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 2vtr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.175 55.300 -0.209 0.000 0.988 1 M CB 0.000 32.421 32.600 -0.298 0.000 1.302 2 E N 3.416 123.573 120.200 -0.071 0.000 2.217 2 E HA -0.296 4.052 4.350 -0.003 0.000 0.219 2 E C 0.204 176.729 176.600 -0.126 0.000 1.070 2 E CA 3.102 59.456 56.400 -0.077 0.000 0.889 2 E CB 0.164 29.825 29.700 -0.066 0.000 0.768 2 E HN 0.825 nan 8.360 nan 0.000 0.465 3 N N -1.219 117.372 118.700 -0.182 0.000 2.461 3 N HA 0.092 4.831 4.740 -0.003 0.000 0.188 3 N C -0.791 174.253 175.510 -0.776 0.000 1.134 3 N CA 0.381 53.160 53.050 -0.450 0.000 0.878 3 N CB 0.206 38.370 38.487 -0.538 0.000 0.972 3 N HN 0.054 nan 8.380 nan 0.000 0.456 4 F N 0.262 120.146 119.950 -0.109 0.000 2.540 4 F HA 0.333 4.858 4.527 -0.003 0.000 0.317 4 F C -0.054 175.680 175.800 -0.110 0.000 1.104 4 F CA -1.164 56.774 58.000 -0.104 0.000 0.913 4 F CB 1.705 40.637 39.000 -0.114 0.000 1.170 4 F HN -0.192 nan 8.300 nan 0.000 0.450 5 Q N 4.445 124.288 119.800 0.072 0.000 2.394 5 Q HA 0.333 4.671 4.340 -0.003 0.000 0.259 5 Q C -1.090 174.911 176.000 0.000 0.000 1.021 5 Q CA -0.750 55.054 55.803 0.003 0.000 0.805 5 Q CB 0.943 29.668 28.738 -0.022 0.000 1.226 5 Q HN 0.626 nan 8.270 nan 0.000 0.476 6 K N 2.489 122.850 120.400 -0.064 0.000 2.412 6 K HA 0.056 4.375 4.320 -0.003 0.000 0.281 6 K C 0.537 177.114 176.600 -0.038 0.000 1.027 6 K CA -0.278 55.948 56.287 -0.101 0.000 0.989 6 K CB 1.320 33.613 32.500 -0.345 0.000 0.935 6 K HN 0.466 nan 8.250 nan 0.000 0.475 7 V N 2.124 122.045 119.914 0.012 0.000 2.403 7 V HA -0.062 4.056 4.120 -0.003 0.000 0.239 7 V C 0.495 176.628 176.094 0.065 0.000 1.041 7 V CA 1.024 63.335 62.300 0.018 0.000 1.051 7 V CB -0.344 31.470 31.823 -0.015 0.000 0.704 7 V HN 0.969 nan 8.190 nan 0.000 0.472 8 E N -0.763 119.519 120.200 0.136 0.000 2.416 8 E HA 0.345 4.694 4.350 -0.003 0.000 0.280 8 E C -1.315 175.459 176.600 0.289 0.000 1.055 8 E CA -0.909 55.603 56.400 0.185 0.000 0.825 8 E CB 1.729 31.497 29.700 0.114 0.000 1.312 8 E HN 0.041 nan 8.360 nan 0.000 0.452 9 K N 1.681 122.216 120.400 0.225 0.000 2.339 9 K HA 0.267 4.585 4.320 -0.003 0.000 0.286 9 K C 0.544 177.154 176.600 0.016 0.000 1.050 9 K CA -0.111 56.190 56.287 0.023 0.000 0.956 9 K CB 0.394 32.862 32.500 -0.052 0.000 0.990 9 K HN 0.557 nan 8.250 nan 0.000 0.475 10 I N -0.036 120.524 120.570 -0.017 0.000 4.050 10 I HA 0.415 4.583 4.170 -0.003 0.000 0.327 10 I C 0.302 176.407 176.117 -0.019 0.000 1.473 10 I CA -0.697 60.621 61.300 0.030 0.000 1.124 10 I CB 0.971 39.041 38.000 0.118 0.000 1.129 10 I HN 0.571 nan 8.210 nan 0.000 0.428 11 G N 1.114 109.876 108.800 -0.063 0.000 2.402 11 G HA2 0.265 4.223 3.960 -0.003 0.000 0.301 11 G HA3 0.265 4.223 3.960 -0.003 0.000 0.301 11 G C -1.639 173.226 174.900 -0.057 0.000 1.615 11 G CA -0.639 44.425 45.100 -0.059 0.000 0.889 11 G HN 0.183 nan 8.290 nan 0.000 0.647 12 E N 0.871 121.066 120.200 -0.009 0.000 2.795 12 E HA 0.432 4.780 4.350 -0.003 0.000 0.226 12 E C 0.926 177.593 176.600 0.111 0.000 1.088 12 E CA -0.587 55.881 56.400 0.114 0.000 0.812 12 E CB 1.522 31.258 29.700 0.060 0.000 1.328 12 E HN 0.778 nan 8.360 nan 0.000 0.410 13 G N 0.745 109.562 108.800 0.028 0.000 2.744 13 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.257 13 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.257 13 G C 1.267 176.139 174.900 -0.047 0.000 1.244 13 G CA 0.435 45.509 45.100 -0.043 0.000 0.916 13 G HN 0.437 nan 8.290 nan 0.000 0.564 14 T N -2.548 111.880 114.554 -0.210 0.000 2.788 14 T HA -0.177 4.171 4.350 -0.003 0.000 0.268 14 T C 1.725 176.197 174.700 -0.379 0.000 1.044 14 T CA 2.063 63.933 62.100 -0.382 0.000 1.139 14 T CB -0.333 68.100 68.868 -0.724 0.000 0.867 14 T HN 0.443 nan 8.240 nan 0.000 0.454 15 Y N 1.116 121.345 120.300 -0.119 0.000 2.458 15 Y HA 0.595 5.143 4.550 -0.003 0.000 0.254 15 Y C 1.531 177.119 175.900 -0.521 0.000 1.120 15 Y CA -0.333 57.606 58.100 -0.267 0.000 1.282 15 Y CB 0.559 38.831 38.460 -0.314 0.000 1.109 15 Y HN 0.614 nan 8.280 nan 0.000 0.526 16 G N -0.981 107.430 108.800 -0.649 0.000 2.321 16 G HA2 0.351 4.310 3.960 -0.003 0.000 0.296 16 G HA3 0.351 4.310 3.960 -0.003 0.000 0.296 16 G C -1.777 172.532 174.900 -0.985 0.000 1.287 16 G CA -0.886 43.435 45.100 -1.297 0.000 0.846 16 G HN -0.200 nan 8.290 nan 0.000 0.508 17 V N -0.040 119.482 119.914 -0.653 0.000 2.686 17 V HA 0.458 4.577 4.120 -0.003 0.000 0.295 17 V C 0.512 176.435 176.094 -0.285 0.000 1.055 17 V CA -0.487 61.647 62.300 -0.277 0.000 1.050 17 V CB 1.214 32.862 31.823 -0.292 0.000 0.984 17 V HN 0.628 nan 8.190 nan 0.000 0.482 18 V N 4.893 124.647 119.914 -0.267 0.000 2.398 18 V HA 0.435 4.553 4.120 -0.003 0.000 0.286 18 V C -0.718 175.233 176.094 -0.238 0.000 1.026 18 V CA -0.606 61.603 62.300 -0.152 0.000 0.868 18 V CB 0.849 32.634 31.823 -0.064 0.000 0.982 18 V HN 0.702 nan 8.190 nan 0.000 0.443 19 Y N 2.479 122.818 120.300 0.065 0.000 2.446 19 Y HA 0.484 5.032 4.550 -0.003 0.000 0.338 19 Y C 0.402 176.353 175.900 0.084 0.000 1.055 19 Y CA -0.865 57.275 58.100 0.066 0.000 1.101 19 Y CB 1.585 40.073 38.460 0.046 0.000 1.221 19 Y HN 0.502 nan 8.280 nan 0.000 0.460 20 K N 1.957 122.509 120.400 0.252 0.000 2.276 20 K HA 0.747 5.065 4.320 -0.003 0.000 0.283 20 K C -1.127 175.516 176.600 0.071 0.000 1.044 20 K CA -0.188 56.170 56.287 0.118 0.000 0.944 20 K CB 0.372 32.862 32.500 -0.017 0.000 1.012 20 K HN 0.807 nan 8.250 nan 0.000 0.472 21 A N 4.137 126.974 122.820 0.028 0.000 2.539 21 A HA 0.514 4.832 4.320 -0.003 0.000 0.296 21 A C -1.438 176.192 177.584 0.077 0.000 1.073 21 A CA -0.915 51.158 52.037 0.059 0.000 0.700 21 A CB 1.510 20.561 19.000 0.085 0.000 1.296 21 A HN 0.825 nan 8.150 nan 0.000 0.405 22 R N 1.631 122.188 120.500 0.095 0.000 2.514 22 R HA 0.292 4.631 4.340 -0.003 0.000 0.301 22 R C -0.906 175.452 176.300 0.098 0.000 0.962 22 R CA -0.672 55.478 56.100 0.082 0.000 0.882 22 R CB 1.024 31.326 30.300 0.003 0.000 1.143 22 R HN 0.849 nan 8.270 nan 0.000 0.452 23 N N 3.151 121.888 118.700 0.061 0.000 2.497 23 N HA -0.013 4.725 4.740 -0.003 0.000 0.268 23 N C -0.202 175.195 175.510 -0.188 0.000 1.171 23 N CA 0.411 53.341 53.050 -0.200 0.000 0.948 23 N CB 1.111 39.523 38.487 -0.126 0.000 1.069 23 N HN 0.603 nan 8.380 nan 0.000 0.460 24 K N 2.796 123.035 120.400 -0.269 0.000 2.525 24 K HA -0.035 4.283 4.320 -0.003 0.000 0.192 24 K C 0.889 177.407 176.600 -0.137 0.000 1.029 24 K CA 0.509 56.693 56.287 -0.171 0.000 1.029 24 K CB 0.152 32.548 32.500 -0.174 0.000 0.814 24 K HN 0.535 nan 8.250 nan 0.000 0.503 25 L N -3.571 117.565 121.223 -0.144 0.000 2.746 25 L HA 0.142 4.480 4.340 -0.003 0.000 0.230 25 L C 1.767 178.593 176.870 -0.073 0.000 1.034 25 L CA 0.539 55.319 54.840 -0.101 0.000 0.922 25 L CB -0.546 41.449 42.059 -0.106 0.000 1.496 25 L HN -0.077 nan 8.230 nan 0.000 0.498 26 T N -3.352 111.157 114.554 -0.075 0.000 3.067 26 T HA 0.383 4.732 4.350 -0.003 0.000 0.261 26 T C 1.731 176.415 174.700 -0.027 0.000 1.110 26 T CA 0.772 62.848 62.100 -0.040 0.000 1.113 26 T CB -0.247 68.606 68.868 -0.026 0.000 0.917 26 T HN 1.043 nan 8.240 nan 0.000 0.499 27 G N 1.243 110.021 108.800 -0.036 0.000 2.267 27 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.257 27 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.257 27 G C -0.048 174.851 174.900 -0.001 0.000 0.998 27 G CA 0.307 45.394 45.100 -0.021 0.000 0.620 27 G HN 0.778 nan 8.290 nan 0.000 0.529 28 E N 0.447 120.656 120.200 0.016 0.000 2.708 28 E HA 0.236 4.584 4.350 -0.003 0.000 0.260 28 E C 0.361 176.998 176.600 0.060 0.000 0.937 28 E CA 0.066 56.496 56.400 0.050 0.000 0.953 28 E CB 0.418 30.166 29.700 0.080 0.000 0.915 28 E HN 0.179 nan 8.360 nan 0.000 0.487 29 V N 5.947 125.883 119.914 0.036 0.000 2.432 29 V HA 0.275 4.393 4.120 -0.003 0.000 0.275 29 V C 0.012 176.131 176.094 0.041 0.000 1.043 29 V CA -0.099 62.188 62.300 -0.021 0.000 0.925 29 V CB 1.117 32.867 31.823 -0.122 0.000 0.985 29 V HN 0.503 nan 8.190 nan 0.000 0.466 30 V N 3.269 123.215 119.914 0.053 0.000 3.078 30 V HA 0.988 5.106 4.120 -0.003 0.000 0.311 30 V C -0.213 175.995 176.094 0.190 0.000 1.138 30 V CA -0.965 61.421 62.300 0.143 0.000 1.007 30 V CB 2.013 33.902 31.823 0.110 0.000 1.045 30 V HN 0.982 nan 8.190 nan 0.000 0.432 31 A N 2.922 125.909 122.820 0.277 0.000 2.276 31 A HA 0.789 5.108 4.320 -0.003 0.000 0.300 31 A C -0.770 176.924 177.584 0.184 0.000 1.235 31 A CA -0.389 51.813 52.037 0.275 0.000 0.867 31 A CB 0.619 19.777 19.000 0.262 0.000 1.137 31 A HN 1.256 nan 8.150 nan 0.000 0.527 32 L N 2.729 124.035 121.223 0.137 0.000 2.276 32 L HA 0.416 4.754 4.340 -0.003 0.000 0.286 32 L C 0.114 177.089 176.870 0.175 0.000 1.024 32 L CA -0.030 54.857 54.840 0.077 0.000 0.826 32 L CB 1.073 43.130 42.059 -0.002 0.000 1.211 32 L HN 0.682 nan 8.230 nan 0.000 0.422 33 K N 4.941 125.455 120.400 0.190 0.000 2.240 33 K HA 0.376 4.694 4.320 -0.003 0.000 0.271 33 K C -0.767 175.879 176.600 0.077 0.000 1.018 33 K CA -0.555 55.813 56.287 0.136 0.000 0.874 33 K CB 0.695 33.304 32.500 0.182 0.000 1.098 33 K HN 0.501 nan 8.250 nan 0.000 0.458 34 K N 5.222 125.628 120.400 0.009 0.000 2.253 34 K HA 0.312 4.630 4.320 -0.003 0.000 0.277 34 K C -0.302 176.115 176.600 -0.306 0.000 1.053 34 K CA -0.359 55.841 56.287 -0.145 0.000 0.892 34 K CB 0.968 33.472 32.500 0.008 0.000 1.102 34 K HN 0.472 nan 8.250 nan 0.000 0.469 35 I N 2.354 122.676 120.570 -0.414 0.000 2.664 35 I HA 0.314 4.483 4.170 -0.003 0.000 0.308 35 I C 0.816 176.674 176.117 -0.431 0.000 0.984 35 I CA -0.940 60.089 61.300 -0.451 0.000 1.213 35 I CB 1.239 38.902 38.000 -0.562 0.000 1.379 35 I HN 0.419 nan 8.210 nan 0.000 0.501 46 S N -1.139 114.586 115.700 0.042 0.000 2.404 46 S HA -0.081 4.387 4.470 -0.003 0.000 0.223 46 S C 1.675 176.287 174.600 0.020 0.000 1.040 46 S CA 1.397 59.614 58.200 0.028 0.000 0.957 46 S CB -0.636 62.572 63.200 0.014 0.000 0.826 46 S HN 0.842 nan 8.310 nan 0.000 0.491 47 T N 2.284 116.845 114.554 0.013 0.000 2.624 47 T HA -0.173 