0.000 0.247 17 G HA3 -0.307 3.659 3.960 0.010 0.000 0.247 17 G C 0.478 175.431 174.900 0.088 0.000 1.012 17 G CA 0.368 45.499 45.100 0.051 0.000 0.618 17 G HN 0.654 nan 8.290 nan 0.000 0.521 18 Q N 1.934 121.798 119.800 0.107 0.000 2.315 18 Q HA 0.432 4.778 4.340 0.010 0.000 0.289 18 Q C 0.499 176.648 176.000 0.248 0.000 1.044 18 Q CA 0.790 56.688 55.803 0.157 0.000 0.920 18 Q CB 0.302 29.151 28.738 0.185 0.000 1.214 18 Q HN 0.706 nan 8.270 nan 0.000 0.392 19 K N 2.533 123.021 120.400 0.147 0.000 2.324 19 K HA 0.686 5.012 4.320 0.010 0.000 0.253 19 K C -0.992 175.567 176.600 -0.068 0.000 0.932 19 K CA -0.984 55.363 56.287 0.100 0.000 0.799 19 K CB 1.494 34.035 32.500 0.069 0.000 1.154 19 K HN 0.397 nan 8.250 nan 0.000 0.425 20 V N -1.466 118.297 119.914 -0.251 0.000 3.001 20 V HA 0.503 4.628 4.120 0.010 0.000 0.314 20 V C -0.471 175.443 176.094 -0.301 0.000 1.099 20 V CA -1.384 60.691 62.300 -0.375 0.000 0.989 20 V CB 1.581 32.966 31.823 -0.729 0.000 1.040 20 V HN 0.644 nan 8.190 nan 0.000 0.434 21 K N 1.669 121.924 120.400 -0.241 0.000 2.440 21 K HA 0.164 4.490 4.320 0.010 0.000 0.270 21 K C 0.134 176.602 176.600 -0.220 0.000 0.980 21 K CA 0.169 56.347 56.287 -0.183 0.000 0.953 21 K CB 0.402 32.817 32.500 -0.142 0.000 0.925 21 K HN 0.886 nan 8.250 nan 0.000 0.497 22 R N 2.624 123.031 120.500 -0.156 0.000 2.539 22 R HA 0.138 4.483 4.340 0.010 0.000 0.275 22 R C -1.917 174.300 176.300 -0.138 0.000 1.077 22 R CA -1.287 54.722 56.100 -0.152 0.000 1.097 22 R CB 0.256 30.509 30.300 -0.078 0.000 1.018 22 R HN 0.362 nan 8.270 nan 0.000 0.483 23 P HA -0.039 nan 4.420 nan 0.000 0.261 23 P C -0.107 177.154 177.300 -0.066 0.000 1.183 23 P CA 0.456 63.492 63.100 -0.106 0.000 0.761 23 P CB 0.714 32.362 31.700 -0.087 0.000 0.785 24 K N 2.255 122.618 120.400 -0.061 0.000 2.211 24 K HA -0.128 4.198 4.320 0.010 0.000 0.204 24 K C 1.886 178.470 176.600 -0.026 0.000 1.047 24 K CA 2.068 58.330 56.287 -0.041 0.000 0.935 24 K CB -1.367 31.110 32.500 -0.039 0.000 0.728 24 K HN 0.517 nan 8.250 nan 0.000 0.452 25 S N -0.853 114.833 115.700 -0.024 0.000 2.595 25 S HA 0.259 4.735 4.470 0.010 0.000 0.235 25 S C 1.973 176.571 174.600 -0.002 0.000 0.974 25 S CA 0.609 58.804 58.200 -0.009 0.000 0.942 25 S CB -0.349 62.848 63.200 -0.004 0.000 0.766 25 S HN 1.178 nan 8.310 nan 0.000 0.536 26 G N 1.467 110.263 108.800 -0.006 0.000 2.435 26 G HA2 -0.396 3.569 3.960 0.010 0.000 0.245 26 G HA3 -0.396 3.569 3.960 0.010 0.000 0.245 26 G C 0.694 175.604 174.900 0.015 0.000 1.073 26 G CA 0.939 46.041 45.100 0.003 0.000 0.638 26 G HN 0.762 nan 8.290 nan 0.000 0.521 27 T N -1.941 112.625 114.554 0.020 0.000 2.885 27 T HA 0.573 4.928 4.350 0.010 0.000 0.356 27 T C 0.967 175.699 174.700 0.054 0.000 1.137 27 T CA 1.192 63.316 62.100 0.040 0.000 1.014 27 T CB 1.072 69.966 68.868 0.043 0.000 1.410 27 T HN 1.171 nan 8.240 nan 0.000 0.532 28 L N -0.305 120.973 121.223 0.091 0.000 4.228 28 L HA 0.336 4.681 4.340 0.010 0.000 0.415 28 L C 0.029 177.034 176.870 0.224 0.000 1.154 28 L CA 0.115 55.049 54.840 0.158 0.000 1.451 28 L CB 0.281 42.451 42.059 0.184 0.000 1.562 28 L HN 0.983 nan 8.230 nan 0.000 0.617 29 S N -1.125 114.667 115.700 0.154 0.000 2.621 29 S HA 0.954 5.429 4.470 0.010 0.000 0.302 29 S C 0.320 175.002 174.600 0.137 0.000 1.093 29 S CA -0.120 58.172 58.200 0.154 0.000 1.017 29 S CB 2.060 65.325 63.200 0.109 0.000 1.077 29 S HN 1.136 nan 8.310 nan 0.000 0.517 30 G N 1.131 110.019 108.800 0.146 0.000 2.685 30 G HA2 -0.178 3.787 3.960 0.010 0.000 0.387 30 G HA3 -0.178 3.787 3.960 0.010 0.000 0.387 30 G C 0.063 175.074 174.900 0.184 0.000 1.324 30 G CA 0.459 45.643 45.100 0.140 0.000 0.878 30 G HN 1.396 nan 8.290 nan 0.000 0.527 31 H N 0.442 119.559 119.070 0.078 0.000 2.456 31 H HA 0.234 4.796 4.556 0.010 0.000 0.296 31 H C 2.768 178.140 175.328 0.073 0.000 1.079 31 H CA 2.968 59.065 56.048 0.081 0.000 1.322 31 H CB -0.352 29.439 29.762 0.047 0.000 1.388 31 H HN 1.054 nan 8.280 nan 0.000 0.538 32 A N 1.309 124.127 122.820 -0.003 0.000 1.865 32 A HA 0.046 4.372 4.320 0.010 0.000 0.217 32 A C 1.697 179.207 177.584 -0.123 0.000 1.191 32 A CA 1.042 53.032 52.037 -0.080 0.000 0.623 32 A CB -1.292 17.703 19.000 -0.007 0.000 0.826 32 A HN 0.601 nan 8.150 nan 0.000 0.444 33 A N -1.415 121.379 122.820 -0.043 0.000 2.491 33 A HA 0.461 4.787 4.320 0.010 0.000 0.261 33 A C 1.504 178.954 177.584 -0.223 0.000 1.101 33 A CA 0.603 52.559 52.037 -0.136 0.000 0.772 33 A CB -0.821 18.215 19.000 0.059 0.000 1.043 33 A HN 2.193 nan 8.150 nan 0.000 0.501 34 G N 1.754 110.239 108.800 -0.525 0.000 2.195 34 G HA2 -0.282 3.684 3.960 0.010 0.000 0.246 34 G HA3 -0.282 3.684 3.960 0.010 0.000 0.246 34 G C 0.886 175.696 174.900 -0.150 0.000 0.984 34 G CA 0.754 45.583 45.100 -0.451 0.000 0.633 34 G HN 0.848 nan 8.290 nan 0.000 0.525 35 E N 1.041 121.105 120.200 -0.227 0.000 2.118 35 E HA -0.088 4.268 4.350 0.010 0.000 0.195 35 E C 0.361 176.883 176.600 -0.129 0.000 0.992 35 E CA 1.331 57.599 56.400 -0.219 0.000 0.804 35 E CB -0.257 29.252 29.700 -0.319 0.000 0.741 35 E HN 0.502 nan 8.360 nan 0.000 0.458 36 P HA -0.182 nan 4.420 nan 0.000 0.218 36 P C 0.984 178.207 177.300 -0.129 0.000 1.148 36 P CA 1.242 64.221 63.100 -0.203 0.000 0.822 36 P CB -0.286 31.218 31.700 -0.327 0.000 0.784 37 F N 0.930 120.833 119.950 -0.078 0.000 2.161 37 F HA -0.165 4.368 4.527 0.010 0.000 0.300 37 F C 2.530 178.357 175.800 0.044 0.000 1.089 37 F CA 1.176 59.167 58.000 -0.015 0.000 1.282 37 F CB -0.554 38.442 39.000 -0.005 0.000 1.010 37 F HN -0.026 nan 8.300 nan 0.000 0.485 38 E N -0.036 120.302 120.200 0.230 0.000 2.106 38 E HA -0.176 4.180 4.350 0.010 0.000 0.192 38 E C 2.055 178.769 176.600 0.190 0.000 0.984 38 E CA 0.730 57.250 56.400 0.200 0.000 0.806 38 E CB -0.034 29.763 29.700 0.162 0.000 0.750 38 E HN 0.211 nan 8.360 nan 0.000 0.458 39 K N 0.599 121.080 120.400 0.134 0.000 2.217 39 K HA -0.093 4.232 4.320 0.010 0.000 0.202 39 K C 2.074 178.794 176.600 0.199 0.000 1.051 39 K CA 0.398 56.776 56.287 0.151 0.000 0.952 39 K CB -0.246 32.299 32.500 0.076 0.000 0.736 39 K HN 0.105 nan 8.250 nan 0.000 0.453 40 L N 0.836 122.161 121.223 0.169 0.000 2.027 40 L HA -0.102 4.244 4.340 0.010 0.000 0.206 40 L C 2.095 179.098 176.870 0.222 0.000 1.074 40 L CA 1.340 56.285 54.840 0.174 0.000 0.745 40 L CB -0.551 41.609 42.059 0.168 0.000 0.898 40 L HN -0.177 nan 8.230 nan 0.000 0.433 41 V N -1.018 119.036 119.914 0.233 0.000 2.295 41 V HA -0.348 3.778 4.120 0.010 0.000 0.246 41 V C 2.312 178.586 176.094 0.300 0.000 1.049 41 V CA 2.151 64.595 62.300 0.240 0.000 1.024 41 V CB -0.987 30.971 31.823 0.225 0.000 0.648 41 V HN 0.605 nan 8.190 nan 0.000 0.447 42 Y N 1.076 121.474 120.300 0.165 0.000 2.181 42 Y HA -0.242 4.313 4.550 0.009 0.000 0.288 42 Y C 2.557 178.524 175.900 0.113 0.000 1.146 42 Y CA 1.922 60.101 58.100 0.131 0.000 1.164 42 Y CB -0.119 38.404 38.460 0.106 0.000 0.982 42 Y HN 0.124 nan 8.280 nan 0.000 0.515 43 K N -0.675 119.813 120.400 0.147 0.000 2.147 43 K HA -0.188 4.138 4.320 0.010 0.000 0.205 43 K C 1.934 178.535 176.600 0.002 0.000 1.049 43 K CA 1.498 57.799 56.287 0.024 0.000 0.936 43 K CB -0.424 32.144 32.500 0.113 0.000 0.722 43 K HN 0.382 nan 8.250 nan 0.000 0.446 44 F N 1.410 121.337 119.950 -0.037 0.000 2.113 44 F HA -0.179 4.354 4.527 0.009 0.000 0.297 44 F C 1.744 177.495 175.800 -0.083 0.000 1.103 44 F CA 0.944 58.923 58.000 -0.036 0.000 1.248 44 F CB -0.037 38.969 39.000 0.011 0.000 0.999 44 F HN -0.141 nan 8.300 nan 0.000 0.475 45 L N 0.831 122.068 121.223 0.022 0.000 2.046 45 L HA -0.195 4.151 4.340 0.010 0.000 0.208 45 L C 2.321 179.002 176.870 -0.314 0.000 1.077 45 L CA 1.650 56.417 54.840 -0.122 0.000 0.747 45 L CB -1.421 40.615 42.059 -0.038 0.000 0.896 45 L HN 0.126 nan 8.230 nan 0.000 0.432 46 K N -0.094 120.055 120.400 -0.419 0.000 2.283 46 K HA -0.126 4.200 4.320 0.010 0.000 0.202 46 K C 1.853 178.268 176.600 -0.308 0.000 1.048 46 K CA 0.782 56.815 56.287 -0.424 0.000 0.948 46 K CB 0.041 32.245 32.500 -0.493 0.000 0.742 46 K HN 0.475 nan 8.250 nan 0.000 0.458 47 E N -0.100 119.917 120.200 -0.306 0.000 2.385 47 E HA -0.017 4.338 4.350 0.010 0.000 0.194 47 E C 0.698 177.096 176.600 -0.336 0.000 1.013 47 E CA 0.474 56.706 56.400 -0.280 0.000 0.866 47 E CB 0.190 29.743 29.700 -0.247 0.000 0.832 47 E HN 0.303 nan 8.360 nan 0.000 0.500 48 N N -0.856 117.582 118.700 -0.438 0.000 2.166 48 N HA 0.199 4.945 4.740 0.010 0.000 0.213 