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 1rxx_1_D DATA FIRST_RESID 6 DATA SEQUENCE TKLGVHSEAG KLRKVXVCSP GLAHQRLTPS NCDELLFDDV IWVNQAKRDH DATA SEQUENCE FDFVTKXRER GIDVLEXHNL LTETIQNPEA LKWILDRKIT ADSVGLGLTS DATA SEQUENCE ELRSWLESLE PRKLAEYLIG GVAADDLPAS EGANILKXYR EYLGHSSFLL DATA SEQUENCE PPLPNTQFTR DTTCWIYGGV TLNPXYWPAR RQETLLTTAI YKFHPEFANA DATA SEQUENCE EFEIWYGDPD KDHGSSTLEG GDVXPIGNGV VLIGXGERSS RQAIGQVAQS DATA SEQUENCE LFAKGAAERV IVAGLPKXXA AXHLDTVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG XNIRREEKTF LEVVAESLGL KKLRVVETGX XXXXXXXEQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE CXTCPIVRDP ID 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.689 174.700 -0.018 0.000 1.109 6 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 6 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 7 K N 1.988 122.397 120.400 0.016 0.000 2.414 7 K HA 0.370 4.689 4.320 -0.002 0.000 0.272 7 K C 0.630 177.256 176.600 0.044 0.000 0.993 7 K CA -0.478 55.837 56.287 0.046 0.000 0.964 7 K CB 0.545 33.099 32.500 0.089 0.000 0.925 7 K HN 0.521 nan 8.250 nan 0.000 0.487 8 L N 1.739 122.975 121.223 0.021 0.000 2.483 8 L HA 0.236 4.575 4.340 -0.002 0.000 0.276 8 L C 0.812 177.710 176.870 0.047 0.000 1.213 8 L CA 0.239 55.018 54.840 -0.101 0.000 0.843 8 L CB 0.283 42.204 42.059 -0.229 0.000 1.107 8 L HN 0.901 nan 8.230 nan 0.000 0.487 9 G N 1.599 110.360 108.800 -0.065 0.000 2.329 9 G HA2 0.249 4.208 3.960 -0.002 0.000 0.308 9 G HA3 0.249 4.208 3.960 -0.002 0.000 0.308 9 G C -1.902 172.918 174.900 -0.134 0.000 1.587 9 G CA -0.838 44.287 45.100 0.042 0.000 0.978 9 G HN 0.337 nan 8.290 nan 0.000 0.685 10 V N 2.687 122.459 119.914 -0.237 0.000 2.376 10 V HA 0.440 4.559 4.120 -0.002 0.000 0.287 10 V C 0.276 176.138 176.094 -0.388 0.000 1.015 10 V CA -0.726 61.454 62.300 -0.200 0.000 0.834 10 V CB 1.351 33.144 31.823 -0.049 0.000 1.001 10 V HN 0.868 nan 8.190 nan 0.000 0.428 11 H N 2.576 121.707 119.070 0.100 0.000 2.551 11 H HA 0.326 4.881 4.556 -0.002 0.000 0.271 11 H C 0.792 176.195 175.328 0.125 0.000 0.984 11 H CA 0.650 56.821 56.048 0.206 0.000 1.164 11 H CB 0.937 30.846 29.762 0.245 0.000 1.437 11 H HN 0.721 nan 8.280 nan 0.000 0.550 12 S N -0.993 114.732 115.700 0.042 0.000 2.671 12 S HA 0.192 4.661 4.470 -0.002 0.000 0.270 12 S C 0.175 174.732 174.600 -0.071 0.000 1.166 12 S CA -0.818 57.366 58.200 -0.027 0.000 0.868 12 S CB 2.260 65.457 63.200 -0.005 0.000 1.190 12 S HN -0.030 nan 8.310 nan 0.000 0.494 13 E N -0.127 119.991 120.200 -0.137 0.000 2.413 13 E HA 0.373 4.722 4.350 -0.002 0.000 0.203 13 E C 1.418 178.020 176.600 0.004 0.000 0.957 13 E CA 0.938 57.311 56.400 -0.045 0.000 0.950 13 E CB 0.781 30.443 29.700 -0.063 0.000 0.957 13 E HN 0.701 nan 8.360 nan 0.000 0.497 14 A N 0.740 123.531 122.820 -0.048 0.000 2.343 14 A HA 0.385 4.704 4.320 -0.002 0.000 0.223 14 A C 1.294 178.883 177.584 0.009 0.000 1.214 14 A CA 0.443 52.485 52.037 0.008 0.000 0.900 14 A CB 0.124 19.134 19.000 0.017 0.000 0.942 14 A HN 0.121 nan 8.150 nan 0.000 0.507 15 G N 0.167 108.969 108.800 0.004 0.000 2.667 15 G HA2 0.335 4.294 3.960 -0.002 0.000 0.250 15 G HA3 0.335 4.294 3.960 -0.002 0.000 0.250 15 G C -0.187 174.720 174.900 0.012 0.000 1.212 15 G CA -0.616 44.493 45.100 0.015 0.000 0.874 15 G HN 0.365 nan 8.290 nan 0.000 0.561 16 K N -0.095 120.310 120.400 0.008 0.000 2.453 16 K HA 0.009 4.328 4.320 -0.002 0.000 0.280 16 K C -0.236 176.358 176.600 -0.009 0.000 1.045 16 K CA -0.126 56.159 56.287 -0.003 0.000 1.059 16 K CB 0.741 33.237 32.500 -0.007 0.000 0.901 16 K HN 0.227 nan 8.250 nan 0.000 0.475 17 L N 4.326 125.536 121.223 -0.021 0.000 2.319 17 L HA 0.095 4.434 4.340 -0.002 0.000 0.280 17 L C 0.970 177.808 176.870 -0.054 0.000 1.099 17 L CA 0.444 55.262 54.840 -0.038 0.000 0.828 17 L CB 0.629 42.662 42.059 -0.043 0.000 1.150 17 L HN 0.548 nan 8.230 nan 0.000 0.442 18 R N 2.999 123.460 120.500 -0.064 0.000 2.221 18 R HA 0.238 4.576 4.340 -0.002 0.000 0.195 18 R C -0.140 176.100 176.300 -0.100 0.000 0.956 18 R CA 0.073 56.129 56.100 -0.075 0.000 1.064 18 R CB 0.405 30.666 30.300 -0.066 0.000 1.049 18 R HN 0.458 nan 8.270 nan 0.000 0.534 19 K N 1.090 121.417 120.400 -0.123 0.000 2.535 19 K HA 0.352 4.671 4.320 -0.002 0.000 0.251 19 K C -1.807 174.705 176.600 -0.147 0.000 0.942 19 K CA -0.397 55.804 56.287 -0.144 0.000 0.798 19 K CB 2.467 34.858 32.500 -0.182 0.000 1.267 19 K HN -0.099 nan 8.250 nan 0.000 0.434 23 C N 2.037 121.437 119.300 0.167 0.000 2.505 23 C HA 0.821 5.280 4.460 -0.002 0.000 0.342 23 C C 0.316 175.174 174.990 -0.219 0.000 1.121 23 C CA 0.554 59.610 59.018 0.064 0.000 1.306 23 C CB 0.441 28.198 27.740 0.028 0.000 1.897 23 C HN 1.906 nan 8.230 nan 0.000 0.446 24 S N 6.931 122.456 115.700 -0.291 0.000 2.593 24 S HA 0.632 5.101 4.470 -0.002 0.000 0.269 24 S C -2.189 172.184 174.600 -0.379 0.000 1.334 24 S CA -0.502 57.269 58.200 -0.715 0.000 1.015 24 S CB 0.860 63.893 63.200 -0.280 0.000 0.912 24 S HN 0.767 nan 8.310 nan 0.000 0.541 25 P HA 0.516 nan 4.420 nan 0.000 0.274 25 P C 0.284 177.413 177.300 -0.284 0.000 1.256 25 P CA -0.157 62.615 63.100 -0.547 0.000 0.795 25 P CB 0.732 31.941 31.700 -0.819 0.000 1.038 26 G N -0.467 108.286 108.800 -0.079 0.000 2.565 26 G HA2 0.099 4.058 3.960 -0.002 0.000 0.142 26 G HA3 0.099 4.058 3.960 -0.002 0.000 0.142 26 G C 0.210 175.152 174.900 0.070 0.000 1.181 26 G CA -0.140 44.936 45.100 -0.041 0.000 1.066 26 G HN 0.460 nan 8.290 nan 0.000 0.530 27 L N 1.322 122.557 121.223 0.020 0.000 2.051 27 L HA -0.007 4.332 4.340 -0.002 0.000 0.214 27 L C 3.065 179.931 176.870 -0.006 0.000 1.076 27 L CA 3.591 58.434 54.840 0.005 0.000 0.758 27 L CB -0.852 41.185 42.059 -0.036 0.000 0.890 27 L HN 0.877 nan 8.230 nan 0.000 0.433 28 A N -1.141 121.669 122.820 -0.017 0.000 1.883 28 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 28 A C 2.159 179.552 177.584 -0.318 0.000 1.186 28 A CA 1.980 53.891 52.037 -0.210 0.000 0.624 28 A CB -1.109 17.705 19.000 -0.309 0.000 0.822 28 A HN 0.759 nan 8.150 nan 0.000 0.444 29 H N -0.597 118.356 119.070 -0.195 0.000 2.491 29 H HA -0.068 4.486 4.556 -0.002 0.000 0.290 29 H C 1.893 177.173 175.328 -0.080 0.000 1.050 29 H CA 1.332 57.260 56.048 -0.199 0.000 1.309 29 H CB -0.104 29.543 29.762 -0.191 0.000 1.392 29 H HN 0.685 nan 8.280 nan 0.000 0.554 30 Q N 0.745 120.582 119.800 0.061 0.000 2.364 30 Q HA -0.040 4.299 4.340 -0.002 0.000 0.207 30 Q C 1.750 177.780 176.000 0.050 0.000 0.970 30 Q CA 0.532 56.373 55.803 0.062 0.000 0.888 30 Q CB 0.123 28.893 28.738 0.053 0.000 0.951 30 Q HN 0.430 nan 8.270 nan 0.000 0.469 31 R N -0.130 120.371 120.500 0.002 0.000 2.317 31 R HA 0.169 4.508 4.340 -0.002 0.000 0.208 31 R C 0.242 176.584 176.300 0.069 0.000 0.914 31 R CA -0.105 56.018 56.100 0.039 0.000 1.060 31 R CB 0.224 30.472 30.300 -0.086 0.000 1.015 31 R HN 0.162 nan 8.270 nan 0.000 0.498 32 L N 1.016 122.248 121.223 0.015 0.000 2.461 32 L HA 0.069 4.408 4.340 -0.002 0.000 0.272 32 L C 0.362 177.284 176.870 0.087 0.000 1.197 32 L CA 0.768 55.631 54.840 0.038 0.000 0.836 32 L CB 0.875 42.943 42.059 0.014 0.000 1.105 32 L HN -0.040 nan 8.230 nan 0.000 0.477 33 T N 2.270 116.880 114.554 0.095 0.000 2.894 33 T HA 0.291 4.640 4.350 -0.002 0.000 0.309 33 T C -2.049 172.696 174.700 0.076 0.000 1.208 33 T CA -0.916 61.233 62.100 0.083 0.000 1.016 33 T CB 2.241 71.157 68.868 0.079 0.000 1.192 33 T HN 0.250 nan 8.240 nan 0.000 0.491 34 P HA -0.105 nan 4.420 nan 0.000 0.216 34 P C 1.441 178.768 177.300 0.044 0.000 1.150 34 P CA 1.101 64.232 63.100 0.051 0.000 0.837 34 P CB 0.148 31.869 31.700 0.035 0.000 0.786 35 S N -0.936 114.786 115.700 0.037 0.000 2.496 35 S HA -0.052 4.417 4.470 -0.002 0.000 0.224 35 S C 1.464 176.084 174.600 0.032 0.000 0.996 35 S CA 0.809 59.025 58.200 0.027 0.000 0.927 35 S CB -1.102 62.107 63.200 0.015 0.000 0.774 35 S HN 0.201 nan 8.310 nan 0.000 0.524 36 N N 0.044 118.777 118.700 0.055 0.000 2.205 36 N HA 0.188 4.926 4.740 -0.002 0.000 0.201 36 N C 1.248 176.804 175.510 0.076 0.000 1.128 36 N CA 0.008 53.101 53.050 0.071 0.000 0.867 36 N CB -1.212 37.351 38.487 0.127 0.000 0.996 36 N HN 0.304 nan 8.380 nan 0.000 0.503 37 C N 0.948 120.296 119.300 0.080 0.000 2.398 37 C HA -0.125 4.334 4.460 -0.002 0.000 0.276 37 C C 1.905 176.944 174.990 0.081 0.000 1.222 37 C CA 1.345 60.427 59.018 0.106 0.000 1.746 37 C CB -0.712 27.098 27.740 0.117 0.000 2.039 37 C HN 0.485 nan 8.230 nan 0.000 0.470 38 D N -0.381 120.039 120.400 0.033 0.000 2.183 38 D HA -0.107 4.532 4.640 -0.002 0.000 0.203 38 D C 2.093 178.355 176.300 -0.064 0.000 0.969 38 D CA 0.973 54.965 54.000 -0.014 0.000 0.842 38 D CB -0.639 40.147 40.800 -0.023 0.000 0.957 38 D HN 0.712 nan 8.370 nan 0.000 0.484 39 E N 0.238 120.416 120.200 -0.037 0.000 2.150 39 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 39 E C 1.165 177.734 176.600 -0.052 0.000 0.985 39 E CA 0.526 56.892 56.400 -0.058 0.000 0.814 39 E CB 0.159 29.852 29.700 -0.013 0.000 0.752 39 E HN 0.031 nan 8.360 nan 0.000 0.466 40 L N 0.934 122.159 121.223 0.004 0.000 2.611 40 L HA 0.206 4.545 4.340 -0.002 0.000 0.229 40 L C 0.616 177.516 176.870 0.049 0.000 1.137 40 L CA 0.477 55.329 54.840 0.020 0.000 0.901 40 L CB -0.559 41.517 42.059 0.028 0.000 1.098 40 L HN 0.282 nan 8.230 nan 0.000 0.456 41 L N -2.024 119.201 121.223 0.003 0.000 3.865 41 L HA -0.277 4.062 4.340 -0.002 0.000 0.408 41 L C -0.148 176.845 176.870 0.204 0.000 1.209 41 L CA 0.362 55.217 54.840 0.025 0.000 0.940 41 L CB -2.191 39.862 42.059 -0.010 0.000 1.971 41 L HN 0.089 nan 8.230 nan 0.000 0.899 42 F N 0.329 120.296 119.950 0.029 0.000 2.493 42 F HA 0.343 4.869 4.527 -0.002 0.000 0.329 42 F C 1.456 177.300 175.800 0.074 0.000 1.126 42 F CA -0.684 57.366 58.000 0.084 0.000 0.937 42 F CB 1.137 40.181 39.000 0.075 0.000 1.146 42 F HN -0.076 nan 8.300 nan 0.000 0.442 43 D N 2.091 122.385 120.400 -0.176 0.000 2.133 43 D HA -0.156 4.483 4.640 -0.002 0.000 0.195 43 D C 0.143 176.462 176.300 0.032 0.000 0.997 43 D CA 1.742 55.695 54.000 -0.080 0.000 0.840 43 D CB 0.226 40.936 40.800 -0.149 0.000 0.947 43 D HN 0.453 nan 8.370 nan 0.000 0.452 44 D N -1.662 118.806 120.400 0.115 0.000 2.671 44 D HA 0.153 4.791 4.640 -0.002 0.000 0.273 44 D C -1.066 175.415 176.300 0.303 0.000 1.264 44 D CA -0.588 53.516 54.000 0.173 0.000 0.788 44 D CB 2.284 43.143 40.800 0.100 0.000 1.324 44 D HN -0.328 nan 8.370 nan 0.000 0.424 45 V N 2.029 122.072 119.914 0.215 0.000 2.686 45 V HA 0.374 4.493 4.120 -0.002 0.000 0.295 45 V C 0.668 176.897 176.094 0.224 0.000 1.055 45 V CA -0.163 62.266 62.300 0.214 0.000 1.050 45 V CB 0.767 32.673 31.823 0.138 0.000 0.984 45 V HN 0.382 nan 8.190 nan 0.000 0.482 46 I N 0.106 120.830 120.570 0.256 0.000 2.957 46 I HA 0.548 4.717 4.170 -0.002 0.000 0.310 46 I C -1.050 175.237 176.117 0.283 0.000 1.063 46 I CA -0.996 60.458 61.300 0.258 0.000 1.033 46 I CB 2.017 40.183 38.000 0.278 0.000 1.230 46 I HN 0.641 nan 8.210 nan 0.000 0.447 47 W N 4.808 126.144 121.300 0.059 0.000 2.497 47 W HA 0.423 5.081 4.660 -0.003 0.000 0.354 47 W C 0.444 176.976 176.519 0.022 0.000 1.111 47 W CA -1.047 56.320 57.345 0.037 0.000 1.510 47 W CB 0.036 29.513 29.460 0.028 0.000 1.466 47 W HN 0.474 nan 8.180 nan 0.000 0.409 48 V N 5.689 125.747 119.914 0.239 0.000 2.219 48 V HA -0.431 3.688 4.120 -0.002 0.000 0.248 48 V C 2.121 178.143 176.094 -0.120 0.000 1.053 48 V CA 2.632 64.954 62.300 0.037 0.000 1.009 48 V CB -1.049 30.814 31.823 0.066 0.000 0.636 48 V HN 0.525 nan 8.190 nan 0.000 0.445 49 N N -0.205 118.406 118.700 -0.148 0.000 2.091 49 N HA -0.260 4.479 4.740 -0.002 0.000 0.193 49 N C 1.867 177.089 175.510 -0.480 0.000 1.021 49 N CA 1.806 54.688 53.050 -0.281 0.000 0.862 49 N CB -0.349 38.013 38.487 -0.207 0.000 1.018 49 N HN 0.543 nan 8.380 nan 0.000 0.429 50 Q N 0.311 119.579 119.800 -0.886 0.000 2.079 50 Q HA 0.112 4.451 4.340 -0.002 0.000 0.200 50 Q C 1.869 177.681 176.000 -0.313 0.000 0.974 50 Q CA 1.682 57.045 55.803 -0.733 0.000 0.840 50 Q CB -0.575 27.587 28.738 -0.960 0.000 0.898 50 Q HN 0.379 nan 8.270 nan 0.000 0.430 51 A N 0.586 123.276 122.820 -0.217 0.000 1.908 51 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 51 A C 2.013 179.561 177.584 -0.060 0.000 1.181 51 A CA 1.819 53.800 52.037 -0.093 0.000 0.627 51 A CB -0.493 18.456 19.000 -0.085 0.000 0.818 51 A HN 0.396 nan 8.150 nan 0.000 0.445 52 K N -0.621 119.715 120.400 -0.108 0.000 2.009 52 K HA -0.164 4.155 4.320 -0.002 0.000 0.210 52 K C 2.310 178.929 176.600 0.031 0.000 1.049 52 K CA 1.729 57.983 56.287 -0.056 0.000 0.929 52 K CB -0.238 32.192 32.500 -0.117 0.000 0.714 52 K HN 0.454 nan 8.250 nan 0.000 0.440 53 R N 0.820 121.297 120.500 -0.038 0.000 2.105 53 R HA -0.130 4.209 4.340 -0.002 0.000 0.239 53 R C 1.794 178.151 176.300 0.095 0.000 1.135 53 R CA 1.519 57.632 56.100 0.021 0.000 0.967 53 R CB -0.270 29.991 30.300 -0.064 0.000 0.861 53 R HN 0.255 nan 8.270 nan 0.000 0.442 54 D N -0.458 119.973 120.400 