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 3g5n_1_A DATA FIRST_RESID 27 DATA SEQUENCE KGKLPPGPSP LPVLGNLLQM DRKGLLRSFL RLREKYGDVF TVYLGSRPVV DATA SEQUENCE VLCGTDAIRE ALVDQAEAFS GRGKIAVVDP IFQGYGVIFA NGERWRALRR DATA SEQUENCE FSLATMRDXX XXKRSVEERI QEEARCLVEE LRKSKGALLD NTLLFHSITS DATA SEQUENCE NIICSIVFGK RFDYKDPVFL RLLDLFFQSF SLISSFSSQV FELFSGFLKY DATA SEQUENCE FPGTHRQIYR NLQEINTFIG QSVEKHRATL DPSNPRDFID VYLLRMEKDX DATA SEQUENCE XXXXXXFHHQ NLILTVLSLF FAGTETTSTT LRYGFLLMLK YPHVTERVQK DATA SEQUENCE EIEQVIGSHR PPALDDRAKM PYTDAVIHEI QRLGDLIPFG VPHTVTKDTQ DATA SEQUENCE FRGYVIPKNT EVFPVLSSAL HDPRYFETPN TFNPGHFLDA NGALKRNEGF DATA SEQUENCE MPFSLGKRIC LGEGIARTEL FLFFTTILQN FSIASPVPPE DIDLTPRESG DATA SEQUENCE VGNVPPSYQI RFLARHH 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.606 176.600 0.010 0.000 0.988 27 K CA 0.000 56.290 56.287 0.005 0.000 0.838 27 K CB 0.000 32.509 32.500 0.015 0.000 1.064 28 G N 2.035 110.858 108.800 0.038 0.000 3.964 28 G HA2 0.540 4.503 3.960 0.004 0.000 0.289 28 G HA3 0.540 4.503 3.960 0.004 0.000 0.289 28 G C 0.198 175.161 174.900 0.106 0.000 1.176 28 G CA 1.082 46.224 45.100 0.069 0.000 1.553 28 G HN 0.958 nan 8.290 nan 0.000 0.588 29 K N 1.061 121.553 120.400 0.153 0.000 2.090 29 K HA 0.753 5.075 4.320 0.004 0.000 0.250 29 K C 0.377 177.124 176.600 0.245 0.000 1.004 29 K CA -0.660 55.736 56.287 0.183 0.000 0.919 29 K CB 0.597 33.218 32.500 0.203 0.000 1.045 29 K HN 0.353 nan 8.250 nan 0.000 0.471 30 L N 1.130 122.436 121.223 0.138 0.000 2.466 30 L HA 0.301 4.643 4.340 0.004 0.000 0.257 30 L C -1.951 174.867 176.870 -0.088 0.000 1.189 30 L CA -1.885 52.991 54.840 0.060 0.000 0.813 30 L CB 0.797 42.862 42.059 0.009 0.000 1.118 30 L HN 0.520 nan 8.230 nan 0.000 0.471 31 P HA 0.100 nan 4.420 nan 0.000 0.268 31 P C -2.426 174.668 177.300 -0.343 0.000 1.205 31 P CA -0.814 61.860 63.100 -0.710 0.000 0.771 31 P CB -0.021 31.396 31.700 -0.471 0.000 0.858 32 P HA 0.365 nan 4.420 nan 0.000 0.274 32 P C -0.212 176.939 177.300 -0.248 0.000 1.246 32 P CA 0.102 63.147 63.100 -0.091 0.000 0.795 32 P CB 0.987 32.760 31.700 0.122 0.000 1.006 33 G N 0.051 108.553 108.800 -0.498 0.000 2.441 33 G HA2 0.437 4.399 3.960 0.004 0.000 0.294 33 G HA3 0.437 4.399 3.960 0.004 0.000 0.294 33 G C -3.295 171.150 174.900 -0.759 0.000 1.393 33 G CA -0.866 43.704 45.100 -0.882 0.000 0.796 33 G HN 0.362 nan 8.290 nan 0.000 0.494 34 P HA 0.327 nan 4.420 nan 0.000 0.275 34 P C 0.036 177.322 177.300 -0.024 0.000 1.227 34 P CA 0.007 63.044 63.100 -0.106 0.000 0.781 34 P CB 1.263 32.945 31.700 -0.031 0.000 0.906 35 S N 4.376 120.075 115.700 -0.003 0.000 2.516 35 S HA 0.208 4.680 4.470 0.004 0.000 0.282 35 S C -1.704 172.850 174.600 -0.077 0.000 1.286 35 S CA -0.544 57.630 58.200 -0.043 0.000 1.066 35 S CB -0.441 62.742 63.200 -0.029 0.000 0.884 35 S HN 0.439 nan 8.310 nan 0.000 0.491 36 P HA 0.354 nan 4.420 nan 0.000 0.284 36 P C -0.836 176.369 177.300 -0.159 0.000 1.258 36 P CA -0.636 62.339 63.100 -0.209 0.000 0.824 36 P CB 0.792 32.139 31.700 -0.588 0.000 1.038 37 L N 3.542 124.714 121.223 -0.084 0.000 2.399 37 L HA 0.385 4.727 4.340 0.004 0.000 0.266 37 L C -2.001 174.833 176.870 -0.060 0.000 1.114 37 L CA -2.089 52.718 54.840 -0.055 0.000 0.804 37 L CB 0.487 42.539 42.059 -0.012 0.000 1.146 37 L HN 0.241 nan 8.230 nan 0.000 0.451 38 P HA 0.065 nan 4.420 nan 0.000 0.265 38 P C 0.505 177.805 177.300 -0.000 0.000 1.193 38 P CA 0.275 63.357 63.100 -0.029 0.000 0.765 38 P CB 0.808 32.499 31.700 -0.014 0.000 0.823 39 V N 1.620 121.541 119.914 0.012 0.000 0.542 39 V HA -0.360 3.762 4.120 0.004 0.000 0.092 39 V C 1.888 177.997 176.094 0.024 0.000 2.107 39 V CA 2.252 64.574 62.300 0.037 0.000 3.514 39 V CB -1.958 29.908 31.823 0.072 0.000 0.805 39 V HN 0.508 nan 8.190 nan 0.000 0.840 40 L N 0.555 121.791 121.223 0.022 0.000 2.313 40 L HA 0.436 4.778 4.340 0.004 0.000 0.214 40 L C 1.813 178.712 176.870 0.049 0.000 1.119 40 L CA 1.175 56.038 54.840 0.037 0.000 0.809 40 L CB -0.731 41.361 42.059 0.053 0.000 0.933 40 L HN 0.969 nan 8.230 nan 0.000 0.449 41 G N 1.296 110.113 108.800 0.029 0.000 2.556 41 G HA2 -0.401 3.561 3.960 0.004 0.000 0.283 41 G HA3 -0.401 3.561 3.960 0.004 0.000 0.283 41 G C 0.277 175.214 174.900 0.061 0.000 1.177 41 G CA 0.639 45.773 45.100 0.057 0.000 0.978 41 G HN 0.457 nan 8.290 nan 0.000 0.554 42 N N 0.561 119.323 118.700 0.103 0.000 2.238 42 N HA 0.355 5.097 4.740 0.004 0.000 0.222 42 N C 1.838 177.390 175.510 0.070 0.000 1.133 42 N CA 0.336 53.430 53.050 0.074 0.000 0.854 42 N CB 0.456 38.987 38.487 0.072 0.000 1.041 42 N HN 0.502 nan 8.380 nan 0.000 0.510 43 L N 0.359 121.635 121.223 0.089 0.000 2.081 43 L HA -0.148 4.195 4.340 0.004 0.000 0.212 43 L C 1.252 178.187 176.870 0.108 0.000 1.080 43 L CA 1.700 56.607 54.840 0.111 0.000 0.754 43 L CB -0.105 42.036 42.059 0.137 0.000 0.893 43 L HN 0.160 nan 8.230 nan 0.000 0.433 44 L N -0.791 120.488 121.223 0.094 0.000 2.376 44 L HA -0.072 4.270 4.340 0.004 0.000 0.219 44 L C 2.032 178.931 176.870 0.048 0.000 1.133 44 L CA 1.108 55.993 54.840 0.075 0.000 0.816 44 L CB -1.146 40.953 42.059 0.068 0.000 0.933 44 L HN 0.387 nan 8.230 nan 0.000 0.449 45 Q N -1.047 118.777 119.800 0.041 0.000 2.344 45 Q HA 0.090 4.432 4.340 0.004 0.000 0.212 45 Q C -0.154 175.857 176.000 0.018 0.000 0.943 45 Q CA 0.349 56.166 55.803 0.023 0.000 0.955 45 Q CB -0.040 28.704 28.738 0.011 0.000 1.000 45 Q HN 0.194 nan 8.270 nan 0.000 0.488 46 M N 0.429 120.054 119.600 0.042 0.000 2.363 46 M HA 0.263 4.745 4.480 0.004 0.000 0.343 46 M C -0.428 175.905 176.300 0.055 0.000 1.165 46 M CA -1.033 54.303 55.300 0.060 0.000 1.046 46 M CB 1.327 33.985 32.600 0.095 0.000 1.648 46 M HN -0.050 nan 8.290 nan 0.000 0.452 47 D N 1.635 122.072 120.400 0.062 0.000 2.362 47 D HA 0.290 4.932 4.640 0.004 0.000 0.242 47 D C 1.440 177.768 176.300 0.047 0.000 1.132 47 D CA 0.187 54.217 54.000 0.049 0.000 0.907 47 D CB 0.743 41.575 40.800 0.055 0.000 1.195 47 D HN 0.647 nan 8.370 nan 0.000 0.429 48 R N 1.906 122.424 120.500 0.029 0.000 2.249 48 R HA -0.127 4.216 4.340 0.004 0.000 0.230 48 R C 1.364 177.684 176.300 0.033 0.000 1.121 48 R CA 1.219 57.333 56.100 0.023 0.000 0.997 48 R CB -0.737 29.569 30.300 0.010 0.000 0.867 48 R HN 0.214 nan 8.270 nan 0.000 0.465 49 K N -0.378 120.047 120.400 0.042 0.000 2.458 49 K HA 0.182 4.504 4.320 0.004 0.000 0.194 49 K C 0.501 177.139 176.600 0.064 0.000 1.024 49 K CA 0.662 56.976 56.287 0.045 0.000 1.108 49 K CB -0.056 32.468 32.500 0.040 0.000 0.846 49 K HN 0.702 nan 8.250 nan 0.000 0.518 50 G N 0.372 109.221 108.800 0.082 0.000 2.619 50 G HA2 -0.210 3.752 3.960 0.004 0.000 0.686 50 G HA3 -0.210 3.752 3.960 0.004 0.000 0.686 50 G C 0.503 175.511 174.900 0.181 0.000 1.256 50 G CA -0.590 44.578 45.100 0.112 0.000 0.826 50 G HN 0.071 nan 8.290 nan 0.000 0.619 51 L N 0.006 121.372 121.223 0.238 0.000 2.083 51 L HA -0.007 4.335 4.340 0.004 0.000 0.209 51 L C 2.943 180.145 176.870 0.553 0.000 1.083 51 L CA 1.240 56.327 54.840 0.411 0.000 0.752 51 L CB -0.626 41.639 42.059 0.344 0.000 0.899 51 L HN 0.496 nan 8.230 nan 0.000 0.433 52 L N 0.100 121.537 121.223 0.357 0.000 2.017 52 L HA -0.138 4.204 4.340 0.004 0.000 0.208 52 L C 2.877 179.881 176.870 0.225 0.000 1.073 52 L CA 1.691 56.649 54.840 0.198 0.000 0.745 52 L CB -0.711 41.325 42.059 -0.037 0.000 0.894 52 L HN 0.140 nan 8.230 nan 0.000 0.432 53 R N -0.841 119.757 120.500 0.164 0.000 2.096 53 R HA -0.072 4.271 4.340 0.004 0.000 0.235 53 R C 2.234 178.630 176.300 0.161 0.000 1.127 53 R CA 1.368 57.543 56.100 0.125 0.000 0.968 53 R CB -0.944 29.404 30.300 0.078 0.000 0.861 53 R HN 0.417 nan 8.270 nan 0.000 0.440 54 S N 0.965 116.791 115.700 0.211 0.000 2.359 54 S HA -0.128 4.345 4.470 0.004 0.000 0.224 54 S C 1.791 176.475 174.600 0.141 0.000 1.035 54 S CA 1.413 59.709 58.200 0.159 0.000 1.018 54 S CB -0.379 62.926 63.200 0.176 0.000 0.876 54 S HN 0.190 nan 8.310 nan 0.000 0.448 55 F N 1.169 121.245 119.950 0.210 0.000 2.171 55 F HA -0.011 4.519 4.527 0.004 0.000 0.300 55 F C 2.062 177.985 175.800 0.205 0.000 1.090 55 F CA 0.429 58.609 58.000 0.301 0.000 1.293 55 F CB -0.667 38.590 39.000 0.427 0.000 1.013 55 F HN 0.161 nan 8.300 nan 0.000 0.486 56 L N 0.070 121.465 121.223 0.287 0.000 2.141 56 L HA -0.090 4.252 4.340 0.004 0.000 0.209 56 L C 2.399 179.316 176.870 0.077 0.000 1.094 56 L CA 1.566 56.508 54.840 0.169 0.000 0.763 56 L CB -0.533 41.594 42.059 0.113 0.000 0.908 56 L HN -0.123 nan 8.230 nan 0.000 0.437 57 R N -0.155 120.372 120.500 0.045 0.000 2.070 57 R HA -0.078 4.264 4.340 0.004 0.000 0.233 57 R C 2.296 178.545 176.300 -0.085 0.000 1.137 57 R CA 1.770 57.861 56.100 -0.014 0.000 0.945 57 R CB -1.184 29.112 30.300 -0.008 0.000 0.845 57 R HN 0.414 nan 8.270 nan 0.000 0.430 58 L N 0.368 121.495 121.223 -0.160 0.000 2.043 58 L HA -0.195 4.147 4.340 0.004 0.000 0.212 58 L C 2.887 179.496 176.870 -0.435 0.000 1.075 58 L CA 1.556 56.185 54.840 -0.351 0.000 0.752 58 L CB -0.495 41.110 42.059 -0.756 0.000 0.891 58 L HN 0.209 nan 8.230 nan 0.000 0.432 59 R N 0.504 120.821 120.500 -0.304 0.000 2.083 59 R HA -0.225 4.117 4.340 0.004 0.000 0.237 59 R C 2.145 178.443 176.300 -0.003 0.000 1.137 59 R CA 1.936 58.022 56.100 -0.024 0.000 0.951 59 R CB -0.161 30.262 30.300 0.205 0.000 0.851 59 R HN 0.399 nan 8.270 nan 0.000 0.434 60 E N 0.046 120.230 120.200 -0.028 0.000 2.070 60 E HA -0.227 4.126 4.350 0.004 0.000 0.197 60 E C 2.042 178.579 176.600 -0.106 0.000 1.004 60 E CA 1.257 57.633 56.400 -0.040 0.000 0.805 60 E CB 0.019 29.695 29.700 -0.040 0.000 0.744 60 E HN 0.137 nan 8.360 nan 0.000 0.451 61 K N -0.293 119.983 120.400 -0.206 0.000 2.103 61 K HA -0.107 4.215 4.320 0.004 0.000 0.204 61 K C 1.356 177.632 176.600 -0.541 0.000 1.052 61 K CA 1.381 57.413 56.287 -0.426 0.000 0.945 61 K CB 0.135 32.274 32.500 -0.602 0.000 0.722 61 K HN 0.231 nan 8.250 nan 0.000 0.443 62 Y N -1.464 118.773 120.300 -0.105 0.000 2.467 62 Y HA 0.229 4.781 4.550 0.004 0.000 0.259 62 Y C 1.115 177.065 175.900 0.083 0.000 1.084 62 Y CA 0.369 58.451 58.100 -0.030 0.000 1.275 62 Y CB 1.124 39.527 38.460 -0.095 0.000 1.208 62 Y HN 0.215 nan 8.280 nan 0.000 0.511 63 G N 0.296 109.227 108.800 0.219 0.000 2.396 63 G HA2 -0.210 3.752 3.960 0.004 0.000 0.254 63 G HA3 -0.210 3.752 3.960 0.004 0.000 0.254 63 G C -0.364 174.752 174.900 0.361 0.000 1.248 63 G CA -0.095 45.151 45.100 0.245 0.000 1.033 63 G HN 0.022 nan 8.290 nan 0.000 0.502 64 D N -0.681 119.904 120.400 0.309 0.000 2.277 64 D HA 0.145 4.788 4.640 0.004 0.000 0.208 64 D C 1.175 177.663 176.300 0.313 0.000 0.962 64 D CA 1.439 55.622 54.000 0.305 0.000 0.865 64 D CB 0.347 41.280 40.800 0.223 0.000 0.939 64 D HN 0.400 nan 8.370 nan 0.000 0.510 65 V N 2.167 122.279 119.914 0.331 0.000 2.376 65 V HA 0.399 4.521 4.120 0.004 0.000 0.287 65 V C -0.541 175.641 176.094 0.147 0.000 1.015 65 V CA -0.873 61.553 62.300 0.209 0.000 0.834 65 V CB 0.718 32.754 31.823 0.356 0.000 1.001 65 V HN 0.008 nan 8.190 nan 0.000 0.428 66 F N 1.442 121.383 119.950 -0.014 0.000 2.626 66 F HA 0.863 5.392 4.527 0.004 0.000 0.311 66 F C -0.446 175.251 175.800 -0.171 0.000 1.088 66 F CA -0.812 57.117 58.000 -0.118 0.000 0.949 66 F CB 1.863 40.825 39.000 -0.064 0.000 1.322 66 F HN 0.171 nan 8.300 nan 0.000 0.461 67 T N 2.203 116.731 114.554 -0.043 0.000 2.797 67 T HA 0.659 5.011 4.350 0.004 0.000 0.279 67 T C -1.259 173.363 174.700 -0.130 0.000 0.991 67 T CA -0.589 61.391 62.100 -0.201 0.000 0.979 67 T CB 1.651 70.366 68.868 -0.254 0.000 0.943 67 T HN 0.669 nan 8.240 nan 0.000 0.444 68 V N 3.457 123.237 119.914 -0.223 0.000 2.962 68 V HA 0.592 4.714 4.120 0.004 0.000 0.313 68 V C -1.710 174.238 176.094 -0.244 0.000 1.099 68 V CA -0.836 61.406 62.300 -0.097 0.000 0.971 68 V CB 2.145 33.969 31.823 0.001 0.000 1.028 68 V HN 0.869 nan 8.190 nan 0.000 0.430 69 Y N 4.800 125.075 120.300 -0.041 0.000 2.328 69 Y HA 0.584 5.136 4.550 0.004 0.000 0.336 69 Y C -0.007 175.888 175.900 -0.008 0.000 0.960 69 Y CA -0.628 57.449 58.100 -0.039 0.000 1.134 69 Y CB 1.639 40.075 38.460 -0.039 0.000 1.166 69 Y HN 0.326 nan 8.280 nan 0.000 0.464 70 L N 4.480 125.755 121.223 0.088 0.000 2.262 70 L HA 0.534 4.876 4.340 0.004 0.000 0.288 70 L C 0.961 177.877 176.870 0.077 0.000 1.035 70 L CA -0.320 54.574 54.840 0.090 0.000 0.820 70 L CB 0.612 42.721 42.059 0.083 0.000 1.204 70 L HN 0.981 nan 8.230 nan 0.000 0.424 71 G N 3.426 112.271 108.800 0.074 0.000 2.591 71 G HA2 -0.344 3.619 3.960 0.004 0.000 0.298 71 G HA3 -0.344 3.619 3.960 0.004 0.000 0.298 71 G C 0.627 175.571 174.900 0.073 0.000 1.195 71 G CA 0.453 45.581 45.100 0.048 0.000 0.989 71 G HN 0.587 nan 8.290 nan 0.000 0.551 72 S N 1.447 117.176 115.700 0.048 0.000 2.557 72 S HA 0.308 4.781 4.470 0.004 0.000 0.223 72 S C 0.666 175.359 174.600 0.155 0.000 0.969 72 S CA -0.013 58.233 58.200 0.076 0.000 0.927 72 S CB 0.327 63.528 63.200 0.003 0.000 0.806 72 S HN 0.553 nan 8.310 nan 0.000 0.489 73 R N 3.031 123.594 120.500 0.105 0.000 2.221 73 R HA 0.411 4.754 4.340 0.004 0.000 0.327 73 R C -3.079 173.167 176.300 -0.090 0.000 1.033 73 R CA -2.995 53.115 56.100 0.018 0.000 0.887 73 R CB -0.382 29.896 30.300 -0.037 0.000 1.057 73 R HN 0.086 nan 8.270 nan 0.000 0.455 74 P HA 0.084 nan 4.420 nan 0.000 0.276 74 P C -0.482 176.558 177.300 -0.434 0.000 1.230 74 P CA -0.355 62.355 63.100 -0.650 0.000 0.776 74 P CB 1.018 32.412 31.700 -0.511 0.000 0.888 75 V N 3.965 123.588 119.914 -0.486 0.000 2.588 75 V HA 0.440 4.563 4.120 0.004 0.000 0.304 75 V C -0.878 174.932 176.094 -0.474 0.000 1.042 75 V CA -0.924 61.079 62.300 -0.495 0.000 0.877 75 V CB 2.150 33.540 31.823 -0.723 0.000 0.996 75 V HN 0.175 nan 8.190 nan 0.000 0.425 76 V N 6.802 126.475 119.914 -0.401 0.000 2.461 76 V HA 0.439 4.561 4.120 0.004 0.000 0.275 76 V C 0.165 176.038 176.094 -0.369 0.000 1.047 76 V CA -0.271 61.822 62.300 -0.344 0.000 0.955 76 V CB 1.406 33.093 31.823 -0.226 0.000 0.988 76 V HN 0.774 nan 8.190 nan 0.000 0.471 77 V N 6.335 125.968 119.914 -0.468 0.000 2.435 77 V HA 0.441 4.563 4.120 0.004 0.000 0.290 77 V C -0.356 175.519 176.094 -0.365 0.000 1.030 77 V CA -0.691 61.356 62.300 -0.422 0.000 0.881 77 V CB 1.566 32.939 31.823 -0.749 0.000 0.983 77 V HN 0.501 nan 8.190 nan 0.000 0.445 78 L N 4.845 125.978 121.223 -0.150 0.000 2.305 78 L HA 0.594 4.936 4.340 0.004 0.000 0.284 78 L C -0.250 176.633 176.870 0.020 0.000 1.013 78 L CA -0.007 54.791 54.840 -0.071 0.000 0.819 78 L CB 1.146 43.123 42.059 -0.137 0.000 1.227 78 L HN 0.745 nan 8.230 nan 0.000 0.417 79 C N 1.670 121.032 119.300 0.103 0.000 2.561 79 C HA 0.949 5.412 4.460 0.004 0.000 0.319 79 C C 0.516 175.588 174.990 0.137 0.000 1.198 79 C CA -0.805 58.302 59.018 0.148 0.000 1.665 79 C CB 0.986 28.878 27.740 0.254 0.000 2.258 79 C HN 1.086 nan 8.230 nan 0.000 0.493 80 G N 2.203 111.072 108.800 0.116 0.000 2.692 80 G HA2 -0.066 3.896 3.960 0.004 0.000 0.686 80 G HA3 -0.066 3.896 3.960 0.004 0.000 0.686 80 G C 0.235 175.170 174.900 0.058 0.000 1.243 80 G CA -0.157 45.011 45.100 0.112 0.000 0.782 80 G HN 0.851 nan 8.290 nan 0.000 0.625 81 T N 0.712 115.279 114.554 0.021 0.000 2.620 81 T HA -0.204 4.149 4.350 0.004 0.000 0.267 81 T C 1.902 176.559 174.700 -0.073 0.000 1.044 81 T CA 2.349 64.375 62.100 -0.123 0.000 1.161 81 T CB -0.323 68.262 68.868 -0.472 0.000 0.862 81 T HN 0.637 nan 8.240 nan 0.000 0.438 82 D N 1.070 121.486 120.400 0.026 0.000 2.084 82 D HA 0.030 4.672 4.640 0.004 0.000 0.196 82 D C 2.464 178.794 176.300 0.051 0.000 0.985 82 D CA 1.325 55.353 54.000 0.046 0.000 0.826 82 D CB -0.669 40.188 40.800 0.095 0.000 0.978 82 D HN 0.416 nan 8.370 nan 0.000 0.456 83 A N 0.668 123.542 122.820 0.090 0.000 1.908 83 A HA -0.156 4.167 4.320 0.004 0.000 0.218 83 A