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 2arb_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 0.000 176.112 176.000 0.186 0.000 1.003 1 Q CA 0.000 55.932 55.803 0.215 0.000 1.022 1 Q CB 0.000 28.846 28.738 0.181 0.000 1.108 2 D N 0.800 121.272 120.400 0.120 0.000 2.224 2 D HA 0.010 4.750 4.640 0.166 0.000 0.205 2 D C 0.193 176.518 176.300 0.043 0.000 0.965 2 D CA 1.678 55.708 54.000 0.050 0.000 0.852 2 D CB 0.451 41.256 40.800 0.009 0.000 0.947 2 D HN 0.579 nan 8.370 nan 0.000 0.494 3 S N -0.263 115.478 115.700 0.069 0.000 2.526 3 S HA 0.668 5.237 4.470 0.166 0.000 0.293 3 S C -0.982 173.677 174.600 0.098 0.000 1.092 3 S CA -0.971 57.267 58.200 0.064 0.000 0.980 3 S CB 2.643 65.864 63.200 0.034 0.000 1.048 3 S HN 0.029 nan 8.310 nan 0.000 0.483 4 L N 1.545 122.831 121.223 0.105 0.000 2.513 4 L HA 0.856 5.296 4.340 0.166 0.000 0.261 4 L C -1.081 175.839 176.870 0.085 0.000 0.945 4 L CA 0.196 55.125 54.840 0.148 0.000 0.848 4 L CB 2.057 44.269 42.059 0.255 0.000 1.334 4 L HN 1.198 nan 8.230 nan 0.000 0.407 5 S N 2.878 118.606 115.700 0.047 0.000 2.550 5 S HA 0.932 5.501 4.470 0.166 0.000 0.270 5 S C -1.107 173.435 174.600 -0.097 0.000 1.145 5 S CA -0.582 57.543 58.200 -0.125 0.000 0.852 5 S CB 1.580 64.694 63.200 -0.144 0.000 1.119 5 S HN 1.049 nan 8.310 nan 0.000 0.465 6 F N -1.342 118.458 119.950 -0.250 0.000 2.668 6 F HA 0.952 5.576 4.527 0.161 0.000 0.309 6 F C -0.338 175.230 175.800 -0.387 0.000 1.117 6 F CA -0.702 57.059 58.000 -0.399 0.000 0.951 6 F CB 1.195 39.775 39.000 -0.700 0.000 1.323 6 F HN 0.947 nan 8.300 nan 0.000 0.451 7 G N 1.015 109.703 108.800 -0.186 0.000 2.732 7 G HA2 0.620 4.679 3.960 0.166 0.000 0.295 7 G HA3 0.620 4.679 3.960 0.166 0.000 0.295 7 G C -2.352 172.397 174.900 -0.252 0.000 1.456 7 G CA -0.687 44.319 45.100 -0.155 0.000 1.050 7 G HN 0.520 nan 8.290 nan 0.000 0.525 8 F N 2.932 122.838 119.950 -0.072 0.000 2.363 8 F HA 0.352 4.994 4.527 0.191 0.000 0.366 8 F C -1.676 173.977 175.800 -0.246 0.000 1.083 8 F CA -2.113 55.737 58.000 -0.250 0.000 1.176 8 F CB 2.744 41.376 39.000 -0.613 0.000 1.432 8 F HN 0.300 nan 8.300 nan 0.000 0.482 9 P HA -0.052 nan 4.420 nan 0.000 0.220 9 P C 0.316 177.617 177.300 0.002 0.000 1.148 9 P CA 1.252 64.360 63.100 0.014 0.000 0.803 9 P CB 0.252 31.959 31.700 0.010 0.000 0.782 10 T N -5.092 109.429 114.554 -0.054 0.000 2.787 10 T HA 0.549 4.998 4.350 0.166 0.000 0.297 10 T C -1.298 173.332 174.700 -0.118 0.000 1.221 10 T CA -0.730 61.367 62.100 -0.005 0.000 1.006 10 T CB 0.865 69.787 68.868 0.090 0.000 1.328 10 T HN -0.292 nan 8.240 nan 0.000 0.509 11 F N 1.364 121.436 119.950 0.203 0.000 2.453 11 F HA 0.479 5.117 4.527 0.186 0.000 0.358 11 F C -2.580 173.325 175.800 0.175 0.000 1.129 11 F CA -2.093 56.036 58.000 0.215 0.000 1.200 11 F CB 1.308 40.392 39.000 0.140 0.000 1.431 11 F HN 0.294 nan 8.300 nan 0.000 0.503 12 P HA 0.089 nan 4.420 nan 0.000 0.270 12 P C 0.706 178.136 177.300 0.217 0.000 1.223 12 P CA 0.264 63.490 63.100 0.211 0.000 0.785 12 P CB 0.911 32.708 31.700 0.163 0.000 0.923 13 S N 0.059 115.848 115.700 0.149 0.000 2.400 13 S HA -0.142 4.427 4.470 0.166 0.000 0.232 13 S C 0.754 175.426 174.600 0.120 0.000 1.025 13 S CA 1.409 59.678 58.200 0.114 0.000 0.993 13 S CB -0.868 62.370 63.200 0.064 0.000 0.808 13 S HN 0.666 nan 8.310 nan 0.000 0.478 14 D N 2.163 122.639 120.400 0.127 0.000 2.483 14 D HA 0.114 4.854 4.640 0.166 0.000 0.220 14 D C -0.339 176.061 176.300 0.166 0.000 1.173 14 D CA -0.218 53.852 54.000 0.118 0.000 0.964 14 D CB 0.223 41.075 40.800 0.086 0.000 1.046 14 D HN 0.057 nan 8.370 nan 0.000 0.517 15 Q N 1.456 121.380 119.800 0.207 0.000 2.245 15 Q HA 0.280 4.720 4.340 0.166 0.000 0.256 15 Q C 0.618 176.739 176.000 0.201 0.000 0.942 15 Q CA -0.655 55.310 55.803 0.270 0.000 0.896 15 Q CB 2.577 31.560 28.738 0.408 0.000 1.272 15 Q HN 0.319 nan 8.270 nan 0.000 0.442 16 K N 0.717 121.211 120.400 0.157 0.000 2.474 16 K HA 0.199 4.618 4.320 0.166 0.000 0.202 16 K C 0.241 176.845 176.600 0.007 0.000 1.248 16 K CA 0.169 56.503 56.287 0.077 0.000 0.946 16 K CB 0.796 33.321 32.500 0.042 0.000 1.102 16 K HN 0.373 nan 8.250 nan 0.000 0.541 17 N N 0.939 119.635 118.700 -0.006 0.000 2.238 17 N HA 0.177 5.016 4.740 0.166 0.000 0.222 17 N C -0.261 175.067 175.510 -0.303 0.000 1.133 17 N CA 0.092 52.999 53.050 -0.238 0.000 0.854 17 N CB 0.973 39.243 38.487 -0.362 0.000 1.041 17 N HN 0.074 nan 8.380 nan 0.000 0.510 18 L N 0.967 122.113 121.223 -0.129 0.000 2.329 18 L HA 0.548 4.988 4.340 0.166 0.000 0.279 18 L C -0.077 176.602 176.870 -0.319 0.000 1.014 18 L CA -0.699 53.976 54.840 -0.276 0.000 0.814 18 L CB 2.150 43.933 42.059 -0.460 0.000 1.257 18 L HN -0.189 nan 8.230 nan 0.000 0.424 19 I N 2.571 122.947 120.570 -0.323 0.000 2.321 19 I HA 0.272 4.542 4.170 0.166 0.000 0.291 19 I C -0.754 175.207 176.117 -0.261 0.000 0.998 19 I CA -0.201 60.989 61.300 -0.183 0.000 1.227 19 I CB 0.906 38.832 38.000 -0.124 0.000 1.368 19 I HN 0.316 nan 8.210 nan 0.000 0.466 20 F N 5.048 124.980 119.950 -0.029 0.000 2.410 20 F HA 0.436 5.087 4.527 0.205 0.000 0.349 20 F C 0.383 176.166 175.800 -0.029 0.000 1.117 20 F CA -0.320 57.662 58.000 -0.031 0.000 1.104 20 F CB 1.109 40.089 39.000 -0.034 0.000 1.122 20 F HN 0.381 nan 8.300 nan 0.000 0.483 21 Q N 1.666 121.544 119.800 0.130 0.000 2.377 21 Q HA 0.621 5.060 4.340 0.166 0.000 0.271 21 Q C 0.453 176.482 176.000 0.048 0.000 1.077 21 Q CA -0.554 55.287 55.803 0.064 0.000 0.820 21 Q CB 2.471 31.223 28.738 0.023 0.000 1.347 21 Q HN 0.903 nan 8.270 nan 0.000 0.444 22 G N 2.202 111.014 108.800 0.021 0.000 2.550 22 G HA2 -0.306 3.754 3.960 0.166 0.000 0.277 22 G HA3 -0.306 3.754 3.960 0.166 0.000 0.277 22 G C -0.063 174.842 174.900 0.009 0.000 1.190 22 G CA 0.299 45.401 45.100 0.002 0.000 0.971 22 G HN 0.743 nan 8.290 nan 0.000 0.559 23 D N 1.893 122.294 120.400 0.001 0.000 2.340 23 D HA 0.406 5.145 4.640 0.166 0.000 0.220 23 D C 1.526 177.832 176.300 0.010 0.000 1.039 23 D CA 0.904 54.902 54.000 -0.003 0.000 0.866 23 D CB -0.212 40.581 40.800 -0.010 0.000 0.913 23 D HN 0.886 nan 8.370 nan 0.000 0.523 24 A N 1.202 124.054 122.820 0.053 0.000 2.540 24 A HA 0.326 4.745 4.320 0.166 0.000 0.239 24 A C 0.567 178.200 177.584 0.081 0.000 1.061 24 A CA 0.114 52.215 52.037 0.107 0.000 0.758 24 A CB 0.184 19.299 19.000 0.191 0.000 0.991 24 A HN 0.099 nan 8.150 nan 0.000 0.502 25 Q N 1.728 121.539 119.800 0.019 0.000 2.522 25 Q HA 0.609 5.048 4.340 0.166 0.000 0.285 25 Q C -1.192 174.773 176.000 -0.058 0.000 0.982 25 Q CA -0.909 54.797 55.803 -0.161 0.000 0.805 25 Q CB 0.868 29.504 28.738 -0.169 0.000 1.457 25 Q HN 0.856 nan 8.270 nan 0.000 0.394 26 I N 1.610 122.119 120.570 -0.101 0.000 2.395 26 I HA 0.558 4.827 4.170 0.166 0.000 0.289 26 I C 0.119 176.235 176.117 -0.003 0.000 1.023 26 I CA -0.243 61.061 61.300 0.006 0.000 1.350 26 I CB 0.870 38.914 38.000 0.074 0.000 1.409 26 I HN 0.756 nan 8.210 nan 0.000 0.507 27 K N 3.278 123.694 120.400 0.026 0.000 2.535 27 K HA 0.361 4.780 4.320 0.166 0.000 0.251 27 K C 0.244 176.876 176.600 0.054 0.000 0.942 27 K CA -0.290 56.014 56.287 0.027 0.000 0.798 27 K CB 1.646 34.153 32.500 0.013 0.000 1.267 27 K HN 0.687 nan 8.250 nan 0.000 0.434 28 N N 3.016 121.751 118.700 0.057 0.000 2.725 28 N HA -0.237 4.603 4.740 0.166 0.000 0.251 28 N C 0.077 175.647 175.510 0.101 0.000 1.031 28 N CA 1.073 54.164 53.050 0.069 0.000 0.720 28 N CB -1.912 36.610 38.487 0.059 0.000 0.930 28 N HN 0.940 nan 8.380 nan 0.000 0.543 29 N N -3.753 115.023 118.700 0.128 0.000 2.753 29 N HA -0.150 4.689 4.740 0.166 0.000 0.251 29 N C 0.143 175.811 175.510 0.264 0.000 1.097 29 N CA 1.574 54.737 53.050 0.187 0.000 0.786 29 N CB -1.566 37.013 38.487 0.153 0.000 1.137 29 N HN 2.193 nan 8.380 nan 0.000 0.566 30 A N -0.742 122.202 122.820 0.207 0.000 2.527 30 A HA 0.736 5.155 4.320 0.166 0.000 0.293 30 A C -0.197 177.394 177.584 0.012 0.000 1.117 30 A CA -0.481 51.672 52.037 0.192 0.000 0.723 30 A CB 1.858 20.942 19.000 0.141 0.000 1.313 30 A HN -0.031 nan 8.150 nan 0.000 0.411 31 V N 2.334 122.118 119.914 -0.218 0.000 2.406 31 V HA 0.272 4.491 4.120 0.166 0.000 0.272 31 V C -0.468 175.557 176.094 -0.115 0.000 1.043 31 V CA -0.409 61.734 62.300 -0.263 0.000 0.915 31 V CB 1.186 32.667 31.823 -0.569 0.000 0.988 31 