0.052 0.000 2.183 54 D HA -0.129 4.509 4.640 -0.002 0.000 0.203 54 D C 1.711 178.106 176.300 0.159 0.000 0.969 54 D CA 1.176 55.224 54.000 0.081 0.000 0.842 54 D CB -0.168 40.656 40.800 0.040 0.000 0.957 54 D HN 0.338 nan 8.370 nan 0.000 0.484 55 H N -0.247 118.888 119.070 0.108 0.000 2.333 55 H HA -0.054 4.501 4.556 -0.002 0.000 0.302 55 H C 1.875 177.342 175.328 0.231 0.000 1.075 55 H CA 1.226 57.384 56.048 0.184 0.000 1.348 55 H CB -0.421 29.412 29.762 0.118 0.000 1.393 55 H HN 0.044 nan 8.280 nan 0.000 0.509 56 F N 0.750 120.765 119.950 0.108 0.000 2.126 56 F HA -0.237 4.289 4.527 -0.003 0.000 0.299 56 F C 2.269 178.068 175.800 -0.002 0.000 1.096 56 F CA 1.989 60.006 58.000 0.028 0.000 1.255 56 F CB -0.189 38.821 39.000 0.016 0.000 0.997 56 F HN 0.349 nan 8.300 nan 0.000 0.479 57 D N -0.454 119.975 120.400 0.048 0.000 2.144 57 D HA -0.285 4.354 4.640 -0.002 0.000 0.199 57 D C 2.106 178.374 176.300 -0.054 0.000 0.984 57 D CA 1.386 55.369 54.000 -0.029 0.000 0.834 57 D CB -0.467 40.369 40.800 0.059 0.000 0.955 57 D HN 0.299 nan 8.370 nan 0.000 0.465 58 F N 0.827 120.665 119.950 -0.187 0.000 2.075 58 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 58 F C 2.113 177.745 175.800 -0.279 0.000 1.113 58 F CA 1.157 59.031 58.000 -0.210 0.000 1.218 58 F CB -0.865 37.991 39.000 -0.240 0.000 0.984 58 F HN -0.071 nan 8.300 nan 0.000 0.472 59 V N 0.331 119.915 119.914 -0.551 0.000 2.287 59 V HA -0.371 3.748 4.120 -0.002 0.000 0.248 59 V C 2.395 178.162 176.094 -0.546 0.000 1.053 59 V CA 2.565 64.479 62.300 -0.645 0.000 1.027 59 V CB -1.336 30.192 31.823 -0.492 0.000 0.646 59 V HN 0.466 nan 8.190 nan 0.000 0.447 60 T N -0.768 113.422 114.554 -0.608 0.000 2.684 60 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 60 T C 1.108 175.638 174.700 -0.283 0.000 1.036 60 T CA 1.064 62.877 62.100 -0.478 0.000 1.148 60 T CB -0.162 68.404 68.868 -0.503 0.000 0.863 60 T HN 0.462 nan 8.240 nan 0.000 0.436 64 E N 1.389 121.514 120.200 -0.125 0.000 2.331 64 E HA -0.133 4.216 4.350 -0.002 0.000 0.199 64 E C 1.034 177.590 176.600 -0.073 0.000 1.008 64 E CA 0.954 57.301 56.400 -0.088 0.000 0.843 64 E CB 0.050 29.701 29.700 -0.083 0.000 0.761 64 E HN 0.139 nan 8.360 nan 0.000 0.507 65 R N -0.896 119.554 120.500 -0.083 0.000 2.427 65 R HA 0.108 4.446 4.340 -0.002 0.000 0.262 65 R C 0.851 177.113 176.300 -0.063 0.000 0.943 65 R CA 0.443 56.504 56.100 -0.066 0.000 1.081 65 R CB 0.898 31.160 30.300 -0.064 0.000 1.166 65 R HN 0.196 nan 8.270 nan 0.000 0.534 66 G N 1.197 109.956 108.800 -0.069 0.000 2.157 66 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.239 66 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.239 66 G C 0.167 175.024 174.900 -0.072 0.000 0.982 66 G CA -0.430 44.632 45.100 -0.063 0.000 0.650 66 G HN 0.211 nan 8.290 nan 0.000 0.527 67 I N 1.192 121.708 120.570 -0.090 0.000 2.428 67 I HA 0.311 4.480 4.170 -0.002 0.000 0.289 67 I C 0.096 176.150 176.117 -0.106 0.000 1.019 67 I CA -0.602 60.637 61.300 -0.100 0.000 1.351 67 I CB 1.146 39.075 38.000 -0.119 0.000 1.412 67 I HN 0.039 nan 8.210 nan 0.000 0.513 68 D N 6.268 126.608 120.400 -0.100 0.000 2.352 68 D HA 0.218 4.857 4.640 -0.002 0.000 0.245 68 D C -0.756 175.482 176.300 -0.103 0.000 1.224 68 D CA -0.100 53.843 54.000 -0.095 0.000 0.879 68 D CB 0.866 41.609 40.800 -0.094 0.000 1.057 68 D HN 0.102 nan 8.370 nan 0.000 0.491 69 V N 5.796 125.648 119.914 -0.103 0.000 2.333 69 V HA 0.262 4.381 4.120 -0.002 0.000 0.274 69 V C 0.314 176.374 176.094 -0.056 0.000 1.028 69 V CA -0.721 61.515 62.300 -0.106 0.000 0.851 69 V CB 0.937 32.662 31.823 -0.163 0.000 1.000 69 V HN 0.448 nan 8.190 nan 0.000 0.456 70 L N 4.755 125.959 121.223 -0.032 0.000 2.275 70 L HA 0.570 4.909 4.340 -0.002 0.000 0.288 70 L C 0.436 177.331 176.870 0.042 0.000 1.046 70 L CA -0.114 54.728 54.840 0.003 0.000 0.805 70 L CB 1.246 43.311 42.059 0.009 0.000 1.193 70 L HN 0.572 nan 8.230 nan 0.000 0.426 74 N N 1.288 120.069 118.700 0.134 0.000 2.106 74 N HA -0.047 4.691 4.740 -0.002 0.000 0.188 74 N C 1.794 177.346 175.510 0.070 0.000 1.029 74 N CA 1.363 54.468 53.050 0.091 0.000 0.848 74 N CB -0.123 38.411 38.487 0.079 0.000 1.007 74 N HN 0.261 nan 8.380 nan 0.000 0.423 75 L N 0.896 122.128 121.223 0.015 0.000 2.042 75 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 75 L C 2.419 179.318 176.870 0.049 0.000 1.076 75 L CA 0.899 55.699 54.840 -0.067 0.000 0.749 75 L CB -0.417 41.554 42.059 -0.145 0.000 0.893 75 L HN 0.194 nan 8.230 nan 0.000 0.432 76 L N -0.746 120.492 121.223 0.024 0.000 2.109 76 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 76 L C 2.552 179.453 176.870 0.052 0.000 1.086 76 L CA 1.435 56.290 54.840 0.025 0.000 0.760 76 L CB -0.304 41.732 42.059 -0.038 0.000 0.910 76 L HN 0.301 nan 8.230 nan 0.000 0.437 77 T N -0.238 114.351 114.554 0.059 0.000 2.708 77 T HA -0.212 4.137 4.350 -0.002 0.000 0.266 77 T C 1.614 176.356 174.700 0.071 0.000 1.037 77 T CA 1.694 63.828 62.100 0.057 0.000 1.146 77 T CB -0.087 68.817 68.868 0.061 0.000 0.865 77 T HN 0.447 nan 8.240 nan 0.000 0.435 78 E N 0.394 120.665 120.200 0.119 0.000 2.046 78 E HA -0.071 4.278 4.350 -0.002 0.000 0.190 78 E C 2.517 179.197 176.600 0.133 0.000 0.982 78 E CA 1.239 57.721 56.400 0.136 0.000 0.800 78 E CB -0.271 29.567 29.700 0.229 0.000 0.756 78 E HN 0.313 nan 8.360 nan 0.000 0.449 79 T N 2.175 116.857 114.554 0.214 0.000 2.699 79 T HA -0.167 4.182 4.350 -0.002 0.000 0.268 79 T C 1.991 176.716 174.700 0.041 0.000 1.036 79 T CA 1.477 63.681 62.100 0.172 0.000 1.147 79 T CB -0.328 68.661 68.868 0.202 0.000 0.862 79 T HN 0.343 nan 8.240 nan 0.000 0.446 80 I N -0.667 119.916 120.570 0.022 0.000 3.564 80 I HA 0.108 4.277 4.170 -0.002 0.000 0.294 80 I C 1.926 178.026 176.117 -0.029 0.000 1.289 80 I CA 0.609 61.894 61.300 -0.024 0.000 1.325 80 I CB -0.480 37.512 38.000 -0.014 0.000 1.039 80 I HN 0.145 nan 8.210 nan 0.000 0.474 81 Q N 1.675 121.470 119.800 -0.009 0.000 2.369 81 Q HA -0.049 4.290 4.340 -0.002 0.000 0.206 81 Q C 0.487 176.472 176.000 -0.025 0.000 0.963 81 Q CA 0.434 56.230 55.803 -0.012 0.000 0.894 81 Q CB -0.269 28.470 28.738 0.002 0.000 0.965 81 Q HN 0.532 nan 8.270 nan 0.000 0.475 82 N N 1.378 120.055 118.700 -0.038 0.000 2.415 82 N HA 0.057 4.796 4.740 -0.002 0.000 0.246 82 N C -2.190 173.260 175.510 -0.099 0.000 1.078 82 N CA -2.046 50.972 53.050 -0.053 0.000 0.942 82 N CB 1.314 39.778 38.487 -0.038 0.000 1.140 82 N HN -0.198 nan 8.380 nan 0.000 0.501 83 P HA -0.204 nan 4.420 nan 0.000 0.218 83 P C 0.818 178.063 177.300 -0.091 0.000 1.150 83 P CA 1.243 64.306 63.100 -0.061 0.000 0.841 83 P CB 0.356 32.039 31.700 -0.028 0.000 0.784 84 E N -0.817 119.313 120.200 -0.118 0.000 2.158 84 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 84 E C 1.896 178.229 176.600 -0.445 0.000 0.982 84 E CA 0.776 57.095 56.400 -0.135 0.000 0.823 84 E CB -0.277 29.426 29.700 0.005 0.000 0.766 84 E HN 0.114 nan 8.360 nan 0.000 0.468 85 A N 1.403 123.749 122.820 -0.789 0.000 1.968 85 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 85 A C 2.107 179.439 177.584 -0.420 0.000 1.169 85 A CA 0.446 51.720 52.037 -1.271 0.000 0.638 85 A CB -0.354 18.016 19.000 -1.049 0.000 0.812 85 A HN 0.345 nan 8.150 nan 0.000 0.446 86 L N -0.253 120.839 121.223 -0.219 0.000 2.044 86 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 86 L C 2.414 179.280 176.870 -0.008 0.000 1.075 86 L CA 2.394 57.192 54.840 -0.071 0.000 0.747 86 L CB -0.616 41.407 42.059 -0.060 0.000 0.903 86 L HN 0.555 nan 8.230 nan 0.000 0.435 87 K N -0.719 119.670 120.400 -0.018 0.000 2.063 87 K HA -0.296 4.023 4.320 -0.002 0.000 0.208 87 K C 2.082 178.746 176.600 0.107 0.000 1.048 87 K CA 2.180 58.486 56.287 0.033 0.000 0.928 87 K CB -0.570 31.947 32.500 0.029 0.000 0.713 87 K HN 0.402 nan 8.250 nan 0.000 0.442 88 W N 1.375 122.616 121.300 -0.098 0.000 2.335 88 W HA -0.199 4.460 4.660 -0.002 0.000 0.311 88 W C 1.606 178.126 176.519 0.001 0.000 1.213 88 W CA 1.842 59.179 57.345 -0.013 0.000 1.274 88 W CB -0.144 29.340 29.460 0.039 0.000 1.148 88 W HN 0.036 nan 8.180 nan 0.000 0.498 89 I N 0.191 121.029 120.570 0.446 0.000 2.113 89 I HA -0.354 3.815 4.170 -0.002 0.000 0.238 89 I C 2.434 178.586 176.117 0.057 0.000 1.070 89 I CA 1.459 62.925 61.300 0.278 0.000 1.332 89 I CB -0.875 37.270 38.000 0.241 0.000 1.044 89 I HN -0.015 nan 8.210 nan 0.000 0.402 90 L N 0.205 121.457 121.223 0.049 0.000 2.191 90 L HA -0.226 4.112 4.340 -0.002 0.000 0.212 90 L C 1.952 178.812 176.870 -0.017 0.000 1.103 90 L CA 1.049 55.898 54.840 0.016 0.000 0.769 90 L CB -0.696 41.376 42.059 0.021 0.000 0.908 90 L HN 0.293 nan 8.230 nan 0.000 0.438 91 D N -0.007 120.369 120.400 -0.041 0.000 2.178 91 D HA -0.120 4.519 4.640 -0.002 0.000 0.202 91 D C 2.331 178.562 176.300 -0.116 0.000 0.974 91 D CA 1.039 54.997 54.000 -0.071 0.000 0.841 91 D CB 0.094 40.845 40.800 -0.082 0.000 0.953 91 D HN 0.283 nan 8.370 nan 0.000 0.478 92 R N -0.046 120.350 120.500 -0.174 0.000 2.128 92 R HA 0.117 4.456 4.340 -0.002 0.000 0.211 92 R C 2.138 178.376 176.300 -0.103 0.000 1.067 92 R CA 0.483 56.467 56.100 -0.194 0.000 1.010 92 R CB 0.140 30.228 30.300 -0.353 0.000 0.922 92 R HN -0.012 nan 8.270 nan 0.000 0.457 93 K N 0.732 121.093 120.400 -0.065 0.000 2.167 93 K HA 0.062 4.380 4.320 -0.002 0.000 0.203 93 K C 0.096 176.693 176.600 -0.005 0.000 1.052 93 K CA 0.802 57.077 56.287 -0.020 0.000 0.956 93 K CB 0.362 32.867 32.500 0.008 0.000 0.735 93 K HN 0.037 nan 8.250 nan 0.000 0.451 94 I N 2.550 123.116 120.570 -0.006 0.000 2.412 94 I HA 0.110 4.279 4.170 -0.002 0.000 0.279 94 I C -0.375 175.740 176.117 -0.003 0.000 1.063 94 I CA -0.618 60.685 61.300 0.006 0.000 1.193 94 I CB 1.254 39.266 38.000 0.020 0.000 1.370 94 I HN 0.126 nan 8.210 nan 0.000 0.479 95 T N 1.144 115.696 114.554 -0.003 0.000 2.907 95 T HA 0.608 4.957 4.350 -0.002 0.000 0.290 95 T C 0.907 175.608 174.700 0.002 0.000 1.066 95 T CA -0.304 61.792 62.100 -0.007 0.000 1.012 95 T CB 2.181 71.039 68.868 -0.017 0.000 1.184 95 T HN 0.345 nan 8.240 nan 0.000 0.522 96 A N 0.487 123.307 122.820 0.000 0.000 1.930 96 A HA 0.006 4.324 4.320 -0.002 0.000 0.217 96 A C 1.857 179.446 177.584 0.008 0.000 1.175 96 A CA 1.576 53.617 52.037 0.006 0.000 0.627 96 A CB -1.060 17.942 19.000 0.003 0.000 0.815 96 A HN 0.872 nan 8.150 nan 0.000 0.443 97 D N -0.109 120.293 120.400 0.003 0.000 2.144 97 D HA -0.117 4.522 4.640 -0.002 0.000 0.199 97 D C 2.385 178.691 176.300 0.010 0.000 0.984 97 D CA 1.832 55.834 54.000 0.004 0.000 0.834 97 D CB -0.131 40.668 40.800 -0.003 0.000 0.955 97 D HN 0.599 nan 8.370 nan 0.000 0.465 98 S N -1.020 114.686 115.700 0.011 0.000 2.483 98 S HA 0.042 4.511 4.470 -0.002 0.000 0.221 98 S C 1.780 176.397 174.600 0.028 0.000 1.030 98 S CA 0.155 58.367 58.200 0.019 0.000 0.925 98 S CB 0.352 63.561 63.200 0.015 0.000 0.795 98 S HN 0.064 nan 8.310 nan 0.000 0.511 99 V N 0.651 120.580 119.914 0.025 0.000 3.455 99 V HA 0.515 4.634 4.120 -0.002 0.000 0.250 99 V C 1.082 177.194 176.094 0.030 0.000 1.230 99 V CA 0.560 62.878 62.300 0.030 0.000 1.105 99 V CB -0.159 31.679 31.823 0.025 0.000 0.850 99 V HN 0.872 nan 8.190 nan 0.000 0.461 100 G N -0.312 108.503 108.800 0.026 0.000 2.770 100 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.686 100 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.686 100 G C 0.038 174.948 174.900 0.017 0.000 1.180 100 G CA -0.215 44.902 45.100 0.028 0.000 0.767 100 G HN 0.072 nan 8.290 nan 0.000 0.646 101 L N 1.401 122.633 121.223 0.015 0.000 1.997 101 L HA -0.087 4.252 4.340 -0.002 0.000 0.216 101 L C 3.000 179.872 176.870 0.003 0.000 1.074 101 L CA 2.342 57.187 54.840 0.008 0.000 0.763 101 L CB -0.443 41.621 42.059 0.008 0.000 0.890 101 L HN 0.886 nan 8.230 nan 0.000 0.434 102 G N -1.115 107.685 108.800 0.000 0.000 2.776 102 G HA2 0.065 4.024 3.960 -0.002 0.000 0.209 102 G HA3 0.065 4.024 3.960 -0.002 0.000 0.209 102 G C 1.253 176.142 174.900 -0.017 0.000 1.145 102 G CA 0.147 45.240 45.100 -0.011 0.000 0.791 102 G HN 0.314 nan 8.290 nan 0.000 0.530 103 L N -0.227 120.991 121.223 -0.009 0.000 2.993 103 L HA 0.115 4.454 4.340 -0.002 0.000 0.264 103 L C 2.769 179.638 176.870 -0.001 0.000 1.154 103 L CA 0.768 55.599 54.840 -0.014 0.000 0.972 103 L CB 0.043 42.090 42.059 -0.019 0.000 1.373 103 L HN 0.180 nan 8.230 nan 0.000 0.564 104 T N -1.901 112.656 114.554 0.006 0.000 2.580 104 T HA -0.302 4.047 4.350 -0.002 0.000 0.265 104 T C 2.086 176.797 174.700 0.019 0.000 1.063 104 T CA 1.969 64.077 62.100 0.013 0.000 1.170 104 T CB -0.754 68.120 68.868 0.009 0.000 0.863 104 T HN 0.320 nan 8.240 nan 0.000 0.418 105 S N 2.944 118.652 115.700 0.014 0.000 2.365 105 S HA -0.306 4.162 4.470 -0.002 0.000 0.221 105 S C 2.286 176.904 174.600 0.030 0.000 1.037 105 S CA 2.257 60.468 58.200 0.019 0.000 1.060 105 S CB -0.853 62.354 63.200 0.011 0.000 0.974 105 S HN 0.876 nan 8.310 nan 0.000 0.427 106 E N 0.936 121.148 120.200 0.020 0.000 2.110 106 E HA -0.119 4.229 4.350 -0.002 0.000 0.193 106 E C 2.395 179.035 176.600 0.066 0.000 0.988 106 E CA 1.189 57.607 56.400 0.030 0.000 0.804 106 E CB -0.629 29.067 29.700 -0.008 0.000 0.745 106 E HN 0.551 nan 8.360 nan 0.000 0.458 107 L N 1.098 122.349 121.223 0.046 0.000 2.017 107 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 107 L C 2.844 179.818 176.870 0.175 0.000 1.073 107 L CA 1.920 56.816 54.840 0.093 0.000 0.745 107 L CB -0.379 41.709 42.059 0.047 0.000 0.894 107 L HN 0.218 nan 8.230 nan 0.000 0.432 108 R N -1.005 119.558 120.500 0.105 0.000 2.148 108 R HA -0.123 4.216 4.340 -0.002 0.000 0.227 108 R C 2.337 178.692 176.300 0.091 0.000 1.103 108 R CA 1.407 57.560 56.100 0.089 0.000 0.983 108 R CB 0.054 30.384 30.300 0.050 0.000 0.874 108 R HN 0.288 nan 8.270 nan 0.000 0.451 109 S N 0.051 115.814 115.700 0.105 0.000 2.345 109 S HA -0.174 4.295 4.470 -0.002 0.000 0.220 109 S C 1.148 175.827 174.600 0.131 0.000 1.031 109 S CA 1.322 59.580 58.200 0.096 0.000 0.996 109 S CB -0.411 62.844 63.200 0.091 0.000 0.882 109 S HN 0.542 nan 8.310 nan 0.000 0.445 110 W N 2.467 123.752 121.300 -0.026 0.000 2.311 110 W HA -0.195 4.464 4.660 -0.002 0.000 0.326 110 W C 1.773 178.276 176.519 -0.027 0.000 1.239 110 W CA 1.521 58.846 57.345 -0.033 0.000 1.258 110 W CB -0.924 28.500 29.460 -0.060 0.000 1.165 110 W HN 0.212 nan 8.180 nan 0.000 0.466 111 L N 0.436 121.612 121.223 -0.077 0.000 1.997 111 L HA -0.321 4.018 4.340 -0.002 0.000 0.216 111 L C 2.414 179.146 176.870 -0.231 0.000 1.074 111 L CA 2.245 56.897 54.840 -0.313 0.000 0.763 111 L CB -1.162 40.867 42.059 -0.050 0.000 0.890 111 L HN 0.105 nan 8.230 nan 0.000 0.434 112 E N -0.499 119.642 120.200 -0.098 0.000 2.333 112 E HA -0.180 4.169 4.350 -0.002 0.000 0.198 112 E C 1.934 178.477 176.600 -0.095 0.000 1.007 112 E CA 1.207 57.564 56.400 -0.072 0.000 0.845 112 E CB -0.044 29.640 29.700 -0.025 0.000 0.766 112 E HN 0.506 nan 8.360 nan 0.000 0.507 113 S N -0.098 115.519 115.700 -0.138 0.000 2.605 113 S HA 0.112 4.581 4.470 -0.002 0.000 0.217 113 S C 0.483 174.976 174.600 -0.179 0.000 0.958 113 S CA -0.333 57.792 58.200 -0.125 0.000 0.919 113 S CB -0.071 63.081 63.200 -0.080 0.000 0.780 113 S HN 0.014 nan 8.310 nan 0.000 0.507 114 L N 2.221 123.301 121.223 -0.237 0.000 2.334 114 L HA 0.498 4.837 4.340 -0.002 0.000 0.275 114 L C 0.263 177.064 176.870 -0.116 0.000 1.036 114 L CA -1.129 53.584 54.840 -0.213 0.000 0.807 114 L CB 1.273 43.147 42.059 -0.310 0.000 1.231 114 L HN 0.349 nan 8.230 nan 0.000 0.438 115 E N 1.512 121.664 120.200 -0.079 0.000 2.415 115 E HA 0.056 4.405 4.350 -0.002 0.000 0.262 115 E C -2.138 174.435 176.600 -0.045 0.000 1.038 115 E CA -1.321 55.049 56.400 -0.050 0.000 0.921 115 E CB 0.160 29.839 29.700 -0.035 0.000 0.950 115 E HN 0.314 nan 8.360 nan 0.000 0.438 116 P HA -0.273 nan 4.420 nan 0.000 0.216 116 P C 1.095 178.389 177.300 -0.010 0.000 1.167 116 P CA 1.402 64.491 63.100 -0.017 0.000 0.914 116 P CB 0.088 31.785 31.700 -0.005 0.000 0.793 117 R N -0.166 120.329 120.500 -0.008 0.000 2.096 117 R HA -0.169 4.170 4.340 -0.002 0.000 0.240 117 R C 2.251 178.536 176.300 -0.024 0.000 1.139 117 R CA 1.542 57.639 56.100 -0.005 0.000 0.952 117 R CB -1.101 29.190 30.300 -0.015 0.000 0.854 117 R HN 0.313 nan 8.270 nan 0.000 0.436 118 K N 0.839 121.211 120.400 -0.047 0.000 2.057 118 K HA -0.048 4.270 4.320 -0.002 0.000 0.206 118 K C 2.257 178.830 176.600 -0.044 0.000 1.050 118 K CA 0.755 56.990 56.287 -0.086 0.000 0.935 118 K CB -0.131 32.333 32.500 -0.060 0.000 0.715 118 K HN 0.079 nan 8.250 nan 0.000 0.439 119 L N 0.418 121.634 121.223 -0.012 0.000 2.017 119 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 119 L C 2.307 179.205 176.870 0.045 0.000 1.073 119 L CA 1.543 56.394 54.840 0.020 0.000 0.745 119 L CB -0.412 41.627 42.059 -0.033 0.000 0.894 119 L HN 0.293 nan 8.230 nan 0.000 0.432 120 A N -0.916 121.916 122.820 0.020 0.000 2.070 120 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 120 A C 2.045 179.645 177.584 0.028 0.000 1.159 120 A CA 1.580 53.627 52.037 0.017 0.000 0.656 120 A CB -0.412 18.599 19.000 0.018 0.000 0.800 120 A HN 0.558 nan 8.150 nan 0.000 0.453 121 E N -1.655 118.561 120.200 0.026 0.000 2.107 121 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 121 E C 1.536 178.129 176.600 -0.013 0.000 0.982 121 E CA 1.023 57.430 56.400 0.011 0.000 0.809 121 E CB -0.152 29.460 29.700 -0.146 0.000 0.756 121 E HN 0.798 nan 8.360 nan 0.000 0.459 122 Y N 0.556 120.880 120.300 0.040 0.000 2.286 122 Y HA -0.057 4.492 4.550 -0.003 0.000 0.293 122 Y C 2.082 178.000 175.900 0.030 0.000 1.124 122 Y CA 0.551 58.686 58.100 0.058 0.000 1.178 122 Y CB -0.208 38.317 38.460 0.108 0.000 1.010 122 Y HN -0.002 nan 8.280 nan 0.000 0.536 123 L N -0.637 120.686 121.223 0.165 0.000 2.042 123 L HA -0.272 4.066 4.340 -0.002 0.000 0.210 123 L C 2.072 178.961 176.870 0.032 0.000 1.076 123 L CA 1.665 56.554 54.840 0.083 0.000 0.749 123 L CB -0.543 41.542 42.059 0.044 0.000 0.893 123 L HN 0.251 nan 8.230 nan 0.000 0.432 124 I N -0.895 119.672 120.570 -0.005 0.000 2.400 124 I HA -0.092 4.076 4.170 -0.002 0.000 0.248 124 I C 2.256 178.357 176.117 -0.027 0.000 1.109 124 I CA 1.128 62.397 61.300 -0.053 0.000 1.425 124 I CB -0.400 37.500 38.000 -0.166 0.000 1.094 124 I HN 0.199 nan 8.210 nan 0.000 0.425 125 G N 0.385 109.195 108.800 0.017 0.000 2.985 125 G HA2 0.365 4.324 3.960 -0.002 0.000 0.209 125 G HA3 0.365 4.324 3.960 -0.002 0.000 0.209 125 G C 0.820 175.699 174.900 -0.034 0.000 1.165 125 G CA 0.422 45.514 45.100 -0.012 0.000 0.776 125 G HN 0.564 nan 8.290 nan 0.000 0.541 126 G N -1.471 107.331 108.800 0.004 0.000 2.846 126 G HA2 0.030 3.989 3.960 -0.002 0.000 0.660 126 G HA3 0.030 3.989 3.960 -0.002 0.000 0.660 126 G C -0.717 174.239 174.900 0.093 0.000 1.464 126 G CA -0.371 44.705 45.100 -0.040 0.000 0.891 126 G HN 0.916 nan 8.290 nan 0.000 0.552 127 V N 0.650 120.594 119.914 0.050 0.000 2.638 127 V HA 0.820 4.939 4.120 -0.002 0.000 0.306 127 V C 0.709 176.866 176.094 0.106 0.000 1.052 127 V CA -0.099 62.242 62.300 0.068 0.000 0.885 127 V CB 1.444 33.278 31.823 0.017 0.000 0.999 127 V HN 2.134 nan 8.190 nan 0.000 0.424 128 A N 2.856 125.745 122.820 0.114 0.000 2.306 128 A HA 0.847 5.165 4.320 -0.002 0.000 0.330 128 A C 1.257 178.828 177.584 -0.022 0.000 1.146 128 A CA 0.116 52.260 52.037 0.178 0.000 0.827 128 A CB 1.452 20.596 19.000 0.240 0.000 1.178 128 A HN 1.373 nan 8.150 nan 0.000 0.490 129 A N 0.599 123.405 122.820 -0.023 0.000 1.940 129 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 129 A C 1.401 178.905 177.584 -0.132 0.000 1.176 129 A CA 2.061 54.037 52.037 -0.101 0.000 0.631 129 A CB -0.625 18.330 19.000 -0.076 0.000 0.814 129 A HN 0.840 nan 8.150 nan 0.000 0.446 130 D N 0.167 120.523 120.400 -0.073 0.000 2.218 130 D HA -0.134 4.505 4.640 -0.002 0.000 0.204 130 D C 0.817 177.056 176.300 -0.102 0.000 0.976 130 D CA 1.283 55.244 54.000 -0.064 0.000 0.853 130 D CB -0.336 40.460 40.800 -0.007 0.000 0.939 130 D HN 0.462 nan 8.370 nan 0.000 0.481 131 D N 0.699 121.008 120.400 -0.151 0.000 2.219 131 D HA -0.011 4.628 4.640 -0.002 0.000 0.205 131 D C 1.209 177.190 176.300 -0.532 0.000 0.970 131 D CA 0.299 54.161 54.000 -0.230 0.000 0.851 131 D CB 0.373 41.005 40.800 -0.278 0.000 0.943 131 D HN 0.243 nan 8.370 nan 0.000 0.488 132 L N 1.341 122.188 121.223 -0.628 0.000 2.453 132 L HA 0.194 4.533 4.340 -0.002 0.000 0.261 132 L C -2.004 174.623 176.870 -0.405 0.000 1.179 132 L CA -1.666 52.716 54.840 -0.764 0.000 0.813 132 L CB 0.030 41.740 42.059 -0.582 0.000 1.110 132 L HN -0.288 nan 8.230 nan 0.000 0.466 133 P HA 0.077 nan 4.420 nan 0.000 0.271 133 P C -0.617 176.610 177.300 -0.121 0.000 1.226 133 P CA -0.260 62.758 63.100 -0.136 0.000 0.765 133 P CB 0.732 32.397 31.700 -0.058 0.000 0.835 134 A N 3.520 126.290 122.820 -0.083 0.000 2.608 134 A HA 0.338 4.656 4.320 -0.002 0.000 0.239 134 A C 0.743 178.285 177.584 -0.071 0.000 1.018 134 A CA 1.175 53.168 52.037 -0.074 0.000 0.766 134 A CB -0.676 18.295 19.000 -0.048 0.000 0.928 134 A HN 0.663 nan 8.150 nan 0.000 0.512 135 S N 0.710 116.363 115.700 -0.078 0.000 2.694 135 S HA 0.531 5.000 4.470 -0.002 0.000 0.273 135 S C 0.419 174.973 174.600 -0.076 0.000 1.180 135 S CA 0.007 58.165 58.200 -0.070 0.000 0.864 135 S CB 0.368 63.524 63.200 -0.073 0.000 1.198 135 S HN 0.738 nan 8.310 nan 0.000 0.499 136 E N 1.653 121.810 120.200 -0.070 0.000 2.004 136 E HA 0.185 4.534 4.350 -0.002 0.000 0.192 136 E C 2.110 178.650 176.600 -0.101 0.000 0.987 136 E CA 1.280 57.633 56.400 -0.078 0.000 0.822 136 E CB -1.481 28.181 29.700 -0.064 0.000 0.779 136 E HN 0.790 nan 8.360 nan 0.000 0.458 137 G N 1.002 109.747 108.800 -0.092 0.000 2.529 137 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.219 137 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.219 137 G C 1.804 176.629 174.900 -0.125 0.000 1.177 137 G CA 1.977 47.015 45.100 -0.103 0.000 0.773 137 G HN 0.486 nan 8.290 nan 0.000 0.573 138 A N 0.868 123.617 122.820 -0.118 0.000 1.978 138 A HA -0.123 4.196 4.320 -0.002 0.000 0.220 138 A C 2.262 179.769 177.584 -0.129 0.000 1.170 138 A CA 2.100 54.060 52.037 -0.127 0.000 0.636 138 A CB -0.415 18.501 19.000 -0.141 0.000 0.810 138 A HN 0.387 nan 8.150 nan 0.000 0.448 139 N N 0.061 118.685 118.700 -0.128 0.000 2.354 139 N HA -0.068 4.670 4.740 -0.002 0.000 0.179 139 N C 1.673 177.073 175.510 -0.184 0.000 1.021 139 N CA 1.404 54.378 53.050 -0.127 0.000 0.887 139 N CB -0.469 37.955 38.487 -0.104 0.000 0.974 139 N HN 0.787 nan 8.380 nan 0.000 0.437 140 I N -2.147 118.275 120.570 -0.247 0.000 2.546 140 I HA -0.078 4.091 4.170 -0.002 0.000 0.255 140 I C 1.578 177.352 176.117 -0.571 0.000 1.163 140 I CA 0.883 61.921 61.300 -0.437 0.000 1.457 140 I CB -0.235 37.479 38.000 -0.476 0.000 1.092 140 I HN -0.040 nan 8.210 nan 0.000 0.434 141 L N 1.136 122.168 121.223 -0.319 0.000 2.027 141 L HA -0.041 4.298 4.340 -0.002 0.000 0.206 141 L C 1.702 178.513 176.870 -0.098 0.000 1.074 141 L CA 1.216 55.951 54.840 -0.174 0.000 0.745 141 L CB -0.514 41.496 42.059 -0.081 0.000 0.898 141 L HN 0.248 nan 8.230 nan 0.000 0.433 145 R N 1.127 121.690 120.500 0.105 0.000 2.062 145 R HA -0.105 4.233 4.340 -0.002 0.000 0.226 145 R C 1.794 178.118 176.300 0.039 0.000 1.125 145 R CA 1.994 58.126 56.100 0.054 0.000 0.966 145 R CB 0.122 30.427 30.300 0.008 0.000 0.861 145 R HN 0.103 nan 8.270 nan 0.000 0.433 146 E N -0.145 120.095 120.200 0.066 0.000 2.051 146 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 146 E C 1.458 178.042 176.600 -0.027 0.000 0.991 146 E CA 1.664 58.077 56.400 0.020 0.000 0.799 146 E CB -0.234 29.502 29.700 0.059 0.000 0.748 146 E HN 0.438 nan 8.360 nan 0.000 0.449 147 Y N -0.957 119.325 120.300 -0.031 0.000 2.490 147 Y HA 0.214 4.763 4.550 -0.002 0.000 0.285 147 Y C 1.719 177.586 175.900 -0.055 0.000 1.117 147 Y CA 0.559 58.639 58.100 -0.033 0.000 1.262 147 Y CB 0.408 38.856 38.460 -0.021 0.000 1.043 147 Y HN 0.006 nan 8.280 nan 0.000 0.553 148 L N -2.360 118.890 121.223 0.045 0.000 2.749 148 L HA 0.377 4.716 4.340 -0.002 0.000 0.242 148 L C 1.360 178.245 176.870 0.025 0.000 1.103 148 L CA 0.530 55.342 54.840 -0.045 0.000 0.906 148 L CB 0.430 42.288 42.059 -0.334 0.000 1.228 148 L HN 0.196 nan 8.230 nan 0.000 0.517 149 G N 0.434 109.253 108.800 0.033 0.000 2.149 149 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.235 149 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.235 149 G C 0.085 175.068 174.900 0.139 0.000 1.018 149 G CA -0.121 45.014 45.100 0.059 0.000 0.728 149 G HN 0.483 nan 8.290 nan 0.000 0.508 150 H N 0.021 119.078 119.070 -0.021 0.000 2.607 150 H HA 0.394 4.949 4.556 -0.002 0.000 0.367 150 H C 0.354 175.618 175.328 -0.106 0.000 1.181 150 H CA 0.125 56.145 56.048 -0.047 0.000 1.402 150 H CB 0.835 30.589 29.762 -0.013 0.000 1.474 150 H HN 0.177 nan 8.280 nan 0.000 0.596 151 S N 1.665 117.329 115.700 -0.060 0.000 3.036 151 S HA -0.046 4.423 4.470 -0.002 0.000 0.301 151 S C 0.816 175.190 174.600 -0.376 0.000 1.205 151 S CA -0.589 57.430 58.200 -0.301 0.000 0.999 151 S CB -0.010 63.021 63.200 -0.282 0.000 1.337 151 S HN 0.662 nan 8.310 nan 0.000 0.515 152 S N 1.958 117.444 115.700 -0.356 0.000 3.062 152 S HA -0.040 4.429 4.470 -0.002 0.000 0.248 152 S C -0.072 174.449 174.600 -0.130 0.000 1.015 152 S CA 0.156 58.234 58.200 -0.202 0.000 1.109 152 S CB -1.027 62.089 63.200 -0.140 0.000 0.850 152 S HN 0.397 nan 8.310 nan 0.000 0.531 153 F N 1.454 121.422 119.950 0.029 0.000 2.371 153 F HA 0.416 4.941 4.527 -0.004 0.000 0.363 153 F C 1.229 177.035 175.800 0.010 0.000 1.122 153 F CA -2.143 55.865 58.000 0.014 0.000 1.129 153 F CB 0.538 39.548 39.000 0.016 0.000 1.173 153 F HN 0.026 nan 8.300 nan 0.000 0.489 154 L N 2.547 123.876 121.223 0.176 0.000 1.994 154 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 154 L C 0.617 177.550 176.870 0.106 0.000 1.071 154 L CA 1.399 56.293 54.840 0.091 0.000 0.745 154 L CB -0.544 41.529 42.059 0.023 0.000 0.892 