4.176 4.350 -0.003 0.000 0.268 47 T C 1.992 176.677 174.700 -0.025 0.000 1.041 47 T CA 1.440 63.537 62.100 -0.005 0.000 1.159 47 T CB -0.890 67.974 68.868 -0.006 0.000 0.863 47 T HN 0.371 nan 8.240 nan 0.000 0.434 48 A N 1.863 124.675 122.820 -0.013 0.000 1.883 48 A HA 0.064 4.382 4.320 -0.003 0.000 0.217 48 A C 2.437 179.988 177.584 -0.055 0.000 1.186 48 A CA 1.813 53.810 52.037 -0.066 0.000 0.624 48 A CB -0.887 18.147 19.000 0.057 0.000 0.822 48 A HN 0.785 nan 8.150 nan 0.000 0.444 49 I N -1.295 119.293 120.570 0.030 0.000 2.394 49 I HA -0.161 4.008 4.170 -0.003 0.000 0.251 49 I C 2.184 178.305 176.117 0.007 0.000 1.136 49 I CA 1.652 62.981 61.300 0.049 0.000 1.425 49 I CB -0.230 37.840 38.000 0.118 0.000 1.079 49 I HN 0.183 nan 8.210 nan 0.000 0.425 50 R N 0.386 120.883 120.500 -0.005 0.000 2.092 50 R HA -0.085 4.253 4.340 -0.003 0.000 0.231 50 R C 2.283 178.563 176.300 -0.032 0.000 1.119 50 R CA 1.363 57.454 56.100 -0.014 0.000 0.970 50 R CB -0.302 29.992 30.300 -0.010 0.000 0.864 50 R HN 0.449 nan 8.270 nan 0.000 0.440 51 E N 0.452 120.614 120.200 -0.063 0.000 2.072 51 E HA -0.121 4.227 4.350 -0.003 0.000 0.190 51 E C 2.005 178.551 176.600 -0.089 0.000 0.982 51 E CA 0.796 57.145 56.400 -0.084 0.000 0.803 51 E CB 0.075 29.695 29.700 -0.135 0.000 0.755 51 E HN 0.194 nan 8.360 nan 0.000 0.453 52 I N 1.140 121.642 120.570 -0.113 0.000 2.226 52 I HA -0.201 3.967 4.170 -0.003 0.000 0.245 52 I C 2.205 178.301 176.117 -0.036 0.000 1.100 52 I CA 1.060 62.308 61.300 -0.086 0.000 1.374 52 I CB -1.216 36.738 38.000 -0.078 0.000 1.057 52 I HN -0.058 nan 8.210 nan 0.000 0.413 53 S N 0.950 116.636 115.700 -0.024 0.000 2.442 53 S HA -0.049 4.420 4.470 -0.003 0.000 0.236 53 S C 2.025 176.619 174.600 -0.010 0.000 1.007 53 S CA 0.822 59.016 58.200 -0.011 0.000 0.965 53 S CB -0.231 62.968 63.200 -0.001 0.000 0.773 53 S HN 0.414 nan 8.310 nan 0.000 0.504 54 L N 0.683 121.899 121.223 -0.013 0.000 2.156 54 L HA 0.047 4.385 4.340 -0.003 0.000 0.208 54 L C 2.047 178.917 176.870 -0.001 0.000 1.095 54 L CA 0.716 55.551 54.840 -0.008 0.000 0.770 54 L CB -0.628 41.425 42.059 -0.009 0.000 0.914 54 L HN 0.266 nan 8.230 nan 0.000 0.439 55 L N 0.204 121.431 121.223 0.006 0.000 2.191 55 L HA -0.177 4.161 4.340 -0.003 0.000 0.212 55 L C 2.444 179.335 176.870 0.034 0.000 1.103 55 L CA 1.264 56.127 54.840 0.038 0.000 0.769 55 L CB -0.426 41.668 42.059 0.057 0.000 0.908 55 L HN 0.308 nan 8.230 nan 0.000 0.438 56 K N 0.135 120.539 120.400 0.007 0.000 2.280 56 K HA -0.165 4.154 4.320 -0.003 0.000 0.202 56 K C 1.424 178.027 176.600 0.005 0.000 1.047 56 K CA 1.080 57.365 56.287 -0.003 0.000 0.942 56 K CB 0.051 32.541 32.500 -0.016 0.000 0.739 56 K HN 0.446 nan 8.250 nan 0.000 0.457 57 E N 0.181 120.384 120.200 0.006 0.000 2.476 57 E HA 0.008 4.356 4.350 -0.003 0.000 0.199 57 E C -0.222 176.391 176.600 0.021 0.000 1.021 57 E CA -0.171 56.232 56.400 0.005 0.000 0.907 57 E CB 0.386 30.082 29.700 -0.007 0.000 0.974 57 E HN 0.005 nan 8.360 nan 0.000 0.489 58 L N 2.808 124.056 121.223 0.041 0.000 2.384 58 L HA 0.152 4.491 4.340 -0.003 0.000 0.258 58 L C -1.020 175.957 176.870 0.178 0.000 1.266 58 L CA 0.032 54.959 54.840 0.143 0.000 1.162 58 L CB -0.295 41.824 42.059 0.099 0.000 1.375 58 L HN -0.115 nan 8.230 nan 0.000 0.420 59 N N 2.645 121.390 118.700 0.075 0.000 2.408 59 N HA 0.345 5.084 4.740 -0.003 0.000 0.280 59 N C -1.227 173.993 175.510 -0.483 0.000 1.002 59 N CA -0.412 52.559 53.050 -0.131 0.000 0.907 59 N CB 1.317 39.749 38.487 -0.091 0.000 1.161 59 N HN 0.543 nan 8.380 nan 0.000 0.488 60 H N 1.152 119.897 119.070 -0.542 0.000 3.038 60 H HA 0.309 4.863 4.556 -0.003 0.000 0.362 60 H C -1.997 173.127 175.328 -0.341 0.000 1.167 60 H CA -1.236 54.414 56.048 -0.663 0.000 1.197 60 H CB 2.071 31.261 29.762 -0.953 0.000 1.840 60 H HN 0.222 nan 8.280 nan 0.000 0.540 61 P HA -0.125 nan 4.420 nan 0.000 0.217 61 P C -0.219 177.001 177.300 -0.134 0.000 1.148 61 P CA 1.479 64.376 63.100 -0.337 0.000 0.834 61 P CB 0.183 31.633 31.700 -0.418 0.000 0.783 62 N N -1.435 117.308 118.700 0.071 0.000 2.279 62 N HA 0.117 4.855 4.740 -0.003 0.000 0.226 62 N C -0.557 174.959 175.510 0.010 0.000 1.126 62 N CA -0.073 53.019 53.050 0.070 0.000 0.846 62 N CB 0.177 38.708 38.487 0.073 0.000 1.050 62 N HN 0.023 nan 8.380 nan 0.000 0.502 63 I N 1.212 121.777 120.570 -0.009 0.000 2.436 63 I HA 0.220 4.388 4.170 -0.003 0.000 0.289 63 I C 0.087 176.206 176.117 0.003 0.000 1.010 63 I CA -1.604 59.673 61.300 -0.039 0.000 1.098 63 I CB 1.509 39.449 38.000 -0.100 0.000 1.266 63 I HN -0.217 nan 8.210 nan 0.000 0.434 64 V N 6.438 126.368 119.914 0.026 0.000 2.584 64 V HA -0.067 4.051 4.120 -0.003 0.000 0.303 64 V C 0.969 177.155 176.094 0.154 0.000 1.035 64 V CA -0.051 62.279 62.300 0.050 0.000 1.172 64 V CB -0.071 31.742 31.823 -0.016 0.000 0.896 64 V HN 0.652 nan 8.190 nan 0.000 0.486 65 K N 4.840 125.322 120.400 0.136 0.000 2.349 65 K HA 0.210 4.529 4.320 -0.003 0.000 0.288 65 K C -0.414 176.307 176.600 0.200 0.000 1.058 65 K CA -0.773 55.592 56.287 0.130 0.000 0.953 65 K CB 0.590 33.122 32.500 0.054 0.000 0.997 65 K HN 0.528 nan 8.250 nan 0.000 0.477 66 L N 7.279 128.589 121.223 0.145 0.000 2.407 66 L HA 0.078 4.416 4.340 -0.003 0.000 0.282 66 L C 0.540 177.332 176.870 -0.131 0.000 1.110 66 L CA 0.416 55.183 54.840 -0.122 0.000 0.863 66 L CB 0.173 42.165 42.059 -0.111 0.000 1.207 66 L HN 0.798 nan 8.230 nan 0.000 0.454 67 L N 2.903 124.032 121.223 -0.156 0.000 2.049 67 L HA 0.167 4.505 4.340 -0.003 0.000 0.203 67 L C 0.207 177.030 176.870 -0.079 0.000 1.074 67 L CA 0.693 55.490 54.840 -0.071 0.000 0.749 67 L CB -0.263 41.786 42.059 -0.016 0.000 0.907 67 L HN 0.563 nan 8.230 nan 0.000 0.439 68 D N -1.222 119.100 120.400 -0.131 0.000 2.661 68 D HA 0.351 4.989 4.640 -0.003 0.000 0.228 68 D C -1.387 174.843 176.300 -0.116 0.000 1.210 68 D CA -0.255 53.700 54.000 -0.074 0.000 0.826 68 D CB 3.646 44.455 40.800 0.015 0.000 1.542 68 D HN -0.276 nan 8.370 nan 0.000 0.447 69 V N 2.125 122.010 119.914 -0.049 0.000 2.376 69 V HA 0.469 4.588 4.120 -0.003 0.000 0.287 69 V C -0.970 175.151 176.094 0.044 0.000 1.015 69 V CA -0.414 61.870 62.300 -0.026 0.000 0.834 69 V CB 0.890 32.703 31.823 -0.016 0.000 1.001 69 V HN 0.416 nan 8.190 nan 0.000 0.428 70 I N 7.412 128.030 120.570 0.081 0.000 2.328 70 I HA 0.429 4.598 4.170 -0.003 0.000 0.287 70 I C -0.409 175.818 176.117 0.183 0.000 1.012 70 I CA -0.437 60.954 61.300 0.151 0.000 1.195 70 I CB 0.988 39.093 38.000 0.176 0.000 1.350 70 I HN 0.591 nan 8.210 nan 0.000 0.464 71 H N 5.991 125.121 119.070 0.101 0.000 2.519 71 H HA 0.578 5.132 4.556 -0.003 0.000 0.316 71 H C -0.919 174.468 175.328 0.099 0.000 1.065 71 H CA -0.297 55.802 56.048 0.086 0.000 1.264 71 H CB 1.167 30.958 29.762 0.047 0.000 1.413 71 H HN 0.672 nan 8.280 nan 0.000 0.465 72 T N 1.282 116.080 114.554 0.406 0.000 3.097 72 T HA 0.209 4.558 4.350 -0.003 0.000 0.332 72 T C -0.169 174.680 174.700 0.248 0.000 1.269 72 T CA -0.984 61.289 62.100 0.289 0.000 1.076 72 T CB 1.327 70.321 68.868 0.210 0.000 1.209 72 T HN 0.639 nan 8.240 nan 0.000 0.474 73 E N 2.149 122.456 120.200 0.178 0.000 2.660 73 E HA -0.355 3.993 4.350 -0.003 0.000 0.260 73 E C 0.207 176.884 176.600 0.128 0.000 1.122 73 E CA 0.598 57.074 56.400 0.128 0.000 0.755 73 E CB -1.761 28.005 29.700 0.111 0.000 1.345 73 E HN 0.834 nan 8.360 nan 0.000 0.421 74 N N -1.845 116.977 118.700 0.203 0.000 2.965 74 N HA -0.137 4.601 4.740 -0.003 0.000 0.232 74 N C -0.269 175.240 175.510 -0.001 0.000 0.913 74 N CA 1.469 54.629 53.050 0.184 0.000 0.981 74 N CB -0.539 38.009 38.487 0.101 0.000 1.077 74 N HN 0.211 nan 8.380 nan 0.000 0.589 75 K N 1.227 121.606 120.400 -0.034 0.000 2.144 75 K HA 0.416 4.734 4.320 -0.003 0.000 0.270 75 K C 0.183 176.508 176.600 -0.457 0.000 1.005 75 K CA -0.328 55.813 56.287 -0.244 0.000 0.932 75 K CB 1.431 33.879 32.500 -0.087 0.000 1.021 75 K HN 0.180 nan 8.250 nan 0.000 0.462 76 L N 4.039 124.839 121.223 -0.705 0.000 2.376 76 L HA 0.399 4.737 4.340 -0.003 0.000 0.275 76 L C -1.569 174.919 176.870 -0.636 0.000 0.987 76 L CA -0.850 53.637 54.840 -0.589 0.000 0.828 76 L CB 0.842 42.618 42.059 -0.473 0.000 1.249 76 L HN 0.551 nan 8.230 nan 0.000 0.409 77 Y N 4.881 125.112 120.300 -0.116 0.000 2.350 77 Y HA 0.505 5.053 4.550 -0.003 0.000 0.338 77 Y C -0.263 175.573 175.900 -0.108 0.000 0.961 77 Y CA -0.751 57.292 58.100 -0.095 0.000 1.100 77 Y CB 1.910 40.313 38.460 -0.095 0.000 1.179 77 Y HN 0.350 nan 8.280 nan 0.000 0.454 78 L N 4.308 125.552 121.223 0.034 0.000 2.307 78 L HA 0.653 4.991 4.340 -0.003 0.000 0.284 78 L C -0.818 175.909 176.870 -0.238 0.000 1.023 78 L CA -1.177 53.583 54.840 -0.135 0.000 0.810 78 L CB 1.447 43.479 42.059 -0.045 0.000 1.231 78 L HN 0.337 nan 8.230 nan 0.000 0.423 79 V N 3.527 123.194 119.914 -0.411 0.000 2.347 79 V HA 0.420 4.538 4.120 -0.003 0.000 0.280 79 V C -0.336 175.535 176.094 -0.372 0.000 1.021 79 V CA -0.263 61.845 62.300 -0.320 0.000 0.847 79 V CB 0.952 32.614 31.823 -0.269 0.000 0.990 79 V HN 0.390 nan 8.190 nan 0.000 0.444 80 F N 1.911 121.859 119.950 -0.003 0.000 2.523 80 F HA 0.444 4.969 4.527 -0.003 0.000 0.329 80 F C 0.707 176.537 175.800 0.049 0.000 1.061 80 F CA -0.994 57.021 58.000 0.025 0.000 0.967 80 F CB 1.311 40.326 39.000 0.025 0.000 1.218 80 F HN 0.607 nan 8.300 nan 0.000 0.480 81 E N 2.194 122.547 120.200 0.254 0.000 2.452 81 E HA -0.040 4.308 4.350 -0.003 0.000 0.261 81 E C -1.218 175.491 176.600 0.182 0.000 0.987 81 E CA -0.180 56.328 56.400 0.180 0.000 0.926 81 E CB 0.466 30.238 29.700 0.120 0.000 0.934 81 E HN 0.521 nan 8.360 nan 0.000 0.452 82 F N 4.350 124.320 119.950 0.032 0.000 2.384 82 F HA 0.404 4.930 4.527 -0.003 0.000 0.338 82 F C -1.112 174.649 175.800 -0.066 0.000 1.103 82 F CA -0.600 57.380 58.000 -0.033 0.000 1.157 82 F CB 0.609 39.559 39.000 -0.083 0.000 1.167 82 F HN 0.424 nan 8.300 nan 0.000 0.529 83 L N 5.672 126.308 121.223 -0.979 0.000 2.370 83 L HA 0.307 4.645 4.340 -0.003 0.000 0.266 83 L C 0.675 176.907 176.870 -1.063 