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 1c9y_1_A DATA FIRST_RESID 34 DATA SEQUENCE KVQLKGRDLL TLKNFTGEEI KYMLWLSADL KFRIKQKGEY LPLLQGKSLG DATA SEQUENCE MIFEKRSTRT RLSTETGFAL LGGHPCFLTT QDIHLGVNES LTDTARVLSS DATA SEQUENCE MADAVLARVY KQSDLDTLAK EASIPIINGL SDLYHPIQIL ADYLTLQEHY DATA SEQUENCE SSLKGLTLSW IGDGNNILHS IMMSAAKFGM HLQAATPKGY EPDASVTKLA DATA SEQUENCE EQYAKENGTK LLLTNDPLEA AHGGNVLITD TWISMGREEE KKKRLQAFQG DATA SEQUENCE YQVTMKTAKV AASDWTFLHC LPRKPEEVDD EVFYSPRSLV FPEAENRKWT DATA SEQUENCE IMAVMVSLLT DYSPQLQKPK F 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.560 176.600 -0.067 0.000 0.988 34 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 34 K CB 0.000 32.505 32.500 0.008 0.000 1.064 35 V N 2.931 122.774 119.914 -0.119 0.000 2.583 35 V HA 0.469 4.598 4.120 0.015 0.000 0.287 35 V C -0.368 175.583 176.094 -0.238 0.000 1.051 35 V CA -0.058 62.133 62.300 -0.181 0.000 1.010 35 V CB 0.974 32.635 31.823 -0.271 0.000 0.988 35 V HN 0.572 nan 8.190 nan 0.000 0.478 36 Q N 4.285 123.994 119.800 -0.152 0.000 2.414 36 Q HA 0.473 4.821 4.340 0.015 0.000 0.256 36 Q C -0.066 175.899 176.000 -0.058 0.000 0.974 36 Q CA -0.265 55.468 55.803 -0.117 0.000 0.723 36 Q CB 1.710 30.402 28.738 -0.076 0.000 1.281 36 Q HN 0.676 nan 8.270 nan 0.000 0.470 37 L N 0.740 121.941 121.223 -0.037 0.000 2.701 37 L HA 0.280 4.629 4.340 0.015 0.000 0.238 37 L C 0.658 177.575 176.870 0.077 0.000 1.106 37 L CA -0.110 54.770 54.840 0.066 0.000 0.898 37 L CB 0.389 42.535 42.059 0.145 0.000 1.188 37 L HN 0.384 nan 8.230 nan 0.000 0.508 38 K N 1.165 121.591 120.400 0.044 0.000 2.472 38 K HA 0.160 4.489 4.320 0.015 0.000 0.280 38 K C 1.121 177.750 176.600 0.048 0.000 1.028 38 K CA 1.084 57.402 56.287 0.053 0.000 1.045 38 K CB 0.371 32.892 32.500 0.035 0.000 0.902 38 K HN 0.234 nan 8.250 nan 0.000 0.478 39 G N 3.595 112.432 108.800 0.061 0.000 2.241 39 G HA2 -0.279 3.689 3.960 0.015 0.000 0.244 39 G HA3 -0.279 3.689 3.960 0.015 0.000 0.244 39 G C 0.120 175.054 174.900 0.056 0.000 0.998 39 G CA -0.030 45.101 45.100 0.051 0.000 0.621 39 G HN 0.646 nan 8.290 nan 0.000 0.519 40 R N 1.083 121.628 120.500 0.074 0.000 2.679 40 R HA 0.409 4.757 4.340 0.015 0.000 0.269 40 R C -0.207 176.164 176.300 0.118 0.000 1.076 40 R CA -0.092 56.058 56.100 0.083 0.000 1.160 40 R CB 0.387 30.753 30.300 0.110 0.000 1.054 40 R HN 0.294 nan 8.270 nan 0.000 0.507 41 D N 0.985 121.450 120.400 0.108 0.000 2.387 41 D HA 0.229 4.878 4.640 0.015 0.000 0.251 41 D C -0.305 176.140 176.300 0.243 0.000 1.141 41 D CA -0.226 53.851 54.000 0.128 0.000 0.987 41 D CB 1.290 42.139 40.800 0.082 0.000 1.116 41 D HN 0.184 nan 8.370 nan 0.000 0.491 42 L N 2.015 123.359 121.223 0.201 0.000 2.490 42 L HA 0.194 4.543 4.340 0.015 0.000 0.256 42 L C 0.351 177.304 176.870 0.137 0.000 1.089 42 L CA -0.243 54.740 54.840 0.238 0.000 0.916 42 L CB 0.291 42.383 42.059 0.056 0.000 1.188 42 L HN 0.265 nan 8.230 nan 0.000 0.476 43 L N 1.209 122.528 121.223 0.159 0.000 2.408 43 L HA 0.275 4.624 4.340 0.015 0.000 0.215 43 L C 0.719 177.623 176.870 0.057 0.000 1.081 43 L CA 0.611 55.511 54.840 0.100 0.000 0.840 43 L CB 0.461 42.575 42.059 0.092 0.000 1.002 43 L HN 0.552 nan 8.230 nan 0.000 0.468 44 T N -1.888 112.678 114.554 0.020 0.000 2.957 44 T HA 0.248 4.607 4.350 0.015 0.000 0.336 44 T C -0.163 174.540 174.700 0.004 0.000 1.462 44 T CA -0.601 61.378 62.100 -0.201 0.000 1.073 44 T CB 1.296 69.741 68.868 -0.705 0.000 1.319 44 T HN -0.216 nan 8.240 nan 0.000 0.485 45 L N 3.401 124.581 121.223 -0.071 0.000 2.465 45 L HA 0.197 4.546 4.340 0.015 0.000 0.224 45 L C 2.441 179.378 176.870 0.112 0.000 1.145 45 L CA 1.674 56.553 54.840 0.066 0.000 0.834 45 L CB -0.860 41.176 42.059 -0.038 0.000 0.944 45 L HN 0.842 nan 8.230 nan 0.000 0.451 46 K N -0.973 119.428 120.400 0.003 0.000 2.209 46 K HA -0.138 4.191 4.320 0.015 0.000 0.204 46 K C 1.262 177.920 176.600 0.096 0.000 1.048 46 K CA 1.559 57.905 56.287 0.098 0.000 0.940 46 K CB -0.202 32.317 32.500 0.033 0.000 0.729 46 K HN 0.204 nan 8.250 nan 0.000 0.451 47 N N -0.151 118.575 118.700 0.044 0.000 2.449 47 N HA 0.061 4.809 4.740 0.015 0.000 0.191 47 N C -0.938 174.346 175.510 -0.378 0.000 1.161 47 N CA 0.430 53.391 53.050 -0.148 0.000 0.863 47 N CB 0.124 38.462 38.487 -0.250 0.000 0.980 47 N HN 0.122 nan 8.380 nan 0.000 0.458 48 F N 0.223 120.149 119.950 -0.041 0.000 2.520 48 F HA 0.244 4.780 4.527 0.014 0.000 0.322 48 F C 1.013 176.760 175.800 -0.088 0.000 1.103 48 F CA -1.181 56.790 58.000 -0.048 0.000 0.926 48 F CB 1.263 40.243 39.000 -0.033 0.000 1.154 48 F HN -0.245 nan 8.300 nan 0.000 0.453 49 T N -1.054 113.535 114.554 0.058 0.000 2.788 49 T HA 0.322 4.681 4.350 0.015 0.000 0.287 49 T C 1.380 176.027 174.700 -0.089 0.000 1.007 49 T CA -0.134 61.941 62.100 -0.041 0.000 1.005 49 T CB 1.302 70.143 68.868 -0.046 0.000 1.012 49 T HN 0.733 nan 8.240 nan 0.000 0.530 50 G N 0.108 108.779 108.800 -0.215 0.000 2.440 50 G HA2 -0.232 3.737 3.960 0.015 0.000 0.218 50 G HA3 -0.232 3.737 3.960 0.015 0.000 0.218 50 G C 1.375 176.055 174.900 -0.366 0.000 1.154 50 G CA 0.996 45.842 45.100 -0.423 0.000 0.767 50 G HN 0.804 nan 8.290 nan 0.000 0.552 51 E N 0.711 120.805 120.200 -0.176 0.000 2.077 51 E HA -0.078 4.280 4.350 0.015 0.000 0.193 51 E C 2.461 179.082 176.600 0.035 0.000 0.989 51 E CA 1.398 57.759 56.400 -0.066 0.000 0.800 51 E CB -0.214 29.475 29.700 -0.019 0.000 0.746 51 E HN 0.643 nan 8.360 nan 0.000 0.452 52 E N -0.294 119.945 120.200 0.064 0.000 2.047 52 E HA -0.139 4.220 4.350 0.015 0.000 0.191 52 E C 2.222 178.929 176.600 0.179 0.000 0.987 52 E CA 1.291 57.801 56.400 0.183 0.000 0.799 52 E CB -0.179 29.698 29.700 0.296 0.000 0.752 52 E HN 0.344 nan 8.360 nan 0.000 0.449 53 I N 1.223 121.839 120.570 0.077 0.000 2.286 53 I HA -0.263 3.916 4.170 0.015 0.000 0.248 53 I C 2.218 178.394 176.117 0.099 0.000 1.115 53 I CA 1.133 62.478 61.300 0.076 0.000 1.392 53 I CB -0.263 37.833 38.000 0.160 0.000 1.065 53 I HN 0.009 nan 8.210 nan 0.000 0.418 54 K N 0.135 120.477 120.400 -0.096 0.000 2.097 54 K HA -0.231 4.097 4.320 0.015 0.000 0.206 54 K C 2.204 178.891 176.600 0.146 0.000 1.049 54 K CA 1.583 57.718 56.287 -0.254 0.000 0.933 54 K CB -0.339 31.908 32.500 -0.422 0.000 0.717 54 K HN 0.269 nan 8.250 nan 0.000 0.442 55 Y N 1.376 121.779 120.300 0.171 0.000 2.181 55 Y HA -0.175 4.383 4.550 0.014 0.000 0.288 55 Y C 2.020 178.049 175.900 0.215 0.000 1.146 55 Y CA 1.524 59.797 58.100 0.288 0.000 1.164 55 Y CB -0.082 38.474 38.460 0.160 0.000 0.982 55 Y HN -0.047 nan 8.280 nan 0.000 0.515 56 M N -0.529 119.137 119.600 0.109 0.000 2.159 56 M HA -0.224 4.265 4.480 0.015 0.000 0.263 56 M C 2.026 178.352 176.300 0.042 0.000 1.063 56 M CA 1.543 56.848 55.300 0.008 0.000 1.110 56 M CB -0.380 32.235 32.600 0.026 0.000 1.374 