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 2are_1_B DATA FIRST_RESID 1 DATA SEQUENCE QDSLSFGFPT FPSDQKNLIF QGDAQIKNNA VQLTKTDSNG NPVASTVGRI DATA SEQUENCE LFSAQVHLWE KSSSRVANFQ SQFSFSLKSP LSNGADGIAF FIAPPDTTIP DATA SEQUENCE SGSGGGLLGL FAPGTAQNTS ANQVIAVEFD TFYAQDSNTW DPNYPHIGID DATA SEQUENCE VNSIRSVKTV KWDRRDGQSL NVLVTFNPST RNLDVVATYS DGTRYEVSYE DATA SEQUENCE VDVRSVLPEW VRVGFSAASG EQYQTHTLES WSFTSTLLYT 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.111 176.000 0.185 0.000 1.003 1 Q CA 0.000 55.935 55.803 0.221 0.000 1.022 1 Q CB 0.000 28.848 28.738 0.184 0.000 1.108 2 D N 0.495 120.962 120.400 0.112 0.000 2.234 2 D HA 0.083 4.817 4.640 0.157 0.000 0.205 2 D C -0.245 176.073 176.300 0.031 0.000 0.962 2 D CA 1.099 55.120 54.000 0.035 0.000 0.855 2 D CB 0.519 41.319 40.800 -0.001 0.000 0.951 2 D HN 0.397 nan 8.370 nan 0.000 0.500 3 S N -0.383 115.354 115.700 0.062 0.000 2.526 3 S HA 0.658 5.222 4.470 0.157 0.000 0.293 3 S C -0.987 173.671 174.600 0.095 0.000 1.092 3 S CA -0.744 57.490 58.200 0.057 0.000 0.980 3 S CB 2.522 65.740 63.200 0.029 0.000 1.048 3 S HN 0.076 nan 8.310 nan 0.000 0.483 4 L N 1.855 123.139 121.223 0.103 0.000 2.513 4 L HA 0.841 5.274 4.340 0.157 0.000 0.261 4 L C -0.991 175.933 176.870 0.089 0.000 0.945 4 L CA 0.174 55.105 54.840 0.152 0.000 0.848 4 L CB 2.102 44.319 42.059 0.262 0.000 1.334 4 L HN 0.676 nan 8.230 nan 0.000 0.407 5 S N 3.358 119.093 115.700 0.059 0.000 2.541 5 S HA 0.933 5.497 4.470 0.157 0.000 0.271 5 S C -1.568 172.996 174.600 -0.060 0.000 1.133 5 S CA -0.383 57.755 58.200 -0.102 0.000 0.876 5 S CB 1.027 64.158 63.200 -0.115 0.000 1.105 5 S HN 0.781 nan 8.310 nan 0.000 0.470 6 F N 0.051 119.858 119.950 -0.238 0.000 2.678 6 F HA 0.872 5.490 4.527 0.150 0.000 0.308 6 F C -0.291 175.286 175.800 -0.371 0.000 1.118 6 F CA -0.743 57.031 58.000 -0.377 0.000 0.959 6 F CB 1.047 39.653 39.000 -0.657 0.000 1.305 6 F HN 0.747 nan 8.300 nan 0.000 0.443 7 G N 1.097 109.797 108.800 -0.167 0.000 2.687 7 G HA2 0.627 4.680 3.960 0.157 0.000 0.301 7 G HA3 0.627 4.680 3.960 0.157 0.000 0.301 7 G C -2.346 172.410 174.900 -0.240 0.000 1.416 7 G CA -0.712 44.301 45.100 -0.144 0.000 1.005 7 G HN 0.529 nan 8.290 nan 0.000 0.509 8 F N 2.933 122.843 119.950 -0.068 0.000 2.359 8 F HA 0.351 4.987 4.527 0.182 0.000 0.370 8 F C -1.661 173.987 175.800 -0.254 0.000 1.077 8 F CA -2.105 55.740 58.000 -0.257 0.000 1.136 8 F CB 2.785 41.405 39.000 -0.633 0.000 1.387 8 F HN 0.298 nan 8.300 nan 0.000 0.468 9 P HA -0.043 nan 4.420 nan 0.000 0.221 9 P C 0.300 177.600 177.300 0.000 0.000 1.150 9 P CA 1.203 64.311 63.100 0.013 0.000 0.800 9 P CB 0.248 31.954 31.700 0.010 0.000 0.787 10 T N -5.003 109.515 114.554 -0.060 0.000 2.787 10 T HA 0.555 4.999 4.350 0.157 0.000 0.297 10 T C -1.317 173.307 174.700 -0.125 0.000 1.221 10 T CA -0.727 61.369 62.100 -0.007 0.000 1.006 10 T CB 0.885 69.803 68.868 0.084 0.000 1.328 10 T HN -0.289 nan 8.240 nan 0.000 0.509 11 F N 1.401 121.474 119.950 0.204 0.000 2.451 11 F HA 0.480 5.115 4.527 0.179 0.000 0.367 11 F C -2.572 173.335 175.800 0.178 0.000 1.100 11 F CA -2.114 56.016 58.000 0.217 0.000 1.171 11 F CB 1.403 40.485 39.000 0.138 0.000 1.405 11 F HN 0.292 nan 8.300 nan 0.000 0.482 12 P HA 0.087 nan 4.420 nan 0.000 0.269 12 P C 0.685 178.116 177.300 0.218 0.000 1.215 12 P CA 0.261 63.488 63.100 0.211 0.000 0.780 12 P CB 0.934 32.731 31.700 0.163 0.000 0.898 13 S N -0.001 115.790 115.700 0.150 0.000 2.419 13 S HA -0.130 4.434 4.470 0.157 0.000 0.235 13 S C 0.645 175.317 174.600 0.119 0.000 1.019 13 S CA 1.332 59.602 58.200 0.117 0.000 0.982 13 S CB -0.911 62.328 63.200 0.065 0.000 0.789 13 S HN 0.668 nan 8.310 nan 0.000 0.490 14 D N 2.153 122.630 120.400 0.127 0.000 2.483 14 D HA 0.157 4.890 4.640 0.157 0.000 0.220 14 D C -0.224 176.177 176.300 0.168 0.000 1.173 14 D CA -0.239 53.832 54.000 0.118 0.000 0.964 14 D CB 0.085 40.937 40.800 0.088 0.000 1.046 14 D HN 0.006 nan 8.370 nan 0.000 0.517 15 Q N 1.504 121.428 119.800 0.207 0.000 2.282 15 Q HA 0.311 4.745 4.340 0.157 0.000 0.260 15 Q C 0.561 176.684 176.000 0.205 0.000 0.964 15 Q CA -0.640 55.328 55.803 0.274 0.000 0.880 15 Q CB 2.581 31.569 28.738 0.416 0.000 1.286 15 Q HN 0.315 nan 8.270 nan 0.000 0.445 16 K N 0.730 121.226 120.400 0.159 0.000 2.474 16 K HA 0.201 4.615 4.320 0.157 0.000 0.202 16 K C 0.258 176.864 176.600 0.010 0.000 1.248 16 K CA 0.172 56.506 56.287 0.078 0.000 0.946 16 K CB 0.819 33.344 32.500 0.042 0.000 1.102 16 K HN 0.376 nan 8.250 nan 0.000 0.541 17 N N 0.986 119.683 118.700 -0.004 0.000 2.251 17 N HA 0.171 5.005 4.740 0.157 0.000 0.217 17 N C -0.221 175.113 175.510 -0.292 0.000 1.124 17 N CA 0.106 53.015 53.050 -0.234 0.000 0.843 17 N CB 0.945 39.199 38.487 -0.388 0.000 1.024 17 N HN 0.076 nan 8.380 nan 0.000 0.501 18 L N 0.965 122.117 121.223 -0.118 0.000 2.329 18 L HA 0.543 4.977 4.340 0.157 0.000 0.279 18 L C -0.045 176.637 176.870 -0.313 0.000 1.014 18 L CA -0.702 53.978 54.840 -0.267 0.000 0.814 18 L CB 2.160 43.943 42.059 -0.461 0.000 1.257 18 L HN -0.189 nan 8.230 nan 0.000 0.424 19 I N 2.598 122.977 120.570 -0.318 0.000 2.304 19 I HA 0.263 4.527 4.170 0.157 0.000 0.291 19 I C -0.734 175.227 176.117 -0.259 0.000 1.018 19 I CA -0.169 61.023 61.300 -0.178 0.000 1.260 19 I CB 0.816 38.743 38.000 -0.121 0.000 1.390 19 I HN 0.319 nan 8.210 nan 0.000 0.475 20 F N 5.105 125.038 119.950 -0.028 0.000 2.408 20 F HA 0.439 5.085 4.527 0.198 0.000 0.344 20 F C 0.392 176.175 175.800 -0.028 0.000 1.112 20 F CA -0.337 57.645 58.000 -0.030 0.000 1.096 20 F CB 1.092 40.072 39.000 -0.033 0.000 1.129 20 F HN 0.381 nan 8.300 nan 0.000 0.486 21 Q N 1.624 121.503 119.800 0.132 0.000 2.394 21 Q HA 0.617 5.051 4.340 0.157 0.000 0.273 21 Q C 0.445 176.474 176.000 0.049 0.000 1.089 21 Q CA -0.557 55.285 55.803 0.066 0.000 0.812 21 Q CB 2.479 31.231 28.738 0.024 0.000 1.353 21 Q HN 0.905 nan 8.270 nan 0.000 0.438 22 G N 2.173 110.986 108.800 0.022 0.000 2.550 22 G HA2 -0.306 3.748 3.960 0.157 0.000 0.277 22 G HA3 -0.306 3.748 3.960 0.157 0.000 0.277 22 G C -0.070 174.836 174.900 0.011 0.000 1.190 22 G CA 0.308 45.410 45.100 0.004 0.000 0.971 22 G HN 0.743 nan 8.290 nan 0.000 0.559 23 D N 1.870 122.271 120.400 0.003 0.000 2.340 23 D HA 0.413 5.147 4.640 0.157 0.000 0.220 23 D C 1.511 177.819 176.300 0.014 0.000 1.039 23 D CA 0.904 54.903 54.000 -0.001 0.000 0.866 23 D CB -0.202 40.593 40.800 -0.009 0.000 0.913 23 D HN 0.880 nan 8.370 nan 0.000 0.523 24 A N 1.457 124.311 122.820 0.057 0.000 2.540 24 A HA 0.278 4.692 4.320 0.157 0.000 0.239 24 A C 0.531 178.178 177.584 0.105 0.000 1.061 24 A CA 0.264 52.369 52.037 0.113 0.000 0.758 24 A CB 0.128 19.239 19.000 0.185 0.000 0.991 24 A HN 0.231 nan 8.150 nan 0.000 0.502 25 Q N 1.318 121.145 119.800 0.044 0.000 2.633 25 Q HA 0.545 4.979 4.340 0.157 0.000 0.289 25 Q C -1.555 174.424 176.000 -0.034 0.000 0.940 25 Q CA -1.055 54.665 55.803 -0.138 0.000 0.785 25 Q CB 0.799 29.427 28.738 -0.184 0.000 1.467 25 Q HN 0.430 nan 8.270 nan 0.000 0.401 26 I N 1.526 122.051 120.570 -0.075 0.000 2.395 26 I HA 0.404 4.668 4.170 0.157 0.000 0.289 26 I C -0.493 175.629 176.117 0.008 0.000 1.023 26 I CA -0.276 61.039 61.300 0.025 0.000 1.350 26 I CB 1.001 39.056 38.000 0.090 0.000 1.409 26 I HN 0.550 nan 8.210 nan 0.000 0.507 27 K N 4.361 124.783 120.400 0.035 0.000 2.535 27 K HA 0.328 4.742 4.320 0.157 0.000 0.251 27 K C -0.251 176.385 176.600 0.060 0.000 0.942 27 K CA -0.928 55.380 56.287 0.034 0.000 0.798 27 K CB 1.778 34.290 32.500 0.019 0.000 1.267 27 K HN 0.728 nan 8.250 nan 0.000 0.434 28 N N 3.016 121.753 118.700 0.062 0.000 2.725 28 N HA -0.215 4.619 4.740 0.157 0.000 0.251 28 N C -0.348 175.225 175.510 0.104 0.000 1.031 28 N CA 1.116 54.209 53.050 0.073 0.000 0.720 28 N CB -1.135 37.389 38.487 0.062 0.000 0.930 28 N HN 0.884 nan 8.380 nan 0.000 0.543 29 N N -3.367 115.411 118.700 0.130 0.000 2.741 29 N HA -0.223 4.611 4.740 0.157 0.000 0.251 29 N C -0.027 175.640 175.510 0.262 0.000 1.112 29 N CA 1.508 54.671 53.050 0.187 0.000 0.750 29 N CB -1.178 37.400 38.487 0.153 0.000 1.119 29 N HN 0.789 nan 8.380 nan 0.000 0.561 30 A N -0.802 122.144 122.820 0.210 0.000 2.527 30 A HA 0.738 5.152 4.320 0.157 0.000 0.293 30 A C -0.209 177.393 177.584 0.029 0.000 1.117 30 A CA -0.489 51.667 52.037 0.197 0.000 0.723 30 A CB 1.839 