0.000 1.002 83 L CA -0.550 53.859 54.840 -0.718 0.000 0.818 83 L CB 1.954 43.806 42.059 -0.346 0.000 1.325 83 L HN 0.619 nan 8.230 nan 0.000 0.418 84 H N 0.356 119.189 119.070 -0.394 0.000 2.535 84 H HA 0.148 4.702 4.556 -0.003 0.000 0.273 84 H C -0.024 175.245 175.328 -0.098 0.000 0.983 84 H CA 0.439 56.409 56.048 -0.129 0.000 1.238 84 H CB 1.016 30.840 29.762 0.102 0.000 1.412 84 H HN 0.532 nan 8.280 nan 0.000 0.562 85 Q N 1.238 121.007 119.800 -0.051 0.000 2.435 85 Q HA 0.210 4.548 4.340 -0.003 0.000 0.282 85 Q C -1.788 174.154 176.000 -0.097 0.000 1.020 85 Q CA -0.915 54.871 55.803 -0.029 0.000 0.820 85 Q CB 2.328 31.088 28.738 0.037 0.000 1.436 85 Q HN 0.225 nan 8.270 nan 0.000 0.395 86 D N 1.079 121.444 120.400 -0.058 0.000 2.392 86 D HA 0.208 4.846 4.640 -0.003 0.000 0.246 86 D C 0.425 176.721 176.300 -0.006 0.000 1.013 86 D CA -0.764 53.190 54.000 -0.078 0.000 0.993 86 D CB 0.925 41.675 40.800 -0.082 0.000 1.219 86 D HN 0.471 nan 8.370 nan 0.000 0.538 87 L N 0.197 121.400 121.223 -0.034 0.000 2.141 87 L HA -0.025 4.313 4.340 -0.003 0.000 0.209 87 L C 1.930 178.877 176.870 0.128 0.000 1.094 87 L CA 1.741 56.616 54.840 0.058 0.000 0.763 87 L CB -0.750 41.298 42.059 -0.019 0.000 0.908 87 L HN 0.550 nan 8.230 nan 0.000 0.437 88 K N 0.477 120.912 120.400 0.058 0.000 2.026 88 K HA -0.156 4.163 4.320 -0.003 0.000 0.208 88 K C 1.844 178.497 176.600 0.087 0.000 1.048 88 K CA 1.870 58.195 56.287 0.063 0.000 0.929 88 K CB -0.230 32.282 32.500 0.019 0.000 0.713 88 K HN 0.437 nan 8.250 nan 0.000 0.439 89 K N -0.719 119.736 120.400 0.092 0.000 2.296 89 K HA -0.048 4.270 4.320 -0.003 0.000 0.200 89 K C 2.057 178.750 176.600 0.156 0.000 1.048 89 K CA 0.775 57.123 56.287 0.102 0.000 0.966 89 K CB -0.288 32.270 32.500 0.096 0.000 0.754 89 K HN 0.141 nan 8.250 nan 0.000 0.466 90 F N 2.360 122.335 119.950 0.040 0.000 2.259 90 F HA 0.018 4.543 4.527 -0.003 0.000 0.298 90 F C 2.103 177.947 175.800 0.074 0.000 1.088 90 F CA 1.008 59.047 58.000 0.064 0.000 1.358 90 F CB -0.056 38.988 39.000 0.074 0.000 1.040 90 F HN -0.145 nan 8.300 nan 0.000 0.505 91 M N -0.223 119.426 119.600 0.081 0.000 2.099 91 M HA -0.190 4.288 4.480 -0.003 0.000 0.262 91 M C 1.788 178.068 176.300 -0.033 0.000 1.067 91 M CA 1.699 56.996 55.300 -0.005 0.000 1.124 91 M CB -0.683 31.965 32.600 0.081 0.000 1.353 91 M HN 0.001 nan 8.290 nan 0.000 0.410 92 D N 0.826 121.235 120.400 0.014 0.000 2.104 92 D HA -0.119 4.520 4.640 -0.003 0.000 0.194 92 D C 1.887 178.177 176.300 -0.017 0.000 0.994 92 D CA 1.732 55.740 54.000 0.013 0.000 0.830 92 D CB -0.167 40.655 40.800 0.037 0.000 0.959 92 D HN 0.333 nan 8.370 nan 0.000 0.452 93 A N -0.083 122.718 122.820 -0.030 0.000 2.121 93 A HA -0.044 4.274 4.320 -0.003 0.000 0.218 93 A C 2.043 179.564 177.584 -0.106 0.000 1.154 93 A CA 1.110 53.120 52.037 -0.045 0.000 0.679 93 A CB -0.005 18.994 19.000 -0.001 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 S N -0.555 115.034 115.700 -0.185 0.000 2.557 94 S HA 0.399 4.868 4.470 -0.003 0.000 0.223 94 S C 1.846 176.385 174.600 -0.101 0.000 0.969 94 S CA 0.324 58.410 58.200 -0.190 0.000 0.927 94 S CB 0.191 63.184 63.200 -0.345 0.000 0.806 94 S HN 0.727 nan 8.310 nan 0.000 0.489 95 A N 2.683 125.463 122.820 -0.067 0.000 1.896 95 A HA -0.180 4.138 4.320 -0.003 0.000 0.220 95 A C 1.973 179.536 177.584 -0.036 0.000 1.206 95 A CA 1.572 53.584 52.037 -0.041 0.000 0.647 95 A CB -0.920 18.066 19.000 -0.024 0.000 0.828 95 A HN 0.501 nan 8.150 nan 0.000 0.455 96 L N -1.168 120.035 121.223 -0.032 0.000 2.046 96 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 96 L C 2.711 179.566 176.870 -0.025 0.000 1.077 96 L CA 2.107 56.932 54.840 -0.025 0.000 0.747 96 L CB -0.786 41.261 42.059 -0.020 0.000 0.896 96 L HN 0.736 nan 8.230 nan 0.000 0.432 97 T N -3.278 111.259 114.554 -0.028 0.000 3.040 97 T HA 0.370 4.719 4.350 -0.003 0.000 0.266 97 T C 0.842 175.524 174.700 -0.030 0.000 1.005 97 T CA 0.354 62.440 62.100 -0.023 0.000 0.906 97 T CB 0.511 69.373 68.868 -0.011 0.000 1.082 97 T HN 0.478 nan 8.240 nan 0.000 0.531 98 G N 1.652 110.425 108.800 -0.046 0.000 2.819 98 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.682 98 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.682 98 G C -0.498 174.366 174.900 -0.060 0.000 1.481 98 G CA -0.454 44.617 45.100 -0.048 0.000 0.904 98 G HN 0.687 nan 8.290 nan 0.000 0.563 99 I N 2.397 122.937 120.570 -0.049 0.000 2.496 99 I HA 0.203 4.372 4.170 -0.003 0.000 0.285 99 I C -1.467 174.651 176.117 0.002 0.000 1.080 99 I CA -1.573 59.707 61.300 -0.033 0.000 1.404 99 I CB 0.917 38.955 38.000 0.063 0.000 1.403 99 I HN 0.263 nan 8.210 nan 0.000 0.539 100 P HA -0.042 nan 4.420 nan 0.000 0.267 100 P C 0.553 177.856 177.300 0.005 0.000 1.200 100 P CA -0.313 62.782 63.100 -0.008 0.000 0.772 100 P CB 0.684 32.369 31.700 -0.025 0.000 0.855 101 L N 5.264 126.499 121.223 0.020 0.000 2.083 101 L HA -0.047 4.292 4.340 -0.003 0.000 0.209 101 L C -1.036 175.839 176.870 0.009 0.000 1.083 101 L CA 2.325 57.196 54.840 0.052 0.000 0.752 101 L CB -1.960 40.137 42.059 0.063 0.000 0.899 101 L HN 0.332 nan 8.230 nan 0.000 0.433 102 P HA -0.109 nan 4.420 nan 0.000 0.221 102 P C 1.819 179.057 177.300 -0.103 0.000 1.150 102 P CA 0.878 63.930 63.100 -0.080 0.000 0.800 102 P CB -0.026 31.626 31.700 -0.079 0.000 0.787 103 L N -0.774 120.373 121.223 -0.127 0.000 2.109 103 L HA -0.042 4.296 4.340 -0.003 0.000 0.207 103 L C 2.059 178.767 176.870 -0.270 0.000 1.086 103 L CA 1.527 56.202 54.840 -0.275 0.000 0.760 103 L CB -1.057 40.828 42.059 -0.289 0.000 0.910 103 L HN -0.137 nan 8.230 nan 0.000 0.437 104 I N -0.408 120.144 120.570 -0.031 0.000 2.264 104 I HA -0.331 3.838 4.170 -0.003 0.000 0.248 104 I C 2.534 178.761 176.117 0.183 0.000 1.111 104 I CA 1.637 63.024 61.300 0.144 0.000 1.382 104 I CB -0.363 37.789 38.000 0.253 0.000 1.060 104 I HN 0.309 nan 8.210 nan 0.000 0.418 105 K N 0.433 120.912 120.400 0.131 0.000 2.062 105 K HA -0.170 4.149 4.320 -0.003 0.000 0.205 105 K C 2.370 179.114 176.600 0.240 0.000 1.051 105 K CA 1.547 57.941 56.287 0.179 0.000 0.941 105 K CB -0.095 32.330 32.500 -0.125 0.000 0.719 105 K HN 0.100 nan 8.250 nan 0.000 0.440 106 S N -0.289 115.458 115.700 0.079 0.000 2.359 106 S HA -0.190 4.279 4.470 -0.003 0.000 0.223 106 S C 1.943 176.698 174.600 0.257 0.000 1.039 106 S CA 1.250 59.513 58.200 0.105 0.000 1.042 106 S CB -0.432 62.742 63.200 -0.043 0.000 0.915 106 S HN 0.403 nan 8.310 nan 0.000 0.439 107 Y N 1.068 121.423 120.300 0.091 0.000 2.145 107 Y HA -0.034 4.515 4.550 -0.003 0.000 0.286 107 Y C 2.377 178.306 175.900 0.049 0.000 1.145 107 Y CA 0.727 58.860 58.100 0.055 0.000 1.148 107 Y CB -1.393 37.101 38.460 0.056 0.000 0.981 107 Y HN 0.301 nan 8.280 nan 0.000 0.507 108 L N -0.689 120.691 121.223 0.260 0.000 2.012 108 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 108 L C 2.283 179.200 176.870 0.079 0.000 1.073 108 L CA 1.576 56.502 54.840 0.144 0.000 0.748 108 L CB -1.242 40.869 42.059 0.087 0.000 0.891 108 L HN 0.140 nan 8.230 nan 0.000 0.431 109 F N 0.135 120.012 119.950 -0.122 0.000 2.126 109 F HA -0.255 4.270 4.527 -0.003 0.000 0.299 109 F C 2.486 178.122 175.800 -0.273 0.000 1.096 109 F CA 2.019 59.698 58.000 -0.535 0.000 1.255 109 F CB -0.333 38.346 39.000 -0.535 0.000 0.997 109 F HN 0.246 nan 8.300 nan 0.000 0.479 110 Q N -0.135 119.598 119.800 -0.112 0.000 2.123 110 Q HA -0.120 4.219 4.340 -0.003 0.000 0.199 110 Q C 2.362 178.264 176.000 -0.163 0.000 0.966 110 Q CA 1.479 57.196 55.803 -0.144 0.000 0.845 110 Q CB -0.194 28.558 28.738 0.024 0.000 0.907 110 Q HN 0.457 nan 8.270 nan 0.000 0.439 111 L N 0.233 121.391 121.223 -0.110 0.000 2.093 111 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 111 L C 2.184 178.971 176.870 -0.139 0.000 1.085 111 L CA 0.802 55.583 54.840 -0.099 0.000 0.755 111 L CB -0.270 41.759 42.059 -0.050 0.000 0.904 111 L HN 0.247 nan 8.230 nan 0.000 0.435 112 L N -0.889 120.223 121.223 -0.184 0.000 2.093 112 L HA -0.224 4.115 4.340 -0.003 0.000 0.208 112 L C 2.676 179.383 176.870 -0.271 0.000 1.085 112 L CA 1.183 55.905 54.840 -0.197 0.000 0.755 112 L CB -0.453 41.493 42.059 -0.187 0.000 0.904 112 L HN 0.298 nan 8.230 nan 0.000 0.435 113 Q N -0.212 119.359 119.800 -0.381 0.000 2.030 113 Q HA -0.202 4.136 4.340 -0.003 0.000 0.204 113 Q C 2.332 178.078 176.000 -0.424 0.000 0.986 113 Q CA 1.712 57.307 55.803 -0.346 0.000 0.843 113 Q CB -0.593 27.962 28.738 -0.304 0.000 0.904 113 Q HN 0.615 nan 8.270 nan 0.000 0.420 114 G N 0.871 109.424 108.800 -0.411 0.000 2.469 114 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.219 114 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.219 114 G C 1.378 176.024 174.900 -0.423 0.000 1.150 114 G CA 0.835 45.631 45.100 -0.506 0.000 0.763 114 G HN 0.184 nan 8.290 nan 0.000 0.561 115 L N 0.399 121.436 121.223 -0.309 0.000 2.072 115 L HA 0.016 4.354 4.340 -0.003 0.000 0.205 115 L C 3.417 180.026 176.870 -0.436 0.000 1.079 115 L CA 0.908 55.502 54.840 -0.411 0.000 0.752 115 L CB -0.496 41.371 42.059 -0.321 0.000 0.906 115 L HN 0.307 nan 8.230 nan 0.000 0.436 116 A N -0.063 122.619 122.820 -0.230 0.000 1.933 116 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 116 A C 2.154 179.692 177.584 -0.077 0.000 1.175 116 A CA 1.471 53.450 52.037 -0.097 0.000 0.628 116 A CB -0.758 18.198 19.000 -0.073 0.000 0.814 116 A HN 0.393 nan 8.150 nan 0.000 0.444 117 F N 0.393 120.170 119.950 -0.288 0.000 2.051 117 F HA -0.244 4.281 4.527 -0.002 0.000 0.296 117 F C 2.548 178.320 175.800 -0.047 0.000 1.122 117 F CA 1.909 59.789 58.000 -0.200 0.000 1.201 117 F CB -0.792 37.954 39.000 -0.424 0.000 0.978 117 F HN 0.296 nan 8.300 nan 0.000 0.472 118 C N 0.282 119.458 119.300 -0.206 0.000 2.413 118 C HA -0.213 4.245 4.460 -0.003 0.000 0.276 118 C C 2.691 177.730 174.990 0.081 0.000 1.236 118 C CA 1.601 60.527 59.018 -0.153 0.000 1.735 118 C CB -1.815 25.763 27.740 -0.269 0.000 2.031 118 C HN 0.566 nan 8.230 nan 0.000 0.474 119 H N 0.826 119.918 119.070 0.037 0.000 2.387 119 