56 M HN 0.324 nan 8.290 nan 0.000 0.411 57 L N -1.625 119.686 121.223 0.147 0.000 2.156 57 L HA -0.183 4.166 4.340 0.015 0.000 0.208 57 L C 2.401 179.502 176.870 0.386 0.000 1.095 57 L CA 0.712 55.709 54.840 0.261 0.000 0.770 57 L CB -0.764 41.482 42.059 0.312 0.000 0.914 57 L HN 0.509 nan 8.230 nan 0.000 0.439 58 W N 1.238 122.646 121.300 0.180 0.000 2.354 58 W HA -0.221 4.448 4.660 0.014 0.000 0.315 58 W C 2.253 178.749 176.519 -0.039 0.000 1.206 58 W CA 1.245 58.648 57.345 0.096 0.000 1.290 58 W CB -0.726 28.768 29.460 0.056 0.000 1.152 58 W HN 0.012 nan 8.180 nan 0.000 0.489 59 L N 0.592 121.742 121.223 -0.121 0.000 2.046 59 L HA -0.261 4.088 4.340 0.015 0.000 0.208 59 L C 2.498 179.391 176.870 0.038 0.000 1.077 59 L CA 2.041 56.767 54.840 -0.189 0.000 0.747 59 L CB -0.832 41.031 42.059 -0.326 0.000 0.896 59 L HN -0.091 nan 8.230 nan 0.000 0.432 60 S N 0.004 115.760 115.700 0.094 0.000 2.359 60 S HA -0.225 4.254 4.470 0.015 0.000 0.224 60 S C 2.078 176.770 174.600 0.154 0.000 1.035 60 S CA 1.354 59.652 58.200 0.163 0.000 1.018 60 S CB -0.404 62.904 63.200 0.179 0.000 0.876 60 S HN 0.613 nan 8.310 nan 0.000 0.448 61 A N 1.451 124.365 122.820 0.156 0.000 1.902 61 A HA -0.195 4.134 4.320 0.015 0.000 0.217 61 A C 1.892 179.549 177.584 0.123 0.000 1.181 61 A CA 2.048 54.152 52.037 0.111 0.000 0.623 61 A CB -0.933 18.146 19.000 0.131 0.000 0.818 61 A HN 0.539 nan 8.150 nan 0.000 0.443 62 D N -0.813 119.695 120.400 0.181 0.000 2.084 62 D HA -0.147 4.502 4.640 0.015 0.000 0.194 62 D C 1.708 178.105 176.300 0.161 0.000 0.990 62 D CA 1.199 55.322 54.000 0.205 0.000 0.826 62 D CB -0.128 40.785 40.800 0.188 0.000 0.971 62 D HN 0.181 nan 8.370 nan 0.000 0.453 63 L N 0.802 122.090 121.223 0.108 0.000 2.046 63 L HA -0.045 4.304 4.340 0.015 0.000 0.208 63 L C 2.293 179.120 176.870 -0.072 0.000 1.077 63 L CA 1.510 56.389 54.840 0.064 0.000 0.747 63 L CB -0.930 41.205 42.059 0.127 0.000 0.896 63 L HN 0.077 nan 8.230 nan 0.000 0.432 64 K N -1.306 118.946 120.400 -0.246 0.000 2.032 64 K HA -0.248 4.080 4.320 0.015 0.000 0.209 64 K C 2.260 178.567 176.600 -0.488 0.000 1.048 64 K CA 1.578 57.333 56.287 -0.886 0.000 0.927 64 K CB -0.290 31.728 32.500 -0.803 0.000 0.712 64 K HN 0.141 nan 8.250 nan 0.000 0.441 65 F N 1.803 121.580 119.950 -0.289 0.000 2.075 65 F HA -0.132 4.403 4.527 0.014 0.000 0.297 65 F C 2.097 177.817 175.800 -0.134 0.000 1.113 65 F CA 1.511 59.403 58.000 -0.179 0.000 1.218 65 F CB -0.182 38.766 39.000 -0.087 0.000 0.984 65 F HN -0.057 nan 8.300 nan 0.000 0.472 66 R N 0.101 120.469 120.500 -0.221 0.000 2.073 66 R HA -0.124 4.225 4.340 0.015 0.000 0.234 66 R C 2.262 178.424 176.300 -0.230 0.000 1.134 66 R CA 2.111 58.057 56.100 -0.258 0.000 0.952 66 R CB -0.542 29.729 30.300 -0.049 0.000 0.850 66 R HN 0.373 nan 8.270 nan 0.000 0.433 67 I N 0.144 120.613 120.570 -0.168 0.000 2.364 67 I HA -0.145 4.034 4.170 0.015 0.000 0.241 67 I C 2.570 178.628 176.117 -0.098 0.000 1.082 67 I CA 0.759 62.019 61.300 -0.065 0.000 1.401 67 I CB -0.176 37.890 38.000 0.110 0.000 1.126 67 I HN 0.038 nan 8.210 nan 0.000 0.429 68 K N 0.454 120.693 120.400 -0.267 0.000 2.057 68 K HA -0.176 4.152 4.320 0.015 0.000 0.206 68 K C 2.191 178.692 176.600 -0.164 0.000 1.050 68 K CA 1.333 57.510 56.287 -0.183 0.000 0.935 68 K CB 0.186 32.445 32.500 -0.401 0.000 0.715 68 K HN 0.226 nan 8.250 nan 0.000 0.439 69 Q N 0.295 119.939 119.800 -0.260 0.000 2.107 69 Q HA -0.018 4.331 4.340 0.015 0.000 0.195 69 Q C 1.724 177.551 176.000 -0.288 0.000 0.964 69 Q CA 1.195 56.852 55.803 -0.243 0.000 0.833 69 Q CB -0.017 28.569 28.738 -0.254 0.000 0.910 69 Q HN 0.228 nan 8.270 nan 0.000 0.465 70 K N 0.052 120.192 120.400 -0.433 0.000 2.418 70 K HA 0.097 4.426 4.320 0.015 0.000 0.195 70 K C 0.767 177.266 176.600 -0.167 0.000 1.035 70 K CA 0.537 56.630 56.287 -0.324 0.000 1.003 70 K CB 0.169 32.417 32.500 -0.419 0.000 0.793 70 K HN 0.411 nan 8.250 nan 0.000 0.494 71 G N 2.245 110.968 108.800 -0.128 0.000 2.153 71 G HA2 -0.297 3.671 3.960 0.015 0.000 0.252 71 G HA3 -0.297 3.671 3.960 0.015 0.000 0.252 71 G C -0.420 174.475 174.900 -0.010 0.000 0.994 71 G CA 0.152 45.225 45.100 -0.045 0.000 0.698 71 G HN 0.389 nan 8.290 nan 0.000 0.521 72 E N -0.973 119.209 120.200 -0.031 0.000 2.390 72 E HA 0.383 4.742 4.350 0.015 0.000 0.261 72 E C -0.368 176.284 176.600 0.086 0.000 1.076 72 E CA -0.566 55.842 56.400 0.012 0.000 0.905 72 E CB 0.789 30.472 29.700 -0.029 0.000 0.984 72 E HN 0.304 nan 8.360 nan 0.000 0.427 73 Y N 2.906 123.191 120.300 -0.025 0.000 2.335 73 Y HA 0.302 4.860 4.550 0.014 0.000 0.339 73 Y C -1.062 174.819 175.900 -0.031 0.000 0.987 73 Y CA -0.706 57.381 58.100 -0.021 0.000 1.140 73 Y CB 0.423 38.873 38.460 -0.016 0.000 1.173 73 Y HN 0.330 nan 8.280 nan 0.000 0.486 74 L N 9.960 130.840 121.223 -0.571 0.000 2.384 74 L HA 0.367 4.716 4.340 0.015 0.000 0.261 74 L C -2.189 174.302 176.870 -0.632 0.000 1.024 74 L CA -1.749 52.809 54.840 -0.470 0.000 0.899 74 L CB 1.577 43.449 42.059 -0.312 0.000 1.243 74 L HN 0.561 nan 8.230 nan 0.000 0.449 75 P HA 0.099 nan 4.420 nan 0.000 0.228 75 P C 0.941 178.075 177.300 -0.278 0.000 1.748 75 P CA -0.120 62.697 63.100 -0.471 0.000 0.909 75 P CB 0.221 31.747 31.700 -0.291 0.000 1.882 76 L N -0.492 120.546 121.223 -0.307 0.000 2.191 76 L HA -0.051 4.298 4.340 0.015 0.000 0.212 76 L C 1.828 178.576 176.870 -0.204 0.000 1.103 76 L CA 1.196 55.889 54.840 -0.245 0.000 0.769 76 L CB -0.367 41.495 42.059 -0.329 0.000 0.908 76 L HN 0.156 nan 8.230 nan 0.000 0.438 77 L N -0.415 120.649 121.223 -0.265 0.000 2.928 77 L HA 0.193 4.541 4.340 0.015 0.000 0.246 77 L C 0.670 177.431 176.870 -0.181 0.000 1.239 77 L CA -0.226 54.443 54.840 -0.285 0.000 1.035 77 L CB 0.078 41.767 42.059 -0.617 0.000 1.360 77 L HN 0.240 nan 8.230 nan 0.000 0.529 78 Q N 0.905 120.639 119.800 -0.111 0.000 2.337 78 Q HA 0.196 4.545 4.340 0.015 0.000 0.270 78 Q C 1.168 177.171 176.000 0.005 0.000 1.002 78 Q CA 1.024 56.808 55.803 -0.033 0.000 0.888 78 Q CB 0.765 29.494 28.738 -0.016 0.000 1.222 78 Q HN 0.454 nan 8.270 nan 0.000 0.400 79 G N 2.944 111.770 108.800 0.044 0.000 2.148 79 G HA2 -0.212 3.756 3.960 0.015 0.000 0.254 79 G HA3 -0.212 3.756 3.960 0.015 0.000 0.254 79 G C -0.375 174.578 174.900 0.088 0.000 0.981 79 G CA 0.247 45.384 45.100 0.061 0.000 0.670 79 G HN 0.504 nan 8.290 nan 0.000 0.528 80 K N 0.215 120.686 120.400 0.119 0.000 2.281 80 K HA 0.784 5.112 4.320 0.015 0.000 0.242 80 K C 0.099 176.926 176.600 0.379 0.000 0.971 80 K CA -0.000 56.410 56.287 0.206 0.000 0.834 80 K CB 2.088 34.710 32.500 0.203 0.000 1.181 80 K HN 0.656 nan 8.250 nan 0.000 0.435 81 S N 0.304 116.220 115.700 0.361 0.000 2.595 81 S HA 0.692 5.171 4.470 0.015 0.000 0.281 81 S C -1.180 173.402 174.600 -0.031 0.000 1.117 81 S CA -0.952 57.413 