48 N C -0.068 175.281 175.510 -0.268 0.000 1.222 48 N CA 0.125 52.935 53.050 -0.400 0.000 0.900 48 N CB 1.187 39.290 38.487 -0.640 0.000 1.055 48 N HN -0.083 nan 8.380 nan 0.000 0.515 49 L N -0.149 120.919 121.223 -0.257 0.000 3.165 49 L HA 0.395 4.741 4.340 0.010 0.000 0.327 49 L C 1.502 178.220 176.870 -0.252 0.000 1.294 49 L CA -0.003 54.710 54.840 -0.212 0.000 0.838 49 L CB 0.412 42.372 42.059 -0.166 0.000 1.274 49 L HN 0.123 nan 8.230 nan 0.000 0.590 50 S N 0.139 115.690 115.700 -0.248 0.000 2.400 50 S HA -0.252 4.223 4.470 0.010 0.000 0.234 50 S C 1.491 175.919 174.600 -0.288 0.000 1.049 50 S CA 2.238 60.281 58.200 -0.263 0.000 1.039 50 S CB -0.116 62.962 63.200 -0.204 0.000 0.856 50 S HN 0.419 nan 8.310 nan 0.000 0.465 51 D N -0.364 119.894 120.400 -0.236 0.000 2.340 51 D HA 0.236 4.882 4.640 0.010 0.000 0.220 51 D C 0.884 177.046 176.300 -0.230 0.000 1.039 51 D CA 0.230 54.106 54.000 -0.207 0.000 0.866 51 D CB 0.448 41.173 40.800 -0.126 0.000 0.913 51 D HN 0.422 nan 8.370 nan 0.000 0.523 52 L N -0.469 120.572 121.223 -0.304 0.000 2.717 52 L HA 0.154 4.500 4.340 0.010 0.000 0.239 52 L C 0.652 177.353 176.870 -0.282 0.000 1.086 52 L CA 0.489 55.158 54.840 -0.285 0.000 0.897 52 L CB 0.017 41.814 42.059 -0.436 0.000 1.214 52 L HN -0.275 nan 8.230 nan 0.000 0.508 53 T N 1.084 115.382 114.554 -0.425 0.000 2.780 53 T HA 0.545 4.901 4.350 0.010 0.000 0.294 53 T C -0.705 173.665 174.700 -0.549 0.000 0.949 53 T CA 0.218 62.112 62.100 -0.343 0.000 1.074 53 T CB 0.367 69.047 68.868 -0.313 0.000 0.910 53 T HN -0.209 nan 8.240 nan 0.000 0.501 54 F N 1.211 121.198 119.950 0.063 0.000 2.613 54 F HA 0.479 5.012 4.527 0.011 0.000 0.310 54 F C 0.255 176.125 175.800 0.117 0.000 1.085 54 F CA -1.388 56.669 58.000 0.095 0.000 0.945 54 F CB 1.636 40.709 39.000 0.121 0.000 1.298 54 F HN 0.110 nan 8.300 nan 0.000 0.455 55 K N 0.947 121.482 120.400 0.224 0.000 2.087 55 K HA 0.210 4.535 4.320 0.010 0.000 0.255 55 K C 0.798 177.450 176.600 0.086 0.000 0.988 55 K CA -0.434 55.900 56.287 0.077 0.000 0.915 55 K CB 1.454 33.862 32.500 -0.154 0.000 1.043 55 K HN 0.813 nan 8.250 nan 0.000 0.457 56 Q N 1.141 121.016 119.800 0.126 0.000 2.077 56 Q HA -0.256 4.090 4.340 0.010 0.000 0.206 56 Q C 1.802 177.890 176.000 0.148 0.000 0.989 56 Q CA 2.244 58.119 55.803 0.120 0.000 0.853 56 Q CB -0.212 28.570 28.738 0.075 0.000 0.907 56 Q HN 0.663 nan 8.270 nan 0.000 0.418 57 Y N -0.474 119.882 120.300 0.094 0.000 2.274 57 Y HA -0.052 4.503 4.550 0.009 0.000 0.290 57 Y C 1.507 177.527 175.900 0.199 0.000 1.145 57 Y CA 1.305 59.485 58.100 0.133 0.000 1.203 57 Y CB -0.573 37.980 38.460 0.155 0.000 0.984 57 Y HN 0.129 nan 8.280 nan 0.000 0.533 58 E N -0.371 119.612 120.200 -0.362 0.000 2.072 58 E HA -0.208 4.148 4.350 0.010 0.000 0.191 58 E C 1.835 178.440 176.600 0.007 0.000 0.985 58 E CA 1.301 57.614 56.400 -0.146 0.000 0.801 58 E CB -0.498 29.154 29.700 -0.079 0.000 0.750 58 E HN 0.610 nan 8.360 nan 0.000 0.452 59 Y N 1.678 121.880 120.300 -0.163 0.000 2.165 59 Y HA -0.215 4.340 4.550 0.008 0.000 0.286 59 Y C 1.941 177.563 175.900 -0.464 0.000 1.155 59 Y CA 1.413 59.170 58.100 -0.571 0.000 1.164 59 Y CB -0.204 37.969 38.460 -0.479 0.000 0.978 59 Y HN -0.059 nan 8.280 nan 0.000 0.513 60 L N -0.063 120.972 121.223 -0.313 0.000 2.093 60 L HA -0.239 4.107 4.340 0.010 0.000 0.208 60 L C 2.189 178.697 176.870 -0.603 0.000 1.085 60 L CA 1.236 55.764 54.840 -0.520 0.000 0.755 60 L CB -0.651 41.337 42.059 -0.118 0.000 0.904 60 L HN 0.249 nan 8.230 nan 0.000 0.435 61 N N 0.145 118.760 118.700 -0.143 0.000 2.120 61 N HA -0.219 4.527 4.740 0.010 0.000 0.188 61 N C 1.538 176.975 175.510 -0.121 0.000 1.024 61 N CA 1.731 54.800 53.050 0.032 0.000 0.852 61 N CB -0.299 38.362 38.487 0.290 0.000 1.003 61 N HN 0.373 nan 8.380 nan 0.000 0.424 62 D N 0.256 120.518 120.400 -0.230 0.000 2.097 62 D HA -0.115 4.531 4.640 0.010 0.000 0.195 62 D C 2.013 178.065 176.300 -0.412 0.000 0.989 62 D CA 0.486 54.343 54.000 -0.239 0.000 0.827 62 D CB -0.097 40.559 40.800 -0.240 0.000 0.966 62 D HN 0.042 nan 8.370 nan 0.000 0.456 63 L N -0.424 120.341 121.223 -0.763 0.000 2.012 63 L HA -0.114 4.231 4.340 0.010 0.000 0.210 63 L C 1.753 178.331 176.870 -0.487 0.000 1.073 63 L CA 1.699 56.069 54.840 -0.784 0.000 0.748 63 L CB -0.762 40.580 42.059 -1.195 0.000 0.891 63 L HN 0.080 nan 8.230 nan 0.000 0.431 64 F N -1.337 118.243 119.950 -0.617 0.000 2.367 64 F HA 0.007 4.538 4.527 0.008 0.000 0.298 64 F C 2.381 177.968 175.800 -0.355 0.000 1.094 64 F CA 0.663 58.241 58.000 -0.703 0.000 1.409 64 F CB -0.993 37.074 39.000 -1.556 0.000 1.064 64 F HN 0.072 nan 8.300 nan 0.000 0.528 65 M N -0.262 119.344 119.600 0.010 0.000 2.229 65 M HA -0.181 4.305 4.480 0.010 0.000 0.264 65 M C 1.944 178.302 176.300 0.098 0.000 1.063 65 M CA 1.482 56.924 55.300 0.236 0.000 1.114 65 M CB -0.311 32.423 32.600 0.224 0.000 1.387 65 M HN 0.015 nan 8.290 nan 0.000 0.420 66 K N 0.138 120.538 120.400 -0.000 0.000 2.288 66 K HA -0.055 4.271 4.320 0.010 0.000 0.201 66 K C -0.061 176.540 176.600 0.001 0.000 1.048 66 K CA 0.737 57.016 56.287 -0.012 0.000 0.956 66 K CB -0.037 32.426 32.500 -0.062 0.000 0.746 66 K HN 0.279 nan 8.250 nan 0.000 0.461 67 N N 0.867 119.571 118.700 0.007 0.000 2.914 67 N HA 0.075 4.820 4.740 0.010 0.000 0.304 67 N C -2.191 173.342 175.510 0.038 0.000 1.727 67 N CA -1.206 51.851 53.050 0.013 0.000 0.986 67 N CB 1.050 39.536 38.487 -0.002 0.000 1.297 67 N HN 0.005 nan 8.380 nan 0.000 0.490 68 P HA -0.161 nan 4.420 nan 0.000 0.226 68 P C 0.645 177.975 177.300 0.048 0.000 1.146 68 P CA 0.845 63.997 63.100 0.086 0.000 0.773 68 P CB 0.394 32.140 31.700 0.077 0.000 0.772 69 A N -0.724 122.110 122.820 0.023 0.000 2.238 69 A HA 0.133 4.458 4.320 0.010 0.000 0.210 69 A C 1.152 178.731 177.584 -0.008 0.000 1.179 69 A CA 0.143 52.184 52.037 0.007 0.000 0.827 69 A CB -0.293 18.709 19.000 0.003 0.000 0.856 69 A HN 0.032 nan 8.150 nan 0.000 0.488 70 I N 2.632 123.193 120.570 -0.015 0.000 2.301 70 I HA 0.290 4.466 4.170 0.010 0.000 0.292 70 I C -0.114 175.956 176.117 -0.079 0.000 1.046 70 I CA -0.331 60.941 61.300 -0.047 0.000 1.282 70 I CB -0.045 37.924 38.000 -0.052 0.000 1.409 70 I HN 0.329 nan 8.210 nan 0.000 0.484 71 I N 2.509 123.032 120.570 -0.079 0.000 2.740 71 I HA 0.971 5.146 4.170 0.010 0.000 0.303 71 I C 0.248 176.293 176.117 -0.120 0.000 1.044 71 I CA -0.845 60.403 61.300 -0.087 0.000 1.064 71 I CB 2.215 40.188 38.000 -0.044 0.000 1.249 71 I HN 0.650 nan 8.210 nan 0.000 0.433 72 G N 3.516 112.241 108.800 -0.126 0.000 3.039 72 G HA2 -0.160 3.806 3.960 0.010 0.000 0.686 72 G HA3 -0.160 3.806 3.960 0.010 0.000 0.686 72 G C 0.366 175.105 174.900 -0.268 0.000 1.066 72 G CA 0.029 45.039 45.100 -0.149 0.000 0.774 72 G HN 1.339 nan 8.290 nan 0.000 0.591 73 H N 1.377 120.280 119.070 -0.279 0.000 2.390 73 H HA -0.154 4.408 4.556 0.009 0.000 0.298 73 H C 1.917 176.944 175.328 -0.501 0.000 1.106 73 H CA 2.210 57.933 56.048 -0.542 0.000 1.297 73 H CB -0.172 29.232 29.762 -0.597 0.000 1.375 73 H HN 0.702 nan 8.280 nan 0.000 0.509 74 E N 1.846 121.552 120.200 -0.824 0.000 2.049 74 E HA -0.118 4.238 4.350 0.010 0.000 0.198 74 E C 2.689 179.222 176.600 -0.112 0.000 1.007 74 E CA 1.690 57.882 56.400 -0.347 0.000 0.809 74 E CB -0.438 29.051 29.700 -0.351 0.000 0.749 74 E HN 0.613 nan 8.360 nan 0.000 0.450 75 A N 0.920 123.649 122.820 -0.151 0.000 1.897 75 A HA -0.109 4.217 4.320 0.010 0.000 0.215 75 A C 2.102 179.670 177.584 -0.026 0.000 1.181 75 A CA 1.350 53.350 52.037 -0.061 0.000 0.620 75 A CB -0.376 18.576 19.000 -0.079 0.000 0.821 75 A HN 0.061 nan 8.150 nan 0.000 0.443 76 R N -1.754 118.665 120.500 -0.135 0.000 2.159 76 R HA -0.146 4.200 4.340 0.010 0.000 0.237 76 R C 1.525 177.971 176.300 0.244 0.000 1.131 76 R CA 1.428 57.432 56.100 -0.160 0.000 0.982 76 R CB -0.343 29.600 30.300 -0.595 0.000 0.868 76 R HN 0.625 nan 8.270 nan 0.000 0.453 77 Y N 0.584 121.016 120.300 0.221 0.000 2.516 77 Y HA -0.009 4.547 4.550 0.010 0.000 0.291 77 Y C 1.730 177.860 175.900 0.385 0.000 1.131 77 Y CA 0.448 58.783 58.100 0.391 0.000 1.281 77 Y CB 0.027 38.603 38.460 0.193 0.000 1.013 77 Y HN -0.057 nan 8.280 nan 0.000 0.554 78 K N -0.217 120.400 120.400 0.363 0.000 2.228 78 K HA -0.021 4.305 4.320 0.010 0.000 0.202 78 K C 1.805 178.534 176.600 0.214 0.000 1.051 78 K CA 0.533 56.962 56.287 0.237 0.000 0.960 78 K CB -0.200 32.378 32.500 0.131 0.000 0.743 78 K HN 0.276 nan 8.250 nan 