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 2byj_1_A DATA FIRST_RESID 36 DATA SEQUENCE GPPTSDDIFE REYKYGAHNY HPLPVALERG KGIYLWDVEG RKYFDFLSSI DATA SEQUENCE SAVNQGHCHP KIVNALKSQV DKLTLTSRAF YNNVLGEYEE YITKLFNYHK DATA SEQUENCE VLPMNTGVEA GETACKLARK WGYTVKGIQK YKAKIVFAAG NFWGRTLSAI DATA SEQUENCE SSSTDPTSYD GFGPFMPGFD IIPYNDLPAL ERALQDPNVA AFMVEPIQGE DATA SEQUENCE AGVVVPDPGY LMGVRELCTR HQVLFIADEI QTGLARTGRW LAVDYENVRP DATA SEQUENCE DIVLLGKALS GGLYPVSAVL CDDDIMLTIK PGEHGSTYGG NPLGCRVAIA DATA SEQUENCE ALEVLEEENL AENADKLGII LRNELMKLPS DVVTAVRGKG LLNAIVIKET DATA SEQUENCE KDWDAWKVCL RLRDNGLLAK PTHGDIIRFA PPLVIKEDEL RESIEIINKT DATA SEQUENCE ILSF 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 36 G C 0.000 174.895 174.900 -0.009 0.000 0.946 36 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 37 P HA 0.524 nan 4.420 nan 0.000 0.275 37 P C -2.590 174.698 177.300 -0.019 0.000 1.228 37 P CA -0.855 62.236 63.100 -0.015 0.000 0.786 37 P CB 0.209 31.899 31.700 -0.016 0.000 0.927 38 P HA 0.112 nan 4.420 nan 0.000 0.268 38 P C 0.244 177.510 177.300 -0.056 0.000 1.205 38 P CA -0.005 63.074 63.100 -0.035 0.000 0.771 38 P CB 0.308 31.987 31.700 -0.035 0.000 0.858 39 T N 0.577 115.088 114.554 -0.071 0.000 2.788 39 T HA 0.104 4.453 4.350 -0.000 0.000 0.280 39 T C 1.597 176.181 174.700 -0.194 0.000 0.984 39 T CA -0.174 61.867 62.100 -0.097 0.000 0.972 39 T CB 0.324 69.147 68.868 -0.073 0.000 1.039 39 T HN 0.236 nan 8.240 nan 0.000 0.530 40 S N 0.789 116.341 115.700 -0.248 0.000 2.368 40 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 40 S C 1.751 175.743 174.600 -1.013 0.000 1.030 40 S CA 1.095 58.977 58.200 -0.530 0.000 0.999 40 S CB -0.336 62.652 63.200 -0.353 0.000 0.844 40 S HN 0.687 nan 8.310 nan 0.000 0.459 41 D N 0.955 121.031 120.400 -0.541 0.000 2.178 41 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 41 D C 1.344 177.526 176.300 -0.198 0.000 0.980 41 D CA 0.890 54.704 54.000 -0.309 0.000 0.842 41 D CB -0.245 40.531 40.800 -0.039 0.000 0.948 41 D HN 0.302 nan 8.370 nan 0.000 0.472 42 D N 0.402 120.695 120.400 -0.178 0.000 2.144 42 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 42 D C 2.272 178.532 176.300 -0.067 0.000 0.978 42 D CA 0.293 54.247 54.000 -0.077 0.000 0.833 42 D CB -0.165 40.602 40.800 -0.055 0.000 0.961 42 D HN 0.294 nan 8.370 nan 0.000 0.470 43 I N 0.421 120.882 120.570 -0.181 0.000 2.226 43 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 43 I C 1.969 178.120 176.117 0.057 0.000 1.100 43 I CA 0.689 61.929 61.300 -0.100 0.000 1.374 43 I CB -0.111 37.786 38.000 -0.172 0.000 1.057 43 I HN -0.100 nan 8.210 nan 0.000 0.413 44 F N 0.977 120.947 119.950 0.034 0.000 2.075 44 F HA -0.210 4.316 4.527 -0.000 0.000 0.297 44 F C 2.627 178.463 175.800 0.059 0.000 1.113 44 F CA 1.389 59.407 58.000 0.030 0.000 1.218 44 F CB -1.406 37.596 39.000 0.002 0.000 0.984 44 F HN 0.196 nan 8.300 nan 0.000 0.472 45 E N 1.076 121.414 120.200 0.229 0.000 2.070 45 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 45 E C 2.479 179.189 176.600 0.183 0.000 1.004 45 E CA 1.699 58.203 56.400 0.174 0.000 0.805 45 E CB -0.321 29.444 29.700 0.108 0.000 0.744 45 E HN 0.403 nan 8.360 nan 0.000 0.451 46 R N 0.438 121.038 120.500 0.167 0.000 2.066 46 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 46 R C 2.359 178.791 176.300 0.220 0.000 1.131 46 R CA 1.748 57.974 56.100 0.210 0.000 0.955 46 R CB -0.065 30.356 30.300 0.202 0.000 0.851 46 R HN 0.249 nan 8.270 nan 0.000 0.432 47 E N -0.698 119.616 120.200 0.190 0.000 2.153 47 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 47 E C 1.675 178.328 176.600 0.089 0.000 0.988 47 E CA 1.140 57.629 56.400 0.148 0.000 0.811 47 E CB -0.163 29.620 29.700 0.139 0.000 0.746 47 E HN 0.379 nan 8.360 nan 0.000 0.466 48 Y N 1.809 122.096 120.300 -0.023 0.000 2.181 48 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 48 Y C 2.299 178.167 175.900 -0.053 0.000 1.146 48 Y CA 1.790 59.840 58.100 -0.085 0.000 1.164 48 Y CB 0.027 38.503 38.460 0.027 0.000 0.982 48 Y HN -0.172 nan 8.280 nan 0.000 0.515 49 K N -1.473 118.876 120.400 -0.085 0.000 2.021 49 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 49 K C 1.124 177.479 176.600 -0.409 0.000 1.047 49 K CA 1.615 57.684 56.287 -0.363 0.000 0.943 49 K CB -0.293 31.826 32.500 -0.634 0.000 0.725 49 K HN 0.325 nan 8.250 nan 0.000 0.439 50 Y N -0.503 119.806 120.300 0.015 0.000 2.458 50 Y HA 0.328 4.877 4.550 -0.000 0.000 0.256 50 Y C 0.775 176.676 175.900 0.002 0.000 1.159 50 Y CA -0.199 57.907 58.100 0.010 0.000 1.261 50 Y CB 1.034 39.506 38.460 0.019 0.000 1.119 50 Y HN 0.017 nan 8.280 nan 0.000 0.524 51 G N -0.073 108.778 108.800 0.085 0.000 2.453 51 G HA2 0.629 4.589 3.960 -0.000 0.000 0.323 51 G HA3 0.629 4.589 3.960 -0.000 0.000 0.323 51 G C -0.570 174.321 174.900 -0.015 0.000 1.198 51 G CA -0.515 44.612 45.100 0.045 0.000 0.959 51 G HN 0.234 nan 8.290 nan 0.000 0.482 52 A N 0.032 122.864 122.820 0.021 0.000 2.429 52 A HA 0.354 4.674 4.320 -0.000 0.000 0.242 52 A C 0.236 177.817 177.584 -0.006 0.000 1.088 52 A CA 0.057 52.121 52.037 0.044 0.000 0.784 52 A CB 0.100 19.123 19.000 0.040 0.000 1.038 52 A HN 0.820 nan 8.150 nan 0.000 0.501 53 H N 0.525 119.595 119.070 0.001 0.000 2.577 53 H HA 0.111 4.666 4.556 -0.000 0.000 0.306 53 H C 1.071 176.409 175.328 0.015 0.000 1.109 53 H CA 0.329 56.394 56.048 0.029 0.000 1.063 53 H CB 0.077 29.838 29.762 -0.001 0.000 1.535 53 H HN 0.733 nan 8.280 nan 0.000 0.532 54 N N -0.171 118.546 118.700 0.028 0.000 2.398 54 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 54 N C -0.641 174.678 175.510 -0.318 0.000 1.122 54 N CA 0.283 53.249 53.050 -0.139 0.000 0.866 54 N CB 0.396 38.742 38.487 -0.236 0.000 0.970 54 N HN 0.223 nan 8.380 nan 0.000 0.462 55 Y N -0.533 119.806 120.300 0.065 0.000 2.553 55 Y HA 0.353 4.902 4.550 -0.000 0.000 0.347 55 Y C -0.501 175.467 175.900 0.113 0.000 1.019 55 Y CA -1.136 57.002 58.100 0.063 0.000 1.032 55 Y CB 1.498 39.978 38.460 0.033 0.000 1.284 55 Y HN 0.042 nan 8.280 nan 0.000 0.466 56 H N 3.740 122.920 119.070 0.183 0.000 2.736 56 H HA 0.388 4.944 4.556 -0.000 0.000 0.271 56 H C -2.699 172.711 175.328 0.136 0.000 1.184 56 H CA -2.002 54.095 56.048 0.081 0.000 1.378 56 H CB 1.114 30.842 29.762 -0.056 0.000 1.428 56 H HN 0.480 nan 8.280 nan 0.000 0.500 57 P HA 0.078 nan 4.420 nan 0.000 0.276 57 P C -0.322 176.952 177.300 -0.043 0.000 1.252 57 P CA -0.868 62.197 63.100 -0.059 0.000 0.802 57 P CB 1.333 32.962 31.700 -0.119 0.000 1.035 58 L N 3.093 124.282 121.223 -0.058 0.000 2.462 58 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 58 L C -2.048 174.668 176.870 -0.257 0.000 1.166 58 L CA -1.537 53.156 54.840 -0.245 0.000 0.880 58 L CB -0.457 41.383 42.059 -0.365 0.000 1.142 58 L HN 0.276 nan 8.230 nan 0.000 0.473 59 P HA 0.096 nan 4.420 nan 0.000 0.262 59 P C -1.530 175.745 177.300 -0.042 0.000 1.455 59 P CA 0.238 63.076 63.100 -0.436 0.000 1.217 59 P CB -0.138 31.334 31.700 -0.380 0.000 1.625 60 V N 0.408 120.363 119.914 0.069 0.000 2.817 60 V HA 0.758 4.877 4.120 -0.000 0.000 0.303 60 V C -0.437 175.767 176.094 0.184 0.000 1.151 60 V CA -1.452 60.919 62.300 0.118 0.000 0.929 60 V CB 1.877 33.578 31.823 -0.202 0.000 1.030 60 V HN 0.286 nan 8.190 nan 0.000 0.427 61 A N 5.572 128.484 122.820 0.153 0.000 2.511 61 A HA 0.765 5.085 4.320 -0.000 0.000 0.340 61 A C -0.530 177.080 177.584 0.044 0.000 1.396 61 A CA -0.447 51.640 52.037 0.084 0.000 0.887 61 A CB 0.084 19.050 19.000 -0.057 0.000 1.145 61 A HN 0.714 nan 8.150 nan 0.000 0.497 62 L N 2.303 123.543 121.223 0.030 0.000 2.331 62 L HA 0.308 4.648 4.340 -0.000 0.000 0.278 62 L C 1.304 178.204 176.870 0.049 0.000 1.106 62 L CA 0.473 55.337 54.840 0.040 0.000 0.824 62 L CB 0.579 42.636 42.059 -0.004 0.000 1.142 62 L HN 0.941 nan 8.230 nan 0.000 0.443 63 E N 1.798 122.045 120.200 0.078 0.000 2.485 63 E HA 0.170 4.520 4.350 -0.000 0.000 0.213 63 E C 0.507 177.146 176.600 0.065 0.000 0.923 63 E CA -0.328 56.106 56.400 0.057 0.000 1.054 63 E CB 0.952 30.677 29.700 0.042 0.000 1.077 63 E HN 0.517 nan 8.360 nan 0.000 0.509 64 R N 0.004 120.578 120.500 0.123 0.000 2.698 64 R HA 0.603 4.942 4.340 -0.000 0.000 0.275 64 R C -1.525 174.927 176.300 0.254 0.000 1.001 64 R CA -0.509 55.677 56.100 0.143 0.000 0.896 64 R CB 2.299 32.641 30.300 0.070 0.000 1.218 64 R HN 0.135 nan 8.270 nan 0.000 0.462 65 G N 2.239 111.153 108.800 0.189 0.000 2.731 65 G HA2 0.506 4.465 3.960 -0.000 0.000 0.298 65 G HA3 0.506 4.465 3.960 -0.000 0.000 0.298 65 G C -1.884 173.199 174.900 0.305 0.000 1.424 65 G CA -0.413 44.759 45.100 0.120 0.000 1.029 65 G HN 0.390 nan 8.290 nan 0.000 0.518 66 K N 1.437 122.117 120.400 0.466 0.000 2.615 66 K HA 0.635 4.955 4.320 -0.000 0.000 0.249 66 K C 0.773 177.590 176.600 0.362 0.000 0.977 66 K CA 0.800 57.331 56.287 0.407 0.000 0.833 66 K CB 1.181 33.920 32.500 0.399 0.000 1.208 66 K HN 1.842 nan 8.250 nan 0.000 0.443 67 G N 3.950 112.912 108.800 0.270 0.000 2.596 67 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.304 67 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.304 67 G C 0.895 175.868 174.900 0.122 0.000 1.189 67 G CA 0.525 45.723 45.100 0.163 0.000 0.986 67 G HN 1.068 nan 8.290 nan 0.000 0.548 68 I N -1.697 118.834 120.570 -0.065 0.000 3.428 68 I HA 0.469 4.639 4.170 -0.000 0.000 0.286 68 I C 0.577 176.543 176.117 -0.251 0.000 1.287 68 I CA 0.016 61.204 61.300 -0.186 0.000 1.396 68 I CB -0.096 37.711 38.000 -0.322 0.000 1.062 68 I HN 0.225 nan 8.210 nan 0.000 0.471 69 Y N 1.581 121.864 120.300 -0.029 0.000 2.457 69 Y HA 0.760 5.310 4.550 -0.000 0.000 0.333 69 Y C -0.214 175.455 175.900 -0.386 0.000 1.119 69 Y CA -1.101 56.778 58.100 -0.368 0.000 1.143 69 Y CB 1.572 39.587 38.460 -0.741 0.000 1.230 69 Y HN -0.099 nan 8.280 nan 0.000 0.469 70 L N 1.831 122.868 121.223 -0.311 0.000 2.370 70 L HA 0.488 4.827 4.340 -0.000 0.000 0.266 70 L C -1.246 175.481 176.870 -0.237 0.000 1.002 70 L CA -0.692 54.037 54.840 -0.184 0.000 0.818 70 L CB 2.181 44.183 42.059 -0.095 0.000 1.325 70 L HN 0.529 nan 8.230 nan 0.000 0.418 71 W N 1.717 123.070 121.300 0.088 0.000 2.656 71 W HA 0.257 4.917 4.660 -0.000 0.000 0.327 71 W C -0.499 176.090 176.519 0.116 0.000 1.041 71 W CA -0.818 56.589 57.345 0.104 0.000 1.229 71 W CB 2.224 31.691 29.460 0.012 0.000 1.397 71 W HN 0.532 nan 8.180 nan 0.000 0.479 72 D N -0.440 120.191 120.400 0.385 0.000 2.433 72 D HA 0.113 4.753 4.640 -0.000 0.000 0.255 72 D C 1.159 177.561 176.300 0.171 0.000 1.226 72 D CA -0.448 53.701 54.000 0.249 0.000 1.015 72 D CB 0.237 41.208 40.800 0.285 0.000 1.091 72 D HN 0.140 nan 8.370 nan 0.000 0.527 73 V N -2.676 117.292 119.914 0.091 0.000 2.809 73 V HA -0.070 4.050 4.120 -0.000 0.000 0.256 73 V C 1.458 177.575 176.094 0.039 0.000 1.080 73 V CA 1.332 63.658 62.300 0.043 0.000 1.102 73 V CB -1.064 30.755 31.823 -0.006 0.000 0.705 73 V HN 0.400 nan 8.190 nan 0.000 0.475 74 E N 1.237 121.470 120.200 0.056 0.000 2.481 74 E HA 0.321 4.670 4.350 -0.000 0.000 0.195 74 E C 1.760 178.391 176.600 0.051 0.000 1.047 74 E CA 0.969 57.395 56.400 0.042 0.000 0.867 74 E CB 0.098 29.823 29.700 0.041 0.000 0.858 74 E HN 0.832 nan 8.360 nan 0.000 0.513 75 G N 0.677 109.533 108.800 0.094 0.000 2.179 75 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 75 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 75 G C 0.159 175.155 174.900 0.160 0.000 0.990 75 G CA -0.241 44.930 45.100 0.117 0.000 0.646 75 G HN 0.169 nan 8.290 nan 0.000 0.517 76 R N 0.680 121.225 120.500 0.075 0.000 2.491 76 R HA 0.445 4.785 4.340 -0.000 0.000 0.283 76 R C 0.400 176.518 176.300 -0.304 0.000 1.072 76 R CA 0.100 56.117 56.100 -0.138 0.000 1.048 76 R CB 0.708 30.861 30.300 -0.244 0.000 0.983 76 R HN 0.254 nan 8.270 nan 0.000 0.450 77 K N 2.698 122.783 120.400 -0.525 0.000 2.156 77 K HA 0.263 4.583 4.320 -0.000 0.000 0.271 77 K C -1.373 174.730 176.600 -0.828 0.000 0.995 77 K CA -0.391 55.420 56.287 -0.794 0.000 0.890 77 K CB 0.742 32.813 32.500 -0.715 0.000 1.073 77 K HN 0.386 nan 8.250 nan 0.000 0.454 78 Y N 2.081 122.117 120.300 -0.440 0.000 2.512 78 Y HA 0.354 4.904 4.550 -0.000 0.000 0.348 78 Y C -0.656 175.170 175.900 -0.123 0.000 0.990 78 Y CA -0.942 57.044 58.100 -0.190 0.000 1.033 78 Y CB 1.139 39.545 38.460 -0.090 0.000 1.259 78 Y HN 0.386 nan 8.280 nan 0.000 0.461 79 F N 1.765 121.859 119.950 0.240 0.000 2.467 79 F HA 0.120 4.646 4.527 -0.000 0.000 0.362 79 F C 0.524 176.496 175.800 0.287 0.000 1.090 79 F CA -0.372 57.776 58.000 0.246 0.000 1.202 79 F CB 0.427 39.581 39.000 0.257 0.000 1.113 79 F HN 0.404 nan 8.300 nan 0.000 0.541 80 D N 3.999 124.623 120.400 0.373 0.000 2.374 80 D HA 0.072 4.712 4.640 -0.000 0.000 0.240 80 D C -0.389 176.101 176.300 0.316 0.000 1.229 80 D CA 0.092 54.268 54.000 0.293 0.000 0.895 80 D CB -0.109 40.834 40.800 0.239 0.000 1.046 80 D HN 0.273 nan 8.370 nan 0.000 0.498 81 F N 3.763 123.794 119.950 0.136 0.000 2.837 81 F HA 0.218 4.744 4.527 -0.000 0.000 0.298 81 F C 0.930 176.801 175.800 0.119 0.000 1.161 81 F CA -0.323 57.762 58.000 0.142 0.000 1.353 81 F CB 0.445 39.569 39.000 0.206 0.000 0.951 81 F HN 0.361 nan 8.300 nan 0.000 0.508 82 L N -1.027 120.288 121.223 0.155 0.000 2.758 82 L HA 0.304 4.644 4.340 -0.000 0.000 0.234 82 L C 1.195 178.079 176.870 0.024 0.000 1.049 82 L CA 0.788 55.673 54.840 0.076 0.000 0.908 82 L CB -0.025 42.066 42.059 0.054 0.000 1.362 82 L HN -0.055 nan 8.230 nan 0.000 0.499 83 S N 0.541 116.255 115.700 0.023 0.000 3.641 83 S HA -0.198 4.272 4.470 -0.000 0.000 0.346 83 S C 0.585 175.166 174.600 -0.031 0.000 1.074 83 S CA 0.703 58.882 58.200 -0.035 0.000 1.026 83 S CB -2.360 60.796 63.200 -0.074 0.000 0.908 83 S HN 0.607 nan 8.310 nan 0.000 0.479 84 S N -0.096 115.611 115.700 0.011 0.000 3.614 84 S HA -0.227 4.243 4.470 -0.000 0.000 0.360 84 S C 0.591 175.188 174.600 -0.005 0.000 1.023 84 S CA 0.634 58.838 58.200 0.006 0.000 1.114 84 S CB -1.437 61.772 63.200 0.015 0.000 0.907 84 S HN 1.365 nan 8.310 nan 0.000 0.470 85 I N -2.362 118.203 120.570 -0.008 0.000 5.965 85 I HA -0.290 3.879 4.170 -0.000 0.000 0.126 85 I C 0.904 177.024 176.117 0.006 0.000 1.819 85 I CA 0.935 62.232 61.300 -0.005 0.000 2.039 85 I CB -2.995 35.004 38.000 -0.003 0.000 3.417 85 I HN 0.828 nan 8.210 nan 0.000 0.170 86 S N -1.705 113.991 115.700 -0.006 0.000 3.490 86 S HA -0.266 4.204 4.470 -0.000 0.000 