V HN 0.772 nan 8.190 nan 0.000 0.466 32 Q N 4.885 124.663 119.800 -0.037 0.000 2.421 32 Q HA 0.374 4.814 4.340 0.166 0.000 0.242 32 Q C 0.786 176.791 176.000 0.009 0.000 1.024 32 Q CA -0.129 55.676 55.803 0.004 0.000 0.891 32 Q CB 1.541 30.287 28.738 0.014 0.000 1.222 32 Q HN 0.692 nan 8.270 nan 0.000 0.483 33 L N 0.867 122.096 121.223 0.010 0.000 2.093 33 L HA -0.093 4.346 4.340 0.166 0.000 0.208 33 L C 1.167 178.048 176.870 0.018 0.000 1.085 33 L CA 1.125 55.964 54.840 -0.003 0.000 0.755 33 L CB -0.166 41.865 42.059 -0.046 0.000 0.904 33 L HN 0.478 nan 8.230 nan 0.000 0.435 34 T N -2.600 111.998 114.554 0.075 0.000 2.925 34 T HA 0.268 4.717 4.350 0.166 0.000 0.285 34 T C -0.223 174.510 174.700 0.055 0.000 1.021 34 T CA -0.912 61.236 62.100 0.080 0.000 1.042 34 T CB 2.159 71.144 68.868 0.196 0.000 1.037 34 T HN -0.056 nan 8.240 nan 0.000 0.481 35 K N 1.359 121.773 120.400 0.024 0.000 2.436 35 K HA 0.286 4.705 4.320 0.166 0.000 0.275 35 K C -0.084 176.508 176.600 -0.013 0.000 0.999 35 K CA -0.134 56.150 56.287 -0.004 0.000 0.980 35 K CB 0.123 32.610 32.500 -0.023 0.000 0.919 35 K HN 0.923 nan 8.250 nan 0.000 0.484 36 T N 0.570 115.112 114.554 -0.021 0.000 2.893 36 T HA 0.263 4.712 4.350 0.166 0.000 0.291 36 T C -0.437 174.240 174.700 -0.039 0.000 1.028 36 T CA -1.148 60.935 62.100 -0.029 0.000 0.995 36 T CB 1.441 70.303 68.868 -0.009 0.000 1.051 36 T HN 0.648 nan 8.240 nan 0.000 0.470 37 D N 1.188 121.558 120.400 -0.051 0.000 2.376 37 D HA 0.185 4.924 4.640 0.166 0.000 0.268 37 D C 1.808 178.090 176.300 -0.030 0.000 1.252 37 D CA -0.007 53.965 54.000 -0.046 0.000 1.041 37 D CB -0.132 40.635 40.800 -0.056 0.000 1.109 37 D HN 0.528 nan 8.370 nan 0.000 0.552 38 S N -0.827 114.857 115.700 -0.027 0.000 2.383 38 S HA -0.233 4.336 4.470 0.166 0.000 0.229 38 S C 1.335 175.927 174.600 -0.012 0.000 1.030 38 S CA 0.952 59.141 58.200 -0.018 0.000 1.002 38 S CB -0.706 62.484 63.200 -0.017 0.000 0.829 38 S HN 0.505 nan 8.310 nan 0.000 0.467 39 N N 1.582 120.275 118.700 -0.012 0.000 2.515 39 N HA 0.118 4.958 4.740 0.166 0.000 0.185 39 N C 1.289 176.798 175.510 -0.001 0.000 1.109 39 N CA 0.879 53.926 53.050 -0.005 0.000 0.903 39 N CB 0.029 38.514 38.487 -0.004 0.000 0.969 39 N HN 0.747 nan 8.380 nan 0.000 0.450 40 G N 0.915 109.711 108.800 -0.006 0.000 2.132 40 G HA2 -0.246 3.813 3.960 0.166 0.000 0.234 40 G HA3 -0.246 3.813 3.960 0.166 0.000 0.234 40 G C -0.283 174.619 174.900 0.003 0.000 0.989 40 G CA -0.339 44.761 45.100 0.001 0.000 0.676 40 G HN 0.388 nan 8.290 nan 0.000 0.522 41 N N 1.926 120.621 118.700 -0.009 0.000 2.498 41 N HA 0.508 5.347 4.740 0.166 0.000 0.287 41 N C -2.260 173.225 175.510 -0.041 0.000 1.097 41 N CA -1.430 51.614 53.050 -0.009 0.000 0.973 41 N CB 1.745 40.224 38.487 -0.014 0.000 1.153 41 N HN 0.125 nan 8.380 nan 0.000 0.472 42 P HA 0.034 nan 4.420 nan 0.000 0.272 42 P C -0.792 176.302 177.300 -0.343 0.000 1.223 42 P CA -0.199 62.866 63.100 -0.058 0.000 0.784 42 P CB 1.065 32.830 31.700 0.108 0.000 0.923 43 V N -1.307 118.400 119.914 -0.344 0.000 3.001 43 V HA 0.864 5.084 4.120 0.166 0.000 0.314 43 V C -0.112 175.763 176.094 -0.365 0.000 1.099 43 V CA -1.372 60.609 62.300 -0.533 0.000 0.989 43 V CB 1.276 32.939 31.823 -0.266 0.000 1.040 43 V HN 0.722 nan 8.190 nan 0.000 0.434 44 A N 1.406 124.033 122.820 -0.323 0.000 2.327 44 A HA 0.626 5.045 4.320 0.166 0.000 0.255 44 A C 0.885 178.472 177.584 0.005 0.000 1.099 44 A CA 0.473 52.532 52.037 0.037 0.000 0.801 44 A CB 0.210 19.300 19.000 0.150 0.000 1.062 44 A HN 2.484 nan 8.150 nan 0.000 0.496 45 S N -1.123 114.599 115.700 0.036 0.000 3.667 45 S HA -0.122 4.447 4.470 0.166 0.000 0.405 45 S C -0.047 174.552 174.600 -0.002 0.000 0.913 45 S CA 1.048 59.254 58.200 0.010 0.000 1.288 45 S CB -1.455 61.746 63.200 0.001 0.000 0.905 45 S HN 2.238 nan 8.310 nan 0.000 0.550 46 T N 1.342 115.900 114.554 0.006 0.000 2.900 46 T HA 0.731 5.181 4.350 0.166 0.000 0.303 46 T C -0.944 173.747 174.700 -0.015 0.000 1.142 46 T CA -0.106 61.991 62.100 -0.004 0.000 1.007 46 T CB 1.879 70.749 68.868 0.003 0.000 1.156 46 T HN 0.591 nan 8.240 nan 0.000 0.490 47 V N 1.937 121.833 119.914 -0.031 0.000 2.888 47 V HA 0.941 5.160 4.120 0.166 0.000 0.309 47 V C 0.307 176.371 176.094 -0.050 0.000 1.114 47 V CA -0.428 61.837 62.300 -0.058 0.000 0.940 47 V CB 2.057 33.840 31.823 -0.066 0.000 1.021 47 V HN 1.295 nan 8.190 nan 0.000 0.426 48 G N 3.001 111.762 108.800 -0.065 0.000 2.742 48 G HA2 0.787 4.846 3.960 0.166 0.000 0.296 48 G HA3 0.787 4.846 3.960 0.166 0.000 0.296 48 G C -1.658 173.217 174.900 -0.043 0.000 1.436 48 G CA -0.796 44.285 45.100 -0.032 0.000 0.928 48 G HN 0.598 nan 8.290 nan 0.000 0.520 49 R N -0.172 120.326 120.500 -0.005 0.000 2.739 49 R HA 0.682 5.121 4.340 0.166 0.000 0.271 49 R C -0.909 175.396 176.300 0.007 0.000 1.010 49 R CA -0.930 55.183 56.100 0.021 0.000 0.897 49 R CB 2.480 32.808 30.300 0.047 0.000 1.236 49 R HN 0.719 nan 8.270 nan 0.000 0.466 50 I N -1.241 119.316 120.570 -0.021 0.000 2.828 50 I HA 0.662 4.931 4.170 0.166 0.000 0.302 50 I C -1.163 174.884 176.117 -0.117 0.000 1.101 50 I CA -1.183 60.013 61.300 -0.174 0.000 1.031 50 I CB 2.090 39.891 38.000 -0.332 0.000 1.231 50 I HN 0.339 nan 8.210 nan 0.000 0.427 51 L N 3.628 124.765 121.223 -0.144 0.000 2.409 51 L HA 0.518 4.957 4.340 0.166 0.000 0.262 51 L C -0.927 175.950 176.870 0.012 0.000 0.992 51 L CA -0.658 54.127 54.840 -0.092 0.000 0.817 51 L CB 2.474 44.451 42.059 -0.137 0.000 1.350 51 L HN 0.546 nan 8.230 nan 0.000 0.411 52 F N 0.700 120.641 119.950 -0.014 0.000 2.429 52 F HA 0.124 4.738 4.527 0.145 0.000 0.348 52 F C 1.512 177.226 175.800 -0.142 0.000 1.109 52 F CA 0.308 58.230 58.000 -0.131 0.000 1.232 52 F CB 1.567 40.362 39.000 -0.343 0.000 1.157 52 F HN 0.641 nan 8.300 nan 0.000 0.564 53 S N 4.207 119.409 115.700 -0.830 0.000 2.368 53 S HA 0.066 4.635 4.470 0.166 0.000 0.224 53 S C 1.022 175.405 174.600 -0.362 0.000 1.029 53 S CA 0.360 58.249 58.200 -0.517 0.000 0.988 53 S CB -0.771 62.133 63.200 -0.493 0.000 0.838 53 S HN 0.823 nan 8.310 nan 0.000 0.462 54 A N 2.028 124.591 122.820 -0.428 0.000 2.440 54 A HA 0.372 4.792 4.320 0.166 0.000 0.251 54 A C 0.229 177.897 177.584 0.141 0.000 1.089 54 A CA -0.457 51.566 52.037 -0.024 0.000 0.779 54 A CB 0.026 19.136 19.000 0.183 0.000 1.022 54 A HN 0.623 nan 8.150 nan 0.000 0.492 55 Q N 0.646 120.519 119.800 0.122 0.000 2.327 55 Q HA 0.403 4.842 4.340 0.166 0.000 0.254 55 Q C -0.671 175.570 176.000 0.401 0.000 0.952 55 Q CA -0.321 55.612 55.803 0.217 0.000 0.884 55 Q CB 1.321 30.147 28.738 0.147 0.000 1.224 55 Q HN 0.520 nan 8.270 nan 0.000 0.422 56 V N 2.141 122.254 119.914 0.331 0.000 2.427 56 V HA 0.062 4.281 4.120 0.166 0.000 0.286 56 V C -0.276 175.899 176.094 0.135 0.000 1.034 56 V CA -0.651 61.809 62.300 0.267 0.000 0.893 56 V CB 1.133 33.061 31.823 0.174 0.000 0.982 56 V HN 0.648 nan 8.190 nan 0.000 0.452 57 H N 4.453 123.354 119.070 -0.282 0.000 2.969 57 H HA 0.256 4.911 4.556 0.164 0.000 0.269 57 H C 0.387 175.488 175.328 -0.379 0.000 1.223 57 H CA -0.537 54.976 56.048 -0.891 0.000 1.400 57 H CB 1.023 30.081 29.762 -1.173 0.000 1.500 57 H HN 0.557 nan 8.280 nan 0.000 0.486 58 L N 5.946 127.099 121.223 -0.117 0.000 2.109 58 L HA 0.116 4.555 4.340 0.166 0.000 0.207 58 L C 0.117 177.068 176.870 0.135 0.000 1.086 58 L CA 0.963 55.844 54.840 0.069 0.000 0.760 58 L CB 0.006 42.167 42.059 0.171 0.000 0.910 58 L HN 0.602 nan 8.230 nan 0.000 0.437 59 W N -1.369 119.786 121.300 -0.242 0.000 3.066 59 W HA 0.495 5.252 4.660 0.161 0.000 0.330 59 W C -1.234 175.066 176.519 -0.365 0.000 1.253 59 W CA -0.922 56.272 57.345 -0.251 0.000 1.187 59 W CB 0.647 30.052 29.460 -0.090 0.000 1.434 59 W HN -0.091 nan 8.180 nan 0.000 0.572 60 E N 2.192 122.308 120.200 -0.139 0.000 2.255 60 E HA 0.156 4.605 4.350 0.166 0.000 0.256 60 E C 0.588 177.218 176.600 0.049 0.000 0.887 60 E CA -0.325 55.928 56.400 -0.245 0.000 0.782 60 E CB 2.474 31.975 29.700 -0.333 0.000 1.214 60 E HN 0.540 nan 8.360 nan 0.000 0.417 61 K N 1.824 122.237 120.400 0.021 0.000 2.009 61 K HA -0.168 4.251 4.320 0.166 0.000 0.210 61 K C 1.824 178.503 176.600 0.131 0.000 1.049 61 K CA 2.102 58.522 56.287 0.222 0.000 0.929 61 K CB -0.042 32.563 32.500 0.176 0.000 0.714 61 K HN 0.511 nan 8.250 nan 0.000 