58.200 0.276 0.000 0.873 81 S CB 1.573 64.887 63.200 0.190 0.000 1.108 81 S HN 0.419 nan 8.310 nan 0.000 0.477 82 L N 1.337 122.302 121.223 -0.430 0.000 2.385 82 L HA 0.823 5.172 4.340 0.015 0.000 0.273 82 L C -0.009 176.700 176.870 -0.269 0.000 0.990 82 L CA -0.060 54.436 54.840 -0.573 0.000 0.821 82 L CB 1.548 42.836 42.059 -1.285 0.000 1.279 82 L HN 1.043 nan 8.230 nan 0.000 0.412 83 G N 5.658 114.373 108.800 -0.142 0.000 2.320 83 G HA2 0.520 4.489 3.960 0.015 0.000 0.300 83 G HA3 0.520 4.489 3.960 0.015 0.000 0.300 83 G C -0.624 174.252 174.900 -0.041 0.000 1.126 83 G CA -0.578 44.484 45.100 -0.063 0.000 0.896 83 G HN 0.580 nan 8.290 nan 0.000 0.436 84 M N 3.559 123.177 119.600 0.031 0.000 2.047 84 M HA 0.369 4.858 4.480 0.015 0.000 0.342 84 M C -0.539 175.868 176.300 0.178 0.000 1.058 84 M CA -0.210 55.193 55.300 0.172 0.000 0.991 84 M CB 1.735 34.587 32.600 0.421 0.000 1.474 84 M HN 0.245 nan 8.290 nan 0.000 0.419 85 I N 3.569 124.163 120.570 0.040 0.000 2.312 85 I HA 0.384 4.563 4.170 0.015 0.000 0.290 85 I C -1.071 175.009 176.117 -0.062 0.000 1.008 85 I CA -0.323 60.970 61.300 -0.012 0.000 1.226 85 I CB 0.747 38.711 38.000 -0.059 0.000 1.371 85 I HN 0.500 nan 8.210 nan 0.000 0.468 86 F N 4.734 124.618 119.950 -0.110 0.000 2.449 86 F HA 0.333 4.867 4.527 0.011 0.000 0.342 86 F C 1.113 176.898 175.800 -0.026 0.000 1.127 86 F CA -0.523 57.465 58.000 -0.019 0.000 0.975 86 F CB 1.559 40.636 39.000 0.128 0.000 1.146 86 F HN 0.461 nan 8.300 nan 0.000 0.444 87 E N 1.870 122.125 120.200 0.092 0.000 2.476 87 E HA 0.120 4.479 4.350 0.015 0.000 0.199 87 E C -0.186 176.496 176.600 0.136 0.000 1.021 87 E CA 0.288 56.762 56.400 0.124 0.000 0.907 87 E CB 0.619 30.415 29.700 0.159 0.000 0.974 87 E HN 0.500 nan 8.360 nan 0.000 0.489 88 K N 0.362 120.824 120.400 0.102 0.000 2.482 88 K HA 0.423 4.751 4.320 0.015 0.000 0.257 88 K C -0.611 176.095 176.600 0.178 0.000 0.969 88 K CA -0.848 55.478 56.287 0.066 0.000 0.842 88 K CB 2.260 34.688 32.500 -0.121 0.000 1.359 88 K HN -0.162 nan 8.250 nan 0.000 0.441 89 R N 0.619 121.192 120.500 0.122 0.000 2.756 89 R HA 0.141 4.490 4.340 0.015 0.000 0.264 89 R C -0.291 176.088 176.300 0.132 0.000 1.026 89 R CA 0.483 56.651 56.100 0.113 0.000 1.121 89 R CB 0.609 30.948 30.300 0.064 0.000 0.999 89 R HN 0.472 nan 8.270 nan 0.000 0.449 90 S N -0.052 115.698 115.700 0.083 0.000 2.563 90 S HA 0.234 4.713 4.470 0.015 0.000 0.279 90 S C -0.201 174.379 174.600 -0.033 0.000 1.155 90 S CA -0.735 57.513 58.200 0.081 0.000 0.928 90 S CB 1.860 65.210 63.200 0.250 0.000 1.107 90 S HN 0.600 nan 8.310 nan 0.000 0.462 91 T N 4.115 118.668 114.554 -0.001 0.000 3.156 91 T HA 0.184 4.543 4.350 0.015 0.000 0.236 91 T C 1.790 176.481 174.700 -0.016 0.000 0.978 91 T CA 0.217 62.297 62.100 -0.033 0.000 1.240 91 T CB -0.227 68.640 68.868 -0.001 0.000 0.951 91 T HN 0.547 nan 8.240 nan 0.000 0.420 92 R N 1.044 121.566 120.500 0.037 0.000 2.070 92 R HA -0.037 4.312 4.340 0.015 0.000 0.233 92 R C 2.649 178.985 176.300 0.060 0.000 1.137 92 R CA 1.920 58.048 56.100 0.046 0.000 0.945 92 R CB -0.704 29.640 30.300 0.073 0.000 0.845 92 R HN 0.264 nan 8.270 nan 0.000 0.430 93 T N 0.431 115.065 114.554 0.133 0.000 2.777 93 T HA -0.138 4.221 4.350 0.015 0.000 0.266 93 T C 1.708 176.523 174.700 0.192 0.000 1.040 93 T CA 1.473 63.696 62.100 0.206 0.000 1.141 93 T CB -0.184 68.881 68.868 0.329 0.000 0.868 93 T HN 0.143 nan 8.240 nan 0.000 0.444 94 R N 1.226 121.763 120.500 0.061 0.000 2.080 94 R HA 0.060 4.408 4.340 0.015 0.000 0.236 94 R C 2.250 178.452 176.300 -0.164 0.000 1.137 94 R CA 1.532 57.498 56.100 -0.224 0.000 0.943 94 R CB -1.044 28.945 30.300 -0.519 0.000 0.846 94 R HN 0.360 nan 8.270 nan 0.000 0.431 95 L N 0.354 121.499 121.223 -0.130 0.000 2.027 95 L HA -0.142 4.206 4.340 0.015 0.000 0.206 95 L C 2.489 179.307 176.870 -0.086 0.000 1.074 95 L CA 1.739 56.510 54.840 -0.115 0.000 0.745 95 L CB -0.496 41.507 42.059 -0.094 0.000 0.898 95 L HN 0.486 nan 8.230 nan 0.000 0.433 96 S N -1.767 113.896 115.700 -0.062 0.000 2.368 96 S HA -0.185 4.293 4.470 0.015 0.000 0.225 96 S C 1.866 176.434 174.600 -0.053 0.000 1.030 96 S CA 1.719 59.868 58.200 -0.085 0.000 0.999 96 S CB -0.785 62.375 63.200 -0.067 0.000 0.844 96 S HN 0.354 nan 8.310 nan 0.000 0.459 97 T N 1.879 116.439 114.554 0.011 0.000 2.770 97 T HA -0.017 4.341 4.350 0.015 0.000 0.263 97 T C 1.824 176.557 174.700 0.054 0.000 1.039 97 T CA 1.474 63.611 62.100 0.061 0.000 1.142 97 T CB -0.382 68.559 68.868 0.122 0.000 0.868 97 T HN 0.658 nan 8.240 nan 0.000 0.435 98 E N 0.679 120.878 120.200 -0.003 0.000 2.028 98 E HA -0.163 4.196 4.350 0.015 0.000 0.191 98 E C 2.433 179.031 176.600 -0.005 0.000 0.988 98 E CA 1.708 58.094 56.400 -0.023 0.000 0.799 98 E CB -0.078 29.561 29.700 -0.101 0.000 0.755 98 E HN 0.620 nan 8.360 nan 0.000 0.447 99 T N -2.401 112.127 114.554 -0.044 0.000 2.867 99 T HA -0.007 4.352 4.350 0.015 0.000 0.268 99 T C 1.937 176.605 174.700 -0.052 0.000 1.057 99 T CA 0.992 63.062 62.100 -0.049 0.000 1.136 99 T CB -0.492 68.325 68.868 -0.085 0.000 0.874 99 T HN 0.225 nan 8.240 nan 0.000 0.466 100 G N 0.068 108.827 108.800 -0.068 0.000 2.402 100 G HA2 -0.047 3.922 3.960 0.015 0.000 0.216 100 G HA3 -0.047 3.922 3.960 0.015 0.000 0.216 100 G C 1.245 176.142 174.900 -0.005 0.000 1.162 100 G CA 0.394 45.443 45.100 -0.086 0.000 0.777 100 G HN 0.468 nan 8.290 nan 0.000 0.539 101 F N 2.131 122.044 119.950 -0.062 0.000 2.146 101 F HA 0.112 4.649 4.527 0.017 0.000 0.298 101 F C 2.822 178.605 175.800 -0.029 0.000 1.096 101 F CA 1.298 59.275 58.000 -0.039 0.000 1.275 101 F CB -0.019 38.962 39.000 -0.032 0.000 1.008 101 F HN 0.219 nan 8.300 nan 0.000 0.480 102 A N -0.317 122.584 122.820 0.135 0.000 1.969 102 A HA -0.131 4.198 4.320 0.015 0.000 0.218 102 A C 1.997 179.608 177.584 0.046 0.000 1.169 102 A CA 1.344 53.432 52.037 0.086 0.000 0.635 102 A CB -1.070 17.977 19.000 0.078 0.000 0.810 102 A HN 0.416 nan 8.150 nan 0.000 0.445 103 L N -0.408 120.825 121.223 0.018 0.000 2.191 103 L HA -0.007 4.342 4.340 0.015 0.000 0.212 103 L C 1.633 178.485 176.870 -0.029 0.000 1.103 103 L CA 1.520 56.386 54.840 0.043 0.000 0.769 103 L CB -0.376 41.685 42.059 0.004 0.000 0.908 103 L HN 0.390 nan 8.230 nan 0.000 0.438 104 L N -0.927 120.206 121.223 -0.150 0.000 2.629 104 L HA 0.316 4.665 4.340 0.015 0.000 0.230 104 L C 1.439 178.146 176.870 -0.272 0.000 1.151 104 L CA 0.485 55.157 54.840 -0.279 0.000 0.924 104 L CB -0.549 41.314 42.059 -0.327 0.000 1.137 104 L HN 0.456 nan 8.230 nan 0.000 0.457 105 G N -0.382 108.347 108.800 -0.117 0.000 2.175 105 G HA2 -0.214 3.755 3.960 0.015 0.000 0.244 105 G HA3 -0.214 3.755 3.960 0.015 0.000 0.244 105 G C 0.494 175.382 174.900 -0.020 0.000 0.982 105 G CA -0.213 44.880 45.100 -0.011 0.000 0.641 105 G HN 0.515 