C 2.387 180.051 177.584 0.134 0.000 1.181 83 A CA 1.096 53.241 52.037 0.179 0.000 0.627 83 A CB -0.767 18.366 19.000 0.222 0.000 0.818 83 A HN 0.203 nan 8.150 nan 0.000 0.445 84 I N -1.328 119.255 120.570 0.021 0.000 2.252 84 I HA -0.195 3.977 4.170 0.004 0.000 0.245 84 I C 2.670 178.741 176.117 -0.076 0.000 1.102 84 I CA 1.488 62.747 61.300 -0.069 0.000 1.385 84 I CB -0.256 37.700 38.000 -0.074 0.000 1.064 84 I HN 0.329 nan 8.210 nan 0.000 0.414 85 R N 1.104 121.580 120.500 -0.040 0.000 2.081 85 R HA -0.198 4.144 4.340 0.004 0.000 0.235 85 R C 2.123 178.427 176.300 0.007 0.000 1.131 85 R CA 1.653 57.736 56.100 -0.027 0.000 0.960 85 R CB -0.070 30.207 30.300 -0.037 0.000 0.856 85 R HN 0.352 nan 8.270 nan 0.000 0.436 86 E N -0.270 119.960 120.200 0.050 0.000 2.110 86 E HA -0.191 4.161 4.350 0.004 0.000 0.193 86 E C 1.848 178.552 176.600 0.173 0.000 0.988 86 E CA 1.357 57.822 56.400 0.109 0.000 0.804 86 E CB -0.065 29.678 29.700 0.073 0.000 0.745 86 E HN 0.470 nan 8.360 nan 0.000 0.458 87 A N 0.843 123.670 122.820 0.012 0.000 1.832 87 A HA -0.103 4.219 4.320 0.004 0.000 0.214 87 A C 2.130 179.520 177.584 -0.324 0.000 1.204 87 A CA 0.991 52.635 52.037 -0.654 0.000 0.606 87 A CB -0.652 17.251 19.000 -1.830 0.000 0.849 87 A HN 0.136 nan 8.150 nan 0.000 0.445 88 L N -0.635 120.466 121.223 -0.203 0.000 2.291 88 L HA -0.050 4.292 4.340 0.004 0.000 0.214 88 L C 2.045 178.949 176.870 0.055 0.000 1.120 88 L CA 0.420 55.249 54.840 -0.018 0.000 0.799 88 L CB -0.276 41.773 42.059 -0.016 0.000 0.925 88 L HN 0.244 nan 8.230 nan 0.000 0.446 89 V N -1.226 118.711 119.914 0.038 0.000 2.721 89 V HA -0.028 4.094 4.120 0.004 0.000 0.236 89 V C 1.700 177.844 176.094 0.083 0.000 1.116 89 V CA 0.980 63.316 62.300 0.061 0.000 1.148 89 V CB -0.050 31.797 31.823 0.039 0.000 0.886 89 V HN 0.224 nan 8.190 nan 0.000 0.490 90 D N 0.066 120.518 120.400 0.087 0.000 2.224 90 D HA -0.068 4.575 4.640 0.004 0.000 0.205 90 D C 1.528 177.915 176.300 0.145 0.000 0.965 90 D CA 0.957 55.018 54.000 0.101 0.000 0.852 90 D CB 0.046 40.901 40.800 0.092 0.000 0.947 90 D HN 0.427 nan 8.370 nan 0.000 0.494 91 Q N -0.132 119.791 119.800 0.206 0.000 2.263 91 Q HA 0.423 4.765 4.340 0.004 0.000 0.337 91 Q C 1.008 177.185 176.000 0.296 0.000 0.906 91 Q CA -0.351 55.622 55.803 0.283 0.000 1.124 91 Q CB 1.276 30.293 28.738 0.464 0.000 1.255 91 Q HN 0.067 nan 8.270 nan 0.000 0.435 92 A N 0.834 123.772 122.820 0.197 0.000 1.903 92 A HA -0.294 4.029 4.320 0.004 0.000 0.219 92 A C 1.979 179.669 177.584 0.176 0.000 1.191 92 A CA 2.152 54.297 52.037 0.180 0.000 0.638 92 A CB -0.105 18.974 19.000 0.131 0.000 0.823 92 A HN 0.387 nan 8.150 nan 0.000 0.451 93 E N -0.181 120.098 120.200 0.132 0.000 2.046 93 E HA 0.028 4.381 4.350 0.004 0.000 0.190 93 E C 2.073 178.700 176.600 0.046 0.000 0.982 93 E CA 1.486 57.935 56.400 0.082 0.000 0.800 93 E CB -0.545 29.193 29.700 0.063 0.000 0.756 93 E HN 0.465 nan 8.360 nan 0.000 0.449 94 A N -0.468 122.377 122.820 0.042 0.000 1.978 94 A HA -0.137 4.185 4.320 0.004 0.000 0.220 94 A C 1.476 178.910 177.584 -0.250 0.000 1.170 94 A CA 1.268 53.242 52.037 -0.105 0.000 0.636 94 A CB -0.628 18.298 19.000 -0.123 0.000 0.810 94 A HN 0.335 nan 8.150 nan 0.000 0.448 95 F N -0.154 119.806 119.950 0.016 0.000 2.730 95 F HA 0.169 4.698 4.527 0.004 0.000 0.295 95 F C 1.747 177.619 175.800 0.120 0.000 1.143 95 F CA 0.487 58.508 58.000 0.034 0.000 1.367 95 F CB 0.497 39.500 39.000 0.005 0.000 0.970 95 F HN 0.244 nan 8.300 nan 0.000 0.514 96 S N -1.615 114.148 115.700 0.104 0.000 2.559 96 S HA 0.311 4.784 4.470 0.004 0.000 0.226 96 S C 1.041 175.510 174.600 -0.218 0.000 1.000 96 S CA -0.184 57.997 58.200 -0.032 0.000 0.948 96 S CB -0.212 62.979 63.200 -0.016 0.000 0.870 96 S HN 0.160 nan 8.310 nan 0.000 0.497 97 G N 1.514 110.226 108.800 -0.148 0.000 2.594 97 G HA2 0.471 4.434 3.960 0.004 0.000 0.243 97 G HA3 0.471 4.434 3.960 0.004 0.000 0.243 97 G C -0.138 174.636 174.900 -0.209 0.000 1.229 97 G CA -0.800 44.197 45.100 -0.171 0.000 0.843 97 G HN 0.489 nan 8.290 nan 0.000 0.578 98 R N -0.277 120.110 120.500 -0.188 0.000 2.608 98 R HA 0.578 4.920 4.340 0.004 0.000 0.255 98 R C 0.713 176.967 176.300 -0.077 0.000 1.086 98 R CA -0.381 55.629 56.100 -0.150 0.000 1.125 98 R CB 0.780 30.974 30.300 -0.176 0.000 1.193 98 R HN 0.574 nan 8.270 nan 0.000 0.553 99 G N -0.777 107.999 108.800 -0.041 0.000 2.528 99 G HA2 0.342 4.305 3.960 0.004 0.000 0.289 99 G HA3 0.342 4.305 3.960 0.004 0.000 0.289 99 G C 0.872 175.755 174.900 -0.028 0.000 1.192 99 G CA -0.069 45.021 45.100 -0.016 0.000 0.921 99 G HN 0.580 nan 8.290 nan 0.000 0.512 100 K N -0.153 120.234 120.400 -0.021 0.000 2.113 100 K HA -0.088 4.234 4.320 0.004 0.000 0.208 100 K C 2.310 178.901 176.600 -0.015 0.000 1.047 100 K CA 1.834 58.105 56.287 -0.026 0.000 0.928 100 K CB -0.922 31.562 32.500 -0.026 0.000 0.716 100 K HN 0.564 nan 8.250 nan 0.000 0.446 101 I N 0.373 120.951 120.570 0.014 0.000 2.315 101 I HA -0.243 3.929 4.170 0.004 0.000 0.251 101 I C 2.574 178.696 176.117 0.009 0.000 1.125 101 I CA 1.342 62.668 61.300 0.044 0.000 1.392 101 I CB -0.030 38.024 38.000 0.090 0.000 1.065 101 I HN 0.408 nan 8.210 nan 0.000 0.424 102 A N -0.246 122.559 122.820 -0.024 0.000 2.348 102 A HA 0.317 4.639 4.320 0.004 0.000 0.224 102 A C 0.608 178.151 177.584 -0.069 0.000 1.227 102 A CA -0.028 51.979 52.037 -0.050 0.000 0.885 102 A CB 0.072 19.030 19.000 -0.070 0.000 0.933 102 A HN 0.092 nan 8.150 nan 0.000 0.506 103 V N 1.360 121.235 119.914 -0.064 0.000 2.370 103 V HA 0.221 4.343 4.120 0.004 0.000 0.279 103 V C 0.063 176.113 176.094 -0.074 0.000 1.029 103 V CA -0.567 61.688 62.300 -0.076 0.000 0.870 103 V CB 1.427 33.208 31.823 -0.071 0.000 0.984 103 V HN 0.137 nan 8.190 nan 0.000 0.451 104 V N 4.008 123.871 119.914 -0.085 0.000 2.614 104 V HA 0.151 4.273 4.120 0.004 0.000 0.291 104 V C 0.257 176.297 176.094 -0.090 0.000 1.049 104 V CA -0.178 62.071 62.300 -0.085 0.000 1.038 104 V CB 1.381 33.145 31.823 -0.099 0.000 0.980 104 V HN 0.904 nan 8.190 nan 0.000 0.481 105 D N 6.912 127.272 120.400 -0.067 0.000 2.317 105 D HA 0.298 4.941 4.640 0.004 0.000 0.234 105 D C -1.502 174.764 176.300 -0.057 0.000 1.112 105 D CA -2.208 51.771 54.000 -0.036 0.000 0.840 105 D CB 2.145 42.961 40.800 0.027 0.000 1.078 105 D HN 0.232 nan 8.370 nan 0.000 0.486 106 P HA 0.033 nan 4.420 nan 0.000 0.227 106 P C 1.893 179.053 177.300 -0.233 0.000 1.161 106 P CA 0.187 63.043 63.100 -0.406 0.000 0.788 106 P CB 0.684 31.768 31.700 -1.028 0.000 0.822 107 I N -1.402 119.115 120.570 -0.089 0.000 2.248 107 I HA -0.263 3.909 4.170 0.004 0.000 0.248 107 I C 2.092 178.150 176.117 -0.097 0.000 1.107 107 I CA 1.818 63.085 61.300 -0.055 0.000 1.373 107 I CB -0.440 37.558 38.000 -0.003 0.000 1.055 107 I HN -0.136 nan 8.210 nan 0.000 0.418 108 F N -0.365 119.536 119.950 -0.082 0.000 2.437 108 F HA -0.004 4.526 4.527 0.004 0.000 0.288 108 F C 2.376 178.143 175.800 -0.056 0.000 1.085 108 F CA 0.691 58.657 58.000 -0.056 0.000 1.430 108 F CB 0.134 39.105 39.000 -0.048 0.000 1.120 108 F HN -0.076 nan 8.300 nan 0.000 0.556 109 Q N -0.355 119.504 119.800 0.098 0.000 2.246 109 Q HA 0.308 4.651 4.340 0.004 0.000 0.222 109 Q C 0.658 176.651 176.000 -0.012 0.000 0.851 109 Q CA 0.240 56.069 55.803 0.044 0.000 0.945 109 Q CB 1.305 30.064 28.738 0.036 0.000 1.122 109 Q HN 0.329 nan 8.270 nan 0.000 0.508 110 G N 0.682 109.430 108.800 -0.087 0.000 2.860 110 G HA2 -0.291 3.672 3.960 0.004 0.000 0.553 110 G HA3 -0.291 3.672 3.960 0.004 0.000 0.553 110 G C -0.878 173.884 174.900 -0.229 0.000 1.439 110 G CA -0.731 44.298 45.100 -0.118 0.000 0.879 110 G HN 0.189 nan 8.290 nan 0.000 0.545 111 Y N 0.279 120.639 120.300 0.099 0.000 2.316 111 Y HA 0.511 5.063 4.550 0.004 0.000 0.324 111 Y C 1.762 177.784 175.900 0.204 0.000 1.267 111 Y CA 1.133 59.316 58.100 0.138 0.000 1.311 111 Y CB 1.436 40.066 38.460 0.284 0.000 1.267 111 Y HN 1.844 nan 8.280 nan 0.000 0.516 112 G N -0.287 108.778 108.800 0.443 0.000 2.981 112 G HA2 -0.316 3.646 3.960 0.004 0.000 0.199 112 G HA3 -0.316 3.646 3.960 0.004 0.000 0.199 112 G C 0.870 175.905 174.900 0.225 0.000 1.586 112 G CA 0.230 45.534 45.100 0.341 0.000 1.162 112 G HN 0.764 nan 8.290 nan 0.000 0.538 113 V N 2.623 122.621 119.914 0.141 0.000 2.427 113 V HA 0.063 4.186 4.120 0.004 0.000 0.248 113 V C 2.626 178.758 176.094 0.062 0.000 1.051 113 V CA 2.547 64.916 62.300 0.114 0.000 1.048 113 V CB -0.475 31.402 31.823 0.089 0.000 0.666 113 V HN 0.558 nan 8.190 nan 0.000 0.456 114 I N -0.543 120.019 120.570 -0.012 0.000 2.127 114 I HA -0.224 3.948 4.170 0.004 0.000 0.241 114 I C 2.380 178.367 176.117 -0.217 0.000 1.075 114 I CA 2.194 63.389 61.300 -0.176 0.000 1.334 114 I CB -0.582 37.206 38.000 -0.353 0.000 1.040 114 I HN 0.302 nan 8.210 nan 0.000 0.405 115 F N 1.040 121.056 119.950 0.110 0.000 2.146 115 F HA -0.147 4.382 4.527 0.004 0.000 0.298 115 F C 2.682 178.541 175.800 0.097 0.000 1.096 115 F CA 1.170 59.228 58.000 0.098 0.000 1.275 115 F CB -1.163 37.892 39.000 0.092 0.000 1.008 115 F HN -0.003 nan 8.300 nan 0.000 0.480 116 A N 0.710 123.688 122.820 0.262 0.000 1.892 116 A HA -0.267 4.056 4.320 0.004 0.000 0.218 116 A C 2.150 179.832 177.584 0.163 0.000 1.188 116 A CA 2.286 54.441 52.037 0.195 0.000 0.631 116 A CB -0.942 18.169 19.000 0.185 0.000 0.822 116 A HN 0.381 nan 8.150 nan 0.000 0.447 117 N N 0.043 118.815 118.700 0.121 0.000 2.120 117 N HA -0.100 4.642 4.740 0.004 0.000 0.188 117 N C 1.868 177.466 175.510 0.146 0.000 1.024 117 N CA 1.460 54.571 53.050 0.101 0.000 0.852 117 N CB -1.020 37.488 38.487 0.034 0.000 1.003 117 N HN 0.484 nan 8.380 nan 0.000 0.424 118 G N 1.324 110.202 108.800 0.131 0.000 2.491 118 G HA2 -0.281 3.681 3.960 0.004 0.000 0.218 118 G HA3 -0.281 3.681 3.960 0.004 0.000 0.218 118 G C 1.419 176.468 174.900 0.249 0.000 1.180 118 G CA 0.943 46.157 45.100 0.190 0.000 0.774 118 G HN 0.397 nan 8.290 nan 0.000 0.562 119 E N -0.010 120.316 120.200 0.210 0.000 2.110 119 E HA -0.073 4.279 4.350 0.004 0.000 0.193 119 E C 2.761 179.459 176.600 0.165 0.000 0.988 119 E CA 0.512 57.018 56.400 0.176 0.000 0.804 119 E CB -0.114 29.677 29.700 0.153 0.000 0.745 119 E HN 0.336 nan 8.360 nan 0.000 0.458 120 R N -0.171 120.433 120.500 0.174 0.000 2.081 120 R HA -0.158 4.185 4.340 0.004 0.000 0.235 120 R C 2.049 178.469 176.300 0.201 0.000 1.131 120 R CA 1.399 57.596 56.100 0.162 0.000 0.960 120 R CB -0.331 30.058 30.300 0.149 0.000 0.856 120 R HN 0.294 nan 8.270 nan 0.000 0.436 121 W N 1.885 123.217 121.300 0.054 0.000 2.358 121 W HA -0.120 4.543 4.660 0.004 0.000 0.303 121 W C 2.013 178.575 176.519 0.071 0.000 1.208 121 W CA 1.245 58.621 57.345 0.051 0.000 1.274 121 W CB -0.081 29.400 29.460 0.034 0.000 1.138 121 W HN -0.100 nan 8.180 nan 0.000 0.515 122 R N -0.186 120.401 120.500 0.144 0.000 2.096 122 R HA -0.105 4.237 4.340 0.004 0.000 0.235 122 R C 2.370 178.633 176.300 -0.063 0.000 1.127 122 R CA 1.492 57.574 56.100 -0.030 0.000 0.968 122 R CB -0.994 29.371 30.300 0.109 0.000 0.861 122 R HN 0.220 nan 8.270 nan 0.000 0.440 123 A N 1.332 124.163 122.820 0.019 0.000 1.902 123 A HA -0.156 4.167 4.320 0.004 0.000 0.217 123 A C 2.127 179.744 177.584 0.055 0.000 1.181 123 A CA 1.054 53.114 52.037 0.040 0.000 0.623 123 A CB -0.447 18.588 19.000 0.058 0.000 0.818 123 A HN 0.253 nan 8.150 nan 0.000 0.443 124 L N -0.614 120.626 121.223 0.028 0.000 2.046 124 L HA -0.086 4.256 4.340 0.004 0.000 0.208 124 L C 2.454 179.352 176.870 0.047 0.000 1.077 124 L CA 2.243 57.140 54.840 0.095 0.000 0.747 124 L CB -0.378 41.710 42.059 0.048 0.000 0.896 124 L HN 0.379 nan 8.230 nan 0.000 0.432 125 R N -0.352 120.014 120.500 -0.224 0.000 2.096 125 R HA -0.162 4.181 4.340 0.004 0.000 0.235 125 R C 2.494 178.719 176.300 -0.125 0.000 1.127 125 R CA 1.892 57.804 56.100 -0.313 0.000 0.968 125 R CB -0.323 29.566 30.300 -0.684 0.000 0.861 125 R HN 0.411 nan 8.270 nan 0.000 0.440 126 R N 0.032 120.501 120.500 -0.053 0.000 2.057 126 R HA -0.098 4.245 4.340 0.004 0.000 0.229 126 R C 2.141 178.477 176.300 0.059 0.000 1.136 126 R CA 1.634 57.732 56.100 -0.002 0.000 0.952 126 R CB -1.949 28.361 30.300 0.017 0.000 0.848 126 R HN 0.508 nan 8.270 nan 0.000 0.430 127 F N 2.374 122.320 119.950 -0.005 0.000 2.236 127 F HA -0.232 4.298 4.527 0.004 0.000 0.302 127 F C 2.381 178.196 175.800 0.024 0.000 1.073 127 F CA 2.221 60.243 58.000 0.037 0.000 1.336 127 F CB -0.206 38.864 39.000 0.115 0.000 1.040 127 F HN 0.298 nan 8.300 nan 0.000 0.507 128 S N -0.203 115.453 115.700 -0.073 0.000 2.470 128 S HA -0.048 4.425 4.470 0.004 0.000 0.225 128 S C 1.517 175.962 174.600 -0.258 0.000 1.006 128 S CA 0.570 58.620 58.200 -0.251 0.000 0.934 128 S CB -0.664 62.496 63.200 -0.066 0.000 0.778 128 S HN 0.284 nan 8.310 nan 0.000 0.517 129 L N 2.088 123.205 121.223 -0.176 0.000 2.650 129 L HA 0.448 4.790 4.340 0.004 0.000 0.235 129 L C 1.287 178.064 176.870 -0.155 0.000 1.149 129 L CA -0.032 54.719 54.840 -0.149 0.000 0.887 129 L CB -1.381 40.616 42.059 -0.103 0.000 1.021 129 L HN 0.413 nan 8.230 nan 0.000 0.441 130 A N -0.706 121.989 122.820 -0.209 0.000 2.445 130 A HA 0.395 4.717 4.320 0.004 0.000 0.242 130 A C 1.018 178.501 177.584 -0.168 0.000 1.075 130 A CA 0.187 52.116 52.037 -0.180 0.000 0.777 130 A CB -0.137 18.727 19.000 -0.227 0.000 1.013 130 A HN 0.427 nan 8.150 nan 0.000 0.493 131 T N 0.040 114.520 114.554 -0.124 0.000 2.698 131 T HA 0.277 4.630 4.350 0.004 0.000 0.295 131 T C 1.310 175.942 174.700 -0.114 0.000 1.007 131 T CA -0.271 61.762 62.100 -0.111 0.000 0.980 131 T CB 0.210 69.029 68.868 -0.082 0.000 1.036 131 T HN 0.441 nan 8.240 nan 0.000 0.526 132 M N 0.059 119.598 119.600 -0.101 0.000 2.254 132 M HA 0.074 4.556 4.480 0.004 0.000 0.265 132 M C 1.718 177.976 176.300 -0.069 0.000 1.066 132 M CA 1.162 56.407 55.300 -0.092 0.000 1.123 132 M CB -1.520 31.028 32.600 -0.086 0.000 1.388 132 M HN 0.864 nan 8.290 nan 0.000 0.425 133 R N 1.995 122.461 120.500 -0.056 0.000 2.215 133 R HA 0.355 4.697 4.340 0.004 0.000 0.337 133 R C 0.060 176.336 176.300 -0.040 0.000 1.010 133 R CA -0.336 55.741 56.100 -0.039 0.000 0.871 133 R CB -0.941 29.342 30.300 -0.029 0.000 1.134 133 R HN 0.448 nan 8.270 nan 0.000 0.477 140 R N 1.136 121.656 120.500 0.034 0.000 2.854 140 R HA 0.715 5.057 4.340 0.004 0.000 0.271 140 R C -0.002 176.308 176.300 0.017 0.000 0.994 140 R CA 0.184 56.298 56.100 0.024 0.000 0.945 140 R CB 1.846 32.161 30.300 0.026 0.000 1.194 140 R HN 0.435 nan 8.270 nan 0.000 0.476 141 S N 0.334 116.037 115.700 0.005 0.000 2.584 141 S HA 0.044 4.516 4.470 0.004 0.000 0.270 141 S C 1.318 175.911 174.600 -0.012 0.000 1.346 141 S CA -0.693 57.500 58.200 -0.011 0.000 1.018 141 S CB 1.288 64.477 63.200 -0.017 0.000 0.899 141 S HN 0.447 nan 8.310 nan 0.000 0.542 142 V N 1.552 121.445 119.914 -0.035 0.000 2.407 142 V HA -0.159 3.963 4.120 0.004 0.000 0.248 142 V C 2.782 178.855 176.094 -0.035 0.000 1.055 142 V CA 2.320 64.596 62.300 -0.040 0.000 1.049 142 V CB -1.159 30.616 31.823 -0.080 0.000 0.662 142 V HN 1.070 nan 8.190 nan 0.000 0.455 143 E N 0.163 120.341 120.200 -0.037 0.000 2.077 143 E HA -0.258 4.094 4.350 0.004 0.000 0.193 143 E C 2.113 178.705 176.600 -0.013 0.000 0.989 143 E CA 1.589 57.971 56.400 -0.030 0.000 0.800 143 E CB -0.067 29.621 29.700 -0.020 0.000 0.746 143 E HN 0.733 nan 8.360 nan 0.000 0.452 144 E N 0.266 120.465 120.200 -0.001 0.000 2.077 144 E HA -0.183 4.169 4.350 0.004 0.000 0.193 144 E C 2.315 178.930 176.600 0.024 0.000 0.989 144 E CA 0.872 57.280 56.400 0.013 0.000 0.800 144 E CB -0.129 29.580 29.700 0.016 0.000 0.746 144 E HN 0.278 nan 8.360 nan 0.000 0.452 145 R N 0.616 121.132 120.500 0.027 0.000 2.081 145 R HA -0.070 4.273 4.340 0.004 0.000 0.235 145 R C 2.480 