0.000 0.458 79 L N 0.154 121.488 121.223 0.185 0.000 2.261 79 L HA -0.172 4.173 4.340 0.010 0.000 0.216 79 L C 1.795 178.657 176.870 -0.014 0.000 1.114 79 L CA 1.134 56.001 54.840 0.045 0.000 0.777 79 L CB -0.473 41.577 42.059 -0.016 0.000 0.910 79 L HN 0.109 nan 8.230 nan 0.000 0.440 80 F N -0.083 119.941 119.950 0.123 0.000 2.325 80 F HA -0.104 4.428 4.527 0.008 0.000 0.299 80 F C 1.251 177.092 175.800 0.068 0.000 1.090 80 F CA 0.628 58.677 58.000 0.082 0.000 1.392 80 F CB -0.623 38.401 39.000 0.040 0.000 1.053 80 F HN 0.128 nan 8.300 nan 0.000 0.521 81 N N 0.257 119.095 118.700 0.231 0.000 2.727 81 N HA -0.229 4.516 4.740 0.010 0.000 0.249 81 N C -0.795 174.794 175.510 0.132 0.000 1.048 81 N CA 0.917 54.058 53.050 0.152 0.000 0.714 81 N CB -0.925 37.639 38.487 0.129 0.000 0.959 81 N HN 0.178 nan 8.380 nan 0.000 0.544 82 S N -2.227 113.546 115.700 0.123 0.000 2.581 82 S HA 0.393 4.868 4.470 0.010 0.000 0.306 82 S C -2.547 172.056 174.600 0.005 0.000 1.080 82 S CA -1.017 57.217 58.200 0.056 0.000 0.925 82 S CB 1.228 64.456 63.200 0.046 0.000 1.128 82 S HN -0.146 nan 8.310 nan 0.000 0.451 83 P HA 0.023 nan 4.420 nan 0.000 0.219 83 P C 1.326 178.580 177.300 -0.077 0.000 1.150 83 P CA 1.060 64.122 63.100 -0.063 0.000 0.814 83 P CB 0.107 31.771 31.700 -0.059 0.000 0.787 84 T N 0.156 114.678 114.554 -0.054 0.000 2.770 84 T HA -0.070 4.286 4.350 0.010 0.000 0.263 84 T C 1.685 176.312 174.700 -0.120 0.000 1.039 84 T CA 0.702 62.784 62.100 -0.031 0.000 1.142 84 T CB -0.863 68.037 68.868 0.053 0.000 0.868 84 T HN -0.018 nan 8.240 nan 0.000 0.435 85 L N 1.643 122.755 121.223 -0.185 0.000 2.046 85 L HA -0.009 4.337 4.340 0.010 0.000 0.208 85 L C 2.342 178.995 176.870 -0.362 0.000 1.077 85 L CA 1.449 56.092 54.840 -0.329 0.000 0.747 85 L CB -1.078 40.800 42.059 -0.300 0.000 0.896 85 L HN 0.281 nan 8.230 nan 0.000 0.432 86 L N -0.676 120.315 121.223 -0.386 0.000 2.042 86 L HA -0.280 4.065 4.340 0.010 0.000 0.210 86 L C 2.544 179.064 176.870 -0.583 0.000 1.076 86 L CA 2.076 56.442 54.840 -0.791 0.000 0.749 86 L CB -1.163 40.558 42.059 -0.564 0.000 0.893 86 L HN 0.253 nan 8.230 nan 0.000 0.432 87 F N 0.512 120.187 119.950 -0.458 0.000 2.186 87 F HA -0.183 4.353 4.527 0.014 0.000 0.299 87 F C 2.224 177.813 175.800 -0.352 0.000 1.090 87 F CA 1.495 59.273 58.000 -0.369 0.000 1.307 87 F CB -0.224 38.609 39.000 -0.278 0.000 1.019 87 F HN 0.036 nan 8.300 nan 0.000 0.489 88 L N -0.438 120.510 121.223 -0.458 0.000 2.179 88 L HA -0.105 4.241 4.340 0.010 0.000 0.208 88 L C 1.847 178.429 176.870 -0.480 0.000 1.096 88 L CA 0.900 55.414 54.840 -0.543 0.000 0.779 88 L CB -0.306 41.453 42.059 -0.501 0.000 0.922 88 L HN 0.230 nan 8.230 nan 0.000 0.443 89 L N -1.913 119.051 121.223 -0.432 0.000 2.642 89 L HA 0.169 4.514 4.340 0.010 0.000 0.233 89 L C 1.363 178.082 176.870 -0.252 0.000 1.077 89 L CA -0.203 54.467 54.840 -0.283 0.000 0.879 89 L CB 0.008 42.005 42.059 -0.105 0.000 1.151 89 L HN 0.145 nan 8.230 nan 0.000 0.495 90 S N 0.412 115.843 115.700 -0.447 0.000 2.572 90 S HA 0.090 4.566 4.470 0.010 0.000 0.267 90 S C 0.942 175.450 174.600 -0.153 0.000 1.361 90 S CA -0.284 57.745 58.200 -0.284 0.000 1.009 90 S CB 0.911 63.806 63.200 -0.508 0.000 0.888 90 S HN 0.191 nan 8.310 nan 0.000 0.553 91 R N 0.689 121.182 120.500 -0.011 0.000 2.432 91 R HA 0.345 4.691 4.340 0.010 0.000 0.260 91 R C 0.966 177.289 176.300 0.038 0.000 0.935 91 R CA 0.641 56.682 56.100 -0.097 0.000 1.080 91 R CB -0.183 29.885 30.300 -0.386 0.000 1.155 91 R HN 1.144 nan 8.270 nan 0.000 0.531 92 G N 1.189 110.078 108.800 0.148 0.000 2.770 92 G HA2 -0.183 3.782 3.960 0.010 0.000 0.686 92 G HA3 -0.183 3.782 3.960 0.010 0.000 0.686 92 G C 0.320 175.346 174.900 0.210 0.000 1.180 92 G CA -0.510 44.680 45.100 0.149 0.000 0.767 92 G HN 0.049 nan 8.290 nan 0.000 0.646 93 K N 1.100 121.580 120.400 0.134 0.000 2.001 93 K HA -0.125 4.201 4.320 0.010 0.000 0.214 93 K C 3.054 179.539 176.600 -0.192 0.000 1.050 93 K CA 2.239 58.444 56.287 -0.136 0.000 0.934 93 K CB -0.216 32.081 32.500 -0.339 0.000 0.718 93 K HN 0.917 nan 8.250 nan 0.000 0.443 94 A N 1.539 124.300 122.820 -0.099 0.000 1.908 94 A HA -0.128 4.198 4.320 0.010 0.000 0.218 94 A C 2.397 180.017 177.584 0.059 0.000 1.181 94 A CA 1.975 53.990 52.037 -0.037 0.000 0.627 94 A CB -0.744 18.250 19.000 -0.010 0.000 0.818 94 A HN 0.394 nan 8.150 nan 0.000 0.445 95 A N -1.494 121.404 122.820 0.131 0.000 2.066 95 A HA 0.016 4.342 4.320 0.010 0.000 0.218 95 A C 2.176 180.011 177.584 0.419 0.000 1.157 95 A CA 1.981 54.185 52.037 0.279 0.000 0.670 95 A CB -0.819 18.369 19.000 0.313 0.000 0.804 95 A HN 0.416 nan 8.150 nan 0.000 0.453 96 T N -0.798 113.934 114.554 0.298 0.000 2.978 96 T HA -0.027 4.328 4.350 0.010 0.000 0.262 96 T C 1.842 176.585 174.700 0.073 0.000 1.063 96 T CA 1.411 63.669 62.100 0.264 0.000 1.140 96 T CB -0.013 68.879 68.868 0.041 0.000 0.886 96 T HN 0.619 nan 8.240 nan 0.000 0.470 97 E N 2.036 122.270 120.200 0.056 0.000 2.072 97 E HA -0.047 4.308 4.350 0.010 0.000 0.190 97 E C 1.804 178.437 176.600 0.055 0.000 0.982 97 E CA 1.013 57.443 56.400 0.050 0.000 0.803 97 E CB -0.136 29.598 29.700 0.055 0.000 0.755 97 E HN 0.265 nan 8.360 nan 0.000 0.453 98 N N -0.219 118.527 118.700 0.077 0.000 2.467 98 N HA -0.050 4.696 4.740 0.010 0.000 0.184 98 N C -0.444 175.077 175.510 0.017 0.000 1.106 98 N CA 0.079 53.155 53.050 0.042 0.000 0.892 98 N CB -0.284 38.228 38.487 0.041 0.000 0.969 98 N HN 0.212 nan 8.380 nan 0.000 0.454 99 W N 3.151 124.376 121.300 -0.124 0.000 2.295 99 W HA 0.083 4.751 4.660 0.012 0.000 0.335 99 W C 0.476 176.880 176.519 -0.192 0.000 1.351 99 W CA 0.196 57.385 57.345 -0.261 0.000 1.273 99 W CB 0.474 29.696 29.460 -0.396 0.000 1.214 99 W HN -0.061 nan 8.180 nan 0.000 0.563 100 S N 4.099 119.074 115.700 -1.208 0.000 2.596 100 S HA 0.315 4.791 4.470 0.010 0.000 0.270 100 S C -0.054 173.708 174.600 -1.396 0.000 1.155 100 S CA -0.857 56.691 58.200 -1.087 0.000 0.827 100 S CB 1.232 64.138 63.200 -0.491 0.000 1.130 100 S HN 0.471 nan 8.310 nan 0.000 0.467 101 I N 1.278 121.306 120.570 -0.904 0.000 2.800 101 I HA -0.037 4.138 4.170 0.010 0.000 0.266 101 I C 1.680 177.576 176.117 -0.368 0.000 1.249 101 I CA 1.408 62.383 61.300 -0.541 0.000 1.458 101 I CB -0.201 37.654 38.000 -0.243 0.000 1.093 101 I HN 0.667 nan 8.210 nan 0.000 0.466 102 E N -0.949 119.028 120.200 -0.371 0.000 2.526 102 E HA 0.148 4.504 4.350 0.010 0.000 0.208 102 E C 0.109 176.562 176.600 -0.245 0.000 0.997 102 E CA 0.104 56.362 56.400 -0.236 0.000 0.961 102 E CB 0.100 29.696 29.700 -0.173 0.000 1.030 102 E HN 0.273 nan 8.360 nan 0.000 0.483 103 N N 0.972 119.441 118.700 -0.385 0.000 2.752 103 N HA 0.182 4.928 4.740 0.010 0.000 0.260 103 N C -0.967 174.246 175.510 -0.494 0.000 1.562 103 N CA -0.034 52.820 53.050 -0.326 0.000 0.788 103 N CB 0.151 38.475 38.487 -0.273 0.000 1.192 103 N HN -0.124 nan 8.380 nan 0.000 0.503 104 L N 0.708 121.735 121.223 -0.326 0.000 2.468 104 L HA 0.473 4.818 4.340 0.010 0.000 0.254 104 L C 0.503 177.440 176.870 0.111 0.000 1.171 104 L CA -0.702 54.044 54.840 -0.156 0.000 0.809 104 L CB 0.481 42.587 42.059 0.077 0.000 1.155 104 L HN 0.181 nan 8.230 nan 0.000 0.473 105 F N -0.009 120.201 119.950 0.434 0.000 2.418 105 F HA 0.240 4.772 4.527 0.009 0.000 0.341 105 F C 0.702 176.646 175.800 0.240 0.000 1.120 105 F CA -0.374 57.828 58.000 0.336 0.000 1.232 105 F CB 0.810 40.038 39.000 0.380 0.000 1.175 105 F HN 0.486 nan 8.300 nan 0.000 0.569 106 E N 0.263 120.599 120.200 0.227 0.000 2.355 106 E HA 0.219 4.575 4.350 0.010 0.000 0.261 106 E C -1.168 175.099 176.600 -0.555 0.000 0.943 106 E CA -1.107 55.142 56.400 -0.252 0.000 0.806 106 E CB 1.468 31.089 29.700 -0.132 0.000 1.286 106 E HN 0.518 nan 8.360 nan 0.000 0.424 107 E N 1.393 121.010 120.200 -0.971 0.000 2.414 107 E HA -0.013 4.343 4.350 0.010 0.000 0.263 107 E C -0.716 175.750 176.600 -0.223 0.000 1.000 107 E CA 0.581 56.648 56.400 -0.555 0.000 0.914 107 E CB 0.667 30.130 29.700 -0.395 0.000 0.948 107 E HN 0.126 nan 8.360 nan 0.000 0.444 108 K N 2.961 123.289 120.400 -0.119 0.000 2.270 108 K HA 0.052 4.378 4.320 0.010 0.000 0.255 108 K C 0.661 177.216 176.600 -0.076 0.000 0.936 108 K CA -0.407 55.829 56.287 -0.086 0.000 0.809 108 K CB 1.365 33.818 32.500 -0.080 0.000 1.131 108 K HN 0.532 nan 8.250 nan 0.000 0.427 109 Q N 2.609 122.366 119.800 -0.071 0.000 2.133 109 Q HA -0.240 4.105 4.340 0.010 0.000 0.208 109 Q C 0.596 