0.440 62 S N -0.150 115.594 115.700 0.072 0.000 2.440 62 S HA -0.148 4.421 4.470 0.166 0.000 0.240 62 S C 1.652 176.290 174.600 0.064 0.000 1.014 62 S CA 1.653 59.893 58.200 0.066 0.000 0.980 62 S CB -0.292 62.942 63.200 0.057 0.000 0.775 62 S HN 0.416 nan 8.310 nan 0.000 0.499 63 S N -1.177 114.555 115.700 0.053 0.000 2.701 63 S HA 0.424 4.993 4.470 0.166 0.000 0.242 63 S C 0.523 175.157 174.600 0.057 0.000 1.025 63 S CA 0.197 58.426 58.200 0.048 0.000 1.016 63 S CB -0.019 63.182 63.200 0.003 0.000 0.977 63 S HN 0.464 nan 8.310 nan 0.000 0.546 64 S N 1.056 116.807 115.700 0.084 0.000 3.521 64 S HA -0.167 4.402 4.470 0.166 0.000 0.328 64 S C 0.149 174.785 174.600 0.060 0.000 1.165 64 S CA 0.643 58.900 58.200 0.094 0.000 0.941 64 S CB -1.381 61.869 63.200 0.083 0.000 0.951 64 S HN 0.727 nan 8.310 nan 0.000 0.539 65 R N -0.108 120.399 120.500 0.012 0.000 2.598 65 R HA 0.716 5.155 4.340 0.166 0.000 0.279 65 R C -0.299 176.016 176.300 0.025 0.000 0.984 65 R CA -0.634 55.431 56.100 -0.059 0.000 0.999 65 R CB 1.269 31.430 30.300 -0.233 0.000 1.114 65 R HN 0.128 nan 8.270 nan 0.000 0.493 66 V N 1.040 120.974 119.914 0.033 0.000 2.841 66 V HA 0.461 4.681 4.120 0.166 0.000 0.310 66 V C -0.322 175.843 176.094 0.117 0.000 1.090 66 V CA -1.138 61.242 62.300 0.133 0.000 0.930 66 V CB 1.924 33.849 31.823 0.171 0.000 1.014 66 V HN 0.954 nan 8.190 nan 0.000 0.425 67 A N 2.736 125.667 122.820 0.186 0.000 2.371 67 A HA 0.520 4.940 4.320 0.166 0.000 0.257 67 A C 0.021 177.775 177.584 0.284 0.000 1.089 67 A CA -0.107 52.049 52.037 0.198 0.000 0.794 67 A CB -0.071 19.069 19.000 0.232 0.000 1.029 67 A HN 0.948 nan 8.150 nan 0.000 0.488 68 N N 0.556 119.341 118.700 0.143 0.000 2.426 68 N HA 0.596 5.435 4.740 0.166 0.000 0.275 68 N C -0.867 174.709 175.510 0.110 0.000 1.019 68 N CA -0.343 52.736 53.050 0.047 0.000 0.941 68 N CB 0.392 38.856 38.487 -0.037 0.000 1.123 68 N HN 0.532 nan 8.380 nan 0.000 0.486 69 F N 0.399 120.395 119.950 0.076 0.000 2.603 69 F HA 0.598 5.231 4.527 0.178 0.000 0.317 69 F C -1.031 174.696 175.800 -0.121 0.000 1.066 69 F CA -0.941 56.992 58.000 -0.112 0.000 0.941 69 F CB 1.435 40.380 39.000 -0.091 0.000 1.291 69 F HN 0.279 nan 8.300 nan 0.000 0.472 70 Q N 1.185 120.954 119.800 -0.051 0.000 2.331 70 Q HA 0.545 4.984 4.340 0.166 0.000 0.272 70 Q C -1.572 174.404 176.000 -0.040 0.000 1.062 70 Q CA -1.078 54.715 55.803 -0.017 0.000 0.806 70 Q CB 2.465 31.152 28.738 -0.085 0.000 1.312 70 Q HN 0.823 nan 8.270 nan 0.000 0.431 71 S N 1.991 117.792 115.700 0.169 0.000 2.647 71 S HA 0.308 4.877 4.470 0.166 0.000 0.300 71 S C -1.390 173.397 174.600 0.311 0.000 1.129 71 S CA -0.449 57.935 58.200 0.308 0.000 1.029 71 S CB 1.149 64.466 63.200 0.195 0.000 1.007 71 S HN 0.486 nan 8.310 nan 0.000 0.484 72 Q N 4.235 124.256 119.800 0.368 0.000 2.316 72 Q HA 0.638 5.077 4.340 0.166 0.000 0.264 72 Q C -1.485 174.811 176.000 0.494 0.000 0.987 72 Q CA -0.544 55.399 55.803 0.233 0.000 0.852 72 Q CB 1.301 30.109 28.738 0.117 0.000 1.287 72 Q HN 0.750 nan 8.270 nan 0.000 0.448 73 F N -0.725 119.362 119.950 0.228 0.000 2.713 73 F HA 0.703 5.353 4.527 0.205 0.000 0.311 73 F C -1.171 174.697 175.800 0.114 0.000 1.141 73 F CA -1.016 57.127 58.000 0.238 0.000 0.939 73 F CB 1.078 40.231 39.000 0.255 0.000 1.325 73 F HN 0.342 nan 8.300 nan 0.000 0.453 74 S N 1.202 117.084 115.700 0.303 0.000 2.548 74 S HA 0.921 5.491 4.470 0.166 0.000 0.286 74 S C -1.270 173.454 174.600 0.208 0.000 1.098 74 S CA -0.632 57.629 58.200 0.101 0.000 0.930 74 S CB 2.067 65.290 63.200 0.039 0.000 1.070 74 S HN 1.418 nan 8.310 nan 0.000 0.480 75 F N -0.817 119.165 119.950 0.052 0.000 2.662 75 F HA 0.910 5.546 4.527 0.181 0.000 0.312 75 F C -0.826 175.021 175.800 0.077 0.000 1.113 75 F CA -0.744 57.282 58.000 0.043 0.000 0.951 75 F CB 1.276 40.278 39.000 0.003 0.000 1.344 75 F HN 0.858 nan 8.300 nan 0.000 0.462 76 S N 1.285 117.176 115.700 0.319 0.000 2.564 76 S HA 0.868 5.437 4.470 0.166 0.000 0.274 76 S C -1.695 173.098 174.600 0.322 0.000 1.124 76 S CA -0.882 57.461 58.200 0.238 0.000 0.869 76 S CB 1.885 65.162 63.200 0.127 0.000 1.105 76 S HN 0.892 nan 8.310 nan 0.000 0.472 77 L N 1.227 122.614 121.223 0.274 0.000 2.381 77 L HA 0.695 5.134 4.340 0.166 0.000 0.268 77 L C -0.416 176.510 176.870 0.092 0.000 0.997 77 L CA -0.689 54.252 54.840 0.168 0.000 0.818 77 L CB 2.151 44.344 42.059 0.224 0.000 1.310 77 L HN 0.671 nan 8.230 nan 0.000 0.416 78 K N 1.469 121.891 120.400 0.038 0.000 2.468 78 K HA 0.703 5.122 4.320 0.166 0.000 0.252 78 K C -1.400 175.221 176.600 0.035 0.000 0.932 78 K CA -0.541 55.770 56.287 0.039 0.000 0.794 78 K CB 2.544 35.070 32.500 0.044 0.000 1.241 78 K HN 0.523 nan 8.250 nan 0.000 0.428 79 S N 1.835 117.559 115.700 0.039 0.000 2.543 79 S HA 0.361 4.931 4.470 0.166 0.000 0.273 79 S C -2.299 172.327 174.600 0.042 0.000 1.152 79 S CA -1.033 57.200 58.200 0.055 0.000 0.910 79 S CB 1.280 64.496 63.200 0.027 0.000 1.105 79 S HN 0.507 nan 8.310 nan 0.000 0.465 80 P HA 0.148 nan 4.420 nan 0.000 0.231 80 P C 0.225 177.534 177.300 0.014 0.000 1.168 80 P CA 0.198 63.325 63.100 0.045 0.000 0.779 80 P CB 0.062 31.805 31.700 0.072 0.000 0.844 81 L N 0.648 121.858 121.223 -0.021 0.000 2.464 81 L HA 0.105 4.544 4.340 0.166 0.000 0.264 81 L C 2.060 178.906 176.870 -0.040 0.000 1.199 81 L CA -0.091 54.706 54.840 -0.071 0.000 0.818 81 L CB 0.298 42.234 42.059 -0.204 0.000 1.102 81 L HN -0.077 nan 8.230 nan 0.000 0.473 82 S N -0.335 115.346 115.700 -0.032 0.000 2.489 82 S HA -0.051 4.519 4.470 0.166 0.000 0.228 82 S C 0.638 175.239 174.600 0.002 0.000 0.995 82 S CA 0.347 58.540 58.200 -0.012 0.000 0.934 82 S CB -0.375 62.820 63.200 -0.009 0.000 0.771 82 S HN 0.830 nan 8.310 nan 0.000 0.522 83 N N 1.301 120.001 118.700 -0.000 0.000 2.765 83 N HA 0.344 5.183 4.740 0.166 0.000 0.277 83 N C 0.004 175.564 175.510 0.083 0.000 1.750 83 N CA -0.354 52.733 53.050 0.060 0.000 0.827 83 N CB 0.082 38.621 38.487 0.086 0.000 1.200 83 N HN 0.223 nan 8.380 nan 0.000 0.494 84 G N 0.000 108.828 108.800 0.047 0.000 2.414 84 G HA2 0.476 4.535 3.960 0.166 0.000 0.236 84 G HA3 0.476 4.535 3.960 0.166 0.000 0.236 84 G C -0.426 174.553 174.900 0.132 0.000 1.293 84 G CA 0.117 45.235 45.100 0.029 0.000 0.869 84 G HN 0.731 nan 8.290 nan 0.000 0.556 85 A N 1.541 124.411 122.820 0.083 0.000 2.594 85 A HA 0.690 5.109 4.320 0.166 0.000 0.291 85 A C -0.106 177.614 177.584 0.226 0.000 1.105 85 A CA -0.543 51.575 52.037 0.135 0.000 0.694 85 A CB 1.483 20.374 19.000 -0.183 0.000 1.291 85 A HN 0.505 nan 8.150 nan 0.000 0.410 86 D N -0.768 119.812 120.400 0.301 0.000 2.454 86 D HA 0.444 5.184 4.640 0.166 0.000 0.219 86 D C 0.607 177.103 176.300 0.326 0.000 1.081 86 D CA 1.429 55.581 54.000 0.252 0.000 0.867 86 D CB 0.959 41.846 40.800 0.145 0.000 1.054 86 D HN 1.199 nan 8.370 nan 0.000 0.500 87 G N 0.261 109.302 108.800 0.401 0.000 2.359 87 G HA2 0.152 4.212 3.960 0.166 0.000 0.314 87 G HA3 0.152 4.212 3.960 0.166 0.000 0.314 87 G C -1.925 173.003 174.900 0.046 0.000 1.364 87 G CA -0.873 44.414 45.100 0.313 0.000 0.978 87 G HN 0.122 nan 8.290 nan 0.000 0.615 88 I N -0.030 120.575 120.570 0.059 0.000 2.689 88 I HA 0.858 5.127 4.170 0.166 0.000 0.299 88 I C -0.168 175.975 176.117 0.044 0.000 1.059 88 I CA -0.974 60.274 61.300 -0.086 0.000 1.055 88 I CB 1.949 39.789 38.000 -0.265 0.000 1.243 88 I HN 1.522 nan 8.210 nan 0.000 0.425 89 A N 5.570 128.417 122.820 0.045 0.000 2.475 89 A HA 0.636 5.055 4.320 0.166 0.000 0.301 89 A C -1.654 176.005 177.584 0.125 0.000 1.059 89 A CA -0.437 51.676 52.037 0.128 0.000 0.710 89 A CB 1.271 20.267 19.000 -0.008 0.000 1.288 89 A HN 0.630 nan 8.150 nan 0.000 0.408 90 F N 3.031 122.953 119.950 -0.047 0.000 2.404 90 F HA 0.752 5.380 4.527 0.168 0.000 0.345 90 F C -0.818 174.893 175.800 -0.148 0.000 1.110 90 F CA -1.492 56.190 58.000 -0.530 0.000 1.130 90 F CB 0.692 39.414 39.000 -0.463 0.000 1.129 90 F HN 0.580 nan 8.300 nan 0.000 0.500 91 F N 5.101 124.264 119.950 -1.313 0.000 2.643 91 F HA 0.816 5.253 4.527 -0.149 0.000 0.314 91 F C -2.034 173.206 175.800 -0.933 0.000 1.096 91 F CA -2.004 55.448 58.000 -0.913 0.000 0.953 91 F CB 1.080 39.763 39.000 -0.529 0.000 1.345 91 F HN 0.285 nan 8.300 nan 0.000 0.468 92 I N 2.181 122.433 120.570 -0.529 0.000 2.499 92 I HA 0.822 5.091 