178.818 176.300 0.064 0.000 1.131 145 R CA 1.082 57.213 56.100 0.052 0.000 0.960 145 R CB -0.348 29.988 30.300 0.060 0.000 0.856 145 R HN 0.206 nan 8.270 nan 0.000 0.436 146 I N 0.821 121.400 120.570 0.015 0.000 2.315 146 I HA -0.270 3.902 4.170 0.004 0.000 0.248 146 I C 2.460 178.570 176.117 -0.010 0.000 1.117 146 I CA 1.352 62.626 61.300 -0.044 0.000 1.404 146 I CB -0.349 37.527 38.000 -0.206 0.000 1.071 146 I HN 0.251 nan 8.210 nan 0.000 0.419 147 Q N 0.501 120.303 119.800 0.003 0.000 2.084 147 Q HA -0.257 4.085 4.340 0.004 0.000 0.202 147 Q C 2.226 178.272 176.000 0.077 0.000 0.978 147 Q CA 1.658 57.481 55.803 0.034 0.000 0.844 147 Q CB -0.065 28.691 28.738 0.029 0.000 0.898 147 Q HN 0.446 nan 8.270 nan 0.000 0.426 148 E N 0.402 120.647 120.200 0.074 0.000 2.077 148 E HA -0.256 4.096 4.350 0.004 0.000 0.193 148 E C 1.724 178.393 176.600 0.116 0.000 0.989 148 E CA 1.185 57.632 56.400 0.078 0.000 0.800 148 E CB 0.131 29.868 29.700 0.060 0.000 0.746 148 E HN 0.180 nan 8.360 nan 0.000 0.452 149 E N 0.328 120.634 120.200 0.177 0.000 2.110 149 E HA -0.121 4.231 4.350 0.004 0.000 0.193 149 E C 1.703 178.509 176.600 0.344 0.000 0.988 149 E CA 1.309 57.873 56.400 0.274 0.000 0.804 149 E CB -0.239 29.699 29.700 0.398 0.000 0.745 149 E HN 0.342 nan 8.360 nan 0.000 0.458 150 A N 0.515 123.560 122.820 0.375 0.000 1.933 150 A HA -0.175 4.147 4.320 0.004 0.000 0.218 150 A C 2.235 179.949 177.584 0.217 0.000 1.175 150 A CA 1.634 53.892 52.037 0.367 0.000 0.628 150 A CB -0.498 18.678 19.000 0.295 0.000 0.814 150 A HN 0.207 nan 8.150 nan 0.000 0.444 151 R N -0.672 119.923 120.500 0.159 0.000 2.073 151 R HA -0.153 4.189 4.340 0.004 0.000 0.234 151 R C 2.197 178.559 176.300 0.103 0.000 1.134 151 R CA 1.955 58.124 56.100 0.116 0.000 0.952 151 R CB -0.655 29.695 30.300 0.082 0.000 0.850 151 R HN 0.596 nan 8.270 nan 0.000 0.433 152 C N 0.632 119.983 119.300 0.085 0.000 2.413 152 C HA -0.114 4.349 4.460 0.004 0.000 0.277 152 C C 2.514 177.598 174.990 0.156 0.000 1.265 152 C CA 0.362 59.403 59.018 0.038 0.000 1.752 152 C CB -1.112 26.550 27.740 -0.130 0.000 1.998 152 C HN 0.565 nan 8.230 nan 0.000 0.489 153 L N 1.250 122.602 121.223 0.214 0.000 1.976 153 L HA -0.100 4.242 4.340 0.004 0.000 0.209 153 L C 2.550 179.452 176.870 0.053 0.000 1.071 153 L CA 1.929 56.855 54.840 0.142 0.000 0.746 153 L CB -0.942 41.148 42.059 0.051 0.000 0.890 153 L HN 0.177 nan 8.230 nan 0.000 0.432 154 V N 0.094 120.077 119.914 0.115 0.000 2.278 154 V HA -0.399 3.723 4.120 0.004 0.000 0.251 154 V C 2.689 178.906 176.094 0.206 0.000 1.062 154 V CA 2.360 64.792 62.300 0.219 0.000 1.038 154 V CB -0.704 31.271 31.823 0.254 0.000 0.646 154 V HN 0.616 nan 8.190 nan 0.000 0.447 155 E N -0.665 119.616 120.200 0.136 0.000 2.058 155 E HA -0.233 4.119 4.350 0.004 0.000 0.194 155 E C 2.340 178.991 176.600 0.085 0.000 0.997 155 E CA 1.258 57.722 56.400 0.106 0.000 0.801 155 E CB -0.053 29.688 29.700 0.068 0.000 0.746 155 E HN 0.550 nan 8.360 nan 0.000 0.450 156 E N 0.355 120.598 120.200 0.071 0.000 2.118 156 E HA -0.196 4.156 4.350 0.004 0.000 0.195 156 E C 2.231 178.788 176.600 -0.071 0.000 0.992 156 E CA 0.796 57.212 56.400 0.027 0.000 0.804 156 E CB -0.172 29.561 29.700 0.055 0.000 0.741 156 E HN 0.380 nan 8.360 nan 0.000 0.458 157 L N 0.485 121.613 121.223 -0.158 0.000 2.109 157 L HA -0.129 4.213 4.340 0.004 0.000 0.207 157 L C 2.606 179.469 176.870 -0.011 0.000 1.086 157 L CA 0.861 55.491 54.840 -0.349 0.000 0.760 157 L CB -0.273 41.182 42.059 -1.008 0.000 0.910 157 L HN 0.064 nan 8.230 nan 0.000 0.437 158 R N 0.662 121.307 120.500 0.242 0.000 2.080 158 R HA -0.201 4.141 4.340 0.004 0.000 0.236 158 R C 2.148 178.509 176.300 0.102 0.000 1.137 158 R CA 1.408 57.647 56.100 0.231 0.000 0.943 158 R CB -0.571 29.838 30.300 0.182 0.000 0.846 158 R HN 0.317 nan 8.270 nan 0.000 0.431 159 K N 1.076 121.511 120.400 0.058 0.000 2.286 159 K HA -0.123 4.200 4.320 0.004 0.000 0.203 159 K C 2.171 178.778 176.600 0.012 0.000 1.045 159 K CA 1.666 57.971 56.287 0.029 0.000 0.935 159 K CB -0.157 32.356 32.500 0.021 0.000 0.737 159 K HN 0.243 nan 8.250 nan 0.000 0.460 160 S N 0.360 116.059 115.700 -0.003 0.000 2.561 160 S HA -0.008 4.464 4.470 0.004 0.000 0.225 160 S C 0.966 175.575 174.600 0.015 0.000 0.977 160 S CA 0.753 58.942 58.200 -0.019 0.000 0.926 160 S CB -0.382 62.779 63.200 -0.065 0.000 0.769 160 S HN 0.292 nan 8.310 nan 0.000 0.533 161 K N 0.436 120.865 120.400 0.047 0.000 3.177 161 K HA -0.094 4.229 4.320 0.004 0.000 0.266 161 K C 1.495 178.130 176.600 0.058 0.000 0.937 161 K CA 1.205 57.527 56.287 0.058 0.000 0.702 161 K CB -3.036 29.485 32.500 0.034 0.000 1.365 161 K HN 2.166 nan 8.250 nan 0.000 0.466 162 G N -2.865 105.987 108.800 0.085 0.000 2.155 162 G HA2 0.150 4.113 3.960 0.004 0.000 0.257 162 G HA3 0.150 4.113 3.960 0.004 0.000 0.257 162 G C 0.814 175.733 174.900 0.032 0.000 0.983 162 G CA 1.257 46.404 45.100 0.078 0.000 0.676 162 G HN 2.493 nan 8.290 nan 0.000 0.528 163 A N -0.435 122.394 122.820 0.015 0.000 2.386 163 A HA 0.646 4.968 4.320 0.004 0.000 0.246 163 A C 0.820 178.390 177.584 -0.024 0.000 1.089 163 A CA -0.074 51.957 52.037 -0.010 0.000 0.790 163 A CB 0.348 19.336 19.000 -0.020 0.000 1.042 163 A HN 0.855 nan 8.150 nan 0.000 0.497 164 L N 1.417 122.615 121.223 -0.041 0.000 2.361 164 L HA 0.329 4.671 4.340 0.004 0.000 0.278 164 L C -0.580 176.241 176.870 -0.081 0.000 1.113 164 L CA -0.238 54.565 54.840 -0.062 0.000 0.849 164 L CB 0.138 42.162 42.059 -0.058 0.000 1.155 164 L HN 0.682 nan 8.230 nan 0.000 0.452 165 L N 1.007 122.166 121.223 -0.106 0.000 2.303 165 L HA 0.660 5.003 4.340 0.004 0.000 0.256 165 L C -0.601 176.134 176.870 -0.225 0.000 1.034 165 L CA -0.765 53.985 54.840 -0.149 0.000 0.832 165 L CB 1.195 43.164 42.059 -0.151 0.000 1.403 165 L HN 0.240 nan 8.230 nan 0.000 0.419 166 D N 0.698 120.938 120.400 -0.266 0.000 2.329 166 D HA 0.158 4.800 4.640 0.004 0.000 0.232 166 D C -0.038 176.007 176.300 -0.425 0.000 1.088 166 D CA -0.267 53.513 54.000 -0.367 0.000 0.835 166 D CB 1.200 41.825 40.800 -0.291 0.000 1.078 166 D HN 0.789 nan 8.370 nan 0.000 0.495 167 N N 2.217 120.584 118.700 -0.556 0.000 2.521 167 N HA -0.093 4.649 4.740 0.004 0.000 0.188 167 N C 1.092 176.161 175.510 -0.736 0.000 1.146 167 N CA 0.124 52.715 53.050 -0.765 0.000 0.893 167 N CB -0.111 37.700 38.487 -1.127 0.000 0.975 167 N HN 0.196 nan 8.380 nan 0.000 0.451 168 T N 1.091 115.333 114.554 -0.520 0.000 2.622 168 T HA -0.123 4.230 4.350 0.004 0.000 0.266 168 T C 1.587 175.897 174.700 -0.650 0.000 1.047 168 T CA 1.051 62.839 62.100 -0.520 0.000 1.159 168 T CB -0.302 68.312 68.868 -0.423 0.000 0.863 168 T HN 0.160 nan 8.240 nan 0.000 0.422 169 L N 1.057 121.998 121.223 -0.470 0.000 2.046 169 L HA 0.061 4.404 4.340 0.004 0.000 0.208 169 L C 2.226 178.906 176.870 -0.317 0.000 1.077 169 L CA 1.451 56.085 54.840 -0.344 0.000 0.747 169 L CB -1.321 40.601 42.059 -0.228 0.000 0.896 169 L HN 0.211 nan 8.230 nan 0.000 0.432 170 L N -1.150 119.827 121.223 -0.409 0.000 2.012 170 L HA -0.212 4.130 4.340 0.004 0.000 0.210 170 L C 2.311 179.027 176.870 -0.257 0.000 1.073 170 L CA 1.891 56.470 54.840 -0.435 0.000 0.748 170 L CB -0.880 40.827 42.059 -0.586 0.000 0.891 170 L HN 0.168 nan 8.230 nan 0.000 0.431 171 F N -0.630 119.125 119.950 -0.324 0.000 2.234 171 F HA -0.124 4.404 4.527 0.001 0.000 0.299 171 F C 2.644 178.364 175.800 -0.133 0.000 1.087 171 F CA 1.022 58.879 58.000 -0.240 0.000 1.340 171 F CB -1.341 37.569 39.000 -0.149 0.000 1.031 171 F HN 0.266 nan 8.300 nan 0.000 0.500 172 H N -0.720 118.292 119.070 -0.097 0.000 2.387 172 H HA -0.056 4.503 4.556 0.004 0.000 0.299 172 H C 2.421 177.698 175.328 -0.085 0.000 1.090 172 H CA 1.221 57.104 56.048 -0.276 0.000 1.332 172 H CB -0.729 28.746 29.762 -0.478 0.000 1.386 172 H HN 0.081 nan 8.280 nan 0.000 0.516 173 S N 0.701 116.454 115.700 0.089 0.000 2.356 173 S HA -0.096 4.377 4.470 0.004 0.000 0.223 173 S C 2.350 177.114 174.600 0.274 0.000 1.032 173 S CA 1.274 59.615 58.200 0.236 0.000 1.005 173 S CB -0.302 62.882 63.200 -0.028 0.000 0.867 173 S HN 0.601 nan 8.310 nan 0.000 0.449 174 I N 1.456 122.039 120.570 0.023 0.000 2.252 174 I HA -0.140 4.032 4.170 0.004 0.000 0.245 174 I C 2.429 178.654 176.117 0.179 0.000 1.102 174 I CA 1.827 63.131 61.300 0.008 0.000 1.385 174 I CB -1.277 36.476 38.000 -0.412 0.000 1.064 174 I HN 0.337 nan 8.210 nan 0.000 0.414 175 T N -1.622 113.034 114.554 0.170 0.000 2.857 175 T HA -0.023 4.330 4.350 0.004 0.000 0.266 175 T C 1.983 176.909 174.700 0.376 0.000 1.048 175 T CA 1.369 63.653 62.100 0.307 0.000 1.139 175 T CB -0.632 68.376 68.868 0.234 0.000 0.874 175 T HN 0.394 nan 8.240 nan 0.000 0.455 176 S N 2.037 118.005 115.700 0.447 0.000 2.368 176 S HA -0.111 4.362 4.470 0.004 0.000 0.225 176 S C 2.172 177.181 174.600 0.681 0.000 1.030 176 S CA 1.078 59.679 58.200 0.668 0.000 0.999 176 S CB -0.627 62.942 63.200 0.614 0.000 0.844 176 S HN 0.497 nan 8.310 nan 0.000 0.459 177 N N 1.475 120.566 118.700 0.653 0.000 2.149 177 N HA -0.052 4.690 4.740 0.004 0.000 0.188 177 N C 1.536 177.295 175.510 0.414 0.000 1.019 177 N CA 0.834 54.223 53.050 0.565 0.000 0.857 177 N CB -0.428 38.322 38.487 0.439 0.000 0.997 177 N HN 0.274 nan 8.380 nan 0.000 0.426 178 I N 1.064 121.848 120.570 0.356 0.000 2.163 178 I HA -0.236 3.937 4.170 0.004 0.000 0.243 178 I C 2.045 178.271 176.117 0.182 0.000 1.085 178 I CA 0.881 62.325 61.300 0.240 0.000 1.347 178 I CB -1.096 37.025 38.000 0.202 0.000 1.044 178 I HN 0.067 nan 8.210 nan 0.000 0.408 179 I N 0.922 121.598 120.570 0.177 0.000 2.179 179 I HA -0.256 3.917 4.170 0.004 0.000 0.242 179 I C 2.930 179.152 176.117 0.176 0.000 1.088 179 I CA 1.082 62.411 61.300 0.050 0.000 1.357 179 I CB -1.413 36.465 38.000 -0.203 0.000 1.051 179 I HN 0.271 nan 8.210 nan 0.000 0.409 180 C N 0.269 119.824 119.300 0.425 0.000 2.393 180 C HA -0.212 4.251 4.460 0.004 0.000 0.276 180 C C 3.331 178.601 174.990 0.466 0.000 1.215 180 C CA 1.579 60.984 59.018 0.645 0.000 1.743 180 C CB -1.252 27.059 27.740 0.951 0.000 2.044 180 C HN 0.616 nan 8.230 nan 0.000 0.464 181 S N 0.698 116.598 115.700 0.333 0.000 2.359 181 S HA -0.152 4.321 4.470 0.004 0.000 0.223 181 S C 1.690 176.414 174.600 0.207 0.000 1.039 181 S CA 1.908 60.248 58.200 0.234 0.000 1.042 181 S CB -0.450 62.856 63.200 0.176 0.000 0.915 181 S HN 0.599 nan 8.310 nan 0.000 0.439 182 I N 0.774 121.444 120.570 0.167 0.000 2.361 182 I HA -0.102 4.071 4.170 0.004 0.000 0.251 182 I C 2.163 178.409 176.117 0.214 0.000 1.133 182 I CA 1.004 62.400 61.300 0.160 0.000 1.413 182 I CB -0.350 37.701 38.000 0.085 0.000 1.073 182 I HN 0.282 nan 8.210 nan 0.000 0.424 183 V N -0.443 119.547 119.914 0.126 0.000 2.581 183 V HA -0.054 4.069 4.120 0.004 0.000 0.240 183 V C 1.616 177.685 176.094 -0.042 0.000 1.054 183 V CA 1.174 63.463 62.300 -0.019 0.000 1.076 183 V CB -0.236 31.352 31.823 -0.391 0.000 0.748 183 V HN 0.172 nan 8.190 nan 0.000 0.474 184 F N 0.757 120.866 119.950 0.265 0.000 2.765 184 F HA 0.468 4.997 4.527 0.003 0.000 0.302 184 F C 1.895 177.890 175.800 0.325 0.000 1.111 184 F CA 0.688 58.862 58.000 0.291 0.000 1.359 184 F CB -0.050 39.155 39.000 0.341 0.000 1.097 184 F HN 0.268 nan 8.300 nan 0.000 0.577 185 G N 0.616 109.648 108.800 0.387 0.000 2.284 185 G HA2 -0.306 3.656 3.960 0.004 0.000 0.247 185 G HA3 -0.306 3.656 3.960 0.004 0.000 0.247 185 G C 0.440 175.456 174.900 0.192 0.000 1.012 185 G CA 0.402 45.675 45.100 0.288 0.000 0.618 185 G HN 0.489 nan 8.290 nan 0.000 0.521 186 K N 0.280 120.789 120.400 0.182 0.000 2.502 186 K HA 0.657 4.979 4.320 0.004 0.000 0.257 186 K C 0.384 177.010 176.600 0.043 0.000 0.938 186 K CA -0.712 55.622 56.287 0.078 0.000 0.819 186 K CB 1.779 34.284 32.500 0.009 0.000 1.333 186 K HN 0.560 nan 8.250 nan 0.000 0.434 187 R N 1.261 121.783 120.500 0.036 0.000 2.801 187 R HA 0.222 4.565 4.340 0.004 0.000 0.273 187 R C -1.137 175.111 176.300 -0.087 0.000 1.080 187 R CA -0.220 55.913 56.100 0.055 0.000 1.197 187 R CB 0.257 30.593 30.300 0.060 0.000 1.109 187 R HN 0.444 nan 8.270 nan 0.000 0.535 188 F N -0.661 119.237 119.950 -0.086 0.000 2.497 188 F HA 0.217 4.746 4.527 0.003 0.000 0.331 188 F C 0.178 175.755 175.800 -0.371 0.000 1.060 188 F CA -0.556 57.324 58.000 -0.200 0.000 0.989 188 F CB 1.682 40.498 39.000 -0.307 0.000 1.245 188 F HN 0.653 nan 8.300 nan 0.000 0.486 189 D N -0.138 120.244 120.400 -0.029 0.000 2.256 189 D HA 0.118 4.760 4.640 0.004 0.000 0.250 189 D C 0.499 176.711 176.300 -0.147 0.000 1.093 189 D CA -0.051 53.858 54.000 -0.152 0.000 0.882 189 D CB 0.607 41.380 40.800 -0.045 0.000 1.185 189 D HN 0.307 nan 8.370 nan 0.000 0.437 190 Y N 2.322 122.523 120.300 -0.167 0.000 2.446 190 Y HA -0.094 4.458 4.550 0.003 0.000 0.287 190 Y C 2.254 178.194 175.900 0.068 0.000 1.159 190 Y CA 1.505 59.553 58.100 -0.086 0.000 1.297 190 Y CB -0.950 37.496 38.460 -0.024 0.000 0.974 190 Y HN 0.565 nan 8.280 nan 0.000 0.557 191 K N 0.193 120.702 120.400 0.182 0.000 2.413 191 K HA 0.143 4.465 4.320 0.004 0.000 0.204 191 K C 0.101 176.783 176.600 0.138 0.000 1.041 191 K CA 0.291 56.671 56.287 0.154 0.000 1.082 191 K CB -0.186 32.375 32.500 0.103 0.000 0.871 191 K HN 0.127 nan 8.250 nan 0.000 0.535 192 D N 1.637 122.130 120.400 0.154 0.000 2.472 192 D HA 0.028 4.671 4.640 0.004 0.000 0.248 192 D C -1.794 174.591 176.300 0.142 0.000 1.174 192 D CA -1.794 52.307 54.000 0.169 0.000 0.883 192 D CB 1.748 42.706 40.800 0.265 0.000 1.149 192 D HN 0.079 nan 8.370 nan 0.000 0.488 193 P HA -0.051 nan 4.420 nan 0.000 0.237 193 P C 1.382 178.680 177.300 -0.003 0.000 1.178 193 P CA 0.129 63.260 63.100 0.051 0.000 0.766 193 P CB 0.422 32.153 31.700 0.051 0.000 0.876 194 V N -0.911 118.996 119.914 -0.012 0.000 2.346 194 V HA -0.184 3.938 4.120 0.004 0.000 0.244 194 V C 2.071 177.927 176.094 -0.395 0.000 1.037 194 V CA 1.467 63.660 62.300 -0.178 0.000 1.029 194 V CB -1.235 30.476 31.823 -0.186 0.000 0.663 194 V HN 0.044 nan 8.190 nan 0.000 0.454 195 F N 0.027 119.578 119.950 -0.666 0.000 2.171 195 F HA -0.166 4.363 4.527 0.003 0.000 0.300 195 F C 2.078 177.690 175.800 -0.315 0.000 1.090 195 F CA 1.442 59.006 58.000 -0.726 0.000 1.293 195 F CB 0.002 38.616 39.000 -0.643 0.000 1.013 195 F HN 0.008 nan 8.300 nan 0.000 0.486 196 L N 0.830 121.978 121.223 -0.126 0.000 2.141 196 L HA -0.140 4.202 4.340 0.004 0.000 0.209 196 L C 2.953 179.698 176.870 -0.208 0.000 1.094 196 L CA 2.026 56.782 54.840 -0.141 0.000 0.763 196 L CB -2.121 39.925 42.059 -0.020 0.000 0.908 196 L HN 0.283 nan 8.230 nan 0.000 0.437 197 R N 0.593 120.968 120.500 -0.209 0.000 2.090 197 R HA -0.100 4.242 4.340 0.004 0.000 0.228 197 R C 2.095 178.222 176.300 -0.288 0.000 1.110 197 R CA 1.454 57.433 56.100 -0.202 0.000 0.973 197 R CB -1.401 28.805 30.300 -0.156 0.000 0.869 197 R HN 0.460 nan 8.270 nan 0.000 0.440 198 L N -0.863 120.140 121.223 -0.368 0.000 2.156 198 L HA 0.140 4.482 4.340 0.004 0.000 0.208 198 L C 2.027 178.642 176.870 -0.425 0.000 1.095 198 L CA 1.372 55.980 54.840 -0.387 0.000 0.770 198 L CB -0.710 41.160 42.059 -0.314 0.000 0.914 198 L HN 0.130 nan 8.230 nan 0.000 0.439 199 L N 0.422 121.367 121.223 -0.463 0.000 2.127 199 L HA -0.184 4.158 4.340 0.004 0.000 0.211 199 L C 2.205 178.972 176.870 -0.172 0.000 1.089 199 L CA 1.879 56.550 54.840 -0.281 0.000 0.757 199 L CB -1.329 40.563 42.059 -0.277 0.000 0.899 199 L HN 0.516 nan 8.230 nan 0.000 0.434 200 D N -1.613 118.655 120.400 -0.220 0.000 2.120 200 D HA -0.147 4.495 4.640 0.004 0.000 0.202 200 D C 2.143 178.306 176.300 -0.229 0.000 0.972 200 D CA 0.513 54.415 54.000 -0.162 0.000 0.837 200 D CB 0.103 40.817 40.800 -0.142 0.000 0.989 200 D HN 0.106 nan 8.370 nan 0.000 0.469 201 L N -0.247 120.749 121.223 -0.377 