0.301 86 S C 1.541 176.141 174.600 0.001 0.000 1.233 86 S CA 1.620 59.817 58.200 -0.005 0.000 0.914 86 S CB -1.180 62.028 63.200 0.014 0.000 1.047 86 S HN 1.161 nan 8.310 nan 0.000 0.602 87 A N 0.398 123.215 122.820 -0.005 0.000 2.016 87 A HA 0.308 4.628 4.320 -0.000 0.000 0.217 87 A C 1.452 179.019 177.584 -0.027 0.000 1.162 87 A CA 1.275 53.313 52.037 0.002 0.000 0.662 87 A CB -0.123 18.883 19.000 0.011 0.000 0.812 87 A HN 1.424 nan 8.150 nan 0.000 0.450 88 V N -2.326 117.536 119.914 -0.087 0.000 2.812 88 V HA 0.293 4.413 4.120 -0.000 0.000 0.344 88 V C 0.407 176.426 176.094 -0.124 0.000 1.244 88 V CA -0.453 61.755 62.300 -0.153 0.000 1.447 88 V CB -0.822 30.758 31.823 -0.405 0.000 1.534 88 V HN 0.216 nan 8.190 nan 0.000 0.590 89 N N 1.981 120.642 118.700 -0.064 0.000 2.192 89 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 89 N C 1.520 176.998 175.510 -0.054 0.000 1.013 89 N CA 1.769 54.786 53.050 -0.055 0.000 0.863 89 N CB -0.216 38.255 38.487 -0.028 0.000 0.990 89 N HN 0.716 nan 8.380 nan 0.000 0.430 90 Q N -0.296 119.478 119.800 -0.043 0.000 2.444 90 Q HA 0.342 4.682 4.340 -0.000 0.000 0.206 90 Q C 0.498 176.534 176.000 0.060 0.000 0.948 90 Q CA 0.300 56.088 55.803 -0.025 0.000 0.946 90 Q CB 0.228 28.910 28.738 -0.093 0.000 1.027 90 Q HN 0.334 nan 8.270 nan 0.000 0.513 91 G N 0.258 109.053 108.800 -0.008 0.000 2.712 91 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 91 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 91 G C -1.108 173.800 174.900 0.013 0.000 1.321 91 G CA -0.960 44.144 45.100 0.007 0.000 0.813 91 G HN 0.284 nan 8.290 nan 0.000 0.599 92 H N -0.374 118.757 119.070 0.102 0.000 2.886 92 H HA 0.213 4.769 4.556 -0.000 0.000 0.329 92 H C 1.539 176.944 175.328 0.128 0.000 1.044 92 H CA 1.180 57.297 56.048 0.115 0.000 1.456 92 H CB 0.287 30.127 29.762 0.129 0.000 1.464 92 H HN 1.272 nan 8.280 nan 0.000 0.573 93 C N 3.237 122.673 119.300 0.228 0.000 4.056 93 C HA -0.190 4.270 4.460 -0.000 0.000 0.302 93 C C 1.097 176.180 174.990 0.154 0.000 1.356 93 C CA 0.128 59.250 59.018 0.173 0.000 2.074 93 C CB -2.918 24.913 27.740 0.152 0.000 1.328 93 C HN 0.796 nan 8.230 nan 0.000 0.684 94 H N 2.580 121.699 119.070 0.082 0.000 3.046 94 H HA 0.080 4.635 4.556 -0.000 0.000 0.303 94 H C -0.791 174.572 175.328 0.059 0.000 1.002 94 H CA -0.404 55.684 56.048 0.066 0.000 1.460 94 H CB 1.151 30.944 29.762 0.051 0.000 1.493 94 H HN 0.280 nan 8.280 nan 0.000 0.559 95 P HA -0.213 nan 4.420 nan 0.000 0.216 95 P C 1.461 178.824 177.300 0.106 0.000 1.150 95 P CA 1.467 64.557 63.100 -0.016 0.000 0.843 95 P CB 0.296 31.937 31.700 -0.098 0.000 0.787 96 K N -0.149 120.407 120.400 0.259 0.000 2.057 96 K HA -0.104 4.215 4.320 -0.000 0.000 0.207 96 K C 2.150 178.852 176.600 0.170 0.000 1.049 96 K CA 1.228 57.655 56.287 0.233 0.000 0.931 96 K CB -0.407 32.263 32.500 0.284 0.000 0.714 96 K HN 0.085 nan 8.250 nan 0.000 0.440 97 I N 0.345 121.041 120.570 0.211 0.000 2.406 97 I HA -0.203 3.967 4.170 -0.000 0.000 0.249 97 I C 2.141 178.319 176.117 0.101 0.000 1.122 97 I CA 0.476 61.847 61.300 0.118 0.000 1.431 97 I CB -0.100 37.963 38.000 0.106 0.000 1.087 97 I HN -0.061 nan 8.210 nan 0.000 0.424 98 V N 1.508 121.491 119.914 0.115 0.000 2.332 98 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 98 V C 2.211 178.343 176.094 0.064 0.000 1.055 98 V CA 1.942 64.293 62.300 0.086 0.000 1.038 98 V CB -0.839 31.031 31.823 0.079 0.000 0.651 98 V HN 0.458 nan 8.190 nan 0.000 0.450 99 N N 0.531 119.268 118.700 0.062 0.000 2.166 99 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 99 N C 1.882 177.413 175.510 0.036 0.000 1.019 99 N CA 1.643 54.719 53.050 0.044 0.000 0.856 99 N CB -0.516 37.996 38.487 0.043 0.000 0.993 99 N HN 0.499 nan 8.380 nan 0.000 0.426 100 A N 0.801 123.644 122.820 0.037 0.000 1.933 100 A HA -0.081 4.238 4.320 -0.000 0.000 0.218 100 A C 2.243 179.834 177.584 0.012 0.000 1.175 100 A CA 0.897 52.945 52.037 0.018 0.000 0.628 100 A CB -0.603 18.404 19.000 0.012 0.000 0.814 100 A HN 0.226 nan 8.150 nan 0.000 0.444 101 L N -0.143 121.096 121.223 0.028 0.000 1.988 101 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 101 L C 2.282 179.173 176.870 0.034 0.000 1.071 101 L CA 2.197 57.057 54.840 0.033 0.000 0.744 101 L CB -0.508 41.590 42.059 0.064 0.000 0.893 101 L HN 0.288 nan 8.230 nan 0.000 0.433 102 K N -0.979 119.443 120.400 0.038 0.000 2.160 102 K HA -0.198 4.121 4.320 -0.000 0.000 0.206 102 K C 2.339 178.954 176.600 0.025 0.000 1.047 102 K CA 1.542 57.849 56.287 0.034 0.000 0.930 102 K CB -0.363 32.156 32.500 0.032 0.000 0.720 102 K HN 0.438 nan 8.250 nan 0.000 0.450 103 S N 0.926 116.638 115.700 0.020 0.000 2.355 103 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 103 S C 2.059 176.666 174.600 0.011 0.000 1.031 103 S CA 1.419 59.627 58.200 0.014 0.000 0.993 103 S CB -0.027 63.179 63.200 0.010 0.000 0.859 103 S HN 0.221 nan 8.310 nan 0.000 0.453 104 Q N 0.669 120.473 119.800 0.007 0.000 2.311 104 Q HA 0.098 4.438 4.340 -0.000 0.000 0.203 104 Q C 1.802 177.810 176.000 0.012 0.000 0.954 104 Q CA 1.210 57.014 55.803 0.001 0.000 0.885 104 Q CB -0.345 28.383 28.738 -0.018 0.000 0.963 104 Q HN 0.488 nan 8.270 nan 0.000 0.471 105 V N 0.864 120.792 119.914 0.024 0.000 2.515 105 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 105 V C 1.319 177.432 176.094 0.032 0.000 1.058 105 V CA 1.825 64.147 62.300 0.037 0.000 1.064 105 V CB -0.524 31.328 31.823 0.050 0.000 0.675 105 V HN 0.313 nan 8.190 nan 0.000 0.461 106 D N 0.014 120.428 120.400 0.024 0.000 2.348 106 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 106 D C 1.982 178.292 176.300 0.017 0.000 0.970 106 D CA 0.861 54.873 54.000 0.020 0.000 0.889 106 D CB 0.201 41.011 40.800 0.017 0.000 0.912 106 D HN 0.516 nan 8.370 nan 0.000 0.524 107 K N -0.511 119.899 120.400 0.016 0.000 2.218 107 K HA 0.294 4.613 4.320 -0.000 0.000 0.214 107 K C 0.613 177.223 176.600 0.017 0.000 1.033 107 K CA 0.114 56.409 56.287 0.013 0.000 0.949 107 K CB 1.391 33.897 32.500 0.010 0.000 0.993 107 K HN -0.074 nan 8.250 nan 0.000 0.464 108 L N 1.065 122.299 121.223 0.018 0.000 2.705 108 L HA 0.102 4.442 4.340 -0.000 0.000 0.260 108 L C -0.169 176.715 176.870 0.024 0.000 0.921 108 L CA -0.045 54.808 54.840 0.023 0.000 0.948 108 L CB 2.185 44.257 42.059 0.021 0.000 1.427 108 L HN 0.365 nan 8.230 nan 0.000 0.432 109 T N 1.340 115.916 114.554 0.037 0.000 2.987 109 T HA 0.298 4.647 4.350 -0.000 0.000 0.248 109 T C -0.134 174.597 174.700 0.052 0.000 0.997 109 T CA -0.032 62.101 62.100 0.055 0.000 1.013 109 T CB 0.791 69.718 68.868 0.098 0.000 1.077 109 T HN 0.269 nan 8.240 nan 0.000 0.483 110 L N 1.933 123.172 121.223 0.027 0.000 2.737 110 L HA 0.508 4.848 4.340 -0.000 0.000 0.261 110 L C 0.584 177.449 176.870 -0.009 0.000 0.949 110 L CA 0.246 55.071 54.840 -0.025 0.000 0.952 110 L CB 1.752 43.742 42.059 -0.116 0.000 1.337 110 L HN 0.243 nan 8.230 nan 0.000 0.430 111 T N -0.247 114.318 114.554 0.018 0.000 3.040 111 T HA 0.349 4.699 4.350 -0.000 0.000 0.250 111 T C 0.663 175.380 174.700 0.028 0.000 1.058 111 T CA 0.472 62.630 62.100 0.098 0.000 0.988 111 T CB -0.305 68.678 68.868 0.192 0.000 0.993 111 T HN 1.735 nan 8.240 nan 0.000 0.519 112 S N 1.330 116.983 115.700 -0.079 0.000 3.795 112 S HA -0.215 4.255 4.470 -0.000 0.000 0.682 112 S C 0.470 174.994 174.600 -0.126 0.000 1.792 112 S CA 0.013 58.131 58.200 -0.137 0.000 1.892 112 S CB -0.738 62.351 63.200 -0.185 0.000 0.343 112 S HN 0.492 nan 8.310 nan 0.000 1.341 113 R N 0.994 121.402 120.500 -0.153 0.000 2.317 113 R HA 0.320 4.660 4.340 -0.000 0.000 0.208 113 R C 2.482 178.629 176.300 -0.254 0.000 0.914 113 R CA 0.865 56.865 56.100 -0.166 0.000 1.060 113 R CB -1.214 29.014 30.300 -0.119 0.000 1.015 113 R HN 0.826 nan 8.270 nan 0.000 0.498 114 A N 0.829 123.429 122.820 -0.366 0.000 2.019 114 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 114 A C 0.354 177.590 177.584 -0.579 0.000 1.164 114 A CA 1.137 52.849 52.037 -0.541 0.000 0.644 114 A CB -0.113 18.414 19.000 -0.788 0.000 0.805 114 A HN 0.085 nan 8.150 nan 0.000 0.449 115 F N -3.565 116.347 119.950 -0.063 0.000 2.598 115 F HA 0.628 5.154 4.527 -0.000 0.000 0.327 115 F C -0.178 175.587 175.800 -0.058 0.000 1.057 115 F CA -1.962 56.031 58.000 -0.013 0.000 0.957 115 F CB 0.364 39.386 39.000 0.037 0.000 1.278 115 F HN 0.012 nan 8.300 nan 0.000 0.484 116 Y N 0.762 121.190 120.300 0.214 0.000 2.300 116 Y HA 0.325 4.875 4.550 -0.000 0.000 0.328 116 Y C 0.306 176.271 175.900 0.108 0.000 1.270 116 Y CA -0.386 57.787 58.100 0.120 0.000 1.352 116 Y CB 0.716 39.228 38.460 0.086 0.000 1.286 116 Y HN 0.635 nan 8.280 nan 0.000 0.536 117 N N -1.115 117.727 118.700 0.237 0.000 2.328 117 N HA 0.236 4.976 4.740 -0.000 0.000 0.299 117 N C -0.302 175.288 175.510 0.133 0.000 1.179 117 N CA -0.855 52.285 53.050 0.150 0.000 0.793 117 N CB 0.844 39.389 38.487 0.095 0.000 1.366 117 N HN 0.594 nan 8.380 nan 0.000 0.493 118 N N -0.275 118.476 118.700 0.085 0.000 2.396 118 N HA -0.126 4.613 4.740 -0.000 0.000 0.180 118 N C 0.438 175.987 175.510 0.064 0.000 1.028 118 N CA 0.559 53.648 53.050 0.064 0.000 0.893 118 N CB 0.081 38.591 38.487 0.038 0.000 0.967 118 N HN 0.269 nan 8.380 nan 0.000 0.440 119 V N 0.148 120.099 119.914 0.061 0.000 2.599 119 V HA -0.016 4.104 4.120 -0.000 0.000 0.245 119 V C 2.223 178.376 176.094 0.097 0.000 1.046 119 V CA 0.528 62.862 62.300 0.056 0.000 1.065 119 V CB -0.558 31.275 31.823 0.018 0.000 0.703 119 V HN 0.264 nan 8.190 nan 0.000 0.464 120 L N 1.993 123.280 121.223 0.108 0.000 2.013 120 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 120 L C 2.328 179.319 176.870 0.202 0.000 1.073 120 L CA 2.612 57.547 54.840 0.158 0.000 0.753 120 L CB -1.356 40.782 42.059 0.131 0.000 0.890 120 L HN 0.287 nan 8.230 nan 0.000 0.432 121 G N -1.416 107.480 108.800 0.159 0.000 2.442 121 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 121 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 121 G C 1.510 176.481 174.900 0.117 0.000 1.141 121 G CA 0.823 46.003 45.100 0.134 0.000 0.763 121 G HN 0.574 nan 8.290 nan 0.000 0.554 122 E N -0.717 119.554 120.200 0.120 0.000 2.047 122 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 122 E C 2.054 178.748 176.600 0.156 0.000 0.987 122 E CA 0.868 57.333 56.400 0.107 0.000 0.799 122 E CB -0.316 29.430 29.700 0.077 0.000 0.752 122 E HN 0.522 nan 8.360 nan 0.000 0.449 123 Y N 1.628 121.969 120.300 0.068 0.000 2.145 123 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 123 Y C 1.870 177.859 175.900 0.148 0.000 1.145 123 Y CA 2.191 60.357 58.100 0.109 0.000 1.148 123 Y CB -0.233 38.270 38.460 0.071 0.000 0.981 123 Y HN 0.063 nan 8.280 nan 0.000 0.507 124 E N 0.037 120.221 120.200 -0.027 0.000 2.058 124 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 124 E C 2.195 178.736 176.600 -0.099 0.000 0.997 124 E CA 1.529 57.848 56.400 -0.135 0.000 0.801 124 E CB -0.249 29.471 29.700 0.032 0.000 0.746 124 E HN 0.675 nan 8.360 nan 0.000 0.450 125 E N 0.031 120.228 120.200 -0.005 0.000 2.077 125 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 125 E C 1.978 178.578 176.600 -0.000 0.000 0.989 125 E CA 0.988 57.393 56.400 0.009 0.000 0.800 125 E CB -0.144 29.581 29.700 0.042 0.000 0.746 125 E HN 0.272 nan 8.360 nan 0.000 0.452 126 Y N 1.078 121.315 120.300 -0.105 0.000 2.089 126 Y HA -0.213 4.336 4.550 -0.000 0.000 0.282 126 Y C 2.154 177.960 175.900 -0.158 0.000 1.139 126 Y CA 2.011 60.045 58.100 -0.110 0.000 1.123 126 Y CB -0.430 37.993 38.460 -0.062 0.000 0.980 126 Y HN 0.113 nan 8.280 nan 0.000 0.493 127 I N -0.230 120.182 120.570 -0.265 0.000 2.394 127 I HA -0.284 3.885 4.170 -0.000 0.000 0.251 127 I C 2.249 178.290 176.117 -0.126 0.000 1.136 127 I CA 1.993 63.131 61.300 -0.271 0.000 1.425 127 I CB -0.368 37.419 38.000 -0.356 0.000 1.079 127 I HN 0.550 nan 8.210 nan 0.000 0.425 128 T N -1.785 112.691 114.554 -0.129 0.000 2.812 128 T HA -0.142 4.207 4.350 -0.000 0.000 0.264 128 T C 1.878 176.534 174.700 -0.073 0.000 1.042 128 T CA 0.862 62.940 62.100 -0.036 0.000 1.140 128 T CB -0.372 68.487 68.868 -0.015 0.000 0.870 128 T HN 0.303 nan 8.240 nan 0.000 0.445 129 K N 0.790 121.101 120.400 -0.148 0.000 2.148 129 K HA 0.177 4.497 4.320 -0.000 0.000 0.204 129 K C 2.326 178.740 176.600 -0.311 0.000 1.050 129 K CA 0.563 56.739 56.287 -0.184 0.000 0.942 129 K CB -0.370 32.037 32.500 -0.154 0.000 0.724 129 K HN 0.317 nan 8.250 nan 0.000 0.446 130 L N -0.024 120.914 121.223 -0.474 0.000 2.027 130 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 130 L C 1.549 177.922 176.870 -0.829 0.000 1.074 130 L CA 1.663 56.028 54.840 -0.791 0.000 0.745 130 L CB -0.044 41.331 42.059 -1.139 0.000 0.898 130 L HN 0.090 nan 8.230 nan 0.000 0.433 131 F N -0.667 119.059 119.950 -0.373 0.000 2.727 131 F HA 0.149 4.676 4.527 -0.000 0.000 0.302 131 F C 1.135 176.805 175.800 -0.217 0.000 1.097 131 F CA 0.088 57.944 58.000 -0.239 0.000 1.330 131 F CB -0.390 38.559 39.000 -0.085 0.000 1.084 131 F HN 0.223 nan 8.300 nan 0.000 0.578 132 N N 0.644 119.269 118.700 -0.125 0.000 2.726 132 N HA -0.255 4.484 4.740 -0.000 0.000 0.253 132 N C -1.333 173.919 175.510 -0.430 0.000 1.059 132 N CA -0.022 52.881 53.050 -0.245 0.000 0.701 132 N CB -0.994 37.317 38.487 -0.293 0.000 0.899 132 N HN 0.271 nan 8.380 nan 0.000 0.548 133 Y N -0.757 119.481 120.300 -0.103 0.000 2.570 133 Y HA 0.317 4.867 4.550 -0.000 0.000 0.345 133 Y C 1.425 177.282 175.900 -0.072 0.000 1.014 133 Y CA -0.660 57.349 58.100 -0.152 0.000 1.063 133 Y CB 0.911 39.286 38.460 -0.142 0.000 1.272 133 Y HN 0.119 nan 8.280 nan 0.000 0.477 134 H N 0.359 119.492 119.070 0.106 0.000 2.293 134 H HA -0.018 4.537 4.556 -0.000 0.000 0.300 134 H C -0.196 175.150 175.328 0.030 0.000 1.082 134 H CA 1.334 57.406 56.048 0.040 0.000 1.308 134 H CB 0.357 30.139 29.762 0.033 0.000 1.375 134 H HN 0.329 nan 8.280 nan 0.000 0.495 135 K N 0.059 120.554 120.400 0.157 0.000 2.480 135 K HA 0.514 4.833 4.320 -0.000 0.000 0.258 135 K C -1.678 174.921 176.600 -0.001 0.000 0.990 135 K CA -0.785 55.542 56.287 0.066 0.000 0.857 135 K CB 3.681 36.218 32.500 0.063 0.000 1.384 135 K HN -0.125 nan 8.250 nan 0.000 0.446 136 V N 2.299 122.200 119.914 -0.022 0.000 2.789 136 V HA 0.481 4.601 4.120 -0.000 0.000 0.311 136 V C -1.860 174.222 176.094 -0.020 0.000 1.073 136 V CA -0.942 61.325 62.300 -0.054 0.000 0.921 136 