H HA -0.150 4.404 4.556 -0.002 0.000 0.299 119 H C 2.489 177.793 175.328 -0.041 0.000 1.099 119 H CA 1.538 57.615 56.048 0.048 0.000 1.315 119 H CB -0.107 29.698 29.762 0.072 0.000 1.380 119 H HN 0.621 nan 8.280 nan 0.000 0.513 120 S N 0.543 116.233 115.700 -0.018 0.000 2.399 120 S HA -0.188 4.280 4.470 -0.003 0.000 0.231 120 S C 1.342 175.755 174.600 -0.313 0.000 1.022 120 S CA 1.321 59.411 58.200 -0.183 0.000 0.983 120 S CB -0.403 62.626 63.200 -0.284 0.000 0.803 120 S HN 0.547 nan 8.310 nan 0.000 0.480 121 H N 1.327 120.270 119.070 -0.211 0.000 2.536 121 H HA 0.428 4.983 4.556 -0.003 0.000 0.276 121 H C 0.526 175.818 175.328 -0.060 0.000 1.019 121 H CA 0.066 56.012 56.048 -0.170 0.000 1.159 121 H CB 0.147 29.741 29.762 -0.280 0.000 1.373 121 H HN 0.150 nan 8.280 nan 0.000 0.584 122 R N -0.959 119.584 120.500 0.072 0.000 3.936 122 R HA -0.127 4.211 4.340 -0.003 0.000 0.366 122 R C -0.870 175.508 176.300 0.130 0.000 1.158 122 R CA 0.413 56.563 56.100 0.083 0.000 0.969 122 R CB -2.580 27.748 30.300 0.046 0.000 1.504 122 R HN 0.130 nan 8.270 nan 0.000 0.538 123 V N 2.228 122.263 119.914 0.201 0.000 2.465 123 V HA 0.321 4.439 4.120 -0.003 0.000 0.279 123 V C 0.717 177.068 176.094 0.429 0.000 1.045 123 V CA -0.518 61.942 62.300 0.267 0.000 0.938 123 V CB 1.593 33.581 31.823 0.274 0.000 0.986 123 V HN 0.002 nan 8.190 nan 0.000 0.467 124 L N 3.192 124.574 121.223 0.266 0.000 2.344 124 L HA 0.457 4.795 4.340 -0.003 0.000 0.272 124 L C 0.973 177.775 176.870 -0.114 0.000 1.035 124 L CA 0.051 55.013 54.840 0.203 0.000 0.807 124 L CB 1.028 43.172 42.059 0.143 0.000 1.237 124 L HN 0.713 nan 8.230 nan 0.000 0.442 125 H N 1.227 120.015 119.070 -0.469 0.000 2.306 125 H HA 0.003 4.557 4.556 -0.003 0.000 0.307 125 H C 1.496 176.657 175.328 -0.279 0.000 1.061 125 H CA 1.628 57.195 56.048 -0.801 0.000 1.359 125 H CB 0.349 29.501 29.762 -1.017 0.000 1.407 125 H HN 0.602 nan 8.280 nan 0.000 0.517 126 R N -0.553 120.002 120.500 0.093 0.000 3.205 126 R HA -0.181 4.157 4.340 -0.003 0.000 0.425 126 R C -0.918 175.444 176.300 0.104 0.000 0.465 126 R CA 1.804 57.947 56.100 0.072 0.000 1.455 126 R CB -2.092 28.250 30.300 0.070 0.000 1.999 126 R HN 0.504 nan 8.270 nan 0.000 0.317 127 D N 0.192 120.765 120.400 0.287 0.000 2.992 127 D HA 0.287 4.925 4.640 -0.003 0.000 0.372 127 D C -0.563 175.696 176.300 -0.069 0.000 1.374 127 D CA -0.273 53.807 54.000 0.132 0.000 0.769 127 D CB 0.153 41.020 40.800 0.112 0.000 1.215 127 D HN 0.310 nan 8.370 nan 0.000 0.473 128 L N 1.545 122.586 121.223 -0.303 0.000 2.456 128 L HA 0.289 4.627 4.340 -0.003 0.000 0.272 128 L C 0.623 177.278 176.870 -0.358 0.000 1.189 128 L CA 0.405 54.943 54.840 -0.503 0.000 0.846 128 L CB 0.370 42.184 42.059 -0.408 0.000 1.111 128 L HN 0.168 nan 8.230 nan 0.000 0.475 129 K N 1.376 121.506 120.400 -0.449 0.000 2.639 129 K HA 0.320 4.639 4.320 -0.003 0.000 0.279 129 K C -2.894 173.434 176.600 -0.453 0.000 0.976 129 K CA -1.488 54.390 56.287 -0.682 0.000 0.861 129 K CB 1.311 33.523 32.500 -0.480 0.000 1.436 129 K HN -0.059 nan 8.250 nan 0.000 0.400 130 P HA -0.206 nan 4.420 nan 0.000 0.217 130 P C 0.764 177.975 177.300 -0.149 0.000 1.148 130 P CA 1.546 64.523 63.100 -0.204 0.000 0.828 130 P CB 0.169 31.814 31.700 -0.092 0.000 0.783 131 Q N -0.400 119.309 119.800 -0.151 0.000 2.181 131 Q HA -0.158 4.180 4.340 -0.003 0.000 0.205 131 Q C 1.095 177.018 176.000 -0.128 0.000 0.980 131 Q CA 1.608 57.340 55.803 -0.118 0.000 0.862 131 Q CB -0.888 27.783 28.738 -0.112 0.000 0.905 131 Q HN 0.455 nan 8.270 nan 0.000 0.429 132 N N -0.407 118.203 118.700 -0.150 0.000 2.321 132 N HA 0.120 4.859 4.740 -0.003 0.000 0.242 132 N C -0.901 174.529 175.510 -0.135 0.000 1.141 132 N CA 0.010 52.984 53.050 -0.127 0.000 0.864 132 N CB 0.194 38.635 38.487 -0.076 0.000 1.100 132 N HN 0.077 nan 8.380 nan 0.000 0.510 133 L N 0.886 122.014 121.223 -0.158 0.000 2.294 133 L HA 0.498 4.837 4.340 -0.003 0.000 0.283 133 L C -0.637 176.119 176.870 -0.191 0.000 1.015 133 L CA -0.714 54.025 54.840 -0.170 0.000 0.831 133 L CB 1.390 43.338 42.059 -0.184 0.000 1.217 133 L HN 0.023 nan 8.230 nan 0.000 0.420 134 L N 5.208 126.311 121.223 -0.199 0.000 2.334 134 L HA 0.662 5.000 4.340 -0.003 0.000 0.276 134 L C -0.194 176.526 176.870 -0.249 0.000 1.014 134 L CA -0.714 53.998 54.840 -0.214 0.000 0.815 134 L CB 2.119 44.053 42.059 -0.208 0.000 1.268 134 L HN 0.540 nan 8.230 nan 0.000 0.428 135 I N -0.484 119.934 120.570 -0.252 0.000 2.740 135 I HA 0.650 4.819 4.170 -0.003 0.000 0.303 135 I C -0.950 175.074 176.117 -0.156 0.000 1.044 135 I CA -0.706 60.429 61.300 -0.274 0.000 1.064 135 I CB 2.136 39.879 38.000 -0.429 0.000 1.249 135 I HN 0.617 nan 8.210 nan 0.000 0.433 136 N N 0.820 119.457 118.700 -0.104 0.000 2.906 136 N HA 0.372 5.111 4.740 -0.003 0.000 0.327 136 N C 0.563 176.053 175.510 -0.033 0.000 1.344 136 N CA -0.157 52.874 53.050 -0.031 0.000 0.823 136 N CB 0.341 38.832 38.487 0.007 0.000 1.351 136 N HN 0.715 nan 8.380 nan 0.000 0.604 137 T N -4.419 110.126 114.554 -0.014 0.000 3.118 137 T HA 0.064 4.413 4.350 -0.003 0.000 0.260 137 T C 0.783 175.481 174.700 -0.004 0.000 1.139 137 T CA 0.805 62.896 62.100 -0.014 0.000 1.085 137 T CB -0.222 68.633 68.868 -0.022 0.000 0.934 137 T HN 0.511 nan 8.240 nan 0.000 0.518 138 E N 0.822 121.022 120.200 -0.000 0.000 2.479 138 E HA 0.363 4.711 4.350 -0.003 0.000 0.193 138 E C 1.518 178.126 176.600 0.013 0.000 1.049 138 E CA 0.436 56.839 56.400 0.005 0.000 0.870 138 E CB -0.456 29.247 29.700 0.005 0.000 0.944 138 E HN 0.597 nan 8.360 nan 0.000 0.492 139 G N -0.442 108.372 108.800 0.024 0.000 2.143 139 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.249 139 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.249 139 G C 0.373 175.362 174.900 0.149 0.000 0.981 139 G CA 0.192 45.333 45.100 0.067 0.000 0.665 139 G HN 0.526 nan 8.290 nan 0.000 0.528 140 A N -0.583 122.280 122.820 0.072 0.000 2.279 140 A HA 0.886 5.204 4.320 -0.003 0.000 0.303 140 A C 0.009 177.556 177.584 -0.061 0.000 1.108 140 A CA -0.016 52.041 52.037 0.033 0.000 0.830 140 A CB 1.156 20.148 19.000 -0.013 0.000 1.106 140 A HN 1.402 nan 8.150 nan 0.000 0.493 141 I N -0.031 120.461 120.570 -0.129 0.000 2.722 141 I HA 0.517 4.685 4.170 -0.003 0.000 0.295 141 I C -1.200 174.811 176.117 -0.176 0.000 1.161 141 I CA -0.560 60.559 61.300 -0.302 0.000 1.032 141 I CB 1.884 39.500 38.000 -0.640 0.000 1.244 141 I HN 0.712 nan 8.210 nan 0.000 0.421 142 K N 7.162 127.461 120.400 -0.169 0.000 2.498 142 K HA 0.519 4.838 4.320 -0.003 0.000 0.254 142 K C -1.644 174.911 176.600 -0.076 0.000 0.933 142 K CA -0.828 55.401 56.287 -0.098 0.000 0.806 142 K CB 2.705 35.157 32.500 -0.080 0.000 1.301 142 K HN 0.445 nan 8.250 nan 0.000 0.432 143 L N 2.250 123.470 121.223 -0.005 0.000 2.290 143 L HA 0.414 4.752 4.340 -0.003 0.000 0.284 143 L C 0.127 177.077 176.870 0.132 0.000 1.078 143 L CA -0.304 54.596 54.840 0.102 0.000 0.815 143 L CB 1.227 43.483 42.059 0.328 0.000 1.162 143 L HN 0.706 nan 8.230 nan 0.000 0.435 144 A N 1.708 124.572 122.820 0.075 0.000 2.294 144 A HA 0.597 4.915 4.320 -0.003 0.000 0.330 144 A C 0.174 177.816 177.584 0.095 0.000 1.133 144 A CA -0.388 51.634 52.037 -0.024 0.000 0.836 144 A CB 0.716 19.621 19.000 -0.159 0.000 1.190 144 A HN 0.843 nan 8.150 nan 0.000 0.492 145 D N -1.594 118.747 120.400 -0.099 0.000 3.079 145 D HA -0.168 4.470 4.640 -0.003 0.000 0.214 145 D C -0.397 175.787 176.300 -0.193 0.000 1.145 145 D CA 1.216 55.176 54.000 -0.067 0.000 0.958 145 D CB -1.873 38.938 40.800 0.018 0.000 1.117 145 D HN 0.445 nan 8.370 nan 0.000 0.416 146 F N 0.816 120.662 119.950 -0.173 0.000 2.538 146 F HA 0.351 4.877 4.527 -0.003 0.000 0.382 146 F C 1.823 177.530 175.800 -0.155 0.000 1.069 146 F CA 1.985 59.843 58.000 -0.238 0.000 1.138 146 F CB 0.246 39.268 39.000 0.037 0.000 1.068 146 F HN 0.211 nan 8.300 nan 0.000 0.556 147 G N 3.565 112.230 108.800 -0.224 0.000 2.218 147 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.216 147 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.216 147 G C 0.786 175.607 174.900 -0.133 0.000 0.994 147 G CA 0.117 45.178 45.100 -0.066 0.000 0.637 147 G HN 0.561 nan 8.290 nan 0.000 0.505 148 L N 1.420 122.568 121.223 -0.126 0.000 2.191 148 L HA 0.340 4.678 4.340 -0.003 0.000 0.212 148 L C 3.106 179.897 176.870 -0.131 0.000 1.103 148 L CA 2.563 57.306 54.840 -0.162 0.000 0.769 148 L CB -0.856 41.283 42.059 0.132 0.000 0.908 148 L HN 0.516 nan 8.230 nan 0.000 0.438 149 A N -0.650 122.173 122.820 0.004 0.000 1.898 149 A HA -0.188 4.130 4.320 -0.003 0.000 0.216 149 A C 2.547 180.149 177.584 0.030 0.000 1.181 149 A CA 1.345 53.452 52.037 0.117 0.000 0.620 149 A CB -0.457 18.606 19.000 0.106 0.000 0.819 149 A HN 0.313 nan 8.150 nan 0.000 0.442 150 R N -0.511 119.964 120.500 -0.040 0.000 2.096 150 R HA -0.105 4.233 4.340 -0.003 0.000 0.235 150 R C 2.334 178.553 176.300 -0.135 0.000 1.127 150 R CA 1.255 57.326 56.100 -0.048 0.000 0.968 150 R CB -0.334 29.944 30.300 -0.038 0.000 0.861 150 R HN 0.483 nan 8.270 nan 0.000 0.440 151 A N -0.180 122.452 122.820 -0.314 0.000 1.902 151 A HA -0.125 4.194 4.320 -0.003 0.000 0.217 151 A C 1.250 178.506 177.584 -0.546 0.000 1.181 151 A CA 1.287 52.967 52.037 -0.595 0.000 0.623 151 A CB -0.151 18.191 19.000 -1.097 0.000 0.818 151 A HN 0.368 nan 8.150 nan 0.000 0.443 152 F N -1.661 118.193 119.950 -0.160 0.000 2.817 152 F HA 0.455 4.980 4.527 -0.003 0.000 0.333 152 F C 1.278 177.108 175.800 0.050 0.000 1.085 152 F CA -0.238 57.648 58.000 -0.191 0.000 1.170 152 F CB -0.359 38.193 39.000 -0.746 0.000 1.066 152 F HN 0.420 nan 8.300 nan 0.000 0.564 153 G N 1.094 110.038 108.800 0.240 0.000 2.819 153 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.682 153 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.682 153 G C -1.049 174.048 174.900 0.329 0.000 1.481 153 G CA -0.416 44.826 45.100 0.236 0.000 0.904 153 G HN 0.361 nan 8.290 nan 0.000 0.563 154 V N 4.132 124.161 119.914 0.193 0.000 2.311 154 V HA 0.637 4.755 4.120 -0.003 0.000 