0.000 1.971 201 L HA -0.162 4.180 4.340 0.004 0.000 0.215 201 L C 1.889 178.404 176.870 -0.593 0.000 1.072 201 L CA 1.879 56.387 54.840 -0.552 0.000 0.758 201 L CB -0.905 40.646 42.059 -0.847 0.000 0.889 201 L HN 0.123 nan 8.230 nan 0.000 0.433 202 F N -2.264 117.367 119.950 -0.532 0.000 2.293 202 F HA -0.066 4.464 4.527 0.004 0.000 0.297 202 F C 1.638 177.010 175.800 -0.714 0.000 1.089 202 F CA 0.663 58.206 58.000 -0.761 0.000 1.377 202 F CB -0.130 38.076 39.000 -1.323 0.000 1.051 202 F HN 0.040 nan 8.300 nan 0.000 0.511 203 F N -0.801 119.095 119.950 -0.090 0.000 2.727 203 F HA 0.177 4.707 4.527 0.005 0.000 0.302 203 F C 1.012 176.761 175.800 -0.085 0.000 1.107 203 F CA -0.554 57.364 58.000 -0.137 0.000 1.277 203 F CB -0.695 38.153 39.000 -0.254 0.000 1.079 203 F HN -0.253 nan 8.300 nan 0.000 0.594 204 Q N 1.715 121.558 119.800 0.072 0.000 2.271 204 Q HA 0.167 4.510 4.340 0.004 0.000 0.273 204 Q C 0.018 176.018 176.000 0.000 0.000 1.051 204 Q CA 0.143 55.970 55.803 0.039 0.000 0.901 204 Q CB 0.619 29.361 28.738 0.008 0.000 1.174 204 Q HN 0.106 nan 8.270 nan 0.000 0.385 205 S N 4.347 120.019 115.700 -0.046 0.000 2.572 205 S HA 0.524 4.997 4.470 0.004 0.000 0.279 205 S C -0.583 173.940 174.600 -0.129 0.000 1.341 205 S CA -0.277 57.814 58.200 -0.181 0.000 1.043 205 S CB 0.019 63.145 63.200 -0.123 0.000 0.887 205 S HN 0.532 nan 8.310 nan 0.000 0.516 206 F N -1.017 118.811 119.950 -0.204 0.000 2.643 206 F HA 0.827 5.356 4.527 0.004 0.000 0.314 206 F C -0.288 175.392 175.800 -0.200 0.000 1.096 206 F CA -1.232 56.555 58.000 -0.355 0.000 0.953 206 F CB 1.091 39.532 39.000 -0.931 0.000 1.345 206 F HN 0.484 nan 8.300 nan 0.000 0.468 207 S N 1.023 116.811 115.700 0.147 0.000 2.568 207 S HA 0.869 5.341 4.470 0.004 0.000 0.293 207 S C -1.542 173.235 174.600 0.295 0.000 1.089 207 S CA -0.770 57.513 58.200 0.138 0.000 0.945 207 S CB 1.935 65.167 63.200 0.054 0.000 1.077 207 S HN 0.745 nan 8.310 nan 0.000 0.485 208 L N 1.870 123.200 121.223 0.178 0.000 2.333 208 L HA 0.580 4.922 4.340 0.004 0.000 0.280 208 L C -0.701 176.230 176.870 0.101 0.000 1.004 208 L CA -0.460 54.488 54.840 0.180 0.000 0.820 208 L CB 1.473 43.635 42.059 0.173 0.000 1.247 208 L HN 0.688 nan 8.230 nan 0.000 0.416 209 I N 2.054 122.686 120.570 0.103 0.000 2.353 209 I HA 0.447 4.619 4.170 0.004 0.000 0.293 209 I C 0.283 176.445 176.117 0.074 0.000 0.992 209 I CA 0.181 61.527 61.300 0.076 0.000 1.268 209 I CB 1.664 39.706 38.000 0.070 0.000 1.387 209 I HN 0.571 nan 8.210 nan 0.000 0.478 210 S N 3.748 119.489 115.700 0.069 0.000 2.667 210 S HA 0.798 5.270 4.470 0.004 0.000 0.292 210 S C -0.741 173.909 174.600 0.083 0.000 1.126 210 S CA -0.481 57.766 58.200 0.078 0.000 0.881 210 S CB 1.771 65.018 63.200 0.079 0.000 1.132 210 S HN 0.708 nan 8.310 nan 0.000 0.492 211 S N 0.869 116.627 115.700 0.097 0.000 2.627 211 S HA 0.544 5.016 4.470 0.004 0.000 0.283 211 S C 0.299 175.005 174.600 0.176 0.000 1.127 211 S CA -0.659 57.615 58.200 0.124 0.000 0.863 211 S CB 0.993 64.252 63.200 0.098 0.000 1.121 211 S HN 0.793 nan 8.310 nan 0.000 0.479 212 F N 2.416 122.393 119.950 0.046 0.000 2.186 212 F HA -0.001 4.528 4.527 0.004 0.000 0.299 212 F C 2.493 178.333 175.800 0.066 0.000 1.090 212 F CA 2.026 60.058 58.000 0.054 0.000 1.307 212 F CB -0.429 38.597 39.000 0.043 0.000 1.019 212 F HN 0.764 nan 8.300 nan 0.000 0.489 213 S N -1.008 114.757 115.700 0.108 0.000 2.368 213 S HA -0.233 4.239 4.470 0.004 0.000 0.225 213 S C 2.266 176.853 174.600 -0.021 0.000 1.030 213 S CA 1.334 59.523 58.200 -0.017 0.000 0.999 213 S CB -1.151 62.087 63.200 0.064 0.000 0.844 213 S HN 0.459 nan 8.310 nan 0.000 0.459 214 S N 1.586 117.304 115.700 0.030 0.000 2.356 214 S HA -0.183 4.290 4.470 0.004 0.000 0.223 214 S C 2.225 176.883 174.600 0.095 0.000 1.032 214 S CA 1.502 59.749 58.200 0.077 0.000 1.005 214 S CB -0.634 62.610 63.200 0.074 0.000 0.867 214 S HN 0.710 nan 8.310 nan 0.000 0.449 215 Q N 0.072 119.885 119.800 0.020 0.000 2.096 215 Q HA -0.103 4.239 4.340 0.004 0.000 0.204 215 Q C 2.290 178.247 176.000 -0.072 0.000 0.982 215 Q CA 1.763 57.562 55.803 -0.007 0.000 0.850 215 Q CB -0.453 28.277 28.738 -0.013 0.000 0.901 215 Q HN 0.467 nan 8.270 nan 0.000 0.422 216 V N 0.483 120.251 119.914 -0.243 0.000 2.407 216 V HA -0.233 3.889 4.120 0.004 0.000 0.248 216 V C 1.879 177.974 176.094 0.002 0.000 1.055 216 V CA 1.641 63.808 62.300 -0.221 0.000 1.049 216 V CB -0.569 31.006 31.823 -0.415 0.000 0.662 216 V HN 0.282 nan 8.190 nan 0.000 0.455 217 F N 0.923 120.844 119.950 -0.048 0.000 2.186 217 F HA -0.140 4.389 4.527 0.004 0.000 0.299 217 F C 2.357 178.246 175.800 0.149 0.000 1.090 217 F CA 1.820 59.871 58.000 0.084 0.000 1.307 217 F CB 0.005 39.042 39.000 0.061 0.000 1.019 217 F HN 0.198 nan 8.300 nan 0.000 0.489 218 E N 0.414 120.718 120.200 0.172 0.000 2.051 218 E HA -0.243 4.110 4.350 0.004 0.000 0.192 218 E C 2.288 178.895 176.600 0.011 0.000 0.991 218 E CA 1.692 58.160 56.400 0.113 0.000 0.799 218 E CB -0.402 29.383 29.700 0.142 0.000 0.748 218 E HN 0.433 nan 8.360 nan 0.000 0.449 219 L N 0.109 121.339 121.223 0.012 0.000 2.079 219 L HA -0.202 4.140 4.340 0.004 0.000 0.210 219 L C 2.450 179.303 176.870 -0.028 0.000 1.081 219 L CA 0.993 55.828 54.840 -0.008 0.000 0.752 219 L CB -0.371 41.691 42.059 0.005 0.000 0.896 219 L HN 0.168 nan 8.230 nan 0.000 0.433 220 F N 0.014 119.832 119.950 -0.220 0.000 2.206 220 F HA -0.150 4.380 4.527 0.004 0.000 0.298 220 F C 2.638 178.249 175.800 -0.314 0.000 1.090 220 F CA 1.399 59.232 58.000 -0.280 0.000 1.323 220 F CB -0.282 38.489 39.000 -0.382 0.000 1.028 220 F HN -0.118 nan 8.300 nan 0.000 0.492 221 S N -0.277 115.147 115.700 -0.460 0.000 2.370 221 S HA 0.006 4.479 4.470 0.004 0.000 0.226 221 S C 1.802 176.256 174.600 -0.244 0.000 1.033 221 S CA 1.625 59.610 58.200 -0.358 0.000 1.011 221 S CB -0.929 62.215 63.200 -0.093 0.000 0.852 221 S HN 0.860 nan 8.310 nan 0.000 0.457 222 G N -0.686 107.962 108.800 -0.253 0.000 2.194 222 G HA2 -0.201 3.761 3.960 0.004 0.000 0.236 222 G HA3 -0.201 3.761 3.960 0.004 0.000 0.236 222 G C -0.012 174.541 174.900 -0.578 0.000 0.987 222 G CA -0.096 44.751 45.100 -0.422 0.000 0.635 222 G HN 0.421 nan 8.290 nan 0.000 0.520 223 F N 0.019 119.932 119.950 -0.062 0.000 2.551 223 F HA 0.772 5.301 4.527 0.004 0.000 0.316 223 F C 0.096 175.912 175.800 0.027 0.000 1.089 223 F CA -1.312 56.675 58.000 -0.021 0.000 0.915 223 F CB 1.680 40.661 39.000 -0.032 0.000 1.186 223 F HN -0.081 nan 8.300 nan 0.000 0.456 224 L N 2.826 124.198 121.223 0.249 0.000 2.350 224 L HA 0.350 4.693 4.340 0.004 0.000 0.275 224 L C 1.362 178.370 176.870 0.229 0.000 1.099 224 L CA -0.110 54.862 54.840 0.220 0.000 0.808 224 L CB 1.160 43.356 42.059 0.228 0.000 1.149 224 L HN 0.632 nan 8.230 nan 0.000 0.442 225 K N 2.106 122.638 120.400 0.219 0.000 2.097 225 K HA -0.150 4.172 4.320 0.004 0.000 0.205 225 K C -0.061 176.688 176.600 0.247 0.000 1.050 225 K CA 1.068 57.475 56.287 0.200 0.000 0.938 225 K CB -0.044 32.565 32.500 0.182 0.000 0.718 225 K HN 0.509 nan 8.250 nan 0.000 0.442 226 Y N 0.549 120.949 120.300 0.166 0.000 2.359 226 Y HA 0.271 4.823 4.550 0.004 0.000 0.334 226 Y C -0.904 175.159 175.900 0.272 0.000 1.058 226 Y CA -0.737 57.475 58.100 0.186 0.000 1.244 226 Y CB 0.238 38.782 38.460 0.140 0.000 1.187 226 Y HN -0.103 nan 8.280 nan 0.000 0.510 227 F N 7.585 127.285 119.950 -0.416 0.000 2.619 227 F HA 0.550 5.080 4.527 0.004 0.000 0.308 227 F C -2.576 172.975 175.800 -0.414 0.000 1.097 227 F CA -2.604 55.069 58.000 -0.545 0.000 0.953 227 F CB 1.758 40.633 39.000 -0.208 0.000 1.287 227 F HN 0.423 nan 8.300 nan 0.000 0.446 228 P HA 0.170 nan 4.420 nan 0.000 0.263 228 P C 0.211 177.502 177.300 -0.015 0.000 1.175 228 P CA 1.975 64.878 63.100 -0.328 0.000 0.761 228 P CB 0.424 31.843 31.700 -0.469 0.000 0.794 229 G N 2.082 110.905 108.800 0.039 0.000 2.143 229 G HA2 -0.292 3.670 3.960 0.004 0.000 0.249 229 G HA3 -0.292 3.670 3.960 0.004 0.000 0.249 229 G C 0.870 175.866 174.900 0.159 0.000 0.981 229 G CA 0.574 45.717 45.100 0.071 0.000 0.665 229 G HN 0.614 nan 8.290 nan 0.000 0.528 230 T N -3.264 111.382 114.554 0.154 0.000 3.088 230 T HA 0.146 4.498 4.350 0.004 0.000 0.259 230 T C 0.882 175.634 174.700 0.087 0.000 1.122 230 T CA 1.012 63.197 62.100 0.143 0.000 1.095 230 T CB 0.192 69.160 68.868 0.167 0.000 0.930 230 T HN 0.502 nan 8.240 nan 0.000 0.508 231 H N 1.479 120.506 119.070 -0.073 0.000 2.640 231 H HA 0.540 5.098 4.556 0.004 0.000 0.297 231 H C 1.607 176.775 175.328 -0.267 0.000 1.073 231 H CA 0.042 55.941 56.048 -0.247 0.000 1.305 231 H CB 1.228 30.643 29.762 -0.579 0.000 1.404 231 H HN 0.283 nan 8.280 nan 0.000 0.459 232 R N 3.769 124.253 120.500 -0.025 0.000 2.200 232 R HA -0.135 4.208 4.340 0.004 0.000 0.234 232 R C 1.971 178.348 176.300 0.129 0.000 1.127 232 R CA 1.756 57.942 56.100 0.142 0.000 0.989 232 R CB -0.969 29.349 30.300 0.030 0.000 0.869 232 R HN 0.759 nan 8.270 nan 0.000 0.459 233 Q N -0.144 119.713 119.800 0.095 0.000 2.135 233 Q HA -0.111 4.231 4.340 0.004 0.000 0.204 233 Q C 2.142 178.005 176.000 -0.229 0.000 0.981 233 Q CA 1.741 57.515 55.803 -0.048 0.000 0.856 233 Q CB -0.285 28.385 28.738 -0.113 0.000 0.902 233 Q HN 0.706 nan 8.270 nan 0.000 0.425 234 I N 0.026 120.302 120.570 -0.489 0.000 2.300 234 I HA -0.320 3.852 4.170 0.004 0.000 0.252 234 I C 1.306 177.089 176.117 -0.557 0.000 1.119 234 I CA 1.481 62.407 61.300 -0.625 0.000 1.384 234 I CB -0.190 37.248 38.000 -0.938 0.000 1.062 234 I HN 0.277 nan 8.210 nan 0.000 0.426 235 Y N -0.866 119.359 120.300 -0.125 0.000 2.500 235 Y HA 0.099 4.651 4.550 0.004 0.000 0.270 235 Y C 2.337 178.186 175.900 -0.084 0.000 1.134 235 Y CA -0.055 57.988 58.100 -0.096 0.000 1.293 235 Y CB -0.466 37.950 38.460 -0.072 0.000 1.063 235 Y HN -0.025 nan 8.280 nan 0.000 0.534 236 R N 0.960 121.475 120.500 0.024 0.000 2.159 236 R HA -0.246 4.096 4.340 0.004 0.000 0.249 236 R C 0.754 177.030 176.300 -0.041 0.000 1.136 236 R CA 2.151 58.243 56.100 -0.012 0.000 0.951 236 R CB -0.149 30.126 30.300 -0.043 0.000 0.876 236 R HN 0.336 nan 8.270 nan 0.000 0.440 237 N N -0.294 118.348 118.700 -0.098 0.000 2.171 237 N HA 0.038 4.780 4.740 0.004 0.000 0.212 237 N C 1.268 176.702 175.510 -0.126 0.000 1.184 237 N CA -0.061 52.916 53.050 -0.121 0.000 0.888 237 N CB 0.639 39.017 38.487 -0.183 0.000 1.038 237 N HN 0.237 nan 8.380 nan 0.000 0.517 238 L N 0.734 121.898 121.223 -0.098 0.000 2.044 238 L HA -0.140 4.202 4.340 0.004 0.000 0.205 238 L C 1.911 178.769 176.870 -0.020 0.000 1.075 238 L CA 1.399 56.183 54.840 -0.093 0.000 0.747 238 L CB 0.154 42.188 42.059 -0.041 0.000 0.903 238 L HN 0.017 nan 8.230 nan 0.000 0.435 239 Q N -0.269 119.544 119.800 0.022 0.000 2.119 239 Q HA -0.197 4.145 4.340 0.004 0.000 0.201 239 Q C 2.035 178.068 176.000 0.055 0.000 0.972 239 Q CA 1.486 57.318 55.803 0.047 0.000 0.847 239 Q CB -0.116 28.654 28.738 0.053 0.000 0.903 239 Q HN 0.499 nan 8.270 nan 0.000 0.433 240 E N 0.327 120.549 120.200 0.036 0.000 2.077 240 E HA -0.177 4.175 4.350 0.004 0.000 0.193 240 E C 1.819 178.474 176.600 0.092 0.000 0.989 240 E CA 0.950 57.384 56.400 0.056 0.000 0.800 240 E CB -0.351 29.365 29.700 0.027 0.000 0.746 240 E HN 0.310 nan 8.360 nan 0.000 0.452 241 I N 2.273 122.865 120.570 0.036 0.000 2.142 241 I HA -0.212 3.960 4.170 0.004 0.000 0.240 241 I C 2.146 178.370 176.117 0.179 0.000 1.078 241 I CA 0.950 62.290 61.300 0.067 0.000 1.343 241 I CB -1.436 36.533 38.000 -0.050 0.000 1.046 241 I HN 0.089 nan 8.210 nan 0.000 0.405 242 N N 0.946 119.718 118.700 0.119 0.000 2.037 242 N HA -0.181 4.561 4.740 0.004 0.000 0.196 242 N C 1.836 177.447 175.510 0.167 0.000 1.034 242 N CA 2.240 55.367 53.050 0.129 0.000 0.861 242 N CB -0.439 38.097 38.487 0.083 0.000 1.039 242 N HN 0.340 nan 8.380 nan 0.000 0.427 243 T N 0.571 115.221 114.554 0.160 0.000 2.684 243 T HA -0.151 4.201 4.350 0.004 0.000 0.267 243 T C 1.687 176.499 174.700 0.185 0.000 1.036 243 T CA 1.030 63.223 62.100 0.155 0.000 1.148 243 T CB -0.558 68.387 68.868 0.129 0.000 0.863 243 T HN 0.267 nan 8.240 nan 0.000 0.436 244 F N 1.653 121.657 119.950 0.090 0.000 2.154 244 F HA -0.099 4.430 4.527 0.004 0.000 0.301 244 F C 1.925 177.808 175.800 0.138 0.000 1.087 244 F CA 0.983 59.038 58.000 0.093 0.000 1.274 244 F CB -0.439 38.603 39.000 0.069 0.000 1.009 244 F HN 0.128 nan 8.300 nan 0.000 0.485 245 I N -0.148 120.685 120.570 0.438 0.000 2.202 245 I HA -0.203 3.969 4.170 0.004 0.000 0.242 245 I C 2.820 179.064 176.117 0.211 0.000 1.091 245 I CA 1.200 62.749 61.300 0.415 0.000 1.368 245 I CB -1.530 36.686 38.000 0.359 0.000 1.058 245 I HN 0.279 nan 8.210 nan 0.000 0.410 246 G N 0.722 109.616 108.800 0.157 0.000 2.553 246 G HA2 -0.317 3.646 3.960 0.004 0.000 0.218 246 G HA3 -0.317 3.646 3.960 0.004 0.000 0.218 246 G C 1.536 176.491 174.900 0.092 0.000 1.195 246 G CA 0.914 46.093 45.100 0.132 0.000 0.779 246 G HN 0.443 nan 8.290 nan 0.000 0.577 247 Q N -0.160 119.652 119.800 0.020 0.000 2.084 247 Q HA -0.061 4.282 4.340 0.004 0.000 0.202 247 Q C 2.833 178.820 176.000 -0.021 0.000 0.978 247 Q CA 1.414 57.197 55.803 -0.033 0.000 0.844 247 Q CB -0.296 28.361 28.738 -0.134 0.000 0.898 247 Q HN 0.476 nan 8.270 nan 0.000 0.426 248 S N -0.049 115.621 115.700 -0.051 0.000 2.382 248 S HA -0.119 4.354 4.470 0.004 0.000 0.228 248 S C 1.997 176.799 174.600 0.336 0.000 1.027 248 S CA 0.811 59.091 58.200 0.134 0.000 0.991 248 S CB -0.132 63.193 63.200 0.207 0.000 0.823 248 S HN 0.212 nan 8.310 nan 0.000 0.469 249 V N 1.846 121.886 119.914 0.209 0.000 2.343 249 V HA -0.095 4.027 4.120 0.004 0.000 0.247 249 V C 2.731 178.955 176.094 0.217 0.000 1.051 249 V CA 1.870 64.291 62.300 0.202 0.000 1.036 249 V CB -0.619 31.320 31.823 0.192 0.000 0.654 249 V HN 0.403 nan 8.190 nan 0.000 0.451 250 E N 0.037 120.332 120.200 0.159 0.000 2.077 250 E HA -0.221 4.132 4.350 0.004 0.000 0.193 250 E C 2.206 178.869 176.600 0.106 0.000 0.989 250 E CA 1.332 57.803 56.400 0.117 0.000 0.800 250 E CB -0.295 29.454 29.700 0.082 0.000 0.746 250 E HN 0.533 nan 8.360 nan 0.000 0.452 251 K N -0.484 119.977 120.400 0.102 0.000 2.097 251 K HA -0.169 4.153 4.320 0.004 0.000 0.206 251 K C 2.055 178.669 176.600 0.023 0.000 1.049 251 K CA 1.308 57.617 56.287 0.037 0.000 0.933 251 K CB -0.110 32.390 32.500 0.000 0.000 0.717 251 K HN 0.151 nan 8.250 nan 0.000 0.442 252 H N -0.494 118.609 119.070 0.055 0.000 2.357 252 H HA -0.036 4.523 4.556 0.004 0.000 0.301 252 H C 2.052 177.409 175.328 0.048 0.000 1.082 252 H CA 1.788 57.875 56.048 0.065 0.000 1.342 252 H CB 0.103 29.926 29.762 0.101 0.000 1.389 252 H HN 0.105 nan 8.280 nan 0.000 0.511 253 R N 0.381 120.984 120.500 0.173 0.000 2.081 253 R HA -0.139 4.203 4.340 0.004 0.000 0.235 253 R C 2.318 178.653 176.300 0.058 0.000 1.131 253 R CA 1.143 57.302 56.100 0.098 0.000 0.960 253 R CB -0.257 30.093 30.300 0.085 0.000 0.856 253 R HN 0.355 nan 8.270 nan 0.000 0.436 254 A N 0.023 122.871 122.820 0.046 0.000 1.908 254 A HA -0.156 4.167 4.320 0.004 0.000 0.218 254 A C 1.992 179.582 177.584 0.010 0.000 1.181 254 A CA 2.100 54.150 52.037 0.021 0.000 0.627 254 A CB -0.716 18.291 19.000 0.011 0.000 0.818 254 A HN 0.591 nan 8.150 nan 0.000 0.445 255 T N -1.058 113.496 114.554 0.001 0.000 3.107 255 T HA 0.404 4.756 4.350 0.004 0.000 0.249 255 T C 0.313 175.016 174.700 0.005 0.000 1.096 255 T CA -0.145 61.948 62.100 -0.012 0.000 1.012 255 T CB -0.753 68.082 68.868 -0.054 0.000 0.977 255 T HN 0.249 nan 8.240 nan 0.000 0.527 256 L N 1.181 122.419 121.223 0.026 0.000 2.455 256 L HA 0.513 4.856 4.340 0.004 0.000 0.272 256 L C 0.100 176.981 176.870 0.020 0.000 1.174 256 L CA 0.019 54.879 54.840 0.033 0.000 0.869 256 L CB -0.069 42.015 42.059 0.041 0.000 1.130 256 L HN -0.123 nan 8.230 nan 0.000 0.474 257 D N 1.705 122.117 120.400 0.021 0.000 2.804 257 D HA 0.182 4.824 4.640 0.004 0.000 0.308 257 D C -2.382 173.928 176.300 0.016 0.000 1.371 257 D CA -0.864 53.145 54.000 0.015 0.000 0.823 257 D CB 0.294 41.102 40.800 0.012 0.000 1.126 257 D HN 0.444 nan 8.370 nan 0.000 0.467 258 P HA 0.054 nan 4.420 nan 0.000 0.262 258 P C -0.003 177.303 177.300 0.011 0.000 1.182 258 P CA 0.147 63.256 63.100 0.016 0.000 0.761 258 P CB 0.770 32.475 31.700 0.009 0.000 0.795 259 S N 1.465 117.171 115.700 0.011 0.000 4.139 259 S HA 0.365 4.837 4.470 0.004 0.000 0.215 259 S C 0.845 175.456 174.600 0.019 0.000 1.390 259 S CA -0.189 58.020 58.200 0.015 0.000 0.885 259 S CB -1.518 61.690 63.200 0.012 0.000 1.560 259 S HN 0.735 nan 8.310 nan 0.000 0.449 260 N N 3.016 121.730 118.700 0.024 0.000 2.732 260 N HA 0.566 5.309 4.740 0.004 0.000 0.235 260 N C -3.493 172.042 175.510 0.042 0.000 1.466 260 N CA -0.925 52.143 53.050 0.029 0.000 0.751 260 N CB 1.022 39.523 38.487 0.023 0.000 1.317 260 N HN 0.308 nan 8.380 nan 0.000 0.525 261 P HA 0.342 nan 4.420 nan 0.000 0.300 261 P C 0.325 177.683 177.300 0.096 0.000 1.375 261 P CA -0.408 62.735 63.100 0.072 0.000 0.864 261 P CB 1.302 33.041 31.700 0.064 0.000 0.958 262 R N 2.357 122.927 120.500 0.116 0.000 2.092 262 R HA 0.003 4.346 4.340 0.004 0.000 0.231 262 R C 0.095 176.499 176.300 0.174 0.000 1.119 262 R CA 1.097 57.277 56.100 0.134 0.000 0.970 262 R CB -0.533 29.849 30.300 0.136 0.000 0.864 262 R HN 0.475 nan 8.270 nan 0.000 0.440 263 D N -2.349 118.176 120.400 0.208 0.000 2.992 263 D HA -0.035 4.607 4.640 0.004 0.000 0.349 263 D C 0.093 176.547 176.300 0.257 0.000 1.393 263 D CA -0.813 53.341 54.000 0.256 0.000 0.887 263 D CB -0.285 40.679 40.800 0.274 0.000 1.447 263 D HN -0.126 nan 8.370 nan 0.000 0.524 264 F N 0.555 120.592 119.950 0.144 0.000 2.146 264 F HA 0.049 4.578 4.527 0.004 0.000 0.298 264 F C 1.853 177.589 175.800 -0.107 0.000 1.096 264 F CA 1.261 59.233 58.000 -0.046 0.000 1.275 264 F CB -0.063 38.874 39.000 -0.106 0.000 1.008 264 F HN 0.257 nan 8.300 nan 0.000 0.480 265 I N 1.567 122.117 120.570 -0.032 0.000 2.145 265 I HA -0.322 3.850 4.170 0.004 0.000 0.244 265 I C 1.934 177.992 176.117 -0.097 0.000 1.075 265 I CA 2.477 63.679 61.300 -0.163 0.000 1.332 265 I CB -1.380 36.315 38.000 -0.508 0.000 1.033 265 I HN 0.365 nan 8.210 nan 0.000 0.410 266 D N -0.014 120.366 120.400 -0.033 0.000 2.348 266 D HA -0.057 4.585 4.640 0.004 0.000 0.211 266 D C 1.918 178.171 176.300 -0.079 0.000 0.998 266 D CA 0.280 54.284 54.000 0.007 0.000 0.873 266 D CB -0.590 40.283 40.800 0.123 0.000 0.925 266 D HN 0.119 nan 8.370 nan 0.000 0.524 267 V N 0.392 120.221 119.914 -0.142 0.000 2.332 267 V HA -0.278 3.844 4.120 0.004 0.000 0.248 267 V C 2.246 178.145 176.094 -0.326 0.000 1.055 267 V CA 1.931 64.100 62.300 -0.217 0.000 1.038 267 V CB -0.881 30.787 31.823 -0.258 0.000 0.651 267 V HN 0.374 nan 8.190 nan 0.000 0.450 268 Y N 0.310 120.239 120.300 -0.618 0.000 2.163 268 Y HA -0.177 4.376 4.550 0.004 0.000 0.288 268 Y C 2.190 177.937 175.900 -0.255 0.000 1.136 268 Y CA 1.674 59.461 58.100 -0.521 0.000 1.147 268 Y CB -0.336 37.746 38.460 -0.630 0.000 0.987 268 Y HN 0.146 nan 8.280 nan 0.000 0.509 269 L N -0.337 120.576 121.223 -0.516 0.000 2.046 269 L HA -0.227 4.116 4.340 0.004 0.000 0.208 269 L C 2.339 179.012 176.870 -0.328 0.000 1.077 269 L CA 0.710 55.238 54.840 -0.520 0.000 0.747 269 L CB -0.656 41.292 42.059 -0.186 0.000 0.896 269 L HN 0.316 nan 8.230 nan 0.000 0.432 270 L N 0.313 121.408 121.223 -0.214 0.000 2.046 270 L HA -0.210 4.132 4.340 0.004 0.000 0.208 270 L C 3.263 180.046 176.870 -0.146 0.000 1.077 270 L CA 2.364 57.121 54.840 -0.138 0.000 0.747 270 L CB -1.594 40.413 42.059 -0.086 0.000 0.896 270 L HN 0.217 nan 8.230 nan 0.000 0.432 271 R N -1.134 119.260 120.500 -0.177 0.000 2.081 271 R HA -0.126 4.216 4.340 0.004 0.000 0.235 271 R C 1.902 178.115 176.300 -0.146 0.000 1.131 271 R CA 1.830 57.850 56.100 -0.133 0.000 0.960 271 R CB -1.121 29.111 30.300 -0.113 0.000 0.856 271 R HN 0.276 nan 8.270 nan 0.000 0.436 272 M N 0.684 120.134 119.600 -0.250 0.000 2.159 272 M HA -0.091 4.391 4.480 0.004 0.000 0.263 272 M C 2.159 178.378 176.300 -0.136 0.000 1.063 272 M CA 1.666 56.837 55.300 -0.215 0.000 1.110 272 M CB -0.886 31.491 32.600 -0.371 0.000 1.374 272 M HN 0.644 nan 8.290 nan 0.000 0.411 273 E N 1.068 121.184 120.200 -0.140 0.000 2.110 273 E HA -0.212 4.140 4.350 0.004 0.000 0.193 273 E C 2.163 178.727 176.600 -0.058 0.000 0.988 273 E CA 2.041 58.389 56.400 -0.088 0.000 0.804 273 E CB 0.159 29.811 29.700 -0.080 0.000 0.745 273 E HN 0.524 nan 8.360 nan 0.000 0.458 274 K N 0.903 121.269 120.400 -0.057 0.000 2.103 274 K HA -0.139 4.184 4.320 0.004 0.000 0.207 274 K C 1.193 177.776 176.600 -0.029 0.000 1.048 274 K CA 1.955 58.220 56.287 -0.036 0.000 0.930 274 K CB -1.875 30.606 32.500 -0.031 0.000 0.716 274 K HN 0.571 nan 8.250 nan 0.000 0.444 284 H N -1.419 117.739 119.070 0.147 0.000 2.512 284 H HA 0.058 4.616 4.556 0.004 0.000 0.279 284 H C 2.287 177.627 175.328 0.020 0.000 0.999 284 H CA 1.326 57.408 56.048 0.058 0.000 1.283 284 H CB 0.013 29.841 29.762 0.110 0.000 1.421 284 H HN 0.896 nan 8.280 nan 0.000 0.554 285 H N 0.359 119.567 119.070 0.231 0.000 2.257 285 H HA -0.184 4.374 4.556 0.004 0.000 0.292 285 H C 2.254 177.569 175.328 -0.020 0.000 1.075 285 H CA 2.808 58.982 56.048 0.210 0.000 1.212 285 H CB -1.024 29.055 29.762 0.528 0.000 1.354 285 H HN 0.541 nan 8.280 nan 0.000 0.497 286 Q N 0.601 120.159 119.800 -0.403 0.000 2.392 286 Q HA 0.096 4.439 4.340 0.004 0.000 0.219 286 Q C 2.025 177.830 176.000 -0.325 0.000 0.895 286 Q CA 0.647 56.268 55.803 -0.304 0.000 0.929 286 Q CB -0.530 28.072 28.738 -0.228 0.000 1.077 286 Q HN 0.943 nan 8.270 nan 0.000 0.532 287 N N 0.382 118.836 118.700 -0.410 0.000 2.244 287 N HA -0.028 4.714 4.740 0.004 0.000 0.183 287 N C 1.610 177.006 175.510 -0.190 0.000 1.016 287 N CA 0.862 53.759 53.050 -0.256 0.000 0.866 287 N CB 0.076 38.425 38.487 -0.231 0.000 0.980 287 N HN 0.284 nan 8.380 nan 0.000 0.430 288 L N 1.024 122.133 121.223 -0.190 0.000 2.131 288 L HA -0.119 4.223 4.340 0.004 0.000 0.210 288 L C 2.025 178.774 176.870 -0.202 0.000 1.092 288 L CA 1.319 56.061 54.840 -0.164 0.000 0.759 288 L CB -0.712 41.293 42.059 -0.091 0.000 0.903 288 L HN 0.272 nan 8.230 nan 0.000 0.435 289 I N -0.685 119.723 120.570 -0.270 0.000 2.252 289 I HA -0.319 3.853 4.170 0.004 0.000 0.245 289 I C 2.592 178.607 176.117 -0.170 0.000 1.102 289 I CA 0.811 61.973 61.300 -0.229 0.000 1.385 289 I CB -0.236 37.617 38.000 -0.245 0.000 1.064 289 I HN 0.212 nan 8.210 nan 0.000 0.414 290 L N 0.482 121.648 121.223 -0.095 0.000 2.042 290 L HA -0.246 4.097 4.340 0.004 0.000 0.210 290 L C 2.547 179.395 176.870 -0.036 0.000 1.076 290 L CA 1.981 56.824 54.840 0.005 0.000 0.749 290 L CB -0.488 41.576 42.059 0.009 0.000 0.893 290 L HN 0.309 nan 8.230 nan 0.000 0.432 291 T N -0.672 113.816 114.554 -0.110 0.000 2.701 291 T HA -0.150 4.202 4.350 0.004 0.000 0.263 291 T C 1.970 176.526 174.700 -0.241 0.000 1.040 291 T CA 1.429 63.453 62.100 -0.127 0.000 1.147 291 T CB -0.259 68.537 68.868 -0.120 0.000 0.865 291 T HN 0.150 nan 8.240 nan 0.000 0.426 292 V N 1.611 121.306 119.914 -0.365 0.000 2.282 292 V HA -0.162 3.961 4.120 0.004 0.000 0.249 292 V C 2.492 178.031 176.094 -0.926 0.000 1.057 292 V CA 1.417 63.294 62.300 -0.706 0.000 1.032 292 V CB -0.722 30.599 31.823 -0.838 0.000 0.645 292 V HN 0.288 nan 8.190 nan 0.000 0.447 293 L N 0.099 120.938 121.223 -0.640 0.000 1.990 293 L HA -0.182 4.160 4.340 0.004 0.000 0.213 293 L C 2.647 179.193 176.870 -0.541 0.000 1.072 293 L CA 2.250 56.741 54.840 -0.581 0.000 0.755 293 L CB -0.967 40.965 42.059 -0.212 0.000 0.889 293 L HN 0.324 nan 8.230 nan 0.000 0.432 294 S N -0.692 114.847 115.700 -0.268 0.000 2.359 294 S HA -0.220 4.253 4.470 0.004 0.000 0.223 294 S C 1.842 176.361 174.600 -0.135 0.000 1.039 294 S CA 1.514 59.652 58.200 -0.104 0.000 1.042 294 S CB -0.508 62.747 63.200 0.092 0.000 0.915 294 S HN 0.249 nan 8.310 nan 0.000 0.439 295 L N 0.929 122.034 121.223 -0.197 0.000 1.990 295 L HA -0.090 4.252 4.340 0.004 0.000 0.213 295 L C 2.152 179.010 176.870 -0.021 0.000 1.072 295 L CA 1.741 56.505 54.840 -0.127 0.000 0.755 295 L CB -1.587 40.355 42.059 -0.196 0.000 0.889 295 L HN 0.254 nan 8.230 nan 0.000 0.432 296 F N -1.337 118.446 119.950 -0.278 0.000 2.161 296 F HA -0.210 4.320 4.527 0.005 0.000 0.300 296 F C 2.420 178.033 175.800 -0.312 0.000 1.089 296 F CA 0.551 58.347 58.000 -0.340 0.000 1.282 296 F CB -1.463 37.234 39.000 -0.505 0.000 1.010 296 F HN 0.008 nan 8.300 nan 0.000 0.485 297 F N 0.176 120.080 119.950 -0.077 0.000 2.259 297 F HA -0.009 4.520 4.527 0.003 0.000 0.298 297 F C 2.477 178.319 175.800 0.070 0.000 1.088 297 F CA 0.643 58.580 58.000 -0.107 0.000 1.358 297 F CB -1.375 37.217 39.000 -0.679 0.000 1.040 297 F HN -0.049 nan 8.300 nan 0.000 0.505 298 A N 0.306 123.232 122.820 0.177 0.000 1.908 298 A HA -0.110 4.212 4.320 0.004 0.000 0.218 298 A C 2.606 180.288 177.584 0.164 0.000 1.181 298 A CA 1.929 54.064 52.037 0.164 0.000 0.627 298 A CB -1.559 17.502 19.000 0.101 0.000 0.818 298 A HN 0.394 nan 8.150 nan 0.000 0.445 299 G N -1.605 107.286 108.800 0.151 0.000 2.422 299 G HA2 -0.079 3.883 3.960 0.004 0.000 0.218 299 G HA3 -0.079 3.883 3.960 0.004 0.000 0.218 299 G C 1.536 176.524 174.900 0.146 0.000 1.140 299 G CA 1.547 46.729 45.100 0.137 0.000 0.775 299 G HN 0.429 nan 8.290 nan 0.000 0.545 300 T N 0.594 115.261 114.554 0.189 0.000 2.708 300 T HA -0.094 4.258 4.350 0.004 0.000 0.266 300 T C 2.186 176.978 174.700 0.153 0.000 1.037 300 T CA 1.342 63.571 62.100 0.215 0.000 1.146 300 T CB -0.181 68.907 68.868 0.368 0.000 0.865 300 T HN 0.233 nan 8.240 nan 0.000 0.435 301 E N 0.878 121.191 120.200 0.188 0.000 2.114 301 E HA -0.173 4.179 4.350 0.004 0.000 0.199 301 E C 2.179 178.806 176.600 0.045 0.000 1.008 301 E CA 1.622 58.014 56.400 -0.012 0.000 0.810 301 E CB -0.434 29.358 29.700 0.154 0.000 0.739 301 E HN 0.448 nan 8.360 nan 0.000 0.456 302 T N -0.017 114.583 114.554 0.077 0.000 2.812 302 T HA -0.063 4.289 4.350 0.004 0.000 0.264 302 T C 1.855 176.591 174.700 0.059 0.000 1.042 302 T CA 1.689 63.818 62.100 0.048 0.000 1.140 302 T CB -0.409 68.473 68.868 0.023 0.000 0.870 302 T HN 0.242 nan 8.240 nan 0.000 0.445 303 T N 1.791 116.399 114.554 0.091 0.000 2.635 303 T HA -0.168 4.184 4.350 0.004 0.000 0.267 303 T C 2.290 177.055 174.700 0.110 0.000 1.040 303 T CA 1.680 63.846 62.100 0.110 0.000 1.156 303 T CB -0.658 68.295 68.868 0.141 0.000 0.863 303 T HN 0.429 nan 8.240 nan 0.000 0.430 304 S N 0.614 116.383 115.700 0.115 0.000 2.370 304 S HA -0.180 4.292 4.470 0.004 0.000 0.226 304 S C 2.147 176.863 174.600 0.193 0.000 1.033 304 S CA 1.979 60.270 58.200 0.152 0.000 1.011 304 S CB -0.863 62.483 63.200 0.244 0.000 0.852 304 S HN 0.545 nan 8.310 nan 0.000 0.457 305 T N 1.109 115.767 114.554 0.173 0.000 2.951 305 T HA -0.020 4.332 4.350 0.004 0.000 0.268 305 T C 1.817 176.632 174.700 0.192 0.000 1.073 305 T CA 1.595 63.806 62.100 0.186 0.000 1.134 305 T CB -0.638 68.309 68.868 0.132 0.000 0.884 305 T HN 0.526 nan 8.240 nan 0.000 0.479 306 T N 2.498 117.132 114.554 0.132 0.000 2.737 306 T HA 0.051 4.403 4.350 0.004 0.000 0.265 306 T C 1.965 176.783 174.700 0.197 0.000 1.038 306 T CA 0.855 63.030 62.100 0.125 0.000 1.144 306 T CB -0.417 68.477 68.868 0.043 0.000 0.866 306 T HN 0.262 nan 8.240 nan 0.000 0.434 307 L N 0.492 121.806 121.223 0.152 0.000 2.042 307 L HA -0.099 4.243 4.340 0.004 0.000 0.210 307 L C 2.876 180.004 176.870 0.430 0.000 1.076 307 L CA 1.421 56.346 54.840 0.142 0.000 0.749 307 L CB -0.481 41.359 42.059 -0.366 0.000 0.893 307 L HN 0.159 nan 8.230 nan 0.000 0.432 308 R N -0.754 120.054 120.500 0.515 0.000 2.081 308 R HA -0.237 4.105 4.340 0.004 0.000 0.235 308 R C 2.469 179.111 176.300 0.569 0.000 1.131 308 R CA 1.697 58.211 56.100 0.689 0.000 0.960 308 R CB -0.392 30.206 30.300 0.495 0.000 0.856 308 R HN 0.308 nan 8.270 nan 0.000 0.436 309 Y N 0.450 120.920 120.300 0.283 0.000 2.242 309 Y HA -0.015 4.538 4.550 0.006 0.000 0.291 309 Y C 2.039 178.005 175.900 0.109 0.000 1.137 309 Y CA 1.609 59.802 58.100 0.155 0.000 1.181 309 Y CB -0.611 37.902 38.460 0.088 0.000 0.989 309 Y HN 0.159 nan 8.280 nan 0.000 0.527 310 G N -0.013 108.920 108.800 0.222 0.000 2.491 310 G HA2 -0.328 3.634 3.960 0.004 0.000 0.218 310 G HA3 -0.328 3.634 3.960 0.004 0.000 0.218 310 G C 1.461 176.345 174.900 -0.027 0.000 1.180 310 G CA 1.314 46.461 45.100 0.077 0.000 0.774 310 G HN 0.443 nan 8.290 nan 0.000 0.562 311 F N 0.006 120.091 119.950 0.225 0.000 2.234 311 F HA 0.082 4.608 4.527 -0.002 0.000 0.299 311 F C 2.409 178.119 175.800 -0.150 0.000 1.087 311 F CA 0.672 58.745 58.000 0.122 0.000 1.340 311 F CB -0.451 38.731 39.000 0.305 0.000 1.031 311 F HN 0.106 nan 8.300 nan 0.000 0.500 312 L N -0.050 121.013 121.223 -0.266 0.000 2.042 312 L HA -0.208 4.135 4.340 0.004 0.000 0.210 312 L C 2.148 178.722 176.870 -0.493 0.000 1.076 312 L CA 1.667 56.088 54.840 -0.698 0.000 0.749 312 L CB -0.850 40.679 42.059 -0.883 0.000 0.893 312 L HN 0.143 nan 8.230 nan 0.000 0.432 313 L N -1.559 119.368 121.223 -0.492 0.000 2.042 313 L HA -0.273 4.069 4.340 0.004 0.000 0.210 313 L C 2.529 179.236 176.870 -0.272 0.000 1.076 313 L CA 1.846 56.447 54.840 -0.398 0.000 0.749 313 L CB -0.236 41.565 42.059 -0.431 0.000 0.893 313 L HN 0.371 nan 8.230 nan 0.000 0.432 314 M N -1.007 118.467 119.600 -0.209 0.000 2.254 314 M HA -0.197 4.285 4.480 0.004 0.000 0.265 314 M C 2.159 178.398 176.300 -0.101 0.000 1.066 314 M CA 1.321 56.549 55.300 -0.120 0.000 1.123 314 M CB -0.087 32.478 32.600 -0.059 0.000 1.388 314 M HN 0.238 nan 8.290 nan 0.000 0.425 315 L N -0.074 121.068 121.223 -0.134 0.000 2.079 315 L HA -0.243 4.100 4.340 0.004 0.000 0.210 315 L C 2.448 179.190 176.870 -0.214 0.000 1.081 315 L CA 1.376 56.124 54.840 -0.152 0.000 0.752 315 L CB -0.674 41.278 42.059 -0.177 0.000 0.896 315 L HN 0.315 nan 8.230 nan 0.000 0.433 316 K N -0.247 119.951 120.400 -0.338 0.000 2.296 316 K HA -0.110 4.212 4.320 0.004 0.000 0.200 316 K C 0.012 176.195 176.600 -0.695 0.000 1.048 316 K CA 0.828 56.787 56.287 -0.547 0.000 0.966 316 K CB 0.206 32.266 32.500 -0.732 0.000 0.754 316 K HN 0.233 nan 8.250 nan 0.000 0.466 317 Y N -0.111 120.107 120.300 -0.138 0.000 2.562 317 Y HA 0.272 4.822 4.550 -0.000 0.000 0.363 317 Y C -2.144 173.678 175.900 -0.130 0.000 0.991 317 Y CA -2.349 55.686 58.100 -0.108 0.000 1.121 317 Y CB 1.434 39.719 38.460 -0.291 0.000 1.159 317 Y HN 0.095 nan 8.280 nan 0.000 0.651 318 P HA -0.261 nan 4.420 nan 0.000 0.216 318 P C 1.222 178.578 177.300 0.094 0.000 1.150 318 P CA 2.107 65.248 63.100 0.068 0.000 0.843 318 P CB 0.022 31.767 31.700 0.075 0.000 0.787 319 H N -2.217 116.913 119.070 0.100 0.000 2.457 319 H HA -0.064 4.491 4.556 -0.002 0.000 0.297 319 H C 1.365 176.769 175.328 0.128 0.000 1.092 319 H CA 0.989 57.095 56.048 0.097 0.000 1.309 319 H CB -1.290 28.529 29.762 0.096 0.000 1.382 319 H HN -0.048 nan 8.280 nan 0.000 0.535 320 V N 0.734 120.403 119.914 -0.409 0.000 2.407 320 V HA -0.210 3.912 4.120 0.004 0.000 0.245 320 V C 2.421 178.562 176.094 0.080 0.000 1.041 320 V CA 1.847 64.084 62.300 -0.106 0.000 1.040 320 V CB -0.767 30.985 31.823 -0.120 0.000 0.671 320 V HN 0.576 nan 8.190 nan 0.000 0.455 321 T N 0.289 114.862 114.554 0.031 0.000 2.685 321 T HA -0.286 4.067 4.350 0.004 0.000 0.268 321 T C 1.753 176.507 174.700 0.090 0.000 1.034 321 T CA 2.124 64.269 62.100 0.075 0.000 1.149 321 T CB -0.331 68.569 68.868 0.052 0.000 0.860 321 T HN 0.629 nan 8.240 nan 0.000 0.449 322 E N 0.881 121.124 120.200 0.072 0.000 2.031 