nan 8.290 nan 0.000 0.527 106 G N -1.094 107.628 108.800 -0.131 0.000 2.502 106 G HA2 0.571 4.540 3.960 0.015 0.000 0.305 106 G HA3 0.571 4.540 3.960 0.015 0.000 0.305 106 G C -0.706 174.416 174.900 0.371 0.000 1.190 106 G CA -0.232 44.882 45.100 0.022 0.000 0.933 106 G HN 0.718 nan 8.290 nan 0.000 0.503 107 H N 0.903 120.231 119.070 0.429 0.000 2.541 107 H HA 0.508 5.072 4.556 0.014 0.000 0.316 107 H C -2.287 173.158 175.328 0.195 0.000 1.043 107 H CA -1.783 54.430 56.048 0.275 0.000 1.232 107 H CB 2.085 31.939 29.762 0.153 0.000 1.406 107 H HN 0.232 nan 8.280 nan 0.000 0.469 108 P HA 0.136 nan 4.420 nan 0.000 0.292 108 P C -0.875 176.169 177.300 -0.427 0.000 1.287 108 P CA -0.491 62.363 63.100 -0.410 0.000 0.800 108 P CB 1.035 32.606 31.700 -0.214 0.000 0.945 109 C N 6.234 125.441 119.300 -0.155 0.000 2.293 109 C HA 0.537 5.005 4.460 0.015 0.000 0.323 109 C C -0.510 174.528 174.990 0.080 0.000 1.240 109 C CA -0.961 58.070 59.018 0.022 0.000 1.497 109 C CB -1.370 26.431 27.740 0.102 0.000 2.171 109 C HN 0.565 nan 8.230 nan 0.000 0.465 110 F N 7.410 127.336 119.950 -0.040 0.000 2.413 110 F HA 0.636 5.167 4.527 0.006 0.000 0.359 110 F C -0.613 175.190 175.800 0.005 0.000 1.122 110 F CA -0.679 57.303 58.000 -0.030 0.000 1.160 110 F CB 0.448 39.390 39.000 -0.097 0.000 1.146 110 F HN 0.510 nan 8.300 nan 0.000 0.514 111 L N 6.627 127.551 121.223 -0.499 0.000 2.319 111 L HA 0.461 4.810 4.340 0.015 0.000 0.281 111 L C 0.079 176.626 176.870 -0.539 0.000 1.005 111 L CA -0.698 53.901 54.840 -0.402 0.000 0.828 111 L CB 1.801 43.760 42.059 -0.166 0.000 1.227 111 L HN 0.656 nan 8.230 nan 0.000 0.415 112 T N -2.414 111.853 114.554 -0.477 0.000 2.952 112 T HA 0.264 4.623 4.350 0.015 0.000 0.286 112 T C 1.058 175.672 174.700 -0.142 0.000 1.024 112 T CA -0.541 61.379 62.100 -0.299 0.000 1.029 112 T CB 1.685 70.417 68.868 -0.226 0.000 1.094 112 T HN 0.479 nan 8.240 nan 0.000 0.515 113 T N 1.319 115.832 114.554 -0.069 0.000 2.737 113 T HA -0.160 4.199 4.350 0.015 0.000 0.269 113 T C 1.899 176.575 174.700 -0.039 0.000 1.040 113 T CA 1.870 63.951 62.100 -0.032 0.000 1.142 113 T CB -0.407 68.467 68.868 0.010 0.000 0.861 113 T HN 0.673 nan 8.240 nan 0.000 0.456 114 Q N 0.846 120.623 119.800 -0.038 0.000 2.224 114 Q HA -0.038 4.311 4.340 0.015 0.000 0.203 114 Q C 1.797 177.762 176.000 -0.059 0.000 0.970 114 Q CA 1.109 56.892 55.803 -0.033 0.000 0.865 114 Q CB 0.000 28.729 28.738 -0.015 0.000 0.922 114 Q HN 0.498 nan 8.270 nan 0.000 0.445 115 D N -0.477 119.871 120.400 -0.087 0.000 2.422 115 D HA 0.133 4.782 4.640 0.015 0.000 0.218 115 D C 0.849 177.051 176.300 -0.164 0.000 1.047 115 D CA 0.131 54.066 54.000 -0.109 0.000 0.885 115 D CB 0.580 41.322 40.800 -0.097 0.000 1.035 115 D HN 0.327 nan 8.370 nan 0.000 0.502 116 I N -1.769 118.708 120.570 -0.156 0.000 2.918 116 I HA 0.273 4.452 4.170 0.015 0.000 0.316 116 I C 1.181 177.190 176.117 -0.181 0.000 1.001 116 I CA -0.596 60.594 61.300 -0.183 0.000 1.142 116 I CB 1.247 39.190 38.000 -0.095 0.000 1.356 116 I HN -0.226 nan 8.210 nan 0.000 0.524 117 H N 1.921 120.982 119.070 -0.015 0.000 2.529 117 H HA 0.273 4.839 4.556 0.018 0.000 0.277 117 H C 0.777 176.098 175.328 -0.011 0.000 0.999 117 H CA 0.125 56.166 56.048 -0.011 0.000 1.256 117 H CB 0.194 29.951 29.762 -0.008 0.000 1.402 117 H HN 0.454 nan 8.280 nan 0.000 0.566 118 L N 0.832 122.105 121.223 0.083 0.000 2.640 118 L HA -0.130 4.219 4.340 0.015 0.000 0.280 118 L C 1.459 178.350 176.870 0.035 0.000 1.229 118 L CA 1.226 56.095 54.840 0.047 0.000 0.919 118 L CB 0.245 42.316 42.059 0.020 0.000 1.168 118 L HN 0.576 nan 8.230 nan 0.000 0.496 119 G N 2.547 111.364 108.800 0.029 0.000 2.900 119 G HA2 -0.352 3.617 3.960 0.015 0.000 0.223 119 G HA3 -0.352 3.617 3.960 0.015 0.000 0.223 119 G C 0.713 175.625 174.900 0.020 0.000 1.293 119 G CA 0.317 45.427 45.100 0.017 0.000 0.792 119 G HN 0.461 nan 8.290 nan 0.000 0.527 120 V N 1.048 120.982 119.914 0.033 0.000 2.221 120 V HA -0.039 4.089 4.120 0.015 0.000 0.242 120 V C 2.032 178.153 176.094 0.045 0.000 1.041 120 V CA 2.837 65.161 62.300 0.039 0.000 0.995 120 V CB -0.705 31.149 31.823 0.051 0.000 0.635 120 V HN 0.600 nan 8.190 nan 0.000 0.448 121 N N -0.989 117.755 118.700 0.074 0.000 2.184 121 N HA 0.224 4.973 4.740 0.015 0.000 0.206 121 N C 0.125 175.621 175.510 -0.023 0.000 1.151 121 N CA -0.025 53.037 53.050 0.020 0.000 0.878 121 N CB 0.967 39.454 38.487 -0.000 0.000 1.014 121 N HN 0.551 nan 8.380 nan 0.000 0.512 122 E N 0.722 120.934 120.200 0.019 0.000 2.366 122 E HA 0.239 4.597 4.350 0.015 0.000 0.278 122 E C -1.008 175.601 176.600 0.014 0.000 0.923 122 E CA -0.685 55.718 56.400 0.005 0.000 0.761 122 E CB 1.441 31.154 29.700 0.021 0.000 1.231 122 E HN 0.108 nan 8.360 nan 0.000 0.443 123 S N 2.610 118.312 115.700 0.004 0.000 2.603 123 S HA 0.117 4.595 4.470 0.015 0.000 0.268 123 S C 1.010 175.616 174.600 0.010 0.000 1.317 123 S CA -0.617 57.586 58.200 0.005 0.000 1.012 123 S CB 1.167 64.367 63.200 -0.000 0.000 0.926 123 S HN 0.603 nan 8.310 nan 0.000 0.539 124 L N 2.255 123.483 121.223 0.009 0.000 2.083 124 L HA 0.005 4.354 4.340 0.015 0.000 0.209 124 L C 2.540 179.415 176.870 0.009 0.000 1.083 124 L CA 2.166 57.012 54.840 0.010 0.000 0.752 124 L CB -1.596 40.469 42.059 0.009 0.000 0.899 124 L HN 0.992 nan 8.230 nan 0.000 0.433 125 T N -0.438 114.120 114.554 0.007 0.000 2.684 125 T HA -0.188 4.171 4.350 0.015 0.000 0.267 125 T C 1.474 176.178 174.700 0.006 0.000 1.036 125 T CA 1.756 63.860 62.100 0.006 0.000 1.148 125 T CB -0.326 68.544 68.868 0.004 0.000 0.863 125 T HN 0.378 nan 8.240 nan 0.000 0.436 126 D N 0.650 121.053 120.400 0.005 0.000 2.117 126 D HA -0.041 4.607 4.640 0.015 0.000 0.198 126 D C 2.390 178.697 176.300 0.011 0.000 0.982 126 D CA 1.127 55.130 54.000 0.005 0.000 0.828 126 D CB -0.706 40.094 40.800 -0.001 0.000 0.967 126 D HN 0.322 nan 8.370 nan 0.000 0.464 127 T N 0.695 115.257 114.554 0.015 0.000 2.720 127 T HA -0.140 4.219 4.350 0.015 0.000 0.268 127 T C 2.001 176.709 174.700 0.014 0.000 1.037 127 T CA 1.493 63.605 62.100 0.019 0.000 1.144 127 T CB -0.284 68.596 68.868 0.021 0.000 0.864 127 T HN 0.196 nan 8.240 nan 0.000 0.444 128 A N 1.698 124.524 122.820 0.011 0.000 1.933 128 A HA -0.102 4.227 4.320 0.015 0.000 0.218 128 A C 2.401 179.992 177.584 0.011 0.000 1.175 128 A CA 1.267 53.309 52.037 0.010 0.000 0.628 128 A CB -0.436 18.569 19.000 0.009 0.000 0.814 128 A HN 0.393 nan 8.150 nan 0.000 0.444 129 R N -0.811 119.696 120.500 0.011 0.000 2.090 129 R HA -0.033 4.316 4.340 0.015 0.000 0.228 129 R C 2.008 178.317 176.300 0.014 0.000 1.110 129 R CA 1.293 57.400 56.100 0.012 0.000 0.973 129 R CB -0.424 29.881 30.300 0.009 0.000 0.869 129 R HN 0.404 nan 8.270 nan 0.000 0.440 130 V N 1.508 121.431 119.914 0.015 0.000 2.358 130 V HA -0.204 3.925 4.120 0.015 0.000 0.246 130 V C 2.298 178.404 176.094 0.019 0.000 1.047 130 V CA 1.493 63.804 62.300 0.018 0.000 1.035 130 V CB -0.356 31.480 31.823 0.022 0.000 0.658 130 V HN 0.267 nan 8.190 nan 0.000 0.452 131 L N -0.193 121.040 121.223 0.016 0.000 2.079 131 L HA -0.179 4.170 4.340 0.015 0.000 0.210 131 L C 2.624 179.504 176.870 0.018 0.000 1.081 131 L CA 1.630 56.478 54.840 0.014 0.000 0.752 131 L CB -0.556 41.508 42.059 0.008 0.000 0.896 131 L HN 0.303 nan 8.230 nan 0.000 0.433 132 S N -0.525 115.186 115.700 0.018 0.000 2.383 132 S HA -0.168 4.311 4.470 0.015 0.000 0.229 132 S C 2.073 176.687 174.600 0.024 0.000 1.030 132 S CA 1.602 59.815 58.200 0.021 0.000 1.002 132 S CB -0.194 63.018 63.200 0.019 0.000 0.829 132 S HN 0.646 nan 8.310 nan 0.000 0.467 133 S N 0.061 115.774 115.700 0.023 0.000 2.501 133 S HA 0.245 4.724 4.470 0.015 0.000 0.220 133 S C 1.498 176.114 174.600 0.027 0.000 0.997 133 S CA 0.147 58.361 58.200 0.024 0.000 0.919 133 S CB -0.163 63.049 63.200 0.020 0.000 0.778 133 S HN 0.385 nan 8.310 nan 0.000 0.523 134 M N 0.740 120.357 119.600 0.028 0.000 2.421 134 M HA 0.455 4.944 4.480 0.015 0.000 0.258 134 M C 0.678 177.002 176.300 0.040 0.000 1.122 134 M CA 0.213 55.532 55.300 0.032 0.000 1.078 134 M CB 0.781 33.399 32.600 0.029 0.000 1.380 134 M HN 0.455 nan 8.290 nan 0.000 0.499 135 A N -0.408 122.435 122.820 0.037 0.000 2.435 135 A HA 0.432 4.761 4.320 0.015 0.000 0.296 135 A C -0.315 177.300 177.584 0.051 0.000 1.147 135 A CA -0.675 51.387 52.037 0.042 0.000 0.775 135 A CB 1.018 20.026 19.000 0.013 0.000 1.340 135 A HN 0.179 nan 8.150 nan 0.000 0.427 136 D N -0.253 120.192 120.400 0.074 0.000 2.346 136 D HA 0.380 5.029 4.640 0.015 0.000 0.206 136 D C 0.539 176.888 176.300 0.082 0.000 1.001 136 D CA 1.492 55.548 54.000 0.094 0.000 0.871 136 D CB 0.750 41.641 40.800 0.151 0.000 0.943 136 D HN 0.733 nan 8.370 nan 0.000 0.518 137 A N 0.042 122.889 122.820 0.046 0.000 2.586 137 A HA 0.551 4.880 4.320 0.015 0.000 0.290 137 A C -1.581 175.987 177.584 -0.027 0.000 1.086 137 A CA -0.523 51.530 52.037 0.028 0.000 0.665 137 A CB 1.600 20.638 19.000 0.064 0.000 1.279 137 A HN -0.100 nan 8.150 nan 0.000 0.423 138 V N 0.662 120.564 119.914 -0.019 0.000 2.638 138 V HA 0.607 4.736 4.120 0.015 0.000 0.306 138 V C -0.830 175.241 176.094 -0.038 0.000 1.052 138 V CA -0.382 61.896 62.300 -0.037 0.000 0.885 138 V CB 1.587 33.396 31.823 -0.022 0.000 0.999 138 V HN 0.874 nan 8.190 nan 0.000 0.424 139 L N 4.458 125.649 121.223 -0.054 0.000 2.313 139 L HA 0.932 5.281 4.340 0.015 0.000 0.283 139 L C -0.045 176.736 176.870 -0.148 0.000 1.013 139 L CA -0.124 54.675 54.840 -0.068 0.000 0.816 139 L CB 1.337 43.379 42.059 -0.028 0.000 1.236 139 L HN 0.784 nan 8.230 nan 0.000 0.419 140 A N 5.640 128.348 122.820 -0.187 0.000 2.335 140 A HA 0.605 4.934 4.320 0.015 0.000 0.304 140 A C -0.853 176.528 177.584 -0.338 0.000 1.118 140 A CA -0.709 51.175 52.037 -0.256 0.000 0.757 140 A CB 1.042 19.964 19.000 -0.130 0.000 1.188 140 A HN 0.787 nan 8.150 nan 0.000 0.460 141 R N 2.310 122.474 120.500 -0.560 0.000 2.229 141 R HA 0.616 4.965 4.340 0.015 0.000 0.332 141 R C -0.554 175.577 176.300 -0.282 0.000 0.989 141 R CA -0.220 55.592 56.100 -0.480 0.000 0.842 141 R CB 0.757 30.644 30.300 -0.688 0.000 1.119 141 R HN 0.814 nan 8.270 nan 0.000 0.456 142 V N 1.494 121.284 119.914 -0.206 0.000 3.156 142 V HA 0.473 4.602 4.120 0.015 0.000 0.311 142 V C -0.255 175.732 176.094 -0.177 0.000 1.208 142 V CA -0.733 61.501 62.300 -0.109 0.000 1.063 142 V CB 1.330 33.136 31.823 -0.027 0.000 1.098 142 V HN 0.751 nan 8.190 nan 0.000 0.452 143 Y N 0.158 120.438 120.300 -0.034 0.000 2.217 143 Y HA 0.365 4.920 4.550 0.008 0.000 0.286 143 Y C 1.446 177.332 175.900 -0.023 0.000 1.117 143 Y CA 0.818 58.903 58.100 -0.024 0.000 1.113 143 Y CB 0.125 38.576 38.460 -0.014 0.000 1.053 143 Y HN 0.457 nan 8.280 nan 0.000 0.501 144 K N 1.800 122.299 120.400 0.165 0.000 2.312 144 K HA 0.006 4.335 4.320 0.015 0.000 0.287 144 K C 0.667 177.297 176.600 0.050 0.000 1.062 144 K CA -0.114 56.222 56.287 0.083 0.000 0.934 144 K CB 1.337 33.876 32.500 0.065 0.000 1.027 144 K HN 0.137 nan 8.250 nan 0.000 0.478 145 Q N 2.256 122.078 119.800 0.037 0.000 2.181 145 Q HA -0.186 4.162 4.340 0.015 0.000 0.205 145 Q C 1.649 177.681 176.000 0.055 0.000 0.980 145 Q CA 2.268 58.103 55.803 0.054 0.000 0.862 145 Q CB -0.012 28.763 28.738 0.062 0.000 0.905 145 Q HN 0.740 nan 8.270 nan 0.000 0.429 146 S N -0.575 115.149 115.700 0.040 0.000 2.419 146 S HA -0.155 4.324 4.470 0.015 0.000 0.233 146 S C 1.336 175.954 174.600 0.030 0.000 1.016 146 S CA 1.199 59.419 58.200 0.034 0.000 0.974 146 S CB -0.338 62.876 63.200 0.024 0.000 0.786 146 S HN 0.367 nan 8.310 nan 0.000 0.492 147 D N 1.917 122.335 120.400 0.031 0.000 2.144 147 D HA 0.041 4.690 4.640 0.015 0.000 0.200 147 D C 1.884 178.197 176.300 0.021 0.000 0.978 147 D CA 0.842 54.858 54.000 0.025 0.000 0.833 147 D CB -0.380 40.437 40.800 0.029 0.000 0.961 147 D HN 0.398 nan 8.370 nan 0.000 0.470 148 L N 0.732 121.972 121.223 0.027 0.000 2.093 148 L HA -0.132 4.216 4.340 0.015 0.000 0.208 148 L C 1.872 178.762 176.870 0.034 0.000 1.085 148 L CA 0.890 55.747 54.840 0.027 0.000 0.755 148 L CB -0.230 41.853 42.059 0.041 0.000 0.904 148 L HN -0.058 nan 8.230 nan 0.000 0.435 149 D N -0.544 119.880 120.400 0.039 0.000 2.117 149 D HA -0.140 4.509 4.640 0.015 0.000 0.198 149 D C 2.146 178.461 176.300 0.024 0.000 0.982 149 D CA 1.664 55.684 54.000 0.034 0.000 0.828 149 D CB -0.205 40.617 40.800 0.036 0.000 0.967 149 D HN 0.252 nan 8.370 nan 0.000 0.464 150 T N 1.628 116.194 114.554 0.020 0.000 2.708 150 T HA -0.137 4.222 4.350 0.015 0.000 0.266 150 T C 1.943 176.651 174.700 0.014 0.000 1.037 150 T CA 0.434 62.543 62.100 0.015 0.000 1.146 150 T CB -0.319 68.557 68.868 0.013 0.000 0.865 150 T HN -0.011 nan 8.240 nan 0.000 0.435 151 L N 1.314 122.545 121.223 0.014 0.000 2.012 151 L HA -0.007 4.342 4.340 0.015 0.000 0.210 151 L C 2.685 179.564 176.870 0.015 0.000 1.073 151 L CA 1.854 56.701 54.840 0.012 0.000 0.748 151 L CB -1.227 40.837 42.059 0.008 0.000 0.891 151 L HN 0.265 nan 8.230 nan 0.000 0.431 152 A N -1.155 121.676 122.820 0.019 0.000 1.930 152 A HA -0.240 4.089 4.320 0.015 0.000 0.217 152 A C 2.451 180.045 177.584 0.017 0.000 1.175 152 A CA 1.855 53.905 52.037 0.022 0.000 0.627 152 A CB -0.502 18.515 19.000 0.028 0.000 0.815 152 A HN 0.446 nan 8.150 nan 0.000 0.443 153 K N -0.578 119.831 120.400 0.015 0.000 2.062 153 K HA -0.127 4.201 4.320 0.015 0.000 0.205 153 K C 1.557 178.163 176.600 0.010 0.000 1.051 153 K CA 1.397 57.690 56.287 0.011 0.000 0.941 153 K CB -0.089 32.417 32.500 0.009 0.000 0.719 153 K HN 0.337 nan 8.250 nan 0.000 0.440 154 E N 0.339 120.545 120.200 0.010 0.000 2.285 154 E HA 