4.170 0.166 0.000 0.288 92 I C -0.480 175.523 176.117 -0.190 0.000 1.048 92 I CA -0.831 60.185 61.300 -0.474 0.000 1.062 92 I CB 1.603 39.389 38.000 -0.356 0.000 1.238 92 I HN 1.069 nan 8.210 nan 0.000 0.426 93 A N 6.726 129.440 122.820 -0.177 0.000 2.567 93 A HA 0.913 5.332 4.320 0.166 0.000 0.289 93 A C -3.001 174.561 177.584 -0.035 0.000 1.177 93 A CA -1.638 50.379 52.037 -0.034 0.000 0.694 93 A CB 1.469 20.525 19.000 0.093 0.000 1.292 93 A HN 0.378 nan 8.150 nan 0.000 0.425 94 P HA 0.248 nan 4.420 nan 0.000 0.269 94 P C -2.056 175.239 177.300 -0.008 0.000 1.215 94 P CA -0.865 62.242 63.100 0.012 0.000 0.780 94 P CB 0.263 31.974 31.700 0.018 0.000 0.898 95 P HA -0.200 nan 4.420 nan 0.000 0.217 95 P C 0.616 177.893 177.300 -0.037 0.000 1.148 95 P CA 1.560 64.644 63.100 -0.027 0.000 0.828 95 P CB -0.228 31.457 31.700 -0.026 0.000 0.783 96 D N -2.594 117.789 120.400 -0.029 0.000 2.328 96 D HA -0.016 4.723 4.640 0.166 0.000 0.226 96 D C 0.345 176.632 176.300 -0.023 0.000 1.066 96 D CA 0.148 54.130 54.000 -0.031 0.000 0.861 96 D CB -1.370 39.412 40.800 -0.030 0.000 0.912 96 D HN -0.011 nan 8.370 nan 0.000 0.521 97 T N 0.679 115.225 114.554 -0.013 0.000 2.933 97 T HA 0.250 4.699 4.350 0.166 0.000 0.306 97 T C 0.171 174.867 174.700 -0.006 0.000 1.045 97 T CA 0.500 62.599 62.100 -0.002 0.000 1.143 97 T CB 0.218 69.116 68.868 0.049 0.000 1.003 97 T HN 0.448 nan 8.240 nan 0.000 0.540 98 T N 2.442 116.979 114.554 -0.029 0.000 2.865 98 T HA 0.592 5.041 4.350 0.166 0.000 0.294 98 T C 0.006 174.664 174.700 -0.070 0.000 1.119 98 T CA -1.026 61.052 62.100 -0.036 0.000 1.007 98 T CB 0.763 69.611 68.868 -0.033 0.000 1.225 98 T HN 0.546 nan 8.240 nan 0.000 0.515 99 I N 2.544 123.072 120.570 -0.071 0.000 2.587 99 I HA 0.224 4.494 4.170 0.166 0.000 0.284 99 I C -2.063 174.002 176.117 -0.087 0.000 1.134 99 I CA -1.675 59.565 61.300 -0.100 0.000 1.410 99 I CB 0.282 38.233 38.000 -0.081 0.000 1.392 99 I HN 0.467 nan 8.210 nan 0.000 0.545 100 P HA 0.030 nan 4.420 nan 0.000 0.271 100 P C -0.336 176.931 177.300 -0.054 0.000 1.218 100 P CA -0.292 62.763 63.100 -0.076 0.000 0.780 100 P CB 0.688 32.336 31.700 -0.088 0.000 0.901 101 S N 2.089 117.766 115.700 -0.037 0.000 2.525 101 S HA 0.343 4.913 4.470 0.166 0.000 0.285 101 S C 1.390 175.978 174.600 -0.020 0.000 1.283 101 S CA 0.836 59.020 58.200 -0.026 0.000 1.072 101 S CB -1.233 61.956 63.200 -0.019 0.000 0.867 101 S HN 0.889 nan 8.310 nan 0.000 0.492 102 G N 3.207 111.996 108.800 -0.018 0.000 2.148 102 G HA2 -0.288 3.771 3.960 0.166 0.000 0.254 102 G HA3 -0.288 3.771 3.960 0.166 0.000 0.254 102 G C 0.627 175.523 174.900 -0.007 0.000 0.981 102 G CA 0.653 45.749 45.100 -0.008 0.000 0.670 102 G HN 1.545 nan 8.290 nan 0.000 0.528 103 S N -0.229 115.456 115.700 -0.026 0.000 2.701 103 S HA 0.508 5.077 4.470 0.166 0.000 0.220 103 S C 1.532 176.114 174.600 -0.030 0.000 0.954 103 S CA 0.758 58.939 58.200 -0.032 0.000 0.936 103 S CB 0.379 63.532 63.200 -0.078 0.000 0.777 103 S HN 1.473 nan 8.310 nan 0.000 0.518 104 G N 0.769 109.558 108.800 -0.018 0.000 2.583 104 G HA2 0.478 4.537 3.960 0.166 0.000 0.275 104 G HA3 0.478 4.537 3.960 0.166 0.000 0.275 104 G C 0.892 175.801 174.900 0.014 0.000 1.342 104 G CA -0.166 44.926 45.100 -0.015 0.000 1.030 104 G HN 1.126 nan 8.290 nan 0.000 0.520 105 G N -0.663 108.143 108.800 0.011 0.000 2.596 105 G HA2 0.012 4.071 3.960 0.166 0.000 0.295 105 G HA3 0.012 4.071 3.960 0.166 0.000 0.295 105 G C 1.495 176.450 174.900 0.091 0.000 1.240 105 G CA 0.995 46.111 45.100 0.027 0.000 0.985 105 G HN 1.835 nan 8.290 nan 0.000 0.555 106 G N -0.294 108.619 108.800 0.189 0.000 2.625 106 G HA2 0.227 4.286 3.960 0.166 0.000 0.214 106 G HA3 0.227 4.286 3.960 0.166 0.000 0.214 106 G C 1.566 176.645 174.900 0.298 0.000 1.132 106 G CA 1.084 46.399 45.100 0.358 0.000 0.782 106 G HN 0.667 nan 8.290 nan 0.000 0.538 107 L N -0.311 121.001 121.223 0.149 0.000 2.591 107 L HA 0.302 4.741 4.340 0.166 0.000 0.228 107 L C 1.150 178.047 176.870 0.045 0.000 1.133 107 L CA -0.123 54.756 54.840 0.065 0.000 0.880 107 L CB -0.129 41.951 42.059 0.035 0.000 1.033 107 L HN 0.137 nan 8.230 nan 0.000 0.450 108 L N 0.376 121.609 121.223 0.017 0.000 4.179 108 L HA -0.314 4.126 4.340 0.166 0.000 0.418 108 L C 1.188 177.951 176.870 -0.179 0.000 1.168 108 L CA 0.408 55.208 54.840 -0.067 0.000 0.972 108 L CB -2.424 39.609 42.059 -0.044 0.000 2.005 108 L HN 0.570 nan 8.230 nan 0.000 0.935 109 G N -1.009 107.691 108.800 -0.166 0.000 2.155 109 G HA2 -0.328 3.731 3.960 0.166 0.000 0.257 109 G HA3 -0.328 3.731 3.960 0.166 0.000 0.257 109 G C 0.615 175.288 174.900 -0.379 0.000 0.983 109 G CA 0.538 45.500 45.100 -0.231 0.000 0.676 109 G HN 0.428 nan 8.290 nan 0.000 0.528 110 L N -2.201 118.760 121.223 -0.438 0.000 2.500 110 L HA 0.486 4.925 4.340 0.166 0.000 0.219 110 L C 0.748 177.090 176.870 -0.880 0.000 1.057 110 L CA 0.242 54.611 54.840 -0.786 0.000 0.854 110 L CB 0.203 41.652 42.059 -1.017 0.000 1.078 110 L HN 0.162 nan 8.230 nan 0.000 0.480 111 F N -0.384 119.436 119.950 -0.215 0.000 2.593 111 F HA 0.668 5.310 4.527 0.192 0.000 0.320 111 F C 0.311 176.023 175.800 -0.146 0.000 1.060 111 F CA -1.075 56.816 58.000 -0.183 0.000 0.940 111 F CB 1.282 40.151 39.000 -0.220 0.000 1.268 111 F HN -0.299 nan 8.300 nan 0.000 0.475 112 A N 2.100 124.975 122.820 0.092 0.000 2.310 112 A HA 0.566 4.985 4.320 0.166 0.000 0.299 112 A C -2.054 175.539 177.584 0.015 0.000 1.147 112 A CA -1.522 50.530 52.037 0.026 0.000 0.818 112 A CB 0.589 19.595 19.000 0.010 0.000 1.096 112 A HN 0.583 nan 8.150 nan 0.000 0.495 113 P HA -0.165 nan 4.420 nan 0.000 0.215 113 P C 1.655 178.945 177.300 -0.016 0.000 1.157 113 P CA 2.128 65.225 63.100 -0.006 0.000 0.874 113 P CB 0.169 31.879 31.700 0.017 0.000 0.790 114 G N -1.427 107.369 108.800 -0.006 0.000 2.470 114 G HA2 -0.173 3.887 3.960 0.166 0.000 0.220 114 G HA3 -0.173 3.887 3.960 0.166 0.000 0.220 114 G C 1.001 175.889 174.900 -0.020 0.000 1.121 114 G CA 1.580 46.675 45.100 -0.008 0.000 0.766 114 G HN 0.419 nan 8.290 nan 0.000 0.553 115 T N -3.400 111.140 114.554 -0.024 0.000 3.231 115 T HA 0.598 5.048 4.350 0.166 0.000 0.292 115 T C 1.933 176.587 174.700 -0.078 0.000 1.001 115 T CA 0.766 62.847 62.100 -0.032 0.000 0.920 115 T CB 0.840 69.710 68.868 0.002 0.000 1.140 115 T HN 0.205 nan 8.240 nan 0.000 0.525 116 A N 1.940 124.670 122.820 -0.149 0.000 2.024 116 A HA -0.066 4.353 4.320 0.166 0.000 0.220 116 A C 2.024 179.267 177.584 -0.568 0.000 1.164 116 A CA 1.104 52.907 52.037 -0.390 0.000 0.643 116 A CB -0.406 18.326 19.000 -0.447 0.000 0.806 116 A HN 0.616 nan 8.150 nan 0.000 0.451 117 Q N -0.964 118.637 119.800 -0.332 0.000 2.155 117 Q HA 0.116 4.555 4.340 0.166 0.000 0.220 117 Q C -0.419 175.483 176.000 -0.165 0.000 0.819 117 Q CA -0.359 55.274 55.803 -0.284 0.000 1.032 117 Q CB 0.318 28.941 28.738 -0.191 0.000 1.151 117 Q HN 0.464 nan 8.270 nan 0.000 0.487 118 N N 1.391 120.012 118.700 -0.131 0.000 2.589 118 N HA 0.011 4.850 4.740 0.166 0.000 0.232 118 N C 0.839 176.322 175.510 -0.046 0.000 1.015 118 N CA 0.172 53.183 53.050 -0.066 0.000 0.931 118 N CB 1.246 39.710 38.487 -0.038 0.000 1.150 118 N HN 0.136 nan 8.380 nan 0.000 0.512 119 T N -0.378 114.152 114.554 -0.040 0.000 2.977 119 T HA -0.086 4.363 4.350 0.166 0.000 0.271 119 T C 1.386 176.094 174.700 0.013 0.000 1.105 119 T CA 1.050 63.142 62.100 -0.012 0.000 1.116 119 T CB -0.025 68.838 68.868 -0.008 0.000 0.878 119 T HN 0.270 nan 8.240 nan 0.000 0.509 120 S N 1.061 116.766 115.700 0.009 0.000 2.496 120 S HA 0.432 5.001 4.470 0.166 0.000 0.224 120 S C 2.173 176.786 174.600 0.022 0.000 0.996 120 S CA 0.344 58.555 58.200 0.017 0.000 0.927 120 S CB -0.164 63.043 63.200 0.012 0.000 0.774 120 S HN 0.762 nan 8.310 nan 0.000 0.524 121 A N 1.460 124.293 122.820 0.021 0.000 2.275 121 A HA 0.270 4.689 4.320 0.166 0.000 0.212 121 A C 0.515 178.126 177.584 0.044 0.000 1.201 121 A CA -0.108 51.945 52.037 0.026 0.000 0.843 121 A CB 0.144 19.154 19.000 0.018 0.000 0.873 121 A HN 0.322 nan 8.150 nan 0.000 0.492 122 N N -0.320 118.417 118.700 0.061 0.000 2.380 122 N HA 0.428 5.268 4.740 0.166 0.000 0.290 122 N C -1.245 174.304 175.510 0.064 0.000 1.236 122 N CA -0.367 52.732 53.050 0.082 0.000 0.780 122 N CB 1.297 39.901 38.487 0.196 0.000 1.438 122 