322 E HA -0.126 4.227 4.350 0.004 0.000 0.193 322 E C 2.608 179.239 176.600 0.050 0.000 0.994 322 E CA 0.915 57.352 56.400 0.062 0.000 0.800 322 E CB -0.182 29.555 29.700 0.062 0.000 0.752 322 E HN 0.480 nan 8.360 nan 0.000 0.447 323 R N 0.620 121.141 120.500 0.034 0.000 2.120 323 R HA -0.093 4.250 4.340 0.004 0.000 0.234 323 R C 2.457 178.784 176.300 0.045 0.000 1.123 323 R CA 0.994 57.053 56.100 -0.069 0.000 0.975 323 R CB -0.421 29.648 30.300 -0.384 0.000 0.866 323 R HN 0.062 nan 8.270 nan 0.000 0.446 324 V N 1.375 121.413 119.914 0.207 0.000 2.343 324 V HA -0.262 3.860 4.120 0.004 0.000 0.247 324 V C 2.333 178.513 176.094 0.145 0.000 1.051 324 V CA 1.747 64.194 62.300 0.245 0.000 1.036 324 V CB -0.506 31.480 31.823 0.271 0.000 0.654 324 V HN 0.320 nan 8.190 nan 0.000 0.451 325 Q N 0.123 119.987 119.800 0.106 0.000 2.096 325 Q HA -0.230 4.113 4.340 0.004 0.000 0.204 325 Q C 2.559 178.589 176.000 0.050 0.000 0.982 325 Q CA 2.506 58.352 55.803 0.072 0.000 0.850 325 Q CB -0.337 28.438 28.738 0.060 0.000 0.901 325 Q HN 0.746 nan 8.270 nan 0.000 0.422 326 K N 1.008 121.431 120.400 0.038 0.000 2.097 326 K HA -0.190 4.132 4.320 0.004 0.000 0.205 326 K C 1.540 178.158 176.600 0.029 0.000 1.050 326 K CA 1.661 57.959 56.287 0.019 0.000 0.938 326 K CB -0.594 31.903 32.500 -0.004 0.000 0.718 326 K HN 0.399 nan 8.250 nan 0.000 0.442 327 E N -0.460 119.772 120.200 0.054 0.000 2.158 327 E HA -0.003 4.349 4.350 0.004 0.000 0.191 327 E C 1.986 178.638 176.600 0.085 0.000 0.982 327 E CA 0.601 57.047 56.400 0.077 0.000 0.823 327 E CB -0.144 29.633 29.700 0.128 0.000 0.766 327 E HN 0.613 nan 8.360 nan 0.000 0.468 328 I N 1.171 121.791 120.570 0.083 0.000 2.179 328 I HA -0.245 3.927 4.170 0.004 0.000 0.242 328 I C 2.466 178.604 176.117 0.036 0.000 1.088 328 I CA 0.851 62.190 61.300 0.065 0.000 1.357 328 I CB -0.188 37.844 38.000 0.054 0.000 1.051 328 I HN 0.070 nan 8.210 nan 0.000 0.409 329 E N 0.817 121.030 120.200 0.022 0.000 2.049 329 E HA -0.291 4.062 4.350 0.004 0.000 0.198 329 E C 2.186 178.794 176.600 0.013 0.000 1.007 329 E CA 1.646 58.048 56.400 0.003 0.000 0.809 329 E CB -0.371 29.328 29.700 -0.002 0.000 0.749 329 E HN 0.585 nan 8.360 nan 0.000 0.450 330 Q N -0.368 119.446 119.800 0.024 0.000 2.226 330 Q HA -0.084 4.259 4.340 0.004 0.000 0.204 330 Q C 2.085 178.106 176.000 0.036 0.000 0.975 330 Q CA 1.084 56.903 55.803 0.027 0.000 0.866 330 Q CB 0.277 29.032 28.738 0.027 0.000 0.915 330 Q HN 0.102 nan 8.270 nan 0.000 0.440 331 V N -0.982 118.960 119.914 0.047 0.000 3.151 331 V HA 0.024 4.146 4.120 0.004 0.000 0.241 331 V C 1.521 177.650 176.094 0.059 0.000 1.173 331 V CA 0.682 63.017 62.300 0.059 0.000 1.154 331 V CB 0.373 32.246 31.823 0.082 0.000 0.898 331 V HN 0.226 nan 8.190 nan 0.000 0.473 332 I N -0.699 119.903 120.570 0.053 0.000 3.883 332 I HA 0.511 4.684 4.170 0.004 0.000 0.305 332 I C 1.287 177.420 176.117 0.026 0.000 1.247 332 I CA 0.865 62.194 61.300 0.049 0.000 1.350 332 I CB 0.313 38.343 38.000 0.051 0.000 1.194 332 I HN 0.419 nan 8.210 nan 0.000 0.441 333 G N 0.981 109.782 108.800 0.002 0.000 2.782 333 G HA2 -0.272 3.690 3.960 0.004 0.000 0.228 333 G HA3 -0.272 3.690 3.960 0.004 0.000 0.228 333 G C 0.292 175.119 174.900 -0.121 0.000 1.372 333 G CA -0.002 45.069 45.100 -0.049 0.000 0.862 333 G HN 0.123 nan 8.290 nan 0.000 0.547 334 S N -0.479 115.036 115.700 -0.308 0.000 2.577 334 S HA 0.199 4.671 4.470 0.004 0.000 0.219 334 S C 1.398 175.750 174.600 -0.413 0.000 0.962 334 S CA 0.901 58.885 58.200 -0.360 0.000 0.921 334 S CB -0.248 62.724 63.200 -0.381 0.000 0.789 334 S HN 0.586 nan 8.310 nan 0.000 0.497 335 H N 1.530 120.607 119.070 0.012 0.000 2.406 335 H HA 0.231 4.796 4.556 0.014 0.000 0.304 335 H C 1.089 176.426 175.328 0.016 0.000 1.042 335 H CA 0.337 56.392 56.048 0.011 0.000 1.360 335 H CB -0.077 29.691 29.762 0.010 0.000 1.448 335 H HN 0.455 nan 8.280 nan 0.000 0.553 336 R N 2.114 122.682 120.500 0.114 0.000 2.543 336 R HA 0.395 4.737 4.340 0.004 0.000 0.268 336 R C -2.728 173.605 176.300 0.055 0.000 1.067 336 R CA -1.791 54.355 56.100 0.077 0.000 1.142 336 R CB -0.371 29.970 30.300 0.068 0.000 1.110 336 R HN -0.088 nan 8.270 nan 0.000 0.549 337 P HA 0.249 nan 4.420 nan 0.000 0.278 337 P C -2.501 174.827 177.300 0.047 0.000 1.238 337 P CA -1.715 61.414 63.100 0.048 0.000 0.794 337 P CB 0.151 31.882 31.700 0.051 0.000 0.955 338 P HA 0.215 nan 4.420 nan 0.000 0.267 338 P C -0.739 176.607 177.300 0.076 0.000 1.200 338 P CA 0.360 63.484 63.100 0.042 0.000 0.772 338 P CB 0.359 32.026 31.700 -0.055 0.000 0.855 339 A N 2.058 124.959 122.820 0.135 0.000 2.386 339 A HA 0.401 4.723 4.320 0.004 0.000 0.308 339 A C 0.828 178.550 177.584 0.230 0.000 1.128 339 A CA -0.511 51.610 52.037 0.139 0.000 0.789 339 A CB 0.476 19.527 19.000 0.086 0.000 1.325 339 A HN 0.497 nan 8.150 nan 0.000 0.437 340 L N 0.341 121.652 121.223 0.147 0.000 2.079 340 L HA -0.148 4.194 4.340 0.004 0.000 0.210 340 L C 1.392 178.248 176.870 -0.023 0.000 1.081 340 L CA 2.671 57.557 54.840 0.077 0.000 0.752 340 L CB -0.839 41.222 42.059 0.004 0.000 0.896 340 L HN 0.833 nan 8.230 nan 0.000 0.433 341 D N -0.742 119.663 120.400 0.009 0.000 2.309 341 D HA -0.165 4.477 4.640 0.004 0.000 0.212 341 D C 1.594 177.891 176.300 -0.006 0.000 0.968 341 D CA 1.002 54.993 54.000 -0.016 0.000 0.882 341 D CB -0.241 40.561 40.800 0.003 0.000 0.918 341 D HN 0.406 nan 8.370 nan 0.000 0.503 342 D N 0.133 120.574 120.400 0.067 0.000 2.219 342 D HA -0.106 4.537 4.640 0.004 0.000 0.205 342 D C 1.902 178.233 176.300 0.051 0.000 0.970 342 D CA 0.401 54.480 54.000 0.132 0.000 0.851 342 D CB -0.058 40.923 40.800 0.303 0.000 0.943 342 D HN 0.224 nan 8.370 nan 0.000 0.488 343 R N 0.798 121.128 120.500 -0.284 0.000 2.092 343 R HA -0.070 4.272 4.340 0.004 0.000 0.231 343 R C 2.043 178.190 176.300 -0.255 0.000 1.119 343 R CA 1.223 56.934 56.100 -0.647 0.000 0.970 343 R CB -0.071 29.471 30.300 -1.264 0.000 0.864 343 R HN 0.053 nan 8.270 nan 0.000 0.440 344 A N 0.701 123.417 122.820 -0.174 0.000 2.019 344 A HA -0.144 4.178 4.320 0.004 0.000 0.219 344 A C 2.128 179.687 177.584 -0.042 0.000 1.164 344 A CA 2.099 54.079 52.037 -0.096 0.000 0.644 344 A CB -0.525 18.431 19.000 -0.073 0.000 0.805 344 A HN 0.462 nan 8.150 nan 0.000 0.449 345 K N -0.865 119.528 120.400 -0.013 0.000 2.410 345 K HA 0.596 4.918 4.320 0.004 0.000 0.200 345 K C 0.451 177.085 176.600 0.056 0.000 1.023 345 K CA 0.459 56.760 56.287 0.024 0.000 1.149 345 K CB -0.587 31.933 32.500 0.035 0.000 0.859 345 K HN 0.579 nan 8.250 nan 0.000 0.514 346 M N 1.205 120.842 119.600 0.062 0.000 2.693 346 M HA 0.182 4.664 4.480 0.004 0.000 0.224 346 M C -2.102 174.258 176.300 0.100 0.000 1.149 346 M CA -1.545 53.827 55.300 0.120 0.000 0.622 346 M CB 2.023 34.753 32.600 0.217 0.000 1.443 346 M HN -0.085 nan 8.290 nan 0.000 0.431 347 P HA -0.199 nan 4.420 nan 0.000 0.220 347 P C 1.122 178.464 177.300 0.071 0.000 1.148 347 P CA 1.425 64.549 63.100 0.039 0.000 0.803 347 P CB 0.099 31.820 31.700 0.035 0.000 0.782 348 Y N 1.234 121.549 120.300 0.025 0.000 2.242 348 Y HA -0.120 4.438 4.550 0.014 0.000 0.291 348 Y C 2.376 178.308 175.900 0.054 0.000 1.137 348 Y CA 1.998 60.117 58.100 0.033 0.000 1.181 348 Y CB -0.880 37.605 38.460 0.042 0.000 0.989 348 Y HN -0.118 nan 8.280 nan 0.000 0.527 349 T N -0.164 114.488 114.554 0.164 0.000 2.777 349 T HA -0.176 4.176 4.350 0.004 0.000 0.266 349 T C 1.487 176.202 174.700 0.024 0.000 1.040 349 T CA 1.533 63.709 62.100 0.126 0.000 1.141 349 T CB -0.407 68.623 68.868 0.270 0.000 0.868 349 T HN 0.353 nan 8.240 nan 0.000 0.444 350 D N 1.214 121.636 120.400 0.038 0.000 2.104 350 D HA -0.063 4.579 4.640 0.004 0.000 0.194 350 D C 2.289 178.530 176.300 -0.098 0.000 0.994 350 D CA 1.394 55.387 54.000 -0.011 0.000 0.830 350 D CB -0.359 40.405 40.800 -0.059 0.000 0.959 350 D HN 0.355 nan 8.370 nan 0.000 0.452 351 A N 0.004 122.693 122.820 -0.218 0.000 1.933 351 A HA -0.116 4.207 4.320 0.004 0.000 0.218 351 A C 2.594 179.984 177.584 -0.324 0.000 1.175 351 A CA 1.408 53.258 52.037 -0.311 0.000 0.628 351 A CB -0.660 18.227 19.000 -0.189 0.000 0.814 351 A HN 0.217 nan 8.150 nan 0.000 0.444 352 V N -0.049 119.667 119.914 -0.330 0.000 2.427 352 V HA -0.226 3.897 4.120 0.004 0.000 0.248 352 V C 2.358 178.354 176.094 -0.163 0.000 1.051 352 V CA 1.901 64.068 62.300 -0.222 0.000 1.048 352 V CB -0.539 31.159 31.823 -0.209 0.000 0.666 352 V HN 0.579 nan 8.190 nan 0.000 0.456 353 I N -0.895 119.535 120.570 -0.232 0.000 2.286 353 I HA -0.203 3.970 4.170 0.004 0.000 0.245 353 I C 2.450 178.401 176.117 -0.276 0.000 1.104 353 I CA 1.342 62.467 61.300 -0.291 0.000 1.397 353 I CB -0.464 37.380 38.000 -0.259 0.000 1.072 353 I HN 0.334 nan 8.210 nan 0.000 0.417 354 H N 0.341 119.075 119.070 -0.560 0.000 2.289 354 H HA -0.247 4.311 4.556 0.003 0.000 0.296 354 H C 2.141 177.147 175.328 -0.536 0.000 1.091 354 H CA 1.978 57.452 56.048 -0.955 0.000 1.274 354 H CB -0.164 28.264 29.762 -2.222 0.000 1.364 354 H HN 0.192 nan 8.280 nan 0.000 0.490 355 E N 0.503 120.530 120.200 -0.289 0.000 2.118 355 E HA -0.131 4.221 4.350 0.004 0.000 0.195 355 E C 2.094 178.781 176.600 0.144 0.000 0.992 355 E CA 1.017 57.419 56.400 0.003 0.000 0.804 355 E CB -0.350 29.213 29.700 -0.228 0.000 0.741 355 E HN 0.495 nan 8.360 nan 0.000 0.458 356 I N 0.296 120.950 120.570 0.140 0.000 2.226 356 I HA -0.308 3.864 4.170 0.004 0.000 0.245 356 I C 2.394 178.575 176.117 0.107 0.000 1.100 356 I CA 1.291 62.708 61.300 0.195 0.000 1.374 356 I CB -0.236 37.779 38.000 0.026 0.000 1.057 356 I HN 0.225 nan 8.210 nan 0.000 0.413 357 Q N -0.081 119.724 119.800 0.008 0.000 2.137 357 Q HA -0.173 4.169 4.340 0.004 0.000 0.198 357 Q C 2.323 178.256 176.000 -0.112 0.000 0.960 357 Q CA 0.877 56.638 55.803 -0.070 0.000 0.847 357 Q CB -0.153 28.552 28.738 -0.055 0.000 0.915 357 Q HN 0.422 nan 8.270 nan 0.000 0.448 358 R N 0.969 121.472 120.500 0.005 0.000 2.080 358 R HA -0.133 4.209 4.340 0.004 0.000 0.236 358 R C 2.140 178.297 176.300 -0.240 0.000 1.137 358 R CA 1.220 57.245 56.100 -0.125 0.000 0.943 358 R CB -0.186 30.078 30.300 -0.060 0.000 0.846 358 R HN 0.216 nan 8.270 nan 0.000 0.431 359 L N -0.382 120.790 121.223 -0.085 0.000 2.217 359 L HA 0.016 4.358 4.340 0.004 0.000 0.211 359 L C 2.547 179.294 176.870 -0.206 0.000 1.107 359 L CA 0.906 55.743 54.840 -0.005 0.000 0.783 359 L CB -0.515 41.695 42.059 0.252 0.000 0.919 359 L HN 0.446 nan 8.230 nan 0.000 0.442 360 G N -0.661 107.863 108.800 -0.460 0.000 2.440 360 G HA2 -0.333 3.630 3.960 0.004 0.000 0.218 360 G HA3 -0.333 3.630 3.960 0.004 0.000 0.218 360 G C 0.612 175.226 174.900 -0.476 0.000 1.154 360 G CA 0.895 45.448 45.100 -0.912 0.000 0.767 360 G HN 0.514 nan 8.290 nan 0.000 0.552 361 D N -1.159 119.051 120.400 -0.316 0.000 2.686 361 D HA -0.150 4.493 4.640 0.004 0.000 0.235 361 D C 1.388 177.555 176.300 -0.221 0.000 1.160 361 D CA 0.330 54.193 54.000 -0.229 0.000 0.645 361 D CB -1.300 39.449 40.800 -0.085 0.000 1.039 361 D HN 0.347 nan 8.370 nan 0.000 0.423 362 L N -0.473 120.609 121.223 -0.235 0.000 2.395 362 L HA 0.077 4.420 4.340 0.004 0.000 0.218 362 L C 1.295 178.081 176.870 -0.140 0.000 1.130 362 L CA 0.670 55.405 54.840 -0.176 0.000 0.826 362 L CB -0.020 41.947 42.059 -0.153 0.000 0.941 362 L HN 0.258 nan 8.230 nan 0.000 0.451 363 I N 0.330 120.800 120.570 -0.167 0.000 2.859 363 I HA 0.148 4.320 4.170 0.004 0.000 0.296 363 I C -1.562 174.444 176.117 -0.186 0.000 1.300 363 I CA -1.102 60.115 61.300 -0.139 0.000 1.020 363 I CB 0.989 38.912 38.000 -0.128 0.000 1.823 363 I HN -0.148 nan 8.210 nan 0.000 0.599 364 P HA -0.072 nan 4.420 nan 0.000 0.221 364 P C 0.947 177.875 177.300 -0.621 0.000 1.150 364 P CA 1.369 64.207 63.100 -0.437 0.000 0.800 364 P CB 0.077 31.437 31.700 -0.566 0.000 0.787 365 F N -0.344 119.456 119.950 -0.250 0.000 2.641 365 F HA 0.402 4.932 4.527 0.005 0.000 0.302 365 F C 1.799 177.436 175.800 -0.271 0.000 1.098 365 F CA 0.351 58.150 58.000 -0.336 0.000 1.318 365 F CB -0.581 38.078 39.000 -0.568 0.000 1.035 365 F HN 0.007 nan 8.300 nan 0.000 0.551 366 G N 0.585 109.321 108.800 -0.105 0.000 2.682 366 G HA2 -0.238 3.724 3.960 0.004 0.000 0.256 366 G HA3 -0.238 3.724 3.960 0.004 0.000 0.256 366 G C -0.670 174.195 174.900 -0.059 0.000 1.333 366 G CA -0.544 44.499 45.100 -0.094 0.000 0.904 366 G HN 0.051 nan 8.290 nan 0.000 0.569 367 V N 3.132 123.023 119.914 -0.038 0.000 2.370 367 V HA 0.452 4.574 4.120 0.004 0.000 0.279 367 V C -1.564 174.559 176.094 0.047 0.000 1.029 367 V CA -0.961 61.359 62.300 0.033 0.000 0.870 367 V CB 1.523 33.420 31.823 0.123 0.000 0.984 367 V HN 0.679 nan 8.190 nan 0.000 0.451 368 P HA 0.087 nan 4.420 nan 0.000 0.264 368 P C -0.361 177.134 177.300 0.326 0.000 1.183 368 P CA 0.640 63.890 63.100 0.250 0.000 0.763 368 P CB 0.311 32.204 31.700 0.321 0.000 0.807 369 H N -0.694 118.436 119.070 0.100 0.000 2.995 369 H HA 0.609 5.167 4.556 0.004 0.000 0.305 369 H C -0.270 175.063 175.328 0.009 0.000 1.510 369 H CA -0.984 55.092 56.048 0.046 0.000 1.376 369 H CB 1.889 31.689 29.762 0.063 0.000 1.918 369 H HN 0.240 nan 8.280 nan 0.000 0.709 370 T N 0.993 115.622 114.554 0.125 0.000 2.912 370 T HA 0.252 4.604 4.350 0.004 0.000 0.299 370 T C -0.976 173.682 174.700 -0.071 0.000 1.052 370 T CA -0.615 61.481 62.100 -0.006 0.000 0.996 370 T CB 1.534 70.378 68.868 -0.039 0.000 1.070 370 T HN 0.160 nan 8.240 nan 0.000 0.465 371 V N 4.128 123.948 119.914 -0.157 0.000 2.488 371 V HA 0.211 4.334 4.120 0.004 0.000 0.277 371 V C 1.799 177.772 176.094 -0.201 0.000 1.046 371 V CA 0.222 62.348 62.300 -0.291 0.000 0.986 371 V CB 1.382 32.947 31.823 -0.431 0.000 0.989 371 V HN 1.163 nan 8.190 nan 0.000 0.475 372 T N 1.600 116.040 114.554 -0.190 0.000 3.148 372 T HA 0.150 4.503 4.350 0.004 0.000 0.253 372 T C 0.301 174.938 174.700 -0.105 0.000 1.134 372 T CA 0.147 62.173 62.100 -0.124 0.000 1.051 372 T CB -0.212 68.598 68.868 -0.096 0.000 0.959 372 T HN 0.757 nan 8.240 nan 0.000 0.525 373 K N -0.519 119.804 120.400 -0.129 0.000 2.597 373 K HA 0.375 4.697 4.320 0.004 0.000 0.282 373 K C -2.225 174.315 176.600 -0.100 0.000 0.975 373 K CA -1.041 55.192 56.287 -0.090 0.000 0.867 373 K CB 0.590 33.052 32.500 -0.063 0.000 1.465 373 K HN -0.253 nan 8.250 nan 0.000 0.417 374 D N 1.959 122.323 120.400 -0.061 0.000 2.472 374 D HA 0.109 4.752 4.640 0.004 0.000 0.248 374 D C -0.664 175.615 176.300 -0.035 0.000 1.174 374 D CA 0.711 54.684 54.000 -0.044 0.000 0.883 374 D CB 0.836 41.626 40.800 -0.017 0.000 1.149 374 D HN 0.445 nan 8.370 nan 0.000 0.488 375 T N 2.969 117.503 114.554 -0.033 0.000 2.848 375 T HA 0.255 4.607 4.350 0.004 0.000 0.285 375 T C 0.048 174.813 174.700 0.109 0.000 0.995 375 T CA -0.749 61.352 62.100 0.001 0.000 0.970 375 T CB 1.663 70.453 68.868 -0.130 0.000 0.976 375 T HN 0.150 nan 8.240 nan 0.000 0.441 376 Q N 2.012 121.897 119.800 0.142 0.000 2.279 376 Q HA 0.520 4.862 4.340 0.004 0.000 0.256 376 Q C -1.357 174.833 176.000 0.316 0.000 0.937 376 Q CA -0.307 55.603 55.803 0.179 0.000 0.933 376 Q CB 0.998 29.799 28.738 0.105 0.000 1.189 376 Q HN 0.563 nan 8.270 nan 0.000 0.417 377 F N 2.532 122.574 119.950 0.153 0.000 2.617 377 F HA 0.301 4.830 4.527 0.004 0.000 0.325 377 F C -0.307 175.585 175.800 0.153 0.000 1.179 377 F CA -0.564 57.551 58.000 0.192 0.000 0.965 377 F CB 0.898 40.083 39.000 0.308 0.000 1.232 377 F HN 0.595 nan 8.300 nan 0.000 0.461 378 R N 3.809 124.043 120.500 -0.443 0.000 3.502 378 R HA -0.226 4.117 4.340 0.004 0.000 0.266 378 R C 0.983 177.081 176.300 -0.336 0.000 1.077 378 R CA 0.995 56.882 56.100 -0.356 0.000 0.718 378 R CB -1.947 28.158 30.300 -0.325 0.000 1.120 378 R HN 1.491 nan 8.270 nan 0.000 0.457 379 G N -2.125 106.518 108.800 -0.262 0.000 2.176 379 G HA2 -0.354 3.608 3.960 0.004 0.000 0.253 379 G HA3 -0.354 3.608 3.960 0.004 0.000 0.253 379 G C -0.052 174.602 174.900 -0.410 0.000 0.979 379 G CA 0.599 45.487 45.100 -0.352 0.000 0.641 379 G HN 0.459 nan 8.290 nan 0.000 0.530 380 Y N -1.507 118.848 120.300 0.092 0.000 2.686 380 Y HA 0.719 5.271 4.550 0.004 0.000 0.330 380 Y C 0.402 176.376 175.900 0.123 0.000 1.082 380 Y CA -1.429 56.737 58.100 0.109 0.000 1.158 380 Y CB 1.805 40.349 38.460 0.139 0.000 1.333 380 Y HN 0.076 nan 8.280 nan 0.000 0.519 381 V N 2.431 122.522 119.914 0.296 0.000 2.555 381 V HA 0.418 4.540 4.120 0.004 0.000 0.302 381 V C -0.588 175.586 176.094 0.135 0.000 1.038 381 V CA -0.842 61.567 62.300 0.181 0.000 0.887 381 V CB 1.711 33.601 31.823 0.111 0.000 0.991 381 V HN 0.475 nan 8.190 nan 0.000 0.434 382 I N 6.054 126.674 120.570 0.085 0.000 2.354 382 I HA 0.384 4.557 4.170 0.004 0.000 0.286 382 I C -2.529 173.556 176.117 -0.053 0.000 1.007 382 I CA -2.033 59.263 61.300 -0.006 0.000 1.167 382 I CB 2.076 40.048 38.000 -0.046 0.000 1.320 382 I HN 0.387 nan 8.210 nan 0.000 0.458 383 P HA 0.029 nan 4.420 nan 0.000 0.271 383 P C -0.471 176.777 177.300 -0.086 0.000 1.218 383 P CA -0.521 62.547 63.100 -0.054 0.000 0.780 383 P CB 0.547 32.222 31.700 -0.042 0.000 0.901 384 K N 3.134 123.486 120.400 -0.079 0.000 2.578 384 K HA -0.202 4.121 4.320 0.004 0.000 0.279 384 K C 0.463 177.009 176.600 -0.089 0.000 0.983 384 K CA 0.826 57.060 56.287 -0.088 0.000 1.078 384 K CB -0.441 32.022 32.500 -0.062 0.000 0.852 384 K HN 0.450 nan 8.250 nan 0.000 0.490 385 N N 0.658 119.297 118.700 -0.102 0.000 2.936 385 N HA -0.163 4.579 4.740 0.004 0.000 0.236 385 N C -0.960 174.491 175.510 -0.098 0.000 0.930 385 N CA 1.583 54.578 53.050 -0.091 0.000 0.966 385 N CB -1.708 36.737 38.487 -0.070 0.000 1.090 385 N HN 0.683 nan 8.380 nan 0.000 0.592 386 T N 2.224 116.707 114.554 -0.118 0.000 2.888 386 T HA 0.122 4.474 4.350 0.004 0.000 0.301 386 T C 0.709 175.329 174.700 -0.133 0.000 1.001 386 T CA 0.037 62.058 62.100 -0.132 0.000 1.147 386 T CB 0.923 69.704 68.868 -0.144 0.000 0.931 386 T HN 0.053 nan 8.240 nan 0.000 0.541 387 E N 1.470 121.583 120.200 -0.144 0.000 2.360 387 E HA 0.350 4.702 4.350 0.004 0.000 0.269 387 E C -0.675 175.801 176.600 -0.206 0.000 1.022 387 E CA -0.361 55.954 56.400 -0.141 0.000 0.887 387 E CB 0.750 30.367 29.700 -0.138 0.000 0.990 387 E HN 0.235 nan 8.360 nan 0.000 0.426 388 V N 4.443 124.287 119.914 -0.117 0.000 2.531 388 V HA 0.278 4.401 4.120 0.004 0.000 0.301 388 V C -0.827 175.275 176.094 0.013 0.000 1.034 388 V CA -0.643 61.596 62.300 -0.100 0.000 0.865 388 V CB 1.013 32.874 31.823 0.064 0.000 0.995 388 V HN 0.591 nan 8.190 nan 0.000 0.424 389 F N 5.869 125.772 119.950 -0.079 0.000 2.371 389 F HA 0.403 4.933 4.527 0.004 0.000 0.363 389 F C -2.185 173.546 175.800 -0.116 0.000 1.122 389 F CA -2.395 55.556 58.000 -0.081 0.000 1.129 389 F CB 1.853 40.827 39.000 -0.044 0.000 1.173 389 F HN 0.301 nan 8.300 nan 0.000 0.489 390 P HA 0.100 nan 4.420 nan 0.000 0.283 390 P C -0.348 176.922 177.300 -0.050 0.000 1.412 390 P CA -0.196 62.860 63.100 -0.074 0.000 0.912 390 P CB 1.001 32.596 31.700 -0.176 0.000 1.132 391 V N 5.856 125.757 119.914 -0.022 0.000 2.302 391 V HA 0.010 4.132 4.120 0.004 0.000 0.244 391 V C 1.883 177.907 176.094 -0.118 0.000 1.160 391 V CA 0.386 62.639 62.300 -0.079 0.000 1.127 391 V CB -0.699 31.105 31.823 -0.032 0.000 1.253 391 V HN 0.546 nan 8.190 nan 0.000 0.496 392 L N 2.535 123.665 121.223 -0.155 0.000 2.131 392 L HA -0.128 4.214 4.340 0.004 0.000 0.210 392 L C 2.595 179.386 176.870 -0.132 0.000 1.092 392 L CA 1.501 56.255 54.840 -0.144 0.000 0.759 392 L CB -0.486 41.468 42.059 -0.175 0.000 0.903 392 L HN 0.710 nan 8.230 nan 0.000 0.435 393 S N 0.113 115.709 115.700 -0.174 0.000 2.407 393 S HA -0.243 4.229 4.470 0.004 0.000 0.235 393 S C 2.186 176.842 174.600 0.093 0.000 1.036 393 S CA 1.974 60.139 58.200 -0.058 0.000 1.013 393 S CB -0.199 62.889 63.200 -0.186 0.000 0.820 393 S HN 0.654 nan 8.310 nan 0.000 0.476 394 S N 0.241 115.954 115.700 0.023 0.000 2.470 394 S HA 0.338 4.810 4.470 0.004 0.000 0.225 394 S C 1.901 176.571 174.600 0.116 0.000 1.006 394 S CA 0.633 58.888 58.200 0.091 0.000 0.934 394 S CB -0.310 62.944 63.200 0.089 0.000 0.778 394 S HN 0.618 nan 8.310 nan 0.000 0.517 395 A N 2.135 124.993 122.820 0.064 0.000 1.903 395 A HA 0.361 4.683 4.320 0.004 0.000 0.213 395 A C 2.167 179.851 177.584 0.165 0.000 1.185 395 A CA 0.747 52.829 52.037 0.075 0.000 0.628 395 A CB -0.730 18.263 19.000 -0.012 0.000 0.830 395 A HN 0.505 nan 8.150 nan 0.000 0.446 396 L N -1.185 120.047 121.223 0.015 0.000 2.265 396 L HA -0.134 4.209 4.340 0.004 0.000 0.215 396 L C 1.132 177.739 176.870 -0.438 0.000 1.117 396 L CA 1.043 55.760 54.840 -0.205 0.000 0.782 396 L CB -0.432 41.396 42.059 -0.384 0.000 0.914 396 L HN 0.519 nan 8.230 nan 0.000 0.441 397 H N -2.316 116.771 119.070 0.028 0.000 2.510 397 H HA 0.153 4.711 4.556 0.004 0.000 0.266 397 H C -0.319 175.115 175.328 0.176 0.000 1.146 397 H CA -0.568 55.508 56.048 0.048 0.000 0.993 397 H CB 0.119 29.883 29.762 0.003 0.000 1.727 397 H HN -0.030 nan 8.280 nan 0.000 0.590 398 D N 1.963 122.594 120.400 0.385 0.000 2.346 398 D HA 0.003 4.646 4.640 0.004 0.000 0.260 398 D C -1.583 174.869 176.300 0.253 0.000 1.252 398 D CA -2.076 52.106 54.000 0.304 0.000 0.895 398 D CB 1.358 42.341 40.800 0.305 0.000 1.097 398 D HN 0.163 nan 8.370 nan 0.000 0.489 399 P HA -0.056 nan 4.420 nan 0.000 0.225 399 P C 0.838 178.134 177.300 -0.007 0.000 1.148 399 P CA 0.824 63.977 63.100 0.088 0.000 0.779 399 P CB 0.253 31.994 31.700 0.068 0.000 0.780 400 R N -2.536 117.944 120.500 -0.034 0.000 2.275 400 R HA 0.055 4.397 4.340 0.004 0.000 0.199 400 R C 1.112 177.045 176.300 -0.612 0.000 0.989 400 R CA 0.897 56.842 56.100 -0.259 0.000 1.016 400 R CB -0.200 29.951 30.300 -0.248 0.000 0.918 400 R HN 0.324 nan 8.270 nan 0.000 0.473 401 Y N -1.933 118.196 120.300 -0.286 0.000 2.452 401 Y HA 0.274 4.826 4.550 0.003 0.000 0.262 401 Y C -0.070 175.277 175.900 -0.922 0.000 1.089 401 Y CA -0.406 57.322 58.100 -0.620 0.000 1.262 401 Y CB 0.861 38.829 38.460 -0.820 0.000 1.236 401 Y HN -0.197 nan 8.280 nan 0.000 0.512 402 F N 0.239 120.093 119.950 -0.160 0.000 2.477 402 F HA 0.327 4.856 4.527 0.003 0.000 0.335 402 F C 0.915 176.606 175.800 -0.183 0.000 1.130 402 F CA -1.076 56.648 58.000 -0.460 0.000 0.948 402 F CB 1.679 40.188 39.000 -0.819 0.000 1.154 402 F HN -0.141 nan 8.300 nan 0.000 0.439 403 E N 0.548 120.850 120.200 0.170 0.000 2.097 403 E HA -0.148 4.205 4.350 0.004 0.000 0.196 403 E C 0.608 177.350 176.600 0.237 0.000 1.000 403 E CA 1.748 58.264 56.400 0.193 0.000 0.804 403 E CB 0.012 29.815 29.700 0.172 0.000 0.740 403 E HN 0.582 nan 8.360 nan 0.000 0.454 404 T N -2.370 112.454 114.554 0.451 0.000 3.327 404 T HA 0.286 4.638 4.350 0.004 0.000 0.373 404 T C -2.550 172.323 174.700 0.289 0.000 1.589 404 T CA -1.835 60.434 62.100 0.281 0.000 1.497 404 T CB 1.257 70.227 68.868 0.170 0.000 1.032 404 T HN -0.210 nan 8.240 nan 0.000 0.640 405 P HA -0.083 nan 4.420 nan 0.000 0.217 405 P C 0.611 178.041 177.300 0.216 0.000 1.148 405 P CA 1.194 64.388 63.100 0.157 0.000 0.828 405 P CB -0.063 31.756 31.700 0.198 0.000 0.783 406 N N -2.591 116.231 118.700 0.203 0.000 2.214 406 N HA 0.092 4.834 4.740 0.004 0.000 0.214 406 N C -0.602 175.020 175.510 0.188 0.000 1.132 406 N CA 0.147 53.318 53.050 0.201 0.000 0.856 406 N CB 0.436 39.004 38.487 0.134 0.000 1.020 406 N HN -0.038 nan 8.380 nan 0.000 0.509 407 T N 0.144 114.808 114.554 0.184 0.000 2.848 407 T HA 0.232 4.585 4.350 0.004 0.000 0.285 407 T C -0.850 173.931 174.700 0.135 0.000 0.995 407 T CA -0.681 61.519 62.100 0.166 0.000 0.970 407 T CB 1.214 70.154 68.868 0.120 0.000 0.976 407 T HN 0.054 nan 8.240 nan 0.000 0.441 408 F N 4.011 123.955 119.950 -0.010 0.000 2.602 408 F HA 0.355 4.882 4.527 0.001 0.000 0.385 408 F C 0.598 176.287 175.800 -0.184 0.000 1.063 408 F CA 0.315 58.249 58.000 -0.110 0.000 1.233 408 F CB 0.337 39.170 39.000 -0.278 0.000 1.067 408 F HN 0.515 nan 8.300 nan 0.000 0.564 409 N N 7.646 125.844 118.700 -0.838 0.000 2.976 409 N HA 0.263 5.006 4.740 0.004 0.000 0.220 409 N C -2.510 172.572 175.510 -0.712 0.000 1.428 409 N CA -1.611 51.016 53.050 -0.705 0.000 0.748 409 N CB 0.998 39.044 38.487 -0.735 0.000 1.484 409 N HN 0.133 nan 8.380 nan 0.000 0.578 410 P HA -0.008 nan 4.420 nan 0.000 0.222 410 P C 1.302 178.496 177.300 -0.177 0.000 1.142 410 P CA 1.068 63.937 63.100 -0.385 0.000 0.788 410 P CB 0.133 31.589 31.700 -0.406 0.000 0.767 411 G N -1.073 107.591 108.800 -0.228 0.000 2.448 411 G HA2 -0.260 3.702 3.960 0.004 0.000 0.219 411 G HA3 -0.260 3.702 3.960 0.004 0.000 0.219 411 G C 1.102 175.914 174.900 -0.146 0.000 1.127 411 G CA 0.563 45.573 45.100 -0.150 0.000 0.766 411 G HN 0.376 nan 8.290 nan 0.000 0.552 412 H N -0.974 117.990 119.070 -0.178 0.000 2.460 412 H HA -0.057 4.503 4.556 0.006 0.000 0.297 412 H C 1.199 176.144 175.328 -0.639 0.000 1.103 412 H CA 1.114 56.941 56.048 -0.368 0.000 1.292 412 H CB -0.066 29.450 29.762 -0.410 0.000 1.376 412 H HN 0.516 nan 8.280 nan 0.000 0.531 413 F N -0.361 119.577 119.950 -0.020 0.000 2.688 413 F HA 0.285 4.814 4.527 0.003 0.000 0.310 413 F C -0.263 175.446 175.800 -0.151 0.000 1.098 413 F CA -0.176 57.733 58.000 -0.151 0.000 1.228 413 F CB 0.756 39.540 39.000 -0.360 0.000 1.042 413 F HN -0.120 nan 8.300 nan 0.000 0.557 414 L N 0.955 122.180 121.223 0.003 0.000 2.341 414 L HA 0.407 4.749 4.340 0.004 0.000 0.278 414 L C -0.235 176.627 176.870 -0.014 0.000 1.005 414 L CA -1.145 53.696 54.840 0.003 0.000 0.818 414 L CB 1.382 43.459 42.059 0.030 0.000 1.259 414 L HN -0.004 nan 8.230 nan 0.000 0.418 415 D N 2.254 122.647 120.400 -0.011 0.000 2.376 415 D HA 0.215 4.858 4.640 0.004 0.000 0.268 415 D C 1.163 177.459 176.300 -0.006 0.000 1.252 415 D CA 0.087 54.078 54.000 -0.014 0.000 1.041 415 D CB 0.633 41.423 40.800 -0.015 0.000 1.109 415 D HN 0.473 nan 8.370 nan 0.000 0.552 416 A N -0.283 122.532 122.820 -0.008 0.000 1.883 416 A HA -0.208 4.114 4.320 0.004 0.000 0.217 416 A C 1.623 179.207 177.584 0.001 0.000 1.186 416 A CA 1.445 53.478 52.037 -0.005 0.000 0.624 416 A CB -0.903 18.093 19.000 -0.008 0.000 0.822 416 A HN 0.616 nan 8.150 nan 0.000 0.444 417 N N -0.087 118.614 118.700 0.001 0.000 2.501 417 N HA 0.132 4.874 4.740 0.004 0.000 0.195 417 N C 1.057 176.575 175.510 0.012 0.000 1.213 417 N CA 0.939 53.992 53.050 0.005 0.000 0.864 417 N CB -0.119 38.370 38.487 0.002 0.000 0.999 417 N HN 0.695 nan 8.380 nan 0.000 0.454 418 G N -0.047 108.764 108.800 0.019 0.000 2.168 418 G HA2 -0.291 3.671 3.960 0.004 0.000 0.257 418 G HA3 -0.291 3.671 3.960 0.004 0.000 0.257 418 G C 0.283 175.205 174.900 0.038 0.000 0.997 418 G CA 0.463 45.586 45.100 0.038 0.000 0.708 418 G HN 0.688 nan 8.290 nan 0.000 0.520 419 A N -0.810 122.020 122.820 0.018 0.000 2.286 419 A HA 0.788 5.110 4.320 0.004 0.000 0.286 419 A C 0.453 178.035 177.584 -0.005 0.000 1.097 419 A CA -0.304 51.738 52.037 0.008 0.000 0.821 419 A CB 0.883 19.883 19.000 -0.000 0.000 1.076 419 A HN 1.349 nan 8.150 nan 0.000 0.490 420 L N 1.185 122.395 121.223 -0.021 0.000 2.416 420 L HA 0.396 4.738 4.340 0.004 0.000 0.272 420 L C 0.460 177.305 176.870 -0.041 0.000 1.161 420 L CA 0.652 55.462 54.840 -0.050 0.000 0.845 420 L CB 0.346 42.352 42.059 -0.088 0.000 1.119 420 L HN 0.771 nan 8.230 nan 0.000 0.464 421 K N 4.122 124.499 120.400 -0.038 0.000 2.426 421 K HA 0.616 4.938 4.320 0.004 0.000 0.251 421 K C -0.870 175.723 176.600 -0.012 0.000 0.941 421 K CA -0.941 55.330 56.287 -0.027 0.000 0.808 421 K CB 1.417 33.899 32.500 -0.030 0.000 1.265 421 K HN 0.460 nan 8.250 nan 0.000 0.432 422 R N 1.433 121.936 120.500 0.004 0.000 2.594 422 R HA 0.133 4.475 4.340 0.004 0.000 0.272 422 R C -0.318 176.002 176.300 0.034 0.000 1.074 422 R CA -0.425 55.703 56.100 0.046 0.000 1.105 422 R CB 0.413 30.742 30.300 0.049 0.000 1.008 422 R HN 0.579 nan 8.270 nan 0.000 0.472 423 N N 1.262 120.019 118.700 0.095 0.000 2.346 423 N HA 0.037 4.779 4.740 0.004 0.000 0.289 423 N C 0.119 175.663 175.510 0.057 0.000 1.027 423 N CA -0.267 52.780 53.050 -0.005 0.000 0.864 423 N CB 1.568 39.950 38.487 -0.175 0.000 1.370 423 N HN 0.457 nan 8.380 nan 0.000 0.481 424 E N 2.127 122.282 120.200 -0.075 0.000 2.150 424 E HA -0.042 4.310 4.350 0.004 0.000 0.193 424 E C 1.311 177.704 176.600 -0.344 0.000 0.985 424 E CA 0.778 57.058 56.400 -0.199 0.000 0.814 424 E CB -0.164 29.368 29.700 -0.281 0.000 0.752 424 E HN 0.805 nan 8.360 nan 0.000 0.466 425 G N 0.207 108.709 108.800 -0.496 0.000 2.776 425 G HA2 -0.159 3.803 3.960 0.004 0.000 0.209 425 G HA3 -0.159 3.803 3.960 0.004 0.000 0.209 425 G C 0.197 175.285 174.900 0.314 0.000 1.145 425 G CA -0.427 44.534 45.100 -0.232 0.000 0.791 425 G HN 0.121 nan 8.290 nan 0.000 0.530 426 F N 2.435 122.553 119.950 0.279 0.000 2.439 426 F HA 0.496 5.026 4.527 0.006 0.000 0.356 426 F C 0.782 176.676 175.800 0.158 0.000 1.161 426 F CA -1.208 57.010 58.000 0.363 0.000 1.151 426 F CB 0.401 39.745 39.000 0.573 0.000 1.222 426 F HN 0.098 nan 8.300 nan 0.000 0.558 427 M N 6.840 126.216 119.600 -0.374 0.000 3.718 427 M HA 0.321 4.803 4.480 0.004 0.000 0.421 427 M C -2.571 173.473 176.300 -0.427 0.000 1.795 427 M CA -1.170 53.928 55.300 -0.336 0.000 0.603 427 M CB 0.769 33.286 32.600 -0.138 0.000 1.428 427 M HN 0.119 nan 8.290 nan 0.000 0.514 428 P HA -0.008 nan 4.420 nan 0.000 0.229 428 P C 0.436 177.359 177.300 -0.629 0.000 1.160 428 P CA 1.054 63.749 63.100 -0.674 0.000 0.777 428 P CB -0.051 31.124 31.700 -0.875 0.000 0.814 429 F N -0.319 119.477 119.950 -0.256 0.000 2.693 429 F HA 0.261 4.790 4.527 0.003 0.000 0.303 429 F C 1.555 177.299 175.800 -0.093 0.000 1.097 429 F CA 0.171 58.088 58.000 -0.138 0.000 1.330 429 F CB -0.485 38.452 39.000 -0.105 0.000 1.067 429 F HN -0.067 nan 8.300 nan 0.000 0.565 430 S N 0.046 115.734 115.700 -0.019 0.000 3.569 430 S HA -0.169 4.303 4.470 0.004 0.000 0.635 430 S C -0.802 173.816 174.600 0.030 0.000 2.396 430 S CA 0.210 58.403 58.200 -0.011 0.000 2.612 430 S CB -0.851 62.362 63.200 0.021 0.000 0.331 430 S HN 0.209 nan 8.310 nan 0.000 1.764 431 L N 0.581 121.827 121.223 0.039 0.000 2.469 431 L HA 0.697 5.040 4.340 0.004 0.000 0.256 431 L C 0.810 177.727 176.870 0.078 0.000 1.006 431 L CA -0.173 54.694 54.840 0.046 0.000 0.832 431 L CB 1.582 43.649 42.059 0.014 0.000 1.421 431 L HN 1.727 nan 8.230 nan 0.000 0.410 432 G N 0.984 109.832 108.800 0.080 0.000 2.499 432 G HA2 -0.270 3.692 3.960 0.004 0.000 0.232 432 G HA3 -0.270 3.692 3.960 0.004 0.000 0.232 432 G C 0.271 175.247 174.900 0.127 0.000 1.251 432 G CA 0.423 45.583 45.100 0.099 0.000 0.917 432 G HN 0.802 nan 8.290 nan 0.000 0.580 433 K N 0.562 121.054 120.400 0.152 0.000 2.217 433 K HA 0.091 4.413 4.320 0.004 0.000 0.202 433 K C 1.883 178.625 176.600 0.236 0.000 1.051 433 K CA 1.350 57.744 56.287 0.178 0.000 0.952 433 K CB -0.091 32.507 32.500 0.163 0.000 0.736 433 K HN 0.393 nan 8.250 nan 0.000 0.453 434 R N 0.918 121.551 120.500 0.222 0.000 2.696 434 R HA 0.252 4.594 4.340 0.004 0.000 0.355 434 R C -0.066 176.364 176.300 0.218 0.000 1.138 434 R CA -0.352 55.902 56.100 0.257 0.000 1.059 434 R CB 0.186 30.593 30.300 0.179 0.000 1.380 434 R HN 0.200 nan 8.270 nan 0.000 0.578 435 I N 0.818 121.488 120.570 0.166 0.000 2.932 435 I HA -0.170 4.002 4.170 0.004 0.000 0.295 435 I C 0.757 176.950 176.117 0.126 0.000 1.227 435 I CA 0.125 61.502 61.300 0.128 0.000 1.429 435 I CB 0.498 38.549 38.000 0.085 0.000 1.339 435 I HN 0.337 nan 8.210 nan 0.000 0.589 436 C N 7.998 127.385 119.300 0.145 0.000 1.986 436 C HA -0.130 4.333 4.460 0.004 0.000 0.404 436 C C 1.682 176.699 174.990 0.044 0.000 1.551 436 C