154 L HN 0.292 nan 8.230 nan 0.000 0.431 155 L N -0.012 121.273 121.223 0.105 0.000 2.333 155 L HA 0.445 4.784 4.340 -0.002 0.000 0.280 155 L C -2.236 174.647 176.870 0.022 0.000 1.004 155 L CA -2.277 52.604 54.840 0.068 0.000 0.820 155 L CB 1.138 43.232 42.059 0.057 0.000 1.247 155 L HN -0.130 nan 8.230 nan 0.000 0.416 156 P HA 0.286 nan 4.420 nan 0.000 0.278 156 P C -2.516 174.657 177.300 -0.212 0.000 1.238 156 P CA -1.253 61.781 63.100 -0.110 0.000 0.794 156 P CB 0.122 31.837 31.700 0.024 0.000 0.955 157 P HA 0.120 nan 4.420 nan 0.000 0.272 157 P C -0.645 176.530 177.300 -0.208 0.000 1.230 157 P CA 0.323 63.232 63.100 -0.318 0.000 0.788 157 P CB 0.716 32.146 31.700 -0.451 0.000 0.949 158 L N 2.768 123.882 121.223 -0.181 0.000 2.637 158 L HA 0.237 4.576 4.340 -0.002 0.000 0.241 158 L C -1.228 175.528 176.870 -0.190 0.000 1.398 158 L CA -1.555 53.212 54.840 -0.122 0.000 0.895 158 L CB 1.309 43.336 42.059 -0.054 0.000 1.183 158 L HN 0.222 nan 8.230 nan 0.000 0.497 159 P HA -0.186 nan 4.420 nan 0.000 0.218 159 P C 0.649 177.807 177.300 -0.238 0.000 1.146 159 P CA 1.383 63.973 63.100 -0.849 0.000 0.813 159 P CB 0.202 31.083 31.700 -1.365 0.000 0.778 160 N N -0.732 118.039 118.700 0.117 0.000 2.521 160 N HA -0.046 4.693 4.740 -0.002 0.000 0.188 160 N C 1.473 177.126 175.510 0.238 0.000 1.146 160 N CA 0.762 54.050 53.050 0.396 0.000 0.893 160 N CB -0.382 38.376 38.487 0.451 0.000 0.975 160 N HN 0.272 nan 8.380 nan 0.000 0.451 161 T N -1.018 113.599 114.554 0.105 0.000 2.759 161 T HA -0.315 4.033 4.350 -0.002 0.000 0.269 161 T C 1.734 176.454 174.700 0.033 0.000 1.042 161 T CA 1.020 63.157 62.100 0.061 0.000 1.140 161 T CB -0.396 68.476 68.868 0.007 0.000 0.864 161 T HN 0.321 nan 8.240 nan 0.000 0.455 162 Q N 0.724 120.505 119.800 -0.031 0.000 2.268 162 Q HA -0.157 4.182 4.340 -0.002 0.000 0.210 162 Q C -0.135 175.691 176.000 -0.290 0.000 0.988 162 Q CA 1.141 56.814 55.803 -0.217 0.000 0.883 162 Q CB -0.381 28.162 28.738 -0.324 0.000 0.911 162 Q HN 0.612 nan 8.270 nan 0.000 0.430 163 F N 1.563 121.629 119.950 0.193 0.000 2.467 163 F HA 0.175 4.701 4.527 -0.001 0.000 0.349 163 F C 1.413 177.285 175.800 0.120 0.000 1.182 163 F CA 0.099 58.192 58.000 0.154 0.000 1.279 163 F CB 0.383 39.465 39.000 0.136 0.000 1.626 163 F HN 0.036 nan 8.300 nan 0.000 0.596 164 T N -2.441 112.234 114.554 0.201 0.000 2.897 164 T HA -0.264 4.085 4.350 -0.002 0.000 0.271 164 T C 2.210 177.003 174.700 0.155 0.000 1.084 164 T CA 1.186 63.378 62.100 0.153 0.000 1.123 164 T CB -0.180 68.769 68.868 0.135 0.000 0.865 164 T HN 0.370 nan 8.240 nan 0.000 0.496 165 R N 1.590 122.192 120.500 0.169 0.000 2.127 165 R HA -0.109 4.229 4.340 -0.002 0.000 0.238 165 R C 1.832 178.197 176.300 0.108 0.000 1.134 165 R CA 1.808 57.982 56.100 0.124 0.000 0.975 165 R CB -0.561 29.808 30.300 0.115 0.000 0.865 165 R HN 0.400 nan 8.270 nan 0.000 0.447 166 D N -0.841 119.630 120.400 0.119 0.000 2.092 166 D HA -0.163 4.475 4.640 -0.002 0.000 0.193 166 D C 1.841 178.197 176.300 0.093 0.000 0.994 166 D CA 2.284 56.337 54.000 0.088 0.000 0.828 166 D CB -0.588 40.291 40.800 0.132 0.000 0.963 166 D HN 0.484 nan 8.370 nan 0.000 0.450 167 T N -2.379 112.230 114.554 0.091 0.000 3.043 167 T HA 0.029 4.377 4.350 -0.002 0.000 0.263 167 T C 0.977 175.699 174.700 0.038 0.000 1.094 167 T CA 0.793 62.930 62.100 0.062 0.000 1.127 167 T CB -0.113 68.779 68.868 0.040 0.000 0.905 167 T HN 0.213 nan 8.240 nan 0.000 0.490 168 T N -1.146 113.441 114.554 0.054 0.000 2.900 168 T HA 0.633 4.982 4.350 -0.002 0.000 0.303 168 T C -1.226 173.511 174.700 0.062 0.000 1.142 168 T CA -0.971 61.154 62.100 0.041 0.000 1.007 168 T CB 1.582 70.493 68.868 0.072 0.000 1.156 168 T HN 0.251 nan 8.240 nan 0.000 0.490 169 C N 1.605 120.895 119.300 -0.017 0.000 2.446 169 C HA 0.565 5.023 4.460 -0.002 0.000 0.329 169 C C -0.944 174.000 174.990 -0.076 0.000 1.166 169 C CA -1.120 57.916 59.018 0.030 0.000 1.341 169 C CB -0.115 27.664 27.740 0.065 0.000 1.970 169 C HN 0.973 nan 8.230 nan 0.000 0.452 170 W N 3.648 124.969 121.300 0.036 0.000 2.358 170 W HA 0.616 5.275 4.660 -0.002 0.000 0.307 170 W C -0.034 176.491 176.519 0.011 0.000 1.203 170 W CA -0.448 56.907 57.345 0.016 0.000 1.279 170 W CB 0.413 29.840 29.460 -0.056 0.000 1.264 170 W HN 0.441 nan 8.180 nan 0.000 0.474 171 I N 6.425 127.161 120.570 0.277 0.000 2.371 171 I HA 0.214 4.382 4.170 -0.002 0.000 0.282 171 I C -0.199 176.070 176.117 0.254 0.000 1.031 171 I CA -0.842 60.492 61.300 0.056 0.000 1.180 171 I CB -0.089 37.898 38.000 -0.021 0.000 1.336 171 I HN 0.583 nan 8.210 nan 0.000 0.467 172 Y N 3.711 124.074 120.300 0.104 0.000 2.896 172 Y HA -0.338 4.212 4.550 -0.001 0.000 0.466 172 Y C 1.856 177.894 175.900 0.229 0.000 1.196 172 Y CA 0.903 59.000 58.100 -0.005 0.000 2.514 172 Y CB -1.130 37.444 38.460 0.190 0.000 1.231 172 Y HN 0.630 nan 8.280 nan 0.000 0.632 173 G N 1.323 110.515 108.800 0.653 0.000 3.353 173 G HA2 0.454 4.413 3.960 -0.002 0.000 0.247 173 G HA3 0.454 4.413 3.960 -0.002 0.000 0.247 173 G C 0.152 175.279 174.900 0.378 0.000 1.025 173 G CA 0.814 46.222 45.100 0.514 0.000 1.863 173 G HN 1.108 nan 8.290 nan 0.000 0.635 174 G N -1.937 107.092 108.800 0.381 0.000 2.441 174 G HA2 0.530 4.489 3.960 -0.002 0.000 0.294 174 G HA3 0.530 4.489 3.960 -0.002 0.000 0.294 174 G C -1.944 172.770 174.900 -0.310 0.000 1.393 174 G CA -0.138 44.790 45.100 -0.286 0.000 0.796 174 G HN 0.740 nan 8.290 nan 0.000 0.494 175 V N -0.420 119.050 119.914 -0.740 0.000 3.114 175 V HA 0.896 5.015 4.120 -0.002 0.000 0.308 175 V C -0.223 175.706 176.094 -0.275 0.000 1.168 175 V CA 0.171 62.029 62.300 -0.737 0.000 1.015 175 V CB 2.434 33.177 31.823 -1.800 0.000 1.050 175 V HN 1.641 nan 8.190 nan 0.000 0.433 176 T N 3.302 117.784 114.554 -0.120 0.000 2.855 176 T HA 0.699 5.048 4.350 -0.002 0.000 0.281 176 T C -0.687 174.002 174.700 -0.019 0.000 1.007 176 T CA -0.637 61.491 62.100 0.048 0.000 1.009 176 T CB 1.324 70.290 68.868 0.164 0.000 0.983 176 T HN 0.579 nan 8.240 nan 0.000 0.455 177 L N 3.279 124.497 121.223 -0.010 0.000 2.371 177 L HA 0.380 4.718 4.340 -0.002 0.000 0.262 177 L C -0.096 176.747 176.870 -0.046 0.000 1.054 177 L CA -1.063 53.761 54.840 -0.028 0.000 0.924 177 L CB 0.167 42.212 42.059 -0.025 0.000 1.295 177 L HN 0.630 nan 8.230 nan 0.000 0.441 178 N N 4.648 123.349 118.700 0.002 0.000 2.411 178 N HA 0.119 4.858 4.740 -0.002 0.000 0.265 178 N C -2.101 173.393 175.510 -0.026 0.000 1.266 178 N CA -0.669 52.394 53.050 0.022 0.000 0.889 178 N CB 0.443 38.970 38.487 0.067 0.000 1.069 178 N HN 0.342 nan 8.380 nan 0.000 0.476 182 W N 4.836 126.219 121.300 0.138 0.000 2.311 182 W HA 0.358 5.015 4.660 -0.005 0.000 0.310 182 W C -1.711 174.816 176.519 0.013 0.000 1.274 182 W CA -1.410 55.957 57.345 0.037 0.000 1.215 182 W CB 0.675 30.214 29.460 0.132 0.000 1.227 182 W HN -0.007 nan 8.180 nan 0.000 0.523 183 P HA -0.307 nan 4.420 nan 0.000 0.215 183 P C 1.612 179.001 177.300 0.149 0.000 1.157 183 P CA 2.830 66.009 63.100 0.132 0.000 0.874 183 P CB 0.016 31.775 31.700 0.098 0.000 0.790 184 A N 0.026 122.952 122.820 0.177 0.000 1.958 184 A HA -0.272 4.047 4.320 -0.002 0.000 0.221 184 A C 2.143 179.803 177.584 0.127 0.000 1.178 184 A CA 1.746 53.859 52.037 0.126 0.000 0.642 184 A CB -1.130 17.932 19.000 0.103 0.000 0.816 184 A HN 0.154 nan 8.150 nan 0.000 0.453 185 R N -0.907 119.703 120.500 0.184 0.000 2.280 185 R HA 0.010 4.349 4.340 -0.002 0.000 0.207 185 R C 1.921 178.295 176.300 0.124 0.000 1.043 185 R CA 0.705 56.905 56.100 0.167 0.000 1.006 185 R CB -0.171 30.272 30.300 0.238 0.000 0.885 185 R HN 0.545 nan 8.270 nan 0.000 0.467 186 R N 0.375 120.940 120.500 0.108 0.000 2.237 186 R HA -0.064 4.275 4.340 -0.002 0.000 0.219 186 R C 1.811 178.147 176.300 0.060 0.000 1.080 186 R CA 0.619 56.765 56.100 0.077 0.000 0.995 186 R CB 0.016 30.357 30.300 0.068 0.000 0.875 186 R HN 0.161 nan 8.270 nan 0.000 0.462 187 Q N 0.848 120.683 119.800 0.059 0.000 2.224 187 Q HA -0.150 4.189 4.340 -0.002 0.000 0.203 187 Q C 1.541 177.566 176.000 0.041 0.000 0.970 187 Q CA 1.367 57.196 55.803 0.044 0.000 0.865 187 Q CB 0.100 28.860 28.738 0.037 0.000 0.922 187 Q HN 0.517 nan 8.270 nan 0.000 0.445 188 E N -0.210 120.018 120.200 0.047 0.000 2.028 188 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 188 E C 1.945 178.555 176.600 0.017 0.000 0.988 188 E CA 1.511 57.930 56.400 0.032 0.000 0.799 188 E CB -0.001 29.732 29.700 0.055 0.000 0.755 188 E HN 0.265 nan 8.360 nan 0.000 0.447 189 T N 1.805 116.376 114.554 0.029 0.000 2.849 189 T HA -0.172 4.177 4.350 -0.002 0.000 0.270 189 T C 1.771 176.492 174.700 0.034 0.000 1.066 189 T CA 0.796 62.902 62.100 0.010 0.000 1.130 189 T CB -0.192 68.689 68.868 0.022 0.000 0.864 189 T HN 0.027 nan 8.240 nan 0.000 0.481 190 L N 0.929 122.194 121.223 0.070 0.000 1.994 190 L HA 0.030 4.368 4.340 -0.002 0.000 0.208 190 L C 2.142 179.133 176.870 0.202 0.000 1.071 190 L CA 1.645 56.575 54.840 0.150 0.000 0.745 190 L CB -0.694 41.422 42.059 0.095 0.000 0.892 190 L HN 0.243 nan 8.230 nan 0.000 0.431 191 L N -1.352 119.928 121.223 0.094 0.000 2.027 191 L HA -0.192 4.147 4.340 -0.002 0.000 0.206 191 L C 2.380 179.220 176.870 -0.050 0.000 1.074 191 L CA 1.738 56.609 54.840 0.052 0.000 0.745 191 L CB -1.245 40.814 42.059 0.000 0.000 0.898 191 L HN 0.268 nan 8.230 nan 0.000 0.433 192 T N -0.985 113.486 114.554 -0.138 0.000 2.720 192 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 192 T C 1.918 176.313 174.700 -0.509 0.000 1.037 192 T CA 1.991 63.872 62.100 -0.364 0.000 1.144 192 T CB -0.305 68.330 68.868 -0.388 0.000 0.864 192 T HN 0.336 nan 8.240 nan 0.000 0.444 193 T N 1.886 116.289 114.554 -0.252 0.000 2.684 193 T HA -0.071 4.278 4.350 -0.002 0.000 0.267 193 T C 2.377 176.963 174.700 -0.189 0.000 1.036 193 T CA 1.236 63.246 62.100 -0.150 0.000 1.148 193 T CB -0.594 68.340 68.868 0.109 0.000 0.863 193 T HN 0.449 nan 8.240 nan 0.000 0.436 194 A N 0.995 123.720 122.820 -0.157 0.000 1.908 194 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 194 A C 2.275 179.847 177.584 -0.020 0.000 1.181 194 A CA 1.417 53.306 52.037 -0.247 0.000 0.627 194 A CB -0.828 18.170 19.000 -0.003 0.000 0.818 194 A HN 0.537 nan 8.150 nan 0.000 0.445 195 I N -1.720 118.819 120.570 -0.052 0.000 2.142 195 I HA -0.270 3.899 4.170 -0.002 0.000 0.240 195 I C 2.272 178.467 176.117 0.130 0.000 1.078 195 I CA 1.309 62.633 61.300 0.041 0.000 1.343 195 I CB -0.433 37.513 38.000 -0.091 0.000 1.046 195 I HN 0.362 nan 8.210 nan 0.000 0.405 196 Y N 0.896 121.060 120.300 -0.227 0.000 2.333 196 Y HA -0.224 4.324 4.550 -0.002 0.000 0.290 196 Y C 2.487 178.402 175.900 0.025 0.000 1.144 196 Y CA 1.004 58.922 58.100 -0.304 0.000 1.228 196 Y CB -0.816 37.430 38.460 -0.358 0.000 0.985 196 Y HN 0.225 nan 8.280 nan 0.000 0.542 197 K N -1.088 119.334 120.400 0.036 0.000 2.128 197 K HA -0.014 4.305 4.320 -0.002 0.000 0.202 197 K C 1.061 177.416 176.600 -0.409 0.000 1.050 197 K CA 0.932 57.055 56.287 -0.273 0.000 0.966 197 K CB -0.092 32.027 32.500 -0.636 0.000 0.759 197 K HN 0.157 nan 8.250 nan 0.000 0.454 198 F N -0.822 119.116 119.950 -0.020 0.000 2.727 198 F HA 0.191 4.716 4.527 -0.002 0.000 0.302 198 F C 0.630 176.485 175.800 0.093 0.000 1.107 198 F CA -0.575 57.426 58.000 0.003 0.000 1.277 198 F CB 0.100 39.061 39.000 -0.065 0.000 1.079 198 F HN 0.010 nan 8.300 nan 0.000 0.594 199 H N 2.169 121.413 119.070 0.290 0.000 2.683 199 H HA 0.131 4.686 4.556 -0.002 0.000 0.339 199 H C -1.795 173.677 175.328 0.240 0.000 1.081 199 H CA -1.478 54.733 56.048 0.271 0.000 1.432 199 H CB 1.134 31.099 29.762 0.338 0.000 1.462 199 H HN -0.201 nan 8.280 nan 0.000 0.557 200 P HA -0.242 nan 4.420 nan 0.000 0.218 200 P C 0.847 178.166 177.300 0.033 0.000 1.154 200 P CA 1.692 64.696 63.100 -0.160 0.000 0.872 200 P CB 0.248 31.759 31.700 -0.315 0.000 0.790 201 E N -2.620 117.725 120.200 0.242 0.000 2.401 201 E HA -0.115 4.234 4.350 -0.002 0.000 0.199 201 E C 1.107 177.499 176.600 -0.347 0.000 1.023 201 E CA 0.989 57.360 56.400 -0.048 0.000 0.859 201 E CB -0.233 29.358 29.700 -0.181 0.000 0.780 201 E HN 0.408 nan 8.360 nan 0.000 0.523 202 F N -0.978 119.130 119.950 0.263 0.000 2.658 202 F HA 0.269 4.795 4.527 -0.002 0.000 0.293 202 F C 2.163 178.163 175.800 0.334 0.000 0.986 202 F CA 0.237 58.423 58.000 0.310 0.000 1.182 202 F CB -0.545 38.642 39.000 0.312 0.000 0.965 202 F HN -0.124 nan 8.300 nan 0.000 0.659 203 A N 1.052 124.103 122.820 0.386 0.000 1.896 203 A HA -0.260 4.059 4.320 -0.002 0.000 0.220 203 A C 1.792 179.426 177.584 0.082 0.000 1.206 203 A CA 2.593 54.730 52.037 0.168 0.000 0.647 203 A CB -0.825 18.226 19.000 0.085 0.000 0.828 203 A HN 0.444 nan 8.150 nan 0.000 0.455 204 N N -0.445 118.304 118.700 0.082 0.000 2.299 204 N HA 0.253 4.992 4.740 -0.002 0.000 0.187 204 N C 0.550 176.080 175.510 0.033 0.000 1.099 204 N CA 0.718 53.782 53.050 0.024 0.000 0.867 204 N CB -0.181 38.312 38.487 0.009 0.000 0.974 204 N HN 0.510 nan 8.380 nan 