0.275 154 V C -0.975 175.152 176.094 0.055 0.000 1.022 154 V CA -1.036 61.328 62.300 0.106 0.000 0.830 154 V CB 0.974 32.835 31.823 0.064 0.000 1.012 154 V HN 0.950 nan 8.190 nan 0.000 0.452 155 P HA 0.125 nan 4.420 nan 0.000 0.272 155 P C 0.783 178.075 177.300 -0.013 0.000 1.240 155 P CA -0.036 63.072 63.100 0.014 0.000 0.791 155 P CB 1.789 33.487 31.700 -0.003 0.000 0.978 156 V N 0.606 120.519 119.914 -0.001 0.000 2.379 156 V HA -0.046 4.072 4.120 -0.003 0.000 0.245 156 V C 0.928 177.009 176.094 -0.022 0.000 1.044 156 V CA 1.481 63.775 62.300 -0.010 0.000 1.036 156 V CB -0.308 31.515 31.823 0.000 0.000 0.664 156 V HN 0.486 nan 8.190 nan 0.000 0.453 157 R N 0.697 121.190 120.500 -0.013 0.000 2.778 157 R HA 0.427 4.765 4.340 -0.003 0.000 0.277 157 R C 0.230 176.503 176.300 -0.046 0.000 0.977 157 R CA 0.116 56.204 56.100 -0.021 0.000 0.950 157 R CB 0.855 31.170 30.300 0.026 0.000 1.165 157 R HN 0.432 nan 8.270 nan 0.000 0.474 158 T N -1.009 113.499 114.554 -0.077 0.000 2.640 158 T HA -0.047 4.302 4.350 -0.003 0.000 0.316 158 T C 1.454 176.108 174.700 -0.076 0.000 1.036 158 T CA 0.111 62.170 62.100 -0.069 0.000 1.009 158 T CB 0.123 68.947 68.868 -0.073 0.000 1.017 158 T HN 0.627 nan 8.240 nan 0.000 0.530 159 Y N -0.413 119.764 120.300 -0.205 0.000 2.497 159 Y HA 0.109 4.657 4.550 -0.003 0.000 0.292 159 Y C 2.011 177.655 175.900 -0.427 0.000 1.137 159 Y CA 0.886 58.844 58.100 -0.237 0.000 1.285 159 Y CB -1.612 36.750 38.460 -0.163 0.000 0.991 159 Y HN 0.699 nan 8.280 nan 0.000 0.556 160 T N -3.709 110.263 114.554 -0.970 0.000 3.145 160 T HA 0.210 4.558 4.350 -0.003 0.000 0.255 160 T C 0.267 174.578 174.700 -0.649 0.000 1.039 160 T CA 0.339 61.867 62.100 -0.953 0.000 0.928 160 T CB -0.564 67.812 68.868 -0.820 0.000 1.029 160 T HN 0.638 nan 8.240 nan 0.000 0.554 161 H N -0.265 118.704 119.070 -0.169 0.000 4.291 161 H HA -0.142 4.413 4.556 -0.003 0.000 0.127 161 H C -0.026 175.243 175.328 -0.098 0.000 0.703 161 H CA 1.103 57.088 56.048 -0.105 0.000 1.250 161 H CB -1.950 27.757 29.762 -0.092 0.000 0.705 161 H HN 0.632 nan 8.280 nan 0.000 0.553 162 E N 2.702 122.864 120.200 -0.064 0.000 2.765 162 E HA 0.205 4.553 4.350 -0.003 0.000 0.256 162 E C 0.446 177.008 176.600 -0.063 0.000 0.935 162 E CA 0.393 56.750 56.400 -0.071 0.000 0.954 162 E CB 0.804 30.439 29.700 -0.109 0.000 0.908 162 E HN 0.066 nan 8.360 nan 0.000 0.500 163 V N 4.056 123.936 119.914 -0.057 0.000 2.673 163 V HA -0.075 4.044 4.120 -0.003 0.000 0.303 163 V C 0.529 176.567 176.094 -0.094 0.000 1.046 163 V CA -0.051 62.212 62.300 -0.062 0.000 1.126 163 V CB 1.106 32.895 31.823 -0.057 0.000 0.934 163 V HN 0.498 nan 8.190 nan 0.000 0.487 164 V N 5.593 125.455 119.914 -0.086 0.000 2.521 164 V HA 0.123 4.241 4.120 -0.003 0.000 0.286 164 V C 0.887 176.910 176.094 -0.119 0.000 1.034 164 V CA 0.347 62.586 62.300 -0.101 0.000 1.045 164 V CB 1.438 33.213 31.823 -0.081 0.000 0.974 164 V HN 1.107 nan 8.190 nan 0.000 0.480 165 T N 6.673 121.124 114.554 -0.170 0.000 2.916 165 T HA 0.188 4.536 4.350 -0.003 0.000 0.303 165 T C 0.899 175.532 174.700 -0.112 0.000 1.025 165 T CA 0.044 61.978 62.100 -0.276 0.000 1.142 165 T CB 0.224 68.831 68.868 -0.436 0.000 0.947 165 T HN 0.657 nan 8.240 nan 0.000 0.544 166 L N 3.958 125.137 121.223 -0.074 0.000 2.585 166 L HA 0.177 4.515 4.340 -0.003 0.000 0.226 166 L C 1.647 178.618 176.870 0.168 0.000 1.113 166 L CA -0.274 54.604 54.840 0.064 0.000 0.876 166 L CB -0.118 41.982 42.059 0.069 0.000 1.072 166 L HN 0.681 nan 8.230 nan 0.000 0.468 167 W N -0.075 121.133 121.300 -0.152 0.000 2.364 167 W HA -0.172 4.486 4.660 -0.003 0.000 0.281 167 W C 1.509 177.702 176.519 -0.542 0.000 1.219 167 W CA 0.614 57.699 57.345 -0.433 0.000 1.220 167 W CB -0.897 28.082 29.460 -0.802 0.000 1.127 167 W HN 0.234 nan 8.180 nan 0.000 0.556 168 Y N -1.113 119.404 120.300 0.363 0.000 2.531 168 Y HA 0.297 4.846 4.550 -0.003 0.000 0.249 168 Y C 1.099 177.213 175.900 0.357 0.000 1.168 168 Y CA -0.828 57.474 58.100 0.336 0.000 1.226 168 Y CB -0.481 38.097 38.460 0.197 0.000 1.177 168 Y HN -0.352 nan 8.280 nan 0.000 0.527 169 R N 1.783 122.468 120.500 0.308 0.000 2.347 169 R HA 0.499 4.837 4.340 -0.003 0.000 0.304 169 R C 0.308 176.574 176.300 -0.057 0.000 1.072 169 R CA -0.205 55.971 56.100 0.127 0.000 0.980 169 R CB 0.441 30.760 30.300 0.031 0.000 0.986 169 R HN 0.268 nan 8.270 nan 0.000 0.448 170 A N 6.269 128.929 122.820 -0.266 0.000 2.483 170 A HA 0.141 4.459 4.320 -0.003 0.000 0.238 170 A C -1.491 175.712 177.584 -0.636 0.000 1.070 170 A CA -1.115 50.401 52.037 -0.869 0.000 0.770 170 A CB 0.081 18.807 19.000 -0.457 0.000 1.008 170 A HN 0.676 nan 8.150 nan 0.000 0.497 171 P HA -0.183 nan 4.420 nan 0.000 0.220 171 P C 1.016 178.413 177.300 0.161 0.000 1.148 171 P CA 1.464 64.452 63.100 -0.186 0.000 0.803 171 P CB 0.070 31.803 31.700 0.056 0.000 0.782 172 E N 0.684 121.021 120.200 0.228 0.000 2.150 172 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 172 E C 2.108 178.810 176.600 0.170 0.000 0.985 172 E CA 0.897 57.517 56.400 0.367 0.000 0.814 172 E CB -1.204 28.760 29.700 0.441 0.000 0.752 172 E HN 0.303 nan 8.360 nan 0.000 0.466 173 I N 1.135 121.712 120.570 0.012 0.000 2.163 173 I HA -0.249 3.919 4.170 -0.003 0.000 0.240 173 I C 2.732 178.850 176.117 0.002 0.000 1.081 173 I CA 0.951 62.226 61.300 -0.043 0.000 1.353 173 I CB -0.381 37.469 38.000 -0.250 0.000 1.054 173 I HN 0.010 nan 8.210 nan 0.000 0.407 174 L N 0.381 121.588 121.223 -0.027 0.000 2.127 174 L HA -0.205 4.133 4.340 -0.003 0.000 0.211 174 L C 2.245 179.139 176.870 0.040 0.000 1.089 174 L CA 1.261 56.089 54.840 -0.019 0.000 0.757 174 L CB -0.454 41.560 42.059 -0.075 0.000 0.899 174 L HN 0.296 nan 8.230 nan 0.000 0.434 175 L N -0.458 120.822 121.223 0.095 0.000 2.599 175 L HA 0.139 4.477 4.340 -0.003 0.000 0.230 175 L C 1.266 178.199 176.870 0.105 0.000 1.141 175 L CA 0.503 55.424 54.840 0.135 0.000 0.877 175 L CB -0.301 41.847 42.059 0.148 0.000 1.009 175 L HN 0.494 nan 8.230 nan 0.000 0.447 176 G N -0.443 108.411 108.800 0.091 0.000 2.130 176 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.216 176 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.216 176 G C 0.185 175.136 174.900 0.085 0.000 0.999 176 G CA -0.090 45.056 45.100 0.078 0.000 0.686 176 G HN 0.319 nan 8.290 nan 0.000 0.515 177 C N 0.454 119.832 119.300 0.131 0.000 2.632 177 C HA 0.621 5.079 4.460 -0.003 0.000 0.415 177 C C 1.961 177.010 174.990 0.098 0.000 1.332 177 C CA 0.434 59.537 59.018 0.142 0.000 1.874 177 C CB 0.281 28.154 27.740 0.223 0.000 2.596 177 C HN 0.529 nan 8.230 nan 0.000 0.590 178 K N 3.055 123.399 120.400 -0.093 0.000 2.137 178 K HA 0.078 4.396 4.320 -0.003 0.000 0.202 178 K C 0.091 176.158 176.600 -0.887 0.000 1.052 178 K CA 1.482 57.483 56.287 -0.477 0.000 0.961 178 K CB -0.023 32.059 32.500 -0.697 0.000 0.741 178 K HN 0.801 nan 8.250 nan 0.000 0.452 179 Y N 1.092 121.294 120.300 -0.162 0.000 2.839 179 Y HA 0.185 4.733 4.550 -0.003 0.000 0.361 179 Y C -0.653 175.141 175.900 -0.176 0.000 1.008 179 Y CA -1.795 56.164 58.100 -0.234 0.000 1.534 179 Y CB -1.015 37.383 38.460 -0.105 0.000 1.395 179 Y HN -0.018 nan 8.280 nan 0.000 0.534 180 Y N -0.835 119.511 120.300 0.077 0.000 2.511 180 Y HA 0.434 4.983 4.550 -0.003 0.000 0.347 180 Y C 0.717 176.658 175.900 0.068 0.000 1.257 180 Y CA -1.257 56.892 58.100 0.082 0.000 1.469 180 Y CB 0.244 38.736 38.460 0.054 0.000 1.353 180 Y HN 0.190 nan 8.280 nan 0.000 0.617 181 S N -0.499 115.365 115.700 0.273 0.000 2.776 181 S HA 0.292 4.760 4.470 -0.003 0.000 0.306 181 S C 1.120 175.775 174.600 0.092 0.000 1.114 181 S CA -0.219 58.064 58.200 0.139 0.000 0.973 181 S CB 0.643 63.893 63.200 0.083 0.000 1.250 181 S HN 0.972 nan 8.310 nan 0.000 0.549 182 T N -1.744 112.764 114.554 -0.077 0.000 2.946 182 T HA -0.070 4.278 4.350 -0.003 0.000 0.271 182 T C 1.867 176.465 174.700 -0.169 0.000 1.104 182 T CA 1.248 63.129 62.100 -0.365 0.000 1.114 182 T CB -1.115 67.233 68.868 -0.867 0.000 0.867 182 T HN 0.947 nan 8.240 nan 0.000 0.513 183 A N 1.829 124.646 122.820 -0.006 0.000 2.019 183 A HA 0.071 4.389 4.320 -0.003 0.000 0.219 183 A C 2.703 180.374 177.584 0.146 0.000 1.164 183 A CA 1.622 53.712 52.037 0.087 0.000 0.644 183 A CB -1.102 17.952 19.000 0.090 0.000 0.805 183 A HN 0.832 nan 8.150 nan 0.000 0.449 184 V N -1.482 118.501 119.914 0.116 0.000 2.332 184 V HA -0.272 3.846 4.120 -0.003 0.000 0.248 184 V C 1.791 178.005 176.094 0.200 0.000 1.055 184 V CA 2.460 64.825 62.300 0.108 0.000 1.038 184 V CB -1.021 30.779 31.823 -0.038 0.000 0.651 184 V HN 0.430 nan 8.190 nan 0.000 0.450 185 D N 0.630 121.152 120.400 0.204 0.000 2.149 185 D HA -0.126 4.512 4.640 -0.003 0.000 0.198 185 D C 2.209 178.661 176.300 0.254 0.000 0.990 185 D CA 1.699 55.848 54.000 0.247 0.000 0.839 185 D CB -0.218 40.816 40.800 0.390 0.000 0.948 185 D HN 0.432 nan 8.370 nan 0.000 0.460 186 I N 0.456 121.193 120.570 0.279 0.000 2.226 186 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 186 I C 2.359 178.614 176.117 0.230 0.000 1.100 186 I CA 0.694 62.133 61.300 0.231 0.000 1.374 186 I CB -1.122 37.007 38.000 0.216 0.000 1.057 186 I HN 0.288 nan 8.210 nan 0.000 0.413 187 W N 2.036 123.396 121.300 0.099 0.000 2.333 187 W HA -0.256 4.403 4.660 -0.002 0.000 0.316 187 W C 2.567 179.171 176.519 0.143 0.000 1.215 187 W CA 2.067 59.473 57.345 0.102 0.000 1.278 187 W CB -0.441 29.067 29.460 0.080 0.000 1.154 187 W HN 0.097 nan 8.180 nan 0.000 0.486 188 S N 1.279 117.222 115.700 0.404 0.000 2.359 188 S HA -0.247 4.221 4.470 -0.003 0.000 0.224 188 S C 1.706 176.405 174.600 0.165 0.000 1.035 188 S CA 1.679 60.079 58.200 0.332 0.000 1.018 188 S CB -0.963 62.385 63.200 0.246 0.000 0.876 188 S HN 0.264 nan 8.310 nan 0.000 0.448 189 L N 2.184 123.475 121.223 0.113 0.000 2.093 189 L HA 0.077 4.415 4.340 -0.003 0.000 0.208 189 L C 2.242 179.169 176.870 0.095 0.000 1.085 189 L CA 1.830 56.716 54.840 0.077 0.000 0.755 189 L CB -1.432 40.670 42.059 0.070 0.000 0.904 189 L HN 0.295 nan 8.230 nan 0.000 0.435 