V CB 1.857 33.634 31.823 -0.077 0.000 1.009 136 V HN 0.532 nan 8.190 nan 0.000 0.426 137 L N 9.451 130.649 121.223 -0.041 0.000 2.298 137 L HA 0.781 5.121 4.340 -0.000 0.000 0.284 137 L C -2.639 174.236 176.870 0.008 0.000 1.013 137 L CA -2.443 52.379 54.840 -0.030 0.000 0.824 137 L CB 1.501 43.502 42.059 -0.097 0.000 1.221 137 L HN 0.506 nan 8.230 nan 0.000 0.418 138 P HA 0.379 nan 4.420 nan 0.000 0.293 138 P C -0.961 176.387 177.300 0.080 0.000 1.300 138 P CA -0.382 62.781 63.100 0.106 0.000 0.792 138 P CB 1.564 33.351 31.700 0.144 0.000 0.925 139 M N 2.467 122.117 119.600 0.084 0.000 2.777 139 M HA 0.341 4.821 4.480 -0.000 0.000 0.288 139 M C 1.194 177.559 176.300 0.109 0.000 1.181 139 M CA -0.788 54.572 55.300 0.100 0.000 0.758 139 M CB 1.040 33.697 32.600 0.095 0.000 1.757 139 M HN 0.203 nan 8.290 nan 0.000 0.453 140 N N -0.009 118.758 118.700 0.112 0.000 2.513 140 N HA 0.059 4.799 4.740 -0.000 0.000 0.196 140 N C 0.456 176.015 175.510 0.082 0.000 1.041 140 N CA 0.770 53.886 53.050 0.110 0.000 0.916 140 N CB 0.175 38.719 38.487 0.095 0.000 1.172 140 N HN 0.777 nan 8.380 nan 0.000 0.444 141 T N -2.160 112.435 114.554 0.068 0.000 2.912 141 T HA 0.505 4.855 4.350 -0.000 0.000 0.280 141 T C 1.390 176.138 174.700 0.081 0.000 0.989 141 T CA -0.454 61.684 62.100 0.062 0.000 0.995 141 T CB 1.779 70.673 68.868 0.043 0.000 1.077 141 T HN 0.125 nan 8.240 nan 0.000 0.531 142 G N -0.238 108.615 108.800 0.088 0.000 2.418 142 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 142 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 142 G C 1.490 176.476 174.900 0.144 0.000 1.158 142 G CA 0.769 45.934 45.100 0.108 0.000 0.771 142 G HN 0.688 nan 8.290 nan 0.000 0.545 143 V N 0.526 120.515 119.914 0.125 0.000 2.490 143 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 143 V C 2.610 178.833 176.094 0.215 0.000 1.061 143 V CA 2.611 65.004 62.300 0.154 0.000 1.064 143 V CB -0.303 31.503 31.823 -0.027 0.000 0.670 143 V HN 0.549 nan 8.190 nan 0.000 0.461 144 E N -0.015 120.272 120.200 0.146 0.000 2.110 144 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 144 E C 2.302 178.995 176.600 0.154 0.000 0.988 144 E CA 1.245 57.737 56.400 0.154 0.000 0.804 144 E CB -0.351 29.423 29.700 0.122 0.000 0.745 144 E HN 0.705 nan 8.360 nan 0.000 0.458 145 A N 1.133 124.021 122.820 0.115 0.000 1.902 145 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 145 A C 2.403 180.009 177.584 0.036 0.000 1.181 145 A CA 1.776 53.844 52.037 0.052 0.000 0.623 145 A CB -1.075 17.939 19.000 0.022 0.000 0.818 145 A HN 0.368 nan 8.150 nan 0.000 0.443 146 G N -0.655 108.216 108.800 0.119 0.000 2.402 146 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 146 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 146 G C 1.416 176.336 174.900 0.034 0.000 1.162 146 G CA 0.859 45.953 45.100 -0.010 0.000 0.777 146 G HN 0.504 nan 8.290 nan 0.000 0.539 147 E N 0.418 120.839 120.200 0.369 0.000 2.085 147 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 147 E C 2.759 179.499 176.600 0.234 0.000 0.994 147 E CA 1.556 58.172 56.400 0.360 0.000 0.801 147 E CB -0.570 29.326 29.700 0.327 0.000 0.743 147 E HN 0.336 nan 8.360 nan 0.000 0.453 148 T N 1.214 115.878 114.554 0.183 0.000 2.746 148 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 148 T C 1.961 176.655 174.700 -0.009 0.000 1.039 148 T CA 1.428 63.578 62.100 0.085 0.000 1.142 148 T CB -0.190 68.626 68.868 -0.087 0.000 0.866 148 T HN 0.272 nan 8.240 nan 0.000 0.444 149 A N 0.414 123.194 122.820 -0.066 0.000 1.933 149 A HA -0.100 4.219 4.320 -0.000 0.000 0.218 149 A C 2.677 180.199 177.584 -0.104 0.000 1.175 149 A CA 1.336 53.291 52.037 -0.137 0.000 0.628 149 A CB -1.228 17.636 19.000 -0.227 0.000 0.814 149 A HN 0.630 nan 8.150 nan 0.000 0.444 150 C N -0.646 118.621 119.300 -0.054 0.000 2.453 150 C HA -0.053 4.406 4.460 -0.000 0.000 0.277 150 C C 2.705 177.766 174.990 0.118 0.000 1.262 150 C CA 1.257 60.299 59.018 0.040 0.000 1.718 150 C CB -0.993 26.853 27.740 0.178 0.000 2.031 150 C HN 0.620 nan 8.230 nan 0.000 0.480 151 K N 0.224 120.715 120.400 0.153 0.000 2.057 151 K HA -0.127 4.192 4.320 -0.000 0.000 0.207 151 K C 1.894 178.583 176.600 0.148 0.000 1.049 151 K CA 1.002 57.401 56.287 0.187 0.000 0.931 151 K CB -0.331 32.324 32.500 0.259 0.000 0.714 151 K HN 0.225 nan 8.250 nan 0.000 0.440 152 L N 1.145 122.417 121.223 0.081 0.000 1.989 152 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 152 L C 2.401 179.323 176.870 0.088 0.000 1.071 152 L CA 1.969 56.842 54.840 0.054 0.000 0.749 152 L CB -1.297 40.738 42.059 -0.039 0.000 0.890 152 L HN 0.174 nan 8.230 nan 0.000 0.431 153 A N -0.957 121.881 122.820 0.031 0.000 1.902 153 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 153 A C 2.445 180.107 177.584 0.130 0.000 1.181 153 A CA 1.707 53.771 52.037 0.044 0.000 0.623 153 A CB -0.444 18.527 19.000 -0.049 0.000 0.818 153 A HN 0.403 nan 8.150 nan 0.000 0.443 154 R N -0.831 119.718 120.500 0.081 0.000 2.062 154 R HA -0.123 4.216 4.340 -0.000 0.000 0.231 154 R C 2.357 178.627 176.300 -0.051 0.000 1.136 154 R CA 1.689 57.770 56.100 -0.033 0.000 0.948 154 R CB -0.261 30.118 30.300 0.132 0.000 0.845 154 R HN 0.416 nan 8.270 nan 0.000 0.430 155 K N 0.178 120.683 120.400 0.175 0.000 2.032 155 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 155 K C 1.670 178.388 176.600 0.196 0.000 1.048 155 K CA 1.610 58.044 56.287 0.245 0.000 0.927 155 K CB -0.476 32.159 32.500 0.224 0.000 0.712 155 K HN 0.260 nan 8.250 nan 0.000 0.441 156 W N 0.552 121.859 121.300 0.011 0.000 2.335 156 W HA -0.121 4.538 4.660 -0.000 0.000 0.311 156 W C 1.856 178.354 176.519 -0.034 0.000 1.213 156 W CA 2.416 59.760 57.345 -0.003 0.000 1.274 156 W CB -0.834 28.616 29.460 -0.016 0.000 1.148 156 W HN 0.158 nan 8.180 nan 0.000 0.498 157 G N -0.711 108.123 108.800 0.058 0.000 2.442 157 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 157 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 157 G C 1.096 175.800 174.900 -0.326 0.000 1.141 157 G CA 1.436 46.392 45.100 -0.240 0.000 0.763 157 G HN 0.379 nan 8.290 nan 0.000 0.554 158 Y N 1.080 121.349 120.300 -0.052 0.000 2.201 158 Y HA 0.002 4.552 4.550 -0.000 0.000 0.292 158 Y C 3.319 179.141 175.900 -0.130 0.000 1.119 158 Y CA 1.411 59.465 58.100 -0.076 0.000 1.127 158 Y CB -1.081 37.364 38.460 -0.024 0.000 1.019 158 Y HN 0.263 nan 8.280 nan 0.000 0.514 159 T N -3.166 111.412 114.554 0.041 0.000 3.023 159 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 159 T C 1.541 176.156 174.700 -0.142 0.000 1.093 159 T CA 1.298 63.384 62.100 -0.023 0.000 1.129 159 T CB -0.668 68.217 68.868 0.029 0.000 0.899 159 T HN 0.089 nan 8.240 nan 0.000 0.491 160 V N 0.299 120.007 119.914 -0.343 0.000 2.950 160 V HA 0.303 4.423 4.120 -0.000 0.000 0.231 160 V C 2.520 178.282 176.094 -0.553 0.000 1.205 160 V CA 0.504 62.516 62.300 -0.480 0.000 1.239 160 V CB -0.132 31.242 31.823 -0.747 0.000 1.050 160 V HN 0.275 nan 8.190 nan 0.000 0.498 161 K N 0.567 120.449 120.400 -0.864 0.000 2.147 161 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 161 K C 1.352 177.783 176.600 -0.282 0.000 1.049 161 K CA 1.489 57.408 56.287 -0.613 0.000 0.936 161 K CB -0.079 32.001 32.500 -0.700 0.000 0.722 161 K HN 0.621 nan 8.250 nan 0.000 0.446 162 G N 0.249 108.918 108.800 -0.218 0.000 2.148 162 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.203 162 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.203 162 G C 0.035 174.917 174.900 -0.031 0.000 0.993 162 G CA -0.003 45.038 45.100 -0.098 0.000 0.661 162 G HN 0.221 nan 8.290 nan 0.000 0.518 163 I N 1.238 121.802 120.570 -0.008 0.000 2.752 163 I HA 0.126 4.295 4.170 -0.000 0.000 0.287 163 I C 1.178 177.406 176.117 0.185 0.000 1.188 163 I CA 0.107 61.456 61.300 0.081 0.000 1.427 163 I CB 0.838 38.871 38.000 0.055 0.000 1.365 163 I HN 0.357 nan 8.210 nan 0.000 0.585 164 Q N 5.881 125.745 119.800 0.107 0.000 2.364 164 Q HA 0.119 4.458 4.340 -0.000 0.000 0.267 164 Q C -0.734 175.248 176.000 -0.030 0.000 0.999 164 Q CA -0.283 55.530 55.803 0.016 0.000 0.886 164 Q CB 0.714 29.447 28.738 -0.008 0.000 1.243 164 Q HN 0.417 nan 8.270 nan 0.000 0.415 165 K N 3.141 123.312 120.400 -0.380 0.000 2.339 165 K HA 0.109 4.428 4.320 -0.000 0.000 0.286 165 K C -1.307 175.004 176.600 -0.481 0.000 1.050 165 K CA 0.077 55.804 56.287 -0.934 0.000 0.956 165 K CB 0.610 32.169 32.500 -1.569 0.000 0.990 165 K HN 0.485 nan 8.250 nan 0.000 0.475 166 Y N 2.326 122.574 120.300 -0.087 0.000 2.837 166 Y HA 0.181 4.730 4.550 -0.001 0.000 0.356 166 Y C 0.296 176.314 175.900 0.198 0.000 1.035 166 Y CA -0.479 57.605 58.100 -0.028 0.000 1.165 166 Y CB 0.817 39.259 38.460 -0.030 0.000 1.147 166 Y HN 0.475 nan 8.280 nan 0.000 0.628 167 K N 0.847 121.470 120.400 0.372 0.000 2.397 167 K HA 0.400 4.720 4.320 -0.000 0.000 0.202 167 K C 0.633 177.385 176.600 0.253 0.000 1.022 167 K CA -0.219 56.224 56.287 0.260 0.000 1.141 167 K CB 0.554 33.152 32.500 0.163 0.000 0.857 167 K HN 0.444 nan 8.250 nan 0.000 0.514 168 A N 2.005 125.020 122.820 0.325 0.000 2.440 168 A HA 0.154 4.473 4.320 -0.000 0.000 0.251 168 A C -0.151 177.527 177.584 0.158 0.000 1.089 168 A CA 0.100 52.202 52.037 0.107 0.000 0.779 168 A CB 0.308 19.176 19.000 -0.219 0.000 1.022 168 A HN 0.069 nan 8.150 nan 0.000 0.492 169 K N 1.728 122.205 120.400 0.129 0.000 2.208 169 K HA 0.682 5.002 4.320 -0.000 0.000 0.247 169 K C -1.210 175.476 176.600 0.143 0.000 0.953 169 K CA -0.438 55.954 56.287 0.175 0.000 0.837 169 K CB 2.124 34.711 32.500 0.144 0.000 1.131 169 K HN 0.631 nan 8.250 nan 0.000 0.431 170 I N 1.804 122.489 120.570 0.193 0.000 2.466 170 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 170 I C -0.439 175.605 176.117 -0.122 0.000 1.026 170 I CA -1.199 60.070 61.300 -0.052 0.000 1.078 170 I CB 2.087 39.973 38.000 -0.190 0.000 1.249 170 I HN 0.145 nan 8.210 nan 0.000 0.429 171 V N 6.361 126.173 119.914 -0.170 0.000 2.567 171 V HA 0.428 4.548 4.120 -0.000 0.000 0.289 171 V C -0.426 175.543 176.094 -0.209 0.000 1.049 171 V CA -0.211 62.099 62.300 0.016 0.000 0.969 171 V CB 1.164 33.074 31.823 0.146 0.000 0.995 171 V HN 0.381 nan 8.190 nan 0.000 0.471 172 F N 1.381 121.435 119.950 0.175 0.000 2.593 172 F HA 0.777 5.304 4.527 -0.001 0.000 0.320 172 F C 0.405 176.352 175.800 0.246 0.000 1.060 172 F CA -0.837 57.219 58.000 0.094 0.000 0.940 172 F CB 1.727 40.722 39.000 -0.009 0.000 1.268 172 F HN 0.538 nan 8.300 nan 0.000 0.475 173 A N 1.190 124.257 122.820 0.413 0.000 2.309 173 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 173 A C -0.185 177.557 177.584 0.263 0.000 1.165 173 A CA -0.452 51.827 52.037 0.404 0.000 0.821 173 A CB 0.186 19.499 19.000 0.522 0.000 1.102 173 A HN 1.001 nan 8.150 nan 0.000 0.500 174 A N 1.301 124.255 122.820 0.225 0.000 2.540 174 A HA 0.473 4.793 4.320 -0.000 0.000 0.239 174 A C 1.538 179.181 177.584 0.100 0.000 1.061 174 A CA 0.815 52.941 52.037 0.147 0.000 0.758 174 A CB -0.605 18.472 19.000 0.128 0.000 0.991 174 A HN 2.741 nan 8.150 nan 0.000 0.502 175 G N 1.749 110.597 108.800 0.079 0.000 2.176 175 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 175 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 175 G C 0.092 175.016 174.900 0.040 0.000 0.979 175 G CA 0.499 45.627 45.100 0.047 0.000 0.641 175 G HN 1.750 nan 8.290 nan 0.000 0.530 176 N N -0.784 117.964 118.700 0.081 0.000 2.453 176 N HA 0.518 5.258 4.740 -0.000 0.000 0.253 176 N C -0.518 175.134 175.510 0.235 0.000 1.252 176 N CA -0.203 52.927 53.050 0.134 0.000 0.917 176 N CB 0.625 39.233 38.487 0.201 0.000 1.117 176 N HN 0.451 nan 8.380 nan 0.000 0.442 177 F N 1.669 121.681 119.950 0.103 0.000 2.653 177 F HA 0.355 4.882 4.527 -0.000 0.000 0.327 177 F C -1.177 174.738 175.800 0.193 0.000 1.195 177 F CA -0.845 57.206 58.000 0.085 0.000 0.993 177 F CB 1.093 40.111 39.000 0.029 0.000 1.259 177 F HN 0.760 nan 8.300 nan 0.000 0.478 178 W N 5.449 126.455 121.300 -0.491 0.000 1.887 178 W HA 0.690 5.350 4.660 -0.001 0.000 0.324 178 W C -0.091 176.156 176.519 -0.453 0.000 0.892 178 W CA -0.682 56.475 57.345 -0.314 0.000 2.330 178 W CB 0.043 29.420 29.460 -0.138 0.000 1.197 178 W HN 0.961 nan 8.180 nan 0.000 0.547 179 G N 1.882 109.998 108.800 -1.141 0.000 2.318 179 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.367 179 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.367 179 G C -0.056 174.356 174.900 -0.812 0.000 1.260 179 G CA -0.597 44.055 45.100 -0.747 0.000 1.055 179 G HN 0.025 nan 8.290 nan 0.000 0.484 180 R N 0.174 120.401 120.500 -0.455 0.000 2.566 180 R HA 0.245 4.585 4.340 -0.000 0.000 0.388 180 R C 1.186 177.289 176.300 -0.329 0.000 0.989 180 R CA 0.759 56.652 56.100 -0.345 0.000 1.164 180 R CB 0.202 30.389 30.300 -0.188 0.000 1.459 180 R HN 0.991 nan 8.270 nan 0.000 0.553 181 T N -1.325 113.022 114.554 -0.346 0.000 2.802 181 T HA 0.090 4.440 4.350 -0.000 0.000 0.305 181 T C 1.624 176.183 174.700 -0.235 0.000 1.053 181 T CA -0.588 61.362 62.100 -0.250 0.000 1.058 181 T CB 1.053 69.810 68.868 -0.185 0.000 0.988 181 T HN -0.217 nan 8.240 nan 0.000 0.539 182 L N 1.448 122.587 121.223 -0.140 0.000 2.043 182 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 182 L C 2.967 179.833 176.870 -0.006 0.000 1.075 182 L CA 1.773 56.578 54.840 -0.058 0.000 0.752 182 L CB -1.779 40.258 42.059 -0.038 0.000 0.891 182 L HN 0.882 nan 8.230 nan 0.000 0.432 183 S N -0.717 114.983 115.700 -0.000 0.000 2.368 183 S HA -0.136 4.333 4.470 -0.000 0.000 0.224 183 S C 2.130 176.760 174.600 0.050 0.000 1.029 183 S CA 1.006 59.308 58.200 0.170 0.000 0.988 183 S CB -0.410 62.997 63.200 0.345 0.000 0.838 183 S HN 0.531 nan 8.310 nan 0.000 0.462 184 A N 2.281 124.767 122.820 -0.557 0.000 1.902 184 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 184 A C 2.146 179.287 177.584 -0.737 0.000 1.181 184 A CA 1.559 52.770 52.037 -1.377 0.000 0.623 184 A CB -0.875 17.087 19.000 -1.730 0.000 0.818 184 A HN 0.672 nan 8.150 nan 0.000 0.443 185 I N -3.414 116.920 120.570 -0.392 0.000 3.001 185 I HA -0.024 4.146 4.170 -0.000 0.000 0.268 185 I C 1.755 177.821 176.117 -0.084 0.000 1.267 185 I CA 1.439 62.641 61.300 -0.163 0.000 1.472 185 I CB -0.249 37.755 38.000 0.006 0.000 1.089 185 I HN 0.059 nan 8.210 nan 0.000 0.468 186 S N 1.350 117.038 115.700 -0.019 0.000 2.453 186 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 186 S C 