176.551 176.000 -0.075 0.000 0.991 109 Q CA 2.415 58.175 55.803 -0.072 0.000 0.867 109 Q CB -0.068 28.633 28.738 -0.062 0.000 0.911 109 Q HN 0.770 nan 8.270 nan 0.000 0.417 110 N N -0.409 118.247 118.700 -0.075 0.000 2.327 110 N HA 0.057 4.802 4.740 0.010 0.000 0.231 110 N C -0.890 174.561 175.510 -0.100 0.000 1.130 110 N CA -0.435 52.566 53.050 -0.082 0.000 0.845 110 N CB 0.361 38.803 38.487 -0.076 0.000 1.073 110 N HN -0.000 nan 8.380 nan 0.000 0.496 111 D N 1.035 121.380 120.400 -0.091 0.000 2.443 111 D HA -0.013 4.633 4.640 0.010 0.000 0.239 111 D C 1.082 177.316 176.300 -0.109 0.000 1.136 111 D CA 0.333 54.273 54.000 -0.101 0.000 0.879 111 D CB 1.650 42.414 40.800 -0.059 0.000 1.195 111 D HN 0.137 nan 8.370 nan 0.000 0.443 112 T N 1.138 115.602 114.554 -0.150 0.000 2.684 112 T HA -0.068 4.288 4.350 0.010 0.000 0.267 112 T C 0.847 175.480 174.700 -0.112 0.000 1.036 112 T CA 1.233 63.239 62.100 -0.157 0.000 1.148 112 T CB 0.131 68.861 68.868 -0.230 0.000 0.863 112 T HN 0.532 nan 8.240 nan 0.000 0.436 113 A N 0.511 123.273 122.820 -0.097 0.000 2.269 113 A HA 0.499 4.825 4.320 0.010 0.000 0.319 113 A C 1.029 178.609 177.584 -0.008 0.000 1.110 113 A CA -0.611 51.390 52.037 -0.059 0.000 0.847 113 A CB 0.792 19.752 19.000 -0.067 0.000 1.161 113 A HN 0.189 nan 8.150 nan 0.000 0.497 114 D N -0.384 120.028 120.400 0.020 0.000 2.840 114 D HA 0.242 4.887 4.640 0.010 0.000 0.277 114 D C -0.067 176.288 176.300 0.091 0.000 1.066 114 D CA 0.923 54.957 54.000 0.056 0.000 0.979 114 D CB 0.333 41.177 40.800 0.073 0.000 1.157 114 D HN 0.492 nan 8.370 nan 0.000 0.466 115 I N 1.705 122.339 120.570 0.106 0.000 2.582 115 I HA 0.292 4.468 4.170 0.010 0.000 0.292 115 I C -0.768 175.423 176.117 0.122 0.000 1.066 115 I CA -0.656 60.741 61.300 0.161 0.000 1.053 115 I CB 2.955 41.088 38.000 0.223 0.000 1.241 115 I HN -0.113 nan 8.210 nan 0.000 0.421 116 L N 6.444 127.754 121.223 0.145 0.000 2.305 116 L HA 0.490 4.836 4.340 0.010 0.000 0.284 116 L C -1.251 175.702 176.870 0.138 0.000 1.013 116 L CA -0.802 54.100 54.840 0.102 0.000 0.819 116 L CB 1.633 43.713 42.059 0.034 0.000 1.227 116 L HN 0.358 nan 8.230 nan 0.000 0.417 117 L N 5.176 126.462 121.223 0.104 0.000 2.298 117 L HA 0.551 4.897 4.340 0.010 0.000 0.284 117 L C -0.306 176.531 176.870 -0.055 0.000 1.013 117 L CA -0.193 54.665 54.840 0.030 0.000 0.824 117 L CB 1.690 43.839 42.059 0.150 0.000 1.221 117 L HN 0.249 nan 8.230 nan 0.000 0.418 118 V N 4.603 124.409 119.914 -0.179 0.000 2.656 118 V HA 0.788 4.914 4.120 0.010 0.000 0.307 118 V C -0.981 174.926 176.094 -0.313 0.000 1.051 118 V CA -0.424 61.682 62.300 -0.322 0.000 0.893 118 V CB 1.907 33.429 31.823 -0.503 0.000 0.999 118 V HN 0.836 nan 8.190 nan 0.000 0.426 119 K N 3.944 124.218 120.400 -0.210 0.000 2.575 119 K HA 0.513 4.839 4.320 0.010 0.000 0.255 119 K C -0.227 176.425 176.600 0.086 0.000 0.953 119 K CA 0.463 56.700 56.287 -0.083 0.000 0.840 119 K CB 1.463 33.852 32.500 -0.185 0.000 1.303 119 K HN 1.447 nan 8.250 nan 0.000 0.438 120 D N 3.530 123.956 120.400 0.044 0.000 2.699 120 D HA -0.204 4.441 4.640 0.010 0.000 0.239 120 D C 0.323 176.689 176.300 0.110 0.000 1.136 120 D CA 1.622 55.672 54.000 0.084 0.000 0.668 120 D CB -1.924 38.946 40.800 0.117 0.000 1.060 120 D HN 0.875 nan 8.370 nan 0.000 0.429 121 Q N -3.541 116.271 119.800 0.022 0.000 2.406 121 Q HA -0.222 4.124 4.340 0.010 0.000 0.236 121 Q C 0.249 176.350 176.000 0.169 0.000 0.799 121 Q CA 1.392 57.235 55.803 0.067 0.000 1.286 121 Q CB -1.645 27.208 28.738 0.193 0.000 1.615 121 Q HN 1.337 nan 8.270 nan 0.000 0.621 122 F N 0.761 120.698 119.950 -0.021 0.000 2.415 122 F HA 0.506 5.037 4.527 0.007 0.000 0.348 122 F C -0.723 175.134 175.800 0.096 0.000 1.119 122 F CA -0.926 57.170 58.000 0.161 0.000 1.069 122 F CB 0.750 39.856 39.000 0.177 0.000 1.124 122 F HN -0.117 nan 8.300 nan 0.000 0.472 123 Y N 3.586 123.502 120.300 -0.641 0.000 2.393 123 Y HA 0.379 4.935 4.550 0.009 0.000 0.341 123 Y C -0.259 175.308 175.900 -0.554 0.000 0.988 123 Y CA -1.251 56.593 58.100 -0.428 0.000 1.078 123 Y CB 1.446 39.746 38.460 -0.266 0.000 1.203 123 Y HN 0.557 nan 8.280 nan 0.000 0.453 124 E N 3.214 123.383 120.200 -0.052 0.000 2.102 124 E HA 0.375 4.731 4.350 0.010 0.000 0.263 124 E C -1.615 175.010 176.600 0.042 0.000 0.894 124 E CA -0.832 55.576 56.400 0.014 0.000 0.746 124 E CB 0.611 30.447 29.700 0.228 0.000 1.129 124 E HN 0.537 nan 8.360 nan 0.000 0.416 125 L N 5.530 126.745 121.223 -0.012 0.000 2.363 125 L HA 0.210 4.556 4.340 0.010 0.000 0.286 125 L C -0.336 176.475 176.870 -0.099 0.000 1.106 125 L CA 0.118 54.920 54.840 -0.063 0.000 0.859 125 L CB 0.286 42.275 42.059 -0.118 0.000 1.223 125 L HN 0.548 nan 8.230 nan 0.000 0.446 126 L N 3.440 124.648 121.223 -0.025 0.000 2.307 126 L HA 0.527 4.873 4.340 0.010 0.000 0.282 126 L C -0.483 176.381 176.870 -0.010 0.000 1.051 126 L CA 0.063 54.889 54.840 -0.023 0.000 0.804 126 L CB 1.400 43.525 42.059 0.109 0.000 1.197 126 L HN 0.425 nan 8.230 nan 0.000 0.431 127 D N 3.575 123.952 120.400 -0.038 0.000 2.462 127 D HA 0.178 4.824 4.640 0.010 0.000 0.245 127 D C -1.235 175.165 176.300 0.167 0.000 1.122 127 D CA -0.153 53.897 54.000 0.083 0.000 0.864 127 D CB 1.593 42.494 40.800 0.169 0.000 1.098 127 D HN 0.319 nan 8.370 nan 0.000 0.541 128 V N 4.763 124.784 119.914 0.179 0.000 2.389 128 V HA 0.366 4.492 4.120 0.010 0.000 0.264 128 V C -0.134 176.087 176.094 0.212 0.000 1.049 128 V CA -0.066 62.360 62.300 0.209 0.000 0.932 128 V CB 0.619 32.575 31.823 0.221 0.000 1.011 128 V HN 0.417 nan 8.190 nan 0.000 0.475 129 K N 3.887 124.415 120.400 0.212 0.000 2.211 129 K HA 0.671 4.997 4.320 0.010 0.000 0.237 129 K C -0.680 176.050 176.600 0.217 0.000 1.002 129 K CA -0.681 55.728 56.287 0.204 0.000 0.885 129 K CB 2.129 34.728 32.500 0.166 0.000 1.136 129 K HN 0.670 nan 8.250 nan 0.000 0.448 130 T N 0.792 115.492 114.554 0.243 0.000 2.916 130 T HA 0.442 4.798 4.350 0.010 0.000 0.298 130 T C -1.636 173.233 174.700 0.283 0.000 1.031 130 T CA -0.621 61.673 62.100 0.324 0.000 0.993 130 T CB 1.140 70.270 68.868 0.436 0.000 1.045 130 T HN 0.606 nan 8.240 nan 0.000 0.454 131 R N 2.500 123.079 120.500 0.131 0.000 2.698 131 R HA 0.558 4.903 4.340 0.010 0.000 0.275 131 R C -1.395 174.442 176.300 -0.772 0.000 1.001 131 R CA -0.725 55.284 56.100 -0.151 0.000 0.896 131 R CB 1.116 31.368 30.300 -0.081 0.000 1.218 131 R HN 0.507 nan 8.270 nan 0.000 0.462 132 N N 4.139 122.332 118.700 -0.846 0.000 2.817 132 N HA 0.133 4.879 4.740 0.010 0.000 0.234 132 N C 0.648 175.835 175.510 -0.539 0.000 1.066 132 N CA -0.577 51.767 53.050 -1.177 0.000 0.926 132 N CB 0.610 38.388 38.487 -1.182 0.000 1.176 132 N HN 0.620 nan 8.380 nan 0.000 0.506 133 I N 0.350 120.665 120.570 -0.425 0.000 2.657 133 I HA -0.113 4.063 4.170 0.010 0.000 0.261 133 I C 1.983 177.983 176.117 -0.195 0.000 1.212 133 I CA 0.849 61.994 61.300 -0.259 0.000 1.453 133 I CB -1.133 36.749 38.000 -0.197 0.000 1.092 133 I HN 0.395 nan 8.210 nan 0.000 0.452 134 S N 0.331 115.912 115.700 -0.198 0.000 2.387 134 S HA -0.054 4.422 4.470 0.010 0.000 0.226 134 S C 2.095 176.637 174.600 -0.097 0.000 1.026 134 S CA 1.623 59.752 58.200 -0.119 0.000 0.972 134 S CB -0.151 62.996 63.200 -0.090 0.000 0.814 134 S HN 0.672 nan 8.310 nan 0.000 0.477 135 K N 0.660 120.990 120.400 -0.118 0.000 2.312 135 K HA 0.393 4.719 4.320 0.010 0.000 0.223 135 K C 1.015 177.579 176.600 -0.059 0.000 1.043 135 K CA 0.708 56.957 56.287 -0.063 0.000 0.981 135 K CB -1.573 30.902 32.500 -0.041 0.000 1.142 135 K HN 0.358 nan 8.250 nan 0.000 0.463 136 S N 0.692 116.354 115.700 -0.063 0.000 4.641 136 S HA 0.111 4.587 4.470 0.010 0.000 0.556 136 S C 0.509 175.088 174.600 -0.035 0.000 0.923 136 S CA 0.573 58.762 58.200 -0.019 0.000 1.147 136 S CB -0.954 62.198 63.200 -0.079 0.000 1.458 136 S HN 1.476 nan 8.310 nan 0.000 0.428 137 A N 5.499 128.373 122.820 0.090 0.000 2.704 137 A HA 0.385 4.710 4.320 0.010 0.000 0.260 137 A C -0.141 177.594 177.584 0.251 0.000 1.144 137 A CA -0.442 51.643 52.037 0.080 0.000 0.985 137 A CB 0.369 19.371 19.000 0.004 0.000 1.256 137 A HN 0.759 nan 8.150 nan 0.000 0.598 138 F N 1.527 121.591 119.950 0.191 0.000 2.427 138 F HA 0.604 5.137 4.527 0.009 0.000 0.348 138 F C 0.563 176.385 175.800 0.037 0.000 1.125 138 F CA -1.238 56.830 58.000 0.113 0.000 0.989 138 F CB 1.189 40.223 39.000 0.057 0.000 1.165 138 F HN 0.210 nan 8.300 nan 0.000 0.442 139 A N 8.226 131.176 122.820 