0.017 4.376 4.350 0.015 0.000 0.194 154 E C 0.283 176.890 176.600 0.011 0.000 0.997 154 E CA 0.347 56.753 56.400 0.009 0.000 0.845 154 E CB 0.214 29.920 29.700 0.009 0.000 0.782 154 E HN 0.320 nan 8.360 nan 0.000 0.491 155 A N 1.130 123.958 122.820 0.013 0.000 2.303 155 A HA 0.313 4.642 4.320 0.015 0.000 0.317 155 A C 0.896 178.491 177.584 0.017 0.000 1.149 155 A CA -0.158 51.888 52.037 0.015 0.000 0.822 155 A CB 0.727 19.736 19.000 0.016 0.000 1.131 155 A HN 0.075 nan 8.150 nan 0.000 0.493 156 S N 0.763 116.475 115.700 0.019 0.000 2.597 156 S HA 0.327 4.806 4.470 0.015 0.000 0.224 156 S C 0.324 174.940 174.600 0.026 0.000 0.955 156 S CA 0.029 58.241 58.200 0.020 0.000 0.933 156 S CB -1.217 61.994 63.200 0.018 0.000 0.788 156 S HN 0.770 nan 8.310 nan 0.000 0.488 157 I N -2.576 118.012 120.570 0.029 0.000 2.797 157 I HA 0.683 4.862 4.170 0.015 0.000 0.307 157 I C -3.189 172.953 176.117 0.041 0.000 1.033 157 I CA -3.343 57.979 61.300 0.037 0.000 1.071 157 I CB 0.979 39.001 38.000 0.037 0.000 1.255 157 I HN -0.276 nan 8.210 nan 0.000 0.445 158 P HA 0.137 nan 4.420 nan 0.000 0.264 158 P C -0.937 176.391 177.300 0.048 0.000 1.193 158 P CA 0.215 63.351 63.100 0.060 0.000 0.763 158 P CB 0.234 31.982 31.700 0.079 0.000 0.810 159 I N 5.141 125.739 120.570 0.047 0.000 2.362 159 I HA 0.319 4.498 4.170 0.015 0.000 0.289 159 I C 0.209 176.352 176.117 0.043 0.000 0.994 159 I CA -0.735 60.585 61.300 0.033 0.000 1.158 159 I CB 0.912 38.928 38.000 0.027 0.000 1.315 159 I HN 0.206 nan 8.210 nan 0.000 0.451 160 I N 5.893 126.478 120.570 0.025 0.000 2.404 160 I HA 0.283 4.462 4.170 0.015 0.000 0.293 160 I C 0.500 176.617 176.117 0.001 0.000 0.992 160 I CA -0.468 60.847 61.300 0.026 0.000 1.149 160 I CB 1.062 39.078 38.000 0.026 0.000 1.315 160 I HN 0.402 nan 8.210 nan 0.000 0.446 161 N N 4.057 122.768 118.700 0.019 0.000 2.452 161 N HA 0.151 4.899 4.740 0.015 0.000 0.266 161 N C 0.825 176.333 175.510 -0.004 0.000 1.175 161 N CA 0.184 53.241 53.050 0.011 0.000 0.945 161 N CB 1.370 39.895 38.487 0.063 0.000 1.063 161 N HN 0.812 nan 8.380 nan 0.000 0.472 162 G N 2.798 111.539 108.800 -0.099 0.000 3.337 162 G HA2 0.353 4.322 3.960 0.015 0.000 0.246 162 G HA3 0.353 4.322 3.960 0.015 0.000 0.246 162 G C 0.120 174.892 174.900 -0.213 0.000 1.131 162 G CA -0.098 44.920 45.100 -0.137 0.000 0.773 162 G HN 0.701 nan 8.290 nan 0.000 0.544 163 L N -0.062 121.023 121.223 -0.230 0.000 5.553 163 L HA 0.082 4.431 4.340 0.015 0.000 0.247 163 L C -0.656 176.079 176.870 -0.226 0.000 1.141 163 L CA 0.126 54.721 54.840 -0.409 0.000 0.691 163 L CB -0.627 40.985 42.059 -0.745 0.000 1.340 163 L HN 0.364 nan 8.230 nan 0.000 0.163 164 S N 1.549 117.173 115.700 -0.127 0.000 2.740 164 S HA 0.641 5.120 4.470 0.015 0.000 0.300 164 S C 0.175 174.721 174.600 -0.091 0.000 1.147 164 S CA -0.222 57.923 58.200 -0.091 0.000 0.871 164 S CB 1.805 65.002 63.200 -0.005 0.000 1.173 164 S HN 0.682 nan 8.310 nan 0.000 0.510 165 D N -0.009 120.351 120.400 -0.066 0.000 2.264 165 D HA -0.004 4.644 4.640 0.015 0.000 0.208 165 D C 1.465 177.736 176.300 -0.048 0.000 0.966 165 D CA 0.746 54.721 54.000 -0.042 0.000 0.864 165 D CB -0.199 40.612 40.800 0.018 0.000 0.933 165 D HN 0.344 nan 8.370 nan 0.000 0.499 166 L N -1.411 119.758 121.223 -0.091 0.000 2.221 166 L HA 0.149 4.498 4.340 0.015 0.000 0.202 166 L C -0.221 176.479 176.870 -0.284 0.000 1.074 166 L CA 1.013 55.711 54.840 -0.237 0.000 0.795 166 L CB 0.174 41.958 42.059 -0.459 0.000 0.960 166 L HN -0.118 nan 8.230 nan 0.000 0.458 167 Y N -2.322 118.040 120.300 0.103 0.000 2.588 167 Y HA 0.471 5.029 4.550 0.014 0.000 0.343 167 Y C -0.691 175.273 175.900 0.107 0.000 1.065 167 Y CA -1.006 57.158 58.100 0.108 0.000 1.038 167 Y CB 1.256 39.773 38.460 0.095 0.000 1.297 167 Y HN -0.146 nan 8.280 nan 0.000 0.467 168 H N 3.613 122.783 119.070 0.166 0.000 2.439 168 H HA 0.284 4.850 4.556 0.016 0.000 0.228 168 H C -2.347 172.987 175.328 0.010 0.000 1.423 168 H CA -3.338 52.745 56.048 0.059 0.000 1.386 168 H CB 0.941 30.718 29.762 0.023 0.000 1.641 168 H HN 0.306 nan 8.280 nan 0.000 0.508 169 P HA -0.165 nan 4.420 nan 0.000 0.216 169 P C 1.602 178.807 177.300 -0.157 0.000 1.150 169 P CA 1.314 64.376 63.100 -0.064 0.000 0.837 169 P CB 0.387 32.046 31.700 -0.068 0.000 0.786 170 I N -2.689 117.808 120.570 -0.121 0.000 2.676 170 I HA -0.138 4.041 4.170 0.015 0.000 0.259 170 I C 2.571 178.531 176.117 -0.262 0.000 1.194 170 I CA 1.212 62.421 61.300 -0.152 0.000 1.473 170 I CB -0.982 36.990 38.000 -0.047 0.000 1.096 170 I HN -0.119 nan 8.210 nan 0.000 0.443 171 Q N 2.021 121.517 119.800 -0.505 0.000 2.050 171 Q HA -0.163 4.186 4.340 0.015 0.000 0.202 171 Q C 1.971 177.775 176.000 -0.326 0.000 0.980 171 Q CA 2.128 57.635 55.803 -0.492 0.000 0.840 171 Q CB -0.349 27.949 28.738 -0.733 0.000 0.898 171 Q HN 0.557 nan 8.270 nan 0.000 0.424 172 I N 0.142 120.495 120.570 -0.362 0.000 2.361 172 I HA -0.223 3.956 4.170 0.015 0.000 0.251 172 I C 1.930 177.691 176.117 -0.593 0.000 1.133 172 I CA 0.900 61.888 61.300 -0.519 0.000 1.413 172 I CB -0.440 37.220 38.000 -0.566 0.000 1.073 172 I HN 0.254 nan 8.210 nan 0.000 0.424 173 L N -0.197 120.805 121.223 -0.369 0.000 2.012 173 L HA -0.254 4.095 4.340 0.015 0.000 0.210 173 L C 2.683 179.478 176.870 -0.125 0.000 1.073 173 L CA 1.603 56.305 54.840 -0.230 0.000 0.748 173 L CB -0.983 40.992 42.059 -0.140 0.000 0.891 173 L HN 0.255 nan 8.230 nan 0.000 0.431 174 A N -0.119 122.637 122.820 -0.106 0.000 1.902 174 A HA -0.218 4.111 4.320 0.015 0.000 0.217 174 A C 1.898 179.474 177.584 -0.013 0.000 1.181 174 A CA 1.937 53.958 52.037 -0.028 0.000 0.623 174 A CB -0.504 18.474 19.000 -0.036 0.000 0.818 174 A HN 0.380 nan 8.150 nan 0.000 0.443 175 D N -0.980 119.376 120.400 -0.072 0.000 2.097 175 D HA -0.152 4.497 4.640 0.015 0.000 0.195 175 D C 1.748 178.145 176.300 0.162 0.000 0.989 175 D CA 1.427 55.432 54.000 0.009 0.000 0.827 175 D CB -0.511 40.273 40.800 -0.026 0.000 0.966 175 D HN 0.748 nan 8.370 nan 0.000 0.456 176 Y N -0.035 120.199 120.300 -0.111 0.000 2.314 176 Y HA -0.070 4.489 4.550 0.016 0.000 0.293 176 Y C 2.336 178.211 175.900 -0.043 0.000 1.129 176 Y CA -0.426 57.575 58.100 -0.166 0.000 1.201 176 Y CB 0.069 38.262 38.460 -0.446 0.000 0.999 176 Y HN -0.045 nan 8.280 nan 0.000 0.541 177 L N 0.153 121.475 121.223 0.165 0.000 2.056 177 L HA -0.165 4.184 4.340 0.015 0.000 0.207 177 L C 2.173 179.130 176.870 0.144 0.000 1.078 177 L CA 1.957 56.902 54.840 0.175 0.000 0.749 177 L CB -0.917 41.237 42.059 0.158 0.000 0.901 177 L HN 0.010 nan 8.230 nan 0.000 0.433 178 T N -0.086 114.541 114.554 0.121 0.000 2.746 178 T HA -0.170 4.188 4.350 0.015 0.000 0.267 178 T C 1.930 176.701 174.700 0.119 0.000 1.039 178 T CA 1.919 64.079 62.100 0.100 0.000 1.142 178 T CB -0.334 68.572 68.868 