1.944 176.493 174.600 -0.085 0.000 1.005 186 S CA 1.467 59.662 58.200 -0.009 0.000 0.949 186 S CB -0.208 63.107 63.200 0.192 0.000 0.774 186 S HN 0.802 nan 8.310 nan 0.000 0.510 187 S N 0.097 115.714 115.700 -0.138 0.000 2.540 187 S HA 0.254 4.724 4.470 -0.000 0.000 0.218 187 S C 0.558 175.024 174.600 -0.224 0.000 0.977 187 S CA -0.443 57.562 58.200 -0.325 0.000 0.918 187 S CB 0.133 62.645 63.200 -1.145 0.000 0.806 187 S HN 0.190 nan 8.310 nan 0.000 0.496 188 S N 1.854 117.445 115.700 -0.183 0.000 2.580 188 S HA 0.373 4.842 4.470 -0.000 0.000 0.274 188 S C 1.109 175.689 174.600 -0.033 0.000 1.329 188 S CA 0.182 58.354 58.200 -0.046 0.000 1.036 188 S CB 0.938 64.167 63.200 0.049 0.000 0.919 188 S HN 0.569 nan 8.310 nan 0.000 0.515 189 T N 0.103 114.703 114.554 0.077 0.000 3.092 189 T HA 0.212 4.562 4.350 -0.000 0.000 0.258 189 T C -0.076 174.779 174.700 0.259 0.000 1.031 189 T CA -0.389 61.784 62.100 0.121 0.000 0.925 189 T CB -0.102 68.818 68.868 0.086 0.000 1.036 189 T HN 0.490 nan 8.240 nan 0.000 0.544 190 D N 2.343 122.909 120.400 0.277 0.000 2.347 190 D HA 0.325 4.964 4.640 -0.000 0.000 0.235 190 D C -1.746 174.597 176.300 0.071 0.000 1.149 190 D CA -2.622 51.493 54.000 0.191 0.000 0.850 190 D CB 1.981 42.874 40.800 0.156 0.000 1.061 190 D HN -0.047 nan 8.370 nan 0.000 0.487 191 P HA -0.127 nan 4.420 nan 0.000 0.217 191 P C 1.134 178.165 177.300 -0.449 0.000 1.148 191 P CA 1.227 63.937 63.100 -0.650 0.000 0.828 191 P CB 0.240 31.750 31.700 -0.317 0.000 0.783 192 T N -1.546 112.904 114.554 -0.174 0.000 2.803 192 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 192 T C 1.992 176.705 174.700 0.022 0.000 1.052 192 T CA 1.645 63.699 62.100 -0.078 0.000 1.136 192 T CB -0.773 68.075 68.868 -0.034 0.000 0.864 192 T HN 0.118 nan 8.240 nan 0.000 0.467 193 S N 0.466 116.201 115.700 0.058 0.000 2.371 193 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 193 S C 1.786 176.580 174.600 0.323 0.000 1.029 193 S CA 1.018 59.323 58.200 0.176 0.000 0.978 193 S CB -0.168 63.139 63.200 0.179 0.000 0.833 193 S HN 0.867 nan 8.310 nan 0.000 0.466 194 Y N 0.120 120.551 120.300 0.219 0.000 2.498 194 Y HA 0.476 5.026 4.550 -0.000 0.000 0.259 194 Y C 0.178 176.290 175.900 0.354 0.000 1.086 194 Y CA -0.761 57.525 58.100 0.310 0.000 1.287 194 Y CB -0.509 37.910 38.460 -0.069 0.000 1.146 194 Y HN -0.074 nan 8.280 nan 0.000 0.523 195 D N 1.905 122.149 120.400 -0.261 0.000 2.434 195 D HA 0.270 4.909 4.640 -0.000 0.000 0.252 195 D C 1.343 177.423 176.300 -0.366 0.000 1.185 195 D CA 1.814 55.669 54.000 -0.242 0.000 0.886 195 D CB 0.786 41.363 40.800 -0.371 0.000 1.148 195 D HN 0.738 nan 8.370 nan 0.000 0.483 196 G N 3.211 111.870 108.800 -0.234 0.000 2.159 196 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 196 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 196 G C 0.557 175.191 174.900 -0.444 0.000 0.977 196 G CA 0.189 45.046 45.100 -0.405 0.000 0.652 196 G HN 0.456 nan 8.290 nan 0.000 0.531 197 F N 1.401 121.379 119.950 0.047 0.000 2.683 197 F HA 0.492 5.018 4.527 -0.001 0.000 0.306 197 F C 1.729 177.378 175.800 -0.251 0.000 1.102 197 F CA -0.628 57.361 58.000 -0.019 0.000 1.244 197 F CB 0.299 39.352 39.000 0.089 0.000 1.029 197 F HN 0.322 nan 8.300 nan 0.000 0.545 198 G N 1.012 109.559 108.800 -0.421 0.000 2.563 198 G HA2 0.455 4.415 3.960 -0.000 0.000 0.283 198 G HA3 0.455 4.415 3.960 -0.000 0.000 0.283 198 G C -1.875 172.724 174.900 -0.501 0.000 1.309 198 G CA -0.781 43.639 45.100 -1.133 0.000 1.022 198 G HN -0.050 nan 8.290 nan 0.000 0.501 199 P HA 0.412 nan 4.420 nan 0.000 0.274 199 P C -1.194 175.737 177.300 -0.616 0.000 1.256 199 P CA -0.221 62.558 63.100 -0.535 0.000 0.795 199 P CB 0.691 32.265 31.700 -0.211 0.000 1.038 200 F N -1.349 118.591 119.950 -0.017 0.000 2.557 200 F HA 0.441 4.967 4.527 -0.000 0.000 0.336 200 F C 0.839 176.579 175.800 -0.101 0.000 1.058 200 F CA -1.361 56.613 58.000 -0.043 0.000 0.988 200 F CB 0.593 39.570 39.000 -0.039 0.000 1.275 200 F HN 0.122 nan 8.300 nan 0.000 0.488 201 M N 5.149 124.778 119.600 0.049 0.000 2.227 201 M HA 0.276 4.756 4.480 -0.000 0.000 0.349 201 M C -2.441 173.684 176.300 -0.291 0.000 1.443 201 M CA -1.993 53.170 55.300 -0.227 0.000 1.110 201 M CB -0.138 32.167 32.600 -0.492 0.000 1.773 201 M HN 0.199 nan 8.290 nan 0.000 0.463 202 P HA 0.386 nan 4.420 nan 0.000 0.276 202 P C 0.328 177.550 177.300 -0.131 0.000 1.261 202 P CA 0.320 63.359 63.100 -0.102 0.000 0.800 202 P CB 0.676 32.358 31.700 -0.029 0.000 1.066 203 G N -0.847 107.984 108.800 0.052 0.000 2.159 203 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.256 203 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.256 203 G C -0.373 174.811 174.900 0.473 0.000 0.977 203 G CA -0.376 44.840 45.100 0.194 0.000 0.652 203 G HN 0.370 nan 8.290 nan 0.000 0.531 204 F N 1.934 122.007 119.950 0.206 0.000 2.361 204 F HA 0.520 5.047 4.527 -0.000 0.000 0.364 204 F C 0.016 175.958 175.800 0.237 0.000 1.117 204 F CA -2.002 56.184 58.000 0.311 0.000 1.071 204 F CB 1.394 40.528 39.000 0.224 0.000 1.188 204 F HN -0.082 nan 8.300 nan 0.000 0.464 205 D N 3.671 124.333 120.400 0.437 0.000 2.228 205 D HA 0.551 5.191 4.640 -0.000 0.000 0.247 205 D C -0.141 176.339 176.300 0.300 0.000 0.995 205 D CA -0.131 54.034 54.000 0.276 0.000 0.903 205 D CB 2.547 43.457 40.800 0.183 0.000 1.205 205 D HN 0.273 nan 8.370 nan 0.000 0.459 206 I N 1.996 122.687 120.570 0.203 0.000 2.436 206 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 206 I C 0.002 176.209 176.117 0.150 0.000 1.010 206 I CA -0.854 60.567 61.300 0.200 0.000 1.098 206 I CB 1.532 39.611 38.000 0.132 0.000 1.266 206 I HN 0.234 nan 8.210 nan 0.000 0.434 207 I N 3.692 124.368 120.570 0.177 0.000 2.957 207 I HA 0.728 4.897 4.170 -0.000 0.000 0.310 207 I C -2.749 173.465 176.117 0.161 0.000 1.063 207 I CA -2.820 58.556 61.300 0.126 0.000 1.033 207 I CB 1.856 39.898 38.000 0.070 0.000 1.230 207 I HN 0.179 nan 8.210 nan 0.000 0.447 208 P HA 0.041 nan 4.420 nan 0.000 0.268 208 P C -1.188 176.231 177.300 0.198 0.000 1.205 208 P CA 0.315 63.496 63.100 0.135 0.000 0.771 208 P CB 0.149 31.893 31.700 0.073 0.000 0.858 209 Y N 3.211 123.551 120.300 0.066 0.000 2.426 209 Y HA 0.049 4.598 4.550 -0.000 0.000 0.344 209 Y C 1.331 177.143 175.900 -0.147 0.000 1.256 209 Y CA 0.312 58.430 58.100 0.029 0.000 1.451 209 Y CB -0.060 38.409 38.460 0.015 0.000 1.342 209 Y HN 0.512 nan 8.280 nan 0.000 0.600 210 N N 2.701 120.711 118.700 -1.150 0.000 2.727 210 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 210 N C -1.946 173.268 175.510 -0.493 0.000 1.048 210 N CA 1.250 53.495 53.050 -1.343 0.000 0.714 210 N CB -1.222 36.729 38.487 -0.893 0.000 0.959 210 N HN 0.634 nan 8.380 nan 0.000 0.544 211 D N 0.304 120.618 120.400 -0.143 0.000 2.358 211 D HA 0.203 4.842 4.640 -0.000 0.000 0.253 211 D C 0.791 177.150 176.300 0.098 0.000 1.288 211 D CA -0.584 53.421 54.000 0.008 0.000 0.950 211 D CB 0.536 41.337 40.800 0.001 0.000 1.197 211 D HN 0.014 nan 8.370 nan 0.000 0.550 212 L N 4.714 125.995 121.223 0.096 0.000 2.044 212 L HA 0.109 4.449 4.340 -0.000 0.000 0.205 212 L C -0.739 176.110 176.870 -0.035 0.000 1.075 212 L CA 1.252 56.107 54.840 0.024 0.000 0.747 212 L CB -1.624 40.449 42.059 0.023 0.000 0.903 212 L HN 0.361 nan 8.230 nan 0.000 0.435 213 P HA -0.147 nan 4.420 nan 0.000 0.215 213 P C 1.576 178.847 177.300 -0.049 0.000 1.153 213 P CA 1.875 64.956 63.100 -0.032 0.000 0.853 213 P CB -0.019 31.670 31.700 -0.019 0.000 0.788 214 A N -0.831 121.963 122.820 -0.043 0.000 1.930 214 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 214 A C 2.248 179.767 177.584 -0.107 0.000 1.175 214 A CA 1.178 53.185 52.037 -0.051 0.000 0.627 214 A CB -1.596 17.392 19.000 -0.020 0.000 0.815 214 A HN 0.144 nan 8.150 nan 0.000 0.443 215 L N -0.714 120.411 121.223 -0.162 0.000 2.005 215 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 215 L C 2.646 179.368 176.870 -0.247 0.000 1.072 215 L CA 2.127 56.781 54.840 -0.310 0.000 0.744 215 L CB -0.347 41.443 42.059 -0.449 0.000 0.895 215 L HN 0.638 nan 8.230 nan 0.000 0.433 216 E N -0.181 119.918 120.200 -0.170 0.000 2.160 216 E HA -0.322 4.028 4.350 -0.000 0.000 0.195 216 E C 2.271 178.775 176.600 -0.161 0.000 0.991 216 E CA 1.310 57.630 56.400 -0.133 0.000 0.810 216 E CB 0.016 29.683 29.700 -0.055 0.000 0.742 216 E HN 0.333 nan 8.360 nan 0.000 0.466 217 R N -0.171 120.255 120.500 -0.123 0.000 2.066 217 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 217 R C 2.266 178.492 176.300 -0.124 0.000 1.131 217 R CA 1.284 57.322 56.100 -0.103 0.000 0.955 217 R CB -0.268 29.992 30.300 -0.065 0.000 0.851 217 R HN 0.194 nan 8.270 nan 0.000 0.432 218 A N 0.843 123.584 122.820 -0.133 0.000 1.933 218 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 218 A C 1.994 179.486 177.584 -0.154 0.000 1.175 218 A CA 1.038 53.003 52.037 -0.120 0.000 0.628 218 A CB -0.417 18.512 19.000 -0.119 0.000 0.814 218 A HN 0.345 nan 8.150 nan 0.000 0.444 219 L N -0.141 120.936 121.223 -0.243 0.000 2.610 219 L HA -0.078 4.262 4.340 -0.000 0.000 0.232 219 L C 2.126 178.751 176.870 -0.407 0.000 1.149 219 L CA 0.113 54.768 54.840 -0.309 0.000 0.872 219 L CB -0.412 41.421 42.059 -0.376 0.000 0.992 219 L HN 0.395 nan 8.230 nan 0.000 0.447 220 Q N -0.022 119.590 119.800 -0.314 0.000 2.167 220 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 220 Q C 0.651 176.586 176.000 -0.109 0.000 0.970 220 Q CA 0.852 56.525 55.803 -0.216 0.000 0.855 220 Q CB -0.399 28.259 28.738 -0.132 0.000 0.911 220 Q HN 0.356 nan 8.270 nan 0.000 0.438 221 D N 2.019 122.370 120.400 -0.082 0.000 2.363 221 D HA -0.008 4.632 4.640 -0.000 0.000 0.263 221 D C -1.587 174.704 176.300 -0.015 0.000 1.258 221 D CA -1.702 52.280 54.000 -0.030 0.000 0.907 221 D CB 1.029 41.822 40.800 -0.012 0.000 1.107 221 D HN 0.000 nan 8.370 nan 0.000 0.495 222 P HA -0.045 nan 4.420 nan 0.000 0.237 222 P C 0.409 177.728 177.300 0.033 0.000 1.178 222 P CA 0.270 63.385 63.100 0.024 0.000 0.766 222 P CB 0.424 32.139 31.700 0.025 0.000 0.876 223 N N -0.258 118.464 118.700 0.036 0.000 2.467 223 N HA 0.006 4.746 4.740 -0.000 0.000 0.184 223 N C 0.269 175.811 175.510 0.055 0.000 1.106 223 N CA 0.212 53.292 53.050 0.050 0.000 0.892 223 N CB -0.214 38.313 38.487 0.067 0.000 0.969 223 N HN 0.056 nan 8.380 nan 0.000 0.454 224 V N 1.554 121.497 119.914 0.049 0.000 2.479 224 V HA 0.128 4.247 4.120 -0.000 0.000 0.281 224 V C 1.298 177.442 176.094 0.085 0.000 1.031 224 V CA -0.114 62.219 62.300 0.054 0.000 1.038 224 V CB 0.864 32.701 31.823 0.024 0.000 0.981 224 V HN 0.176 nan 8.190 nan 0.000 0.478 225 A N 4.460 127.333 122.820 0.088 0.000 1.943 225 A HA 0.707 5.027 4.320 -0.000 0.000 0.213 225 A C 1.009 178.664 177.584 0.118 0.000 1.181 225 A CA 0.973 53.111 52.037 0.167 0.000 0.653 225 A CB 0.153 19.219 19.000 0.110 0.000 0.833 225 A HN 1.192 nan 8.150 nan 0.000 0.451 226 A N -1.947 120.883 122.820 0.017 0.000 2.610 226 A HA 0.592 4.912 4.320 -0.000 0.000 0.291 226 A C -1.746 175.810 177.584 -0.046 0.000 1.086 226 A CA -0.417 51.589 52.037 -0.052 0.000 0.677 226 A CB 0.560 19.475 19.000 -0.141 0.000 1.278 226 A HN 0.817 nan 8.150 nan 0.000 0.414 227 F N 1.401 121.216 119.950 -0.224 0.000 2.460 227 F HA 0.701 5.228 4.527 -0.000 0.000 0.341 227 F C -0.443 175.200 175.800 -0.260 0.000 1.130 227 F CA -0.963 56.872 58.000 -0.275 0.000 0.962 227 F CB 1.627 40.497 39.000 -0.217 0.000 1.171 227 F HN 0.655 nan 8.300 nan 0.000 0.436 228 M N 7.877 126.938 119.600 -0.897 0.000 2.238 228 M HA 0.727 5.207 4.480 -0.000 0.000 0.350 228 M C -1.954 173.814 176.300 -0.887 0.000 1.138 228 M CA -0.541 54.280 55.300 -0.799 0.000 1.040 228 M CB 1.334 33.452 32.600 -0.803 0.000 1.639 228 M HN 0.576 nan 8.290 nan 0.000 0.451 229 V N 4.459 124.055 119.914 -0.531 0.000 3.077 229 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 229 V C -1.597 174.503 176.094 0.009 0.000 1.276 229 V CA -0.593 61.542 62.300 -0.275 0.000 0.993 229 V CB 2.850 34.453 31.823 -0.367 0.000 1.076 229 V HN 0.963 nan 8.190 nan 0.000 0.434 230 E N 6.443 126.705 120.200 0.103 0.000 2.227 230 E HA 0.341 4.691 4.350 -0.000 0.000 0.282 230 E C -1.943 174.829 176.600 0.286 0.000 1.015 230 E CA -1.613 54.868 56.400 0.136 0.000 0.823 230 E CB 1.746 31.486 29.700 0.067 0.000 1.081 230 E HN 0.513 nan 8.360 nan 0.000 0.396 231 P HA -0.107 nan 4.420 nan 0.000 0.216 231 P C -0.188 177.306 177.300 0.323 0.000 1.150 231 P CA 1.261 64.547 63.100 0.310 0.000 0.837 231 P CB 0.350 32.189 31.700 0.231 0.000 0.786 232 I N -1.033 119.679 120.570 0.237 0.000 2.499 232 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 232 I C -0.084 176.090 176.117 0.095 0.000 1.048 232 I CA -0.867 60.551 61.300 0.198 0.000 1.062 232 I CB 2.263 40.339 38.000 0.126 0.000 1.238 232 I HN -0.302 nan 8.210 nan 0.000 0.426 233 Q N 3.941 123.727 119.800 -0.023 0.000 2.307 233 Q HA 0.181 4.521 4.340 -0.000 0.000 0.261 233 Q C 1.013 176.994 176.000 -0.032 0.000 1.051 233 Q CA -0.037 55.687 55.803 -0.132 0.000 0.911 233 Q CB 1.641 30.148 28.738 -0.385 0.000 1.227 233 Q HN 0.945 nan 8.270 nan 0.000 0.418 234 G N 2.833 111.636 108.800 0.006 0.000 2.547 234 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 234 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 234 G C 0.985 175.869 174.900 -0.027 0.000 1.254 234 G CA 0.188 45.291 45.100 0.005 0.000 0.817 234 G HN 0.513 nan 8.290 nan 0.000 0.551 235 E N 1.177 121.346 120.200 -0.052 0.000 2.204 235 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 235 E C 2.709 179.277 176.600 -0.054 0.000 0.990 235 E CA 0.896 57.218 56.400 -0.129 0.000 0.821 235 E CB -0.566 28.943 29.700 -0.317 0.000 0.750 235 E HN 0.356 nan 8.360 nan 0.000 0.477 236 A N 0.310 123.125 122.820 -0.008 0.000 2.178 236 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 236 A C 1.529 179.140 177.584 0.045 0.000 1.157 236 A CA 1.353 53.406 52.037 0.028 0.000 0.689 236 A CB -0.216 18.770 19.000 -0.024 0.000 0.787 236 A HN 0.293 nan 8.150 nan 0.000 0.465 237 G N -1.953 106.858 108.800 0.018 0.000 2.338 237 G HA2 0.132 4.092 3.960 -0.000 0.000 0.115 237 G HA3 0.132 4.092 3.960 -0.000 0.000 0.115 237 G C 0.262 175.166 174.900 0.007 0.000 1.053 237 G CA -0.216 44.895 45.100 0.019 0.000 0.733 237 G HN 1.380 nan 8.290 nan 0.000 0.482 238 V N -2.255 117.662 119.914 0.005 0.000 6.016 238 V HA -0.260 3.859 4.120 -0.000 0.000 