CA -0.012 59.089 59.018 0.139 0.000 1.457 436 C CB -1.042 26.855 27.740 0.262 0.000 2.639 436 C HN 0.855 nan 8.230 nan 0.000 0.590 437 L N 6.007 127.267 121.223 0.062 0.000 2.191 437 L HA 0.137 4.479 4.340 0.004 0.000 0.212 437 L C 2.223 179.043 176.870 -0.084 0.000 1.103 437 L CA 2.367 57.207 54.840 -0.000 0.000 0.769 437 L CB -0.602 41.492 42.059 0.059 0.000 0.908 437 L HN 0.924 nan 8.230 nan 0.000 0.438 438 G N -1.915 106.840 108.800 -0.074 0.000 3.141 438 G HA2 -0.082 3.880 3.960 0.004 0.000 0.218 438 G HA3 -0.082 3.880 3.960 0.004 0.000 0.218 438 G C 1.260 176.010 174.900 -0.250 0.000 1.170 438 G CA 0.285 45.297 45.100 -0.147 0.000 0.769 438 G HN 0.463 nan 8.290 nan 0.000 0.546 439 E N 0.582 120.536 120.200 -0.410 0.000 2.086 439 E HA -0.163 4.190 4.350 0.004 0.000 0.200 439 E C 2.484 178.712 176.600 -0.619 0.000 1.012 439 E CA 1.449 57.278 56.400 -0.951 0.000 0.812 439 E CB -0.355 28.825 29.700 -0.868 0.000 0.743 439 E HN 0.328 nan 8.360 nan 0.000 0.453 440 G N 1.117 109.696 108.800 -0.369 0.000 2.414 440 G HA2 -0.223 3.739 3.960 0.004 0.000 0.215 440 G HA3 -0.223 3.739 3.960 0.004 0.000 0.215 440 G C 1.614 176.389 174.900 -0.207 0.000 1.188 440 G CA 1.075 46.019 45.100 -0.261 0.000 0.783 440 G HN 0.288 nan 8.290 nan 0.000 0.537 441 I N 1.686 122.135 120.570 -0.201 0.000 2.151 441 I HA -0.244 3.928 4.170 0.004 0.000 0.243 441 I C 3.273 179.330 176.117 -0.101 0.000 1.080 441 I CA 1.321 62.526 61.300 -0.158 0.000 1.339 441 I CB -0.413 37.470 38.000 -0.195 0.000 1.039 441 I HN 0.236 nan 8.210 nan 0.000 0.409 442 A N 0.997 123.764 122.820 -0.088 0.000 1.873 442 A HA -0.154 4.168 4.320 0.004 0.000 0.215 442 A C 2.450 180.064 177.584 0.050 0.000 1.186 442 A CA 1.365 53.422 52.037 0.034 0.000 0.616 442 A CB -0.552 18.553 19.000 0.175 0.000 0.823 442 A HN 0.330 nan 8.150 nan 0.000 0.442 443 R N -0.913 119.566 120.500 -0.035 0.000 2.120 443 R HA -0.073 4.269 4.340 0.004 0.000 0.234 443 R C 2.122 178.425 176.300 0.005 0.000 1.123 443 R CA 1.700 57.800 56.100 0.000 0.000 0.975 443 R CB -0.654 29.591 30.300 -0.091 0.000 0.866 443 R HN 0.507 nan 8.270 nan 0.000 0.446 444 T N 0.881 115.412 114.554 -0.038 0.000 2.812 444 T HA -0.084 4.268 4.350 0.004 0.000 0.264 444 T C 1.513 176.187 174.700 -0.043 0.000 1.042 444 T CA 1.064 63.150 62.100 -0.024 0.000 1.140 444 T CB -0.022 68.805 68.868 -0.069 0.000 0.870 444 T HN 0.348 nan 8.240 nan 0.000 0.445 445 E N 0.796 120.947 120.200 -0.081 0.000 2.110 445 E HA -0.050 4.303 4.350 0.004 0.000 0.193 445 E C 2.110 178.686 176.600 -0.039 0.000 0.988 445 E CA 0.781 57.069 56.400 -0.187 0.000 0.804 445 E CB -0.241 29.475 29.700 0.026 0.000 0.745 445 E HN 0.426 nan 8.360 nan 0.000 0.458 446 L N -0.213 121.060 121.223 0.083 0.000 2.156 446 L HA -0.110 4.232 4.340 0.004 0.000 0.208 446 L C 2.275 179.242 176.870 0.163 0.000 1.095 446 L CA 0.730 55.650 54.840 0.133 0.000 0.770 446 L CB -0.260 41.841 42.059 0.070 0.000 0.914 446 L HN 0.135 nan 8.230 nan 0.000 0.439 447 F N 0.601 120.547 119.950 -0.007 0.000 2.074 447 F HA -0.150 4.379 4.527 0.004 0.000 0.293 447 F C 2.238 178.073 175.800 0.058 0.000 1.116 447 F CA 1.356 59.367 58.000 0.018 0.000 1.212 447 F CB -0.008 38.979 39.000 -0.022 0.000 0.998 447 F HN -0.180 nan 8.300 nan 0.000 0.471 448 L N -0.664 120.508 121.223 -0.085 0.000 2.012 448 L HA -0.240 4.103 4.340 0.004 0.000 0.210 448 L C 2.447 179.256 176.870 -0.101 0.000 1.073 448 L CA 1.199 55.918 54.840 -0.201 0.000 0.748 448 L CB -0.969 40.977 42.059 -0.189 0.000 0.891 448 L HN 0.134 nan 8.230 nan 0.000 0.431 449 F N -0.734 119.241 119.950 0.042 0.000 2.134 449 F HA -0.191 4.337 4.527 0.001 0.000 0.299 449 F C 2.367 178.219 175.800 0.087 0.000 1.097 449 F CA 0.989 59.022 58.000 0.055 0.000 1.264 449 F CB -1.055 37.965 39.000 0.033 0.000 1.001 449 F HN -0.099 nan 8.300 nan 0.000 0.479 450 F N 1.075 121.099 119.950 0.124 0.000 2.113 450 F HA -0.230 4.298 4.527 0.001 0.000 0.297 450 F C 2.725 178.539 175.800 0.023 0.000 1.103 450 F CA 2.119 60.157 58.000 0.064 0.000 1.248 450 F CB -0.617 38.345 39.000 -0.062 0.000 0.999 450 F HN 0.023 nan 8.300 nan 0.000 0.475 451 T N -3.619 110.942 114.554 0.011 0.000 2.777 451 T HA -0.150 4.202 4.350 0.004 0.000 0.266 451 T C 1.869 176.563 174.700 -0.010 0.000 1.040 451 T CA 1.698 63.744 62.100 -0.090 0.000 1.141 451 T CB -1.075 67.555 68.868 -0.397 0.000 0.868 451 T HN 0.177 nan 8.240 nan 0.000 0.444 452 T N 2.189 116.752 114.554 0.016 0.000 2.788 452 T HA 0.114 4.466 4.350 0.004 0.000 0.268 452 T C 1.944 176.739 174.700 0.159 0.000 1.044 452 T CA 1.095 63.246 62.100 0.085 0.000 1.139 452 T CB -0.456 68.486 68.868 0.122 0.000 0.867 452 T HN 0.359 nan 8.240 nan 0.000 0.454 453 I N 0.452 121.131 120.570 0.181 0.000 2.252 453 I HA -0.083 4.090 4.170 0.004 0.000 0.245 453 I C 2.024 178.324 176.117 0.304 0.000 1.102 453 I CA 1.240 62.683 61.300 0.239 0.000 1.385 453 I CB -0.199 37.923 38.000 0.204 0.000 1.064 453 I HN 0.190 nan 8.210 nan 0.000 0.414 454 L N 0.034 121.375 121.223 0.197 0.000 2.492 454 L HA -0.088 4.254 4.340 0.004 0.000 0.223 454 L C 2.481 179.429 176.870 0.130 0.000 1.132 454 L CA 0.450 55.398 54.840 0.180 0.000 0.850 454 L CB -0.343 41.780 42.059 0.106 0.000 0.966 454 L HN 0.335 nan 8.230 nan 0.000 0.454 455 Q N 0.449 120.309 119.800 0.101 0.000 2.172 455 Q HA -0.144 4.198 4.340 0.004 0.000 0.200 455 Q C 1.288 177.296 176.000 0.014 0.000 0.964 455 Q CA 1.252 57.083 55.803 0.046 0.000 0.855 455 Q CB 0.211 28.966 28.738 0.028 0.000 0.918 455 Q HN 0.579 nan 8.270 nan 0.000 0.444 456 N N -1.373 117.358 118.700 0.051 0.000 2.220 456 N HA 0.152 4.895 4.740 0.004 0.000 0.195 456 N C -0.841 174.367 175.510 -0.503 0.000 1.123 456 N CA 0.130 53.078 53.050 -0.170 0.000 0.874 456 N CB 0.799 39.219 38.487 -0.111 0.000 0.995 456 N HN 0.017 nan 8.380 nan 0.000 0.498 457 F N -0.687 119.304 119.950 0.067 0.000 2.662 457 F HA 0.377 4.908 4.527 0.006 0.000 0.312 457 F C 0.006 175.854 175.800 0.080 0.000 1.113 457 F CA -0.732 57.323 58.000 0.091 0.000 0.951 457 F CB 1.953 41.056 39.000 0.171 0.000 1.344 457 F HN -0.384 nan 8.300 nan 0.000 0.462 458 S N 0.630 116.488 115.700 0.264 0.000 2.709 458 S HA 0.895 5.368 4.470 0.004 0.000 0.302 458 S C -1.280 173.360 174.600 0.066 0.000 1.127 458 S CA -0.644 57.638 58.200 0.138 0.000 0.905 458 S CB 1.653 64.898 63.200 0.074 0.000 1.151 458 S HN 0.497 nan 8.310 nan 0.000 0.510 459 I N -0.622 119.936 120.570 -0.021 0.000 2.828 459 I HA 1.012 5.185 4.170 0.004 0.000 0.302 459 I C -0.661 175.383 176.117 -0.123 0.000 1.101 459 I CA -1.031 60.166 61.300 -0.171 0.000 1.031 459 I CB 1.911 39.779 38.000 -0.220 0.000 1.231 459 I HN 0.686 nan 8.210 nan 0.000 0.427 460 A N 2.785 125.506 122.820 -0.165 0.000 2.610 460 A HA 0.930 5.252 4.320 0.004 0.000 0.291 460 A C -0.828 176.694 177.584 -0.104 0.000 1.086 460 A CA -0.001 51.976 52.037 -0.101 0.000 0.677 460 A CB 1.652 20.613 19.000 -0.066 0.000 1.278 460 A HN 1.359 nan 8.150 nan 0.000 0.414 461 S N -0.321 115.338 115.700 -0.069 0.000 2.615 461 S HA 0.723 5.195 4.470 0.004 0.000 0.269 461 S C -2.603 171.974 174.600 -0.039 0.000 1.161 461 S CA -0.530 57.640 58.200 -0.051 0.000 0.817 461 S CB 0.911 64.094 63.200 -0.028 0.000 1.131 461 S HN 0.287 nan 8.310 nan 0.000 0.467 462 P HA 0.072 nan 4.420 nan 0.000 0.217 462 P C 0.058 177.341 177.300 -0.028 0.000 1.150 462 P CA 0.741 63.825 63.100 -0.026 0.000 0.832 462 P CB -0.142 31.545 31.700 -0.021 0.000 0.787 463 V N 2.352 122.247 119.914 -0.031 0.000 2.614 463 V HA 0.137 4.260 4.120 0.004 0.000 0.291 463 V C -1.904 174.158 176.094 -0.053 0.000 1.049 463 V CA -1.593 60.683 62.300 -0.039 0.000 1.038 463 V CB 0.219 32.017 31.823 -0.042 0.000 0.980 463 V HN 0.052 nan 8.190 nan 0.000 0.481 464 P HA 0.229 nan 4.420 nan 0.000 0.274 464 P C -2.295 174.956 177.300 -0.081 0.000 1.231 464 P CA -1.743 61.324 63.100 -0.055 0.000 0.790 464 P CB 0.433 32.108 31.700 -0.042 0.000 0.951 465 P HA -0.162 nan 4.420 nan 0.000 0.216 465 P C 1.514 178.717 177.300 -0.160 0.000 1.150 465 P CA 1.443 64.453 63.100 -0.151 0.000 0.837 465 P CB 0.028 31.651 31.700 -0.128 0.000 0.786 466 E N -0.292 119.848 120.200 -0.100 0.000 2.118 466 E HA -0.204 4.149 4.350 0.004 0.000 0.195 466 E C 0.776 177.329 176.600 -0.078 0.000 0.992 466 E CA 1.202 57.556 56.400 -0.078 0.000 0.804 466 E CB -0.269 29.407 29.700 -0.040 0.000 0.741 466 E HN 0.134 nan 8.360 nan 0.000 0.458 467 D N 0.092 120.447 120.400 -0.075 0.000 2.340 467 D HA 0.048 4.690 4.640 0.004 0.000 0.220 467 D C 0.282 176.536 176.300 -0.077 0.000 1.039 467 D CA 0.092 54.055 54.000 -0.061 0.000 0.866 467 D CB 0.156 40.929 40.800 -0.045 0.000 0.913 467 D HN 0.173 nan 8.370 nan 0.000 0.523 468 I N 1.470 121.968 120.570 -0.119 0.000 2.648 468 I HA -0.013 4.159 4.170 0.004 0.000 0.284 468 I C 0.393 176.440 176.117 -0.117 0.000 1.153 468 I CA 0.223 61.438 61.300 -0.142 0.000 1.426 468 I CB 0.492 38.358 38.000 -0.222 0.000 1.381 468 I HN -0.148 nan 8.210 nan 0.000 0.571 469 D N 6.739 127.088 120.400 -0.085 0.000 2.440 469 D HA 0.301 4.943 4.640 0.004 0.000 0.239 469 D C 0.391 176.672 176.300 -0.031 0.000 1.084 469 D CA -0.432 53.542 54.000 -0.043 0.000 0.843 469 D CB 1.054 41.845 40.800 -0.015 0.000 1.097 469 D HN 0.359 nan 8.370 nan 0.000 0.531 470 L N 2.554 123.773 121.223 -0.007 0.000 2.612 470 L HA 0.128 4.471 4.340 0.004 0.000 0.230 470 L C 0.993 177.943 176.870 0.134 0.000 1.140 470 L CA 0.031 54.898 54.840 0.046 0.000 0.896 470 L CB -0.539 41.561 42.059 0.069 0.000 1.065 470 L HN 0.430 nan 8.230 nan 0.000 0.447 471 T N -1.094 113.511 114.554 0.085 0.000 2.814 471 T HA 0.269 4.621 4.350 0.004 0.000 0.297 471 T C -2.251 172.496 174.700 0.078 0.000 0.956 471 T CA -1.642 60.507 62.100 0.081 0.000 1.123 471 T CB 0.525 69.425 68.868 0.053 0.000 0.902 471 T HN -0.085 nan 8.240 nan 0.000 0.528 472 P HA 0.105 nan 4.420 nan 0.000 0.268 472 P C 1.087 178.415 177.300 0.048 0.000 1.205 472 P CA -0.584 62.556 63.100 0.065 0.000 0.771 472 P CB 0.884 32.606 31.700 0.037 0.000 0.858 473 R N 1.977 122.505 120.500 0.048 0.000 2.081 473 R HA -0.137 4.206 4.340 0.004 0.000 0.235 473 R C 1.751 178.068 176.300 0.028 0.000 1.131 473 R CA 1.957 58.079 56.100 0.036 0.000 0.960 473 R CB -1.538 28.783 30.300 0.035 0.000 0.856 473 R HN 0.507 nan 8.270 nan 0.000 0.436 474 E N 1.018 121.233 120.200 0.024 0.000 2.175 474 E HA 0.037 4.389 4.350 0.004 0.000 0.195 474 E C 1.232 177.850 176.600 0.031 0.000 0.934 474 E CA 1.177 57.590 56.400 0.022 0.000 0.870 474 E CB 0.013 29.721 29.700 0.012 0.000 0.838 474 E HN 0.522 nan 8.360 nan 0.000 0.474 475 S N -2.454 113.266 115.700 0.033 0.000 2.990 475 S HA -0.039 4.434 4.470 0.004 0.000 0.273 475 S C 0.883 175.535 174.600 0.087 0.000 1.323 475 S CA 1.414 59.646 58.200 0.053 0.000 1.084 475 S CB -2.188 61.047 63.200 0.058 0.000 1.323 475 S HN 1.672 nan 8.310 nan 0.000 0.682 476 G N 0.048 108.884 108.800 0.060 0.000 4.232 476 G HA2 0.596 4.558 3.960 0.004 0.000 0.304 476 G HA3 0.596 4.558 3.960 0.004 0.000 0.304 476 G C 0.524 175.441 174.900 0.028 0.000 1.295 476 G CA 0.233 45.359 45.100 0.044 0.000 1.398 476 G HN 1.477 nan 8.290 nan 0.000 0.571 477 V N -0.635 119.369 119.914 0.151 0.000 2.664 477 V HA -0.167 3.956 4.120 0.004 0.000 0.157 477 V C 0.931 177.082 176.094 0.095 0.000 1.135 477 V CA 1.752 64.136 62.300 0.140 0.000 1.675 477 V CB -1.010 30.762 31.823 -0.086 0.000 1.387 477 V HN 1.337 nan 8.190 nan 0.000 1.090 478 G N -0.403 108.432 108.800 0.057 0.000 2.692 478 G HA2 0.653 4.616 3.960 0.004 0.000 0.291 478 G HA3 0.653 4.616 3.960 0.004 0.000 0.291 478 G C -1.082 173.811 174.900 -0.011 0.000 1.423 478 G CA -0.032 45.069 45.100 0.002 0.000 0.843 478 G HN 0.117 nan 8.290 nan 0.000 0.486 479 N N 0.826 119.502 118.700 -0.039 0.000 2.765 479 N HA 0.252 4.994 4.740 0.004 0.000 0.277 479 N C -0.159 175.336 175.510 -0.026 0.000 1.750 479 N CA -0.173 52.852 53.050 -0.043 0.000 0.827 479 N CB 1.696 40.128 38.487 -0.092 0.000 1.200 479 N HN 0.309 nan 8.380 nan 0.000 0.494 480 V N 1.897 121.815 119.914 0.007 0.000 2.529 480 V HA 0.200 4.322 4.120 0.004 0.000 0.292 480 V C -1.860 174.280 176.094 0.077 0.000 1.028 480 V CA -1.151 61.172 62.300 0.038 0.000 1.074 480 V CB 0.250 32.094 31.823 0.035 0.000 0.958 480 V HN 0.232 nan 8.190 nan 0.000 0.481 481 P HA 0.226 nan 4.420 nan 0.000 0.269 481 P C -2.568 174.834 177.300 0.170 0.000 1.209 481 P CA -1.239 61.990 63.100 0.216 0.000 0.776 481 P CB -0.195 31.709 31.700 0.340 0.000 0.876 482 P HA 0.037 nan 4.420 nan 0.000 0.269 482 P C -0.256 177.159 177.300 0.191 0.000 1.209 482 P CA -0.000 63.176 63.100 0.127 0.000 0.776 482 P CB 0.171 31.928 31.700 0.095 0.000 0.876 483 S N 2.041 117.819 115.700 0.130 0.000 2.592 483 S HA 0.567 5.039 4.470 0.004 0.000 0.271 483 S C -0.372 174.329 174.600 0.169 0.000 1.326 483 S CA -0.122 58.141 58.200 0.106 0.000 1.024 483 S CB -0.161 63.033 63.200 -0.010 0.000 0.921 483 S HN 0.588 nan 8.310 nan 0.000 0.527 484 Y N -1.563 118.715 120.300 -0.036 0.000 2.670 484 Y HA 0.644 5.196 4.550 0.003 0.000 0.334 484 Y C -1.155 174.705 175.900 -0.066 0.000 1.185 484 Y CA -1.401 56.671 58.100 -0.046 0.000 1.053 484 Y CB 0.763 39.197 38.460 -0.043 0.000 1.298 484 Y HN 0.628 nan 8.280 nan 0.000 0.459 485 Q N 2.214 122.014 119.800 -0.000 0.000 2.306 485 Q HA 0.733 5.075 4.340 0.004 0.000 0.265 485 Q C -1.431 174.568 176.000 -0.003 0.000 1.022 485 Q CA -1.107 54.631 55.803 -0.109 0.000 0.853 485 Q CB 3.357 32.051 28.738 -0.073 0.000 1.327 485 Q HN 0.792 nan 8.270 nan 0.000 0.449 486 I N 0.203 120.706 120.570 -0.112 0.000 2.913 486 I HA 0.470 4.642 4.170 0.004 0.000 0.302 486 I C -1.620 174.359 176.117 -0.230 0.000 1.246 486 I CA -0.861 60.348 61.300 -0.151 0.000 1.010 486 I CB 2.302 40.207 38.000 -0.158 0.000 1.259 486 I HN 0.595 nan 8.210 nan 0.000 0.434 487 R N 5.179 125.504 120.500 -0.292 0.000 2.514 487 R HA 0.521 4.863 4.340 0.004 0.000 0.301 487 R C -1.810 174.265 176.300 -0.376 0.000 0.962 487 R CA -0.519 55.459 56.100 -0.204 0.000 0.882 487 R CB 1.882 32.118 30.300 -0.107 0.000 1.143 487 R HN 0.360 nan 8.270 nan 0.000 0.452 488 F N 3.660 123.540 119.950 -0.118 0.000 2.388 488 F HA 0.365 4.893 4.527 0.001 0.000 0.358 488 F C -0.037 175.846 175.800 0.138 0.000 1.122 488 F CA -0.747 57.197 58.000 -0.094 0.000 1.056 488 F CB 1.064 39.798 39.000 -0.443 0.000 1.155 488 F HN 0.123 nan 8.300 nan 0.000 0.461 489 L N 4.106 125.526 121.223 0.330 0.000 2.272 489 L HA 0.642 4.984 4.340 0.004 0.000 0.289 489 L C 0.360 177.390 176.870 0.268 0.000 1.032 489 L CA -1.073 53.924 54.840 0.261 0.000 0.810 489 L CB 1.251 43.376 42.059 0.109 0.000 1.205 489 L HN 0.661 nan 8.230 nan 0.000 0.422 490 A N 3.547 126.448 122.820 0.136 0.000 2.520 490 A HA 0.185 4.507 4.320 0.004 0.000 0.245 490 A C 1.238 178.718 177.584 -0.174 0.000 1.072 490 A CA -0.029 51.856 52.037 -0.253 0.000 0.761 490 A CB 0.182 19.061 19.000 -0.202 0.000 1.004 490 A HN 0.925 nan 8.150 nan 0.000 0.499 491 R N 1.081 121.429 120.500 -0.254 0.000 2.092 491 R HA 0.020 4.362 4.340 0.004 0.000 0.231 491 R C 1.232 177.473 176.300 -0.098 0.000 1.119 491 R CA 1.391 57.413 56.100 -0.130 0.000 0.970 491 R CB -0.631 29.601 30.300 -0.113 0.000 0.864 491 R HN 1.470 nan 8.270 nan 0.000 0.440 492 H N -2.250 116.748 119.070 -0.119 0.000 2.826 492 H HA -0.193 4.365 4.556 0.004 0.000 0.306 492 H C 0.473 175.772 175.328 -0.048 0.000 1.235 492 H CA 1.409 57.414 56.048 -0.071 0.000 1.150 492 H CB -3.117 26.616 29.762 -0.047 0.000 1.409 492 H HN 0.958 nan 8.280 nan 0.000 0.420 493 H N 0.000 119.035 119.070 -0.059 0.000 2.539 493 H HA 0.000 4.558 4.556 0.004 0.000 0.296 493 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 493 H CB 0.000 29.744 29.762 -0.029 0.000 1.292 493 H HN 0.000 nan 8.280 nan 0.000 0.496