0.216 0.000 2.520 139 A HA 0.330 4.656 4.320 0.010 0.000 0.245 139 A C -2.377 175.084 177.584 -0.206 0.000 1.072 139 A CA -1.019 50.788 52.037 -0.383 0.000 0.761 139 A CB -0.450 18.369 19.000 -0.300 0.000 1.004 139 A HN 0.504 nan 8.150 nan 0.000 0.499 140 P HA 0.152 nan 4.420 nan 0.000 0.278 140 P C -0.792 176.345 177.300 -0.273 0.000 1.258 140 P CA -0.790 62.164 63.100 -0.244 0.000 0.811 140 P CB 0.655 32.242 31.700 -0.189 0.000 1.063 141 N N 1.306 119.876 118.700 -0.218 0.000 2.483 141 N HA 0.033 4.779 4.740 0.010 0.000 0.264 141 N C 1.025 176.374 175.510 -0.267 0.000 1.197 141 N CA -0.012 52.916 53.050 -0.202 0.000 0.927 141 N CB 0.233 38.634 38.487 -0.143 0.000 1.065 141 N HN 0.308 nan 8.380 nan 0.000 0.461 142 I N 1.344 121.713 120.570 -0.334 0.000 2.899 142 I HA 0.327 4.503 4.170 0.010 0.000 0.257 142 I C 0.882 176.891 176.117 -0.181 0.000 1.115 142 I CA 0.648 61.701 61.300 -0.410 0.000 1.451 142 I CB -0.127 37.386 38.000 -0.811 0.000 1.251 142 I HN 0.487 nan 8.210 nan 0.000 0.456 143 I N -0.670 119.824 120.570 -0.126 0.000 2.800 143 I HA 0.082 4.258 4.170 0.010 0.000 0.294 143 I C -0.331 175.764 176.117 -0.036 0.000 1.538 143 I CA -0.404 60.864 61.300 -0.055 0.000 1.010 143 I CB 2.009 40.004 38.000 -0.007 0.000 1.381 143 I HN -0.035 nan 8.210 nan 0.000 0.462 144 S N 5.087 120.776 115.700 -0.018 0.000 2.525 144 S HA 0.261 4.736 4.470 0.010 0.000 0.285 144 S C 1.234 175.868 174.600 0.056 0.000 1.283 144 S CA 0.503 58.715 58.200 0.020 0.000 1.072 144 S CB 1.382 64.618 63.200 0.059 0.000 0.867 144 S HN 0.827 nan 8.310 nan 0.000 0.492 145 A N 5.228 128.087 122.820 0.066 0.000 1.940 145 A HA -0.067 4.259 4.320 0.010 0.000 0.219 145 A C 1.823 179.499 177.584 0.154 0.000 1.176 145 A CA 1.680 53.823 52.037 0.177 0.000 0.631 145 A CB -1.063 18.010 19.000 0.123 0.000 0.814 145 A HN 1.083 nan 8.150 nan 0.000 0.446 146 Y N 0.548 120.883 120.300 0.058 0.000 2.200 146 Y HA -0.128 4.429 4.550 0.010 0.000 0.290 146 Y C 2.269 178.154 175.900 -0.024 0.000 1.137 146 Y CA 1.962 60.049 58.100 -0.021 0.000 1.163 146 Y CB -0.423 38.166 38.460 0.214 0.000 0.988 146 Y HN 0.333 nan 8.280 nan 0.000 0.518 147 K N 0.201 120.596 120.400 -0.009 0.000 2.032 147 K HA -0.205 4.121 4.320 0.010 0.000 0.209 147 K C 2.253 178.868 176.600 0.026 0.000 1.048 147 K CA 1.789 58.068 56.287 -0.012 0.000 0.927 147 K CB -0.536 31.963 32.500 -0.002 0.000 0.712 147 K HN 0.450 nan 8.250 nan 0.000 0.441 148 L N 0.418 121.646 121.223 0.007 0.000 2.042 148 L HA -0.208 4.137 4.340 0.010 0.000 0.210 148 L C 2.504 179.392 176.870 0.030 0.000 1.076 148 L CA 1.380 56.224 54.840 0.007 0.000 0.749 148 L CB -0.463 41.505 42.059 -0.151 0.000 0.893 148 L HN 0.365 nan 8.230 nan 0.000 0.432 149 A N -0.610 122.169 122.820 -0.068 0.000 1.877 149 A HA -0.278 4.048 4.320 0.010 0.000 0.216 149 A C 2.078 179.561 177.584 -0.169 0.000 1.186 149 A CA 1.720 53.649 52.037 -0.179 0.000 0.620 149 A CB -0.483 17.975 19.000 -0.904 0.000 0.822 149 A HN 0.554 nan 8.150 nan 0.000 0.443 150 Q N -0.976 118.638 119.800 -0.311 0.000 2.167 150 Q HA -0.107 4.238 4.340 0.010 0.000 0.202 150 Q C 2.128 177.863 176.000 -0.441 0.000 0.970 150 Q CA 1.734 57.256 55.803 -0.469 0.000 0.855 150 Q CB -0.417 27.848 28.738 -0.788 0.000 0.911 150 Q HN 0.663 nan 8.270 nan 0.000 0.438 151 T N 0.376 114.824 114.554 -0.177 0.000 2.708 151 T HA -0.171 4.185 4.350 0.010 0.000 0.266 151 T C 2.070 176.810 174.700 0.067 0.000 1.037 151 T CA 1.270 63.380 62.100 0.017 0.000 1.146 151 T CB -0.376 68.631 68.868 0.231 0.000 0.865 151 T HN 0.398 nan 8.240 nan 0.000 0.435 152 C N 1.667 121.031 119.300 0.107 0.000 2.429 152 C HA 0.124 4.589 4.460 0.010 0.000 0.277 152 C C 3.226 178.271 174.990 0.092 0.000 1.262 152 C CA 0.207 59.319 59.018 0.157 0.000 1.733 152 C CB -1.474 26.421 27.740 0.257 0.000 2.010 152 C HN 0.651 nan 8.230 nan 0.000 0.483 153 A N 0.939 123.767 122.820 0.013 0.000 1.883 153 A HA -0.218 4.108 4.320 0.010 0.000 0.217 153 A C 2.165 179.724 177.584 -0.041 0.000 1.186 153 A CA 1.719 53.749 52.037 -0.012 0.000 0.624 153 A CB -0.488 18.475 19.000 -0.061 0.000 0.822 153 A HN 0.697 nan 8.150 nan 0.000 0.444 154 K N -1.061 119.272 120.400 -0.110 0.000 2.147 154 K HA -0.052 4.274 4.320 0.010 0.000 0.205 154 K C 2.044 178.604 176.600 -0.066 0.000 1.049 154 K CA 1.527 57.742 56.287 -0.119 0.000 0.936 154 K CB -0.269 32.112 32.500 -0.199 0.000 0.722 154 K HN 0.512 nan 8.250 nan 0.000 0.446 155 M N 0.369 119.964 119.600 -0.009 0.000 2.175 155 M HA -0.129 4.357 4.480 0.010 0.000 0.264 155 M C 2.096 178.330 176.300 -0.110 0.000 1.063 155 M CA 1.480 56.759 55.300 -0.036 0.000 1.119 155 M CB -0.137 32.527 32.600 0.106 0.000 1.377 155 M HN 0.109 nan 8.290 nan 0.000 0.415 156 I N -0.115 120.508 120.570 0.088 0.000 2.193 156 I HA -0.271 3.905 4.170 0.010 0.000 0.240 156 I C 1.756 177.892 176.117 0.033 0.000 1.084 156 I CA 1.075 62.478 61.300 0.172 0.000 1.365 156 I CB -0.495 37.618 38.000 0.188 0.000 1.064 156 I HN 0.206 nan 8.210 nan 0.000 0.410 157 D N 0.916 121.313 120.400 -0.005 0.000 2.149 157 D HA -0.155 4.491 4.640 0.010 0.000 0.198 157 D C 1.558 177.824 176.300 -0.056 0.000 0.990 157 D CA 1.210 55.196 54.000 -0.023 0.000 0.839 157 D CB -0.342 40.437 40.800 -0.035 0.000 0.948 157 D HN 0.368 nan 8.370 nan 0.000 0.460 158 N N 0.277 118.915 118.700 -0.104 0.000 2.236 158 N HA 0.020 4.766 4.740 0.010 0.000 0.196 158 N C -0.227 175.153 175.510 -0.217 0.000 1.114 158 N CA 0.048 53.024 53.050 -0.123 0.000 0.859 158 N CB 0.704 39.130 38.487 -0.102 0.000 0.982 158 N HN 0.172 nan 8.380 nan 0.000 0.493 159 K N 1.180 121.363 120.400 -0.361 0.000 3.096 159 K HA -0.175 4.151 4.320 0.010 0.000 0.266 159 K C -0.992 175.074 176.600 -0.890 0.000 1.043 159 K CA 0.636 56.499 56.287 -0.707 0.000 0.758 159 K CB -1.652 30.688 32.500 -0.266 0.000 1.260 159 K HN 0.402 nan 8.250 nan 0.000 0.481 160 E N 0.443 120.154 120.200 -0.815 0.000 2.028 160 E HA 0.171 4.527 4.350 0.010 0.000 0.266 160 E C -0.264 176.061 176.600 -0.459 0.000 0.962 160 E CA -0.398 55.735 56.400 -0.445 0.000 0.784 160 E CB 0.256 29.864 29.700 -0.154 0.000 1.114 160 E HN 0.175 nan 8.360 nan 0.000 0.414 161 F N 1.162 121.093 119.950 -0.032 0.000 2.683 161 F HA 0.163 4.697 4.527 0.012 0.000 0.306 161 F C 0.490 176.232 175.800 -0.097 0.000 1.102 161 F CA -0.637 57.300 58.000 -0.105 0.000 1.244 161 F CB 0.440 39.393 39.000 -0.077 0.000 1.029 161 F HN 0.272 nan 8.300 nan 0.000 0.545 162 D N -1.306 119.158 120.400 0.107 0.000 2.672 162 D HA 0.096 4.742 4.640 0.010 0.000 0.287 162 D C 1.125 177.594 176.300 0.283 0.000 1.559 162 D CA 0.036 54.118 54.000 0.137 0.000 0.796 162 D CB -0.684 40.173 40.800 0.096 0.000 1.181 162 D HN 0.153 nan 8.370 nan 0.000 0.458 163 L N 0.096 121.471 121.223 0.254 0.000 2.202 163 L HA 0.412 4.758 4.340 0.010 0.000 0.205 163 L C -0.245 176.885 176.870 0.434 0.000 1.083 163 L CA 1.041 56.113 54.840 0.386 0.000 0.790 163 L CB -0.087 42.168 42.059 0.326 0.000 0.942 163 L HN 0.164 nan 8.230 nan 0.000 0.452 164 F N -2.945 117.094 119.950 0.149 0.000 2.686 164 F HA 0.704 5.234 4.527 0.006 0.000 0.311 164 F C -1.430 174.447 175.800 0.128 0.000 1.128 164 F CA -1.303 56.647 58.000 -0.084 0.000 0.946 164 F CB 0.598 39.550 39.000 -0.081 0.000 1.336 164 F HN -0.328 nan 8.300 nan 0.000 0.457 165 D N 1.269 121.765 120.400 0.159 0.000 2.490 165 D HA 0.603 5.249 4.640 0.010 0.000 0.232 165 D C -0.995 175.344 176.300 0.065 0.000 1.053 165 D CA -0.208 53.892 54.000 0.166 0.000 0.914 165 D CB 2.916 43.827 40.800 0.185 0.000 1.431 165 D HN 0.658 nan 8.370 nan 0.000 0.483 166 I N 2.357 122.752 120.570 -0.292 0.000 2.466 166 I HA 0.268 4.444 4.170 0.010 0.000 0.279 166 I C -0.596 175.118 176.117 -0.671 0.000 1.033 166 I CA -0.669 60.374 61.300 -0.428 0.000 1.123 166 I CB 0.767 38.474 38.000 -0.487 0.000 1.237 166 I HN 0.022 nan 8.210 nan 0.000 0.460 167 N N 4.864 123.173 118.700 -0.651 0.000 2.457 167 N HA 0.588 5.333 4.740 0.010 0.000 0.290 167 N C -1.309 173.548 175.510 -1.089 0.000 1.232 167 N CA -0.577 51.985 53.050 -0.814 0.000 0.852 167 N CB 1.765 39.991 38.487 -0.434 0.000 1.313 167 N HN 0.219 nan 8.380 nan 0.000 0.522 168 Y N -0.110 119.948 120.300 -0.404 0.000 2.462 168 Y HA 0.561 5.117 4.550 0.009 0.000 0.346 168 Y C -0.543 175.240 175.900 -0.194 0.000 0.976 168 Y CA -0.987 56.991 58.100 -0.205 0.000 1.044 168 Y CB 1.770 40.174 38.460 -0.093 0.000 1.230 168 Y HN 0.241 nan 8.280 nan 0.000 0.455 169 L N 3.124 124.464 