0.265 238 V C 1.035 177.151 176.094 0.037 0.000 0.621 238 V CA 1.046 63.358 62.300 0.020 0.000 0.592 238 V CB -1.562 30.272 31.823 0.018 0.000 0.298 238 V HN 1.268 nan 8.190 nan 0.000 0.615 239 V N 2.818 122.758 119.914 0.044 0.000 2.353 239 V HA 0.294 4.413 4.120 -0.000 0.000 0.264 239 V C 0.427 176.630 176.094 0.181 0.000 1.049 239 V CA -0.341 62.016 62.300 0.094 0.000 0.896 239 V CB 1.430 33.306 31.823 0.088 0.000 1.025 239 V HN 0.445 nan 8.190 nan 0.000 0.475 240 V N 8.668 128.657 119.914 0.125 0.000 2.432 240 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 240 V C -1.518 174.616 176.094 0.067 0.000 1.043 240 V CA -1.321 61.044 62.300 0.108 0.000 0.925 240 V CB 1.338 33.184 31.823 0.039 0.000 0.985 240 V HN 0.745 nan 8.190 nan 0.000 0.466 241 P HA 0.280 nan 4.420 nan 0.000 0.276 241 P C -0.690 176.545 177.300 -0.109 0.000 1.244 241 P CA -0.625 62.339 63.100 -0.226 0.000 0.801 241 P CB 0.746 32.145 31.700 -0.501 0.000 1.006 242 D N 1.525 121.841 120.400 -0.140 0.000 2.419 242 D HA 0.085 4.724 4.640 -0.000 0.000 0.236 242 D C -1.976 174.335 176.300 0.017 0.000 1.165 242 D CA -0.517 53.454 54.000 -0.048 0.000 0.882 242 D CB -0.897 39.873 40.800 -0.050 0.000 1.201 242 D HN 0.235 nan 8.370 nan 0.000 0.443 243 P HA 0.139 nan 4.420 nan 0.000 0.265 243 P C 0.870 178.209 177.300 0.064 0.000 1.193 243 P CA 0.457 63.585 63.100 0.046 0.000 0.765 243 P CB 0.601 32.319 31.700 0.030 0.000 0.823 244 G N 1.632 110.481 108.800 0.081 0.000 2.175 244 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.244 244 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.244 244 G C 0.828 175.779 174.900 0.085 0.000 0.982 244 G CA 0.296 45.437 45.100 0.069 0.000 0.641 244 G HN 0.523 nan 8.290 nan 0.000 0.527 245 Y N 1.228 121.514 120.300 -0.023 0.000 2.133 245 Y HA 0.164 4.713 4.550 -0.000 0.000 0.287 245 Y C 2.652 178.537 175.900 -0.026 0.000 1.134 245 Y CA 2.225 60.295 58.100 -0.052 0.000 1.133 245 Y CB -0.418 37.983 38.460 -0.098 0.000 0.987 245 Y HN 0.273 nan 8.280 nan 0.000 0.502 246 L N -0.492 120.711 121.223 -0.033 0.000 2.131 246 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 246 L C 2.641 179.481 176.870 -0.050 0.000 1.092 246 L CA 1.657 56.463 54.840 -0.057 0.000 0.759 246 L CB -0.498 41.659 42.059 0.163 0.000 0.903 246 L HN 0.353 nan 8.230 nan 0.000 0.435 247 M N -0.322 119.269 119.600 -0.015 0.000 2.156 247 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 247 M C 2.129 178.386 176.300 -0.071 0.000 1.067 247 M CA 1.791 57.087 55.300 -0.007 0.000 1.131 247 M CB -0.289 32.321 32.600 0.017 0.000 1.368 247 M HN 0.268 nan 8.290 nan 0.000 0.416 248 G N -0.694 108.037 108.800 -0.115 0.000 2.422 248 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 248 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 248 G C 1.319 176.073 174.900 -0.244 0.000 1.146 248 G CA 0.917 45.930 45.100 -0.145 0.000 0.769 248 G HN 0.370 nan 8.290 nan 0.000 0.547 249 V N 0.891 120.559 119.914 -0.411 0.000 2.295 249 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 249 V C 2.801 178.627 176.094 -0.447 0.000 1.049 249 V CA 2.149 64.118 62.300 -0.550 0.000 1.024 249 V CB -0.435 30.884 31.823 -0.840 0.000 0.648 249 V HN 0.362 nan 8.190 nan 0.000 0.447 250 R N 0.741 121.068 120.500 -0.289 0.000 2.083 250 R HA -0.214 4.125 4.340 -0.000 0.000 0.237 250 R C 2.251 178.527 176.300 -0.040 0.000 1.137 250 R CA 2.341 58.430 56.100 -0.019 0.000 0.951 250 R CB -0.701 29.688 30.300 0.148 0.000 0.851 250 R HN 0.651 nan 8.270 nan 0.000 0.434 251 E N -0.635 119.525 120.200 -0.066 0.000 2.058 251 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 251 E C 1.659 178.213 176.600 -0.077 0.000 0.997 251 E CA 1.289 57.653 56.400 -0.060 0.000 0.801 251 E CB -0.083 29.582 29.700 -0.059 0.000 0.746 251 E HN 0.212 nan 8.360 nan 0.000 0.450 252 L N 0.679 121.846 121.223 -0.094 0.000 2.046 252 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 252 L C 2.513 179.385 176.870 0.003 0.000 1.077 252 L CA 1.248 56.062 54.840 -0.043 0.000 0.747 252 L CB -1.150 40.858 42.059 -0.086 0.000 0.896 252 L HN 0.415 nan 8.230 nan 0.000 0.432 253 C N -1.098 118.170 119.300 -0.054 0.000 2.436 253 C HA -0.174 4.286 4.460 -0.000 0.000 0.277 253 C C 2.771 177.774 174.990 0.021 0.000 1.241 253 C CA 1.406 60.422 59.018 -0.004 0.000 1.721 253 C CB -0.895 26.841 27.740 -0.007 0.000 2.043 253 C HN 0.554 nan 8.230 nan 0.000 0.472 254 T N 0.247 114.802 114.554 0.001 0.000 2.665 254 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 254 T C 1.944 176.622 174.700 -0.037 0.000 1.035 254 T CA 1.759 63.858 62.100 -0.002 0.000 1.151 254 T CB -0.382 68.481 68.868 -0.007 0.000 0.862 254 T HN 0.576 nan 8.240 nan 0.000 0.438 255 R N 0.310 120.743 120.500 -0.113 0.000 2.083 255 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 255 R C 1.727 177.846 176.300 -0.302 0.000 1.137 255 R CA 1.549 57.494 56.100 -0.258 0.000 0.951 255 R CB -0.183 29.857 30.300 -0.434 0.000 0.851 255 R HN 0.503 nan 8.270 nan 0.000 0.434 256 H N -0.199 118.872 119.070 0.002 0.000 2.517 256 H HA 0.075 4.631 4.556 -0.000 0.000 0.282 256 H C 0.010 175.370 175.328 0.054 0.000 1.023 256 H CA 0.137 56.193 56.048 0.013 0.000 1.169 256 H CB 0.377 30.132 29.762 -0.011 0.000 1.454 256 H HN 0.366 nan 8.280 nan 0.000 0.556 257 Q N 0.815 120.700 119.800 0.142 0.000 2.460 257 Q HA -0.155 4.185 4.340 -0.000 0.000 0.311 257 Q C -1.335 174.834 176.000 0.283 0.000 1.396 257 Q CA 0.030 55.958 55.803 0.209 0.000 0.838 257 Q CB -1.080 27.781 28.738 0.206 0.000 1.140 257 Q HN 0.142 nan 8.270 nan 0.000 0.415 258 V N 1.658 121.669 119.914 0.163 0.000 2.628 258 V HA 0.476 4.595 4.120 -0.000 0.000 0.306 258 V C 0.413 176.490 176.094 -0.028 0.000 1.045 258 V CA -0.763 61.601 62.300 0.107 0.000 0.905 258 V CB 1.953 33.826 31.823 0.084 0.000 0.997 258 V HN 0.303 nan 8.190 nan 0.000 0.436 259 L N 4.553 125.682 121.223 -0.157 0.000 2.319 259 L HA 0.348 4.688 4.340 -0.000 0.000 0.280 259 L C -0.414 176.440 176.870 -0.026 0.000 1.099 259 L CA -0.166 54.528 54.840 -0.243 0.000 0.828 259 L CB 0.430 42.213 42.059 -0.461 0.000 1.150 259 L HN 0.535 nan 8.230 nan 0.000 0.442 260 F N 5.787 125.636 119.950 -0.168 0.000 2.375 260 F HA 0.419 4.946 4.527 -0.000 0.000 0.362 260 F C -0.040 175.643 175.800 -0.196 0.000 1.129 260 F CA -1.471 56.456 58.000 -0.121 0.000 1.154 260 F CB 0.155 39.114 39.000 -0.068 0.000 1.205 260 F HN 0.203 nan 8.300 nan 0.000 0.513 261 I N 6.189 126.805 120.570 0.077 0.000 2.315 261 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 261 I C 0.051 176.063 176.117 -0.175 0.000 1.006 261 I CA -0.621 60.563 61.300 -0.193 0.000 1.265 261 I CB 1.170 38.997 38.000 -0.288 0.000 1.387 261 I HN 0.677 nan 8.210 nan 0.000 0.475 262 A N 4.987 127.605 122.820 -0.338 0.000 2.258 262 A HA 0.311 4.631 4.320 -0.000 0.000 0.316 262 A C -0.484 176.994 177.584 -0.177 0.000 1.279 262 A CA -0.518 51.377 52.037 -0.238 0.000 0.876 262 A CB 0.441 19.214 19.000 -0.379 0.000 1.170 262 A HN 0.659 nan 8.150 nan 0.000 0.520 263 D N 2.624 122.962 120.400 -0.103 0.000 2.422 263 D HA 0.138 4.778 4.640 -0.000 0.000 0.227 263 D C 0.126 176.419 176.300 -0.011 0.000 1.190 263 D CA 0.155 54.114 54.000 -0.069 0.000 0.905 263 D CB 0.546 41.321 40.800 -0.042 0.000 1.034 263 D HN 0.516 nan 8.370 nan 0.000 0.507 264 E N 3.616 123.797 120.200 -0.032 0.000 2.496 264 E HA 0.105 4.455 4.350 -0.000 0.000 0.202 264 E C 1.545 178.157 176.600 0.021 0.000 1.021 264 E CA -0.216 56.188 56.400 0.007 0.000 1.015 264 E CB 0.536 30.227 29.700 -0.015 0.000 1.102 264 E HN 0.629 nan 8.360 nan 0.000 0.452 265 I N 0.388 120.977 120.570 0.032 0.000 2.315 265 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 265 I C 2.570 178.730 176.117 0.071 0.000 1.117 265 I CA 1.381 62.712 61.300 0.053 0.000 1.404 265 I CB 0.119 38.166 38.000 0.079 0.000 1.071 265 I HN 0.147 nan 8.210 nan 0.000 0.419 266 Q N -0.260 119.587 119.800 0.079 0.000 2.387 266 Q HA -0.078 4.262 4.340 -0.000 0.000 0.212 266 Q C 2.177 178.220 176.000 0.072 0.000 0.925 266 Q CA 1.481 57.329 55.803 0.074 0.000 0.901 266 Q CB 0.360 29.145 28.738 0.077 0.000 1.020 266 Q HN 0.531 nan 8.270 nan 0.000 0.545 267 T N -2.264 112.338 114.554 0.082 0.000 3.088 267 T HA 0.148 4.498 4.350 -0.000 0.000 0.259 267 T C 0.941 175.708 174.700 0.111 0.000 1.122 267 T CA 0.331 62.488 62.100 0.096 0.000 1.095 267 T CB 0.056 68.991 68.868 0.112 0.000 0.930 267 T HN 0.190 nan 8.240 nan 0.000 0.508 268 G N 1.086 109.950 108.800 0.106 0.000 2.621 268 G HA2 0.497 4.456 3.960 -0.000 0.000 0.271 268 G HA3 0.497 4.456 3.960 -0.000 0.000 0.271 268 G C -0.221 174.779 174.900 0.166 0.000 1.236 268 G CA -1.048 44.139 45.100 0.145 0.000 0.958 268 G HN 0.689 nan 8.290 nan 0.000 0.512 269 L N -1.446 119.943 121.223 0.276 0.000 3.664 269 L HA -0.255 4.085 4.340 -0.000 0.000 0.560 269 L C 1.542 178.437 176.870 0.042 0.000 1.285 269 L CA 0.286 55.286 54.840 0.266 0.000 0.864 269 L CB -2.046 40.166 42.059 0.255 0.000 1.512 269 L HN 1.921 nan 8.230 nan 0.000 0.853 270 A N -0.910 121.875 122.820 -0.058 0.000 3.721 270 A HA -0.371 3.949 4.320 -0.000 0.000 0.270 270 A C 1.696 179.246 177.584 -0.056 0.000 1.036 270 A CA 2.063 54.001 52.037 -0.164 0.000 1.102 270 A CB -0.945 17.883 19.000 -0.286 0.000 1.100 270 A HN 0.791 nan 8.150 nan 0.000 0.887 271 R N 1.030 121.532 120.500 0.004 0.000 2.091 271 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 271 R C 2.095 178.420 176.300 0.042 0.000 1.136 271 R CA 3.188 59.298 56.100 0.016 0.000 0.959 271 R CB -1.194 29.127 30.300 0.035 0.000 0.856 271 R HN 1.095 nan 8.270 nan 0.000 0.437 272 T N -4.149 110.460 114.554 0.093 0.000 3.107 272 T HA 0.325 4.675 4.350 -0.000 0.000 0.249 272 T C 1.208 176.051 174.700 0.240 0.000 1.096 272 T CA 0.353 62.545 62.100 0.154 0.000 1.012 272 T CB 0.476 69.470 68.868 0.210 0.000 0.977 272 T HN 0.437 nan 8.240 nan 0.000 0.527 273 G N 0.983 109.862 108.800 0.132 0.000 2.211 273 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.201 273 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.201 273 G C 0.061 174.920 174.900 -0.070 0.000 0.997 273 G CA -0.515 44.637 45.100 0.086 0.000 0.652 273 G HN 0.589 nan 8.290 nan 0.000 0.500 274 R N -1.756 118.694 120.500 -0.083 0.000 2.855 274 R HA 0.527 4.867 4.340 -0.000 0.000 0.266 274 R C 0.651 176.913 176.300 -0.063 0.000 1.034 274 R CA -0.741 55.257 56.100 -0.171 0.000 0.944 274 R CB 0.006 30.140 30.300 -0.277 0.000 1.219 274 R HN 0.110 nan 8.270 nan 0.000 0.474 275 W N 0.498 121.785 121.300 -0.021 0.000 2.335 275 W HA -0.045 4.615 4.660 -0.000 0.000 0.311 275 W C 0.514 177.132 176.519 0.164 0.000 1.213 275 W CA 0.941 58.319 57.345 0.056 0.000 1.274 275 W CB 0.151 29.596 29.460 -0.024 0.000 1.148 275 W HN 0.130 nan 8.180 nan 0.000 0.498 276 L N -1.341 120.105 121.223 0.372 0.000 2.381 276 L HA 0.415 4.754 4.340 -0.000 0.000 0.268 276 L C 1.051 178.040 176.870 0.199 0.000 0.997 276 L CA -0.651 54.347 54.840 0.263 0.000 0.818 276 L CB 1.585 43.785 42.059 0.236 0.000 1.310 276 L HN -0.208 nan 8.230 nan 0.000 0.416 277 A N 1.743 124.690 122.820 0.212 0.000 2.024 277 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 277 A C 1.841 179.608 177.584 0.305 0.000 1.164 277 A CA 1.913 54.126 52.037 0.293 0.000 0.643 277 A CB -0.551 18.590 19.000 0.235 0.000 0.806 277 A HN 0.702 nan 8.150 nan 0.000 0.451 278 V N -2.578 117.458 119.914 0.203 0.000 3.217 278 V HA -0.099 4.020 4.120 -0.000 0.000 0.264 278 V C 1.374 177.560 176.094 0.153 0.000 1.135 278 V CA 1.911 64.319 62.300 0.180 0.000 1.142 278 V CB -0.720 31.166 31.823 0.106 0.000 0.754 278 V HN 0.334 nan 8.190 nan 0.000 0.484 279 D N 0.261 120.731 120.400 0.118 0.000 2.178 279 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 279 D C 1.843 178.151 176.300 0.013 0.000 0.980 279 D CA 1.585 55.608 54.000 0.038 0.000 0.842 279 D CB -0.436 40.356 40.800 -0.012 0.000 0.948 279 D HN 0.607 nan 8.370 nan 0.000 0.472 280 Y N 1.060 121.405 120.300 0.075 0.000 2.298 280 Y HA -0.130 4.419 4.550 -0.000 0.000 0.287 280 Y C 1.581 177.516 175.900 0.060 0.000 1.164 280 Y CA 1.108 59.246 58.100 0.064 0.000 1.229 280 Y CB 0.034 38.535 38.460 0.069 0.000 0.977 280 Y HN 0.084 nan 8.280 nan 0.000 0.538 281 E N -0.939 119.384 120.200 0.205 0.000 2.651 281 E HA 0.061 4.411 4.350 -0.000 0.000 0.208 281 E C -0.195 176.461 176.600 0.093 0.000 0.997 281 E CA -0.147 56.336 56.400 0.138 0.000 1.020 281 E CB 0.126 29.908 29.700 0.137 0.000 1.052 281 E HN 0.226 nan 8.360 nan 0.000 0.465 282 N N 1.077 119.822 118.700 0.074 0.000 2.727 282 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 282 N C -0.898 174.637 175.510 0.042 0.000 1.048 282 N CA 0.463 53.537 53.050 0.040 0.000 0.714 282 N CB -0.794 37.708 38.487 0.025 0.000 0.959 282 N HN 0.024 nan 8.380 nan 0.000 0.544 283 V N 0.721 120.675 119.914 0.066 0.000 2.539 283 V HA 0.331 4.451 4.120 -0.000 0.000 0.292 283 V C 0.884 176.995 176.094 0.027 0.000 1.045 283 V CA -0.524 61.823 62.300 0.079 0.000 0.945 283 V CB 1.973 33.892 31.823 0.159 0.000 0.993 283 V HN 0.159 nan 8.190 nan 0.000 0.464 284 R N 5.612 126.115 120.500 0.005 0.000 2.310 284 R HA 0.435 4.775 4.340 -0.000 0.000 0.316 284 R C -2.660 173.585 176.300 -0.092 0.000 1.004 284 R CA -1.594 54.477 56.100 -0.047 0.000 0.900 284 R CB 1.446 31.698 30.300 -0.081 0.000 1.152 284 R HN 0.480 nan 8.270 nan 0.000 0.513 285 P HA 0.072 nan 4.420 nan 0.000 0.272 285 P C -0.262 176.913 177.300 -0.207 0.000 1.240 285 P CA -0.324 62.431 63.100 -0.575 0.000 0.791 285 P CB 0.897 32.022 31.700 -0.957 0.000 0.978 286 D N 0.046 120.311 120.400 -0.224 0.000 2.137 286 D HA 0.022 4.662 4.640 -0.000 0.000 0.202 286 D C 0.691 176.822 176.300 -0.281 0.000 0.970 286 D CA 1.449 55.346 54.000 -0.172 0.000 0.837 286 D CB 0.239 40.907 40.800 -0.219 0.000 0.981 286 D HN 0.309 nan 8.370 nan 0.000 0.475 287 I N 0.998 121.347 120.570 -0.368 0.000 2.545 287 I HA 0.231 4.400 4.170 -0.000 0.000 0.292 287 I C -0.727 175.104 176.117 -0.477 0.000 1.040 287 I CA -0.789 60.247 61.300 -0.440 0.000 1.068 287 I CB 2.976 40.770 38.000 -0.344 0.000 1.251 287 I HN -0.377 nan 8.210 nan 0.000 0.424 288 V N 6.628 126.209 119.914 -0.556 0.000 2.540 288 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 288 V C -0.218 175.652 176.094 -0.374 0.000 1.035 288 V CA -0.586 61.442 62.300 -0.454 0.000 0.873 288 V CB 2.073 33.604 31.823 -0.486 0.000 0.992 288 