190 G N -0.998 107.830 108.800 0.046 0.000 2.491 190 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.218 190 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.218 190 G C 1.650 176.512 174.900 -0.064 0.000 1.180 190 G CA 1.146 46.244 45.100 -0.003 0.000 0.774 190 G HN 0.528 nan 8.290 nan 0.000 0.562 191 C N 0.334 119.554 119.300 -0.133 0.000 2.413 191 C HA -0.024 4.434 4.460 -0.003 0.000 0.276 191 C C 2.886 177.926 174.990 0.083 0.000 1.248 191 C CA 0.750 59.719 59.018 -0.081 0.000 1.742 191 C CB -1.014 26.797 27.740 0.119 0.000 2.017 191 C HN 0.491 nan 8.230 nan 0.000 0.481 192 I N -0.132 120.545 120.570 0.178 0.000 2.394 192 I HA -0.161 4.007 4.170 -0.003 0.000 0.251 192 I C 2.387 178.619 176.117 0.191 0.000 1.136 192 I CA 1.187 62.589 61.300 0.170 0.000 1.425 192 I CB -0.548 37.482 38.000 0.051 0.000 1.079 192 I HN 0.253 nan 8.210 nan 0.000 0.425 193 F N 2.399 122.350 119.950 0.003 0.000 2.075 193 F HA -0.200 4.326 4.527 -0.003 0.000 0.297 193 F C 2.481 178.254 175.800 -0.044 0.000 1.113 193 F CA 1.307 59.310 58.000 0.004 0.000 1.218 193 F CB -0.926 38.057 39.000 -0.028 0.000 0.984 193 F HN 0.029 nan 8.300 nan 0.000 0.472 194 A N 0.034 122.742 122.820 -0.186 0.000 1.908 194 A HA -0.276 4.042 4.320 -0.003 0.000 0.218 194 A C 2.300 179.754 177.584 -0.216 0.000 1.181 194 A CA 1.942 53.756 52.037 -0.372 0.000 0.627 194 A CB -1.114 17.626 19.000 -0.433 0.000 0.818 194 A HN 0.600 nan 8.150 nan 0.000 0.445 195 E N -0.713 119.431 120.200 -0.094 0.000 2.072 195 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 195 E C 2.085 178.697 176.600 0.020 0.000 0.985 195 E CA 1.258 57.640 56.400 -0.030 0.000 0.801 195 E CB -0.206 29.541 29.700 0.079 0.000 0.750 195 E HN 0.657 nan 8.360 nan 0.000 0.452 196 M N 0.082 119.736 119.600 0.089 0.000 2.080 196 M HA -0.177 4.301 4.480 -0.003 0.000 0.260 196 M C 2.355 178.695 176.300 0.066 0.000 1.068 196 M CA 1.148 56.523 55.300 0.124 0.000 1.109 196 M CB -0.176 32.563 32.600 0.232 0.000 1.342 196 M HN 0.098 nan 8.290 nan 0.000 0.405 197 V N 0.380 120.308 119.914 0.024 0.000 2.287 197 V HA -0.258 3.860 4.120 -0.003 0.000 0.248 197 V C 2.546 178.599 176.094 -0.068 0.000 1.053 197 V CA 2.454 64.732 62.300 -0.036 0.000 1.027 197 V CB -1.126 30.604 31.823 -0.156 0.000 0.646 197 V HN 0.666 nan 8.190 nan 0.000 0.447 198 T N -3.289 111.202 114.554 -0.105 0.000 3.065 198 T HA 0.072 4.420 4.350 -0.003 0.000 0.252 198 T C 1.042 175.691 174.700 -0.085 0.000 1.099 198 T CA 0.256 62.288 62.100 -0.114 0.000 1.063 198 T CB -0.047 68.719 68.868 -0.170 0.000 0.948 198 T HN 0.440 nan 8.240 nan 0.000 0.506 199 R N 0.131 120.596 120.500 -0.059 0.000 3.656 199 R HA -0.096 4.242 4.340 -0.003 0.000 0.297 199 R C -0.224 176.046 176.300 -0.051 0.000 1.166 199 R CA 0.635 56.712 56.100 -0.040 0.000 0.799 199 R CB -2.067 28.211 30.300 -0.038 0.000 1.285 199 R HN 0.465 nan 8.270 nan 0.000 0.477 200 R N -0.692 119.760 120.500 -0.079 0.000 2.643 200 R HA 0.611 4.950 4.340 -0.003 0.000 0.269 200 R C -0.836 175.371 176.300 -0.154 0.000 1.037 200 R CA -0.366 55.666 56.100 -0.112 0.000 0.894 200 R CB 1.787 31.997 30.300 -0.151 0.000 1.238 200 R HN 0.157 nan 8.270 nan 0.000 0.459 201 A N 2.440 125.142 122.820 -0.196 0.000 2.511 201 A HA 0.034 4.353 4.320 -0.003 0.000 0.242 201 A C 1.034 178.362 177.584 -0.427 0.000 1.069 201 A CA -0.148 51.721 52.037 -0.281 0.000 0.763 201 A CB 0.251 18.938 19.000 -0.522 0.000 1.001 201 A HN 0.668 nan 8.150 nan 0.000 0.498 202 L N 2.075 123.010 121.223 -0.481 0.000 2.005 202 L HA 0.113 4.452 4.340 -0.003 0.000 0.207 202 L C 0.196 176.528 176.870 -0.897 0.000 1.072 202 L CA 1.958 56.330 54.840 -0.781 0.000 0.744 202 L CB -0.443 41.029 42.059 -0.979 0.000 0.895 202 L HN 0.615 nan 8.230 nan 0.000 0.433 203 F N 0.911 120.635 119.950 -0.377 0.000 2.622 203 F HA 0.388 4.914 4.527 -0.002 0.000 0.338 203 F C -2.130 173.305 175.800 -0.609 0.000 1.334 203 F CA -2.673 55.108 58.000 -0.366 0.000 1.179 203 F CB 0.224 39.117 39.000 -0.179 0.000 1.471 203 F HN 0.021 nan 8.300 nan 0.000 0.576 204 P HA 0.143 nan 4.420 nan 0.000 0.237 204 P C 0.600 177.527 177.300 -0.622 0.000 1.788 204 P CA 0.295 62.379 63.100 -1.695 0.000 1.061 204 P CB 0.379 31.123 31.700 -1.594 0.000 1.967 205 G N 2.266 110.966 108.800 -0.166 0.000 2.527 205 G HA2 0.189 4.148 3.960 -0.003 0.000 0.248 205 G HA3 0.189 4.148 3.960 -0.003 0.000 0.248 205 G C 0.413 175.437 174.900 0.206 0.000 1.231 205 G CA -0.390 44.733 45.100 0.038 0.000 0.838 205 G HN 0.350 nan 8.290 nan 0.000 0.570 206 D N -1.806 118.652 120.400 0.096 0.000 2.535 206 D HA 0.175 4.813 4.640 -0.003 0.000 0.229 206 D C 0.577 176.899 176.300 0.035 0.000 1.238 206 D CA 0.197 54.259 54.000 0.104 0.000 0.824 206 D CB 0.146 41.001 40.800 0.091 0.000 1.045 206 D HN 0.503 nan 8.370 nan 0.000 0.500 207 S N -1.656 114.044 115.700 0.000 0.000 2.636 207 S HA 0.268 4.736 4.470 -0.003 0.000 0.268 207 S C 0.500 175.054 174.600 -0.077 0.000 1.159 207 S CA -0.797 57.381 58.200 -0.037 0.000 0.815 207 S CB 1.334 64.501 63.200 -0.055 0.000 1.130 207 S HN -0.137 nan 8.310 nan 0.000 0.471 208 E N -0.152 119.991 120.200 -0.094 0.000 2.077 208 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 208 E C 1.515 177.969 176.600 -0.244 0.000 0.989 208 E CA 1.428 57.751 56.400 -0.129 0.000 0.800 208 E CB -0.254 29.387 29.700 -0.098 0.000 0.746 208 E HN 0.540 nan 8.360 nan 0.000 0.452 209 I N 1.489 121.874 120.570 -0.308 0.000 2.333 209 I HA -0.194 3.974 4.170 -0.003 0.000 0.246 209 I C 1.921 177.647 176.117 -0.651 0.000 1.106 209 I CA 1.287 62.228 61.300 -0.598 0.000 1.411 209 I CB -0.089 37.560 38.000 -0.586 0.000 1.082 209 I HN -0.044 nan 8.210 nan 0.000 0.420 210 D N -0.455 119.748 120.400 -0.329 0.000 2.123 210 D HA -0.291 4.347 4.640 -0.003 0.000 0.196 210 D C 2.146 178.331 176.300 -0.192 0.000 0.992 210 D CA 1.371 55.259 54.000 -0.186 0.000 0.833 210 D CB -0.034 40.716 40.800 -0.084 0.000 0.954 210 D HN 0.267 nan 8.370 nan 0.000 0.455 211 Q N -0.427 119.261 119.800 -0.187 0.000 2.030 211 Q HA -0.104 4.234 4.340 -0.003 0.000 0.204 211 Q C 1.982 177.799 176.000 -0.306 0.000 0.986 211 Q CA 1.119 56.823 55.803 -0.166 0.000 0.843 211 Q CB -0.687 27.992 28.738 -0.098 0.000 0.904 211 Q HN 0.328 nan 8.270 nan 0.000 0.420 212 L N -0.481 120.483 121.223 -0.432 0.000 2.017 212 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 212 L C 2.008 178.376 176.870 -0.838 0.000 1.073 212 L CA 1.674 56.094 54.840 -0.699 0.000 0.745 212 L CB -0.953 40.630 42.059 -0.793 0.000 0.894 212 L HN 0.276 nan 8.230 nan 0.000 0.432 213 F N -0.153 119.370 119.950 -0.713 0.000 2.293 213 F HA -0.107 4.418 4.527 -0.003 0.000 0.300 213 F C 2.581 178.037 175.800 -0.574 0.000 1.086 213 F CA 0.694 58.366 58.000 -0.546 0.000 1.375 213 F CB -1.017 37.859 39.000 -0.207 0.000 1.045 213 F HN 0.156 nan 8.300 nan 0.000 0.516 214 R N 0.310 120.660 120.500 -0.249 0.000 2.070 214 R HA -0.135 4.203 4.340 -0.003 0.000 0.233 214 R C 2.280 178.398 176.300 -0.304 0.000 1.137 214 R CA 1.624 57.587 56.100 -0.228 0.000 0.945 214 R CB -0.612 29.625 30.300 -0.104 0.000 0.845 214 R HN 0.233 nan 8.270 nan 0.000 0.430 215 I N 0.331 120.551 120.570 -0.583 0.000 2.118 215 I HA -0.317 3.852 4.170 -0.003 0.000 0.241 215 I C 1.993 178.122 176.117 0.020 0.000 1.070 215 I CA 1.363 62.253 61.300 -0.684 0.000 1.327 215 I CB -0.429 37.302 38.000 -0.448 0.000 1.034 215 I HN 0.052 nan 8.210 nan 0.000 0.405 216 F N 1.190 121.116 119.950 -0.041 0.000 2.171 216 F HA -0.134 4.391 4.527 -0.003 0.000 0.300 216 F C 2.649 178.421 175.800 -0.047 0.000 1.090 216 F CA 1.206 59.270 58.000 0.106 0.000 1.293 216 F CB -1.185 37.951 39.000 0.228 0.000 1.013 216 F HN 0.026 nan 8.300 nan 0.000 0.486 217 R N -0.841 119.510 120.500 -0.249 0.000 2.189 217 R HA -0.059 4.279 4.340 -0.003 0.000 0.218 217 R C 1.905 178.142 176.300 -0.105 0.000 1.074 217 R CA 1.537 57.351 56.100 -0.477 0.000 0.991 217 R CB -0.354 29.469 30.300 -0.794 0.000 0.883 217 R HN 0.217 nan 8.270 nan 0.000 0.457 218 T N 0.317 114.892 114.554 0.035 0.000 3.004 218 T HA 0.114 4.463 4.350 -0.003 0.000 0.243 218 T C 1.485 176.287 174.700 0.169 0.000 1.020 218 T CA 0.567 62.731 62.100 0.106 0.000 1.145 218 T CB 0.216 69.234 68.868 0.249 0.000 0.876 218 T HN 0.071 nan 8.240 nan 0.000 0.449 219 L N 0.699 122.074 121.223 0.254 0.000 2.607 219 L HA 0.440 4.778 4.340 -0.003 0.000 0.228 219 L C 1.020 178.140 176.870 0.416 0.000 1.123 219 L CA -0.296 54.735 54.840 0.318 0.000 0.890 219 L CB -0.246 41.937 42.059 0.207 0.000 1.103 219 L HN 0.403 nan 8.230 nan 0.000 0.468 220 G N 0.086 109.111 108.800 0.376 0.000 2.785 220 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.686 220 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.686 220 G C -0.257 174.819 174.900 0.295 0.000 1.155 220 G CA -0.848 44.450 45.100 0.329 0.000 0.760 220 G HN -0.068 nan 8.290 nan 0.000 0.624 221 T N 5.066 119.692 114.554 0.119 0.000 2.867 221 T HA 0.434 4.782 4.350 -0.003 0.000 0.297 221 T C -1.298 173.181 174.700 -0.368 0.000 0.989 221 T CA 0.360 62.253 62.100 -0.344 0.000 1.159 221 T CB 1.023 69.758 68.868 -0.222 0.000 0.928 221 T HN 0.626 nan 8.240 nan 0.000 0.538 222 P HA 0.336 nan 4.420 nan 0.000 0.274 222 P C -0.919 176.260 177.300 -0.202 0.000 1.231 222 P CA -0.428 62.377 63.100 -0.491 0.000 0.790 222 P CB 0.889 32.139 31.700 -0.750 0.000 0.951 223 D N -0.519 119.827 120.400 -0.091 0.000 2.732 223 D HA 0.157 4.796 4.640 -0.003 0.000 0.292 223 D C 0.799 177.065 176.300 -0.057 0.000 1.135 223 D CA -0.563 53.392 54.000 -0.075 0.000 1.071 223 D CB 0.095 40.874 40.800 -0.034 0.000 1.457 223 D HN 0.092 nan 8.370 nan 0.000 0.547 224 E N -0.410 119.741 120.200 -0.082 0.000 2.204 224 E HA -0.061 4.288 4.350 -0.003 0.000 0.195 224 E C 2.000 178.606 176.600 0.010 0.000 0.990 224 E CA 0.609 56.975 56.400 -0.058 0.000 0.821 224 E CB -0.161 29.491 29.700 -0.079 0.000 0.750 224 E HN 0.351 nan 8.360 nan 0.000 0.477 225 V N 1.173 121.099 119.914 0.020 0.000 2.261 225 V HA -0.219 3.900 4.120 -0.003 0.000 0.246 225 V C 2.590 