0.000 0.477 205 A N 1.172 124.068 122.820 0.127 0.000 2.386 205 A HA 0.151 4.470 4.320 -0.002 0.000 0.248 205 A C 0.357 178.000 177.584 0.099 0.000 1.082 205 A CA -0.114 52.022 52.037 0.165 0.000 0.789 205 A CB 0.533 19.700 19.000 0.279 0.000 1.025 205 A HN -0.006 nan 8.150 nan 0.000 0.490 206 E N 1.166 121.420 120.200 0.090 0.000 2.105 206 E HA 0.495 4.843 4.350 -0.002 0.000 0.285 206 E C -1.144 175.544 176.600 0.146 0.000 1.055 206 E CA 0.327 56.722 56.400 -0.009 0.000 0.843 206 E CB 0.400 30.107 29.700 0.011 0.000 1.067 206 E HN 0.470 nan 8.360 nan 0.000 0.398 207 F N -0.453 119.503 119.950 0.010 0.000 2.693 207 F HA 0.533 5.059 4.527 -0.002 0.000 0.309 207 F C -0.365 175.317 175.800 -0.197 0.000 1.129 207 F CA -1.458 56.528 58.000 -0.024 0.000 0.948 207 F CB 1.113 40.197 39.000 0.140 0.000 1.315 207 F HN 0.028 nan 8.300 nan 0.000 0.447 208 E N 1.221 121.283 120.200 -0.231 0.000 2.248 208 E HA 0.600 4.949 4.350 -0.002 0.000 0.272 208 E C -1.173 175.062 176.600 -0.608 0.000 1.008 208 E CA -0.619 55.454 56.400 -0.545 0.000 0.856 208 E CB 1.439 30.528 29.700 -1.018 0.000 1.120 208 E HN 0.663 nan 8.360 nan 0.000 0.397 209 I N 4.799 125.129 120.570 -0.401 0.000 2.347 209 I HA 0.128 4.297 4.170 -0.002 0.000 0.283 209 I C 0.019 176.057 176.117 -0.132 0.000 1.058 209 I CA -0.406 60.736 61.300 -0.264 0.000 1.202 209 I CB 0.519 38.457 38.000 -0.104 0.000 1.386 209 I HN 0.757 nan 8.210 nan 0.000 0.475 210 W N 5.091 126.423 121.300 0.053 0.000 2.402 210 W HA -0.108 4.551 4.660 -0.002 0.000 0.286 210 W C 0.561 177.185 176.519 0.174 0.000 1.221 210 W CA 0.262 57.661 57.345 0.090 0.000 1.257 210 W CB -0.014 29.487 29.460 0.069 0.000 1.120 210 W HN 0.422 nan 8.180 nan 0.000 0.551 211 Y N -0.790 119.621 120.300 0.185 0.000 2.638 211 Y HA 0.473 5.021 4.550 -0.003 0.000 0.334 211 Y C 0.069 175.999 175.900 0.051 0.000 1.182 211 Y CA -0.901 57.267 58.100 0.113 0.000 1.102 211 Y CB 0.705 39.222 38.460 0.095 0.000 1.343 211 Y HN 0.088 nan 8.280 nan 0.000 0.463 212 G N 3.299 111.636 108.800 -0.770 0.000 2.650 212 G HA2 0.361 4.320 3.960 -0.002 0.000 0.686 212 G HA3 0.361 4.320 3.960 -0.002 0.000 0.686 212 G C -1.846 172.937 174.900 -0.196 0.000 1.205 212 G CA -0.283 44.482 45.100 -0.559 0.000 0.781 212 G HN 1.309 nan 8.290 nan 0.000 0.648 213 D N 1.065 121.431 120.400 -0.057 0.000 2.414 213 D HA 0.391 5.030 4.640 -0.002 0.000 0.187 213 D C -1.282 175.116 176.300 0.164 0.000 1.255 213 D CA -0.264 53.789 54.000 0.088 0.000 0.825 213 D CB 1.495 42.345 40.800 0.083 0.000 1.912 213 D HN 0.233 nan 8.370 nan 0.000 0.530 214 P HA 0.007 nan 4.420 nan 0.000 0.230 214 P C 0.241 177.558 177.300 0.029 0.000 1.158 214 P CA 0.556 63.710 63.100 0.091 0.000 0.769 214 P CB 0.477 32.247 31.700 0.116 0.000 0.807 215 D N -0.323 120.093 120.400 0.026 0.000 2.340 215 D HA 0.043 4.682 4.640 -0.002 0.000 0.220 215 D C 0.724 176.999 176.300 -0.041 0.000 1.039 215 D CA 0.672 54.653 54.000 -0.032 0.000 0.866 215 D CB 0.110 40.902 40.800 -0.013 0.000 0.913 215 D HN 0.282 nan 8.370 nan 0.000 0.523 216 K N 0.432 120.808 120.400 -0.039 0.000 2.385 216 K HA 0.199 4.518 4.320 -0.002 0.000 0.248 216 K C -1.405 175.078 176.600 -0.195 0.000 0.955 216 K CA -0.751 55.446 56.287 -0.150 0.000 0.816 216 K CB 2.099 34.453 32.500 -0.244 0.000 1.250 216 K HN -0.251 nan 8.250 nan 0.000 0.434 217 D N 1.999 122.270 120.400 -0.214 0.000 2.232 217 D HA 0.104 4.742 4.640 -0.002 0.000 0.242 217 D C 0.080 176.211 176.300 -0.281 0.000 1.093 217 D CA -0.180 53.734 54.000 -0.144 0.000 0.845 217 D CB 0.757 41.508 40.800 -0.081 0.000 1.124 217 D HN 0.627 nan 8.370 nan 0.000 0.467 218 H N 3.035 122.091 119.070 -0.022 0.000 2.539 218 H HA 0.118 4.673 4.556 -0.002 0.000 0.269 218 H C 1.577 176.907 175.328 0.003 0.000 0.980 218 H CA 0.467 56.514 56.048 -0.002 0.000 1.152 218 H CB 0.769 30.539 29.762 0.014 0.000 1.407 218 H HN 0.746 nan 8.280 nan 0.000 0.564 219 G N 1.262 110.082 108.800 0.033 0.000 2.634 219 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.318 219 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.318 219 G C 1.137 176.040 174.900 0.006 0.000 1.207 219 G CA 0.755 45.857 45.100 0.004 0.000 0.987 219 G HN 0.406 nan 8.290 nan 0.000 0.547 220 S N 0.833 116.541 115.700 0.013 0.000 2.605 220 S HA 0.428 4.897 4.470 -0.002 0.000 0.217 220 S C 0.778 175.405 174.600 0.044 0.000 0.958 220 S CA 0.750 58.955 58.200 0.007 0.000 0.919 220 S CB 0.270 63.468 63.200 -0.004 0.000 0.780 220 S HN 0.622 nan 8.310 nan 0.000 0.507 221 S N 3.393 119.150 115.700 0.096 0.000 2.409 221 S HA 0.363 4.832 4.470 -0.002 0.000 0.308 221 S C 0.301 174.990 174.600 0.149 0.000 1.080 221 S CA -0.556 57.733 58.200 0.149 0.000 1.081 221 S CB 0.426 63.793 63.200 0.278 0.000 1.009 221 S HN 0.559 nan 8.310 nan 0.000 0.502 222 T N 1.736 116.354 114.554 0.105 0.000 2.876 222 T HA 0.736 5.085 4.350 -0.002 0.000 0.289 222 T C -0.764 173.990 174.700 0.090 0.000 1.014 222 T CA -0.854 61.310 62.100 0.106 0.000 0.986 222 T CB 1.183 70.135 68.868 0.141 0.000 1.021 222 T HN 0.403 nan 8.240 nan 0.000 0.458 223 L N 1.594 122.878 121.223 0.103 0.000 2.464 223 L HA 0.578 4.917 4.340 -0.002 0.000 0.266 223 L C -1.088 175.850 176.870 0.114 0.000 0.965 223 L CA -0.542 54.350 54.840 0.088 0.000 0.833 223 L CB 2.194 44.312 42.059 0.098 0.000 1.296 223 L HN 0.892 nan 8.230 nan 0.000 0.405 224 E N 1.803 122.084 120.200 0.134 0.000 2.234 224 E HA 0.292 4.641 4.350 -0.002 0.000 0.266 224 E C 0.607 177.287 176.600 0.133 0.000 0.877 224 E CA -0.218 56.282 56.400 0.165 0.000 0.758 224 E CB 2.192 32.062 29.700 0.284 0.000 1.170 224 E HN 0.830 nan 8.360 nan 0.000 0.415 225 G N 2.763 111.613 108.800 0.083 0.000 2.679 225 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.222 225 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.222 225 G C 1.274 176.227 174.900 0.088 0.000 1.164 225 G CA 1.166 46.311 45.100 0.076 0.000 0.769 225 G HN 0.686 nan 8.290 nan 0.000 0.610 226 G N -0.189 108.610 108.800 -0.002 0.000 2.501 226 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.220 226 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.220 226 G C 1.311 176.308 174.900 0.162 0.000 1.114 226 G CA 1.164 46.296 45.100 0.053 0.000 0.757 226 G HN 0.429 nan 8.290 nan 0.000 0.559 227 D N -0.470 120.035 120.400 0.175 0.000 2.350 227 D HA 0.129 4.767 4.640 -0.002 0.000 0.213 227 D C 1.084 177.459 176.300 0.125 0.000 1.031 227 D CA 0.164 54.255 54.000 0.153 0.000 0.861 227 D CB 0.872 41.748 40.800 0.126 0.000 0.926 227 D HN 0.153 nan 8.370 nan 0.000 0.520 231 I N -1.313 119.215 120.570 -0.070 0.000 3.001 231 I HA 0.416 4.585 4.170 -0.002 0.000 0.268 231 I C 0.822 176.915 176.117 -0.041 0.000 1.267 231 I CA 0.929 62.150 61.300 -0.132 0.000 1.472 231 I CB -0.344 37.583 38.000 -0.121 0.000 1.089 231 I HN 0.644 nan 8.210 nan 0.000 0.468 232 G N 1.625 110.515 108.800 0.150 0.000 2.566 232 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.599 232 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.599 232 G C 0.008 175.025 174.900 0.195 0.000 1.292 232 G CA -0.205 45.054 45.100 0.266 0.000 0.922 232 G HN 0.567 nan 8.290 nan 0.000 0.514 233 N N -0.850 117.925 118.700 0.125 0.000 2.725 233 N HA 0.091 4.829 4.740 -0.002 0.000 0.249 233 N C 1.799 177.338 175.510 0.048 0.000 1.103 233 N CA 3.102 56.187 53.050 0.058 0.000 0.707 233 N CB -1.053 37.462 38.487 0.047 0.000 1.043 233 N HN 2.712 nan 8.380 nan 0.000 0.553 234 G N -2.886 105.930 108.800 0.028 0.000 2.155 234 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.257 234 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.257 234 G C 0.055 175.035 174.900 0.134 0.000 0.983 234 G CA 0.510 45.589 45.100 -0.035 0.000 0.676 234 G HN 0.711 nan 8.290 nan 0.000 0.528 235 V N -0.060 119.989 119.914 0.225 0.000 2.547 235 V HA 0.738 4.857 4.120 -0.002 0.000 0.299 235 V C 0.321 176.547 176.094 0.220 0.000 1.040 235 V CA -0.817 61.601 62.300 0.197 0.000 0.913 235 V CB 2.078 33.977 31.823 0.127 0.000 0.992 235 V HN 0.257 nan 8.190 nan 0.000 0.449 236 V N 5.308 125.316 119.914 0.157 0.000 2.577 236 V HA 0.470 4.588 4.120 -0.002 0.000 0.303 236 V C -0.430 175.715 176.094 0.085 0.000 1.042 236 V CA -0.504 61.844 62.300 0.081 0.000 0.872 236 V CB 1.857 33.691 31.823 0.018 0.000 0.998 236 V HN 0.635 nan 8.190 nan 0.000 0.423 237 L N 5.935 127.220 121.223 0.102 0.000 2.289 237 L HA 0.640 4.979 4.340 -0.002 0.000 0.285 237 L C -0.659 176.274 176.870 0.106 0.000 1.049 237 L CA -0.290 54.635 54.840 0.141 0.000 0.804 237 L CB 1.310 43.501 42.059 0.220 0.000 1.195 237 L HN 0.466 nan 8.230 nan 0.000 0.428 238 I N 2.182 122.803 120.570 0.085 0.000 2.512 238 I HA 0.366 4.535 4.170 -0.002 0.000 0.287 238 I C 0.560 176.694 176.117 0.029 0.000 1.069 238 I CA -0.435 60.893 61.300 0.047 0.000 1.056 238 I CB 2.000 40.002 38.000 0.003 0.000 1.229 238 I HN 0.643 nan 8.210 nan 0.000 0.429 242 E N 0.219 120.290 120.200 -0.215 0.000 2.338 242 E HA -0.000 4.349 4.350 -0.002 0.000 0.197 242 E C 1.918 178.256 176.600 -0.438 0.000 1.007 242 E CA 0.665 56.885 56.400 -0.299 0.000 0.849 242 E CB 0.189 29.701 29.700 -0.314 0.000 0.774 242 E HN 0.316 nan 8.360 nan 0.000 0.506 243 R N -0.524 119.765 120.500 -0.352 0.000 2.469 243 R HA 0.237 4.576 4.340 -0.002 0.000 0.250 243 R C 0.152 176.413 176.300 -0.066 0.000 0.909 243 R CA 0.071 55.999 56.100 -0.287 0.000 1.050 243 R CB 0.979 31.099 30.300 -0.301 0.000 1.256 243 R HN -0.153 nan 8.270 nan 0.000 0.550 244 S N 1.695 117.358 115.700 -0.062 0.000 2.669 244 S HA 0.230 4.699 4.470 -0.002 0.000 0.315 244 S C -0.113 174.464 174.600 -0.038 0.000 1.106 244 S CA -0.552 57.639 58.200 -0.015 0.000 1.107 244 S CB 1.803 65.003 63.200 0.000 0.000 0.990 244 S HN 0.214 nan 8.310 nan 0.000 0.471 245 S N 2.632 118.321 115.700 -0.018 0.000 2.592 245 S HA 0.244 4.713 4.470 -0.002 0.000 0.271 245 S C 1.380 175.943 174.600 -0.061 0.000 1.326 245 S CA -0.887 57.293 58.200 -0.032 0.000 1.024 245 S CB 0.721 63.920 63.200 -0.002 0.000 0.921 245 S HN 0.834 nan 8.310 nan 0.000 0.527 246 R N 1.304 121.757 120.500 -0.078 0.000 2.120 246 R HA -0.173 4.166 4.340 -0.002 0.000 0.234 246 R C 1.590 177.833 176.300 -0.094 0.000 1.123 246 R CA 1.502 57.541 56.100 -0.102 0.000 0.975 246 R CB -0.685 29.542 30.300 -0.122 0.000 0.866 246 R HN 0.653 nan 8.270 nan 0.000 0.446 247 Q N 1.000 120.760 119.800 -0.066 0.000 2.124 247 Q HA -0.045 4.293 4.340 -0.002 0.000 0.202 247 Q C 2.216 178.181 176.000 -0.058 0.000 0.977 247 Q CA 2.241 58.016 55.803 -0.047 0.000 0.850 247 Q CB -0.120 28.613 28.738 -0.008 0.000 0.901 247 Q HN 0.567 nan 8.270 nan 0.000 0.429 248 A N -0.037 122.734 122.820 -0.081 0.000 1.878 248 A HA -0.043 4.276 4.320 -0.002 0.000 0.213 248 A C 2.024 179.374 177.584 -0.390 0.000 1.192 248 A CA 0.684 52.587 52.037 -0.222 0.000 0.619 248 A CB -0.473 18.459 19.000 -0.113 0.000 0.837 248 A HN 0.303 nan 8.150 nan 0.000 0.446 249 I N 0.358 120.784 120.570 -0.239 0.000 2.194 249 I HA -0.264 3.905 4.170 -0.002 0.000 0.246 249 I C 2.644 178.626 176.117 -0.224 0.000 1.093 249 I CA 1.280 62.448 61.300 -0.220 0.000 1.355 249 I CB -0.532 37.386 38.000 -0.136 0.000 1.046 249 I HN 0.387 nan 8.210 nan 0.000 0.413 250 G N -0.150 108.547 108.800 -0.172 0.000 2.440 250 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 250 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 250 G C 1.589 176.404 174.900 -0.142 0.000 1.154 250 G CA 0.515 45.542 45.100 -0.123 0.000 0.767 250 G HN 0.429 nan 8.290 nan 0.000 0.552 251 Q N -0.346 119.338 119.800 -0.194 0.000 2.172 251 Q HA 0.018 4.357 4.340 -0.002 0.000 0.200 251 Q C 2.832 178.695 176.000 -0.227 0.000 0.964 251 Q CA 0.876 56.591 55.803 -0.146 0.000 0.855 251 Q CB -0.099 28.609 28.738 -0.049 0.000 0.918 251 Q HN 0.393 nan 8.270 nan 0.000 0.444 252 V N 0.983 120.633 119.914 -0.440 0.000 2.270 252 V HA -0.266 3.853 4.120 -0.002 0.000 0.245 252 V C 2.288 178.186 176.094 -0.327 0.000 1.043 252 V CA 1.906 64.004 62.300 -0.337 0.000 1.014 252 V CB -0.918 30.692 31.823 -0.356 0.000 0.645 252 V HN 0.389 nan 8.190 nan 0.000 0.447 253 A N -0.739 121.842 122.820 -0.399 0.000 1.908 253 A HA -0.333 3.986 4.320 -0.002 0.000 0.218 253 A C 2.247 179.373 177.584 -0.763 0.000 1.181 253 A CA 2.322 53.939 52.037 -0.701 0.000 0.627 253 A CB -0.611 18.041 19.000 -0.581 0.000 0.818 253 A HN 0.629 nan 8.150 nan 0.000 0.445 254 Q N -0.309 119.313 119.800 -0.297 0.000 2.061 254 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 254 Q C 2.311 178.304 176.000 -0.012 0.000 0.984 254 Q CA 2.250 58.022 55.803 -0.052 0.000 0.846 254 Q CB -0.296 28.478 28.738 0.059 0.000 0.902 254 Q HN 0.637 nan 8.270 nan 0.000 0.421 255 S N -0.228 115.466 115.700 -0.010 0.000 2.370 255 S HA -0.148 4.321 4.470 -0.002 0.000 0.226 255 S C 1.941 176.585 174.600 0.074 0.000 1.033 255 S CA 1.252 59.515 58.200 0.106 0.000 1.011 255 S CB -0.315 63.008 63.200 0.205 0.000 0.852 255 S HN 0.482 nan 8.310 nan 0.000 0.457 256 L N -0.135 120.978 121.223 -0.184 0.000 2.056 