20.925 19.000 0.142 0.000 1.313 30 A HN -0.028 nan 8.150 nan 0.000 0.411 31 V N 2.338 122.134 119.914 -0.196 0.000 2.406 31 V HA 0.273 4.487 4.120 0.157 0.000 0.272 31 V C -0.466 175.563 176.094 -0.109 0.000 1.043 31 V CA -0.413 61.740 62.300 -0.246 0.000 0.915 31 V CB 1.161 32.648 31.823 -0.560 0.000 0.988 31 V HN 0.770 nan 8.190 nan 0.000 0.466 32 Q N 4.822 124.604 119.800 -0.030 0.000 2.421 32 Q HA 0.379 4.813 4.340 0.157 0.000 0.242 32 Q C 0.779 176.786 176.000 0.011 0.000 1.024 32 Q CA -0.132 55.676 55.803 0.008 0.000 0.891 32 Q CB 1.591 30.341 28.738 0.020 0.000 1.222 32 Q HN 0.693 nan 8.270 nan 0.000 0.483 33 L N 0.885 122.113 121.223 0.009 0.000 2.093 33 L HA -0.086 4.348 4.340 0.157 0.000 0.208 33 L C 1.131 178.011 176.870 0.017 0.000 1.085 33 L CA 1.097 55.934 54.840 -0.005 0.000 0.755 33 L CB -0.134 41.895 42.059 -0.051 0.000 0.904 33 L HN 0.481 nan 8.230 nan 0.000 0.435 34 T N -2.499 112.099 114.554 0.074 0.000 2.925 34 T HA 0.299 4.743 4.350 0.157 0.000 0.285 34 T C -0.279 174.456 174.700 0.059 0.000 1.021 34 T CA -0.918 61.231 62.100 0.081 0.000 1.042 34 T CB 2.275 71.260 68.868 0.195 0.000 1.037 34 T HN -0.060 nan 8.240 nan 0.000 0.481 35 K N 1.303 121.719 120.400 0.028 0.000 2.436 35 K HA 0.326 4.740 4.320 0.157 0.000 0.275 35 K C -0.042 176.556 176.600 -0.003 0.000 0.999 35 K CA -0.170 56.118 56.287 0.002 0.000 0.980 35 K CB 0.126 32.614 32.500 -0.019 0.000 0.919 35 K HN 0.925 nan 8.250 nan 0.000 0.484 36 T N 0.517 115.065 114.554 -0.011 0.000 2.893 36 T HA 0.294 4.738 4.350 0.157 0.000 0.291 36 T C -0.520 174.163 174.700 -0.029 0.000 1.028 36 T CA -1.124 60.966 62.100 -0.016 0.000 0.995 36 T CB 1.384 70.254 68.868 0.003 0.000 1.051 36 T HN 0.667 nan 8.240 nan 0.000 0.470 37 D N 1.182 121.560 120.400 -0.037 0.000 2.398 37 D HA 0.265 4.999 4.640 0.157 0.000 0.264 37 D C 1.406 177.693 176.300 -0.022 0.000 1.263 37 D CA -0.561 53.417 54.000 -0.036 0.000 1.037 37 D CB -0.275 40.498 40.800 -0.045 0.000 1.101 37 D HN 0.360 nan 8.370 nan 0.000 0.551 38 S N -1.436 114.252 115.700 -0.020 0.000 2.383 38 S HA -0.211 4.353 4.470 0.157 0.000 0.229 38 S C 1.966 176.562 174.600 -0.006 0.000 1.030 38 S CA 1.623 59.816 58.200 -0.013 0.000 1.002 38 S CB -1.362 61.830 63.200 -0.012 0.000 0.829 38 S HN 0.739 nan 8.310 nan 0.000 0.467 39 N N 0.336 119.032 118.700 -0.005 0.000 2.449 39 N HA 0.350 5.184 4.740 0.157 0.000 0.191 39 N C 1.265 176.779 175.510 0.006 0.000 1.161 39 N CA 0.823 53.873 53.050 0.002 0.000 0.863 39 N CB -0.764 37.725 38.487 0.002 0.000 0.980 39 N HN 0.672 nan 8.380 nan 0.000 0.458 40 G N -0.527 108.276 108.800 0.004 0.000 2.148 40 G HA2 -0.253 3.801 3.960 0.157 0.000 0.254 40 G HA3 -0.253 3.801 3.960 0.157 0.000 0.254 40 G C -0.140 174.769 174.900 0.015 0.000 0.981 40 G CA 0.233 45.339 45.100 0.011 0.000 0.670 40 G HN 0.773 nan 8.290 nan 0.000 0.528 41 N N 1.862 120.566 118.700 0.007 0.000 2.524 41 N HA 0.493 5.327 4.740 0.157 0.000 0.283 41 N C -2.260 173.248 175.510 -0.003 0.000 1.142 41 N CA -1.346 51.713 53.050 0.015 0.000 0.984 41 N CB 1.594 40.087 38.487 0.010 0.000 1.155 41 N HN 0.139 nan 8.380 nan 0.000 0.467 42 P HA 0.059 nan 4.420 nan 0.000 0.274 42 P C -0.780 176.392 177.300 -0.214 0.000 1.231 42 P CA -0.246 62.863 63.100 0.015 0.000 0.790 42 P CB 1.120 32.918 31.700 0.163 0.000 0.951 43 V N -1.422 118.327 119.914 -0.275 0.000 3.074 43 V HA 0.890 5.104 4.120 0.157 0.000 0.314 43 V C -0.148 175.704 176.094 -0.403 0.000 1.117 43 V CA -1.389 60.605 62.300 -0.511 0.000 1.014 43 V CB 1.227 32.892 31.823 -0.263 0.000 1.057 43 V HN 0.714 nan 8.190 nan 0.000 0.438 44 A N 1.035 123.603 122.820 -0.420 0.000 2.296 44 A HA 0.663 5.077 4.320 0.157 0.000 0.264 44 A C 0.855 178.417 177.584 -0.036 0.000 1.097 44 A CA 0.333 52.329 52.037 -0.070 0.000 0.811 44 A CB 0.346 19.366 19.000 0.034 0.000 1.072 44 A HN 2.552 nan 8.150 nan 0.000 0.495 45 S N -1.088 114.618 115.700 0.010 0.000 3.572 45 S HA -0.123 4.441 4.470 0.157 0.000 0.394 45 S C -0.059 174.534 174.600 -0.012 0.000 0.923 45 S CA 1.099 59.297 58.200 -0.004 0.000 1.291 45 S CB -1.541 61.651 63.200 -0.013 0.000 0.914 45 S HN 2.353 nan 8.310 nan 0.000 0.545 46 T N 1.613 116.166 114.554 -0.001 0.000 2.916 46 T HA 0.718 5.162 4.350 0.157 0.000 0.305 46 T C -0.923 173.767 174.700 -0.017 0.000 1.119 46 T CA -0.022 62.073 62.100 -0.008 0.000 1.008 46 T CB 1.891 70.759 68.868 -0.000 0.000 1.129 46 T HN 0.750 nan 8.240 nan 0.000 0.480 47 V N 2.023 121.919 119.914 -0.031 0.000 2.888 47 V HA 0.944 5.158 4.120 0.157 0.000 0.309 47 V C 0.317 176.381 176.094 -0.049 0.000 1.114 47 V CA -0.466 61.800 62.300 -0.058 0.000 0.940 47 V CB 2.044 33.828 31.823 -0.065 0.000 1.021 47 V HN 1.295 nan 8.190 nan 0.000 0.426 48 G N 2.919 111.680 108.800 -0.065 0.000 2.742 48 G HA2 0.789 4.843 3.960 0.157 0.000 0.296 48 G HA3 0.789 4.843 3.960 0.157 0.000 0.296 48 G C -1.644 173.230 174.900 -0.044 0.000 1.436 48 G CA -0.797 44.283 45.100 -0.032 0.000 0.928 48 G HN 0.599 nan 8.290 nan 0.000 0.520 49 R N -0.228 120.268 120.500 -0.007 0.000 2.739 49 R HA 0.695 5.129 4.340 0.157 0.000 0.271 49 R C -0.946 175.354 176.300 0.000 0.000 1.010 49 R CA -0.936 55.174 56.100 0.016 0.000 0.897 49 R CB 2.510 32.835 30.300 0.041 0.000 1.236 49 R HN 0.736 nan 8.270 nan 0.000 0.466 50 I N -1.350 119.204 120.570 -0.027 0.000 2.730 50 I HA 0.651 4.915 4.170 0.157 0.000 0.298 50 I C -1.249 174.797 176.117 -0.119 0.000 1.089 50 I CA -1.144 60.050 61.300 -0.176 0.000 1.041 50 I CB 2.163 39.959 38.000 -0.340 0.000 1.235 50 I HN 0.346 nan 8.210 nan 0.000 0.423 51 L N 3.851 124.989 121.223 -0.142 0.000 2.409 51 L HA 0.520 4.954 4.340 0.157 0.000 0.262 51 L C -0.986 175.896 176.870 0.019 0.000 0.992 51 L CA -0.668 54.119 54.840 -0.088 0.000 0.817 51 L CB 2.507 44.485 42.059 -0.136 0.000 1.350 51 L HN 0.566 nan 8.230 nan 0.000 0.411 52 F N 0.549 120.495 119.950 -0.006 0.000 2.429 52 F HA 0.138 4.746 4.527 0.136 0.000 0.348 52 F C 1.432 177.151 175.800 -0.135 0.000 1.109 52 F CA 0.528 58.462 58.000 -0.110 0.000 1.232 52 F CB 1.752 40.567 39.000 -0.309 0.000 1.157 52 F HN 0.561 nan 8.300 nan 0.000 0.564 53 S N 4.108 119.339 115.700 -0.782 0.000 2.368 53 S HA 0.009 4.573 4.470 0.157 0.000 0.225 53 S C 0.939 175.332 174.600 -0.345 0.000 1.030 53 S CA 0.708 58.602 58.200 -0.509 0.000 0.999 53 S CB -0.537 62.355 63.200 -0.513 0.000 0.844 53 S HN 0.827 nan 8.310 nan 0.000 0.459 54 A N 1.700 124.278 122.820 -0.404 0.000 2.440 54 A HA 0.376 4.790 4.320 0.157 0.000 0.251 54 A C 0.066 177.743 177.584 0.155 0.000 1.089 54 A CA -0.293 51.740 52.037 -0.007 0.000 0.779 54 A CB 0.118 19.238 19.000 0.200 0.000 1.022 54 A HN 0.685 nan 8.150 nan 0.000 0.492 55 Q N 0.734 120.611 119.800 0.129 0.000 2.327 55 Q HA 0.404 4.838 4.340 0.157 0.000 0.254 55 Q C -0.651 175.595 176.000 0.410 0.000 0.952 55 Q CA -0.335 55.602 55.803 0.224 0.000 0.884 55 Q CB 1.326 30.156 28.738 0.154 0.000 1.224 55 Q HN 0.521 nan 8.270 nan 0.000 0.422 56 V N 1.798 121.915 119.914 0.339 0.000 2.427 56 V HA 0.096 4.310 4.120 0.157 0.000 0.286 56 V C -0.285 175.897 176.094 0.147 0.000 1.034 56 V CA -0.505 61.961 62.300 0.277 0.000 0.893 56 V CB 1.143 33.080 31.823 0.190 0.000 0.982 56 V HN 0.733 nan 8.190 nan 0.000 0.452 57 H N 3.901 122.808 119.070 -0.271 0.000 2.872 57 H HA 0.197 4.847 4.556 0.155 0.000 0.273 57 H C 0.683 175.789 175.328 -0.370 0.000 1.205 57 H CA -0.694 54.828 56.048 -0.875 0.000 1.342 57 H CB 1.085 30.112 29.762 -1.224 0.000 1.469 57 H HN 0.621 nan 8.280 nan 0.000 0.487 58 L N 7.109 128.276 121.223 -0.093 0.000 2.095 58 L HA 0.050 4.484 4.340 0.157 0.000 0.204 58 L C -0.062 176.903 176.870 0.158 0.000 1.080 58 L CA 0.891 55.784 54.840 0.088 0.000 0.759 58 L CB 0.088 42.263 42.059 0.194 0.000 0.914 58 L HN 0.620 nan 8.230 nan 0.000 0.439 59 W N -1.339 119.837 121.300 -0.207 0.000 3.074 59 W HA 0.503 5.254 4.660 0.152 0.000 0.332 59 W C -1.197 175.130 176.519 -0.320 0.000 1.253 59 W CA -0.924 56.286 57.345 -0.225 0.000 1.180 59 W CB 0.713 30.126 29.460 -0.079 0.000 1.445 59 W HN -0.090 nan 8.180 nan 0.000 0.573 60 E N 2.189 122.328 120.200 -0.103 0.000 2.279 60 E HA 0.152 4.595 4.350 0.157 0.000 0.252 60 E C 0.684 177.320 176.600 0.060 0.000 0.894 60 E CA -0.323 55.954 56.400 -0.206 0.000 0.785 60 E CB 2.342 31.854 29.700 -0.314 0.000 1.237 60 E HN 0.528 nan 8.360 nan 0.000 0.418 61 