0.064 0.000 0.866 178 T HN 0.302 nan 8.240 nan 0.000 0.444 179 L N 0.766 122.083 121.223 0.156 0.000 2.109 179 L HA -0.048 4.301 4.340 0.015 0.000 0.207 179 L C 3.004 180.035 176.870 0.269 0.000 1.086 179 L CA 0.924 55.913 54.840 0.247 0.000 0.760 179 L CB -0.525 41.668 42.059 0.224 0.000 0.910 179 L HN 0.182 nan 8.230 nan 0.000 0.437 180 Q N 0.868 120.780 119.800 0.186 0.000 2.084 180 Q HA -0.229 4.120 4.340 0.015 0.000 0.202 180 Q C 1.900 177.952 176.000 0.088 0.000 0.978 180 Q CA 1.745 57.637 55.803 0.148 0.000 0.844 180 Q CB 0.044 28.883 28.738 0.167 0.000 0.898 180 Q HN 0.570 nan 8.270 nan 0.000 0.426 181 E N -1.047 119.200 120.200 0.079 0.000 2.110 181 E HA -0.209 4.150 4.350 0.015 0.000 0.193 181 E C 1.981 178.579 176.600 -0.003 0.000 0.988 181 E CA 1.169 57.584 56.400 0.026 0.000 0.804 181 E CB -0.190 29.532 29.700 0.037 0.000 0.745 181 E HN 0.472 nan 8.360 nan 0.000 0.458 182 H N -0.703 118.318 119.070 -0.082 0.000 2.307 182 H HA -0.098 4.467 4.556 0.015 0.000 0.303 182 H C 1.226 176.383 175.328 -0.285 0.000 1.073 182 H CA 1.675 57.579 56.048 -0.239 0.000 1.338 182 H CB 0.043 29.561 29.762 -0.407 0.000 1.389 182 H HN 0.155 nan 8.280 nan 0.000 0.503 183 Y N -0.768 119.552 120.300 0.033 0.000 2.500 183 Y HA 0.150 4.709 4.550 0.014 0.000 0.270 183 Y C 1.263 177.129 175.900 -0.057 0.000 1.134 183 Y CA 0.462 58.553 58.100 -0.014 0.000 1.293 183 Y CB 0.632 39.130 38.460 0.064 0.000 1.063 183 Y HN 0.117 nan 8.280 nan 0.000 0.534 184 S N -0.233 115.502 115.700 0.059 0.000 3.084 184 S HA -0.199 4.279 4.470 0.015 0.000 0.277 184 S C 0.156 174.740 174.600 -0.026 0.000 1.295 184 S CA 0.764 58.953 58.200 -0.019 0.000 1.170 184 S CB -1.800 61.371 63.200 -0.049 0.000 1.412 184 S HN 0.572 nan 8.310 nan 0.000 0.669 185 S N -1.337 114.386 115.700 0.039 0.000 2.643 185 S HA 0.755 5.234 4.470 0.015 0.000 0.266 185 S C 0.009 174.657 174.600 0.080 0.000 1.130 185 S CA -0.764 57.453 58.200 0.029 0.000 0.817 185 S CB 0.931 64.137 63.200 0.010 0.000 1.107 185 S HN 0.111 nan 8.310 nan 0.000 0.471 186 L N -0.082 121.201 121.223 0.100 0.000 2.694 186 L HA 0.457 4.806 4.340 0.015 0.000 0.228 186 L C 0.991 177.850 176.870 -0.019 0.000 1.048 186 L CA -0.217 54.642 54.840 0.031 0.000 0.887 186 L CB -0.111 41.988 42.059 0.067 0.000 1.265 186 L HN 0.733 nan 8.230 nan 0.000 0.492 187 K N 1.211 121.633 120.400 0.037 0.000 2.504 187 K HA 0.079 4.408 4.320 0.015 0.000 0.278 187 K C 1.059 177.628 176.600 -0.051 0.000 1.025 187 K CA 1.168 57.451 56.287 -0.007 0.000 1.093 187 K CB 0.225 32.738 32.500 0.022 0.000 0.873 187 K HN 0.316 nan 8.250 nan 0.000 0.483 188 G N 3.180 111.915 108.800 -0.108 0.000 2.199 188 G HA2 -0.274 3.695 3.960 0.015 0.000 0.254 188 G HA3 -0.274 3.695 3.960 0.015 0.000 0.254 188 G C 0.163 175.039 174.900 -0.039 0.000 0.982 188 G CA 0.111 45.177 45.100 -0.056 0.000 0.632 188 G HN 0.538 nan 8.290 nan 0.000 0.529 189 L N 1.498 122.647 121.223 -0.124 0.000 2.461 189 L HA 0.403 4.752 4.340 0.015 0.000 0.272 189 L C 0.631 177.477 176.870 -0.039 0.000 1.197 189 L CA 0.411 55.165 54.840 -0.143 0.000 0.836 189 L CB 0.753 42.658 42.059 -0.257 0.000 1.105 189 L HN 0.131 nan 8.230 nan 0.000 0.477 190 T N 4.338 118.908 114.554 0.026 0.000 2.758 190 T HA 0.491 4.850 4.350 0.015 0.000 0.285 190 T C -0.118 174.624 174.700 0.070 0.000 0.981 190 T CA -0.506 61.655 62.100 0.102 0.000 0.965 190 T CB 0.723 69.666 68.868 0.125 0.000 0.927 190 T HN 0.261 nan 8.240 nan 0.000 0.448 191 L N 2.769 124.045 121.223 0.088 0.000 2.292 191 L HA 0.495 4.844 4.340 0.015 0.000 0.284 191 L C 0.318 177.290 176.870 0.169 0.000 1.065 191 L CA -0.614 54.299 54.840 0.121 0.000 0.806 191 L CB 1.177 43.312 42.059 0.127 0.000 1.175 191 L HN 0.551 nan 8.230 nan 0.000 0.431 192 S N 3.104 118.912 115.700 0.180 0.000 2.601 192 S HA 0.255 4.734 4.470 0.015 0.000 0.312 192 S C -0.837 173.903 174.600 0.233 0.000 1.107 192 S CA -0.617 57.697 58.200 0.191 0.000 1.129 192 S CB 0.615 63.898 63.200 0.137 0.000 0.982 192 S HN 0.529 nan 8.310 nan 0.000 0.469 193 W N 5.807 127.172 121.300 0.108 0.000 2.316 193 W HA 0.583 5.251 4.660 0.013 0.000 0.311 193 W C -1.723 174.882 176.519 0.144 0.000 1.217 193 W CA -0.728 56.686 57.345 0.114 0.000 1.199 193 W CB 0.373 29.895 29.460 0.105 0.000 1.202 193 W HN 0.434 nan 8.180 nan 0.000 0.528 194 I N 6.290 126.610 120.570 -0.417 0.000 2.499 194 I HA 0.650 4.829 4.170 0.015 0.000 0.288 194 I C 0.498 176.371 176.117 -0.406 0.000 1.048 194 I CA -0.146 61.055 61.300 -0.166 0.000 1.062 194 I CB 1.678 39.685 38.000 0.012 0.000 1.238 194 I HN 0.645 nan 8.210 nan 0.000 0.426 195 G N 4.437 113.230 108.800 -0.013 0.000 2.334 195 G HA2 -0.017 3.952 3.960 0.015 0.000 0.249 195 G HA3 -0.017 3.952 3.960 0.015 0.000 0.249 195 G C -1.830 173.394 174.900 0.539 0.000 1.327 195 G CA -0.769 44.458 45.100 0.212 0.000 0.979 195 G HN 0.475 nan 8.290 nan 0.000 0.471 196 D N 0.208 121.011 120.400 0.672 0.000 2.339 196 D HA 0.505 5.154 4.640 0.015 0.000 0.245 196 D C 1.045 177.652 176.300 0.511 0.000 1.115 196 D CA 0.784 55.147 54.000 0.606 0.000 0.917 196 D CB 1.177 42.212 40.800 0.392 0.000 1.192 196 D HN 0.871 nan 8.370 nan 0.000 0.428 197 G N 2.528 111.505 108.800 0.295 0.000 3.064 197 G HA2 0.223 4.192 3.960 0.015 0.000 0.286 197 G HA3 0.223 4.192 3.960 0.015 0.000 0.286 197 G C 0.080 174.907 174.900 -0.121 0.000 0.834 197 G CA -0.537 44.601 45.100 0.064 0.000 1.856 197 G HN 0.555 nan 8.290 nan 0.000 0.559 198 N N -0.027 118.535 118.700 -0.231 0.000 2.879 198 N HA 0.173 4.922 4.740 0.015 0.000 0.329 198 N C 1.320 176.494 175.510 -0.561 0.000 1.337 198 N CA -0.695 52.183 53.050 -0.287 0.000 0.844 198 N CB 0.222 38.701 38.487 -0.014 0.000 1.236 198 N HN 0.103 nan 8.380 nan 0.000 0.601 199 N N -0.050 118.486 118.700 -0.274 0.000 2.137 199 N HA -0.168 4.580 4.740 0.015 0.000 0.190 199 N C 1.292 176.764 175.510 -0.063 0.000 1.017 199 N CA 1.438 54.412 53.050 -0.126 0.000 0.859 199 N CB -0.518 37.963 38.487 -0.009 0.000 1.002 199 N HN 0.495 nan 8.380 nan 0.000 0.428 200 I N 0.245 120.758 120.570 -0.096 0.000 2.202 200 I HA -0.078 4.100 4.170 0.015 0.000 0.242 200 I C 2.259 178.159 176.117 -0.361 0.000 1.091 200 I CA 0.586 61.823 61.300 -0.105 0.000 1.368 200 I CB -1.332 36.694 38.000 0.043 0.000 1.058 200 I HN 0.168 nan 8.210 nan 0.000 0.410 201 L N 0.866 121.604 121.223 -0.808 0.000 2.083 201 L HA -0.208 4.141 4.340 0.015 0.000 0.209 201 L C 2.543 179.228 176.870 -0.308 0.000 1.083 201 L CA 1.938 56.220 54.840 -0.930 0.000 0.752 201 L CB -1.003 40.277 42.059 -1.299 0.000 0.899 201 L HN 0.294 nan 8.230 nan 0.000 0.433 202 H N -1.659 117.317 119.070 -0.156 0.000 2.387 202 H HA -0.114 4.451 4.556 0.014 0.000 0.299 202 H C 2.220 177.638 175.328 0.149 0.000 1.090 202 H CA 1.118 57.193 56.048 0.044 0.000 1.332 202 H CB 0.076 29.892 