256 L HA -0.014 4.325 4.340 -0.002 0.000 0.207 256 L C 2.402 179.241 176.870 -0.052 0.000 1.078 256 L CA 1.097 55.704 54.840 -0.388 0.000 0.749 256 L CB -0.536 41.159 42.059 -0.606 0.000 0.901 256 L HN 0.303 nan 8.230 nan 0.000 0.433 257 F N 0.187 120.096 119.950 -0.068 0.000 2.134 257 F HA -0.164 4.362 4.527 -0.002 0.000 0.299 257 F C 2.645 178.450 175.800 0.009 0.000 1.097 257 F CA 0.711 58.693 58.000 -0.030 0.000 1.264 257 F CB -1.454 37.537 39.000 -0.015 0.000 1.001 257 F HN 0.032 nan 8.300 nan 0.000 0.479 258 A N 0.102 123.066 122.820 0.239 0.000 1.892 258 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 258 A C 1.946 179.629 177.584 0.165 0.000 1.188 258 A CA 2.009 54.151 52.037 0.176 0.000 0.631 258 A CB -0.722 18.375 19.000 0.162 0.000 0.822 258 A HN 0.258 nan 8.150 nan 0.000 0.447 259 K N -0.846 119.675 120.400 0.202 0.000 2.476 259 K HA 0.346 4.664 4.320 -0.002 0.000 0.196 259 K C 0.946 177.649 176.600 0.171 0.000 1.025 259 K CA 0.618 57.036 56.287 0.218 0.000 1.138 259 K CB -0.343 32.379 32.500 0.370 0.000 0.860 259 K HN 0.700 nan 8.250 nan 0.000 0.515 260 G N 0.682 109.561 108.800 0.132 0.000 2.233 260 G HA2 -0.349 3.609 3.960 -0.002 0.000 0.270 260 G HA3 -0.349 3.609 3.960 -0.002 0.000 0.270 260 G C 0.844 175.779 174.900 0.057 0.000 1.011 260 G CA 0.440 45.590 45.100 0.085 0.000 0.762 260 G HN 0.434 nan 8.290 nan 0.000 0.511 261 A N -1.271 121.572 122.820 0.039 0.000 2.238 261 A HA 0.744 5.063 4.320 -0.002 0.000 0.208 261 A C 1.278 178.793 177.584 -0.115 0.000 1.177 261 A CA 1.617 53.626 52.037 -0.046 0.000 0.804 261 A CB 0.061 18.939 19.000 -0.203 0.000 0.823 261 A HN 2.234 nan 8.150 nan 0.000 0.482 262 A N -0.955 121.873 122.820 0.013 0.000 2.566 262 A HA 0.586 4.905 4.320 -0.002 0.000 0.297 262 A C 0.092 177.788 177.584 0.186 0.000 1.059 262 A CA -0.343 51.759 52.037 0.108 0.000 0.691 262 A CB 0.612 19.716 19.000 0.174 0.000 1.282 262 A HN 0.162 nan 8.150 nan 0.000 0.401 263 E N 0.447 120.704 120.200 0.094 0.000 2.166 263 E HA 0.088 4.437 4.350 -0.002 0.000 0.192 263 E C 0.723 177.333 176.600 0.017 0.000 0.967 263 E CA 0.515 56.907 56.400 -0.013 0.000 0.840 263 E CB 0.494 30.178 29.700 -0.026 0.000 0.795 263 E HN 0.534 nan 8.360 nan 0.000 0.470 264 R N 0.386 121.006 120.500 0.199 0.000 2.643 264 R HA 0.362 4.701 4.340 -0.002 0.000 0.269 264 R C -1.992 174.478 176.300 0.284 0.000 1.037 264 R CA -0.394 55.865 56.100 0.265 0.000 0.894 264 R CB 2.106 32.481 30.300 0.126 0.000 1.238 264 R HN -0.130 nan 8.270 nan 0.000 0.459 265 V N 5.664 125.756 119.914 0.296 0.000 2.357 265 V HA 0.417 4.536 4.120 -0.002 0.000 0.284 265 V C 0.039 176.221 176.094 0.147 0.000 1.018 265 V CA -0.601 61.785 62.300 0.144 0.000 0.841 265 V CB 1.556 33.382 31.823 0.006 0.000 0.991 265 V HN 0.609 nan 8.190 nan 0.000 0.437 266 I N 5.739 126.390 120.570 0.134 0.000 2.312 266 I HA 0.285 4.454 4.170 -0.002 0.000 0.291 266 I C -0.158 176.057 176.117 0.164 0.000 1.031 266 I CA -0.469 60.922 61.300 0.153 0.000 1.293 266 I CB 1.583 39.668 38.000 0.141 0.000 1.403 266 I HN 0.254 nan 8.210 nan 0.000 0.484 267 V N 6.602 126.630 119.914 0.190 0.000 2.385 267 V HA 0.319 4.438 4.120 -0.002 0.000 0.269 267 V C 0.678 176.893 176.094 0.202 0.000 1.043 267 V CA -0.507 61.896 62.300 0.171 0.000 0.906 267 V CB 1.173 33.097 31.823 0.169 0.000 0.995 267 V HN 0.833 nan 8.190 nan 0.000 0.467 268 A N 4.455 127.325 122.820 0.083 0.000 2.478 268 A HA 0.631 4.950 4.320 -0.002 0.000 0.327 268 A C 0.808 178.347 177.584 -0.075 0.000 1.431 268 A CA -0.117 51.871 52.037 -0.082 0.000 1.014 268 A CB 0.011 18.798 19.000 -0.354 0.000 1.143 268 A HN 0.984 nan 8.150 nan 0.000 0.532 269 G N 2.388 111.214 108.800 0.045 0.000 2.367 269 G HA2 0.461 4.419 3.960 -0.002 0.000 0.280 269 G HA3 0.461 4.419 3.960 -0.002 0.000 0.280 269 G C -0.126 174.742 174.900 -0.054 0.000 1.175 269 G CA -0.313 44.811 45.100 0.041 0.000 1.001 269 G HN 0.701 nan 8.290 nan 0.000 0.437 270 L N 5.461 126.634 121.223 -0.084 0.000 2.281 270 L HA 0.289 4.628 4.340 -0.002 0.000 0.285 270 L C -1.306 175.529 176.870 -0.059 0.000 1.074 270 L CA -1.693 53.091 54.840 -0.094 0.000 0.817 270 L CB 1.174 43.174 42.059 -0.098 0.000 1.168 270 L HN 0.420 nan 8.230 nan 0.000 0.434 271 P HA 0.286 nan 4.420 nan 0.000 0.269 271 P C -0.699 176.583 177.300 -0.030 0.000 1.215 271 P CA -0.232 62.850 63.100 -0.029 0.000 0.780 271 P CB 1.458 33.144 31.700 -0.024 0.000 0.898 279 L N 1.316 122.629 121.223 0.151 0.000 2.042 279 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 279 L C 1.664 178.632 176.870 0.163 0.000 1.076 279 L CA 2.505 57.409 54.840 0.107 0.000 0.749 279 L CB -0.538 41.569 42.059 0.080 0.000 0.893 279 L HN 0.860 nan 8.230 nan 0.000 0.432 280 D N -3.035 117.446 120.400 0.136 0.000 2.371 280 D HA -0.111 4.528 4.640 -0.002 0.000 0.234 280 D C 1.477 177.785 176.300 0.014 0.000 1.049 280 D CA 0.905 54.918 54.000 0.022 0.000 0.907 280 D CB -0.449 40.300 40.800 -0.084 0.000 0.891 280 D HN 0.295 nan 8.370 nan 0.000 0.531 281 T N -0.461 114.137 114.554 0.074 0.000 3.044 281 T HA 0.017 4.366 4.350 -0.002 0.000 0.255 281 T C 1.643 176.370 174.700 0.046 0.000 1.073 281 T CA 1.077 63.204 62.100 0.046 0.000 1.125 281 T CB 0.345 69.254 68.868 0.069 0.000 0.908 281 T HN 0.281 nan 8.240 nan 0.000 0.480 282 V N -1.942 118.046 119.914 0.124 0.000 3.432 282 V HA 0.574 4.693 4.120 -0.002 0.000 0.298 282 V C -0.271 175.986 176.094 0.272 0.000 1.464 282 V CA -0.707 61.724 62.300 0.218 0.000 1.046 282 V CB -0.364 31.639 31.823 0.299 0.000 0.887 282 V HN 0.282 nan 8.190 nan 0.000 0.441 283 F N 0.171 120.129 119.950 0.013 0.000 2.749 283 F HA 0.756 5.281 4.527 -0.003 0.000 0.339 283 F C -1.027 174.724 175.800 -0.082 0.000 1.211 283 F CA -0.066 57.928 58.000 -0.010 0.000 1.099 283 F CB 1.567 40.609 39.000 0.070 0.000 1.359 283 F HN -0.094 nan 8.300 nan 0.000 0.549 284 S N 5.040 120.282 115.700 -0.764 0.000 2.546 284 S HA 0.637 5.106 4.470 -0.002 0.000 0.274 284 S C -1.285 172.883 174.600 -0.719 0.000 1.121 284 S CA -0.476 57.357 58.200 -0.612 0.000 0.887 284 S CB 1.356 64.361 63.200 -0.325 0.000 1.094 284 S HN 0.468 nan 8.310 nan 0.000 0.474 285 F N 0.736 120.469 119.950 -0.363 0.000 2.375 285 F HA 0.350 4.876 4.527 -0.002 0.000 0.333 285 F C 1.169 176.892 175.800 -0.128 0.000 1.104 285 F CA -0.063 57.806 58.000 -0.218 0.000 1.149 285 F CB 0.907 39.854 39.000 -0.088 0.000 1.190 285 F HN 0.622 nan 8.300 nan 0.000 0.533 286 C N -0.130 119.216 119.300 0.077 0.000 3.685 286 C HA 0.277 4.736 4.460 -0.002 0.000 0.513 286 C C -0.323 174.707 174.990 0.066 0.000 1.448 286 C CA 0.043 59.083 59.018 0.036 0.000 2.275 286 C CB 0.118 27.835 27.740 -0.037 0.000 3.373 286 C HN 0.815 nan 8.230 nan 0.000 0.627 287 D N -1.017 119.448 120.400 0.108 0.000 2.639 287 D HA 0.279 4.918 4.640 -0.002 0.000 0.271 287 D C 0.404 176.791 176.300 0.145 0.000 1.254 287 D CA -0.600 53.454 54.000 0.090 0.000 0.810 287 D CB 1.034 41.861 40.800 0.045 0.000 1.351 287 D HN -0.146 nan 8.370 nan 0.000 0.427 288 R N 0.012 120.567 120.500 0.091 0.000 2.198 288 R HA -0.178 4.161 4.340 -0.002 0.000 0.258 288 R C 0.646 177.032 176.300 0.144 0.000 1.173 288 R CA 2.257 58.409 56.100 0.086 0.000 0.991 288 R CB -0.077 30.252 30.300 0.048 0.000 0.879 288 R HN 0.442 nan 8.270 nan 0.000 0.460 289 D N -1.867 118.609 120.400 0.126 0.000 2.556 289 D HA 0.019 4.658 4.640 -0.002 0.000 0.237 289 D C -0.189 176.152 176.300 0.068 0.000 1.296 289 D CA -0.130 53.939 54.000 0.116 0.000 0.807 289 D CB 0.164 41.002 40.800 0.063 0.000 1.084 289 D HN 0.005 nan 8.370 nan 0.000 0.510 290 L N 2.143 123.402 121.223 0.061 0.000 2.333 290 L HA 0.541 4.880 4.340 -0.002 0.000 0.280 290 L C -0.935 175.845 176.870 -0.150 0.000 1.004 290 L CA -0.729 54.090 54.840 -0.034 0.000 0.820 290 L CB 1.737 43.781 42.059 -0.024 0.000 1.247 290 L HN -0.021 nan 8.230 nan 0.000 0.416 291 V N 1.235 120.992 119.914 -0.263 0.000 2.962 291 V HA 0.736 4.855 4.120 -0.002 0.000 0.313 291 V C -0.009 175.887 176.094 -0.329 0.000 1.099 291 V CA -0.562 61.450 62.300 -0.480 0.000 0.971 291 V CB 1.761 33.066 31.823 -0.863 0.000 1.028 291 V HN 0.832 nan 8.190 nan 0.000 0.430 292 T N 0.472 114.813 114.554 -0.354 0.000 2.922 292 T HA 0.848 5.197 4.350 -0.002 0.000 0.285 292 T C -0.396 174.199 174.700 -0.176 0.000 1.005 292 T CA -0.631 61.340 62.100 -0.214 0.000 1.061 292 T CB 1.625 70.386 68.868 -0.177 0.000 1.007 292 T HN 1.077 nan 8.240 nan 0.000 0.502 293 V N 1.513 121.405 119.914 -0.037 0.000 3.147 293 V HA 0.528 4.646 4.120 -0.002 0.000 0.306 293 V C -1.535 174.664 176.094 0.175 0.000 1.209 293 V CA -1.060 61.293 62.300 0.088 0.000 1.023 293 V CB 2.378 34.265 31.823 0.107 0.000 1.059 293 V HN 0.931 nan 8.190 nan 0.000 0.435 294 F N 5.972 125.950 119.950 0.047 0.000 2.300 294 F HA 0.548 5.072 4.527 -0.004 0.000 0.364 294 F C -1.804 174.028 175.800 0.054 0.000 1.090 294 F CA -2.828 55.199 58.000 0.045 0.000 1.200 294 F CB 1.283 40.316 39.000 0.055 0.000 1.493 294 F HN 0.303 nan 8.300 nan 0.000 0.518 295 P HA -0.334 nan 4.420 nan 0.000 0.219 295 P C 1.598 178.697 177.300 -0.336 0.000 1.159 295 P CA 2.418 65.407 63.100 -0.185 0.000 0.944 295 P CB 0.107 31.739 31.700 -0.112 0.000 0.792 296 E N -0.865 118.974 120.200 -0.601 0.000 2.114 296 E HA -0.217 4.132 4.350 -0.002 0.000 0.199 296 E C 1.673 178.019 176.600 -0.424 0.000 1.008 296 E CA 1.649 57.728 56.400 -0.536 0.000 0.810 296 E CB -0.306 28.979 29.700 -0.693 0.000 0.739 296 E HN 0.026 nan 8.360 nan 0.000 0.456 297 V N -0.413 119.188 119.914 -0.522 0.000 2.426 297 V HA -0.134 3.985 4.120 -0.002 0.000 0.242 297 V C 2.279 178.312 176.094 -0.102 0.000 1.036 297 V CA 0.968 63.167 62.300 -0.169 0.000 1.044 297 V CB 0.214 32.084 31.823 0.078 0.000 0.688 297 V HN 0.173 nan 8.190 nan 0.000 0.462 298 V N 0.268 120.142 119.914 -0.066 0.000 2.392 298 V HA -0.219 3.900 4.120 -0.002 0.000 0.249 298 V C 2.516 178.606 176.094 -0.006 0.000 1.059 298 V CA 1.599 63.890 62.300 -0.015 0.000 1.051 298 V CB -0.715 31.182 31.823 0.123 0.000 0.658 298 V HN 0.475 nan 8.190 nan 0.000 0.455 299 K N 0.008 120.390 120.400 -0.029 0.000 2.360 299 K HA -0.121 4.198 4.320 -0.002 0.000 0.201 299 K C 1.633 178.217 176.600 -0.026 0.000 1.046 299 K CA 0.850 57.127 56.287 -0.017 0.000 0.945 299 K CB -0.113 32.364 32.500 -0.040 0.000 0.750 299 K HN 0.493 nan 8.250 nan 0.000 0.464 300 E N 0.180 120.349 120.200 -0.051 0.000 2.498 300 E HA 0.157 4.506 4.350 -0.002 0.000 0.203 300 E C 0.579 177.144 176.600 -0.058 0.000 1.013 300 E CA -0.189 56.182 56.400 -0.048 0.000 0.927 300 E CB 0.273 29.942 29.700 -0.051 0.000 1.012 300 E HN 0.252 nan 8.360 nan 0.000 0.482 301 I N 1.832 122.344 120.570 -0.097 0.000 2.710 301 I HA -0.057 4.112 4.170 -0.002 0.000 0.286 301 I C 0.151 176.222 176.117 -0.078 0.000 1.181 301 I CA -0.041 61.160 61.300 -0.166 0.000 1.430 301 I CB 0.692 38.426 38.000 -0.442 0.000 1.367 301 I HN -0.299 nan 8.210 nan 0.000 0.577 302 V N 8.161 128.048 119.914 -0.044 0.000 2.350 302 V HA 0.290 4.409 4.120 -0.002 0.000 0.276 302 V C -2.216 173.836 176.094 -0.069 0.000 1.028 302 V CA -1.847 60.419 62.300 -0.058 0.000 0.860 302 V CB 0.973 32.782 31.823 -0.023 0.000 0.990 302 V HN 0.588 nan 8.190 nan 0.000 0.453 303 P HA 0.444 nan 4.420 nan 0.000 0.279 303 P C -1.075 176.038 177.300 -0.312 0.000 1.239 303 P CA -0.175 62.914 63.100 -0.019 0.000 0.789 303 P CB 0.401 32.131 31.700 0.049 0.000 0.933 304 F N 0.301 120.293 119.950 0.070 0.000 2.557 304 F HA 0.315 4.841 4.527 -0.003 0.000 0.316 304 F C 0.322 176.161 175.800 0.065 0.000 1.141 304 F CA -0.348 57.684 58.000 0.053 0.000 0.922 304 F CB 1.781 40.804 39.000 0.038 0.000 1.194 304 F HN 0.062 nan 8.300 nan 0.000 0.443 305 S N 3.838 119.652 115.700 0.190 0.000 2.438 305 S HA 0.554 5.023 4.470 -0.002 0.000 0.293 305 S C -1.086 173.622 174.600 0.180 0.000 1.141 305 S CA -0.385 57.906 58.200 0.152 0.000 1.080 305 S CB 0.645 63.896 63.200 0.084 0.000 0.978 305 S HN 0.438 nan 8.310 nan 0.000 0.479 306 L N 6.287 127.632 121.223 0.204 0.000 2.316 306 L HA 0.602 4.941 4.340 -0.002 0.000 0.280 306 L C -0.499 176.576 176.870 0.341 0.000 1.006 306 L CA -0.036 54.956 54.840 0.253 0.000 0.836 306 L CB 0.693 42.894 42.059 0.237 0.000 1.221 306 L HN 0.594 nan 8.230 nan 0.000 0.418 307 R N 5.232 125.833 120.500 0.169 0.000 2.854 307 R HA 0.656 4.995 4.340 -0.002 0.000 0.271 307 R C -2.585 173.491 176.300 -0.373 0.000 0.994 307 R CA -1.899 54.099 56.100 -0.170 0.000 0.945 307 R CB 1.298 31.504 30.300 -0.156 0.000 1.194 307 R HN 0.432 nan 8.270 nan 0.000 0.476 308 P HA 0.031 nan 4.420 nan 0.000 0.271 308 P C -1.148 175.989 177.300 -0.273 0.000 1.220 308 P CA 0.188 62.933 63.100 -0.592 0.000 0.768 308 P CB 0.843 32.074 31.700 -0.781 0.000 0.848 309 D N 3.861 124.162 120.400 -0.165 0.000 2.575 309 D HA 0.291 4.930 4.640 -0.002 0.000 0.250 309 D C -1.983 174.249 176.300 -0.114 0.000 1.279 309 D CA -2.398 51.520 54.000 -0.137 0.000 0.925 309 D CB 1.454 42.174 40.800 -0.134 0.000 1.261 309 D HN -0.011 nan 8.370 