K N 1.728 122.146 120.400 0.031 0.000 2.001 61 K HA -0.206 4.208 4.320 0.157 0.000 0.214 61 K C 1.903 178.589 176.600 0.142 0.000 1.050 61 K CA 2.303 58.721 56.287 0.218 0.000 0.934 61 K CB -0.091 32.497 32.500 0.146 0.000 0.718 61 K HN 0.524 nan 8.250 nan 0.000 0.443 62 S N 0.012 115.762 115.700 0.083 0.000 2.392 62 S HA -0.182 4.382 4.470 0.157 0.000 0.232 62 S C 1.831 176.486 174.600 0.091 0.000 1.041 62 S CA 1.893 60.142 58.200 0.081 0.000 1.026 62 S CB -0.474 62.767 63.200 0.068 0.000 0.845 62 S HN 0.448 nan 8.310 nan 0.000 0.465 63 S N -0.457 115.291 115.700 0.080 0.000 2.539 63 S HA 0.398 4.962 4.470 0.157 0.000 0.221 63 S C 0.742 175.423 174.600 0.135 0.000 0.987 63 S CA 0.511 58.775 58.200 0.107 0.000 0.929 63 S CB -0.046 63.181 63.200 0.044 0.000 0.832 63 S HN 1.074 nan 8.310 nan 0.000 0.492 64 S N 0.766 116.541 115.700 0.125 0.000 3.635 64 S HA -0.191 4.373 4.470 0.157 0.000 0.328 64 S C 0.036 174.691 174.600 0.092 0.000 1.135 64 S CA 0.405 58.687 58.200 0.136 0.000 0.942 64 S CB -1.491 61.801 63.200 0.153 0.000 0.930 64 S HN 0.805 nan 8.310 nan 0.000 0.512 65 R N -0.097 120.404 120.500 0.003 0.000 2.668 65 R HA 0.772 5.206 4.340 0.157 0.000 0.279 65 R C -0.602 175.701 176.300 0.006 0.000 0.976 65 R CA -0.668 55.371 56.100 -0.101 0.000 0.978 65 R CB 1.863 31.958 30.300 -0.342 0.000 1.133 65 R HN 0.162 nan 8.270 nan 0.000 0.484 66 V N 1.129 121.054 119.914 0.019 0.000 2.841 66 V HA 0.458 4.672 4.120 0.157 0.000 0.310 66 V C -0.317 175.843 176.094 0.109 0.000 1.090 66 V CA -1.118 61.255 62.300 0.122 0.000 0.930 66 V CB 1.930 33.853 31.823 0.167 0.000 1.014 66 V HN 0.960 nan 8.190 nan 0.000 0.425 67 A N 2.877 125.801 122.820 0.172 0.000 2.407 67 A HA 0.506 4.920 4.320 0.157 0.000 0.248 67 A C 0.035 177.784 177.584 0.276 0.000 1.082 67 A CA -0.049 52.100 52.037 0.187 0.000 0.785 67 A CB -0.097 19.036 19.000 0.222 0.000 1.020 67 A HN 0.955 nan 8.150 nan 0.000 0.489 68 N N 0.638 119.421 118.700 0.137 0.000 2.422 68 N HA 0.609 5.443 4.740 0.157 0.000 0.266 68 N C -0.889 174.679 175.510 0.098 0.000 1.007 68 N CA -0.397 52.679 53.050 0.043 0.000 0.941 68 N CB 0.434 38.895 38.487 -0.044 0.000 1.115 68 N HN 0.538 nan 8.380 nan 0.000 0.492 69 F N 0.412 120.396 119.950 0.057 0.000 2.603 69 F HA 0.590 5.218 4.527 0.169 0.000 0.317 69 F C -1.158 174.566 175.800 -0.126 0.000 1.066 69 F CA -0.939 56.982 58.000 -0.131 0.000 0.941 69 F CB 1.429 40.362 39.000 -0.111 0.000 1.291 69 F HN 0.293 nan 8.300 nan 0.000 0.472 70 Q N 1.302 121.073 119.800 -0.049 0.000 2.305 70 Q HA 0.551 4.985 4.340 0.157 0.000 0.271 70 Q C -1.532 174.454 176.000 -0.024 0.000 1.046 70 Q CA -1.100 54.695 55.803 -0.013 0.000 0.798 70 Q CB 2.434 31.122 28.738 -0.083 0.000 1.286 70 Q HN 0.805 nan 8.270 nan 0.000 0.435 71 S N 2.065 117.878 115.700 0.190 0.000 2.659 71 S HA 0.288 4.852 4.470 0.157 0.000 0.312 71 S C -1.334 173.463 174.600 0.329 0.000 1.114 71 S CA -0.444 57.954 58.200 0.330 0.000 1.063 71 S CB 1.101 64.425 63.200 0.207 0.000 0.996 71 S HN 0.488 nan 8.310 nan 0.000 0.478 72 Q N 4.381 124.412 119.800 0.385 0.000 2.333 72 Q HA 0.627 5.061 4.340 0.157 0.000 0.267 72 Q C -1.475 174.840 176.000 0.525 0.000 1.012 72 Q CA -0.546 55.414 55.803 0.261 0.000 0.824 72 Q CB 1.255 30.073 28.738 0.132 0.000 1.290 72 Q HN 0.753 nan 8.270 nan 0.000 0.449 73 F N -0.713 119.380 119.950 0.238 0.000 2.713 73 F HA 0.700 5.345 4.527 0.196 0.000 0.311 73 F C -1.045 174.830 175.800 0.125 0.000 1.141 73 F CA -1.024 57.126 58.000 0.249 0.000 0.939 73 F CB 1.449 40.605 39.000 0.260 0.000 1.325 73 F HN 0.282 nan 8.300 nan 0.000 0.453 74 S N 1.241 117.132 115.700 0.318 0.000 2.536 74 S HA 0.885 5.449 4.470 0.157 0.000 0.287 74 S C -1.393 173.344 174.600 0.228 0.000 1.101 74 S CA -0.567 57.702 58.200 0.116 0.000 0.950 74 S CB 1.187 64.426 63.200 0.065 0.000 1.056 74 S HN 1.085 nan 8.310 nan 0.000 0.481 75 F N 0.553 120.533 119.950 0.050 0.000 2.686 75 F HA 0.886 5.516 4.527 0.173 0.000 0.311 75 F C -0.813 175.032 175.800 0.074 0.000 1.128 75 F CA -0.764 57.261 58.000 0.042 0.000 0.946 75 F CB 1.233 40.239 39.000 0.009 0.000 1.336 75 F HN 0.404 nan 8.300 nan 0.000 0.457 76 S N 1.345 117.238 115.700 0.322 0.000 2.549 76 S HA 0.812 5.376 4.470 0.157 0.000 0.280 76 S C -1.346 173.444 174.600 0.317 0.000 1.109 76 S CA -0.798 57.540 58.200 0.229 0.000 0.905 76 S CB 1.932 65.210 63.200 0.130 0.000 1.081 76 S HN 0.668 nan 8.310 nan 0.000 0.477 77 L N 1.975 123.358 121.223 0.266 0.000 2.362 77 L HA 0.687 5.121 4.340 0.157 0.000 0.271 77 L C -0.486 176.435 176.870 0.084 0.000 1.002 77 L CA -0.687 54.250 54.840 0.161 0.000 0.818 77 L CB 1.980 44.168 42.059 0.216 0.000 1.298 77 L HN 0.463 nan 8.230 nan 0.000 0.420 78 K N 1.301 121.719 120.400 0.030 0.000 2.501 78 K HA 0.700 5.114 4.320 0.157 0.000 0.252 78 K C -1.513 175.100 176.600 0.022 0.000 0.934 78 K CA -0.327 55.979 56.287 0.031 0.000 0.797 78 K CB 2.283 34.807 32.500 0.040 0.000 1.270 78 K HN 0.549 nan 8.250 nan 0.000 0.431 79 S N 3.055 118.768 115.700 0.021 0.000 2.543 79 S HA 0.405 4.969 4.470 0.157 0.000 0.273 79 S C -2.368 172.240 174.600 0.014 0.000 1.152 79 S CA -1.081 57.133 58.200 0.024 0.000 0.910 79 S CB 1.378 64.567 63.200 -0.019 0.000 1.105 79 S HN 0.590 nan 8.310 nan 0.000 0.465 80 P HA 0.172 nan 4.420 nan 0.000 0.231 80 P C 0.193 177.485 177.300 -0.013 0.000 1.168 80 P CA 0.173 63.286 63.100 0.021 0.000 0.779 80 P CB 0.046 31.778 31.700 0.053 0.000 0.844 81 L N 0.602 121.787 121.223 -0.062 0.000 2.453 81 L HA 0.118 4.552 4.340 0.157 0.000 0.261 81 L C 2.052 178.885 176.870 -0.062 0.000 1.179 81 L CA -0.109 54.669 54.840 -0.102 0.000 0.813 81 L CB 0.313 42.227 42.059 -0.242 0.000 1.110 81 L HN -0.085 nan 8.230 nan 0.000 0.466 82 S N -0.303 115.369 115.700 -0.047 0.000 2.489 82 S HA -0.054 4.510 4.470 0.157 0.000 0.228 82 S C 0.669 175.262 174.600 -0.012 0.000 0.995 82 S CA 0.373 58.559 58.200 -0.024 0.000 0.934 82 S CB -0.366 62.823 63.200 -0.018 0.000 0.771 82 S HN 0.831 nan 8.310 nan 0.000 0.522 83 N N 1.356 120.046 118.700 -0.016 0.000 2.757 83 N HA 0.343 5.177 4.740 0.157 0.000 0.296 83 N C 0.022 175.570 175.510 0.063 0.000 1.874 83 N CA -0.351 52.725 53.050 0.043 0.000 0.885 83 N CB 0.079 38.611 38.487 0.074 0.000 1.242 83 N HN 0.232 nan 8.380 nan 0.000 0.488 84 G N -0.048 108.764 108.800 0.020 0.000 2.414 84 G HA2 0.477 4.531 3.960 0.157 0.000 0.236 84 G HA3 0.477 4.531 3.960 0.157 0.000 0.236 84 G C -0.417 174.545 174.900 0.103 0.000 1.293 84 G CA 0.122 45.219 45.100 -0.005 0.000 0.869 84 G HN 0.725 nan 8.290 nan 0.000 0.556 85 A N 1.370 124.225 122.820 0.058 0.000 2.566 85 A HA 0.706 5.120 4.320 0.157 0.000 0.292 85 A C 0.244 177.958 177.584 0.217 0.000 1.112 85 A CA -0.568 51.540 52.037 0.119 0.000 0.707 85 A CB 1.428 20.311 19.000 -0.196 0.000 1.302 85 A HN 0.524 nan 8.150 nan 0.000 0.409 86 D N -0.445 120.128 120.400 0.289 0.000 2.454 86 D HA 0.393 5.127 4.640 0.157 0.000 0.219 86 D C 0.705 177.197 176.300 0.319 0.000 1.081 86 D CA 1.501 55.643 54.000 0.236 0.000 0.867 86 D CB 1.251 42.127 40.800 0.127 0.000 1.054 86 D HN 1.167 nan 8.370 nan 0.000 0.500 87 G N 1.008 110.052 108.800 0.407 0.000 2.359 87 G HA2 0.144 4.198 3.960 0.157 0.000 0.314 87 G HA3 0.144 4.198 3.960 0.157 0.000 0.314 87 G C -1.916 173.016 174.900 0.053 0.000 1.364 87 G CA -0.786 44.507 45.100 0.322 0.000 0.978 87 G HN 0.090 nan 8.290 nan 0.000 0.615 88 I N 0.020 120.635 120.570 0.076 0.000 2.689 88 I HA 0.848 5.112 4.170 0.157 0.000 0.299 88 I C -0.167 175.984 176.117 0.056 0.000 1.059 88 I CA -1.002 60.255 61.300 -0.072 0.000 1.055 88 I CB 1.922 39.770 38.000 -0.253 0.000 1.243 88 I HN 1.508 nan 8.210 nan 0.000 0.425 89 A N 5.764 128.615 122.820 0.052 0.000 2.449 89 A HA 0.625 5.039 4.320 0.157 0.000 0.302 89 A C -1.600 176.060 177.584 0.127 0.000 1.048 89 A CA -0.443 51.672 52.037 0.129 0.000 0.708 89 A CB 1.258 20.255 19.000 -0.005 0.000 1.274 89 A HN 0.637 nan 8.150 nan 0.000 0.410 90 F N 3.129 123.050 119.950 -0.048 0.000 2.394 90 F HA 0.755 5.377 4.527 0.158 0.000 0.340 90 F C -0.784 174.922 175.800 -0.158 0.000 1.105 90 F CA -1.425 56.251 58.000 -0.540 0.000 1.124 90 F CB 0.672 39.368 39.000 -0.507 0.000 1.145 90 F HN 0.596 nan 8.300 nan 0.000 0.505 91 F N 4.967 124.130 119.950 -1.312 0.000 2.643 91 F HA 0.817 5.254 4.527 -0.151 0.000 0.314 91 F C -2.055 173.177 175.800 -0.947 0.000 1.096 91 F CA -1.962 55.485 58.000 -0.921 0.000 0.953 91 F CB 1.107 39.791 39.000 -0.528 0.000 1.345 91 F HN 0.296 nan 8.300 nan 0.000 0.468 92 I N 2.085 122.338 120.570 -0.528 0.000 2.499 92 I HA 0.816 5.080 4.170 0.157 0.000 0.288 92 I C -0.519 175.482 176.117 -0.193 0.000 1.048 92 I CA -0.841 60.171 61.300 -0.480 0.000 1.062 92 I CB 1.615 39.401 38.000 -0.356 0.000 1.238 92 I HN 1.069 nan 8.210 nan 0.000 0.426 93 A N 6.700 129.409 122.820 -0.185 0.000 2.567 93 A HA 0.910 5.324 4.320 0.157 0.000 0.289 93 A C -2.998 174.564 177.584 -0.037 0.000 1.177 93 A CA -1.646 50.370 52.037 -0.036 0.000 0.694 93 A CB 1.487 20.545 19.000 0.096 0.000 1.292 93 A HN 0.369 nan 8.150 nan 0.000 0.425 94 P HA 0.228 nan 4.420 nan 0.000 0.269 94 P C -2.023 175.271 177.300 -0.009 0.000 1.215 94 P CA -0.802 62.306 63.100 0.012 0.000 0.780 94 P CB 0.253 31.963 31.700 0.017 0.000 0.898 95 P HA -0.191 nan 4.420 nan 0.000 0.217 95 P C 0.536 177.813 177.300 -0.039 0.000 1.148 95 P CA 1.555 64.638 63.100 -0.028 0.000 0.828 95 P CB -0.228 31.455 31.700 -0.029 0.000 0.783 96 D N -2.681 117.701 120.400 -0.030 0.000 2.325 96 D HA -0.009 4.725 4.640 0.157 0.000 0.225 96 D C 0.324 176.610 176.300 -0.023 0.000 1.096 96 D CA 0.064 54.045 54.000 -0.032 0.000 0.844 96 D CB -1.365 39.416 40.800 -0.032 0.000 0.925 96 D HN -0.020 nan 8.370 nan 0.000 0.513 97 T N 0.635 115.181 114.554 -0.013 0.000 2.934 97 T HA 0.279 4.723 4.350 0.157 0.000 0.306 97 T C 0.167 174.865 174.700 -0.004 0.000 1.042 97 T CA 0.407 62.506 62.100 -0.001 0.000 1.145 97 T CB 0.240 69.140 68.868 0.053 0.000 0.982 97 T HN 0.436 nan 8.240 nan 0.000 0.544 98 T N 2.411 116.949 114.554 -0.027 0.000 2.865 98 T HA 0.581 5.025 4.350 0.157 0.000 0.294 98 T C 0.029 174.688 174.700 -0.068 0.000 1.119 98 T CA -1.028 61.051 62.100 -0.034 0.000 1.007 98 T CB 0.741 69.590 68.868 -0.032 0.000 1.225 98 T HN 0.558 nan 8.240 nan 0.000 0.515 99 I N 2.598 123.126 120.570 -0.069 0.000 2.587 99 I HA 0.206 4.470 4.170 0.157 0.000 0.284 99 I C -2.067 173.998 176.117 -0.087 0.000 1.134 99 I CA -1.616 59.624 61.300 -0.099 0.000 1.410 99 I CB 0.196 38.147 38.000 -0.081 0.000 1.392 99 I HN 0.453 nan 8.210 nan 0.000 0.545 100 P HA 0.086 nan 4.420 nan 0.000 0.271 100 P C -0.576 176.691 177.300 -0.055 0.000 1.216 100 P CA -0.235 62.819 63.100 -0.077 0.000 0.776 100 P CB 0.546 32.192 31.700 -0.089 0.000 0.881 101 S N 1.731 117.409 115.700 -0.038 0.000 2.537 101 S HA 0.331 4.895 4.470 0.157 0.000 0.286 101 S C 1.453 176.040 174.600 -0.022 0.000 1.299 101 S CA 0.919 59.102 58.200 -0.027 0.000 1.067 101 S CB -0.481 62.707 63.200 -0.020 0.000 0.864 101 S HN 0.917 nan 8.310 nan 0.000 0.494 102 G N 2.335 111.124 108.800 -0.019 0.000 2.160 102 G HA2 -0.307 3.747 3.960 0.157 0.000 0.251 102 G HA3 -0.307 3.747 3.960 0.157 0.000 0.251 102 G C 0.585 175.480 174.900 -0.008 0.000 1.008 102 G CA 0.397 45.492 45.100 -0.009 0.000 0.724 102 G HN 1.073 nan 8.290 nan 0.000 0.514 103 S N -0.448 115.237 115.700 -0.026 0.000 2.710 103 S HA 0.531 5.095 4.470 0.157 0.000 0.224 103 S C 1.450 176.033 174.600 -0.028 0.000 0.948 103 S CA 0.635 58.816 58.200 -0.031 0.000 0.949 103 S CB 0.532 63.687 63.200 -0.075 0.000 0.778 103 S HN 1.440 nan 8.310 nan 0.000 0.498 104 G N 0.650 109.441 108.800 -0.015 0.000 2.611 104 G HA2 0.484 4.538 3.960 0.157 0.000 0.273 104 G HA3 0.484 4.538 3.960 0.157 0.000 0.273 104 G C 0.916 175.825 174.900 0.016 0.000 1.305 104 G CA -0.149 44.944 45.100 -0.012 0.000 1.010 104 G HN 1.086 nan 8.290 nan 0.000 0.509 105 G N -0.423 108.383 108.800 0.010 0.000 2.651 105 G HA2 -0.039 4.015 3.960 0.157 0.000 0.315 105 G HA3 -0.039 4.015 3.960 0.157 0.000 0.315 105 G C 1.561 176.515 174.900 0.089 0.000 1.258 105 G CA 1.104 46.219 45.100 0.024 0.000 1.002 105 G HN 1.842 nan 8.290 nan 0.000 0.551 106 G N -0.216 108.697 108.800 0.187 0.000 2.586 106 G HA2 0.207 4.261 3.960 0.157 0.000 0.215 106 G HA3 0.207 4.261 3.960 0.157 0.000 0.215 106 G C 1.616 176.699 174.900 0.306 0.000 1.128 106 G CA 1.126 46.446 45.100 0.367 0.000 0.774 106 G HN 0.666 nan 8.290 nan 0.000 0.543 107 L N -0.384 120.927 121.223 0.148 0.000 2.558 107 L HA 0.300 4.734 4.340 0.157 0.000 0.225 107 L C 1.168 178.070 176.870 0.054 0.000 1.128 107 L CA -0.092 54.781 54.840 0.056 0.000 0.868 107 L CB -0.129 41.945 42.059 0.025 0.000 1.006 107 L HN 0.136 nan 8.230 nan 0.000 0.454 108 L N 0.340 121.578 121.223 0.024 0.000 4.179 108 L HA -0.306 4.128 4.340 0.157 0.000 0.418 108 L C 1.166 177.937 176.870 -0.164 0.000 1.168 108 L CA 0.381 55.187 54.840 -0.057 0.000 0.972 108 L CB -2.408 39.630 42.059 -0.035 0.000 2.005 108 L HN 0.559 nan 8.230 nan 0.000 0.935 109 G N -0.981 107.728 108.800 -0.152 0.000 2.155 109 G HA2 -0.328 3.726 3.960 0.157 0.000 0.257 109 G HA3 -0.328 3.726 3.960 0.157 0.000 0.257 109 G C 0.596 175.281 174.900 -0.358 0.000 0.983 109 G CA 0.532 45.502 45.100 -0.216 0.000 0.676 109 G HN 0.427 nan 8.290 nan 0.000 0.528 110 L N -2.190 118.789 121.223 -0.407 0.000 2.537 110 L HA 0.492 4.926 4.340 0.157 0.000 0.224 110 L C 0.621 176.976 176.870 -0.859 0.000 1.065 110 L CA 0.211 54.599 54.840 -0.753 0.000 0.860 110 L CB 0.244 41.720 42.059 -0.972 0.000 1.086 110 L HN 0.156 nan 8.230 nan 0.000 0.482 111 F N -0.343 119.478 119.950 -0.215 0.000 2.577 111 F HA 0.662 5.298 4.527 0.182 0.000 0.318 111 F C 0.297 176.008 175.800 -0.149 0.000 1.065 111 F CA -1.083 56.806 58.000 -0.184 0.000 0.929 111 F CB 1.278 40.146 39.000 -0.221 0.000 1.237 111 F HN -0.299 nan 8.300 nan 0.000 0.468 112 A N 2.433 125.303 122.820 0.083 0.000 2.327 112 A HA 0.557 4.971 4.320 0.157 0.000 0.283 112 A C -1.995 175.595 177.584 0.010 0.000 1.127 112 A CA -1.476 50.573 52.037 0.021 0.000 0.810 112 A CB 0.497 19.501 19.000 0.006 0.000 1.066 112 A HN 0.587 nan 8.150 nan 0.000 0.492 113 P HA -0.178 nan 4.420 nan 0.000 0.216 113 P C 1.658 178.945 177.300 -0.021 0.000 1.157 113 P CA 2.162 65.254 63.100 -0.013 0.000 0.880 113 P CB 0.135 31.842 31.700 0.011 0.000 0.791 114 G N -1.473 107.321 108.800 -0.009 0.000 2.470 114 G HA2 -0.175 3.879 3.960 0.157 0.000 0.220 114 G HA3 -0.175 3.879 3.960 0.157 0.000 0.220 114 G C 0.961 175.849 174.900 -0.020 0.000 1.121 114 G CA 1.601 46.695 45.100 -0.010 0.000 0.766 114 G HN 0.428 nan 8.290 nan 0.000 0.553 115 T N -3.500 111.039 114.554 -0.024 0.000 3.231 115 T HA 0.594 5.038 4.350 0.157 0.000 0.292 115 T C 1.905 176.562 174.700 -0.071 0.000 1.001 115 T CA 0.745 62.828 62.100 -0.030 0.000 0.920 115 T CB 0.811 69.681 68.868 0.003 0.000 1.140 115 T HN 0.207 nan 8.240 nan 0.000 0.525 116 A N 1.893 124.627 122.820 -0.143 0.000 2.024 116 A HA -0.068 4.346 4.320 0.157 0.000 0.220 116 A C 1.996 179.260 177.584 -0.532 0.000 1.164 116 A CA 1.102 52.916 52.037 -0.372 0.000 0.643 116 A CB -0.403 18.324 19.000 -0.455 0.000 0.806 116 A HN 0.615 nan 8.150 nan 0.000 0.451 117 Q N -1.019 118.594 119.800 -0.312 0.000 2.155 117 Q HA 0.117 4.551 4.340 0.157 0.000 0.220 117 Q C -0.502 175.408 176.000 -0.151 0.000 0.819 117 Q CA -0.350 55.294 55.803 -0.265 0.000 1.032 117 Q CB 0.319 28.948 28.738 -0.182 0.000 1.151 117 Q HN 0.452 nan 8.270 nan 0.000 0.487 118 N N 1.333 119.962 118.700 -0.118 0.000 2.589 118 N HA 0.017 4.851 4.740 0.157 0.000 0.232 118 N C 0.873 176.360 175.510 -0.037 0.000 1.015 118 N CA 0.165 53.180 53.050 -0.057 0.000 0.931 118 N CB 1.235 39.703 38.487 -0.033 0.000 1.150 118 N HN 0.146 nan 8.380 nan 0.000 0.512 119 T N -0.604 113.930 114.554 -0.032 0.000 2.833 119 T HA -0.174 4.270 4.350 0.157 0.000 0.269 119 T C 1.595 176.306 174.700 0.017 0.000 1.054 119 T CA 1.586 63.683 62.100 -0.005 0.000 1.135 119 T CB -0.289 68.577 68.868 -0.003 0.000 0.869 119 T HN 0.396 nan 8.240 nan 0.000 0.466 120 S N 0.883 116.590 115.700 0.012 0.000 2.603 120 S HA 0.487 5.051 4.470 0.157 0.000 0.220 120 S C 1.855 176.468 174.600 0.023 0.000 0.967 120 S CA 0.087 58.299 58.200 0.019 0.000 0.920 120 S CB -0.276 62.933 63.200 0.015 0.000 0.773 120 S HN 0.709 nan 8.310 nan 0.000 0.529 121 A N 1.130 123.964 122.820 0.023 0.000 2.348 121 A HA 0.396 4.810 4.320 0.157 0.000 0.224 121 A C 0.490 178.099 177.584 0.042 0.000 1.227 121 A CA -0.500 51.553 52.037 0.026 0.000 0.885 121 A CB 0.080 19.091 19.000 0.018 0.000 0.933 121 A HN 0.472 nan 8.150 nan 0.000 0.506 122 N N -0.362 118.374 118.700 0.059 0.000 2.405 122 N HA 0.425 