N HN 0.199 nan 8.380 nan 0.000 0.491 123 Q N 1.119 120.944 119.800 0.041 0.000 3.021 123 Q HA 0.469 4.908 4.340 0.166 0.000 0.234 123 Q C -1.653 174.355 176.000 0.013 0.000 0.930 123 Q CA -0.370 55.457 55.803 0.039 0.000 0.714 123 Q CB 2.045 30.808 28.738 0.041 0.000 1.325 123 Q HN 0.336 nan 8.270 nan 0.000 0.473 124 V N 3.145 123.072 119.914 0.021 0.000 2.924 124 V HA 0.565 4.784 4.120 0.166 0.000 0.300 124 V C -1.881 174.225 176.094 0.021 0.000 1.227 124 V CA -0.484 61.808 62.300 -0.013 0.000 0.954 124 V CB 2.120 33.853 31.823 -0.150 0.000 1.055 124 V HN 0.619 nan 8.190 nan 0.000 0.429 125 I N 5.808 126.379 120.570 0.001 0.000 2.406 125 I HA 0.881 5.150 4.170 0.166 0.000 0.290 125 I C 0.083 176.195 176.117 -0.009 0.000 0.999 125 I CA -0.416 60.897 61.300 0.023 0.000 1.124 125 I CB 1.850 39.871 38.000 0.035 0.000 1.289 125 I HN 0.889 nan 8.210 nan 0.000 0.441 126 A N 5.642 128.476 122.820 0.025 0.000 2.539 126 A HA 0.834 5.253 4.320 0.166 0.000 0.296 126 A C -1.406 176.221 177.584 0.071 0.000 1.073 126 A CA -0.523 51.520 52.037 0.011 0.000 0.700 126 A CB 2.019 21.001 19.000 -0.030 0.000 1.296 126 A HN 0.358 nan 8.150 nan 0.000 0.405 127 V N 2.395 122.391 119.914 0.137 0.000 2.378 127 V HA 0.413 4.633 4.120 0.166 0.000 0.288 127 V C -0.144 175.967 176.094 0.029 0.000 1.016 127 V CA -0.345 62.028 62.300 0.122 0.000 0.840 127 V CB 1.120 33.144 31.823 0.334 0.000 0.994 127 V HN 1.005 nan 8.190 nan 0.000 0.431 128 E N 4.262 124.364 120.200 -0.163 0.000 2.202 128 E HA 0.673 5.122 4.350 0.166 0.000 0.272 128 E C -1.616 174.635 176.600 -0.582 0.000 0.951 128 E CA -0.718 55.580 56.400 -0.170 0.000 0.813 128 E CB 1.821 31.499 29.700 -0.036 0.000 1.151 128 E HN 0.399 nan 8.360 nan 0.000 0.398 129 F N 1.696 121.554 119.950 -0.153 0.000 2.430 129 F HA 0.246 4.867 4.527 0.156 0.000 0.362 129 F C -0.465 175.305 175.800 -0.049 0.000 1.103 129 F CA -0.921 56.867 58.000 -0.354 0.000 1.045 129 F CB 1.434 40.148 39.000 -0.477 0.000 1.276 129 F HN 0.447 nan 8.300 nan 0.000 0.444 130 D N 1.725 122.133 120.400 0.014 0.000 2.349 130 D HA 0.202 4.941 4.640 0.166 0.000 0.232 130 D C 0.810 177.244 176.300 0.223 0.000 1.071 130 D CA -0.159 53.866 54.000 0.042 0.000 0.832 130 D CB 1.566 42.176 40.800 -0.316 0.000 1.086 130 D HN 0.554 nan 8.370 nan 0.000 0.504 131 T N 0.726 115.521 114.554 0.402 0.000 3.069 131 T HA 0.225 4.674 4.350 0.166 0.000 0.252 131 T C 0.340 175.318 174.700 0.464 0.000 1.053 131 T CA -0.378 61.986 62.100 0.440 0.000 0.964 131 T CB -0.179 68.925 68.868 0.393 0.000 1.005 131 T HN 0.212 nan 8.240 nan 0.000 0.532 132 F N 3.040 123.152 119.950 0.271 0.000 2.507 132 F HA 0.523 5.150 4.527 0.166 0.000 0.328 132 F C -0.926 174.949 175.800 0.124 0.000 1.136 132 F CA -1.842 56.208 58.000 0.082 0.000 0.930 132 F CB 1.504 40.525 39.000 0.036 0.000 1.166 132 F HN 0.204 nan 8.300 nan 0.000 0.436 133 Y N 3.568 123.567 120.300 -0.501 0.000 2.742 133 Y HA 0.666 5.314 4.550 0.163 0.000 0.248 133 Y C 0.054 175.673 175.900 -0.469 0.000 1.132 133 Y CA -1.109 56.797 58.100 -0.323 0.000 1.142 133 Y CB -0.910 37.474 38.460 -0.127 0.000 1.222 133 Y HN 0.581 nan 8.280 nan 0.000 0.575 134 A N 1.886 124.103 122.820 -1.005 0.000 2.553 134 A HA 0.049 4.468 4.320 0.166 0.000 0.258 134 A C 1.140 178.531 177.584 -0.322 0.000 1.069 134 A CA -0.069 51.602 52.037 -0.610 0.000 0.767 134 A CB 0.410 19.101 19.000 -0.515 0.000 0.997 134 A HN 0.551 nan 8.150 nan 0.000 0.512 135 Q N 2.015 121.676 119.800 -0.232 0.000 2.443 135 Q HA -0.200 4.239 4.340 0.166 0.000 0.213 135 Q C 1.032 176.930 176.000 -0.171 0.000 0.982 135 Q CA 1.934 57.622 55.803 -0.193 0.000 0.894 135 Q CB -0.219 28.441 28.738 -0.130 0.000 0.947 135 Q HN 1.070 nan 8.270 nan 0.000 0.480 136 D N -1.281 119.036 120.400 -0.139 0.000 2.305 136 D HA -0.071 4.669 4.640 0.166 0.000 0.206 136 D C 1.624 177.872 176.300 -0.087 0.000 0.974 136 D CA 1.039 54.984 54.000 -0.092 0.000 0.871 136 D CB 0.064 40.831 40.800 -0.055 0.000 0.947 136 D HN 0.129 nan 8.370 nan 0.000 0.516 137 S N -0.972 114.665 115.700 -0.105 0.000 2.731 137 S HA 0.103 4.672 4.470 0.166 0.000 0.244 137 S C 0.876 175.292 174.600 -0.306 0.000 1.084 137 S CA -0.528 57.623 58.200 -0.081 0.000 0.877 137 S CB -0.581 62.653 63.200 0.056 0.000 0.798 137 S HN 0.097 nan 8.310 nan 0.000 0.496 138 N N 3.075 121.507 118.700 -0.448 0.000 3.322 138 N HA 0.147 4.987 4.740 0.166 0.000 0.290 138 N C 0.626 175.429 175.510 -1.178 0.000 1.297 138 N CA 0.508 52.889 53.050 -1.115 0.000 1.167 138 N CB 0.778 38.953 38.487 -0.520 0.000 1.434 138 N HN 0.647 nan 8.380 nan 0.000 0.526 139 T N -2.261 111.714 114.554 -0.965 0.000 2.929 139 T HA -0.144 4.306 4.350 0.166 0.000 0.271 139 T C 1.542 176.025 174.700 -0.362 0.000 1.085 139 T CA 0.649 62.468 62.100 -0.469 0.000 1.125 139 T CB -0.374 68.381 68.868 -0.188 0.000 0.874 139 T HN 0.654 nan 8.240 nan 0.000 0.494 140 W N 1.268 122.547 121.300 -0.035 0.000 2.905 140 W HA 0.436 5.197 4.660 0.169 0.000 0.251 140 W C -0.366 176.100 176.519 -0.087 0.000 1.305 140 W CA -0.838 56.469 57.345 -0.063 0.000 1.465 140 W CB -0.356 29.060 29.460 -0.072 0.000 1.122 140 W HN -0.072 nan 8.180 nan 0.000 0.659 141 D N 2.905 123.070 120.400 -0.392 0.000 2.283 141 D HA 0.172 4.911 4.640 0.166 0.000 0.248 141 D C -1.787 174.321 176.300 -0.320 0.000 1.072 141 D CA -1.747 52.116 54.000 -0.229 0.000 0.929 141 D CB 0.883 41.612 40.800 -0.117 0.000 1.182 141 D HN -0.124 nan 8.370 nan 0.000 0.433 142 P HA 0.074 nan 4.420 nan 0.000 0.274 142 P C -0.176 176.715 177.300 -0.683 0.000 1.256 142 P CA -0.427 62.275 63.100 -0.664 0.000 0.795 142 P CB 0.700 31.797 31.700 -1.006 0.000 1.038 143 N N 0.488 118.802 118.700 -0.644 0.000 3.250 143 N HA 0.150 4.989 4.740 0.166 0.000 0.307 143 N C -1.219 173.999 175.510 -0.488 0.000 1.355 143 N CA -0.294 52.568 53.050 -0.313 0.000 1.192 143 N CB -1.164 37.277 38.487 -0.075 0.000 1.478 143 N HN 0.299 nan 8.380 nan 0.000 0.543 144 Y N -3.086 116.738 120.300 -0.793 0.000 2.687 144 Y HA 0.478 5.126 4.550 0.165 0.000 0.338 144 Y C -3.134 172.306 175.900 -0.767 0.000 1.189 144 Y CA -2.473 54.988 58.100 -1.065 0.000 1.097 144 Y CB -0.013 38.227 38.460 -0.367 0.000 1.342 144 Y HN -0.097 nan 8.280 nan 0.000 0.461 145 P HA 0.176 nan 4.420 nan 0.000 0.269 145 P C -0.915 176.670 177.300 0.476 0.000 1.209 145 P CA 0.873 64.083 63.100 0.185 0.000 0.776 145 P CB 0.809 32.599 31.700 0.150 0.000 0.876 146 H N 0.347 119.689 119.070 0.453 0.000 3.014 146 H HA 0.504 5.160 4.556 0.167 0.000 0.337 146 H C -1.128 174.296 175.328 0.160 0.000 1.320 146 H CA -1.077 55.192 56.048 0.369 0.000 1.128 146 H CB 0.568 30.485 29.762 0.259 0.000 1.862 146 H HN 0.213 nan 8.280 nan 0.000 0.536 147 I N 1.012 121.614 120.570 0.054 0.000 2.359 147 I HA 0.539 4.808 4.170 0.166 0.000 0.294 147 I C 0.500 176.569 176.117 -0.080 0.000 0.987 147 I CA -0.328 60.763 61.300 -0.349 0.000 1.225 147 I CB 1.822 39.547 38.000 -0.458 0.000 1.366 147 I HN 0.774 nan 8.210 nan 0.000 0.466 148 G N 6.278 114.997 108.800 -0.135 0.000 2.612 148 G HA2 0.735 4.795 3.960 0.166 0.000 0.298 148 G HA3 0.735 4.795 3.960 0.166 0.000 0.298 148 G C -1.181 173.681 174.900 -0.064 0.000 1.336 148 G CA -0.513 44.586 45.100 -0.002 0.000 0.953 148 G HN 0.441 nan 8.290 nan 0.000 0.482 149 I N 1.504 122.039 120.570 -0.058 0.000 2.362 149 I HA 0.267 4.537 4.170 0.166 0.000 0.289 149 I C -1.056 175.007 176.117 -0.090 0.000 0.994 149 I CA -0.747 60.517 61.300 -0.059 0.000 1.158 149 I CB 1.898 39.849 38.000 -0.083 0.000 1.315 149 I HN 0.228 nan 8.210 nan 0.000 0.451 150 D N 6.534 126.920 120.400 -0.024 0.000 2.308 150 D HA 0.396 5.135 4.640 0.166 0.000 0.242 150 D C -0.610 175.707 176.300 0.027 0.000 1.059 150 D CA -0.169 53.829 54.000 -0.002 0.000 0.830 150 D CB 2.639 43.492 40.800 0.088 0.000 1.161 150 D HN 0.026 nan 8.370 nan 0.000 0.494 151 V N 3.884 123.798 119.914 0.001 0.000 2.357 151 V HA 0.197 4.416 4.120 0.166 0.000 0.281 151 V C 0.172 176.302 176.094 0.060 0.000 1.015 151 V CA -0.844 61.484 62.300 0.046 0.000 0.827 151 V CB 0.797 32.652 31.823 0.054 0.000 1.018 151 V HN 0.535 nan 8.190 nan 0.000 0.432 152 N N 1.694 120.473 118.700 0.132 0.000 2.753 152 N HA -0.185 4.655 4.740 0.166 0.000 0.251 152 N C 0.064 175.620 175.510 0.077 0.000 1.097 152 N CA 1.654 54.802 53.050 0.163 0.000 0.786 