V HN 0.452 nan 8.190 nan 0.000 0.428 289 L N 6.062 127.122 121.223 -0.271 0.000 2.296 289 L HA 0.645 4.985 4.340 -0.000 0.000 0.286 289 L C -0.675 176.102 176.870 -0.155 0.000 1.023 289 L CA -0.327 54.397 54.840 -0.194 0.000 0.812 289 L CB 1.363 43.338 42.059 -0.140 0.000 1.223 289 L HN 0.400 nan 8.230 nan 0.000 0.421 290 L N 2.199 123.337 121.223 -0.142 0.000 2.319 290 L HA 0.965 5.305 4.340 -0.000 0.000 0.267 290 L C 0.400 177.266 176.870 -0.006 0.000 1.011 290 L CA -0.458 54.329 54.840 -0.089 0.000 0.818 290 L CB 2.145 44.110 42.059 -0.157 0.000 1.316 290 L HN 0.762 nan 8.230 nan 0.000 0.432 291 G N -0.615 108.207 108.800 0.036 0.000 2.500 291 G HA2 0.322 4.281 3.960 -0.000 0.000 0.299 291 G HA3 0.322 4.281 3.960 -0.000 0.000 0.299 291 G C -0.615 174.331 174.900 0.076 0.000 1.242 291 G CA -0.148 44.990 45.100 0.065 0.000 0.859 291 G HN 0.529 nan 8.290 nan 0.000 0.481 292 K N -1.368 119.077 120.400 0.076 0.000 9.541 292 K HA -0.395 3.925 4.320 -0.000 0.000 0.451 292 K C 2.232 178.873 176.600 0.068 0.000 0.496 292 K CA 2.536 58.863 56.287 0.067 0.000 1.598 292 K CB -1.521 31.016 32.500 0.062 0.000 0.800 292 K HN 1.143 nan 8.250 nan 0.000 1.128 293 A N 0.803 123.665 122.820 0.070 0.000 2.168 293 A HA -0.023 4.296 4.320 -0.000 0.000 0.215 293 A C 1.857 179.504 177.584 0.105 0.000 1.152 293 A CA 1.383 53.462 52.037 0.070 0.000 0.716 293 A CB -0.242 18.798 19.000 0.065 0.000 0.794 293 A HN 0.381 nan 8.150 nan 0.000 0.465 294 L N 0.650 121.948 121.223 0.126 0.000 2.351 294 L HA -0.140 4.199 4.340 -0.000 0.000 0.220 294 L C 2.194 179.149 176.870 0.141 0.000 1.127 294 L CA 2.394 57.331 54.840 0.162 0.000 0.786 294 L CB -0.313 41.839 42.059 0.155 0.000 0.914 294 L HN 0.491 nan 8.230 nan 0.000 0.443 295 S N -2.838 112.928 115.700 0.110 0.000 2.578 295 S HA 0.368 4.838 4.470 -0.000 0.000 0.228 295 S C 1.396 176.048 174.600 0.085 0.000 1.022 295 S CA 0.186 58.446 58.200 0.101 0.000 0.967 295 S CB 0.238 63.516 63.200 0.131 0.000 0.914 295 S HN 0.652 nan 8.310 nan 0.000 0.515 296 G N 1.167 110.008 108.800 0.067 0.000 2.160 296 G HA2 0.093 4.053 3.960 -0.000 0.000 0.251 296 G HA3 0.093 4.053 3.960 -0.000 0.000 0.251 296 G C 1.166 176.092 174.900 0.043 0.000 1.008 296 G CA 0.377 45.503 45.100 0.043 0.000 0.724 296 G HN 1.892 nan 8.290 nan 0.000 0.514 297 G N -2.162 106.669 108.800 0.051 0.000 2.148 297 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.254 297 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.254 297 G C 0.896 175.842 174.900 0.078 0.000 0.981 297 G CA 0.934 46.064 45.100 0.051 0.000 0.670 297 G HN 1.270 nan 8.290 nan 0.000 0.528 298 L N -1.694 119.592 121.223 0.105 0.000 2.513 298 L HA 0.555 4.895 4.340 -0.000 0.000 0.222 298 L C 0.423 177.406 176.870 0.188 0.000 1.096 298 L CA 0.589 55.508 54.840 0.131 0.000 0.857 298 L CB 0.210 42.350 42.059 0.135 0.000 1.026 298 L HN 0.388 nan 8.230 nan 0.000 0.469 299 Y N -0.959 119.353 120.300 0.019 0.000 2.521 299 Y HA 0.364 4.914 4.550 -0.000 0.000 0.328 299 Y C -2.634 173.268 175.900 0.003 0.000 1.151 299 Y CA -2.382 55.722 58.100 0.007 0.000 1.054 299 Y CB 1.664 40.127 38.460 0.005 0.000 1.338 299 Y HN -0.216 nan 8.280 nan 0.000 0.453 300 P HA 0.261 nan 4.420 nan 0.000 0.273 300 P C -1.357 176.067 177.300 0.207 0.000 1.319 300 P CA 0.246 63.367 63.100 0.036 0.000 0.885 300 P CB 0.381 32.020 31.700 -0.103 0.000 1.015 301 V N 3.274 123.296 119.914 0.179 0.000 2.577 301 V HA 0.556 4.675 4.120 -0.000 0.000 0.303 301 V C 0.128 176.285 176.094 0.105 0.000 1.042 301 V CA -0.471 61.914 62.300 0.142 0.000 0.872 301 V CB 1.962 33.836 31.823 0.084 0.000 0.998 301 V HN 0.556 nan 8.190 nan 0.000 0.423 302 S N 3.205 118.963 115.700 0.096 0.000 2.671 302 S HA 1.013 5.482 4.470 -0.000 0.000 0.299 302 S C -0.573 174.074 174.600 0.078 0.000 1.116 302 S CA -0.342 57.905 58.200 0.079 0.000 0.912 302 S CB 2.535 65.777 63.200 0.069 0.000 1.130 302 S HN 1.651 nan 8.310 nan 0.000 0.501 303 A N 0.458 123.298 122.820 0.032 0.000 2.549 303 A HA 0.741 5.060 4.320 -0.000 0.000 0.297 303 A C -1.481 176.048 177.584 -0.091 0.000 1.061 303 A CA -0.751 51.288 52.037 0.003 0.000 0.690 303 A CB 1.683 20.694 19.000 0.019 0.000 1.287 303 A HN 1.167 nan 8.150 nan 0.000 0.402 304 V N 2.734 122.579 119.914 -0.116 0.000 2.349 304 V HA 0.387 4.507 4.120 -0.000 0.000 0.284 304 V C -0.604 175.344 176.094 -0.243 0.000 1.014 304 V CA -0.120 62.067 62.300 -0.188 0.000 0.826 304 V CB 0.933 32.659 31.823 -0.161 0.000 1.009 304 V HN 0.716 nan 8.190 nan 0.000 0.431 305 L N 5.802 126.798 121.223 -0.378 0.000 2.282 305 L HA 0.842 5.182 4.340 -0.000 0.000 0.288 305 L C -0.035 176.422 176.870 -0.688 0.000 1.033 305 L CA -0.188 54.354 54.840 -0.497 0.000 0.807 305 L CB 1.367 43.040 42.059 -0.643 0.000 1.209 305 L HN 0.927 nan 8.230 nan 0.000 0.423 306 C N -0.636 118.400 119.300 -0.440 0.000 3.295 306 C HA 0.534 4.994 4.460 -0.000 0.000 0.341 306 C C -0.819 174.148 174.990 -0.038 0.000 1.418 306 C CA -1.138 57.689 59.018 -0.318 0.000 1.240 306 C CB 1.428 29.007 27.740 -0.268 0.000 1.562 306 C HN 0.638 nan 8.230 nan 0.000 0.457 307 D N 0.757 121.164 120.400 0.012 0.000 2.411 307 D HA 0.277 4.917 4.640 -0.000 0.000 0.251 307 D C 0.798 177.205 176.300 0.177 0.000 1.201 307 D CA -0.222 53.802 54.000 0.040 0.000 0.996 307 D CB 0.678 41.401 40.800 -0.129 0.000 1.101 307 D HN 0.634 nan 8.370 nan 0.000 0.504 308 D N -0.099 120.542 120.400 0.402 0.000 2.104 308 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 308 D C 1.380 177.771 176.300 0.152 0.000 0.994 308 D CA 1.067 55.194 54.000 0.211 0.000 0.830 308 D CB -0.135 40.739 40.800 0.124 0.000 0.959 308 D HN 0.513 nan 8.370 nan 0.000 0.452 309 D N 0.090 120.593 120.400 0.171 0.000 2.263 309 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 309 D C 2.144 178.586 176.300 0.237 0.000 0.971 309 D CA 0.524 54.635 54.000 0.186 0.000 0.867 309 D CB -0.186 40.735 40.800 0.200 0.000 0.929 309 D HN 0.323 nan 8.370 nan 0.000 0.492 310 I N -0.401 120.246 120.570 0.128 0.000 2.512 310 I HA -0.105 4.065 4.170 -0.000 0.000 0.247 310 I C 2.512 178.675 176.117 0.076 0.000 1.094 310 I CA 0.227 61.565 61.300 0.064 0.000 1.427 310 I CB -0.140 37.764 38.000 -0.160 0.000 1.149 310 I HN -0.133 nan 8.210 nan 0.000 0.438 311 M N 1.082 120.707 119.600 0.042 0.000 2.080 311 M HA -0.142 4.338 4.480 -0.000 0.000 0.260 311 M C 1.815 178.147 176.300 0.054 0.000 1.068 311 M CA 1.955 57.271 55.300 0.026 0.000 1.109 311 M CB -0.361 32.252 32.600 0.022 0.000 1.342 311 M HN 0.091 nan 8.290 nan 0.000 0.405 312 L N -0.214 121.055 121.223 0.077 0.000 2.650 312 L HA -0.003 4.337 4.340 -0.000 0.000 0.235 312 L C 1.843 178.767 176.870 0.089 0.000 1.149 312 L CA 0.780 55.665 54.840 0.075 0.000 0.887 312 L CB -1.435 40.666 42.059 0.069 0.000 1.021 312 L HN 0.504 nan 8.230 nan 0.000 0.441 313 T N -2.538 112.085 114.554 0.115 0.000 2.867 313 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 313 T C 0.958 175.725 174.700 0.111 0.000 1.057 313 T CA 0.409 62.585 62.100 0.127 0.000 1.136 313 T CB -0.213 68.764 68.868 0.182 0.000 0.874 313 T HN 0.146 nan 8.240 nan 0.000 0.466 314 I N 2.637 123.266 120.570 0.098 0.000 2.379 314 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 314 I C 0.235 176.399 176.117 0.078 0.000 1.063 314 I CA -0.740 60.618 61.300 0.096 0.000 1.351 314 I CB 0.683 38.735 38.000 0.087 0.000 1.410 314 I HN 0.051 nan 8.210 nan 0.000 0.505 315 K N 7.185 127.631 120.400 0.078 0.000 2.090 315 K HA 0.484 4.804 4.320 -0.000 0.000 0.249 315 K C -2.363 174.272 176.600 0.058 0.000 0.995 315 K CA -2.151 54.173 56.287 0.062 0.000 0.914 315 K CB 0.163 32.697 32.500 0.056 0.000 1.057 315 K HN 0.160 nan 8.250 nan 0.000 0.462 316 P HA -0.019 nan 4.420 nan 0.000 0.264 316 P C 0.621 177.941 177.300 0.033 0.000 1.183 316 P CA 1.023 64.144 63.100 0.035 0.000 0.763 316 P CB 0.215 31.931 31.700 0.027 0.000 0.807 317 G N 2.564 111.381 108.800 0.029 0.000 2.179 317 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 317 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 317 G C 0.724 175.646 174.900 0.036 0.000 0.977 317 G CA 0.077 45.191 45.100 0.022 0.000 0.641 317 G HN 0.593 nan 8.290 nan 0.000 0.533 318 E N -0.463 119.776 120.200 0.065 0.000 2.474 318 E HA 0.168 4.518 4.350 -0.000 0.000 0.195 318 E C 0.521 177.197 176.600 0.126 0.000 1.039 318 E CA -0.012 56.437 56.400 0.082 0.000 0.881 318 E CB 0.407 30.166 29.700 0.098 0.000 0.970 318 E HN 0.589 nan 8.360 nan 0.000 0.486 319 H N -1.154 117.932 119.070 0.027 0.000 3.060 319 H HA 0.492 5.048 4.556 -0.000 0.000 0.330 319 H C -0.546 174.793 175.328 0.017 0.000 1.305 319 H CA 0.246 56.312 56.048 0.029 0.000 1.209 319 H CB 1.805 31.590 29.762 0.038 0.000 1.913 319 H HN 0.162 nan 8.280 nan 0.000 0.534 320 G N 0.416 109.383 108.800 0.278 0.000 2.335 320 G HA2 0.420 4.380 3.960 -0.000 0.000 0.291 320 G HA3 0.420 4.380 3.960 -0.000 0.000 0.291 320 G C -1.629 173.361 174.900 0.150 0.000 1.261 320 G CA 0.208 45.446 45.100 0.229 0.000 0.871 320 G HN 0.663 nan 8.290 nan 0.000 0.491 321 S N -2.291 113.469 115.700 0.100 0.000 2.556 321 S HA 0.543 5.013 4.470 -0.000 0.000 0.280 321 S C 0.985 175.629 174.600 0.073 0.000 1.141 321 S CA 0.642 58.899 58.200 0.095 0.000 0.883 321 S CB 1.188 64.470 63.200 0.135 0.000 1.103 321 S HN 0.945 nan 8.310 nan 0.000 0.453 322 T N 2.877 117.478 114.554 0.077 0.000 2.652 322 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 322 T C 1.024 175.705 174.700 -0.031 0.000 1.039 322 T CA 1.890 63.995 62.100 0.009 0.000 1.153 322 T CB -0.470 68.418 68.868 0.034 0.000 0.863 322 T HN 0.684 nan 8.240 nan 0.000 0.428 323 Y N 1.131 121.460 120.300 0.048 0.000 2.523 323 Y HA 0.344 4.894 4.550 -0.000 0.000 0.279 323 Y C 1.827 177.776 175.900 0.082 0.000 1.139 323 Y CA -0.743 57.405 58.100 0.080 0.000 1.296 323 Y CB -0.304 38.219 38.460 0.106 0.000 1.045 323 Y HN 0.178 nan 8.280 nan 0.000 0.538 324 G N 0.137 109.051 108.800 0.191 0.000 2.248 324 G HA2 0.317 4.277 3.960 -0.000 0.000 0.260 324 G HA3 0.317 4.277 3.960 -0.000 0.000 0.260 324 G C 1.072 176.022 174.900 0.083 0.000 1.214 324 G CA 0.460 45.641 45.100 0.135 0.000 0.979 324 G HN 0.626 nan 8.290 nan 0.000 0.454 325 G N 1.881 110.720 108.800 0.065 0.000 2.136 325 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 325 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 325 G C 0.423 175.321 174.900 -0.003 0.000 0.989 325 G CA 0.268 45.385 45.100 0.028 0.000 0.682 325 G HN 1.440 nan 8.290 nan 0.000 0.522 326 N N 0.321 119.023 118.700 0.002 0.000 2.453 326 N HA 0.463 5.203 4.740 -0.000 0.000 0.253 326 N C -0.553 174.905 175.510 -0.086 0.000 1.252 326 N CA -0.850 52.190 53.050 -0.016 0.000 0.917 326 N CB 1.049 39.568 38.487 0.053 0.000 1.117 326 N HN 0.104 nan 8.380 nan 0.000 0.442 327 P HA -0.168 nan 4.420 nan 0.000 0.218 327 P C 1.315 178.532 177.300 -0.138 0.000 1.149 327 P CA 0.617 63.675 63.100 -0.070 0.000 0.817 327 P CB 0.141 31.830 31.700 -0.019 0.000 0.785 328 L N 0.685 121.804 121.223 -0.172 0.000 2.005 328 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 328 L C 2.621 179.194 176.870 -0.495 0.000 1.072 328 L CA 2.427 57.119 54.840 -0.248 0.000 0.744 328 L CB -1.798 40.164 42.059 -0.162 0.000 0.895 328 L HN -0.030 nan 8.230 nan 0.000 0.433 329 G N -1.372 106.907 108.800 -0.870 0.000 2.450 329 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 329 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 329 G C 1.608 176.207 174.900 -0.502 0.000 1.130 329 G CA 1.113 45.639 45.100 -0.955 0.000 0.760 329 G HN 0.545 nan 8.290 nan 0.000 0.557 330 C N -0.079 118.963 119.300 -0.431 0.000 2.446 330 C HA 0.088 4.548 4.460 -0.000 0.000 0.277 330 C C 2.955 177.799 174.990 -0.244 0.000 1.275 330 C CA 0.425 59.169 59.018 -0.457 0.000 1.727 330 C CB -0.600 26.973 27.740 -0.278 0.000 2.010 330 C HN 0.349 nan 8.230 nan 0.000 0.486 331 R N 1.024 121.423 120.500 -0.169 0.000 2.081 331 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 331 R C 2.297 178.551 176.300 -0.076 0.000 1.131 331 R CA 1.759 57.803 56.100 -0.093 0.000 0.960 331 R CB -1.386 28.870 30.300 -0.073 0.000 0.856 331 R HN 0.616 nan 8.270 nan 0.000 0.436 332 V N -1.106 118.746 119.914 -0.103 0.000 2.548 332 V HA 0.029 4.148 4.120 -0.000 0.000 0.249 332 V C 2.181 178.270 176.094 -0.009 0.000 1.055 332 V CA 1.664 63.940 62.300 -0.040 0.000 1.065 332 V CB -0.624 31.188 31.823 -0.018 0.000 0.681 332 V HN 0.170 nan 8.190 nan 0.000 0.462 333 A N 0.839 123.629 122.820 -0.051 0.000 1.873 333 A HA -0.018 4.301 4.320 -0.000 0.000 0.215 333 A C 2.178 179.871 177.584 0.182 0.000 1.186 333 A CA 2.025 54.092 52.037 0.049 0.000 0.616 333 A CB -0.674 18.265 19.000 -0.101 0.000 0.823 333 A HN 0.579 nan 8.150 nan 0.000 0.442 334 I N -0.096 120.558 120.570 0.140 0.000 2.163 334 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 334 I C 2.975 179.091 176.117 -0.001 0.000 1.085 334 I CA 1.242 62.575 61.300 0.055 0.000 1.347 334 I CB -0.326 37.618 38.000 -0.094 0.000 1.044 334 I HN 0.361 nan 8.210 nan 0.000 0.408 335 A N 0.541 123.362 122.820 0.002 0.000 1.933 335 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 335 A C 2.515 180.119 177.584 0.032 0.000 1.175 335 A CA 1.775 53.817 52.037 0.008 0.000 0.628 335 A CB -0.807 18.201 19.000 0.014 0.000 0.814 335 A HN 0.444 nan 8.150 nan 0.000 0.444 336 A N -0.416 122.442 122.820 0.063 0.000 1.930 336 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 336 A C 2.132 179.799 177.584 0.138 0.000 1.175 336 A CA 1.408 53.485 52.037 0.067 0.000 0.627 336 A CB -0.490 18.566 19.000 0.094 0.000 0.815 336 A HN 0.469 nan 8.150 nan 0.000 0.443 337 L N -1.002 120.368 121.223 0.245 0.000 2.109 337 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 337 L C 2.491 179.584 176.870 0.371 0.000 1.086 337 L CA 1.191 56.265 54.840 0.390 0.000 0.760 337 L CB -0.485 41.891 42.059 0.530 0.000 0.910 337 L HN 0.429 nan 8.230 nan 0.000 0.437 338 E N -0.307 120.043 120.200 0.249 0.000 2.153 338 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 338 E C 2.276 178.943 176.600 0.110 0.000 0.988 338 E CA 1.053 57.562 56.400 0.182 0.000 0.811 338 E CB 0.025 29.762 29.700 0.061 0.000 0.746 338 E HN 0.258 nan 8.360 nan 0.000 0.466 339 V N 1.336 121.268 119.914 0.030 0.000 2.307 339 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 339 V C 2.276 178.347 176.094 -0.038 0.000 1.045 339 V CA 1.418 