121.223 0.194 0.000 2.442 169 L HA 0.431 4.777 4.340 0.010 0.000 0.261 169 L C -0.710 176.306 176.870 0.244 0.000 1.000 169 L CA -0.606 54.407 54.840 0.287 0.000 0.882 169 L CB 1.085 43.358 42.059 0.356 0.000 1.207 169 L HN 0.736 nan 8.230 nan 0.000 0.443 170 E N 2.956 123.285 120.200 0.215 0.000 2.249 170 E HA 0.529 4.884 4.350 0.010 0.000 0.280 170 E C -1.403 175.283 176.600 0.142 0.000 1.016 170 E CA -0.588 55.915 56.400 0.172 0.000 0.830 170 E CB 1.527 31.312 29.700 0.141 0.000 1.081 170 E HN 0.432 nan 8.360 nan 0.000 0.395 171 V N 5.646 125.627 119.914 0.112 0.000 2.326 171 V HA 0.157 4.283 4.120 0.010 0.000 0.281 171 V C -0.714 175.384 176.094 0.008 0.000 1.015 171 V CA -0.846 61.465 62.300 0.018 0.000 0.823 171 V CB 1.389 33.186 31.823 -0.044 0.000 1.009 171 V HN 0.686 nan 8.190 nan 0.000 0.436 172 D N 6.198 126.562 120.400 -0.060 0.000 2.277 172 D HA 0.285 4.931 4.640 0.010 0.000 0.249 172 D C -0.386 175.842 176.300 -0.121 0.000 1.134 172 D CA -0.039 53.878 54.000 -0.139 0.000 0.863 172 D CB 1.509 42.240 40.800 -0.115 0.000 1.143 172 D HN 0.633 nan 8.370 nan 0.000 0.458 173 W N 0.583 121.819 121.300 -0.106 0.000 2.967 173 W HA 0.626 5.291 4.660 0.009 0.000 0.342 173 W C -0.428 176.108 176.519 0.028 0.000 1.162 173 W CA -0.901 56.412 57.345 -0.053 0.000 1.085 173 W CB 1.140 30.643 29.460 0.071 0.000 1.460 173 W HN 0.049 nan 8.180 nan 0.000 0.584 174 E N 1.508 121.960 120.200 0.420 0.000 2.340 174 E HA 0.298 4.654 4.350 0.010 0.000 0.273 174 E C -1.031 175.813 176.600 0.407 0.000 0.891 174 E CA -1.142 55.424 56.400 0.276 0.000 0.757 174 E CB 3.209 32.982 29.700 0.121 0.000 1.231 174 E HN 0.364 nan 8.360 nan 0.000 0.439 175 L N 3.015 124.439 121.223 0.335 0.000 2.360 175 L HA 0.257 4.603 4.340 0.010 0.000 0.276 175 L C -0.372 176.592 176.870 0.158 0.000 1.121 175 L CA 0.297 55.298 54.840 0.269 0.000 0.845 175 L CB 0.073 42.274 42.059 0.237 0.000 1.143 175 L HN 0.511 nan 8.230 nan 0.000 0.452 176 N N 3.434 122.209 118.700 0.125 0.000 2.886 176 N HA 0.399 5.144 4.740 0.010 0.000 0.285 176 N C 0.727 176.272 175.510 0.058 0.000 1.706 176 N CA 0.614 53.714 53.050 0.084 0.000 0.904 176 N CB 0.502 39.038 38.487 0.081 0.000 1.224 176 N HN 0.908 nan 8.380 nan 0.000 0.488 177 G N 1.649 110.482 108.800 0.056 0.000 4.430 177 G HA2 -0.457 3.509 3.960 0.010 0.000 0.332 177 G HA3 -0.457 3.509 3.960 0.010 0.000 0.332 177 G C 0.881 175.798 174.900 0.029 0.000 1.338 177 G CA 1.083 46.206 45.100 0.038 0.000 1.024 177 G HN 0.530 nan 8.290 nan 0.000 0.750 178 E N 1.273 121.483 120.200 0.017 0.000 2.251 178 E HA 0.314 4.669 4.350 0.010 0.000 0.194 178 E C 0.641 177.232 176.600 -0.015 0.000 0.964 178 E CA 0.868 57.268 56.400 0.000 0.000 0.868 178 E CB 0.172 29.869 29.700 -0.005 0.000 0.828 178 E HN 0.566 nan 8.360 nan 0.000 0.481 179 D N -0.474 119.924 120.400 -0.004 0.000 2.549 179 D HA 0.429 5.075 4.640 0.010 0.000 0.270 179 D C -0.874 175.431 176.300 0.009 0.000 1.181 179 D CA -0.533 53.453 54.000 -0.023 0.000 1.070 179 D CB 0.980 41.773 40.800 -0.013 0.000 1.154 179 D HN -0.158 nan 8.370 nan 0.000 0.602 180 L N 0.520 121.739 121.223 -0.007 0.000 2.376 180 L HA 0.382 4.728 4.340 0.010 0.000 0.275 180 L C -0.890 176.144 176.870 0.274 0.000 0.987 180 L CA -0.766 54.140 54.840 0.110 0.000 0.828 180 L CB 1.832 43.809 42.059 -0.137 0.000 1.249 180 L HN 0.088 nan 8.230 nan 0.000 0.409 181 V N 1.770 121.889 119.914 0.341 0.000 2.427 181 V HA 0.297 4.423 4.120 0.010 0.000 0.286 181 V C 0.025 176.315 176.094 0.326 0.000 1.034 181 V CA -0.828 61.660 62.300 0.313 0.000 0.893 181 V CB 1.748 33.679 31.823 0.180 0.000 0.982 181 V HN 0.902 nan 8.190 nan 0.000 0.452 182 C N 5.650 125.090 119.300 0.235 0.000 2.520 182 C HA 0.348 4.814 4.460 0.010 0.000 0.369 182 C C 1.588 176.575 174.990 -0.005 0.000 1.244 182 C CA -0.108 58.879 59.018 -0.053 0.000 1.677 182 C CB -0.758 26.844 27.740 -0.230 0.000 2.324 182 C HN 0.775 nan 8.230 nan 0.000 0.557 183 V N 4.911 124.823 119.914 -0.004 0.000 3.052 183 V HA 0.161 4.287 4.120 0.010 0.000 0.254 183 V C 1.084 177.161 176.094 -0.028 0.000 1.100 183 V CA 1.454 63.750 62.300 -0.006 0.000 1.112 183 V CB -0.284 31.536 31.823 -0.005 0.000 0.738 183 V HN 0.950 nan 8.190 nan 0.000 0.469 184 S N -1.251 114.420 115.700 -0.048 0.000 2.645 184 S HA 0.500 4.975 4.470 0.010 0.000 0.268 184 S C -0.747 173.840 174.600 -0.021 0.000 1.110 184 S CA 0.112 58.293 58.200 -0.030 0.000 0.823 184 S CB 1.796 64.989 63.200 -0.011 0.000 1.091 184 S HN 0.454 nan 8.310 nan 0.000 0.466 185 T N -0.254 114.321 114.554 0.035 0.000 2.901 185 T HA 0.877 5.233 4.350 0.010 0.000 0.293 185 T C -0.840 174.010 174.700 0.251 0.000 1.084 185 T CA -0.612 61.560 62.100 0.120 0.000 1.008 185 T CB 1.687 70.625 68.868 0.117 0.000 1.170 185 T HN 0.591 nan 8.240 nan 0.000 0.509 186 S N 0.410 116.284 115.700 0.291 0.000 2.540 186 S HA 0.757 5.233 4.470 0.010 0.000 0.275 186 S C -1.943 172.773 174.600 0.195 0.000 1.123 186 S CA -0.722 57.623 58.200 0.241 0.000 0.907 186 S CB 1.381 64.660 63.200 0.133 0.000 1.081 186 S HN 0.723 nan 8.310 nan 0.000 0.476 187 F N 2.050 121.886 119.950 -0.189 0.000 2.556 187 F HA 0.819 5.351 4.527 0.009 0.000 0.314 187 F C -0.571 175.139 175.800 -0.150 0.000 1.106 187 F CA -0.225 57.595 58.000 -0.300 0.000 0.911 187 F CB 1.356 39.834 39.000 -0.870 0.000 1.190 187 F HN 0.732 nan 8.300 nan 0.000 0.448 188 A N 4.360 126.721 122.820 -0.764 0.000 2.572 188 A HA 0.702 5.028 4.320 0.010 0.000 0.295 188 A C -1.769 175.493 177.584 -0.537 0.000 1.072 188 A CA -0.810 50.970 52.037 -0.429 0.000 0.691 188 A CB 1.618 20.518 19.000 -0.167 0.000 1.291 188 A HN 0.700 nan 8.150 nan 0.000 0.404 189 E N 1.338 121.359 120.200 -0.299 0.000 2.165 189 E HA 0.317 4.673 4.350 0.010 0.000 0.266 189 E C 0.292 176.761 176.600 -0.218 0.000 0.889 189 E CA -0.859 55.376 56.400 -0.275 0.000 0.756 189 E CB 2.118 31.726 29.700 -0.152 0.000 1.131 189 E HN 0.550 nan 8.360 nan 0.000 0.411 190 L N 3.027 124.077 121.223 -0.289 0.000 2.012 190 L HA -0.139 4.207 4.340 0.010 0.000 0.210 190 L C 1.318 177.895 176.870 -0.489 0.000 1.073 190 L CA 1.898 56.547 54.840 -0.318 0.000 0.748 190 L CB -0.399 41.377 42.059 -0.471 0.000 0.891 190 L HN 0.639 nan 8.230 nan 0.000 0.431 191 F N -0.677 118.928 119.950 -0.575 0.000 2.772 191 F HA -0.009 4.526 4.527 0.014 0.000 0.302 191 F C 1.685 177.187 175.800 -0.497 0.000 1.225 191 F CA 0.096 57.496 58.000 -1.001 0.000 1.429 191 F CB -0.231 38.241 39.000 -0.881 0.000 1.104 191 F HN 0.084 nan 8.300 nan 0.000 0.550 192 K N -0.276 120.097 120.400 -0.045 0.000 2.469 192 K HA 0.100 4.425 4.320 0.010 0.000 0.204 192 K C 0.450 177.178 176.600 0.212 0.000 1.047 192 K CA -0.070 56.302 56.287 0.142 0.000 1.072 192 K CB 0.772 33.320 32.500 0.080 0.000 0.863 192 K HN 0.042 nan 8.250 nan 0.000 0.530 193 S N 0.952 116.783 115.700 0.218 0.000 2.565 193 S HA 0.198 4.674 4.470 0.010 0.000 0.290 193 S C -0.557 174.241 174.600 0.329 0.000 1.150 193 S CA -0.610 57.722 58.200 0.219 0.000 1.058 193 S CB 1.589 64.848 63.200 0.097 0.000 1.032 193 S HN 0.111 nan 8.310 nan 0.000 0.510 194 E N 4.235 124.559 120.200 0.207 0.000 2.104 194 E HA 0.311 4.667 4.350 0.010 0.000 0.278 194 E C -1.932 174.620 176.600 -0.080 0.000 1.127 194 E CA -2.070 54.414 56.400 0.139 0.000 0.897 194 E CB 0.897 30.683 29.700 0.144 0.000 1.043 194 E HN 0.368 nan 8.360 nan 0.000 0.410 195 P HA -0.298 nan 4.420 nan 0.000 0.219 195 P C 0.876 177.963 177.300 -0.355 0.000 1.161 195 P CA 2.295 65.091 63.100 -0.505 0.000 0.909 195 P CB 0.009 31.175 31.700 -0.890 0.000 0.793 196 S N -1.317 114.115 115.700 -0.447 0.000 2.595 196 S HA -0.116 4.360 4.470 0.010 0.000 0.235 196 S C 1.644 175.870 174.600 -0.624 0.000 0.974 196 S CA 0.643 58.341 58.200 -0.836 0.000 0.942 196 S CB -0.788 62.201 63.200 -0.352 0.000 0.766 196 S HN 0.229 nan 8.310 nan 0.000 0.536 197 E N 0.561 120.601 120.200 -0.267 0.000 2.474 197 E HA 0.120 4.476 4.350 0.010 0.000 0.195 197 E C -0.421 176.204 176.600 0.042 0.000 1.039 197 E CA -0.289 56.071 56.400 -0.067 0.000 0.881 197 E CB 0.006 29.697 29.700 -0.014 0.000 0.970 197 E HN 0.341 nan 8.360 nan 0.000 0.486 198 L N 2.186 123.441 121.223 0.053 0.000 2.319 198 L HA 0.174 4.520 4.340 0.010 0.000 0.280 198 L C -0.502 176.599 176.870 0.385 0.000 1.099 198 L CA -0.485 54.509 54.840 0.256 0.000 0.828 198 L CB 0.280 42.538 42.059 0.333 0.000 1.150 198 L HN 0.059 nan 8.230 nan 0.000 0.442 199 Y N 4.937 125.378 120.300 0.234 0.000 