5.259 4.740 0.157 0.000 0.285 122 N C -1.268 174.277 175.510 0.058 0.000 1.262 122 N CA -0.376 52.719 53.050 0.075 0.000 0.773 122 N CB 1.276 39.870 38.487 0.178 0.000 1.490 122 N HN 0.191 nan 8.380 nan 0.000 0.486 123 Q N 1.144 120.964 119.800 0.034 0.000 2.891 123 Q HA 0.477 4.911 4.340 0.157 0.000 0.242 123 Q C -1.677 174.328 176.000 0.008 0.000 0.959 123 Q CA -0.350 55.474 55.803 0.034 0.000 0.707 123 Q CB 1.987 30.748 28.738 0.038 0.000 1.283 123 Q HN 0.330 nan 8.270 nan 0.000 0.480 124 V N 3.018 122.942 119.914 0.016 0.000 2.950 124 V HA 0.555 4.769 4.120 0.157 0.000 0.295 124 V C -1.898 174.208 176.094 0.019 0.000 1.297 124 V CA -0.474 61.816 62.300 -0.017 0.000 0.962 124 V CB 2.135 33.866 31.823 -0.154 0.000 1.081 124 V HN 0.609 nan 8.190 nan 0.000 0.432 125 I N 5.721 126.292 120.570 0.002 0.000 2.436 125 I HA 0.882 5.146 4.170 0.157 0.000 0.289 125 I C 0.060 176.175 176.117 -0.004 0.000 1.010 125 I CA -0.427 60.889 61.300 0.025 0.000 1.098 125 I CB 1.863 39.886 38.000 0.038 0.000 1.266 125 I HN 0.890 nan 8.210 nan 0.000 0.434 126 A N 5.636 128.474 122.820 0.029 0.000 2.539 126 A HA 0.833 5.247 4.320 0.157 0.000 0.296 126 A C -1.425 176.204 177.584 0.075 0.000 1.073 126 A CA -0.519 51.527 52.037 0.016 0.000 0.700 126 A CB 2.034 21.020 19.000 -0.023 0.000 1.296 126 A HN 0.354 nan 8.150 nan 0.000 0.405 127 V N 2.397 122.395 119.914 0.140 0.000 2.350 127 V HA 0.411 4.625 4.120 0.157 0.000 0.285 127 V C -0.150 175.952 176.094 0.012 0.000 1.014 127 V CA -0.345 62.025 62.300 0.117 0.000 0.831 127 V CB 1.085 33.104 31.823 0.327 0.000 1.000 127 V HN 1.001 nan 8.190 nan 0.000 0.433 128 E N 4.246 124.342 120.200 -0.174 0.000 2.202 128 E HA 0.674 5.118 4.350 0.157 0.000 0.272 128 E C -1.612 174.632 176.600 -0.593 0.000 0.951 128 E CA -0.729 55.563 56.400 -0.180 0.000 0.813 128 E CB 1.837 31.515 29.700 -0.037 0.000 1.151 128 E HN 0.399 nan 8.360 nan 0.000 0.398 129 F N 1.664 121.534 119.950 -0.133 0.000 2.430 129 F HA 0.246 4.861 4.527 0.146 0.000 0.362 129 F C -0.423 175.365 175.800 -0.019 0.000 1.103 129 F CA -0.914 56.890 58.000 -0.328 0.000 1.045 129 F CB 1.421 40.162 39.000 -0.433 0.000 1.276 129 F HN 0.443 nan 8.300 nan 0.000 0.444 130 D N 1.759 122.178 120.400 0.033 0.000 2.349 130 D HA 0.204 4.937 4.640 0.157 0.000 0.232 130 D C 0.811 177.244 176.300 0.222 0.000 1.071 130 D CA -0.138 53.891 54.000 0.048 0.000 0.832 130 D CB 1.589 42.196 40.800 -0.322 0.000 1.086 130 D HN 0.564 nan 8.370 nan 0.000 0.504 131 T N 0.697 115.486 114.554 0.393 0.000 3.069 131 T HA 0.223 4.667 4.350 0.157 0.000 0.252 131 T C 0.359 175.330 174.700 0.452 0.000 1.053 131 T CA -0.371 61.983 62.100 0.424 0.000 0.964 131 T CB -0.144 68.947 68.868 0.373 0.000 1.005 131 T HN 0.216 nan 8.240 nan 0.000 0.532 132 F N 3.011 123.111 119.950 0.250 0.000 2.507 132 F HA 0.521 5.142 4.527 0.157 0.000 0.328 132 F C -0.812 175.052 175.800 0.108 0.000 1.136 132 F CA -1.810 56.227 58.000 0.061 0.000 0.930 132 F CB 1.501 40.516 39.000 0.024 0.000 1.166 132 F HN 0.199 nan 8.300 nan 0.000 0.436 133 Y N 3.525 123.540 120.300 -0.474 0.000 2.768 133 Y HA 0.655 5.298 4.550 0.154 0.000 0.249 133 Y C 0.177 175.795 175.900 -0.471 0.000 1.146 133 Y CA -1.002 56.909 58.100 -0.315 0.000 1.171 133 Y CB -0.938 37.446 38.460 -0.127 0.000 1.249 133 Y HN 0.579 nan 8.280 nan 0.000 0.567 134 A N 2.014 124.210 122.820 -1.039 0.000 2.563 134 A HA -0.002 4.411 4.320 0.157 0.000 0.256 134 A C 1.171 178.555 177.584 -0.333 0.000 1.056 134 A CA 0.068 51.722 52.037 -0.638 0.000 0.775 134 A CB 0.382 19.043 19.000 -0.564 0.000 0.973 134 A HN 0.568 nan 8.150 nan 0.000 0.516 135 Q N 1.698 121.359 119.800 -0.232 0.000 2.364 135 Q HA -0.169 4.265 4.340 0.157 0.000 0.209 135 Q C 1.229 177.126 176.000 -0.171 0.000 0.977 135 Q CA 1.629 57.318 55.803 -0.191 0.000 0.885 135 Q CB -0.085 28.577 28.738 -0.126 0.000 0.941 135 Q HN 1.019 nan 8.270 nan 0.000 0.464 136 D N -0.806 119.511 120.400 -0.138 0.000 2.249 136 D HA -0.073 4.661 4.640 0.157 0.000 0.205 136 D C 1.553 177.799 176.300 -0.090 0.000 0.962 136 D CA 1.353 55.298 54.000 -0.091 0.000 0.860 136 D CB 0.092 40.859 40.800 -0.054 0.000 0.955 136 D HN 0.205 nan 8.370 nan 0.000 0.505 137 S N -0.519 115.117 115.700 -0.106 0.000 2.641 137 S HA 0.082 4.646 4.470 0.157 0.000 0.239 137 S C 1.018 175.426 174.600 -0.321 0.000 1.081 137 S CA -0.463 57.685 58.200 -0.086 0.000 0.904 137 S CB -0.381 62.851 63.200 0.054 0.000 0.803 137 S HN 0.062 nan 8.310 nan 0.000 0.510 138 N N 3.055 121.475 118.700 -0.467 0.000 3.322 138 N HA 0.140 4.974 4.740 0.157 0.000 0.290 138 N C 0.667 175.451 175.510 -1.210 0.000 1.297 138 N CA 0.514 52.871 53.050 -1.154 0.000 1.167 138 N CB 0.788 38.960 38.487 -0.525 0.000 1.434 138 N HN 0.647 nan 8.380 nan 0.000 0.526 139 T N -2.254 111.718 114.554 -0.971 0.000 2.929 139 T HA -0.150 4.294 4.350 0.157 0.000 0.271 139 T C 1.561 176.059 174.700 -0.337 0.000 1.085 139 T CA 0.699 62.524 62.100 -0.459 0.000 1.125 139 T CB -0.383 68.380 68.868 -0.175 0.000 0.874 139 T HN 0.649 nan 8.240 nan 0.000 0.494 140 W N 1.274 122.554 121.300 -0.034 0.000 2.770 140 W HA 0.426 5.182 4.660 0.160 0.000 0.256 140 W C -0.269 176.198 176.519 -0.087 0.000 1.291 140 W CA -0.727 56.580 57.345 -0.063 0.000 1.396 140 W CB -0.374 29.041 29.460 -0.075 0.000 1.114 140 W HN -0.065 nan 8.180 nan 0.000 0.637 141 D N 2.733 122.917 120.400 -0.360 0.000 2.313 141 D HA 0.171 4.905 4.640 0.157 0.000 0.247 141 D C -1.812 174.305 176.300 -0.305 0.000 1.094 141 D CA -1.751 52.119 54.000 -0.215 0.000 0.925 141 D CB 0.807 41.540 40.800 -0.111 0.000 1.188 141 D HN -0.133 nan 8.370 nan 0.000 0.430 142 P HA 0.092 nan 4.420 nan 0.000 0.274 142 P C -0.177 176.718 177.300 -0.674 0.000 1.256 142 P CA -0.463 62.256 63.100 -0.635 0.000 0.795 142 P CB 0.671 31.800 31.700 -0.951 0.000 1.038 143 N N 0.662 118.990 118.700 -0.619 0.000 3.259 143 N HA 0.148 4.982 4.740 0.157 0.000 0.308 143 N C -1.217 173.983 175.510 -0.517 0.000 1.334 143 N CA -0.255 52.602 53.050 -0.321 0.000 1.202 143 N CB -1.236 37.211 38.487 -0.067 0.000 1.485 143 N HN 0.307 nan 8.380 nan 0.000 0.549 144 Y N -3.080 116.729 120.300 -0.819 0.000 2.765 144 Y HA 0.449 5.092 4.550 0.156 0.000 0.350 144 Y C -3.138 172.317 175.900 -0.743 0.000 1.196 144 Y CA -2.341 55.091 58.100 -1.114 0.000 1.119 144 Y CB -0.039 38.188 38.460 -0.388 0.000 1.368 144 Y HN -0.090 nan 8.280 nan 0.000 0.463 145 P HA 0.176 nan 4.420 nan 0.000 0.268 145 P C -0.901 176.684 177.300 0.475 0.000 1.205 145 P CA 0.927 64.140 63.100 0.188 0.000 0.771 145 P CB 0.703 32.485 31.700 0.137 0.000 0.858 146 H N 0.595 119.942 119.070 0.462 0.000 3.014 146 H HA 0.511 5.161 4.556 0.158 0.000 0.337 146 H C -1.160 174.272 175.328 0.175 0.000 1.320 146 H CA -1.088 55.188 56.048 0.380 0.000 1.128 146 H CB 0.623 30.531 29.762 0.243 0.000 1.862 146 H HN 0.209 nan 8.280 nan 0.000 0.536 147 I N 0.988 121.605 120.570 0.078 0.000 2.359 147 I HA 0.531 4.795 4.170 0.157 0.000 0.294 147 I C 0.468 176.544 176.117 -0.070 0.000 0.987 147 I CA -0.357 60.747 61.300 -0.328 0.000 1.225 147 I CB 1.842 39.576 38.000 -0.443 0.000 1.366 147 I HN 0.772 nan 8.210 nan 0.000 0.466 148 G N 6.277 115.000 108.800 -0.128 0.000 2.563 148 G HA2 0.742 4.796 3.960 0.157 0.000 0.302 148 G HA3 0.742 4.796 3.960 0.157 0.000 0.302 148 G C -1.164 173.696 174.900 -0.067 0.000 1.301 148 G CA -0.518 44.580 45.100 -0.004 0.000 0.965 148 G HN 0.443 nan 8.290 nan 0.000 0.480 149 I N 1.457 121.991 120.570 -0.061 0.000 2.339 149 I HA 0.268 4.532 4.170 0.157 0.000 0.290 149 I C -1.056 175.006 176.117 -0.092 0.000 0.994 149 I CA -0.745 60.518 61.300 -0.062 0.000 1.191 149 I CB 1.914 39.863 38.000 -0.084 0.000 1.343 149 I HN 0.222 nan 8.210 nan 0.000 0.458 150 D N 6.526 126.911 120.400 -0.025 0.000 2.308 150 D HA 0.394 5.128 4.640 0.157 0.000 0.242 150 D C -0.618 175.699 176.300 0.029 0.000 1.059 150 D CA -0.163 53.836 54.000 -0.003 0.000 0.830 150 D CB 2.618 43.471 40.800 0.088 0.000 1.161 150 D HN 0.027 nan 8.370 nan 0.000 0.494 151 V N 3.896 123.811 119.914 0.002 0.000 2.357 151 V HA 0.200 4.414 4.120 0.157 0.000 0.281 151 V C 0.145 176.277 176.094 0.063 0.000 1.015 151 V CA -0.815 61.514 62.300 0.049 0.000 0.827 151 V CB 0.741 32.599 31.823 0.059 0.000 1.018 151 V HN 0.533 nan 8.190 nan 0.000 0.432 152 N N 1.623 120.403 118.700 0.133 0.000 2.753 152 N