152 N CB -0.720 37.816 38.487 0.081 0.000 1.137 152 N HN 0.807 nan 8.380 nan 0.000 0.566 153 S N -1.088 114.555 115.700 -0.095 0.000 2.537 153 S HA 0.502 5.071 4.470 0.166 0.000 0.271 153 S C 0.430 174.520 174.600 -0.851 0.000 1.148 153 S CA -0.703 57.144 58.200 -0.588 0.000 0.868 153 S CB 1.087 64.091 63.200 -0.327 0.000 1.115 153 S HN 0.029 nan 8.310 nan 0.000 0.461 154 I N 3.051 122.805 120.570 -1.360 0.000 2.830 154 I HA 0.224 4.493 4.170 0.166 0.000 0.263 154 I C 1.197 176.958 176.117 -0.593 0.000 1.230 154 I CA 0.797 61.507 61.300 -0.983 0.000 1.480 154 I CB -0.226 37.023 38.000 -1.252 0.000 1.095 154 I HN 0.628 nan 8.210 nan 0.000 0.455 155 R N 1.107 121.335 120.500 -0.453 0.000 2.248 155 R HA 0.217 4.656 4.340 0.166 0.000 0.337 155 R C -0.143 176.090 176.300 -0.111 0.000 1.106 155 R CA -0.124 55.894 56.100 -0.137 0.000 0.959 155 R CB 0.175 30.442 30.300 -0.054 0.000 1.075 155 R HN 0.205 nan 8.270 nan 0.000 0.480 156 S N 2.524 118.194 115.700 -0.051 0.000 2.558 156 S HA -0.080 4.490 4.470 0.166 0.000 0.291 156 S C 1.720 176.252 174.600 -0.113 0.000 1.306 156 S CA -0.166 57.993 58.200 -0.070 0.000 1.056 156 S CB 1.184 64.375 63.200 -0.015 0.000 0.836 156 S HN 0.618 nan 8.310 nan 0.000 0.504 157 V N -0.141 119.651 119.914 -0.204 0.000 3.041 157 V HA 0.249 4.468 4.120 0.166 0.000 0.260 157 V C 0.582 176.540 176.094 -0.225 0.000 1.105 157 V CA 1.171 63.310 62.300 -0.269 0.000 1.125 157 V CB -0.872 30.601 31.823 -0.583 0.000 0.730 157 V HN 0.755 nan 8.190 nan 0.000 0.479 158 K N 0.280 120.568 120.400 -0.187 0.000 2.578 158 K HA 0.548 4.968 4.320 0.166 0.000 0.269 158 K C -1.032 175.553 176.600 -0.025 0.000 0.941 158 K CA 0.173 56.412 56.287 -0.079 0.000 0.847 158 K CB 2.306 34.771 32.500 -0.058 0.000 1.397 158 K HN 0.402 nan 8.250 nan 0.000 0.422 159 T N -0.967 113.603 114.554 0.027 0.000 2.883 159 T HA 0.733 5.183 4.350 0.166 0.000 0.301 159 T C -0.676 174.108 174.700 0.141 0.000 1.158 159 T CA -0.672 61.479 62.100 0.084 0.000 1.007 159 T CB 1.452 70.345 68.868 0.042 0.000 1.186 159 T HN 0.515 nan 8.240 nan 0.000 0.499 160 V N -1.262 118.769 119.914 0.194 0.000 3.007 160 V HA 0.719 4.939 4.120 0.166 0.000 0.311 160 V C -0.178 176.083 176.094 0.278 0.000 1.120 160 V CA -1.433 60.988 62.300 0.203 0.000 0.980 160 V CB 1.697 33.627 31.823 0.178 0.000 1.033 160 V HN 1.251 nan 8.190 nan 0.000 0.429 161 K N 1.595 122.089 120.400 0.158 0.000 2.436 161 K HA 0.282 4.701 4.320 0.166 0.000 0.275 161 K C -1.244 175.531 176.600 0.292 0.000 0.999 161 K CA -0.102 56.225 56.287 0.066 0.000 0.980 161 K CB 0.633 32.968 32.500 -0.275 0.000 0.919 161 K HN 0.849 nan 8.250 nan 0.000 0.484 162 W N 3.517 124.836 121.300 0.032 0.000 3.107 162 W HA 0.331 5.093 4.660 0.170 0.000 0.331 162 W C -1.687 174.826 176.519 -0.009 0.000 1.204 162 W CA -0.787 56.456 57.345 -0.168 0.000 1.184 162 W CB 1.403 30.729 29.460 -0.223 0.000 1.421 162 W HN 0.517 nan 8.180 nan 0.000 0.544 163 D N 4.180 124.237 120.400 -0.571 0.000 2.256 163 D HA 0.212 4.952 4.640 0.166 0.000 0.240 163 D C -0.498 175.236 176.300 -0.943 0.000 1.062 163 D CA -0.611 53.118 54.000 -0.450 0.000 0.832 163 D CB 1.827 42.600 40.800 -0.044 0.000 1.135 163 D HN 0.311 nan 8.370 nan 0.000 0.484 164 R N 2.524 122.563 120.500 -0.768 0.000 2.340 164 R HA 0.296 4.735 4.340 0.166 0.000 0.300 164 R C -0.442 175.670 176.300 -0.313 0.000 1.069 164 R CA -0.339 55.365 56.100 -0.661 0.000 0.984 164 R CB 0.682 30.779 30.300 -0.338 0.000 1.003 164 R HN 0.348 nan 8.270 nan 0.000 0.459 165 R N 3.357 123.736 120.500 -0.203 0.000 2.435 165 R HA 0.110 4.549 4.340 0.166 0.000 0.308 165 R C -1.268 174.987 176.300 -0.076 0.000 0.975 165 R CA -0.831 55.135 56.100 -0.223 0.000 0.867 165 R CB 1.550 31.538 30.300 -0.519 0.000 1.171 165 R HN 0.682 nan 8.270 nan 0.000 0.470 166 D N 0.981 121.350 120.400 -0.052 0.000 2.450 166 D HA 0.118 4.857 4.640 0.166 0.000 0.247 166 D C 1.236 177.541 176.300 0.007 0.000 1.162 166 D CA 1.943 55.942 54.000 -0.001 0.000 0.879 166 D CB 0.616 41.413 40.800 -0.006 0.000 1.163 166 D HN 0.739 nan 8.370 nan 0.000 0.472 167 G N 2.719 111.544 108.800 0.043 0.000 2.168 167 G HA2 -0.319 3.741 3.960 0.166 0.000 0.263 167 G HA3 -0.319 3.741 3.960 0.166 0.000 0.263 167 G C 0.162 175.089 174.900 0.047 0.000 0.977 167 G CA 0.228 45.355 45.100 0.045 0.000 0.659 167 G HN 0.581 nan 8.290 nan 0.000 0.533 168 Q N 0.390 120.222 119.800 0.053 0.000 2.282 168 Q HA 0.560 4.999 4.340 0.166 0.000 0.260 168 Q C -0.228 175.858 176.000 0.143 0.000 0.964 168 Q CA -0.403 55.442 55.803 0.069 0.000 0.880 168 Q CB 1.630 30.357 28.738 -0.018 0.000 1.286 168 Q HN 0.243 nan 8.270 nan 0.000 0.445 169 S N 1.974 117.738 115.700 0.106 0.000 2.548 169 S HA 0.265 4.835 4.470 0.166 0.000 0.277 169 S C -0.524 174.063 174.600 -0.022 0.000 1.315 169 S CA -0.516 57.694 58.200 0.017 0.000 1.050 169 S CB 0.395 63.600 63.200 0.009 0.000 0.918 169 S HN 0.367 nan 8.310 nan 0.000 0.497 170 L N 3.808 124.808 121.223 -0.372 0.000 2.307 170 L HA 0.516 4.955 4.340 0.166 0.000 0.284 170 L C -0.681 175.889 176.870 -0.501 0.000 1.023 170 L CA -0.289 54.205 54.840 -0.577 0.000 0.810 170 L CB 1.080 42.572 42.059 -0.945 0.000 1.231 170 L HN 0.501 nan 8.230 nan 0.000 0.423 171 N N 2.909 121.417 118.700 -0.320 0.000 2.421 171 N HA 0.672 5.511 4.740 0.166 0.000 0.285 171 N C -1.408 173.919 175.510 -0.306 0.000 1.027 171 N CA -0.332 52.566 53.050 -0.253 0.000 0.918 171 N CB 1.865 40.275 38.487 -0.128 0.000 1.152 171 N HN 0.346 nan 8.380 nan 0.000 0.485 172 V N 2.402 122.041 119.914 -0.459 0.000 2.656 172 V HA 0.504 4.723 4.120 0.166 0.000 0.307 172 V C -1.003 174.823 176.094 -0.445 0.000 1.051 172 V CA -0.843 61.149 62.300 -0.514 0.000 0.893 172 V CB 1.808 33.060 31.823 -0.953 0.000 0.999 172 V HN 0.415 nan 8.190 nan 0.000 0.426 173 L N 5.309 126.416 121.223 -0.194 0.000 2.349 173 L HA 0.766 5.205 4.340 0.166 0.000 0.278 173 L C -0.817 176.061 176.870 0.014 0.000 0.996 173 L CA -0.112 54.679 54.840 -0.082 0.000 0.825 173 L CB 1.840 43.876 42.059 -0.038 0.000 1.243 173 L HN 0.459 nan 8.230 nan 0.000 0.412 174 V N 3.901 123.870 119.914 0.091 0.000 2.417 174 V HA 0.750 4.969 4.120 0.166 0.000 0.291 174 V C 0.024 176.221 176.094 0.172 0.000 1.024 174 V CA -0.165 62.256 62.300 0.201 0.000 0.861 174 V CB 1.779 33.815 31.823 0.354 0.000 0.985 174 V HN 0.901 nan 8.190 nan 0.000 0.436 175 T N 1.773 116.380 114.554 0.089 0.000 2.906 175 T HA 0.772 5.221 4.350 0.166 0.000 0.295 175 T C -1.204 173.412 174.700 -0.140 0.000 1.061 175 T CA -0.621 61.447 62.100 -0.054 0.000 1.000 175 T CB 2.114 70.940 68.868 -0.069 0.000 1.103 175 T HN 0.353 nan 8.240 nan 0.000 0.486 176 F N 2.732 122.308 119.950 -0.624 0.000 2.507 176 F HA 0.611 5.240 4.527 0.171 0.000 0.328 176 F C -0.842 174.724 175.800 -0.389 0.000 1.136 176 F CA -1.157 56.478 58.000 -0.609 0.000 0.930 176 F CB 1.775 40.082 39.000 -1.155 0.000 1.166 176 F HN 0.722 nan 8.300 nan 0.000 0.436 177 N N 8.227 126.387 118.700 -0.899 0.000 2.511 177 N HA 0.351 5.190 4.740 0.166 0.000 0.249 177 N C -2.136 172.824 175.510 -0.917 0.000 0.971 177 N CA -2.516 50.146 53.050 -0.646 0.000 0.938 177 N CB 2.108 40.364 38.487 -0.386 0.000 1.131 177 N HN 0.337 nan 8.380 nan 0.000 0.505 178 P HA -0.054 nan 4.420 nan 0.000 0.225 178 P C 0.790 177.933 177.300 -0.262 0.000 1.148 178 P CA 0.769 63.604 63.100 -0.442 0.000 0.779 178 P CB 0.583 32.230 31.700 -0.089 0.000 0.780 179 S N -0.015 115.546 115.700 -0.232 0.000 2.371 179 S HA -0.069 4.500 4.470 0.166 0.000 0.224 179 S C 1.971 176.478 174.600 -0.155 0.000 1.029 179 S CA 2.041 60.153 58.200 -0.147 0.000 0.978 179 S CB -0.964 62.168 63.200 -0.115 0.000 0.833 179 S HN 0.439 nan 8.310 nan 0.000 0.466 180 T N -1.353 113.076 114.554 -0.208 0.000 3.044 180 T HA 0.267 4.716 4.350 0.166 0.000 0.250 180 T C 0.643 175.224 174.700 -0.199 0.000 1.081 180 T CA -0.112 61.883 62.100 -0.175 0.000 1.040 180 T CB -0.155 68.616 68.868 -0.161 0.000 0.962 180 T HN 0.296 nan 8.240 nan 0.000 0.506 181 R N 0.931 121.240 120.500 -0.318 0.000 3.770 181 R HA -0.123 4.316 4.340 0.166 0.000 0.305 181 R C -0.910 175.287 176.300 -0.171 0.000 1.184 181 R CA 0.621 56.557 56.100 -0.274 0.000 0.823 181 R CB -2.529 27.742 30.300 -0.049 0.000 1.285 181 R HN 0.636 nan 8.270 nan 0.000 0.499 182 N N 0.745 119.283 118.700 -0.269 0.000 2.455 182 N HA 0.285 5.124 4.740 0.166 0.000 0.280 182 N C -0.677 174.830 175.510 -0.005 0.000 1.055 182 N CA -0.558 52.435 53.050 -0.096 0.000 0.961 182 N CB 1.098 39.527 38.487 -0.097 0.000 1.121 182 N HN -0.042 nan 8.380 nan 0.000 0.476 183 L N 3.030 124.376 121.223 0.205 0.000 2.262 183 L HA 0.384 4.824 4.340 0.166 0.000 0.288 183 L C -1.059 175.921 176.870 0.183 0.000 1.035 183 L CA -0.312 54.705 54.840 0.295 0.000 0.820 183 L CB 0.642 42.932 42.059 0.386 0.000 1.204 183 L HN 0.443 nan 8.230 nan 0.000 0.424 184 D N 4.131 124.602 120.400 0.118 0.000 2.248 184 D HA 0.533 5.272 4.640 0.166 0.000 0.246 184 D C -0.910 175.461 176.300 0.118 0.000 1.027 184 D CA -0.093 53.964 54.000 0.095 0.000 0.853 184 D CB 2.606 43.429 40.800 0.039 0.000 1.243 184 D HN 0.264 nan 8.370 nan 0.000 0.462 185 V N 1.856 121.841 119.914 0.117 0.000 2.588 185 V HA 0.451 4.671 4.120 0.166 0.000 0.304 185 V C -0.261 175.894 176.094 0.102 0.000 1.042 185 V CA -0.745 61.631 62.300 0.128 0.000 0.877 185 V CB 2.195 34.101 31.823 0.138 0.000 0.996 185 V HN 0.285 nan 8.190 nan 0.000 0.425 186 V N 3.553 123.516 119.914 0.082 0.000 2.577 186 V HA 0.893 5.112 4.120 0.166 0.000 0.303 186 V C -0.012 176.118 176.094 0.059 0.000 1.042 186 V CA -0.422 61.920 62.300 0.070 0.000 0.872 186 V CB 1.788 33.630 31.823 0.033 0.000 0.998 186 V HN 1.029 nan 8.190 nan 0.000 0.423 187 A N 3.401 126.291 122.820 0.117 0.000 2.386 187 A HA 1.011 5.430 4.320 0.166 0.000 0.311 187 A C -0.197 177.451 177.584 0.108 0.000 1.068 187 A CA -0.432 51.655 52.037 0.083 0.000 0.743 187 A CB 2.014 21.111 19.000 0.161 0.000 1.258 187 A HN 0.998 nan 8.150 nan 0.000 0.429 188 T N -1.025 113.513 114.554 -0.025 0.000 2.916 188 T HA 0.691 5.140 4.350 0.166 0.000 0.305 188 T C -0.832 173.817 174.700 -0.086 0.000 1.119 188 T CA -0.453 61.642 62.100 -0.009 0.000 1.008 188 T CB 0.780 69.647 68.868 -0.001 0.000 1.129 188 T HN 0.446 nan 8.240 nan 0.000 0.480 189 Y N 0.775 121.152 120.300 0.130 0.000 2.458 189 Y HA 0.413 5.063 4.550 0.166 0.000 0.322 189 Y C 2.262 178.184 175.900 0.037 0.000 1.259 189 Y CA -0.397 57.755 58.100 0.087 0.000 1.302 189 Y CB 1.587 40.117 38.460 0.117 0.000 1.314 189 Y HN 0.897 nan 8.280 nan 0.000 0.509 190 S N -1.018 114.817 115.700 0.226 0.000 2.507 190 S HA -0.163 4.406 4.470 0.166 0.000 0.235 190 S C 0.777 175.428 174.600 0.084 0.000 0.988 190 S CA 1.260 59.527 58.200 0.112 0.000 0.944 190 S CB -0.442 62.809 63.200 0.084 0.000 0.762 190 S HN 0.790 nan 8.310 nan 0.000 0.526 191 D N -0.047 120.412 120.400 0.099 0.000 2.328 191 D HA 0.282 5.021 4.640 0.166 0.000 0.221 191 D C 1.368 177.699 176.300 0.052 0.000 1.072 191 D CA 0.470 54.504 54.000 0.056 0.000 0.850 191 D CB -0.511 40.310 40.800 0.035 0.000 0.922 191 D HN 0.537 nan 8.370 nan 0.000 0.516 192 G N -0.351 108.490 108.800 0.067 0.000 2.175 192 G HA2 -0.264 3.795 3.960 0.166 0.000 0.244 192 G HA3 -0.264 3.795 3.960 0.166 0.000 0.244 192 G C 0.409 175.323 174.900 0.022 0.000 0.982 192 G CA 0.196 45.318 45.100 0.037 0.000 0.641 192 G HN 0.431 nan 8.290 nan 0.000 0.527 193 T N 1.392 115.982 114.554 0.061 0.000 2.888 193 T HA 0.442 4.891 4.350 0.166 0.000 0.301 193 T C 0.442 175.075 174.700 -0.113 0.000 1.001 193 T CA 0.542 62.635 62.100 -0.012 0.000 1.147 193 T CB 1.284 70.223 68.868 0.118 0.000 0.931 193 T HN 0.585 nan 8.240 nan 0.000 0.541 194 R N 2.142 122.460 120.500 -0.304 0.000 2.750 194 R HA 0.508 4.947 4.340 0.166 0.000 0.281 194 R C -1.720 174.269 176.300 -0.518 0.000 0.972 194 R CA -0.741 55.194 56.100 -0.274 0.000 0.912 194 R CB 1.216 31.450 30.300 -0.111 0.000 1.187 194 R HN 0.621 nan 8.270 nan 0.000 0.464 195 Y N -0.018 120.341 120.300 0.098 0.000 2.425 195 Y HA 0.367 5.018 4.550 0.168 0.000 0.344 195 Y C -0.447 175.497 175.900 0.073 0.000 0.969 195 Y CA -0.681 57.488 58.100 0.114 0.000 1.052 195 Y CB 2.649 41.215 38.460 0.176 0.000 1.215 195 Y HN 0.388 nan 8.280 nan 0.000 0.451 196 E N 1.260 121.576 120.200 0.194 0.000 2.292 196 E HA 0.723 5.172 4.350 0.166 0.000 0.272 196 E C -1.693 174.980 176.600 0.121 0.000 0.881 196 E CA -0.966 55.511 56.400 0.128 0.000 0.754 196 E CB 2.904 32.650 29.700 0.078 0.000 1.201 196 E HN 0.512 nan 8.360 nan 0.000 0.425 197 V N 1.231 121.209 119.914 0.107 0.000 2.969 197 V HA 0.776 4.996 4.120 0.166 0.000 0.304 197 V C -1.405 174.756 176.094 0.111 0.000 1.192 197 V CA -0.212 62.150 62.300 0.103 0.000 0.962 197 V CB 2.494 34.372 31.823 0.091 0.000 1.045 197 V HN 0.808 nan 8.190 nan 0.000 0.428 198 S N 4.950 120.724 115.700 0.125 0.000 2.569 198 S HA 0.792 5.362 4.470 0.166 0.000 0.280 198 S C -1.755 172.984 174.600 0.232 0.000 1.111 198 S CA -0.494 57.793 58.200 0.146 0.000 0.887 198 S CB 1.912 65.167 63.200 0.092 0.000 1.095 198 S HN 0.894 nan 8.310 nan 0.000 0.476 199 Y N 0.920 121.262 120.300 0.070 0.000 2.513 199 Y HA 0.418 5.068 4.550 0.166 0.000 0.340 199 Y C -0.911 175.038 175.900 0.082 0.000 1.055 199 Y CA -0.562 57.580 58.100 0.070 0.000 1.020 199 Y CB 1.293 39.800 38.460 0.079 0.000 1.301 199 Y HN 0.711 nan 8.280 nan 0.000 0.453 200 E N 4.764 124.654 120.200 -0.516 0.000 2.200 200 E HA 0.539 4.988 4.350 0.166 0.000 0.283 200 E C -1.914 174.390 176.600 -0.494 0.000 1.015 200 E CA -0.534 55.649 56.400 -0.363 0.000 0.819 200 E CB 1.593 31.122 29.700 -0.285 0.000 1.081 200 E HN 0.503 nan 8.360 nan 0.000 0.397 201 V N 4.421 124.291 119.914 -0.073 0.000 2.851 201 V HA 0.195 4.414 4.120 0.166 0.000 0.307 201 V C -1.589 174.583 176.094 0.130 0.000 1.129 201 V CA -0.881 61.435 62.300 0.028 0.000 0.932 201 V CB 2.132 34.081 31.823 0.210 0.000 1.024 201 V HN 0.763 nan 8.190 nan 0.000 0.426 202 D N 4.556 124.981 120.400 0.043 0.000 2.393 202 D HA 0.186 4.925 4.640 0.166 0.000 0.232 202 D C 1.201 177.468 176.300 -0.055 0.000 1.192 202 D CA 0.361 54.371 54.000 0.017 0.000 0.882 202 D CB 1.718 42.485 40.800 -0.055 0.000 1.038 202 D HN 0.630 nan 8.370 nan 0.000 0.499 203 V N 3.032 122.892 119.914 -0.090 0.000 2.720 203 V HA -0.171 4.049 4.120 0.166 0.000 0.256 203 V C 1.966 177.899 176.094 -0.269 0.000 1.082 203 V CA 1.043 63.232 62.300 -0.185 0.000 1.101 203 V CB -0.630 31.007 31.823 -0.310 0.000 0.693 203 V HN 0.385 nan 8.190 nan 0.000 0.479 204 R N 1.953 122.143 120.500 -0.516 0.000 2.189 204 R HA -0.047 4.392 4.340 0.166 0.000 0.223 204 R C 2.388 178.363 176.300 -0.541 0.000 1.092 204 R CA 1.503 56.954 56.100 -1.081 0.000 0.989 204 R CB -0.461 29.050 30.300 -1.315 0.000 0.876 204 R HN 0.799 nan 8.270 nan 0.000 0.457 205 S N -0.938 114.603 115.700 -0.265 0.000 2.575 205 S HA 0.088 4.657 4.470 0.166 0.000 0.215 205 S C 1.555 176.139 174.600 -0.028 0.000 0.966 205 S CA -0.115 58.016 58.200 -0.116 0.000 0.911 205 S CB 0.602 63.753 63.200 -0.082 0.000 0.780 205 S HN 0.020 nan 8.310 nan 0.000 0.514 206 V N 0.359 120.262 119.914 -0.018 0.000 3.151 206 V HA 0.453 4.673 4.120 0.166 0.000 0.241 206 V C 0.413 176.554 176.094 0.078 0.000 1.173 206 V CA 0.352 62.672 62.300 0.034 0.000 1.154 206 V CB 0.010 31.852 31.823 0.030 0.000 0.898 206 V HN 0.379 nan 8.190 nan 0.000 0.473 207 L N 1.509 122.806 121.223 0.122 0.000 2.323 207 L HA 0.531 4.970 4.340 0.166 0.000 0.265 207 L C -2.488 174.616 176.870 0.391 0.000 1.012 207 L CA -1.886 53.070 54.840 0.195 0.000 0.820 207 L CB 2.483 44.631 42.059 0.149 0.000 1.334 207 L HN 0.013 nan 8.230 nan 0.000 0.427 208 P HA 0.119 nan 4.420 nan 0.000 0.275 208 P C -0.191 177.154 177.300 0.076 0.000 1.266 208 P CA -0.308 62.931 63.100 0.232 0.000 0.793 208 P CB 0.889 32.663 31.700 0.122 0.000 1.074 209 E N -0.393 119.575 120.200 -0.386 0.000 2.118 209 E HA -0.151 4.298 4.350 0.166 0.000 0.195 209 E C -0.085 176.304 176.600 -0.351 0.000 0.992 209 E CA 1.509 57.413 56.400 -0.826 0.000 0.804 209 E CB -0.118 29.127 29.700 -0.759 0.000 0.741 209 E HN 0.470 nan 8.360 nan 0.000 0.458 210 W N 0.407 121.637 121.300 -0.117 0.000 2.573 210 W HA 0.402 5.156 4.660 0.157 0.000 0.326 210 W C -0.302 176.193 176.519 -0.040 0.000 1.049 210 W CA -0.765 56.546 57.345 -0.055 0.000 1.220 210 W CB 1.326 30.711 29.460 -0.125 0.000 1.373 210 W HN -0.242 nan 8.180 nan 0.000 0.507 211 V N 0.035 120.068 119.914 0.198 0.000 3.182 211 V HA 0.700 4.920 4.120 0.166 0.000 0.308 211 V C -0.763 175.347 176.094 0.027 0.000 1.240 211 V CA -1.869 60.474 62.300 0.071 0.000 1.063 