2.383 199 Y HA 0.453 5.010 4.550 0.010 0.000 0.344 199 Y C -0.027 175.945 175.900 0.119 0.000 0.986 199 Y CA -0.454 57.760 58.100 0.190 0.000 1.175 199 Y CB 0.543 39.087 38.460 0.140 0.000 1.152 199 Y HN 0.462 nan 8.280 nan 0.000 0.511 200 I N 6.974 127.220 120.570 -0.539 0.000 2.291 200 I HA 0.131 4.306 4.170 0.010 0.000 0.290 200 I C -0.142 175.429 176.117 -0.910 0.000 1.050 200 I CA -0.474 60.451 61.300 -0.625 0.000 1.245 200 I CB 0.437 38.029 38.000 -0.679 0.000 1.405 200 I HN 0.598 nan 8.210 nan 0.000 0.478 201 N N 6.295 124.651 118.700 -0.573 0.000 2.482 201 N HA 0.062 4.808 4.740 0.010 0.000 0.242 201 N C 0.452 175.833 175.510 -0.215 0.000 1.100 201 N CA -0.163 52.731 53.050 -0.261 0.000 0.946 201 N CB 0.510 39.040 38.487 0.071 0.000 1.227 201 N HN 0.483 nan 8.380 nan 0.000 0.508 202 W N 2.977 124.252 121.300 -0.041 0.000 2.363 202 W HA -0.070 4.595 4.660 0.008 0.000 0.296 202 W C 2.205 178.739 176.519 0.025 0.000 1.212 202 W CA 1.158 58.499 57.345 -0.006 0.000 1.260 202 W CB -0.295 29.151 29.460 -0.023 0.000 1.131 202 W HN 0.676 nan 8.180 nan 0.000 0.530 203 A N 0.425 123.397 122.820 0.253 0.000 1.930 203 A HA 0.144 4.470 4.320 0.010 0.000 0.217 203 A C 1.712 179.354 177.584 0.096 0.000 1.175 203 A CA 1.301 53.439 52.037 0.168 0.000 0.627 203 A CB -1.085 18.026 19.000 0.185 0.000 0.815 203 A HN 0.093 nan 8.150 nan 0.000 0.443 204 A N -0.830 122.035 122.820 0.076 0.000 3.077 204 A HA 0.516 4.841 4.320 0.010 0.000 0.255 204 A C 1.145 178.725 177.584 -0.006 0.000 1.728 204 A CA 0.659 52.710 52.037 0.023 0.000 1.383 204 A CB -1.775 17.233 19.000 0.013 0.000 1.097 204 A HN 2.058 nan 8.150 nan 0.000 0.634 205 A N 0.591 123.419 122.820 0.014 0.000 2.832 205 A HA -0.237 4.089 4.320 0.010 0.000 0.280 205 A C 1.080 178.667 177.584 0.005 0.000 1.464 205 A CA 1.130 53.175 52.037 0.014 0.000 0.804 205 A CB -2.610 16.385 19.000 -0.008 0.000 1.020 205 A HN 1.759 nan 8.150 nan 0.000 0.563 206 M N -2.574 117.017 119.600 -0.015 0.000 2.503 206 M HA -0.231 4.255 4.480 0.010 0.000 0.199 206 M C 0.080 176.257 176.300 -0.204 0.000 0.466 206 M CA 1.605 56.809 55.300 -0.160 0.000 0.510 206 M CB -1.523 31.069 32.600 -0.013 0.000 1.858 206 M HN 0.715 nan 8.290 nan 0.000 0.799 207 Q N 0.735 120.447 119.800 -0.146 0.000 2.261 207 Q HA 0.514 4.859 4.340 0.010 0.000 0.252 207 Q C 0.189 176.110 176.000 -0.133 0.000 0.915 207 Q CA -0.313 55.419 55.803 -0.118 0.000 0.915 207 Q CB 1.585 30.266 28.738 -0.096 0.000 1.204 207 Q HN 0.482 nan 8.270 nan 0.000 0.421 208 I N 2.413 122.931 120.570 -0.086 0.000 2.648 208 I HA -0.077 4.099 4.170 0.010 0.000 0.284 208 I C 0.380 176.449 176.117 -0.079 0.000 1.153 208 I CA 0.623 61.912 61.300 -0.018 0.000 1.426 208 I CB 0.379 38.427 38.000 0.081 0.000 1.381 208 I HN 0.323 nan 8.210 nan 0.000 0.571 209 Q N 6.958 126.782 119.800 0.040 0.000 2.321 209 Q HA 0.631 4.976 4.340 0.010 0.000 0.270 209 Q C -1.280 174.726 176.000 0.010 0.000 1.032 209 Q CA -0.600 55.163 55.803 -0.066 0.000 0.784 209 Q CB 2.509 31.291 28.738 0.075 0.000 1.264 209 Q HN 0.532 nan 8.270 nan 0.000 0.448 210 F N -2.427 117.443 119.950 -0.132 0.000 2.773 210 F HA 0.417 4.949 4.527 0.009 0.000 0.314 210 F C -0.162 175.476 175.800 -0.271 0.000 1.160 210 F CA -0.956 56.947 58.000 -0.162 0.000 0.920 210 F CB 0.865 39.814 39.000 -0.085 0.000 1.323 210 F HN 0.413 nan 8.300 nan 0.000 0.457 211 H N 0.320 119.585 119.070 0.324 0.000 2.520 211 H HA 0.195 4.757 4.556 0.010 0.000 0.279 211 H C 1.819 177.278 175.328 0.218 0.000 0.990 211 H CA 2.555 58.705 56.048 0.171 0.000 1.288 211 H CB 0.947 30.765 29.762 0.093 0.000 1.446 211 H HN 1.019 nan 8.280 nan 0.000 0.538 212 V N -1.757 118.424 119.914 0.445 0.000 0.392 212 V HA -0.290 3.836 4.120 0.010 0.000 0.092 212 V C 1.806 177.943 176.094 0.072 0.000 2.721 212 V CA 1.572 63.990 62.300 0.198 0.000 3.803 212 V CB -1.212 30.721 31.823 0.183 0.000 1.060 212 V HN 0.342 nan 8.190 nan 0.000 1.116 213 R N 1.541 122.109 120.500 0.113 0.000 2.237 213 R HA -0.036 4.310 4.340 0.010 0.000 0.219 213 R C 1.364 177.688 176.300 0.041 0.000 1.080 213 R CA 1.951 58.088 56.100 0.062 0.000 0.995 213 R CB -0.612 29.715 30.300 0.045 0.000 0.875 213 R HN 0.901 nan 8.270 nan 0.000 0.462 214 D N -0.180 120.256 120.400 0.060 0.000 2.441 214 D HA -0.014 4.631 4.640 0.010 0.000 0.210 214 D C 0.388 176.654 176.300 -0.056 0.000 1.102 214 D CA -0.359 53.658 54.000 0.029 0.000 0.840 214 D CB 0.144 40.998 40.800 0.091 0.000 0.990 214 D HN 0.025 nan 8.370 nan 0.000 0.505 215 L N 2.630 123.750 121.223 -0.173 0.000 2.578 215 L HA 0.002 4.348 4.340 0.010 0.000 0.279 215 L C 0.361 177.117 176.870 -0.189 0.000 1.227 215 L CA 0.264 54.876 54.840 -0.381 0.000 0.900 215 L CB 0.318 41.979 42.059 -0.663 0.000 1.144 215 L HN -0.114 nan 8.230 nan 0.000 0.496 216 D N 4.222 124.538 120.400 -0.141 0.000 2.390 216 D HA 0.015 4.661 4.640 0.010 0.000 0.249 216 D C -0.483 175.808 176.300 -0.015 0.000 1.144 216 D CA -0.039 53.936 54.000 -0.042 0.000 0.880 216 D CB 0.914 41.716 40.800 0.003 0.000 1.182 216 D HN 0.562 nan 8.370 nan 0.000 0.451 217 Q N 2.752 122.561 119.800 0.015 0.000 2.155 217 Q HA 0.240 4.586 4.340 0.010 0.000 0.273 217 Q C 0.405 176.455 176.000 0.084 0.000 0.857 217 Q CA -0.253 55.576 55.803 0.042 0.000 1.116 217 Q CB 1.372 30.120 28.738 0.017 0.000 1.209 217 Q HN 0.578 nan 8.270 nan 0.000 0.460 218 G N 0.320 109.186 108.800 0.111 0.000 4.547 218 G HA2 0.194 4.159 3.960 0.010 0.000 0.301 218 G HA3 0.194 4.159 3.960 0.010 0.000 0.301 218 G C -0.697 174.292 174.900 0.149 0.000 1.240 218 G CA -0.216 44.945 45.100 0.103 0.000 0.970 218 G HN 0.153 nan 8.290 nan 0.000 0.574 219 F N 3.018 123.014 119.950 0.077 0.000 2.411 219 F HA 0.420 4.952 4.527 0.008 0.000 0.350 219 F C 0.102 175.954 175.800 0.087 0.000 1.114 219 F CA -1.351 56.714 58.000 0.109 0.000 1.135 219 F CB 1.096 40.232 39.000 0.226 0.000 1.120 219 F HN 0.233 nan 8.300 nan 0.000 0.495 220 N N 4.911 123.276 118.700 -0.559 0.000 2.804 220 N HA 0.477 5.223 4.740 0.010 0.000 0.251 220 N C -0.524 174.673 175.510 -0.522 0.000 1.250 220 N CA -0.426 52.412 53.050 -0.355 0.000 0.820 220 N CB 1.285 39.662 38.487 -0.183 0.000 1.156 220 N HN 0.768 nan 8.380 nan 0.000 0.512 221 G N 0.229 108.727 108.800 -0.504 0.000 2.815 221 G HA2 0.584 4.550 3.960 0.010 0.000 0.305 221 G HA3 0.584 4.550 3.960 0.010 0.000 0.305 221 G C -0.788 174.173 174.900 0.101 0.000 1.277 221 G CA -0.493 44.459 45.100 -0.246 0.000 0.795 221 G HN 0.325 nan 8.290 nan 0.000 0.528 222 T N -2.084 112.548 114.554 0.130 0.000 2.912 222 T HA 0.457 4.812 4.350 0.010 0.000 0.280 222 T C 1.315 176.075 174.700 0.099 0.000 0.989 222 T CA -0.389 61.751 62.100 0.066 0.000 0.995 222 T CB 2.136 70.965 68.868 -0.066 0.000 1.077 222 T HN 0.459 nan 8.240 nan 0.000 0.531 223 R N 0.496 120.956 120.500 -0.067 0.000 2.081 223 R HA -0.084 4.262 4.340 0.010 0.000 0.235 223 R C 2.251 178.399 176.300 -0.252 0.000 1.131 223 R CA 2.067 58.062 56.100 -0.173 0.000 0.960 223 R CB -1.030 29.151 30.300 -0.197 0.000 0.856 223 R HN 0.933 nan 8.270 nan 0.000 0.436 224 E N -0.007 119.812 120.200 -0.634 0.000 2.058 224 E HA -0.246 4.109 4.350 0.010 0.000 0.194 224 E C 1.614 178.061 176.600 -0.255 0.000 0.997 224 E CA 1.662 57.533 56.400 -0.882 0.000 0.801 224 E CB -0.048 28.892 29.700 -1.267 0.000 0.746 224 E HN 0.425 nan 8.360 nan 0.000 0.450 225 E N -0.109 120.029 120.200 -0.104 0.000 2.051 225 E HA -0.198 4.158 4.350 0.010 0.000 0.192 225 E C 1.452 178.139 176.600 0.145 0.000 0.991 225 E CA 1.574 58.012 56.400 0.063 0.000 0.799 225 E CB -0.367 29.425 29.700 0.154 0.000 0.748 225 E HN 0.424 nan 8.360 nan 0.000 0.449 226 W N 0.889 122.189 121.300 0.001 0.000 2.321 226 W HA -0.291 4.372 4.660 0.005 0.000 0.306 226 W C 2.229 178.689 176.519 -0.099 0.000 1.217 226 W CA 2.290 59.498 57.345 -0.228 0.000 1.257 226 W CB -0.305 28.874 29.460 -0.469 0.000 1.145 226 W HN 0.124 nan 8.180 nan 0.000 0.509 227 A N 0.642 123.616 122.820 0.257 0.000 1.845 227 A HA -0.189 4.136 4.320 0.010 0.000 0.215 227 A C 1.993 179.657 177.584 0.134 0.000 1.195 227 A CA 3.254 55.444 52.037 0.254 0.000 0.616 227 A CB -1.652 17.469 19.000 0.201 0.000 0.832 227 A HN 0.245 nan 8.150 nan 0.000 0.443 228 K N -0.444 119.999 120.400 0.072 0.000 2.160 228 K HA -0.150 4.176 4.320 0.010 0.000 0.206 228 K C 2.399 179.008 176.600 0.015 0.000 1.047 228 K CA 2.335 58.651 56.287 0.049 0.000 0.930 228 K CB -1.309 31.209 32.500 0.030 0.000 0.720 228 K HN 