HA -0.179 4.655 4.740 0.157 0.000 0.251 152 N C 0.035 175.603 175.510 0.097 0.000 1.097 152 N CA 1.640 54.789 53.050 0.165 0.000 0.786 152 N CB -0.764 37.772 38.487 0.082 0.000 1.137 152 N HN 0.817 nan 8.380 nan 0.000 0.566 153 S N -1.109 114.555 115.700 -0.059 0.000 2.537 153 S HA 0.506 5.070 4.470 0.157 0.000 0.271 153 S C 0.418 174.515 174.600 -0.840 0.000 1.148 153 S CA -0.694 57.179 58.200 -0.545 0.000 0.868 153 S CB 1.034 64.050 63.200 -0.306 0.000 1.115 153 S HN 0.016 nan 8.310 nan 0.000 0.461 154 I N 3.012 122.764 120.570 -1.362 0.000 2.830 154 I HA 0.232 4.496 4.170 0.157 0.000 0.263 154 I C 1.191 176.959 176.117 -0.581 0.000 1.230 154 I CA 0.780 61.469 61.300 -1.018 0.000 1.480 154 I CB -0.276 36.951 38.000 -1.289 0.000 1.095 154 I HN 0.642 nan 8.210 nan 0.000 0.455 155 R N 1.032 121.268 120.500 -0.441 0.000 2.248 155 R HA 0.220 4.654 4.340 0.157 0.000 0.337 155 R C -0.123 176.107 176.300 -0.117 0.000 1.106 155 R CA -0.114 55.905 56.100 -0.135 0.000 0.959 155 R CB 0.214 30.477 30.300 -0.062 0.000 1.075 155 R HN 0.193 nan 8.270 nan 0.000 0.480 156 S N 2.638 118.304 115.700 -0.058 0.000 2.558 156 S HA -0.073 4.491 4.470 0.157 0.000 0.291 156 S C 1.727 176.256 174.600 -0.118 0.000 1.306 156 S CA -0.198 57.955 58.200 -0.077 0.000 1.056 156 S CB 1.241 64.424 63.200 -0.028 0.000 0.836 156 S HN 0.622 nan 8.310 nan 0.000 0.504 157 V N 0.038 119.829 119.914 -0.206 0.000 2.809 157 V HA 0.217 4.431 4.120 0.157 0.000 0.256 157 V C 0.596 176.550 176.094 -0.232 0.000 1.080 157 V CA 1.244 63.380 62.300 -0.274 0.000 1.102 157 V CB -0.833 30.630 31.823 -0.600 0.000 0.705 157 V HN 0.761 nan 8.190 nan 0.000 0.475 158 K N 0.354 120.635 120.400 -0.197 0.000 2.572 158 K HA 0.537 4.951 4.320 0.157 0.000 0.263 158 K C -0.965 175.614 176.600 -0.035 0.000 0.932 158 K CA 0.170 56.404 56.287 -0.088 0.000 0.838 158 K CB 2.279 34.739 32.500 -0.067 0.000 1.366 158 K HN 0.413 nan 8.250 nan 0.000 0.425 159 T N -0.898 113.664 114.554 0.014 0.000 2.883 159 T HA 0.753 5.196 4.350 0.157 0.000 0.296 159 T C -0.621 174.158 174.700 0.131 0.000 1.117 159 T CA -0.647 61.494 62.100 0.068 0.000 1.006 159 T CB 1.503 70.374 68.868 0.005 0.000 1.191 159 T HN 0.549 nan 8.240 nan 0.000 0.508 160 V N -2.041 117.989 119.914 0.193 0.000 2.925 160 V HA 0.841 5.055 4.120 0.157 0.000 0.311 160 V C -0.054 176.219 176.094 0.297 0.000 1.104 160 V CA -1.238 61.187 62.300 0.209 0.000 0.954 160 V CB 1.385 33.316 31.823 0.181 0.000 1.022 160 V HN 1.083 nan 8.190 nan 0.000 0.427 161 K N 2.058 122.578 120.400 0.201 0.000 2.448 161 K HA 0.342 4.756 4.320 0.157 0.000 0.278 161 K C -1.030 175.767 176.600 0.329 0.000 1.009 161 K CA 0.127 56.495 56.287 0.134 0.000 0.995 161 K CB 0.506 32.872 32.500 -0.223 0.000 0.917 161 K HN 1.113 nan 8.250 nan 0.000 0.481 162 W N 2.507 123.849 121.300 0.070 0.000 3.033 162 W HA 0.452 5.208 4.660 0.160 0.000 0.336 162 W C -1.453 175.073 176.519 0.013 0.000 1.173 162 W CA -1.106 56.164 57.345 -0.126 0.000 1.185 162 W CB 1.559 30.906 29.460 -0.188 0.000 1.425 162 W HN 0.674 nan 8.180 nan 0.000 0.536 163 D N 4.218 124.282 120.400 -0.560 0.000 2.256 163 D HA 0.207 4.941 4.640 0.157 0.000 0.240 163 D C -0.518 175.195 176.300 -0.978 0.000 1.062 163 D CA -0.647 53.065 54.000 -0.481 0.000 0.832 163 D CB 1.858 42.619 40.800 -0.065 0.000 1.135 163 D HN 0.311 nan 8.370 nan 0.000 0.484 164 R N 2.535 122.556 120.500 -0.800 0.000 2.340 164 R HA 0.274 4.708 4.340 0.157 0.000 0.300 164 R C -0.458 175.650 176.300 -0.321 0.000 1.069 164 R CA -0.320 55.378 56.100 -0.670 0.000 0.984 164 R CB 0.649 30.735 30.300 -0.358 0.000 1.003 164 R HN 0.351 nan 8.270 nan 0.000 0.459 165 R N 3.383 123.754 120.500 -0.215 0.000 2.435 165 R HA 0.108 4.542 4.340 0.157 0.000 0.308 165 R C -1.236 175.011 176.300 -0.088 0.000 0.975 165 R CA -0.812 55.147 56.100 -0.236 0.000 0.867 165 R CB 1.536 31.514 30.300 -0.537 0.000 1.171 165 R HN 0.679 nan 8.270 nan 0.000 0.470 166 D N 1.049 121.411 120.400 -0.063 0.000 2.487 166 D HA 0.109 4.843 4.640 0.157 0.000 0.243 166 D C 1.210 177.510 176.300 -0.001 0.000 1.154 166 D CA 1.918 55.911 54.000 -0.012 0.000 0.876 166 D CB 0.600 41.391 40.800 -0.015 0.000 1.161 166 D HN 0.742 nan 8.370 nan 0.000 0.478 167 G N 2.643 111.464 108.800 0.035 0.000 2.175 167 G HA2 -0.271 3.783 3.960 0.157 0.000 0.265 167 G HA3 -0.271 3.783 3.960 0.157 0.000 0.265 167 G C 0.028 174.953 174.900 0.042 0.000 0.979 167 G CA 0.035 45.159 45.100 0.040 0.000 0.663 167 G HN 0.514 nan 8.290 nan 0.000 0.533 168 Q N 0.459 120.287 119.800 0.047 0.000 2.293 168 Q HA 0.570 5.004 4.340 0.157 0.000 0.261 168 Q C 0.028 176.110 176.000 0.138 0.000 0.960 168 Q CA -0.305 55.537 55.803 0.065 0.000 0.882 168 Q CB 1.769 30.492 28.738 -0.025 0.000 1.275 168 Q HN 0.239 nan 8.270 nan 0.000 0.445 169 S N 1.933 117.694 115.700 0.100 0.000 2.549 169 S HA 0.281 4.845 4.470 0.157 0.000 0.279 169 S C -0.109 174.473 174.600 -0.029 0.000 1.321 169 S CA -0.476 57.731 58.200 0.013 0.000 1.054 169 S CB 0.305 63.511 63.200 0.011 0.000 0.899 169 S HN 0.382 nan 8.310 nan 0.000 0.497 170 L N 4.478 125.473 121.223 -0.379 0.000 2.296 170 L HA 0.458 4.892 4.340 0.157 0.000 0.286 170 L C -0.433 176.131 176.870 -0.509 0.000 1.023 170 L CA -0.181 54.305 54.840 -0.591 0.000 0.812 170 L CB 0.994 42.465 42.059 -0.980 0.000 1.223 170 L HN 0.499 nan 8.230 nan 0.000 0.421 171 N N 3.876 122.379 118.700 -0.328 0.000 2.421 171 N HA 0.516 5.350 4.740 0.157 0.000 0.285 171 N C -1.365 173.954 175.510 -0.317 0.000 1.027 171 N CA -0.267 52.628 53.050 -0.257 0.000 0.918 171 N CB 2.193 40.602 38.487 -0.129 0.000 1.152 171 N HN 0.351 nan 8.380 nan 0.000 0.485 172 V N 2.795 122.426 119.914 -0.472 0.000 2.656 172 V HA 0.459 4.673 4.120 0.157 0.000 0.307 172 V C -0.553 175.277 176.094 -0.440 0.000 1.051 172 V CA -0.862 61.119 62.300 -0.531 0.000 0.893 172 V CB 2.148 33.364 31.823 -1.013 0.000 0.999 172 V HN 0.428 nan 8.190 nan 0.000 0.426 173 L N 5.338 126.447 121.223 -0.190 0.000 2.349 173 L HA 0.766 5.200 4.340 0.157 0.000 0.278 173 L C -0.824 176.059 176.870 0.022 0.000 0.996 173 L CA -0.104 54.694 54.840 -0.071 0.000 0.825 173 L CB 1.833 43.873 42.059 -0.032 0.000 1.243 173 L HN 0.456 nan 8.230 nan 0.000 0.412 174 V N 3.882 123.857 119.914 0.103 0.000 2.417 174 V HA 0.770 4.984 4.120 0.157 0.000 0.291 174 V C 0.057 176.258 176.094 0.178 0.000 1.024 174 V CA -0.146 62.278 62.300 0.207 0.000 0.861 174 V CB 1.805 33.842 31.823 0.356 0.000 0.985 174 V HN 0.906 nan 8.190 nan 0.000 0.436 175 T N 1.679 116.288 114.554 0.093 0.000 2.906 175 T HA 0.790 5.234 4.350 0.157 0.000 0.295 175 T C -1.212 173.399 174.700 -0.149 0.000 1.061 175 T CA -0.643 61.424 62.100 -0.055 0.000 1.000 175 T CB 2.183 71.007 68.868 -0.074 0.000 1.103 175 T HN 0.397 nan 8.240 nan 0.000 0.486 176 F N 2.389 121.966 119.950 -0.622 0.000 2.539 176 F HA 0.627 5.251 4.527 0.161 0.000 0.318 176 F C -1.055 174.508 175.800 -0.396 0.000 1.135 176 F CA -1.034 56.606 58.000 -0.600 0.000 0.915 176 F CB 1.881 40.217 39.000 -1.106 0.000 1.176 176 F HN 0.719 nan 8.300 nan 0.000 0.440 177 N N 8.078 126.176 118.700 -1.003 0.000 2.476 177 N HA 0.379 5.213 4.740 0.157 0.000 0.257 177 N C -2.156 172.776 175.510 -0.963 0.000 0.970 177 N CA -2.607 50.021 53.050 -0.702 0.000 0.938 177 N CB 2.153 40.390 38.487 -0.416 0.000 1.144 177 N HN 0.333 nan 8.380 nan 0.000 0.500 178 P HA -0.055 nan 4.420 nan 0.000 0.222 178 P C 0.820 177.979 177.300 -0.236 0.000 1.147 178 P CA 0.794 63.669 63.100 -0.375 0.000 0.790 178 P CB 0.544 32.214 31.700 -0.049 0.000 0.780 179 S N 0.030 115.598 115.700 -0.220 0.000 2.368 179 S HA -0.082 4.482 4.470 0.157 0.000 0.224 179 S C 1.961 176.472 174.600 -0.148 0.000 1.029 179 S CA 2.144 60.260 58.200 -0.141 0.000 0.988 179 S CB -1.042 62.089 63.200 -0.116 0.000 0.838 179 S HN 0.448 nan 8.310 nan 0.000 0.462 180 T N -1.638 112.792 114.554 -0.206 0.000 3.022 180 T HA 0.292 4.736 4.350 0.157 0.000 0.250 180 T C 0.628 175.211 174.700 -0.195 0.000 1.060 180 T CA -0.147 61.848 62.100 -0.174 0.000 1.013 180 T CB -0.119 68.650 68.868 -0.166 0.000 0.982 180 T HN 0.292 nan 8.240 nan 0.000 0.508 181 R N 0.531 120.844 120.500 -0.312 0.000 3.875 181 R HA -0.108 4.326 4.340 0.157 0.000 0.321 181 R C -1.174 175.026 176.300 -0.166 0.000 1.196 181 R CA 0.427 56.377 56.100 -0.249 0.000 0.868 181 R CB -2.263 28.026 30.300 -0.019 0.000 1.333 181 R HN 0.399 nan 8.270 nan 0.000 0.522 182 N N 0.894 119.418 118.700 -0.293 0.000 2.472 182 N HA 0.264 5.098 4.740 0.157 0.000 0.277 182 N C -0.708 174.785 175.510 -0.028 0.000 1.081 182 N CA -0.431 52.551 53.050 -0.114 0.000 0.973 182 N CB 1.118 39.538 38.487 -0.112 0.000 1.105 182 N HN 0.093 nan 8.380 nan 0.000 0.470 183 L N 2.840 124.184 121.223 0.201 0.000 2.262 183 L HA 0.442 4.876 4.340 0.157 0.000 0.288 183 L C -0.891 176.088 176.870 0.181 0.000 1.035 183 L CA -0.301 54.715 54.840 0.294 0.000 0.820 183 L CB 0.414 42.709 42.059 0.393 0.000 1.204 183 L HN 0.406 nan 8.230 nan 0.000 0.424 184 D N 4.193 124.662 120.400 0.116 0.000 2.185 184 D HA 0.539 5.272 4.640 0.157 0.000 0.247 184 D C -0.896 175.475 176.300 0.118 0.000 1.027 184 D CA -0.111 53.945 54.000 0.094 0.000 0.861 184 D CB 2.595 43.417 40.800 0.037 0.000 1.202 184 D HN 0.265 nan 8.370 nan 0.000 0.453 185 V N 1.713 121.697 119.914 0.117 0.000 2.588 185 V HA 0.443 4.657 4.120 0.157 0.000 0.304 185 V C -0.257 175.897 176.094 0.100 0.000 1.042 185 V CA -0.760 61.616 62.300 0.127 0.000 0.877 185 V CB 2.199 34.104 31.823 0.137 0.000 0.996 185 V HN 0.286 nan 8.190 nan 0.000 0.425 186 V N 3.557 123.518 119.914 0.079 0.000 2.577 186 V HA 0.890 5.104 4.120 0.157 0.000 0.303 186 V C -0.003 176.123 176.094 0.053 0.000 1.042 186 V CA -0.392 61.948 62.300 0.067 0.000 0.872 186 V CB 1.807 33.649 31.823 0.032 0.000 0.998 186 V HN 1.037 nan 8.190 nan 0.000 0.423 187 A N 3.472 126.357 122.820 0.108 0.000 2.386 187 A HA 1.013 5.427 4.320 0.157 0.000 0.311 187 A C -0.193 177.450 177.584 0.097 0.000 1.068 187 A CA -0.440 51.636 52.037 0.066 0.000 0.743 187 A CB 2.005 21.079 19.000 0.123 0.000 1.258 187 A HN 0.974 nan 8.150 nan 0.000 0.429 188 T N -1.075 113.458 114.554 -0.035 0.000 2.916 188 T HA 0.691 5.135 4.350 0.157 0.000 0.305 188 T C -0.819 173.825 174.700 -0.095 0.000 1.119 188 T CA -0.461 61.632 62.100 -0.013 0.000 1.008 188 T CB 0.811 69.677 68.868 -0.003 0.000 1.129 188 T HN 0.450 nan 8.240 nan 0.000 0.480 189 Y N 0.697 121.073 120.300 0.126 0.000 2.458 189 Y HA 0.410 5.055 4.550 0.157 0.000 0.322 189 Y C 2.287 178.208 175.900 0.035 0.000 1.259 189 Y CA -0.394 57.756 58.100 0.083 0.000 1.302 189 Y CB 1.615 40.145 38.460 0.116 0.000 1.314 189 Y HN 0.900 nan 8.280 nan 0.000 0.509 190 S N -0.911 114.921 115.700 0.221 0.000 2.500 190 S HA -0.174 4.390 4.470 0.157 0.000 0.239 190 S C 0.826 175.475 174.600 0.083 0.000 0.989 190 S CA 1.383 59.648 58.200 0.110 0.000 0.951 190 S CB -0.409 62.840 63.200 0.082 0.000 0.759 190 S HN 0.798 nan 8.310 nan 0.000 0.523 191 D N -0.066 120.392 120.400 0.098 0.000 2.328 191 D HA 0.267 5.001 4.640 0.157 0.000 0.221 191 D C 1.376 177.707 176.300 0.051 0.000 1.072 191 D CA 0.495 54.529 54.000 0.056 0.000 0.850 191 D CB -0.491 40.331 40.800 0.036 0.000 0.922 191 D HN 0.556 nan 8.370 nan 0.000 0.516 192 G N -0.184 108.656 108.800 0.066 0.000 2.175 192 G HA2 -0.269 3.785 3.960 0.157 0.000 0.244 192 G HA3 -0.269 3.785 3.960 0.157 0.000 0.244 192 G C 0.433 175.346 174.900 0.022 0.000 0.982 192 G CA 0.214 45.336 45.100 0.036 0.000 0.641 192 G HN 0.430 nan 8.290 nan 0.000 0.527 193 T N 1.381 115.971 114.554 0.060 0.000 2.867 193 T HA 0.410 4.854 4.350 0.157 0.000 0.297 193 T C 0.480 175.115 174.700 -0.109 0.000 0.989 193 T CA 0.632 62.725 62.100 -0.011 0.000 1.159 193 T CB 1.133 70.072 68.868 0.118 0.000 0.928 193 T HN 0.596 nan 8.240 nan 0.000 0.538 194 R N 2.185 122.511 120.500 -0.291 0.000 2.740 194 R HA 0.524 4.958 4.340 0.157 0.000 0.282 194 R C -1.667 174.335 176.300 -0.497 0.000 0.969 194 R CA -0.749 55.194 56.100 -0.261 0.000 0.918 194 R CB 1.144 31.381 30.300 -0.105 0.000 1.175 194 R HN 0.617 nan 8.270 nan 0.000 0.464 195 Y N 1.010 121.367 120.300 0.095 0.000 2.442 195 Y HA 0.402 5.048 4.550 0.159 0.000 0.344 195 Y C -0.539 175.404 175.900 0.072 0.000 0.976 195 Y CA -0.795 57.373 58.100 0.113 0.000 1.040 195 Y CB 2.550 41.114 38.460 0.173 0.000 1.228 195 Y HN 0.473 nan 8.280 nan 0.000 0.451 196 E N 1.779 122.097 120.200 0.197 0.000 2.308 196 E HA 0.697 5.141 4.350 0.157 0.000 0.275 196 E C -1.732 174.941 176.600 0.121 0.000 0.890 196 E CA -1.033 55.444 56.400 0.129 0.000 0.754 196 E CB 3.451 33.199 29.700 0.079 0.000 1.207 196 E HN 0.344 nan 8.360 nan 0.000 0.426 197 V N 1.351 121.328 119.914 0.106 0.000 2.969 197 V HA 0.693 4.907 4.120 0.157 0.000 0.304 197 V C -1.620 174.540 176.094 0.110 0.000 1.192 197 V CA -0.252 62.109 62.300 0.102 0.000 0.962 197 V CB 2.220 34.097 31.823 0.090 0.000 1.045 197 V HN 0.663 nan 8.190 nan 0.000 0.428 198 S N 5.037 120.811 115.700 0.124 0.000 2.569 198 S HA 0.848 5.412 4.470 0.157 0.000 0.280 198 S C -1.832 172.908 174.600 0.233 0.000 1.111 198 S CA -0.409 57.879 58.200 0.146 0.000 0.887 198 S CB 1.849 65.104 63.200 0.091 0.000 1.095 198 S HN 1.149 nan 8.310 nan 0.000 0.476 199 Y N 1.361 121.703 120.300 0.069 0.000 2.513 199 Y HA 0.452 5.096 4.550 0.157 0.000 0.340 199 Y C -0.961 174.989 175.900 0.082 0.000 1.055 199 Y CA -0.569 57.573 58.100 0.069 0.000 1.020 199 Y CB 1.508 40.014 38.460 0.078 0.000 1.301 199 Y HN 0.757 nan 8.280 nan 0.000 0.453 200 E N 4.928 124.828 120.200 -0.500 0.000 2.167 200 E HA 0.537 4.981 4.350 0.157 0.000 0.284 200 E C -1.923 174.394 176.600 -0.472 0.000 1.016 200 E CA -0.515 55.679 56.400 -0.344 0.000 0.817 200 E CB 1.582 31.120 29.700 -0.271 0.000 1.080 200 E HN 0.506 nan 8.360 nan 0.000 0.397 201 V N 4.397 124.269 119.914 -0.069 0.000 2.851 201 V HA 0.200 4.414 4.120 0.157 0.000 0.307 201 V C -1.569 174.593 176.094 0.113 0.000 1.129 201 V CA -0.877 61.434 62.300 0.018 0.000 0.932 201 V CB 2.143 34.081 31.823 0.192 0.000 1.024 201 V HN 0.756 nan 8.190 nan 0.000 0.426 202 D N 4.539 124.956 120.400 0.028 0.000 2.411 202 D HA 0.188 4.922 4.640 0.157 0.000 0.225 202 D C 1.209 177.458 176.300 -0.086 0.000 1.156 202 D CA 0.362 54.361 54.000 -0.002 0.000 0.874 202 D CB 1.689 42.452 40.800 -0.062 0.000 1.034 202 D HN 0.622 nan 8.370 nan 0.000 0.502 203 V N 3.089 122.920 119.914 -0.140 0.000 2.720 203 V HA -0.194 4.020 4.120 0.157 0.000 0.256 203 V C 1.970 177.877 176.094 -0.312 0.000 1.082 203 V CA 1.119 63.286 62.300 -0.220 0.000 1.101 203 V CB -0.630 30.994 31.823 -0.332 0.000 0.693 203 V HN 0.382 nan 8.190 nan 0.000 0.479 204 R N 1.918 122.081 120.500 -0.563 0.000 2.189 204 R HA -0.047 4.387 4.340 0.157 0.000 0.223 204 R C 2.397 178.344 176.300 -0.587 0.000 1.092 204 R CA 1.493 56.903 56.100 -1.149 0.000 0.989 204 R CB -0.461 29.017 30.300 -1.369 0.000 0.876 204 R HN 0.806 nan 8.270 nan 0.000 0.457 205 S N -0.973 114.552 115.700 -0.292 0.000 2.575 205 S HA 0.086 4.649 4.470 0.157 0.000 0.215 205 S C 1.544 176.119 174.600 -0.040 0.000 0.966 205 S CA -0.105 58.015 58.200 -0.132 0.000 0.911 205 S CB 0.593 63.737 63.200 -0.092 0.000 0.780 205 S HN 0.023 nan 8.310 nan 0.000 0.514 206 V N 0.378 120.272 119.914 -0.034 0.000 3.151 206 V HA 0.451 4.665 4.120 0.157 0.000 0.241 206 V C 0.456 176.592 176.094 0.070 0.000 1.173 206 V CA 0.340 62.654 62.300 0.024 0.000 1.154 206 V CB -0.042 31.794 31.823 0.021 0.000 0.898 206 V HN 0.381 nan 8.190 nan 0.000 0.473 207 L N 1.292 122.582 121.223 0.112 0.000 2.323 207 L HA 0.537 4.971 4.340 0.157 0.000 0.265 207 L C -2.541 174.573 176.870 0.407 0.000 1.012 207 L CA -1.922 53.034 54.840 0.194 0.000 0.820 207 L CB 2.476 44.625 42.059 0.151 0.000 1.334 207 L HN 0.000 nan 8.230 nan 0.000 0.427 208 P HA 0.126 nan 4.420 nan 0.000 0.274 208 P C -0.198 177.166 177.300 0.107 0.000 1.256 208 P CA -0.315 62.935 63.100 0.250 0.000 0.795 208 P CB 0.873 32.649 31.700 0.127 0.000 1.038 209 E N -0.297 119.656 120.200 -0.411 0.000 2.118 209 E HA -0.154 4.290 4.350 0.157 0.000 0.195 209 E C -0.114 176.276 176.600 -0.350 0.000 0.992 209 E CA 1.504 57.374 56.400 -0.883 0.000 0.804 209 E CB -0.109 29.096 29.700 -0.826 0.000 0.741 209 E HN 0.475 nan 8.360 nan 0.000 0.458 210 W N 0.509 121.729 121.300 -0.132 0.000 2.529 210 W HA 0.389 5.138 4.660 0.148 0.000 0.321 210 W C -0.294 176.199 176.519 -0.044 0.000 1.047 210 W CA -0.781 56.520 57.345 -0.072 0.000 1.216 210 W CB 1.308 30.679 29.460 -0.148 0.000 1.357 210 W HN -0.242 nan 8.180 nan 0.000 0.489 211 V N 0.244 120.277 119.914 0.198 0.000 3.167 211 V HA 0.706 4.920 4.120 0.157 0.000 0.310 211 V C -0.714 175.398 176.094 0.030 0.000 1.207 211 V