nan 0.000 0.567 310 P HA -0.093 nan 4.420 nan 0.000 0.221 310 P C 1.057 178.320 177.300 -0.061 0.000 1.145 310 P CA 0.841 63.903 63.100 -0.063 0.000 0.795 310 P CB 0.284 31.954 31.700 -0.050 0.000 0.775 311 S N -2.516 113.141 115.700 -0.073 0.000 2.603 311 S HA 0.079 4.547 4.470 -0.002 0.000 0.220 311 S C 0.867 175.415 174.600 -0.088 0.000 0.967 311 S CA -0.235 57.926 58.200 -0.064 0.000 0.920 311 S CB -0.676 62.491 63.200 -0.055 0.000 0.773 311 S HN -0.010 nan 8.310 nan 0.000 0.529 312 S N 1.145 116.764 115.700 -0.135 0.000 2.509 312 S HA 0.589 5.058 4.470 -0.002 0.000 0.297 312 S C -1.986 172.531 174.600 -0.138 0.000 1.118 312 S CA -1.562 56.508 58.200 -0.216 0.000 1.074 312 S CB 1.282 64.195 63.200 -0.478 0.000 1.038 312 S HN 0.078 nan 8.310 nan 0.000 0.498 313 P HA -0.031 nan 4.420 nan 0.000 0.217 313 P C 0.530 177.900 177.300 0.115 0.000 1.150 313 P CA 1.152 64.287 63.100 0.058 0.000 0.832 313 P CB -0.099 31.681 31.700 0.133 0.000 0.787 314 Y N -2.513 117.809 120.300 0.037 0.000 2.466 314 Y HA 0.517 5.066 4.550 -0.002 0.000 0.272 314 Y C 1.089 177.028 175.900 0.065 0.000 1.169 314 Y CA -0.267 57.861 58.100 0.046 0.000 1.285 314 Y CB -0.734 37.750 38.460 0.039 0.000 1.078 314 Y HN -0.030 nan 8.280 nan 0.000 0.523 318 I N 2.137 122.783 120.570 0.127 0.000 2.512 318 I HA 0.496 4.665 4.170 -0.002 0.000 0.287 318 I C -1.221 175.003 176.117 0.178 0.000 1.069 318 I CA -0.266 61.136 61.300 0.171 0.000 1.056 318 I CB 1.264 39.373 38.000 0.180 0.000 1.229 318 I HN 0.468 nan 8.210 nan 0.000 0.429 319 R N 5.799 126.410 120.500 0.185 0.000 2.561 319 R HA 0.555 4.894 4.340 -0.002 0.000 0.297 319 R C -0.644 175.725 176.300 0.115 0.000 0.969 319 R CA -0.977 55.207 56.100 0.140 0.000 0.879 319 R CB 2.095 32.435 30.300 0.067 0.000 1.178 319 R HN 0.541 nan 8.270 nan 0.000 0.445 320 R N 2.034 122.556 120.500 0.037 0.000 2.491 320 R HA 0.045 4.383 4.340 -0.002 0.000 0.283 320 R C -0.515 175.649 176.300 -0.227 0.000 1.072 320 R CA -0.079 55.818 56.100 -0.337 0.000 1.048 320 R CB 0.767 30.877 30.300 -0.315 0.000 0.983 320 R HN 0.490 nan 8.270 nan 0.000 0.450 321 E N 3.507 123.536 120.200 -0.284 0.000 2.259 321 E HA 0.015 4.364 4.350 -0.002 0.000 0.281 321 E C 0.033 176.546 176.600 -0.145 0.000 1.027 321 E CA -0.177 56.134 56.400 -0.149 0.000 0.838 321 E CB 1.594 31.228 29.700 -0.110 0.000 1.066 321 E HN 0.671 nan 8.360 nan 0.000 0.401 322 E N 1.653 121.799 120.200 -0.090 0.000 2.299 322 E HA -0.033 4.316 4.350 -0.002 0.000 0.193 322 E C 0.053 176.619 176.600 -0.057 0.000 0.998 322 E CA 0.588 56.945 56.400 -0.072 0.000 0.851 322 E CB 0.360 30.031 29.700 -0.048 0.000 0.795 322 E HN 0.275 nan 8.360 nan 0.000 0.492 323 K N 1.273 121.643 120.400 -0.051 0.000 2.120 323 K HA 0.072 4.391 4.320 -0.002 0.000 0.245 323 K C 0.558 177.141 176.600 -0.029 0.000 1.024 323 K CA -0.112 56.152 56.287 -0.037 0.000 0.906 323 K CB 0.636 33.114 32.500 -0.036 0.000 1.051 323 K HN -0.012 nan 8.250 nan 0.000 0.491 324 T N -1.473 113.073 114.554 -0.015 0.000 2.856 324 T HA -0.013 4.335 4.350 -0.002 0.000 0.306 324 T C 1.072 175.790 174.700 0.030 0.000 1.062 324 T CA -0.380 61.730 62.100 0.016 0.000 1.083 324 T CB 0.291 69.171 68.868 0.020 0.000 0.984 324 T HN 0.486 nan 8.240 nan 0.000 0.542 325 F N 1.536 121.443 119.950 -0.072 0.000 2.095 325 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 325 F C 1.903 177.659 175.800 -0.072 0.000 1.104 325 F CA 1.380 59.324 58.000 -0.094 0.000 1.232 325 F CB -0.674 38.248 39.000 -0.130 0.000 0.987 325 F HN 0.554 nan 8.300 nan 0.000 0.475 326 L N 0.068 121.213 121.223 -0.130 0.000 2.017 326 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 326 L C 2.455 179.233 176.870 -0.153 0.000 1.073 326 L CA 1.847 56.583 54.840 -0.174 0.000 0.745 326 L CB -0.848 41.211 42.059 -0.002 0.000 0.894 326 L HN 0.161 nan 8.230 nan 0.000 0.432 327 E N -0.356 119.791 120.200 -0.089 0.000 2.085 327 E HA -0.208 4.140 4.350 -0.002 0.000 0.194 327 E C 2.232 178.779 176.600 -0.088 0.000 0.994 327 E CA 1.495 57.856 56.400 -0.065 0.000 0.801 327 E CB -0.195 29.481 29.700 -0.040 0.000 0.743 327 E HN 0.300 nan 8.360 nan 0.000 0.453 328 V N 1.065 120.904 119.914 -0.125 0.000 2.343 328 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 328 V C 2.349 178.355 176.094 -0.147 0.000 1.051 328 V CA 1.316 63.544 62.300 -0.120 0.000 1.036 328 V CB -0.363 31.394 31.823 -0.110 0.000 0.654 328 V HN 0.128 nan 8.190 nan 0.000 0.451 329 V N 0.360 120.108 119.914 -0.278 0.000 2.515 329 V HA -0.189 3.930 4.120 -0.002 0.000 0.250 329 V C 2.669 178.742 176.094 -0.036 0.000 1.058 329 V CA 1.692 63.871 62.300 -0.201 0.000 1.064 329 V CB -1.053 30.550 31.823 -0.367 0.000 0.675 329 V HN 0.544 nan 8.190 nan 0.000 0.461 330 A N 0.001 122.793 122.820 -0.046 0.000 1.902 330 A HA -0.216 4.102 4.320 -0.002 0.000 0.217 330 A C 2.197 179.786 177.584 0.009 0.000 1.181 330 A CA 1.797 53.837 52.037 0.006 0.000 0.623 330 A CB -0.366 18.629 19.000 -0.007 0.000 0.818 330 A HN 0.619 nan 8.150 nan 0.000 0.443 331 E N 0.275 120.468 120.200 -0.011 0.000 2.028 331 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 331 E C 2.260 178.863 176.600 0.004 0.000 0.988 331 E CA 1.419 57.816 56.400 -0.005 0.000 0.799 331 E CB -0.330 29.361 29.700 -0.015 0.000 0.755 331 E HN 0.746 nan 8.360 nan 0.000 0.447 332 S N 0.740 116.442 115.700 0.003 0.000 2.488 332 S HA -0.117 4.351 4.470 -0.002 0.000 0.246 332 S C 1.733 176.351 174.600 0.030 0.000 0.992 332 S CA 0.841 59.052 58.200 0.018 0.000 0.963 332 S CB -0.221 62.993 63.200 0.024 0.000 0.754 332 S HN 0.190 nan 8.310 nan 0.000 0.519 333 L N -0.053 121.190 121.223 0.033 0.000 2.766 333 L HA 0.390 4.729 4.340 -0.002 0.000 0.242 333 L C 1.751 178.638 176.870 0.029 0.000 1.136 333 L CA 0.269 55.132 54.840 0.038 0.000 0.933 333 L CB -0.086 42.010 42.059 0.062 0.000 1.241 333 L HN 0.532 nan 8.230 nan 0.000 0.522 334 G N 0.991 109.804 108.800 0.021 0.000 2.143 334 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.249 334 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.249 334 G C 0.118 175.027 174.900 0.016 0.000 0.981 334 G CA -0.039 45.070 45.100 0.015 0.000 0.665 334 G HN 0.205 nan 8.290 nan 0.000 0.528 335 L N -0.240 120.997 121.223 0.023 0.000 2.379 335 L HA 0.449 4.788 4.340 -0.002 0.000 0.269 335 L C 1.782 178.661 176.870 0.014 0.000 1.084 335 L CA -0.501 54.353 54.840 0.023 0.000 0.802 335 L CB 1.217 43.299 42.059 0.039 0.000 1.175 335 L HN 0.082 nan 8.230 nan 0.000 0.448 336 K N 1.717 122.123 120.400 0.011 0.000 2.103 336 K HA -0.030 4.289 4.320 -0.002 0.000 0.204 336 K C -0.056 176.546 176.600 0.003 0.000 1.052 336 K CA 1.113 57.402 56.287 0.005 0.000 0.945 336 K CB 0.359 32.861 32.500 0.004 0.000 0.722 336 K HN 0.681 nan 8.250 nan 0.000 0.443 337 K N -0.702 119.702 120.400 0.007 0.000 2.610 337 K HA 0.235 4.554 4.320 -0.002 0.000 0.278 337 K C -1.439 175.168 176.600 0.012 0.000 0.964 337 K CA -0.805 55.484 56.287 0.005 0.000 0.859 337 K CB 0.870 33.371 32.500 0.000 0.000 1.434 337 K HN -0.119 nan 8.250 nan 0.000 0.410 338 L N 1.878 123.107 121.223 0.010 0.000 2.379 338 L HA 0.494 4.833 4.340 -0.002 0.000 0.269 338 L C 0.204 177.071 176.870 -0.005 0.000 1.084 338 L CA -0.942 53.905 54.840 0.012 0.000 0.802 338 L CB 1.323 43.387 42.059 0.007 0.000 1.175 338 L HN 0.525 nan 8.230 nan 0.000 0.448 339 R N 1.299 121.791 120.500 -0.013 0.000 2.357 339 R HA 0.536 4.875 4.340 -0.002 0.000 0.296 339 R C -1.214 175.058 176.300 -0.047 0.000 1.052 339 R CA -0.569 55.517 56.100 -0.023 0.000 0.988 339 R CB 1.513 31.800 30.300 -0.021 0.000 1.025 339 R HN 0.297 nan 8.270 nan 0.000 0.469 340 V N 3.455 123.344 119.914 -0.042 0.000 2.540 340 V HA 0.304 4.422 4.120 -0.002 0.000 0.302 340 V C -0.273 175.787 176.094 -0.056 0.000 1.035 340 V CA -0.892 61.376 62.300 -0.053 0.000 0.873 340 V CB 2.058 33.867 31.823 -0.024 0.000 0.992 340 V HN 0.435 nan 8.190 nan 0.000 0.428 341 V N 4.245 124.112 119.914 -0.079 0.000 2.311 341 V HA 0.320 4.438 4.120 -0.002 0.000 0.275 341 V C 0.251 176.306 176.094 -0.064 0.000 1.022 341 V CA -0.558 61.691 62.300 -0.085 0.000 0.830 341 V CB 1.045 32.798 31.823 -0.117 0.000 1.012 341 V HN 0.918 nan 8.190 nan 0.000 0.452 342 E N 3.275 123.456 120.200 -0.033 0.000 2.338 342 E HA 0.536 4.884 4.350 -0.002 0.000 0.272 342 E C -0.255 176.349 176.600 0.008 0.000 1.029 342 E CA -0.076 56.329 56.400 0.007 0.000 0.872 342 E CB 1.267 30.982 29.700 0.026 0.000 1.015 342 E HN 0.716 nan 8.360 nan 0.000 0.417 343 T N 0.287 114.868 114.554 0.044 0.000 2.787 343 T HA 0.613 4.962 4.350 -0.002 0.000 0.297 343 T C 0.169 174.926 174.700 0.096 0.000 1.221 343 T CA -0.420 61.682 62.100 0.003 0.000 1.006 343 T CB 1.517 70.337 68.868 -0.079 0.000 1.328 343 T HN 0.794 nan 8.240 nan 0.000 0.509 354 Q N 2.557 122.322 119.800 -0.058 0.000 2.575 354 Q HA 0.474 4.813 4.340 -0.002 0.000 0.290 354 Q C -1.286 174.770 176.000 0.093 0.000 0.963 354 Q CA -1.200 54.629 55.803 0.043 0.000 0.783 354 Q CB 0.731 29.516 28.738 0.078 0.000 1.467 354 Q HN 0.509 nan 8.270 nan 0.000 0.402 355 W N 3.110 124.411 121.300 0.002 0.000 2.193 355 W HA 0.337 5.002 4.660 0.009 0.000 0.338 355 W C -0.888 175.660 176.519 0.048 0.000 1.310 355 W CA 1.486 58.849 57.345 0.029 0.000 1.243 355 W CB 0.745 30.218 29.460 0.023 0.000 1.165 355 W HN 0.825 nan 8.180 nan 0.000 0.566 356 D N 3.697 123.501 120.400 -0.993 0.000 2.663 356 D HA 0.109 4.748 4.640 -0.002 0.000 0.233 356 D C -2.087 173.411 176.300 -1.336 0.000 1.240 356 D CA -0.682 52.719 54.000 -0.997 0.000 0.774 356 D CB 1.401 42.029 40.800 -0.287 0.000 1.443 356 D HN 0.277 nan 8.370 nan 0.000 0.441 357 D N 0.485 120.288 120.400 -0.996 0.000 2.454 357 D HA 0.406 5.045 4.640 -0.002 0.000 0.247 357 D C 0.785 176.933 176.300 -0.252 0.000 1.129 357 D CA -0.519 53.142 54.000 -0.565 0.000 0.877 357 D CB 1.320 41.902 40.800 -0.363 0.000 1.082 357 D HN 0.552 nan 8.370 nan 0.000 0.537 358 G N 3.181 111.859 108.800 -0.204 0.000 2.985 358 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.209 358 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.209 358 G C 0.885 175.717 174.900 -0.114 0.000 1.165 358 G CA -0.270 44.751 45.100 -0.132 0.000 0.776 358 G HN 0.354 nan 8.290 nan 0.000 0.541 359 N N 0.981 119.617 118.700 -0.107 0.000 2.260 359 N HA -0.015 4.724 4.740 -0.002 0.000 0.230 359 N C 0.821 176.276 175.510 -0.092 0.000 1.323 359 N CA 0.215 53.206 53.050 -0.099 0.000 0.897 359 N CB 0.032 38.478 38.487 -0.069 0.000 1.146 359 N HN 0.222 nan 8.380 nan 0.000 0.460 360 N N -1.103 117.537 118.700 -0.101 0.000 2.818 360 N HA -0.183 4.555 4.740 -0.002 0.000 0.250 360 N C -0.519 174.957 175.510 -0.056 0.000 1.108 360 N CA 0.261 53.272 53.050 -0.065 0.000 0.745 360 N CB -1.045 37.426 38.487 -0.028 0.000 1.104 360 N HN 0.383 nan 8.380 nan 0.000 0.557 361 V N -1.767 118.101 119.914 -0.076 0.000 2.775 361 V HA 0.571 4.690 4.120 -0.002 0.000 0.299 361 V C 0.897 177.020 176.094 0.049 0.000 1.062 361 V CA -0.504 61.756 62.300 -0.067 0.000 1.063 361 V CB 1.867 33.647 31.823 -0.070 0.000 0.994 361 V HN 0.003 nan 8.190 nan 0.000 0.483 362 V N 5.028 124.984 119.914 0.071 0.000 2.427 362 V HA 0.427 4.546 4.120 -0.002 0.000 0.286 362 V C 0.179 176.333 176.094 0.099 0.000 1.034 362 V CA -0.407 61.981 62.300 0.147 0.000 0.893 362 V CB 1.227 33.134 31.823 0.139 0.000 0.982 362 V HN 1.267 nan 8.190 nan 0.000 0.452 363 C N 6.815 126.181 119.300 0.110 0.000 2.499 363 C HA 0.383 4.842 4.460 -0.002 0.000 0.386 363 C C 1.511 176.525 174.990 0.040 0.000 1.293 363 C CA -0.440 58.620 59.018 0.070 0.000 1.884 363 C CB -0.370 27.423 27.740 0.089 0.000 2.509 363 C HN 0.981 nan 8.230 nan 0.000 0.566 364 L N 2.863 124.098 121.223 0.020 0.000 2.316 364 L HA 0.280 4.619 4.340 -0.002 0.000 0.207 364 L C 0.747 177.614 176.870 -0.005 0.000 1.070 364 L CA 0.887 55.725 54.840 -0.003 0.000 0.820 364 L CB -0.201 41.849 42.059 -0.015 0.000 0.992 364 L HN 0.720 nan 8.230 nan 0.000 0.466 365 E N -1.767 118.435 120.200 0.003 0.000 2.416 365 E HA 0.283 4.632 4.350 -0.002 0.000 0.280 365 E C -2.688 173.919 176.600 0.011 0.000 1.055 365 E CA -2.023 54.378 56.400 0.003 0.000 0.825 365 E CB 1.242 30.939 29.700 -0.004 0.000 1.312 365 E HN -0.251 nan 8.360 nan 0.000 0.452 366 P HA -0.030 nan 4.420 nan 0.000 0.261 366 P C 0.696 178.004 177.300 0.014 0.000 1.173 366 P CA 1.587 64.698 63.100 0.018 0.000 0.760 366 P CB 0.206 31.915 31.700 0.015 0.000 0.783 367 G N 1.395 110.205 108.800 0.018 0.000 2.189 367 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.267 367 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.267 367 G C 0.060 174.960 174.900 0.001 0.000 0.975 367 G CA 0.101 45.205 45.100 0.007 0.000 0.644 367 G HN 0.557 nan 8.290 nan 0.000 0.537 368 V N 0.422 120.339 119.914 0.004 0.000 2.409 368 V HA 0.742 4.861 4.120 -0.002 0.000 0.291 368 V C -0.039 176.059 176.094 0.006 0.000 1.020 368 V CA -0.686 61.614 62.300 0.000 0.000 0.848 368 V CB 1.863 33.684 31.823 -0.003 0.000 0.990 368 V HN 0.251 nan 8.190 