0.551 nan 8.250 nan 0.000 0.450 229 S N -1.059 114.621 115.700 -0.034 0.000 2.357 229 S HA -0.128 4.348 4.470 0.010 0.000 0.221 229 S C 1.954 176.473 174.600 -0.135 0.000 1.031 229 S CA 1.431 59.577 58.200 -0.090 0.000 0.982 229 S CB -0.497 62.621 63.200 -0.137 0.000 0.853 229 S HN 0.681 nan 8.310 nan 0.000 0.458 230 Y N 1.479 121.563 120.300 -0.359 0.000 2.181 230 Y HA -0.064 4.490 4.550 0.007 0.000 0.288 230 Y C 1.933 177.855 175.900 0.036 0.000 1.146 230 Y CA 1.450 59.382 58.100 -0.280 0.000 1.164 230 Y CB -0.623 37.553 38.460 -0.473 0.000 0.982 230 Y HN 0.263 nan 8.280 nan 0.000 0.515 231 L N 1.070 122.252 121.223 -0.069 0.000 2.079 231 L HA -0.202 4.143 4.340 0.010 0.000 0.210 231 L C 2.502 179.371 176.870 -0.002 0.000 1.081 231 L CA 1.906 56.731 54.840 -0.025 0.000 0.752 231 L CB -1.085 41.029 42.059 0.091 0.000 0.896 231 L HN 0.282 nan 8.230 nan 0.000 0.433 232 K N -1.669 118.724 120.400 -0.011 0.000 2.025 232 K HA -0.255 4.071 4.320 0.010 0.000 0.207 232 K C 2.307 178.914 176.600 0.012 0.000 1.049 232 K CA 1.445 57.738 56.287 0.011 0.000 0.933 232 K CB -0.181 32.326 32.500 0.012 0.000 0.714 232 K HN 0.349 nan 8.250 nan 0.000 0.438 233 H N -0.419 118.572 119.070 -0.133 0.000 2.352 233 H HA -0.172 4.389 4.556 0.009 0.000 0.299 233 H C 1.713 176.981 175.328 -0.099 0.000 1.097 233 H CA 2.184 58.158 56.048 -0.124 0.000 1.311 233 H CB -0.375 29.290 29.762 -0.162 0.000 1.377 233 H HN 0.312 nan 8.280 nan 0.000 0.504 234 F N -0.083 119.609 119.950 -0.430 0.000 2.146 234 F HA -0.144 4.389 4.527 0.010 0.000 0.298 234 F C 2.139 177.887 175.800 -0.086 0.000 1.096 234 F CA 1.420 59.221 58.000 -0.330 0.000 1.275 234 F CB -0.356 38.397 39.000 -0.411 0.000 1.008 234 F HN 0.062 nan 8.300 nan 0.000 0.480 235 V N 0.415 120.286 119.914 -0.071 0.000 2.307 235 V HA -0.294 3.832 4.120 0.010 0.000 0.245 235 V C 2.665 178.645 176.094 -0.188 0.000 1.045 235 V CA 2.253 64.473 62.300 -0.133 0.000 1.024 235 V CB -1.448 30.375 31.823 0.000 0.000 0.651 235 V HN 0.628 nan 8.190 nan 0.000 0.449 236 T N -2.280 112.192 114.554 -0.137 0.000 2.746 236 T HA -0.248 4.108 4.350 0.010 0.000 0.267 236 T C 1.877 176.476 174.700 -0.167 0.000 1.039 236 T CA 1.262 63.289 62.100 -0.122 0.000 1.142 236 T CB -0.313 68.521 68.868 -0.057 0.000 0.866 236 T HN 0.333 nan 8.240 nan 0.000 0.444 237 Q N 1.108 120.781 119.800 -0.213 0.000 2.167 237 Q HA 0.236 4.582 4.340 0.010 0.000 0.202 237 Q C 2.704 178.562 176.000 -0.237 0.000 0.970 237 Q CA 1.567 57.284 55.803 -0.143 0.000 0.855 237 Q CB -0.947 27.720 28.738 -0.118 0.000 0.911 237 Q HN 0.760 nan 8.270 nan 0.000 0.438 238 A N 0.779 123.357 122.820 -0.403 0.000 1.969 238 A HA -0.197 4.128 4.320 0.010 0.000 0.218 238 A C 2.024 179.234 177.584 -0.624 0.000 1.169 238 A CA 1.561 53.088 52.037 -0.851 0.000 0.635 238 A CB -0.374 18.161 19.000 -0.775 0.000 0.810 238 A HN 0.445 nan 8.150 nan 0.000 0.445 239 E N -0.727 119.246 120.200 -0.379 0.000 2.047 239 E HA -0.209 4.147 4.350 0.010 0.000 0.191 239 E C 2.081 178.531 176.600 -0.250 0.000 0.987 239 E CA 1.020 57.260 56.400 -0.267 0.000 0.799 239 E CB -0.122 29.472 29.700 -0.176 0.000 0.752 239 E HN 0.536 nan 8.360 nan 0.000 0.449 240 Q N 0.504 120.166 119.800 -0.229 0.000 2.030 240 Q HA -0.205 4.140 4.340 0.010 0.000 0.204 240 Q C 2.285 178.149 176.000 -0.227 0.000 0.986 240 Q CA 1.474 57.173 55.803 -0.173 0.000 0.843 240 Q CB -0.534 28.139 28.738 -0.109 0.000 0.904 240 Q HN 0.097 nan 8.270 nan 0.000 0.420 241 R N 0.992 121.261 120.500 -0.384 0.000 2.103 241 R HA -0.127 4.219 4.340 0.010 0.000 0.242 241 R C 2.030 178.129 176.300 -0.335 0.000 1.142 241 R CA 1.790 57.611 56.100 -0.464 0.000 0.960 241 R CB -0.862 28.762 30.300 -1.126 0.000 0.858 241 R HN 0.264 nan 8.270 nan 0.000 0.439 242 A N 0.407 123.013 122.820 -0.357 0.000 1.940 242 A HA -0.117 4.209 4.320 0.010 0.000 0.219 242 A C 2.073 179.573 177.584 -0.140 0.000 1.176 242 A CA 1.569 53.467 52.037 -0.231 0.000 0.631 242 A CB -0.466 18.398 19.000 -0.227 0.000 0.814 242 A HN 0.305 nan 8.150 nan 0.000 0.446 243 I N -0.156 120.329 120.570 -0.141 0.000 2.286 243 I HA -0.111 4.064 4.170 0.010 0.000 0.245 243 I C 2.527 178.590 176.117 -0.089 0.000 1.104 243 I CA 1.449 62.691 61.300 -0.098 0.000 1.397 243 I CB -1.469 36.476 38.000 -0.092 0.000 1.072 243 I HN 0.213 nan 8.210 nan 0.000 0.417 244 S N 0.786 116.423 115.700 -0.104 0.000 2.368 244 S HA -0.159 4.317 4.470 0.010 0.000 0.225 244 S C 2.059 176.578 174.600 -0.136 0.000 1.030 244 S CA 1.322 59.458 58.200 -0.107 0.000 0.999 244 S CB -0.212 62.937 63.200 -0.085 0.000 0.844 244 S HN 0.366 nan 8.310 nan 0.000 0.459 245 M N 0.710 120.281 119.600 -0.048 0.000 2.080 245 M HA -0.121 4.365 4.480 0.010 0.000 0.260 245 M C 1.873 178.208 176.300 0.058 0.000 1.068 245 M CA 1.312 56.678 55.300 0.110 0.000 1.109 245 M CB -0.666 32.070 32.600 0.227 0.000 1.342 245 M HN 0.258 nan 8.290 nan 0.000 0.405 246 I N 0.703 121.282 120.570 0.015 0.000 2.179 246 I HA -0.272 3.904 4.170 0.010 0.000 0.242 246 I C 1.698 177.804 176.117 -0.019 0.000 1.088 246 I CA 1.844 63.155 61.300 0.018 0.000 1.357 246 I CB -1.497 36.498 38.000 -0.008 0.000 1.051 246 I HN 0.260 nan 8.210 nan 0.000 0.409 247 D N 0.270 120.626 120.400 -0.073 0.000 2.219 247 D HA -0.171 4.475 4.640 0.010 0.000 0.205 247 D C 2.257 178.468 176.300 -0.149 0.000 0.970 247 D CA 1.083 55.026 54.000 -0.096 0.000 0.851 247 D CB 0.022 40.763 40.800 -0.099 0.000 0.943 247 D HN 0.325 nan 8.370 nan 0.000 0.488 248 K N -1.155 119.084 120.400 -0.269 0.000 2.287 248 K HA 0.074 4.399 4.320 0.010 0.000 0.199 248 K C 0.805 177.216 176.600 -0.316 0.000 1.061 248 K CA 0.296 56.317 56.287 -0.444 0.000 0.976 248 K CB 0.261 32.270 32.500 -0.818 0.000 0.898 248 K HN -0.018 nan 8.250 nan 0.000 0.492 249 F N -0.336 119.723 119.950 0.182 0.000 2.731 249 F HA 0.159 4.692 4.527 0.009 0.000 0.298 249 F C 1.461 177.474 175.800 0.354 0.000 1.106 249 F CA -0.166 58.019 58.000 0.308 0.000 1.329 249 F CB 0.360 39.445 39.000 0.141 0.000 1.100 249 F HN -0.190 nan 8.300 nan 0.000 0.592 250 V N -0.250 119.871 119.914 0.345 0.000 2.635 250 V HA -0.040 4.086 4.120 0.010 0.000 0.233 250 V C 2.128 178.347 176.094 0.209 0.000 1.097 250 V CA 0.660 63.117 62.300 0.262 0.000 1.134 250 V CB -0.541 31.370 31.823 0.146 0.000 0.841 250 V HN -0.027 nan 8.190 nan 0.000 0.496 251 K N 0.765 121.218 120.400 0.088 0.000 2.034 251 K HA -0.203 4.123 4.320 0.010 0.000 0.214 251 K C -0.224 176.352 176.600 -0.040 0.000 1.051 251 K CA 2.391 58.688 56.287 0.016 0.000 0.931 251 K CB -1.400 31.084 32.500 -0.027 0.000 0.715 251 K HN 0.416 nan 8.250 nan 0.000 0.446 252 P HA -0.102 nan 4.420 nan 0.000 0.230 252 P C 0.398 177.456 177.300 -0.403 0.000 1.158 252 P CA 1.069 63.965 63.100 -0.339 0.000 0.769 252 P CB 0.110 31.501 31.700 -0.514 0.000 0.807 253 F N -1.276 118.769 119.950 0.157 0.000 2.704 253 F HA 0.222 4.754 4.527 0.009 0.000 0.304 253 F C 1.927 177.867 175.800 0.233 0.000 1.094 253 F CA -0.024 58.154 58.000 0.297 0.000 1.275 253 F CB -0.105 39.033 39.000 0.231 0.000 1.073 253 F HN -0.264 nan 8.300 nan 0.000 0.586 254 K N 1.492 122.015 120.400 0.205 0.000 2.063 254 K HA -0.203 4.122 4.320 0.010 0.000 0.208 254 K C 2.023 178.645 176.600 0.036 0.000 1.048 254 K CA 1.591 57.948 56.287 0.116 0.000 0.928 254 K CB -0.272 32.259 32.500 0.052 0.000 0.713 254 K HN 0.356 nan 8.250 nan 0.000 0.442 255 K N -0.106 120.230 120.400 -0.107 0.000 2.442 255 K HA -0.179 4.147 4.320 0.010 0.000 0.199 255 K C 1.095 177.561 176.600 -0.223 0.000 1.044 255 K CA 1.500 57.650 56.287 -0.228 0.000 0.941 255 K CB -0.208 32.055 32.500 -0.395 0.000 0.759 255 K HN 0.206 nan 8.250 nan 0.000 0.472 256 Y N 1.098 121.437 120.300 0.066 0.000 2.509 256 Y HA 0.187 4.743 4.550 0.009 0.000 0.270 256 Y C 2.020 177.955 175.900 0.058 0.000 1.103 256 Y CA -0.001 58.141 58.100 0.070 0.000 1.278 256 Y CB 0.123 38.650 38.460 0.112 0.000 1.087 256 Y HN 0.092 nan 8.280 nan 0.000 0.542 257 I N -3.609 117.081 120.570 0.201 0.000 3.790 257 I HA 0.325 4.501 4.170 0.010 0.000 0.305 257 I C 1.162 177.323 176.117 0.074 0.000 1.253 257 I CA -0.059 61.316 61.300 0.126 0.000 1.355 257 I CB -0.719 37.354 38.000 0.121 0.000 1.137 257 I HN -0.077 nan 8.210 nan 0.000 0.435 258 L N 0.000 121.257 121.223 0.056 0.000 2.949 258 L HA 0.000 4.346 4.340 0.010 0.000 0.249 258 L CA 0.000 54.858 54.840 0.030 0.000 0.813 258 L CB 0.000 42.069 42.059 0.017 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502