178.728 176.094 0.074 0.000 1.047 225 V CA 1.984 64.308 62.300 0.040 0.000 1.015 225 V CB -0.619 31.226 31.823 0.037 0.000 0.642 225 V HN 0.257 nan 8.190 nan 0.000 0.446 226 V N -4.843 115.137 119.914 0.110 0.000 3.052 226 V HA 0.089 4.207 4.120 -0.003 0.000 0.254 226 V C 0.817 177.051 176.094 0.232 0.000 1.100 226 V CA 0.402 62.796 62.300 0.155 0.000 1.112 226 V CB 0.068 32.015 31.823 0.207 0.000 0.738 226 V HN 0.600 nan 8.190 nan 0.000 0.469 227 W N 2.577 123.879 121.300 0.003 0.000 2.237 227 W HA 0.593 5.251 4.660 -0.002 0.000 0.289 227 W C -3.249 173.250 176.519 -0.034 0.000 0.988 227 W CA -3.414 53.934 57.345 0.005 0.000 1.671 227 W CB 0.588 30.044 29.460 -0.007 0.000 1.746 227 W HN 0.129 nan 8.180 nan 0.000 0.380 228 P HA 0.132 nan 4.420 nan 0.000 0.257 228 P C 0.934 178.264 177.300 0.050 0.000 1.162 228 P CA 2.637 65.800 63.100 0.105 0.000 0.762 228 P CB 0.358 32.119 31.700 0.103 0.000 0.753 229 G N 1.869 110.606 108.800 -0.105 0.000 2.176 229 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.232 229 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.232 229 G C 0.921 175.586 174.900 -0.391 0.000 0.986 229 G CA 0.050 45.048 45.100 -0.171 0.000 0.643 229 G HN 0.504 nan 8.290 nan 0.000 0.522 230 V N 1.647 121.192 119.914 -0.614 0.000 2.295 230 V HA -0.134 3.984 4.120 -0.003 0.000 0.246 230 V C 3.113 178.719 176.094 -0.814 0.000 1.049 230 V CA 3.973 65.704 62.300 -0.949 0.000 1.024 230 V CB -0.539 30.696 31.823 -0.980 0.000 0.648 230 V HN 1.110 nan 8.190 nan 0.000 0.447 231 T N -2.803 111.247 114.554 -0.841 0.000 3.007 231 T HA -0.095 4.253 4.350 -0.003 0.000 0.270 231 T C 1.630 176.011 174.700 -0.530 0.000 1.107 231 T CA 1.538 62.974 62.100 -1.107 0.000 1.118 231 T CB -0.398 68.007 68.868 -0.771 0.000 0.889 231 T HN 0.513 nan 8.240 nan 0.000 0.506 232 S N 0.973 116.466 115.700 -0.346 0.000 2.528 232 S HA 0.338 4.806 4.470 -0.003 0.000 0.219 232 S C 0.866 175.397 174.600 -0.114 0.000 0.985 232 S CA -0.105 57.990 58.200 -0.176 0.000 0.914 232 S CB -0.378 62.741 63.200 -0.136 0.000 0.776 232 S HN 0.534 nan 8.310 nan 0.000 0.526 233 M N 1.767 121.279 119.600 -0.147 0.000 2.245 233 M HA 0.116 4.594 4.480 -0.003 0.000 0.330 233 M C -1.624 174.691 176.300 0.024 0.000 1.098 233 M CA -1.510 53.755 55.300 -0.058 0.000 1.172 233 M CB -0.351 32.190 32.600 -0.099 0.000 1.467 233 M HN -0.129 nan 8.290 nan 0.000 0.454 234 P HA -0.165 nan 4.420 nan 0.000 0.215 234 P C 0.246 177.580 177.300 0.056 0.000 1.157 234 P CA 1.480 64.606 63.100 0.042 0.000 0.874 234 P CB 0.159 31.884 31.700 0.042 0.000 0.790 235 D N -3.467 116.986 120.400 0.088 0.000 2.395 235 D HA 0.035 4.673 4.640 -0.003 0.000 0.213 235 D C 0.216 176.609 176.300 0.154 0.000 1.110 235 D CA -0.297 53.763 54.000 0.100 0.000 0.835 235 D CB -0.455 40.408 40.800 0.105 0.000 0.965 235 D HN 0.200 nan 8.370 nan 0.000 0.505 236 Y N 2.647 122.967 120.300 0.035 0.000 2.511 236 Y HA 0.062 4.611 4.550 -0.002 0.000 0.332 236 Y C 0.071 175.718 175.900 -0.421 0.000 1.177 236 Y CA 0.105 58.175 58.100 -0.050 0.000 1.422 236 Y CB 0.437 38.846 38.460 -0.086 0.000 1.271 236 Y HN -0.345 nan 8.280 nan 0.000 0.550 237 K N 7.313 126.523 120.400 -1.983 0.000 2.397 237 K HA 0.265 4.583 4.320 -0.003 0.000 0.253 237 K C -2.439 173.262 176.600 -1.499 0.000 0.932 237 K CA -1.913 53.542 56.287 -1.387 0.000 0.795 237 K CB 1.696 33.603 32.500 -0.988 0.000 1.159 237 K HN 0.346 nan 8.250 nan 0.000 0.424 238 P HA -0.197 nan 4.420 nan 0.000 0.217 238 P C 1.018 178.186 177.300 -0.221 0.000 1.148 238 P CA 1.385 64.364 63.100 -0.201 0.000 0.828 238 P CB 0.233 31.891 31.700 -0.070 0.000 0.783 239 S N -2.592 112.952 115.700 -0.261 0.000 2.607 239 S HA -0.012 4.457 4.470 -0.003 0.000 0.224 239 S C 0.563 175.148 174.600 -0.025 0.000 0.969 239 S CA -0.187 57.935 58.200 -0.129 0.000 0.927 239 S CB -1.189 61.960 63.200 -0.085 0.000 0.772 239 S HN -0.131 nan 8.310 nan 0.000 0.533 240 F N 3.859 123.731 119.950 -0.129 0.000 2.604 240 F HA 0.247 4.773 4.527 -0.002 0.000 0.393 240 F C -1.817 173.814 175.800 -0.281 0.000 1.043 240 F CA -2.509 55.432 58.000 -0.098 0.000 1.227 240 F CB -0.973 37.995 39.000 -0.054 0.000 1.016 240 F HN 0.102 nan 8.300 nan 0.000 0.556 241 P HA 0.025 nan 4.420 nan 0.000 0.269 241 P C -0.290 176.640 177.300 -0.617 0.000 1.217 241 P CA -0.239 62.440 63.100 -0.701 0.000 0.783 241 P CB 0.575 31.429 31.700 -1.410 0.000 0.898 242 K N 2.356 122.432 120.400 -0.541 0.000 2.473 242 K HA 0.199 4.517 4.320 -0.003 0.000 0.246 242 K C -1.142 175.332 176.600 -0.209 0.000 1.011 242 K CA -0.303 55.829 56.287 -0.258 0.000 0.984 242 K CB 0.299 32.711 32.500 -0.147 0.000 1.250 242 K HN 0.495 nan 8.250 nan 0.000 0.454 243 W N 1.310 122.593 121.300 -0.028 0.000 2.375 243 W HA 0.445 5.103 4.660 -0.003 0.000 0.336 243 W C 0.383 176.922 176.519 0.034 0.000 1.160 243 W CA -0.965 56.385 57.345 0.008 0.000 1.266 243 W CB 1.385 30.865 29.460 0.035 0.000 1.195 243 W HN 0.461 nan 8.180 nan 0.000 0.599 244 A N 3.100 126.094 122.820 0.290 0.000 2.316 244 A HA 0.411 4.729 4.320 -0.003 0.000 0.284 244 A C 0.206 177.910 177.584 0.199 0.000 1.115 244 A CA -0.645 51.509 52.037 0.194 0.000 0.812 244 A CB 0.504 19.587 19.000 0.139 0.000 1.064 244 A HN 0.629 nan 8.150 nan 0.000 0.489 245 R N 1.938 122.550 120.500 0.187 0.000 2.347 245 R HA 0.113 4.451 4.340 -0.003 0.000 0.304 245 R C -0.668 175.727 176.300 0.158 0.000 1.072 245 R CA -0.285 55.934 56.100 0.198 0.000 0.980 245 R CB 0.376 30.809 30.300 0.223 0.000 0.986 245 R HN 0.754 nan 8.270 nan 0.000 0.448 246 Q N 2.548 122.432 119.800 0.140 0.000 2.340 246 Q HA 0.098 4.436 4.340 -0.003 0.000 0.249 246 Q C -0.468 175.624 176.000 0.153 0.000 0.957 246 Q CA -0.063 55.799 55.803 0.100 0.000 0.882 246 Q CB 0.942 29.699 28.738 0.031 0.000 1.235 246 Q HN 0.585 nan 8.270 nan 0.000 0.439 247 D N 1.457 121.933 120.400 0.127 0.000 2.399 247 D HA -0.014 4.624 4.640 -0.003 0.000 0.241 247 D C 0.764 177.191 176.300 0.211 0.000 1.133 247 D CA -0.043 54.066 54.000 0.180 0.000 0.890 247 D CB 0.511 41.372 40.800 0.102 0.000 1.201 247 D HN 0.324 nan 8.370 nan 0.000 0.432 248 F N 0.993 120.909 119.950 -0.058 0.000 2.234 248 F HA -0.188 4.337 4.527 -0.003 0.000 0.299 248 F C 2.778 178.515 175.800 -0.105 0.000 1.087 248 F CA 0.814 58.754 58.000 -0.100 0.000 1.340 248 F CB -0.979 37.945 39.000 -0.126 0.000 1.031 248 F HN 0.351 nan 8.300 nan 0.000 0.500 249 S N 0.095 115.853 115.700 0.097 0.000 2.400 249 S HA -0.345 4.123 4.470 -0.003 0.000 0.234 249 S C 2.098 176.679 174.600 -0.031 0.000 1.049 249 S CA 1.809 60.019 58.200 0.016 0.000 1.039 249 S CB -0.775 62.437 63.200 0.021 0.000 0.856 249 S HN 0.519 nan 8.310 nan 0.000 0.465 250 K N 0.407 120.785 120.400 -0.036 0.000 2.305 250 K HA 0.111 4.429 4.320 -0.003 0.000 0.199 250 K C 1.744 178.259 176.600 -0.141 0.000 1.047 250 K CA 0.874 57.118 56.287 -0.071 0.000 0.976 250 K CB 0.003 32.475 32.500 -0.047 0.000 0.765 250 K HN 0.409 nan 8.250 nan 0.000 0.474 251 V N 0.764 120.548 119.914 -0.217 0.000 2.500 251 V HA -0.082 4.036 4.120 -0.003 0.000 0.243 251 V C 1.360 177.251 176.094 -0.337 0.000 1.039 251 V CA 1.159 63.249 62.300 -0.349 0.000 1.053 251 V CB 0.927 32.381 31.823 -0.615 0.000 0.695 251 V HN 0.303 nan 8.190 nan 0.000 0.463 252 V N -1.683 118.053 119.914 -0.296 0.000 2.711 252 V HA 0.457 4.575 4.120 -0.003 0.000 0.335 252 V C -2.519 173.469 176.094 -0.178 0.000 1.235 252 V CA -1.830 60.308 62.300 -0.270 0.000 1.250 252 V CB 0.169 31.773 31.823 -0.365 0.000 1.469 252 V HN 0.294 nan 8.190 nan 0.000 0.646 253 P HA 0.309 nan 4.420 nan 0.000 0.271 253 P C -2.258 174.990 177.300 -0.087 0.000 1.218 253 P CA -0.849 62.198 63.100 -0.089 0.000 0.780 253 P CB 1.091 32.748 31.700 -0.071 0.000 0.901 254 P HA 0.185 nan 4.420 nan 0.000 0.259 254 P C 0.203 177.489 177.300 -0.024 0.000 1.530 254 P CA -0.583 62.496 63.100 -0.035 0.000 1.022 254 P CB 0.062 31.750 31.700 -0.021 0.000 1.514 255 L N 2.575 123.766 121.223 -0.054 0.000 2.667 255 L HA -0.041 4.297 4.340 -0.003 0.000 0.278 255 L C 0.661 177.525 176.870 -0.011 0.000 1.217 255 L CA 0.452 55.264 54.840 -0.046 0.000 0.935 255 L CB -0.591 41.367 42.059 -0.169 0.000 1.193 255 L HN 0.100 nan 8.230 nan 0.000 0.493 256 D N 2.084 122.515 120.400 0.052 0.000 2.312 256 D HA -0.037 4.601 4.640 -0.003 0.000 0.244 256 D C 0.793 177.118 176.300 0.042 0.000 1.328 256 D CA 0.049 54.086 54.000 0.062 0.000 0.965 256 D CB 0.411 41.276 40.800 0.108 0.000 1.140 256 D HN 0.602 nan 8.370 nan 0.000 0.523 257 E N -0.914 119.317 120.200 0.053 0.000 2.112 257 E HA -0.128 4.220 4.350 -0.003 0.000 0.190 257 E C 1.266 177.898 176.600 0.053 0.000 0.979 257 E CA 1.123 57.544 56.400 0.035 0.000 0.814 257 E CB -0.212 29.509 29.700 0.035 0.000 0.762 257 E HN 0.437 nan 8.360 nan 0.000 0.460 258 D N -0.552 119.924 120.400 0.128 0.000 2.097 258 D HA -0.121 4.518 4.640 -0.003 0.000 0.195 258 D C 1.832 178.120 176.300 -0.020 0.000 0.989 258 D CA 1.499 55.637 54.000 0.231 0.000 0.827 258 D CB -0.559 40.472 40.800 0.385 0.000 0.966 258 D HN 0.370 nan 8.370 nan 0.000 0.456 259 G N 0.656 109.331 108.800 -0.209 0.000 2.402 259 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.216 259 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.216 259 G C 1.767 176.430 174.900 -0.394 0.000 1.162 259 G CA 0.269 44.920 45.100 -0.749 0.000 0.777 259 G HN 0.216 nan 8.290 nan 0.000 0.539 260 R N 0.195 120.573 120.500 -0.204 0.000 2.090 260 R HA 0.010 4.348 4.340 -0.003 0.000 0.228 260 R C 2.907 179.111 176.300 -0.161 0.000 1.110 260 R CA 1.171 57.199 56.100 -0.120 0.000 0.973 260 R CB -0.385 29.896 30.300 -0.031 0.000 0.869 260 R HN 0.403 nan 8.270 nan 0.000 0.440 261 S N 1.155 116.773 115.700 -0.136 0.000 2.359 261 S HA -0.147 4.322 4.470 -0.003 0.000 0.224 261 S C 1.923 176.404 174.600 -0.198 0.000 1.035 261 S CA 1.197 59.334 58.200 -0.105 0.000 1.018 261 S CB -0.181 63.071 63.200 0.087 0.000 0.876 261 S HN 0.239 nan 8.310 nan 0.000 0.448 262 L N 1.329 122.297 121.223 -0.425 0.000 2.046 262 L HA 0.092 4.431 4.340 -0.003 0.000 0.208 262 