63.670 62.300 -0.080 0.000 1.024 339 V CB -0.376 31.238 31.823 -0.349 0.000 0.651 339 V HN 0.264 nan 8.190 nan 0.000 0.449 340 L N -0.194 121.030 121.223 0.001 0.000 2.042 340 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 340 L C 2.539 179.342 176.870 -0.112 0.000 1.076 340 L CA 2.169 56.959 54.840 -0.084 0.000 0.749 340 L CB -0.484 41.520 42.059 -0.091 0.000 0.893 340 L HN 0.426 nan 8.230 nan 0.000 0.432 341 E N 0.258 120.517 120.200 0.097 0.000 2.033 341 E HA -0.202 4.147 4.350 -0.000 0.000 0.189 341 E C 2.064 178.705 176.600 0.069 0.000 0.979 341 E CA 1.010 57.503 56.400 0.154 0.000 0.802 341 E CB 0.075 29.981 29.700 0.343 0.000 0.763 341 E HN 0.381 nan 8.360 nan 0.000 0.449 342 E N 0.332 120.578 120.200 0.075 0.000 2.058 342 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 342 E C 1.596 178.214 176.600 0.030 0.000 0.997 342 E CA 1.502 57.935 56.400 0.055 0.000 0.801 342 E CB 0.004 29.740 29.700 0.061 0.000 0.746 342 E HN 0.352 nan 8.360 nan 0.000 0.450 343 E N 0.361 120.569 120.200 0.014 0.000 2.476 343 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 343 E C -0.327 176.257 176.600 -0.026 0.000 1.064 343 E CA -0.188 56.218 56.400 0.009 0.000 0.866 343 E CB 0.125 29.842 29.700 0.028 0.000 0.952 343 E HN 0.180 nan 8.360 nan 0.000 0.492 344 N N 0.997 119.665 118.700 -0.053 0.000 2.714 344 N HA -0.213 4.526 4.740 -0.000 0.000 0.252 344 N C 0.558 175.998 175.510 -0.117 0.000 1.014 344 N CA 0.495 53.491 53.050 -0.090 0.000 0.735 344 N CB -1.285 37.170 38.487 -0.053 0.000 0.924 344 N HN 0.341 nan 8.380 nan 0.000 0.540 345 L N -0.850 120.283 121.223 -0.149 0.000 2.291 345 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 345 L C 2.445 179.217 176.870 -0.164 0.000 1.120 345 L CA 1.301 56.060 54.840 -0.135 0.000 0.799 345 L CB -0.253 41.729 42.059 -0.127 0.000 0.925 345 L HN 0.378 nan 8.230 nan 0.000 0.446 346 A N 0.158 122.826 122.820 -0.254 0.000 1.902 346 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 346 A C 2.221 179.718 177.584 -0.145 0.000 1.181 346 A CA 1.484 53.374 52.037 -0.245 0.000 0.623 346 A CB -0.349 18.409 19.000 -0.404 0.000 0.818 346 A HN 0.395 nan 8.150 nan 0.000 0.443 347 E N -0.654 119.467 120.200 -0.132 0.000 2.077 347 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 347 E C 2.000 178.571 176.600 -0.049 0.000 0.989 347 E CA 1.259 57.613 56.400 -0.076 0.000 0.800 347 E CB -0.184 29.477 29.700 -0.065 0.000 0.746 347 E HN 0.646 nan 8.360 nan 0.000 0.452 348 N N 0.514 119.180 118.700 -0.056 0.000 2.120 348 N HA -0.134 4.605 4.740 -0.000 0.000 0.188 348 N C 1.603 177.092 175.510 -0.034 0.000 1.024 348 N CA 1.487 54.514 53.050 -0.039 0.000 0.852 348 N CB -0.127 38.336 38.487 -0.041 0.000 1.003 348 N HN 0.127 nan 8.380 nan 0.000 0.424 349 A N -0.113 122.681 122.820 -0.044 0.000 1.933 349 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 349 A C 2.009 179.595 177.584 0.004 0.000 1.175 349 A CA 1.906 53.926 52.037 -0.029 0.000 0.628 349 A CB -0.785 18.194 19.000 -0.035 0.000 0.814 349 A HN 0.441 nan 8.150 nan 0.000 0.444 350 D N -0.494 119.915 120.400 0.014 0.000 2.091 350 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 350 D C 1.981 178.302 176.300 0.035 0.000 0.980 350 D CA 1.434 55.466 54.000 0.053 0.000 0.831 350 D CB -0.137 40.701 40.800 0.062 0.000 0.987 350 D HN 0.439 nan 8.370 nan 0.000 0.460 351 K N -0.193 120.216 120.400 0.015 0.000 2.002 351 K HA -0.047 4.273 4.320 -0.000 0.000 0.209 351 K C 2.345 178.950 176.600 0.008 0.000 1.048 351 K CA 0.810 57.104 56.287 0.012 0.000 0.930 351 K CB -0.158 32.344 32.500 0.003 0.000 0.714 351 K HN 0.207 nan 8.250 nan 0.000 0.438 352 L N 0.139 121.362 121.223 0.000 0.000 2.141 352 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 352 L C 2.532 179.403 176.870 0.002 0.000 1.094 352 L CA 1.051 55.888 54.840 -0.004 0.000 0.763 352 L CB -0.818 41.230 42.059 -0.017 0.000 0.908 352 L HN 0.370 nan 8.230 nan 0.000 0.437 353 G N 0.576 109.381 108.800 0.008 0.000 2.440 353 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 353 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 353 G C 1.547 176.461 174.900 0.023 0.000 1.154 353 G CA 0.381 45.492 45.100 0.019 0.000 0.767 353 G HN 0.125 nan 8.290 nan 0.000 0.552 354 I N 1.048 121.631 120.570 0.022 0.000 2.151 354 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 354 I C 2.836 178.962 176.117 0.016 0.000 1.080 354 I CA 1.171 62.483 61.300 0.020 0.000 1.339 354 I CB -0.794 37.219 38.000 0.021 0.000 1.039 354 I HN 0.192 nan 8.210 nan 0.000 0.409 355 I N -0.007 120.570 120.570 0.011 0.000 2.226 355 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 355 I C 2.620 178.738 176.117 0.003 0.000 1.100 355 I CA 1.011 62.313 61.300 0.004 0.000 1.374 355 I CB -0.271 37.728 38.000 -0.001 0.000 1.057 355 I HN 0.210 nan 8.210 nan 0.000 0.413 356 L N 0.619 121.848 121.223 0.009 0.000 1.994 356 L HA -0.239 4.100 4.340 -0.000 0.000 0.208 356 L C 2.876 179.760 176.870 0.023 0.000 1.071 356 L CA 1.737 56.585 54.840 0.013 0.000 0.745 356 L CB -0.314 41.769 42.059 0.040 0.000 0.892 356 L HN 0.219 nan 8.230 nan 0.000 0.431 357 R N -0.494 120.028 120.500 0.036 0.000 2.075 357 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 357 R C 1.952 178.270 176.300 0.031 0.000 1.126 357 R CA 1.438 57.564 56.100 0.044 0.000 0.963 357 R CB -0.334 29.990 30.300 0.041 0.000 0.858 357 R HN 0.459 nan 8.270 nan 0.000 0.435 358 N N 0.653 119.365 118.700 0.020 0.000 2.166 358 N HA -0.141 4.598 4.740 -0.000 0.000 0.186 358 N C 1.541 177.057 175.510 0.010 0.000 1.019 358 N CA 1.096 54.155 53.050 0.015 0.000 0.856 358 N CB -0.073 38.420 38.487 0.010 0.000 0.993 358 N HN 0.218 nan 8.380 nan 0.000 0.426 359 E N 0.642 120.843 120.200 0.002 0.000 2.107 359 E HA 0.007 4.356 4.350 -0.000 0.000 0.191 359 E C 2.206 178.804 176.600 -0.003 0.000 0.982 359 E CA 0.250 56.645 56.400 -0.009 0.000 0.809 359 E CB -0.207 29.475 29.700 -0.029 0.000 0.756 359 E HN 0.378 nan 8.360 nan 0.000 0.459 360 L N 0.146 121.374 121.223 0.008 0.000 2.141 360 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 360 L C 2.531 179.430 176.870 0.048 0.000 1.094 360 L CA 0.822 55.683 54.840 0.034 0.000 0.763 360 L CB -0.309 41.795 42.059 0.074 0.000 0.908 360 L HN 0.107 nan 8.230 nan 0.000 0.437 361 M N -0.788 118.836 119.600 0.040 0.000 2.476 361 M HA -0.149 4.330 4.480 -0.000 0.000 0.262 361 M C 1.880 178.198 176.300 0.031 0.000 1.079 361 M CA 1.293 56.616 55.300 0.039 0.000 1.104 361 M CB -0.124 32.495 32.600 0.032 0.000 1.409 361 M HN 0.103 nan 8.290 nan 0.000 0.467 362 K N 0.422 120.837 120.400 0.024 0.000 2.288 362 K HA 0.068 4.388 4.320 -0.000 0.000 0.201 362 K C 0.400 177.014 176.600 0.023 0.000 1.048 362 K CA 0.350 56.648 56.287 0.018 0.000 0.956 362 K CB -0.117 32.388 32.500 0.008 0.000 0.746 362 K HN 0.298 nan 8.250 nan 0.000 0.461 363 L N 2.308 123.552 121.223 0.035 0.000 2.483 363 L HA 0.060 4.400 4.340 -0.000 0.000 0.275 363 L C -2.074 174.825 176.870 0.049 0.000 1.220 363 L CA -1.946 52.922 54.840 0.047 0.000 0.833 363 L CB -0.224 41.879 42.059 0.072 0.000 1.102 363 L HN -0.115 nan 8.230 nan 0.000 0.490 364 P HA 0.051 nan 4.420 nan 0.000 0.266 364 P C 0.122 177.454 177.300 0.052 0.000 1.195 364 P CA 0.034 63.157 63.100 0.039 0.000 0.768 364 P CB 0.760 32.476 31.700 0.027 0.000 0.838 365 S N 1.699 117.424 115.700 0.042 0.000 2.382 365 S HA -0.161 4.308 4.470 -0.000 0.000 0.228 365 S C 1.248 175.881 174.600 0.055 0.000 1.027 365 S CA 1.719 59.947 58.200 0.047 0.000 0.991 365 S CB -0.702 62.518 63.200 0.034 0.000 0.823 365 S HN 0.691 nan 8.310 nan 0.000 0.469 366 D N 0.934 121.361 120.400 0.045 0.000 2.371 366 D HA -0.008 4.632 4.640 -0.000 0.000 0.221 366 D C 1.336 177.679 176.300 0.071 0.000 0.986 366 D CA 0.357 54.385 54.000 0.046 0.000 0.899 366 D CB -0.194 40.619 40.800 0.022 0.000 0.902 366 D HN 0.354 nan 8.370 nan 0.000 0.530 367 V N -0.433 119.537 119.914 0.093 0.000 2.743 367 V HA 0.111 4.230 4.120 -0.000 0.000 0.237 367 V C 0.857 177.113 176.094 0.270 0.000 1.113 367 V CA 0.087 62.488 62.300 0.168 0.000 1.141 367 V CB 0.638 32.522 31.823 0.103 0.000 0.873 367 V HN -0.002 nan 8.190 nan 0.000 0.486 368 V N 1.662 121.684 119.914 0.181 0.000 2.333 368 V HA 0.226 4.346 4.120 -0.000 0.000 0.274 368 V C 1.307 177.462 176.094 0.102 0.000 1.028 368 V CA 0.296 62.688 62.300 0.152 0.000 0.851 368 V CB 0.866 32.774 31.823 0.141 0.000 1.000 368 V HN 0.485 nan 8.190 nan 0.000 0.456 369 T N 3.050 117.655 114.554 0.085 0.000 2.770 369 T HA 0.181 4.530 4.350 -0.000 0.000 0.263 369 T C 0.648 175.376 174.700 0.047 0.000 1.039 369 T CA 1.278 63.413 62.100 0.058 0.000 1.142 369 T CB 0.169 69.062 68.868 0.042 0.000 0.868 369 T HN 0.835 nan 8.240 nan 0.000 0.435 370 A N 0.182 123.030 122.820 0.046 0.000 2.594 370 A HA 0.687 5.006 4.320 -0.000 0.000 0.295 370 A C -1.578 176.037 177.584 0.052 0.000 1.071 370 A CA -0.691 51.371 52.037 0.041 0.000 0.685 370 A CB 1.651 20.668 19.000 0.027 0.000 1.285 370 A HN 0.092 nan 8.150 nan 0.000 0.405 371 V N 1.860 121.806 119.914 0.052 0.000 2.588 371 V HA 0.852 4.972 4.120 -0.000 0.000 0.304 371 V C -0.221 175.903 176.094 0.050 0.000 1.042 371 V CA -0.574 61.765 62.300 0.066 0.000 0.877 371 V CB 1.699 33.566 31.823 0.073 0.000 0.996 371 V HN 1.190 nan 8.190 nan 0.000 0.425 372 R N 2.707 123.239 120.500 0.054 0.000 2.692 372 R HA 0.907 5.247 4.340 -0.000 0.000 0.269 372 R C -0.358 175.968 176.300 0.043 0.000 1.030 372 R CA -0.383 55.740 56.100 0.039 0.000 0.882 372 R CB 2.192 32.510 30.300 0.030 0.000 1.250 372 R HN 1.343 nan 8.270 nan 0.000 0.465 373 G N 0.962 109.778 108.800 0.026 0.000 2.368 373 G HA2 0.172 4.132 3.960 -0.000 0.000 0.302 373 G HA3 0.172 4.132 3.960 -0.000 0.000 0.302 373 G C -1.916 172.978 174.900 -0.010 0.000 1.329 373 G CA -1.058 44.055 45.100 0.022 0.000 0.935 373 G HN 0.481 nan 8.290 nan 0.000 0.590 374 K N -0.108 120.283 120.400 -0.016 0.000 2.371 374 K HA 0.631 4.950 4.320 -0.000 0.000 0.251 374 K C 0.867 177.474 176.600 0.012 0.000 0.934 374 K CA -0.049 56.203 56.287 -0.058 0.000 0.798 374 K CB 2.140 34.540 32.500 -0.167 0.000 1.204 374 K HN 1.946 nan 8.250 nan 0.000 0.427 375 G N 1.573 110.395 108.800 0.037 0.000 2.651 375 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.315 375 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.315 375 G C 0.160 175.079 174.900 0.032 0.000 1.258 375 G CA 0.110 45.245 45.100 0.058 0.000 1.002 375 G HN 0.433 nan 8.290 nan 0.000 0.551 376 L N 0.012 121.246 121.223 0.018 0.000 2.741 376 L HA 0.515 4.855 4.340 -0.000 0.000 0.237 376 L C 0.685 177.561 176.870 0.010 0.000 1.178 376 L CA 0.068 54.905 54.840 -0.005 0.000 0.973 376 L CB 0.189 42.217 42.059 -0.052 0.000 1.255 376 L HN 0.472 nan 8.230 nan 0.000 0.498 377 L N 1.032 122.273 121.223 0.031 0.000 2.287 377 L HA 0.463 4.803 4.340 -0.000 0.000 0.280 377 L C -0.402 176.500 176.870 0.055 0.000 1.055 377 L CA 0.309 55.173 54.840 0.040 0.000 0.863 377 L CB -0.165 41.919 42.059 0.042 0.000 1.245 377 L HN 0.128 nan 8.230 nan 0.000 0.432 378 N N 3.630 122.381 118.700 0.084 0.000 2.509 378 N HA 0.909 5.649 4.740 -0.000 0.000 0.280 378 N C -1.397 174.171 175.510 0.097 0.000 1.306 378 N CA -0.576 52.539 53.050 0.108 0.000 0.782 378 N CB 2.240 40.826 38.487 0.165 0.000 1.493 378 N HN 0.531 nan 8.380 nan 0.000 0.498 379 A N 0.368 123.236 122.820 0.080 0.000 2.604 379 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 379 A C -1.155 176.446 177.584 0.030 0.000 1.067 379 A CA -0.718 51.313 52.037 -0.009 0.000 0.683 379 A CB 0.970 19.947 19.000 -0.038 0.000 1.281 379 A HN 0.627 nan 8.150 nan 0.000 0.407 380 I N -0.927 119.624 120.570 -0.033 0.000 2.693 380 I HA 0.881 5.051 4.170 -0.000 0.000 0.303 380 I C -0.937 175.167 176.117 -0.021 0.000 1.025 380 I CA -1.190 60.129 61.300 0.032 0.000 1.086 380 I CB 2.043 40.124 38.000 0.134 0.000 1.268 380 I HN 0.249 nan 8.210 nan 0.000 0.440 381 V N 5.641 125.560 119.914 0.007 0.000 2.398 381 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 381 V C 0.156 176.253 176.094 0.004 0.000 1.026 381 V CA -0.541 61.751 62.300 -0.013 0.000 0.868 381 V CB 1.372 33.193 31.823 -0.004 0.000 0.982 381 V HN 0.713 nan 8.190 nan 0.000 0.443 382 I N 1.133 121.676 120.570 -0.045 0.000 2.607 382 I HA 0.596 4.766 4.170 -0.000 0.000 0.305 382 I C 0.171 176.285 176.117 -0.005 0.000 0.995 382 I CA -0.888 60.394 61.300 -0.030 0.000 1.148 382 I CB 1.242 39.087 38.000 -0.257 0.000 1.323 382 I HN 0.504 nan 8.210 nan 0.000 0.461 383 K N 4.430 124.928 120.400 0.164 0.000 2.121 383 K HA 0.076 4.396 4.320 -0.000 0.000 0.235 383 K C 0.149 176.874 176.600 0.208 0.000 1.200 383 K CA -0.107 56.289 56.287 0.182 0.000 1.115 383 K CB -0.002 32.629 32.500 0.219 0.000 1.474 383 K HN 0.740 nan 8.250 nan 0.000 0.295 384 E N 2.503 122.705 120.200 0.005 0.000 2.452 384 E HA -0.053 4.297 4.350 -0.000 0.000 0.261 384 E C -0.217 176.430 176.600 0.078 0.000 0.987 384 E CA 0.150 56.518 56.400 -0.054 0.000 0.926 384 E CB 0.628 30.257 29.700 -0.119 0.000 0.934 384 E HN 0.632 nan 8.360 nan 0.000 0.452 385 T N 1.496 116.132 114.554 0.136 0.000 2.768 385 T HA 0.337 4.687 4.350 -0.000 0.000 0.268 385 T C 0.714 175.454 174.700 0.066 0.000 0.969 385 T CA -0.658 61.512 62.100 0.117 0.000 1.008 385 T CB 0.824 69.790 68.868 0.163 0.000 1.371 385 T HN 0.395 nan 8.240 nan 0.000 0.587 386 K N 0.782 121.216 120.400 0.057 0.000 2.103 386 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 386 K C 1.592 178.219 176.600 0.044 0.000 1.052 386 K CA 1.391 57.699 56.287 0.034 0.000 0.945 386 K CB -0.126 32.389 32.500 0.026 0.000 0.722 386 K HN 0.752 nan 8.250 nan 0.000 0.443 387 D N -1.667 118.780 120.400 0.079 0.000 2.369 387 D HA -0.027 4.612 4.640 -0.000 0.000 0.211 387 D C -0.578 175.818 176.300 0.161 0.000 1.077 387 D CA -0.241 53.817 54.000 0.096 0.000 0.842 387 D CB -0.012 40.840 40.800 0.087 0.000 0.947 387 D HN 0.119 nan 8.370 nan 0.000 0.509 388 W N 2.600 123.852 121.300 -0.079 0.000 2.647 388 W HA 0.414 5.074 4.660 -0.000 0.000 0.328 388 W C -1.733 174.708 176.519 -0.130 0.000 1.018 388 W CA -0.902 56.346 57.345 -0.162 0.000 1.245 388 W CB 1.151 30.489 29.460 -0.203 0.000 1.356 388 W HN -0.108 nan 8.180 nan 0.000 0.443 389 D N 2.476 122.514 120.400 -0.603 0.000 2.592 389 D HA 0.579 5.219 4.640 -0.000 0.000 0.263 389 D C 0.692 176.652 176.300 -0.566 0.000 1.132 389 D CA -0.293 53.390 54.000 -0.530 