CA -1.828 60.515 62.300 0.072 0.000 1.059 211 V CB 2.177 34.001 31.823 0.002 0.000 1.079 211 V HN 0.563 nan 8.190 nan 0.000 0.446 212 R N 0.063 120.517 120.500 -0.076 0.000 2.803 212 R HA 0.862 5.295 4.340 0.157 0.000 0.276 212 R C -1.209 174.902 176.300 -0.315 0.000 0.978 212 R CA -0.608 55.416 56.100 -0.126 0.000 0.939 212 R CB 2.316 32.542 30.300 -0.123 0.000 1.179 212 R HN 0.985 nan 8.270 nan 0.000 0.472 213 V N -1.160 118.571 119.914 -0.305 0.000 2.715 213 V HA 1.019 5.233 4.120 0.157 0.000 0.310 213 V C 0.055 175.890 176.094 -0.431 0.000 1.054 213 V CA -0.353 61.653 62.300 -0.490 0.000 0.928 213 V CB 1.608 33.217 31.823 -0.356 0.000 1.007 213 V HN 0.962 nan 8.190 nan 0.000 0.437 214 G N 1.748 109.990 108.800 -0.930 0.000 2.435 214 G HA2 0.644 4.697 3.960 0.157 0.000 0.296 214 G HA3 0.644 4.697 3.960 0.157 0.000 0.296 214 G C -2.065 172.221 174.900 -1.023 0.000 1.240 214 G CA -0.643 43.989 45.100 -0.780 0.000 0.872 214 G HN 0.704 nan 8.290 nan 0.000 0.480 215 F N -0.181 119.604 119.950 -0.275 0.000 2.599 215 F HA 0.839 5.422 4.527 0.093 0.000 0.311 215 F C 0.377 176.209 175.800 0.053 0.000 1.076 215 F CA -0.717 57.219 58.000 -0.108 0.000 0.937 215 F CB 2.683 41.465 39.000 -0.364 0.000 1.282 215 F HN 0.550 nan 8.300 nan 0.000 0.460 216 S N 0.945 116.711 115.700 0.110 0.000 2.546 216 S HA 0.947 5.511 4.470 0.157 0.000 0.274 216 S C -1.470 173.034 174.600 -0.160 0.000 1.121 216 S CA -0.235 57.902 58.200 -0.105 0.000 0.887 216 S CB 1.575 64.526 63.200 -0.414 0.000 1.094 216 S HN 1.122 nan 8.310 nan 0.000 0.474 217 A N 1.591 124.277 122.820 -0.223 0.000 2.609 217 A HA 1.009 5.423 4.320 0.157 0.000 0.291 217 A C -0.959 176.419 177.584 -0.342 0.000 1.096 217 A CA -0.170 51.632 52.037 -0.391 0.000 0.684 217 A CB 1.111 19.739 19.000 -0.620 0.000 1.282 217 A HN 1.830 nan 8.150 nan 0.000 0.412 218 A N -0.171 122.420 122.820 -0.380 0.000 2.610 218 A HA 0.888 5.301 4.320 0.157 0.000 0.291 218 A C -0.748 176.814 177.584 -0.036 0.000 1.086 218 A CA -0.213 51.727 52.037 -0.160 0.000 0.677 218 A CB 1.259 20.204 19.000 -0.092 0.000 1.278 218 A HN 1.565 nan 8.150 nan 0.000 0.414 219 S N -0.660 115.067 115.700 0.045 0.000 2.575 219 S HA 0.674 5.238 4.470 0.157 0.000 0.278 219 S C 0.526 175.148 174.600 0.037 0.000 1.139 219 S CA -0.001 58.262 58.200 0.104 0.000 0.954 219 S CB 1.733 65.058 63.200 0.209 0.000 1.054 219 S HN 1.451 nan 8.310 nan 0.000 0.483 220 G N 1.059 109.845 108.800 -0.023 0.000 3.380 220 G HA2 0.212 4.266 3.960 0.157 0.000 0.188 220 G HA3 0.212 4.266 3.960 0.157 0.000 0.188 220 G C 0.730 175.617 174.900 -0.021 0.000 1.892 220 G CA -0.024 45.050 45.100 -0.043 0.000 0.912 220 G HN 0.668 nan 8.290 nan 0.000 0.609 221 E N -0.634 119.518 120.200 -0.079 0.000 2.152 221 E HA -0.020 4.424 4.350 0.157 0.000 0.192 221 E C 0.433 177.039 176.600 0.009 0.000 0.983 221 E CA 0.546 56.933 56.400 -0.022 0.000 0.818 221 E CB 0.124 29.792 29.700 -0.054 0.000 0.758 221 E HN 0.215 nan 8.360 nan 0.000 0.467 222 Q N -0.370 119.332 119.800 -0.164 0.000 2.215 222 Q HA 0.310 4.744 4.340 0.157 0.000 0.256 222 Q C -0.866 175.064 176.000 -0.117 0.000 0.972 222 Q CA -0.491 55.151 55.803 -0.269 0.000 0.889 222 Q CB 1.442 29.962 28.738 -0.364 0.000 1.281 222 Q HN 0.170 nan 8.270 nan 0.000 0.456 223 Y N -2.164 118.114 120.300 -0.037 0.000 2.670 223 Y HA 0.654 5.296 4.550 0.154 0.000 0.334 223 Y C -0.828 175.069 175.900 -0.005 0.000 1.185 223 Y CA -1.206 56.893 58.100 -0.000 0.000 1.053 223 Y CB 1.417 39.878 38.460 0.002 0.000 1.298 223 Y HN 0.574 nan 8.280 nan 0.000 0.459 224 Q N -0.582 119.321 119.800 0.173 0.000 2.721 224 Q HA 0.468 4.902 4.340 0.157 0.000 0.282 224 Q C -1.617 174.321 176.000 -0.104 0.000 0.932 224 Q CA -0.952 54.855 55.803 0.006 0.000 0.816 224 Q CB 1.948 30.613 28.738 -0.121 0.000 1.506 224 Q HN 0.901 nan 8.270 nan 0.000 0.399 225 T N -0.840 113.669 114.554 -0.076 0.000 2.899 225 T HA 0.444 4.888 4.350 0.157 0.000 0.295 225 T C -0.590 173.989 174.700 -0.202 0.000 1.033 225 T CA -0.169 61.907 62.100 -0.039 0.000 1.084 225 T CB 0.325 69.209 68.868 0.027 0.000 0.979 225 T HN 0.617 nan 8.240 nan 0.000 0.532 226 H N 0.092 119.205 119.070 0.073 0.000 2.953 226 H HA 0.411 5.070 4.556 0.171 0.000 0.290 226 H C -0.531 174.815 175.328 0.030 0.000 1.113 226 H CA -0.562 55.521 56.048 0.058 0.000 1.454 226 H CB 0.906 30.669 29.762 0.003 0.000 1.525 226 H HN 0.658 nan 8.280 nan 0.000 0.505 227 T N 3.752 118.402 114.554 0.161 0.000 2.756 227 T HA 0.204 4.648 4.350 0.157 0.000 0.290 227 T C -0.165 174.595 174.700 0.100 0.000 0.985 227 T CA -0.651 61.511 62.100 0.103 0.000 0.955 227 T CB 0.675 69.608 68.868 0.108 0.000 0.930 227 T HN 0.209 nan 8.240 nan 0.000 0.451 228 L N 3.954 125.150 121.223 -0.046 0.000 2.260 228 L HA 0.380 4.814 4.340 0.157 0.000 0.289 228 L C 0.951 177.857 176.870 0.060 0.000 1.057 228 L CA 0.305 55.075 54.840 -0.117 0.000 0.811 228 L CB 0.441 42.191 42.059 -0.516 0.000 1.184 228 L HN 0.634 nan 8.230 nan 0.000 0.429 229 E N 1.998 122.327 120.200 0.215 0.000 2.251 229 E HA 0.141 4.585 4.350 0.157 0.000 0.194 229 E C -0.185 176.664 176.600 0.414 0.000 0.964 229 E CA 0.582 57.161 56.400 0.298 0.000 0.868 229 E CB 0.341 30.158 29.700 0.195 0.000 0.828 229 E HN 0.728 nan 8.360 nan 0.000 0.481 230 S N -0.746 115.219 115.700 0.442 0.000 2.567 230 S HA 0.517 5.081 4.470 0.157 0.000 0.270 230 S C -2.119 172.813 174.600 0.552 0.000 1.152 230 S CA -1.094 57.325 58.200 0.365 0.000 0.835 230 S CB 1.667 65.000 63.200 0.222 0.000 1.115 230 S HN 0.207 nan 8.310 nan 0.000 0.459 231 W N 1.210 122.683 121.300 0.289 0.000 3.800 231 W HA 0.704 5.475 4.660 0.186 0.000 0.299 231 W C -1.931 174.825 176.519 0.394 0.000 1.231 231 W CA -0.331 57.271 57.345 0.428 0.000 1.232 231 W CB 1.390 31.190 29.460 0.567 0.000 1.291 231 W HN 0.873 nan 8.180 nan 0.000 0.514 232 S N 5.095 120.988 115.700 0.321 0.000 2.536 232 S HA 0.809 5.373 4.470 0.157 0.000 0.287 232 S C -1.804 172.662 174.600 -0.222 0.000 1.101 232 S CA -0.509 57.645 58.200 -0.076 0.000 0.950 232 S CB 1.894 65.095 63.200 0.000 0.000 1.056 232 S HN 0.345 nan 8.310 nan 0.000 0.481 233 F N 1.364 120.799 119.950 -0.858 0.000 2.591 233 F HA 0.684 5.320 4.527 0.181 0.000 0.309 233 F C -0.889 174.519 175.800 -0.654 0.000 1.098 233 F CA 0.006 57.542 58.000 -0.774 0.000 0.937 233 F CB 1.940 40.163 39.000 -1.296 0.000 1.250 233 F HN 0.503 nan 8.300 nan 0.000 0.447 234 T N 2.928 116.882 114.554 -1.000 0.000 2.933 234 T HA 0.626 5.070 4.350 0.157 0.000 0.305 234 T C -1.471 172.822 174.700 -0.678 0.000 1.092 234 T CA -0.863 60.875 62.100 -0.604 0.000 1.008 234 T CB 1.657 70.330 68.868 -0.325 0.000 1.102 234 T HN 0.702 nan 8.240 nan 0.000 0.469 235 S N 1.125 116.652 115.700 -0.288 0.000 2.536 235 S HA 0.845 5.409 4.470 0.157 0.000 0.271 235 S C -1.161 173.440 174.600 0.002 0.000 1.134 235 S CA -0.754 57.398 58.200 -0.080 0.000 0.897 235 S CB 2.073 65.339 63.200 0.111 0.000 1.094 235 S HN 0.592 nan 8.310 nan 0.000 0.473 236 T N 3.056 117.619 114.554 0.016 0.000 2.971 236 T HA 0.413 4.857 4.350 0.157 0.000 0.304 236 T C -0.539 174.153 174.700 -0.015 0.000 1.038 236 T CA -0.634 61.464 62.100 -0.004 0.000 1.007 236 T CB 0.970 69.825 68.868 -0.022 0.000 1.055 236 T HN 0.687 nan 8.240 nan 0.000 0.451 237 L N 3.720 124.907 121.223 -0.060 0.000 2.410 237 L HA 0.477 4.911 4.340 0.157 0.000 0.273 237 L C -0.440 176.346 176.870 -0.141 0.000 1.152 237 L CA -0.236 54.531 54.840 -0.121 0.000 0.855 237 L CB 0.311 42.236 42.059 -0.223 0.000 1.129 237 L HN 0.398 nan 8.230 nan 0.000 0.463 238 L N 2.957 124.102 121.223 -0.130 0.000 2.354 238 L HA 0.429 4.862 4.340 0.157 0.000 0.264 238 L C -0.949 175.833 176.870 -0.146 0.000 1.008 238 L CA -0.951 53.819 54.840 -0.117 0.000 0.819 238 L CB 1.937 43.975 42.059 -0.035 0.000 1.339 238 L HN 0.294 nan 8.230 nan 0.000 0.420 239 Y N 0.716 121.013 120.300 -0.005 0.000 2.377 239 Y HA 0.270 4.915 4.550 0.159 0.000 0.330 239 Y C 0.732 176.628 175.900 -0.007 0.000 1.108 239 Y CA 0.318 58.417 58.100 -0.001 0.000 1.308 239 Y CB 1.118 39.576 38.460 -0.003 0.000 1.216 239 Y HN 0.484 nan 8.280 nan 0.000 0.518 240 T N 0.000 114.645 114.554 0.152 0.000 3.816 240 T HA 0.000 4.444 4.350 0.157 0.000 0.228 240 T CA 0.000 62.145 62.100 0.076 0.000 1.349 240 T CB 0.000 68.890 68.868 0.037 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658