L C 2.179 178.903 176.870 -0.244 0.000 1.077 262 L CA 1.754 56.248 54.840 -0.576 0.000 0.747 262 L CB -0.996 40.532 42.059 -0.885 0.000 0.896 262 L HN 0.472 nan 8.230 nan 0.000 0.432 263 L N -0.479 120.649 121.223 -0.158 0.000 2.046 263 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 263 L C 2.713 179.533 176.870 -0.084 0.000 1.077 263 L CA 2.118 56.929 54.840 -0.047 0.000 0.747 263 L CB -0.819 41.171 42.059 -0.114 0.000 0.896 263 L HN 0.582 nan 8.230 nan 0.000 0.432 264 S N -1.620 113.915 115.700 -0.276 0.000 2.399 264 S HA -0.247 4.221 4.470 -0.003 0.000 0.231 264 S C 1.881 176.148 174.600 -0.555 0.000 1.022 264 S CA 1.220 59.096 58.200 -0.540 0.000 0.983 264 S CB -0.665 62.041 63.200 -0.823 0.000 0.803 264 S HN 0.664 nan 8.310 nan 0.000 0.480 265 Q N 0.252 119.790 119.800 -0.437 0.000 2.230 265 Q HA 0.170 4.508 4.340 -0.003 0.000 0.202 265 Q C 2.116 177.979 176.000 -0.228 0.000 0.963 265 Q CA 1.151 56.689 55.803 -0.442 0.000 0.866 265 Q CB -0.281 28.373 28.738 -0.140 0.000 0.931 265 Q HN 0.640 nan 8.270 nan 0.000 0.452 266 M N -0.239 119.279 119.600 -0.137 0.000 2.447 266 M HA -0.009 4.469 4.480 -0.003 0.000 0.264 266 M C 0.927 177.203 176.300 -0.040 0.000 1.095 266 M CA 0.886 56.169 55.300 -0.028 0.000 1.125 266 M CB 0.428 33.028 32.600 0.000 0.000 1.389 266 M HN 0.102 nan 8.290 nan 0.000 0.459 267 L N -0.959 120.178 121.223 -0.145 0.000 2.928 267 L HA 0.220 4.559 4.340 -0.003 0.000 0.246 267 L C -0.145 176.756 176.870 0.052 0.000 1.239 267 L CA -0.417 54.319 54.840 -0.173 0.000 1.035 267 L CB -0.769 41.050 42.059 -0.400 0.000 1.360 267 L HN 0.185 nan 8.230 nan 0.000 0.529 268 H N -1.172 117.942 119.070 0.073 0.000 3.001 268 H HA -0.065 4.490 4.556 -0.002 0.000 0.334 268 H C 0.569 175.917 175.328 0.032 0.000 1.034 268 H CA -0.032 56.040 56.048 0.040 0.000 1.420 268 H CB 0.917 30.689 29.762 0.017 0.000 1.405 268 H HN 0.072 nan 8.280 nan 0.000 0.593 269 Y N 0.789 121.158 120.300 0.115 0.000 2.097 269 Y HA -0.220 4.328 4.550 -0.002 0.000 0.282 269 Y C 1.473 176.725 175.900 -1.081 0.000 1.152 269 Y CA 1.447 59.344 58.100 -0.338 0.000 1.136 269 Y CB -0.095 38.314 38.460 -0.085 0.000 0.975 269 Y HN 0.649 nan 8.280 nan 0.000 0.498 270 D N 0.516 120.543 120.400 -0.621 0.000 2.363 270 D HA 0.014 4.652 4.640 -0.003 0.000 0.263 270 D C -1.949 174.136 176.300 -0.357 0.000 1.258 270 D CA -1.702 51.851 54.000 -0.745 0.000 0.907 270 D CB 1.157 41.799 40.800 -0.264 0.000 1.107 270 D HN 0.054 nan 8.370 nan 0.000 0.495 271 P HA -0.086 nan 4.420 nan 0.000 0.219 271 P C 0.379 177.683 177.300 0.007 0.000 1.146 271 P CA 1.018 64.075 63.100 -0.073 0.000 0.808 271 P CB 0.268 31.978 31.700 0.018 0.000 0.779 272 N N -0.952 117.753 118.700 0.008 0.000 2.457 272 N HA -0.033 4.705 4.740 -0.003 0.000 0.180 272 N C 1.340 176.864 175.510 0.023 0.000 1.050 272 N CA 0.706 53.775 53.050 0.033 0.000 0.906 272 N CB -0.285 38.230 38.487 0.046 0.000 0.968 272 N HN 0.187 nan 8.380 nan 0.000 0.445 273 K N 0.252 120.645 120.400 -0.012 0.000 2.314 273 K HA 0.080 4.398 4.320 -0.003 0.000 0.198 273 K C 0.658 177.330 176.600 0.120 0.000 1.045 273 K CA -0.078 56.191 56.287 -0.029 0.000 0.988 273 K CB 0.321 32.690 32.500 -0.218 0.000 0.783 273 K HN 0.086 nan 8.250 nan 0.000 0.484 274 R N 1.981 122.568 120.500 0.145 0.000 2.623 274 R HA 0.071 4.409 4.340 -0.003 0.000 0.271 274 R C -0.097 176.310 176.300 0.179 0.000 1.043 274 R CA -0.011 56.220 56.100 0.218 0.000 1.083 274 R CB 0.277 30.679 30.300 0.169 0.000 0.974 274 R HN 0.095 nan 8.270 nan 0.000 0.436 275 I N 3.004 123.674 120.570 0.167 0.000 2.696 275 I HA -0.001 4.168 4.170 -0.003 0.000 0.284 275 I C 0.283 176.484 176.117 0.140 0.000 1.129 275 I CA 0.173 61.560 61.300 0.146 0.000 1.410 275 I CB 0.989 39.065 38.000 0.128 0.000 1.399 275 I HN 0.853 nan 8.210 nan 0.000 0.579 276 S N 5.662 121.442 115.700 0.134 0.000 2.645 276 S HA 0.397 4.866 4.470 -0.003 0.000 0.266 276 S C 1.015 175.704 174.600 0.149 0.000 1.258 276 S CA -0.148 58.138 58.200 0.143 0.000 0.990 276 S CB 1.604 64.876 63.200 0.121 0.000 0.967 276 S HN 0.805 nan 8.310 nan 0.000 0.556 277 A N 1.210 124.131 122.820 0.168 0.000 1.877 277 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 277 A C 2.192 179.817 177.584 0.068 0.000 1.186 277 A CA 1.702 53.803 52.037 0.107 0.000 0.620 277 A CB -0.974 18.067 19.000 0.069 0.000 0.822 277 A HN 0.912 nan 8.150 nan 0.000 0.443 278 K N -0.581 119.861 120.400 0.070 0.000 2.097 278 K HA -0.078 4.240 4.320 -0.003 0.000 0.206 278 K C 2.175 178.828 176.600 0.088 0.000 1.049 278 K CA 1.086 57.405 56.287 0.054 0.000 0.933 278 K CB -0.261 32.269 32.500 0.050 0.000 0.717 278 K HN 0.419 nan 8.250 nan 0.000 0.442 279 A N 0.908 123.794 122.820 0.110 0.000 1.898 279 A HA -0.057 4.261 4.320 -0.003 0.000 0.216 279 A C 2.268 179.971 177.584 0.198 0.000 1.181 279 A CA 1.615 53.735 52.037 0.138 0.000 0.620 279 A CB -0.639 18.439 19.000 0.129 0.000 0.819 279 A HN 0.408 nan 8.150 nan 0.000 0.442 280 A N -0.144 122.797 122.820 0.202 0.000 1.986 280 A HA -0.106 4.212 4.320 -0.003 0.000 0.220 280 A C 2.073 179.900 177.584 0.405 0.000 1.171 280 A CA 1.578 53.786 52.037 0.286 0.000 0.640 280 A CB -0.620 18.513 19.000 0.222 0.000 0.811 280 A HN 0.488 nan 8.150 nan 0.000 0.451 281 L N -1.238 120.120 121.223 0.225 0.000 2.275 281 L HA -0.098 4.241 4.340 -0.003 0.000 0.215 281 L C 2.638 179.726 176.870 0.363 0.000 1.119 281 L CA 0.760 55.714 54.840 0.190 0.000 0.790 281 L CB -0.233 41.809 42.059 -0.028 0.000 0.919 281 L HN 0.426 nan 8.230 nan 0.000 0.443 282 A N -2.292 120.710 122.820 0.304 0.000 2.275 282 A HA -0.038 4.281 4.320 -0.003 0.000 0.212 282 A C 0.932 178.688 177.584 0.286 0.000 1.201 282 A CA -0.151 52.041 52.037 0.259 0.000 0.843 282 A CB -0.543 18.553 19.000 0.160 0.000 0.873 282 A HN 0.297 nan 8.150 nan 0.000 0.492 283 H N 0.757 120.010 119.070 0.305 0.000 2.897 283 H HA 0.085 4.639 4.556 -0.003 0.000 0.347 283 H C -1.800 173.639 175.328 0.184 0.000 1.068 283 H CA -1.054 55.124 56.048 0.216 0.000 1.426 283 H CB 1.158 31.034 29.762 0.191 0.000 1.410 283 H HN 0.006 nan 8.280 nan 0.000 0.597 284 P HA -0.157 nan 4.420 nan 0.000 0.223 284 P C 1.385 178.778 177.300 0.155 0.000 1.144 284 P CA 0.675 63.773 63.100 -0.003 0.000 0.783 284 P CB -0.227 31.402 31.700 -0.119 0.000 0.771 285 F N -0.207 119.860 119.950 0.194 0.000 2.192 285 F HA -0.186 4.340 4.527 -0.003 0.000 0.301 285 F C 1.433 177.054 175.800 -0.297 0.000 1.079 285 F CA 1.480 59.395 58.000 -0.142 0.000 1.303 285 F CB -0.664 38.051 39.000 -0.476 0.000 1.024 285 F HN -0.164 nan 8.300 nan 0.000 0.494 286 F N -0.302 119.712 119.950 0.107 0.000 2.765 286 F HA 0.106 4.632 4.527 -0.003 0.000 0.302 286 F C 2.110 177.798 175.800 -0.187 0.000 1.111 286 F CA 0.087 58.001 58.000 -0.143 0.000 1.359 286 F CB -1.071 37.919 39.000 -0.017 0.000 1.097 286 F HN -0.053 nan 8.300 nan 0.000 0.577 287 Q N 1.343 121.155 119.800 0.021 0.000 2.096 287 Q HA -0.233 4.105 4.340 -0.003 0.000 0.208 287 Q C 1.194 177.150 176.000 -0.073 0.000 0.993 287 Q CA 2.167 57.960 55.803 -0.016 0.000 0.862 287 Q CB -0.310 28.419 28.738 -0.014 0.000 0.915 287 Q HN 0.438 nan 8.270 nan 0.000 0.416 288 D N -1.240 119.088 120.400 -0.120 0.000 2.615 288 D HA 0.059 4.697 4.640 -0.003 0.000 0.236 288 D C -0.195 175.999 176.300 -0.178 0.000 1.233 288 D CA -0.338 53.583 54.000 -0.133 0.000 0.829 288 D CB -0.438 40.291 40.800 -0.118 0.000 1.024 288 D HN 0.093 nan 8.370 nan 0.000 0.490 289 V N 1.211 120.992 119.914 -0.223 0.000 2.843 289 V HA 0.443 4.561 4.120 -0.003 0.000 0.305 289 V C 0.337 176.289 176.094 -0.238 0.000 1.065 289 V CA 0.714 62.848 62.300 -0.277 0.000 1.116 289 V CB 0.965 32.489 31.823 -0.497 0.000 0.968 289 V HN 0.617 nan 8.190 nan 0.000 0.487 290 T N 3.059 117.505 114.554 -0.180 0.000 2.716 290 T HA 0.488 4.836 4.350 -0.003 0.000 0.286 290 T C -0.629 174.017 174.700 -0.090 0.000 1.052 290 T CA -0.868 61.159 62.100 -0.122 0.000 1.024 290 T CB 1.573 70.384 68.868 -0.095 0.000 1.349 290 T HN 0.683 nan 8.240 nan 0.000 0.525 291 K N 1.883 122.248 120.400 -0.057 0.000 2.499 291 K HA 0.467 4.786 4.320 -0.003 0.000 0.215 291 K C -2.612 173.960 176.600 -0.046 0.000 1.041 291 K CA -1.698 54.569 56.287 -0.034 0.000 1.031 291 K CB 0.210 32.710 32.500 -0.000 0.000 1.479 291 K HN 0.399 nan 8.250 nan 0.000 0.518 292 P HA 0.013 nan 4.420 nan 0.000 0.274 292 P C -0.923 176.336 177.300 -0.069 0.000 1.237 292 P CA -0.742 62.314 63.100 -0.074 0.000 0.793 292 P CB 0.951 32.592 31.700 -0.098 0.000 0.977 293 V N -0.428 119.459 119.914 -0.045 0.000 2.350 293 V HA 0.509 4.627 4.120 -0.003 0.000 0.276 293 V C -2.238 173.830 176.094 -0.043 0.000 1.028 293 V CA -2.103 60.178 62.300 -0.032 0.000 0.860 293 V CB 0.447 32.266 31.823 -0.007 0.000 0.990 293 V HN 0.456 nan 8.190 nan 0.000 0.453 294 P HA 0.227 nan 4.420 nan 0.000 0.270 294 P C -0.724 176.571 177.300 -0.008 0.000 1.223 294 P CA 0.142 63.200 63.100 -0.070 0.000 0.785 294 P CB 0.249 31.916 31.700 -0.055 0.000 0.923 295 H N 0.601 119.762 119.070 0.152 0.000 2.742 295 H HA 0.548 5.103 4.556 -0.003 0.000 0.302 295 H C -0.484 174.960 175.328 0.194 0.000 1.069 295 H CA -0.801 55.323 56.048 0.127 0.000 1.446 295 H CB -0.219 29.599 29.762 0.095 0.000 1.462 295 H HN 0.066 nan 8.280 nan 0.000 0.499 296 L N 2.857 124.252 121.223 0.286 0.000 2.332 296 L HA 0.442 4.781 4.340 -0.003 0.000 0.269 296 L C 0.813 177.790 176.870 0.179 0.000 1.016 296 L CA -0.842 54.149 54.840 0.251 0.000 0.809 296 L CB 1.461 43.599 42.059 0.132 0.000 1.280 296 L HN 0.685 nan 8.230 nan 0.000 0.447 297 R N 0.934 121.528 120.500 0.157 0.000 3.760 297 R HA 0.473 4.812 4.340 -0.003 0.000 0.310 297 R C -0.743 175.607 176.300 0.083 0.000 1.414 297 R CA -0.073 56.087 56.100 0.100 0.000 1.410 297 R CB -0.675 29.680 30.300 0.090 0.000 1.459 297 R HN 0.534 nan 8.270 nan 0.000 0.663 298 L N 0.000 121.262 121.223 0.064 0.000 2.949 298 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 298 L CA 0.000 54.872 54.840 0.053 0.000 0.813 298 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502