211 V CB 2.137 33.960 31.823 0.000 0.000 1.076 211 V HN 0.573 nan 8.190 nan 0.000 0.446 212 R N 0.027 120.482 120.500 -0.076 0.000 2.803 212 R HA 0.875 5.314 4.340 0.166 0.000 0.276 212 R C -1.151 174.963 176.300 -0.310 0.000 0.978 212 R CA -0.606 55.417 56.100 -0.127 0.000 0.939 212 R CB 2.300 32.527 30.300 -0.122 0.000 1.179 212 R HN 0.993 nan 8.270 nan 0.000 0.472 213 V N -1.219 118.514 119.914 -0.301 0.000 2.864 213 V HA 1.022 5.241 4.120 0.166 0.000 0.314 213 V C 0.043 175.876 176.094 -0.436 0.000 1.073 213 V CA -0.349 61.663 62.300 -0.481 0.000 0.956 213 V CB 1.623 33.237 31.823 -0.349 0.000 1.023 213 V HN 0.957 nan 8.190 nan 0.000 0.435 214 G N 1.603 109.843 108.800 -0.935 0.000 2.435 214 G HA2 0.631 4.690 3.960 0.166 0.000 0.296 214 G HA3 0.631 4.690 3.960 0.166 0.000 0.296 214 G C -2.087 172.162 174.900 -1.085 0.000 1.240 214 G CA -0.654 43.956 45.100 -0.817 0.000 0.872 214 G HN 0.711 nan 8.290 nan 0.000 0.480 215 F N -0.086 119.692 119.950 -0.285 0.000 2.588 215 F HA 0.829 5.418 4.527 0.104 0.000 0.314 215 F C 0.384 176.229 175.800 0.074 0.000 1.069 215 F CA -0.719 57.219 58.000 -0.103 0.000 0.931 215 F CB 2.719 41.505 39.000 -0.357 0.000 1.260 215 F HN 0.532 nan 8.300 nan 0.000 0.465 216 S N 1.130 116.901 115.700 0.119 0.000 2.549 216 S HA 0.946 5.515 4.470 0.166 0.000 0.280 216 S C -1.414 173.089 174.600 -0.162 0.000 1.109 216 S CA -0.270 57.864 58.200 -0.109 0.000 0.905 216 S CB 1.530 64.460 63.200 -0.450 0.000 1.081 216 S HN 1.066 nan 8.310 nan 0.000 0.477 217 A N 1.745 124.430 122.820 -0.225 0.000 2.606 217 A HA 1.006 5.425 4.320 0.166 0.000 0.293 217 A C -0.929 176.446 177.584 -0.347 0.000 1.082 217 A CA -0.207 51.592 52.037 -0.397 0.000 0.685 217 A CB 1.245 19.869 19.000 -0.626 0.000 1.284 217 A HN 1.743 nan 8.150 nan 0.000 0.408 218 A N -0.060 122.531 122.820 -0.381 0.000 2.609 218 A HA 0.894 5.313 4.320 0.166 0.000 0.291 218 A C -0.684 176.878 177.584 -0.037 0.000 1.096 218 A CA -0.281 51.660 52.037 -0.161 0.000 0.684 218 A CB 1.356 20.301 19.000 -0.092 0.000 1.282 218 A HN 1.479 nan 8.150 nan 0.000 0.412 219 S N -0.784 114.944 115.700 0.047 0.000 2.547 219 S HA 0.710 5.279 4.470 0.166 0.000 0.281 219 S C 0.525 175.147 174.600 0.037 0.000 1.118 219 S CA 0.019 58.282 58.200 0.106 0.000 0.947 219 S CB 1.817 65.140 63.200 0.206 0.000 1.053 219 S HN 1.432 nan 8.310 nan 0.000 0.482 220 G N 1.096 109.883 108.800 -0.020 0.000 3.374 220 G HA2 0.262 4.321 3.960 0.166 0.000 0.200 220 G HA3 0.262 4.321 3.960 0.166 0.000 0.200 220 G C 0.532 175.416 174.900 -0.026 0.000 1.801 220 G CA -0.171 44.904 45.100 -0.041 0.000 0.842 220 G HN 0.654 nan 8.290 nan 0.000 0.688 221 E N 0.056 120.200 120.200 -0.093 0.000 2.152 221 E HA 0.015 4.464 4.350 0.166 0.000 0.192 221 E C 0.577 177.143 176.600 -0.057 0.000 0.983 221 E CA 0.605 56.975 56.400 -0.050 0.000 0.818 221 E CB 0.136 29.788 29.700 -0.079 0.000 0.758 221 E HN 0.219 nan 8.360 nan 0.000 0.467 222 Q N -0.451 119.213 119.800 -0.226 0.000 2.215 222 Q HA 0.366 4.805 4.340 0.166 0.000 0.256 222 Q C -0.997 174.896 176.000 -0.178 0.000 0.972 222 Q CA -0.519 55.075 55.803 -0.348 0.000 0.889 222 Q CB 1.030 29.529 28.738 -0.397 0.000 1.281 222 Q HN 0.080 nan 8.270 nan 0.000 0.456 223 Y N -2.312 117.966 120.300 -0.036 0.000 2.638 223 Y HA 0.713 5.360 4.550 0.163 0.000 0.335 223 Y C -1.196 174.703 175.900 -0.002 0.000 1.155 223 Y CA -1.290 56.811 58.100 0.002 0.000 1.046 223 Y CB 1.262 39.723 38.460 0.002 0.000 1.303 223 Y HN 0.619 nan 8.280 nan 0.000 0.460 224 Q N -0.532 119.390 119.800 0.204 0.000 2.647 224 Q HA 0.503 4.943 4.340 0.166 0.000 0.283 224 Q C -1.599 174.338 176.000 -0.105 0.000 0.943 224 Q CA -0.937 54.884 55.803 0.030 0.000 0.813 224 Q CB 1.998 30.680 28.738 -0.093 0.000 1.477 224 Q HN 0.911 nan 8.270 nan 0.000 0.393 225 T N -0.859 113.646 114.554 -0.081 0.000 2.868 225 T HA 0.462 4.911 4.350 0.166 0.000 0.292 225 T C -0.600 173.972 174.700 -0.212 0.000 1.028 225 T CA -0.204 61.866 62.100 -0.050 0.000 1.059 225 T CB 0.363 69.243 68.868 0.020 0.000 0.991 225 T HN 0.623 nan 8.240 nan 0.000 0.531 226 H N -0.004 119.109 119.070 0.071 0.000 2.953 226 H HA 0.409 5.073 4.556 0.180 0.000 0.290 226 H C -0.569 174.777 175.328 0.029 0.000 1.113 226 H CA -0.562 55.521 56.048 0.058 0.000 1.454 226 H CB 0.907 30.670 29.762 0.002 0.000 1.525 226 H HN 0.653 nan 8.280 nan 0.000 0.505 227 T N 3.751 118.400 114.554 0.158 0.000 2.770 227 T HA 0.203 4.653 4.350 0.166 0.000 0.297 227 T C -0.157 174.603 174.700 0.101 0.000 0.997 227 T CA -0.639 61.522 62.100 0.101 0.000 0.949 227 T CB 0.624 69.556 68.868 0.107 0.000 0.941 227 T HN 0.209 nan 8.240 nan 0.000 0.457 228 L N 3.926 125.124 121.223 -0.042 0.000 2.260 228 L HA 0.380 4.819 4.340 0.166 0.000 0.289 228 L C 0.977 177.890 176.870 0.072 0.000 1.057 228 L CA 0.312 55.090 54.840 -0.102 0.000 0.811 228 L CB 0.484 42.251 42.059 -0.487 0.000 1.184 228 L HN 0.628 nan 8.230 nan 0.000 0.429 229 E N 1.906 122.236 120.200 0.217 0.000 2.216 229 E HA 0.131 4.581 4.350 0.166 0.000 0.192 229 E C -0.178 176.661 176.600 0.398 0.000 0.973 229 E CA 0.613 57.188 56.400 0.292 0.000 0.851 229 E CB 0.353 30.167 29.700 0.190 0.000 0.804 229 E HN 0.739 nan 8.360 nan 0.000 0.477 230 S N -0.842 115.110 115.700 0.419 0.000 2.567 230 S HA 0.520 5.090 4.470 0.166 0.000 0.270 230 S C -2.110 172.805 174.600 0.525 0.000 1.152 230 S CA -1.087 57.316 58.200 0.339 0.000 0.835 230 S CB 1.717 65.044 63.200 0.212 0.000 1.115 230 S HN 0.203 nan 8.310 nan 0.000 0.459 231 W N 1.922 123.380 121.300 0.263 0.000 3.800 231 W HA 0.659 5.434 4.660 0.192 0.000 0.299 231 W C -1.580 175.174 176.519 0.392 0.000 1.231 231 W CA -0.128 57.467 57.345 0.416 0.000 1.232 231 W CB 1.338 31.126 29.460 0.547 0.000 1.291 231 W HN 1.376 nan 8.180 nan 0.000 0.514 232 S N 4.674 120.576 115.700 0.337 0.000 2.548 232 S HA 0.893 5.463 4.470 0.166 0.000 0.286 232 S C -1.672 172.797 174.600 -0.218 0.000 1.098 232 S CA -0.626 57.526 58.200 -0.080 0.000 0.930 232 S CB 2.648 65.836 63.200 -0.019 0.000 1.070 232 S HN 0.711 nan 8.310 nan 0.000 0.480 233 F N 0.910 120.362 119.950 -0.830 0.000 2.608 233 F HA 0.716 5.357 4.527 0.189 0.000 0.309 233 F C -0.789 174.626 175.800 -0.642 0.000 1.103 233 F CA 0.009 57.554 58.000 -0.759 0.000 0.954 233 F CB 2.244 40.467 39.000 -1.295 0.000 1.267 233 F HN 0.889 nan 8.300 nan 0.000 0.444 234 T N 3.383 117.336 114.554 -1.001 0.000 2.956 234 T HA 0.635 5.085 4.350 0.166 0.000 0.312 234 T C -1.876 172.434 174.700 -0.651 0.000 1.151 234 T CA -0.409 61.337 62.100 -0.589 0.000 1.024 234 T CB 1.448 70.128 68.868 -0.314 0.000 1.140 234 T HN 0.800 nan 8.240 nan 0.000 0.473 235 S N 2.261 117.803 115.700 -0.264 0.000 2.548 235 S HA 0.751 5.320 4.470 0.166 0.000 0.276 235 S C -1.282 173.328 174.600 0.018 0.000 1.129 235 S CA -0.398 57.770 58.200 -0.052 0.000 0.931 235 S CB 1.953 65.248 63.200 0.158 0.000 1.068 235 S HN 0.915 nan 8.310 nan 0.000 0.480 236 T N 4.529 119.102 114.554 0.031 0.000 3.032 236 T HA 0.469 4.918 4.350 0.166 0.000 0.312 236 T C -1.126 173.573 174.700 -0.003 0.000 1.078 236 T CA -0.538 61.568 62.100 0.010 0.000 1.028 236 T CB 0.572 69.436 68.868 -0.008 0.000 1.091 236 T HN 0.629 nan 8.240 nan 0.000 0.457 237 L N 5.314 126.506 121.223 -0.051 0.000 2.410 237 L HA 0.397 4.836 4.340 0.166 0.000 0.273 237 L C -0.437 176.342 176.870 -0.151 0.000 1.144 237 L CA -0.571 54.199 54.840 -0.117 0.000 0.863 237 L CB 0.375 42.307 42.059 -0.211 0.000 1.140 237 L HN 0.383 nan 8.230 nan 0.000 0.463 238 L N 3.793 124.938 121.223 -0.128 0.000 2.354 238 L HA 0.412 4.852 4.340 0.166 0.000 0.269 238 L C -0.398 176.392 176.870 -0.133 0.000 1.005 238 L CA -0.705 54.071 54.840 -0.107 0.000 0.819 238 L CB 1.468 43.523 42.059 -0.006 0.000 1.311 238 L HN 0.317 nan 8.230 nan 0.000 0.423 239 Y N 0.748 121.045 120.300 -0.005 0.000 2.465 239 Y HA 0.449 5.099 4.550 0.167 0.000 0.331 239 Y C 0.937 176.832 175.900 -0.009 0.000 1.102 239 Y CA 0.249 58.348 58.100 -0.002 0.000 1.358 239 Y CB 0.591 39.050 38.460 -0.003 0.000 1.213 239 Y HN 0.533 nan 8.280 nan 0.000 0.525 240 T N 0.000 114.623 114.554 0.114 0.000 3.816 240 T HA 0.000 4.449 4.350 0.166 0.000 0.228 240 T CA 0.000 62.134 62.100 0.057 0.000 1.349 240 T CB 0.000 68.878 68.868 0.017 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658