0.000 0.996 389 D CB 0.958 41.643 40.800 -0.191 0.000 1.442 389 D HN 0.270 nan 8.370 nan 0.000 0.486 390 A N -0.194 122.412 122.820 -0.356 0.000 1.972 390 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 390 A C 1.657 179.188 177.584 -0.088 0.000 1.169 390 A CA 1.122 53.015 52.037 -0.241 0.000 0.635 390 A CB -1.180 17.733 19.000 -0.146 0.000 0.810 390 A HN 0.707 nan 8.150 nan 0.000 0.446 391 W N 0.968 122.166 121.300 -0.170 0.000 2.355 391 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 391 W C 1.822 178.308 176.519 -0.055 0.000 1.206 391 W CA 2.000 59.291 57.345 -0.090 0.000 1.284 391 W CB -0.253 29.170 29.460 -0.061 0.000 1.145 391 W HN 0.326 nan 8.180 nan 0.000 0.502 392 K N -0.055 120.388 120.400 0.072 0.000 2.097 392 K HA -0.176 4.143 4.320 -0.000 0.000 0.206 392 K C 1.787 178.452 176.600 0.109 0.000 1.049 392 K CA 1.691 58.015 56.287 0.062 0.000 0.933 392 K CB -0.534 31.989 32.500 0.039 0.000 0.717 392 K HN 0.019 nan 8.250 nan 0.000 0.442 393 V N 0.791 120.699 119.914 -0.010 0.000 2.343 393 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 393 V C 2.297 178.459 176.094 0.114 0.000 1.051 393 V CA 1.543 63.960 62.300 0.195 0.000 1.036 393 V CB -0.410 31.439 31.823 0.044 0.000 0.654 393 V HN 0.440 nan 8.190 nan 0.000 0.451 394 C N -0.534 118.722 119.300 -0.073 0.000 2.446 394 C HA 0.006 4.465 4.460 -0.000 0.000 0.279 394 C C 2.595 177.462 174.990 -0.204 0.000 1.366 394 C CA 0.418 59.342 59.018 -0.157 0.000 1.763 394 C CB -1.064 26.495 27.740 -0.300 0.000 1.929 394 C HN 0.517 nan 8.230 nan 0.000 0.509 395 L N 0.247 121.325 121.223 -0.242 0.000 2.056 395 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 395 L C 2.836 179.695 176.870 -0.020 0.000 1.078 395 L CA 1.399 56.133 54.840 -0.177 0.000 0.749 395 L CB -0.576 41.398 42.059 -0.142 0.000 0.901 395 L HN 0.285 nan 8.230 nan 0.000 0.433 396 R N -0.347 120.193 120.500 0.067 0.000 2.153 396 R HA -0.123 4.217 4.340 -0.000 0.000 0.218 396 R C 2.213 178.535 176.300 0.038 0.000 1.072 396 R CA 0.660 56.796 56.100 0.061 0.000 0.990 396 R CB 0.035 30.374 30.300 0.065 0.000 0.889 396 R HN 0.144 nan 8.270 nan 0.000 0.452 397 L N 1.366 122.621 121.223 0.053 0.000 1.994 397 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 397 L C 2.520 179.429 176.870 0.065 0.000 1.071 397 L CA 1.793 56.663 54.840 0.049 0.000 0.745 397 L CB -0.748 41.349 42.059 0.063 0.000 0.892 397 L HN 0.143 nan 8.230 nan 0.000 0.431 398 R N -0.421 120.109 120.500 0.050 0.000 2.096 398 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 398 R C 1.828 178.250 176.300 0.204 0.000 1.139 398 R CA 2.095 58.267 56.100 0.119 0.000 0.952 398 R CB -0.490 29.808 30.300 -0.003 0.000 0.854 398 R HN 0.380 nan 8.270 nan 0.000 0.436 399 D N 0.381 120.843 120.400 0.103 0.000 2.149 399 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 399 D C 0.982 177.305 176.300 0.039 0.000 0.990 399 D CA 1.417 55.461 54.000 0.074 0.000 0.839 399 D CB -0.396 40.426 40.800 0.037 0.000 0.948 399 D HN 0.493 nan 8.370 nan 0.000 0.460 400 N N -0.790 117.930 118.700 0.033 0.000 2.322 400 N HA 0.235 4.975 4.740 -0.000 0.000 0.194 400 N C 0.699 176.226 175.510 0.027 0.000 1.126 400 N CA 0.350 53.405 53.050 0.007 0.000 0.845 400 N CB 0.959 39.438 38.487 -0.013 0.000 0.976 400 N HN 0.133 nan 8.380 nan 0.000 0.475 401 G N 1.038 109.878 108.800 0.066 0.000 2.141 401 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.195 401 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.195 401 G C -0.502 174.553 174.900 0.258 0.000 1.012 401 G CA -0.432 44.704 45.100 0.060 0.000 0.696 401 G HN 0.265 nan 8.290 nan 0.000 0.508 402 L N 0.212 121.593 121.223 0.263 0.000 2.464 402 L HA 0.770 5.110 4.340 -0.000 0.000 0.266 402 L C -0.477 176.502 176.870 0.181 0.000 0.965 402 L CA -1.081 53.894 54.840 0.226 0.000 0.833 402 L CB 1.480 43.527 42.059 -0.020 0.000 1.296 402 L HN 0.068 nan 8.230 nan 0.000 0.405 403 L N 5.288 126.628 121.223 0.196 0.000 2.265 403 L HA 0.840 5.180 4.340 -0.000 0.000 0.289 403 L C -0.167 176.789 176.870 0.143 0.000 1.033 403 L CA -0.289 54.599 54.840 0.079 0.000 0.814 403 L CB 1.427 43.474 42.059 -0.020 0.000 1.203 403 L HN 0.743 nan 8.230 nan 0.000 0.423 404 A N 3.543 126.407 122.820 0.073 0.000 2.515 404 A HA 0.825 5.144 4.320 -0.000 0.000 0.296 404 A C -1.247 176.301 177.584 -0.060 0.000 1.094 404 A CA -0.720 51.361 52.037 0.074 0.000 0.718 404 A CB 2.175 21.261 19.000 0.144 0.000 1.307 404 A HN 0.504 nan 8.150 nan 0.000 0.408 405 K N 1.318 121.676 120.400 -0.071 0.000 2.270 405 K HA 0.695 5.015 4.320 -0.000 0.000 0.255 405 K C -2.896 173.649 176.600 -0.093 0.000 0.936 405 K CA -2.165 54.070 56.287 -0.087 0.000 0.809 405 K CB 1.717 34.185 32.500 -0.053 0.000 1.131 405 K HN 0.440 nan 8.250 nan 0.000 0.427 406 P HA 0.129 nan 4.420 nan 0.000 0.280 406 P C -0.295 176.987 177.300 -0.029 0.000 1.244 406 P CA -0.319 62.759 63.100 -0.037 0.000 0.784 406 P CB 1.543 33.271 31.700 0.046 0.000 0.913 407 T N 0.723 115.239 114.554 -0.064 0.000 3.060 407 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 407 T C -0.163 174.425 174.700 -0.187 0.000 1.079 407 T CA 0.719 62.752 62.100 -0.111 0.000 1.013 407 T CB -0.442 68.377 68.868 -0.082 0.000 0.975 407 T HN 0.539 nan 8.240 nan 0.000 0.518 408 H N -3.325 115.719 119.070 -0.043 0.000 2.969 408 H HA 0.373 4.929 4.556 -0.000 0.000 0.304 408 H C 1.090 176.384 175.328 -0.056 0.000 1.400 408 H CA -0.461 55.559 56.048 -0.047 0.000 1.182 408 H CB 0.700 30.430 29.762 -0.053 0.000 1.865 408 H HN -0.053 nan 8.280 nan 0.000 0.512 409 G N 0.106 108.985 108.800 0.132 0.000 2.549 409 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.222 409 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.222 409 G C 0.558 175.418 174.900 -0.068 0.000 1.100 409 G CA 1.601 46.707 45.100 0.010 0.000 0.739 409 G HN 0.752 nan 8.290 nan 0.000 0.577 410 D N -1.283 119.087 120.400 -0.050 0.000 2.556 410 D HA 0.167 4.807 4.640 -0.000 0.000 0.237 410 D C 0.227 176.473 176.300 -0.090 0.000 1.296 410 D CA -0.426 53.508 54.000 -0.110 0.000 0.807 410 D CB -0.257 40.486 40.800 -0.094 0.000 1.084 410 D HN 0.284 nan 8.370 nan 0.000 0.510 411 I N 0.955 121.494 120.570 -0.052 0.000 2.447 411 I HA 0.396 4.565 4.170 -0.000 0.000 0.287 411 I C -0.785 175.261 176.117 -0.119 0.000 1.023 411 I CA -0.904 60.358 61.300 -0.064 0.000 1.083 411 I CB 2.226 40.223 38.000 -0.006 0.000 1.245 411 I HN -0.236 nan 8.210 nan 0.000 0.434 412 I N 5.933 126.377 120.570 -0.210 0.000 2.378 412 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 412 I C 0.033 175.848 176.117 -0.502 0.000 0.992 412 I CA -0.473 60.609 61.300 -0.363 0.000 1.154 412 I CB 1.669 39.382 38.000 -0.478 0.000 1.315 412 I HN 0.514 nan 8.210 nan 0.000 0.448 413 R N 5.676 125.936 120.500 -0.401 0.000 2.312 413 R HA 0.518 4.858 4.340 -0.000 0.000 0.311 413 R C -1.699 174.419 176.300 -0.303 0.000 1.004 413 R CA -0.310 55.620 56.100 -0.284 0.000 0.902 413 R CB 0.704 30.933 30.300 -0.118 0.000 1.073 413 R HN 0.348 nan 8.270 nan 0.000 0.457 414 F N 3.254 123.266 119.950 0.104 0.000 2.366 414 F HA 0.491 5.018 4.527 -0.000 0.000 0.366 414 F C -0.176 175.684 175.800 0.100 0.000 1.096 414 F CA -0.872 57.254 58.000 0.211 0.000 1.060 414 F CB 2.107 41.271 39.000 0.275 0.000 1.282 414 F HN 0.641 nan 8.300 nan 0.000 0.450 415 A N 5.597 128.530 122.820 0.188 0.000 2.855 415 A HA 0.629 4.949 4.320 -0.000 0.000 0.313 415 A C -2.975 174.501 177.584 -0.180 0.000 1.173 415 A CA -1.369 50.660 52.037 -0.014 0.000 0.753 415 A CB 0.633 19.638 19.000 0.009 0.000 1.200 415 A HN 0.250 nan 8.150 nan 0.000 0.442 416 P HA 0.464 nan 4.420 nan 0.000 0.278 416 P C -2.907 174.214 177.300 -0.298 0.000 1.258 416 P CA -1.814 60.936 63.100 -0.584 0.000 0.811 416 P CB 0.330 31.285 31.700 -1.241 0.000 1.063 417 P HA 0.074 nan 4.420 nan 0.000 0.267 417 P C 0.925 178.151 177.300 -0.123 0.000 1.201 417 P CA 0.334 63.354 63.100 -0.134 0.000 0.775 417 P CB 0.197 31.838 31.700 -0.099 0.000 0.854 418 L N 1.986 123.156 121.223 -0.088 0.000 2.478 418 L HA -0.058 4.281 4.340 -0.000 0.000 0.223 418 L C 1.880 178.717 176.870 -0.054 0.000 1.140 418 L CA 0.549 55.343 54.840 -0.077 0.000 0.842 418 L CB -0.707 41.307 42.059 -0.075 0.000 0.953 418 L HN 0.273 nan 8.230 nan 0.000 0.452 419 V N -2.526 117.368 119.914 -0.034 0.000 3.380 419 V HA 0.016 4.135 4.120 -0.000 0.000 0.268 419 V C 1.290 177.376 176.094 -0.013 0.000 1.168 419 V CA -0.053 62.245 62.300 -0.002 0.000 1.156 419 V CB -0.670 31.180 31.823 0.045 0.000 0.785 419 V HN 0.249 nan 8.190 nan 0.000 0.487 420 I N 1.670 122.213 120.570 -0.045 0.000 2.872 420 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 420 I C 0.744 176.853 176.117 -0.014 0.000 1.216 420 I CA 0.371 61.647 61.300 -0.040 0.000 1.424 420 I CB 0.389 38.340 38.000 -0.082 0.000 1.351 420 I HN 0.284 nan 8.210 nan 0.000 0.592 421 K N 5.352 125.760 120.400 0.014 0.000 2.132 421 K HA 0.170 4.489 4.320 -0.000 0.000 0.241 421 K C 0.615 177.227 176.600 0.020 0.000 1.000 421 K CA -0.602 55.699 56.287 0.022 0.000 0.911 421 K CB 1.281 33.807 32.500 0.043 0.000 1.093 421 K HN 0.608 nan 8.250 nan 0.000 0.460 422 E N 1.244 121.453 120.200 0.016 0.000 2.072 422 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 422 E C 1.072 177.680 176.600 0.013 0.000 0.985 422 E CA 1.900 58.305 56.400 0.009 0.000 0.801 422 E CB 0.140 29.845 29.700 0.008 0.000 0.750 422 E HN 0.638 nan 8.360 nan 0.000 0.452 423 D N 0.445 120.863 120.400 0.030 0.000 2.144 423 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 423 D C 1.531 177.865 176.300 0.056 0.000 0.978 423 D CA 1.174 55.198 54.000 0.039 0.000 0.833 423 D CB -0.594 40.237 40.800 0.053 0.000 0.961 423 D HN 0.337 nan 8.370 nan 0.000 0.470 424 E N -0.285 119.967 120.200 0.088 0.000 2.106 424 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 424 E C 2.113 178.703 176.600 -0.018 0.000 0.984 424 E CA 0.385 56.872 56.400 0.144 0.000 0.806 424 E CB -0.120 29.705 29.700 0.208 0.000 0.750 424 E HN 0.173 nan 8.360 nan 0.000 0.458 425 L N 1.199 122.411 121.223 -0.018 0.000 2.017 425 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 425 L C 2.143 178.954 176.870 -0.098 0.000 1.073 425 L CA 1.725 56.542 54.840 -0.037 0.000 0.745 425 L CB -0.098 41.954 42.059 -0.011 0.000 0.894 425 L HN -0.089 nan 8.230 nan 0.000 0.432 426 R N -0.632 119.826 120.500 -0.071 0.000 2.120 426 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 426 R C 2.230 178.460 176.300 -0.117 0.000 1.123 426 R CA 1.427 57.479 56.100 -0.080 0.000 0.975 426 R CB -0.348 29.928 30.300 -0.040 0.000 0.866 426 R HN 0.559 nan 8.270 nan 0.000 0.446 427 E N 0.536 120.666 120.200 -0.116 0.000 2.051 427 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 427 E C 1.653 178.069 176.600 -0.308 0.000 0.991 427 E CA 1.660 57.984 56.400 -0.127 0.000 0.799 427 E CB 0.124 29.830 29.700 0.009 0.000 0.748 427 E HN 0.179 nan 8.360 nan 0.000 0.449 428 S N 0.558 115.906 115.700 -0.587 0.000 2.382 428 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 428 S C 1.958 176.223 174.600 -0.557 0.000 1.027 428 S CA 1.065 58.785 58.200 -0.801 0.000 0.991 428 S CB -0.234 62.410 63.200 -0.927 0.000 0.823 428 S HN 0.296 nan 8.310 nan 0.000 0.469 429 I N 1.592 121.940 120.570 -0.370 0.000 2.286 429 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 429 I C 2.533 178.515 176.117 -0.225 0.000 1.115 429 I CA 1.045 62.171 61.300 -0.289 0.000 1.392 429 I CB -0.283 37.611 38.000 -0.176 0.000 1.065 429 I HN 0.184 nan 8.210 nan 0.000 0.418 430 E N 0.730 120.821 120.200 -0.181 0.000 2.153 430 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 430 E C 2.270 178.793 176.600 -0.129 0.000 0.988 430 E CA 1.208 57.534 56.400 -0.125 0.000 0.811 430 E CB -0.144 29.503 29.700 -0.088 0.000 0.746 430 E HN 0.557 nan 8.360 nan 0.000 0.466 431 I N 0.584 121.050 120.570 -0.174 0.000 2.315 431 I HA -0.223 3.946 4.170 -0.000 0.000 0.248 431 I C 2.328 178.354 176.117 -0.153 0.000 1.117 431 I CA 0.733 61.945 61.300 -0.147 0.000 1.404 431 I CB -0.167 37.742 38.000 -0.152 0.000 1.071 431 I HN 0.026 nan 8.210 nan 0.000 0.419 432 I N 0.688 121.119 120.570 -0.232 0.000 2.202 432 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 432 I C 2.241 178.312 176.117 -0.077 0.000 1.091 432 I CA 1.157 62.342 61.300 -0.191 0.000 1.368 432 I CB -0.519 37.250 38.000 -0.386 0.000 1.058 432 I HN 0.276 nan 8.210 nan 0.000 0.410 433 N N 1.144 119.791 118.700 -0.090 0.000 2.069 433 N HA -0.240 4.499 4.740 -0.000 0.000 0.191 433 N C 1.796 177.288 175.510 -0.030 0.000 1.031 433 N CA 1.360 54.385 53.050 -0.041 0.000 0.852 433 N CB -0.388 38.068 38.487 -0.051 0.000 1.018 433 N HN 0.350 nan 8.380 nan 0.000 0.423 434 K N 0.468 120.836 120.400 -0.053 0.000 2.032 434 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 434 K C 1.802 178.361 176.600 -0.068 0.000 1.048 434 K CA 1.739 57.991 56.287 -0.058 0.000 0.927 434 K CB -0.087 32.374 32.500 -0.064 0.000 0.712 434 K HN 0.111 nan 8.250 nan 0.000 0.441 435 T N 1.804 116.326 114.554 -0.054 0.000 2.737 435 T HA -0.085 4.264 4.350 -0.000 0.000 0.265 435 T C 1.843 176.546 174.700 0.004 0.000 1.038 435 T CA 1.124 63.186 62.100 -0.064 0.000 1.144 435 T CB -0.088 68.785 68.868 0.007 0.000 0.866 435 T HN 0.116 nan 8.240 nan 0.000 0.434 436 I N 1.239 121.898 120.570 0.148 0.000 2.163 436 I HA -0.096 4.074 4.170 -0.000 0.000 0.243 436 I C 2.279 178.530 176.117 0.224 0.000 1.085 436 I CA 1.521 63.012 61.300 0.317 0.000 1.347 436 I CB -1.001 37.152 38.000 0.256 0.000 1.044 436 I HN 0.273 nan 8.210 nan 0.000 0.408 437 L N 0.553 121.820 121.223 0.073 0.000 2.291 437 L HA -0.114 4.226 4.340 -0.000 0.000 0.214 437 L C 2.564 179.408 176.870 -0.044 0.000 1.120 437 L CA 0.997 55.846 54.840 0.015 0.000 0.799 437 L CB -0.543 41.512 42.059 -0.006 0.000 0.925 437 L HN 0.292 nan 8.230 nan 0.000 0.446 438 S N -0.525 115.100 115.700 -0.125 0.000 2.474 438 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 438 S C 0.787 175.228 174.600 -0.266 0.000 0.997 438 S CA 0.131 58.197 58.200 -0.224 0.000 0.949 438 S CB -0.466 62.544 63.200 -0.316 0.000 0.766 438 S HN 0.110 nan 8.310 nan 0.000 0.517 439 F N 0.000 119.909 119.950 -0.068 0.000 2.286 439 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 439 F CA 0.000 57.907 58.000 -0.155 0.000 1.383 439 F CB 0.000 38.821 39.000 -0.299 0.000 1.145 439 F HN 0.000 nan 8.300 nan 0.000 0.574