nan 0.000 0.430 369 V N 5.281 125.197 119.914 0.003 0.000 2.925 369 V HA 0.544 4.663 4.120 -0.002 0.000 0.311 369 V C -0.612 175.487 176.094 0.008 0.000 1.104 369 V CA -0.548 61.757 62.300 0.008 0.000 0.954 369 V CB 2.853 34.672 31.823 -0.006 0.000 1.022 369 V HN 0.585 nan 8.190 nan 0.000 0.427 370 V N 3.778 123.707 119.914 0.025 0.000 2.427 370 V HA 0.927 5.045 4.120 -0.002 0.000 0.286 370 V C 0.628 176.684 176.094 -0.064 0.000 1.034 370 V CA 0.472 62.790 62.300 0.030 0.000 0.893 370 V CB 1.222 33.139 31.823 0.156 0.000 0.982 370 V HN 1.057 nan 8.190 nan 0.000 0.452 371 G N 2.703 111.444 108.800 -0.099 0.000 2.975 371 G HA2 0.567 4.526 3.960 -0.002 0.000 0.291 371 G HA3 0.567 4.526 3.960 -0.002 0.000 0.291 371 G C -1.785 173.023 174.900 -0.153 0.000 1.334 371 G CA -0.635 44.348 45.100 -0.195 0.000 0.843 371 G HN 0.439 nan 8.290 nan 0.000 0.548 372 Y N 0.900 121.171 120.300 -0.049 0.000 2.342 372 Y HA 0.195 4.744 4.550 -0.002 0.000 0.334 372 Y C 1.592 177.477 175.900 -0.024 0.000 1.067 372 Y CA -0.719 57.355 58.100 -0.042 0.000 1.128 372 Y CB 2.017 40.456 38.460 -0.036 0.000 1.200 372 Y HN 0.732 nan 8.280 nan 0.000 0.464 373 D N 2.079 122.591 120.400 0.186 0.000 2.158 373 D HA -0.285 4.354 4.640 -0.002 0.000 0.197 373 D C 1.616 177.959 176.300 0.072 0.000 0.995 373 D CA 1.704 55.759 54.000 0.092 0.000 0.846 373 D CB -0.243 40.594 40.800 0.062 0.000 0.941 373 D HN 0.706 nan 8.370 nan 0.000 0.456 374 R N 0.157 120.695 120.500 0.064 0.000 2.152 374 R HA 0.001 4.340 4.340 -0.002 0.000 0.232 374 R C 0.659 176.994 176.300 0.057 0.000 1.117 374 R CA 0.913 57.042 56.100 0.048 0.000 0.981 374 R CB -0.755 29.556 30.300 0.019 0.000 0.870 374 R HN -0.022 nan 8.270 nan 0.000 0.451 375 N N 1.893 120.634 118.700 0.067 0.000 3.111 375 N HA -0.023 4.715 4.740 -0.002 0.000 0.302 375 N C 0.304 175.827 175.510 0.023 0.000 1.317 375 N CA 0.796 53.861 53.050 0.026 0.000 1.151 375 N CB 0.674 39.166 38.487 0.008 0.000 1.456 375 N HN 0.450 nan 8.380 nan 0.000 0.547 376 T N -2.520 112.063 114.554 0.049 0.000 2.737 376 T HA -0.261 4.088 4.350 -0.002 0.000 0.269 376 T C 1.736 176.486 174.700 0.083 0.000 1.040 376 T CA 0.958 63.093 62.100 0.058 0.000 1.142 376 T CB -0.430 68.479 68.868 0.069 0.000 0.861 376 T HN 0.357 nan 8.240 nan 0.000 0.456 377 Y N 2.264 122.541 120.300 -0.038 0.000 2.184 377 Y HA 0.010 4.558 4.550 -0.003 0.000 0.290 377 Y C 2.698 178.566 175.900 -0.053 0.000 1.129 377 Y CA 1.389 59.463 58.100 -0.043 0.000 1.144 377 Y CB -0.820 37.609 38.460 -0.052 0.000 0.995 377 Y HN 0.196 nan 8.280 nan 0.000 0.513 378 T N 0.957 115.383 114.554 -0.213 0.000 2.788 378 T HA -0.158 4.190 4.350 -0.002 0.000 0.268 378 T C 1.599 176.159 174.700 -0.233 0.000 1.044 378 T CA 1.514 63.434 62.100 -0.301 0.000 1.139 378 T CB -0.289 68.468 68.868 -0.185 0.000 0.867 378 T HN 0.330 nan 8.240 nan 0.000 0.454 379 N N 1.082 119.701 118.700 -0.136 0.000 2.289 379 N HA -0.086 4.653 4.740 -0.002 0.000 0.184 379 N C 2.209 177.657 175.510 -0.103 0.000 1.016 379 N CA 1.656 54.649 53.050 -0.095 0.000 0.872 379 N CB -0.605 37.857 38.487 -0.043 0.000 0.973 379 N HN 0.651 nan 8.380 nan 0.000 0.433 380 T N -1.700 112.776 114.554 -0.129 0.000 2.942 380 T HA 0.097 4.446 4.350 -0.002 0.000 0.265 380 T C 2.023 176.629 174.700 -0.156 0.000 1.062 380 T CA 0.371 62.407 62.100 -0.107 0.000 1.139 380 T CB -0.306 68.531 68.868 -0.053 0.000 0.883 380 T HN 0.068 nan 8.240 nan 0.000 0.468 381 L N -0.170 120.892 121.223 -0.269 0.000 2.072 381 L HA 0.078 4.417 4.340 -0.002 0.000 0.205 381 L C 2.579 179.356 176.870 -0.156 0.000 1.079 381 L CA 0.494 55.187 54.840 -0.245 0.000 0.752 381 L CB -0.624 41.219 42.059 -0.360 0.000 0.906 381 L HN 0.219 nan 8.230 nan 0.000 0.436 382 L N 0.054 121.189 121.223 -0.148 0.000 2.131 382 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 382 L C 2.715 179.540 176.870 -0.076 0.000 1.092 382 L CA 1.657 56.435 54.840 -0.104 0.000 0.759 382 L CB -0.891 41.110 42.059 -0.096 0.000 0.903 382 L HN 0.172 nan 8.230 nan 0.000 0.435 383 R N -0.691 119.764 120.500 -0.074 0.000 2.062 383 R HA -0.120 4.219 4.340 -0.002 0.000 0.229 383 R C 2.141 178.415 176.300 -0.044 0.000 1.128 383 R CA 1.055 57.125 56.100 -0.050 0.000 0.960 383 R CB -0.203 30.072 30.300 -0.041 0.000 0.855 383 R HN 0.254 nan 8.270 nan 0.000 0.432 384 K N 0.316 120.684 120.400 -0.052 0.000 2.280 384 K HA -0.039 4.279 4.320 -0.002 0.000 0.202 384 K C 1.521 178.098 176.600 -0.038 0.000 1.047 384 K CA 1.115 57.378 56.287 -0.040 0.000 0.942 384 K CB 0.121 32.596 32.500 -0.042 0.000 0.739 384 K HN 0.132 nan 8.250 nan 0.000 0.457 385 A N 0.076 122.867 122.820 -0.049 0.000 2.302 385 A HA 0.262 4.580 4.320 -0.002 0.000 0.219 385 A C 1.242 178.807 177.584 -0.031 0.000 1.243 385 A CA 0.613 52.625 52.037 -0.042 0.000 0.856 385 A CB -0.336 18.630 19.000 -0.056 0.000 0.893 385 A HN 0.378 nan 8.150 nan 0.000 0.491 386 G N -1.767 107.016 108.800 -0.028 0.000 2.175 386 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.244 386 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.244 386 G C 0.177 175.066 174.900 -0.019 0.000 0.982 386 G CA 0.125 45.213 45.100 -0.020 0.000 0.641 386 G HN 0.762 nan 8.290 nan 0.000 0.527 387 V N 1.056 120.955 119.914 -0.026 0.000 2.567 387 V HA 0.524 4.643 4.120 -0.002 0.000 0.289 387 V C 0.631 176.712 176.094 -0.022 0.000 1.049 387 V CA -0.494 61.792 62.300 -0.023 0.000 0.969 387 V CB 1.887 33.692 31.823 -0.030 0.000 0.995 387 V HN 0.395 nan 8.190 nan 0.000 0.471 388 E N 3.164 123.355 120.200 -0.015 0.000 2.167 388 E HA 0.389 4.737 4.350 -0.002 0.000 0.284 388 E C -1.439 175.153 176.600 -0.013 0.000 1.016 388 E CA -0.430 55.962 56.400 -0.013 0.000 0.817 388 E CB 1.538 31.233 29.700 -0.009 0.000 1.080 388 E HN 0.479 nan 8.360 nan 0.000 0.397 389 V N 6.941 126.846 119.914 -0.014 0.000 2.311 389 V HA 0.200 4.319 4.120 -0.002 0.000 0.275 389 V C 0.077 176.170 176.094 -0.003 0.000 1.022 389 V CA -0.768 61.524 62.300 -0.013 0.000 0.830 389 V CB 0.731 32.541 31.823 -0.022 0.000 1.012 389 V HN 0.647 nan 8.190 nan 0.000 0.452 390 I N 4.853 125.426 120.570 0.004 0.000 2.474 390 I HA 0.368 4.537 4.170 -0.002 0.000 0.287 390 I C 0.816 176.947 176.117 0.024 0.000 1.048 390 I CA 0.315 61.625 61.300 0.017 0.000 1.383 390 I CB 1.334 39.349 38.000 0.026 0.000 1.412 390 I HN 0.694 nan 8.210 nan 0.000 0.531 391 T N 4.860 119.435 114.554 0.035 0.000 2.932 391 T HA 0.892 5.240 4.350 -0.002 0.000 0.289 391 T C -0.280 174.465 174.700 0.073 0.000 1.039 391 T CA -0.744 61.386 62.100 0.050 0.000 1.024 391 T CB 2.360 71.263 68.868 0.057 0.000 1.090 391 T HN 0.519 nan 8.240 nan 0.000 0.496 392 I N -1.623 119.010 120.570 0.106 0.000 3.042 392 I HA 0.720 4.889 4.170 -0.002 0.000 0.310 392 I C -0.176 176.034 176.117 0.154 0.000 1.117 392 I CA -1.265 60.104 61.300 0.115 0.000 1.003 392 I CB 2.213 40.259 38.000 0.075 0.000 1.228 392 I HN 0.685 nan 8.210 nan 0.000 0.443 393 S N 2.062 117.813 115.700 0.085 0.000 2.481 393 S HA 0.502 4.971 4.470 -0.002 0.000 0.276 393 S C 0.856 175.404 174.600 -0.086 0.000 1.247 393 S CA 0.099 58.309 58.200 0.017 0.000 1.053 393 S CB 0.957 64.161 63.200 0.006 0.000 0.925 393 S HN 0.846 nan 8.310 nan 0.000 0.491 394 A N 4.621 127.256 122.820 -0.309 0.000 2.218 394 A HA 0.162 4.480 4.320 -0.002 0.000 0.209 394 A C 2.137 179.522 177.584 -0.332 0.000 1.168 394 A CA 0.772 52.366 52.037 -0.738 0.000 0.804 394 A CB -0.709 17.472 19.000 -1.365 0.000 0.834 394 A HN 0.863 nan 8.150 nan 0.000 0.482 395 S N 0.807 116.416 115.700 -0.152 0.000 2.390 395 S HA -0.224 4.245 4.470 -0.002 0.000 0.234 395 S C 1.541 176.137 174.600 -0.007 0.000 1.063 395 S CA 1.954 60.126 58.200 -0.046 0.000 1.108 395 S CB -0.200 63.012 63.200 0.020 0.000 0.975 395 S HN 0.728 nan 8.310 nan 0.000 0.442 396 E N -0.455 119.747 120.200 0.003 0.000 2.447 396 E HA 0.223 4.571 4.350 -0.002 0.000 0.204 396 E C 1.669 178.308 176.600 0.065 0.000 0.977 396 E CA -0.063 56.375 56.400 0.062 0.000 0.950 396 E CB -0.150 29.600 29.700 0.083 0.000 0.975 396 E HN 0.303 nan 8.360 nan 0.000 0.496 397 L N 0.418 121.652 121.223 0.019 0.000 2.095 397 L HA 0.115 4.454 4.340 -0.002 0.000 0.204 397 L C 1.918 178.873 176.870 0.140 0.000 1.080 397 L CA 1.733 56.627 54.840 0.091 0.000 0.759 397 L CB -0.892 41.241 42.059 0.123 0.000 0.914 397 L HN 0.122 nan 8.230 nan 0.000 0.439 398 G N -1.723 107.043 108.800 -0.056 0.000 3.702 398 G HA2 0.035 3.993 3.960 -0.002 0.000 0.288 398 G HA3 0.035 3.993 3.960 -0.002 0.000 0.288 398 G C 1.361 176.240 174.900 -0.036 0.000 1.193 398 G CA -0.339 44.746 45.100 -0.026 0.000 0.952 398 G HN 0.195 nan 8.290 nan 0.000 0.544 399 R N 0.387 120.892 120.500 0.010 0.000 2.355 399 R HA 0.133 4.472 4.340 -0.002 0.000 0.219 399 R C 0.706 177.010 176.300 0.007 0.000 1.107 399 R CA 0.974 57.086 56.100 0.020 0.000 1.021 399 R CB -0.103 30.242 30.300 0.074 0.000 0.852 399 R HN 0.348 nan 8.270 nan 0.000 0.475 400 G N -1.083 107.719 108.800 0.003 0.000 2.219 400 G HA2 0.184 4.143 3.960 -0.002 0.000 0.304 400 G HA3 0.184 4.143 3.960 -0.002 0.000 0.304 400 G C -0.476 174.386 174.900 -0.064 0.000 1.712 400 G CA -0.353 44.727 45.100 -0.034 0.000 0.905 400 G HN 0.009 nan 8.290 nan 0.000 0.706 401 R N -0.400 120.063 120.500 -0.062 0.000 3.928 401 R HA -0.184 4.155 4.340 -0.002 0.000 0.417 401 R C 1.431 177.643 176.300 -0.146 0.000 0.647 401 R CA 2.669 58.683 56.100 -0.144 0.000 1.610 401 R CB -1.585 28.543 30.300 -0.287 0.000 2.164 401 R HN 2.248 nan 8.270 nan 0.000 0.406 402 G N -0.733 108.091 108.800 0.039 0.000 2.711 402 G HA2 0.280 4.238 3.960 -0.002 0.000 0.367 402 G HA3 0.280 4.238 3.960 -0.002 0.000 0.367 402 G C 0.456 175.509 174.900 0.255 0.000 1.276 402 G CA 0.961 46.256 45.100 0.324 0.000 1.193 402 G HN 1.135 nan 8.290 nan 0.000 0.704 403 G N -3.335 105.637 108.800 0.286 0.000 2.301 403 G HA2 0.515 4.473 3.960 -0.002 0.000 0.290 403 G HA3 0.515 4.473 3.960 -0.002 0.000 0.290 403 G C 0.640 175.492 174.900 -0.080 0.000 1.669 403 G CA 0.203 45.291 45.100 -0.021 0.000 0.945 403 G HN 1.469 nan 8.290 nan 0.000 0.710 404 G N -0.239 108.386 108.800 -0.292 0.000 2.440 404 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.218 404 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.218 404 G C 1.334 176.287 174.900 0.088 0.000 1.154 404 G CA 1.826 46.819 45.100 -0.178 0.000 0.767 404 G HN 0.881 nan 8.290 nan 0.000 0.552 405 H N -0.001 119.074 119.070 0.009 0.000 2.353 405 H HA -0.047 4.508 4.556 -0.002 0.000 0.300 405 H C 1.333 176.728 175.328 0.111 0.000 1.090 405 H CA 1.121 57.208 56.048 0.066 0.000 1.327 405 H CB -0.296 29.492 29.762 0.043 0.000 1.383 405 H HN 0.252 nan 8.280 nan 0.000 0.508 409 C N 3.996 123.344 119.300 0.079 0.000 2.437 409 C HA 0.657 5.116 4.460 -0.002 0.000 0.307 409 C C -2.726 172.313 174.990 0.081 0.000 1.093 409 C CA -1.622 57.465 59.018 0.115 0.000 1.463 409 C CB -0.640 27.219 27.740 0.198 0.000 1.926 409 C HN 0.779 nan 8.230 nan 0.000 0.420 410 P HA 0.211 nan 4.420 nan 0.000 0.267 410 P C 0.444 177.663 177.300 -0.136 0.000 1.209 410 P CA 0.460 63.533 63.100 -0.046 0.000 0.763 410 P CB 0.521 32.199 31.700 -0.037 0.000 0.816 411 I N 2.026 122.397 120.570 -0.331 0.000 2.947 411 I HA 0.046 4.215 4.170 -0.002 0.000 0.263 411 I C 0.248 176.013 176.117 -0.585 0.000 1.130 411 I CA 0.604 61.416 61.300 -0.813 0.000 1.448 411 I CB 0.374 37.964 38.000 -0.684 0.000 1.222 411 I HN 0.037 nan 8.210 nan 0.000 0.453 412 V N 2.278 121.999 119.914 -0.321 0.000 2.483 412 V HA 0.490 4.609 4.120 -0.002 0.000 0.297 412 V C -0.492 175.548 176.094 -0.090 0.000 1.027 412 V CA -0.606 61.583 62.300 -0.184 0.000 0.855 412 V CB 1.911 33.639 31.823 -0.158 0.000 0.995 412 V HN 0.235 nan 8.190 nan 0.000 0.424 413 R N 2.649 123.135 120.500 -0.022 0.000 2.548 413 R HA 0.414 4.753 4.340 -0.002 0.000 0.280 413 R C -1.468 174.895 176.300 0.104 0.000 1.061 413 R CA -0.584 55.523 56.100 0.012 0.000 0.915 413 R CB 2.055 32.351 30.300 -0.006 0.000 1.210 413 R HN 0.725 nan 8.270 nan 0.000 0.442 414 D N 4.615 125.068 120.400 0.088 0.000 2.358 414 D HA 0.245 4.884 4.640 -0.002 0.000 0.244 414 D C -2.035 174.345 176.300 0.134 0.000 1.163 414 D CA -1.148 52.922 54.000 0.117 0.000 0.945 414 D CB 0.850 41.678 40.800 0.047 0.000 1.152 414 D HN 0.353 nan 8.370 nan 0.000 0.451 415 P HA 0.226 nan 4.420 nan 0.000 0.277 415 P C 0.427 177.762 177.300 0.057 0.000 1.271 415 P CA -0.241 62.934 63.100 0.124 0.000 0.795 415 P CB 1.393 33.137 31.700 0.074 0.000 1.101 416 I N -1.184 119.414 120.570 0.046 0.000 4.049 416 I HA 0.246 4.415 4.170 -0.002 0.000 0.237 416 I C 0.484 176.611 176.117 0.016 0.000 1.076 416 I CA 0.655 61.968 61.300 0.022 0.000 1.610 416 I CB 0.207 38.211 38.000 0.007 0.000 1.544 416 I HN 0.266 nan 8.210 nan 0.000 0.458 417 D N 0.000 120.410 120.400 0.017 0.000 6.856 417 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 417 D CA 0.000 54.007 54.000 0.012 0.000 0.868 417 D CB 0.000 40.805 40.800 0.009 0.000 0.688 417 D HN 0.000 nan 8.370 nan 0.000 0.683