29.762 0.090 0.000 1.386 202 H HN 0.374 nan 8.280 nan 0.000 0.516 203 S N 0.241 116.074 115.700 0.222 0.000 2.383 203 S HA -0.088 4.391 4.470 0.015 0.000 0.227 203 S C 2.165 176.792 174.600 0.044 0.000 1.026 203 S CA 0.734 59.005 58.200 0.120 0.000 0.981 203 S CB -0.036 63.195 63.200 0.051 0.000 0.818 203 S HN 0.277 nan 8.310 nan 0.000 0.472 204 I N 1.375 121.953 120.570 0.015 0.000 2.226 204 I HA -0.215 3.964 4.170 0.015 0.000 0.245 204 I C 2.322 178.528 176.117 0.147 0.000 1.100 204 I CA 1.244 62.597 61.300 0.088 0.000 1.374 204 I CB -0.324 37.708 38.000 0.053 0.000 1.057 204 I HN 0.283 nan 8.210 nan 0.000 0.413 205 M N -0.596 119.079 119.600 0.125 0.000 2.213 205 M HA -0.193 4.295 4.480 0.015 0.000 0.263 205 M C 1.855 178.308 176.300 0.257 0.000 1.062 205 M CA 1.463 56.868 55.300 0.176 0.000 1.105 205 M CB -0.177 32.519 32.600 0.160 0.000 1.385 205 M HN 0.198 nan 8.290 nan 0.000 0.417 206 M N -0.707 119.034 119.600 0.235 0.000 2.618 206 M HA 0.032 4.521 4.480 0.015 0.000 0.240 206 M C 1.567 177.939 176.300 0.120 0.000 1.123 206 M CA 0.902 56.362 55.300 0.267 0.000 1.060 206 M CB -0.803 31.878 32.600 0.136 0.000 1.535 206 M HN 0.344 nan 8.290 nan 0.000 0.507 207 S N -1.986 113.806 115.700 0.152 0.000 2.784 207 S HA 0.298 4.777 4.470 0.015 0.000 0.266 207 S C 1.873 176.681 174.600 0.346 0.000 1.079 207 S CA 0.278 58.606 58.200 0.213 0.000 0.989 207 S CB -0.209 63.148 63.200 0.262 0.000 0.926 207 S HN 0.237 nan 8.310 nan 0.000 0.497 208 A N 2.558 125.558 122.820 0.301 0.000 1.892 208 A HA 0.231 4.559 4.320 0.015 0.000 0.218 208 A C 2.450 180.099 177.584 0.108 0.000 1.188 208 A CA 2.185 54.327 52.037 0.174 0.000 0.631 208 A CB -1.524 17.552 19.000 0.127 0.000 0.822 208 A HN 1.064 nan 8.150 nan 0.000 0.447 209 A N -0.323 122.555 122.820 0.096 0.000 1.972 209 A HA -0.157 4.171 4.320 0.015 0.000 0.219 209 A C 2.015 179.595 177.584 -0.008 0.000 1.169 209 A CA 1.766 53.832 52.037 0.048 0.000 0.635 209 A CB -0.440 18.625 19.000 0.109 0.000 0.810 209 A HN 0.583 nan 8.150 nan 0.000 0.446 210 K N -1.573 118.795 120.400 -0.053 0.000 2.360 210 K HA -0.048 4.281 4.320 0.015 0.000 0.201 210 K C 0.462 176.890 176.600 -0.288 0.000 1.046 210 K CA 1.024 57.197 56.287 -0.190 0.000 0.945 210 K CB -0.196 32.141 32.500 -0.270 0.000 0.750 210 K HN 0.556 nan 8.250 nan 0.000 0.464 211 F N -0.179 119.700 119.950 -0.118 0.000 2.664 211 F HA 0.213 4.749 4.527 0.015 0.000 0.303 211 F C 1.223 176.942 175.800 -0.136 0.000 1.092 211 F CA 0.018 57.937 58.000 -0.135 0.000 1.305 211 F CB 0.906 39.782 39.000 -0.208 0.000 1.054 211 F HN 0.090 nan 8.300 nan 0.000 0.565 212 G N 1.179 109.971 108.800 -0.013 0.000 2.176 212 G HA2 -0.312 3.657 3.960 0.015 0.000 0.252 212 G HA3 -0.312 3.657 3.960 0.015 0.000 0.252 212 G C 0.131 174.897 174.900 -0.222 0.000 1.024 212 G CA -0.073 44.973 45.100 -0.090 0.000 0.755 212 G HN 0.265 nan 8.290 nan 0.000 0.507 213 M N -0.086 119.394 119.600 -0.199 0.000 2.363 213 M HA 0.484 4.973 4.480 0.015 0.000 0.343 213 M C 0.459 176.588 176.300 -0.286 0.000 1.165 213 M CA -0.749 54.373 55.300 -0.296 0.000 1.046 213 M CB 1.138 33.607 32.600 -0.220 0.000 1.648 213 M HN 0.306 nan 8.290 nan 0.000 0.452 214 H N 1.532 120.611 119.070 0.016 0.000 2.505 214 H HA 0.566 5.131 4.556 0.015 0.000 0.355 214 H C -0.887 174.475 175.328 0.057 0.000 1.179 214 H CA -0.562 55.511 56.048 0.042 0.000 1.343 214 H CB 1.201 30.985 29.762 0.037 0.000 1.501 214 H HN 0.446 nan 8.280 nan 0.000 0.569 215 L N 1.873 123.214 121.223 0.196 0.000 2.406 215 L HA 0.332 4.681 4.340 0.015 0.000 0.272 215 L C -1.261 175.708 176.870 0.164 0.000 0.980 215 L CA -0.582 54.358 54.840 0.166 0.000 0.831 215 L CB 1.553 43.702 42.059 0.150 0.000 1.253 215 L HN 0.718 nan 8.230 nan 0.000 0.406 216 Q N 3.831 123.735 119.800 0.172 0.000 2.327 216 Q HA 0.673 5.022 4.340 0.015 0.000 0.270 216 Q C -0.945 175.181 176.000 0.209 0.000 1.022 216 Q CA -0.470 55.430 55.803 0.163 0.000 0.773 216 Q CB 2.600 31.423 28.738 0.142 0.000 1.251 216 Q HN 0.671 nan 8.270 nan 0.000 0.457 217 A N 1.698 124.649 122.820 0.218 0.000 2.343 217 A HA 0.837 5.166 4.320 0.015 0.000 0.308 217 A C -1.050 176.704 177.584 0.282 0.000 1.092 217 A CA -0.557 51.669 52.037 0.315 0.000 0.751 217 A CB 1.320 20.495 19.000 0.291 0.000 1.203 217 A HN 0.684 nan 8.150 nan 0.000 0.452 218 A N 2.231 125.245 122.820 0.324 0.000 2.288 218 A HA 0.821 5.150 4.320 0.015 0.000 0.320 218 A C 0.273 178.068 177.584 0.351 0.000 1.217 218 A CA 0.144 52.353 52.037 0.286 0.000 0.840 218 A CB 0.410 19.552 19.000 0.237 0.000 1.179 218 A HN 1.702 nan 8.150 nan 0.000 0.504 219 T N 0.407 115.109 114.554 0.245 0.000 2.906 219 T HA 0.775 5.134 4.350 0.015 0.000 0.295 219 T C -3.156 171.435 174.700 -0.182 0.000 1.075 219 T CA -2.266 59.866 62.100 0.054 0.000 1.005 219 T CB 1.628 70.569 68.868 0.122 0.000 1.136 219 T HN 0.269 nan 8.240 nan 0.000 0.498 220 P HA 0.184 nan 4.420 nan 0.000 0.269 220 P C -0.397 176.815 177.300 -0.147 0.000 1.217 220 P CA -0.400 62.317 63.100 -0.639 0.000 0.783 220 P CB 0.349 31.264 31.700 -1.309 0.000 0.898 221 K N 1.302 121.671 120.400 -0.052 0.000 2.451 221 K HA 0.254 4.583 4.320 0.015 0.000 0.280 221 K C 1.286 177.900 176.600 0.024 0.000 1.020 221 K CA 1.189 57.477 56.287 0.003 0.000 1.008 221 K CB -0.486 32.014 32.500 0.001 0.000 0.917 221 K HN 0.786 nan 8.250 nan 0.000 0.478 222 G N 2.951 111.725 108.800 -0.045 0.000 2.199 222 G HA2 -0.281 3.688 3.960 0.015 0.000 0.254 222 G HA3 -0.281 3.688 3.960 0.015 0.000 0.254 222 G C 0.046 174.717 174.900 -0.381 0.000 0.982 222 G CA 0.167 45.147 45.100 -0.199 0.000 0.632 222 G HN 0.668 nan 8.290 nan 0.000 0.529 223 Y N 1.403 121.654 120.300 -0.081 0.000 2.713 223 Y HA 0.501 5.059 4.550 0.013 0.000 0.269 223 Y C 0.801 176.702 175.900 0.002 0.000 1.106 223 Y CA -0.588 57.493 58.100 -0.032 0.000 1.174 223 Y CB 0.468 38.874 38.460 -0.089 0.000 1.186 223 Y HN 0.242 nan 8.280 nan 0.000 0.555 224 E N 2.239 122.489 120.200 0.084 0.000 2.392 224 E HA 0.110 4.469 4.350 0.015 0.000 0.259 224 E C -2.205 174.456 176.600 0.102 0.000 1.108 224 E CA -1.744 54.707 56.400 0.086 0.000 0.916 224 E CB -0.089 29.642 29.700 0.052 0.000 0.989 224 E HN 0.036 nan 8.360 nan 0.000 0.432 225 P HA -0.087 nan 4.420 nan 0.000 0.269 225 P C -0.538 176.872 177.300 0.184 0.000 1.211 225 P CA 0.017 63.244 63.100 0.211 0.000 0.781 225 P CB 0.474 32.286 31.700 0.187 0.000 0.877 226 D N 0.279 120.829 120.400 0.250 0.000 2.583 226 D HA 0.085 4.734 4.640 0.015 0.000 0.232 226 D C 1.533 177.811 176.300 -0.037 0.000 1.128 226 D CA 0.623 54.623 54.000 0.000 0.000 0.859 226 D CB 0.425 41.077 40.800 -0.246 0.000 1.169 226 D HN 0.322 nan 8.370 nan 0.000 0.481 227 A N 2.734 125.537 122.820 -0.029 0.000 1.940 227 A HA -0.225 4.104 4.320 0.015 0.000 0.219 227 A C 2.184 179.742 177.584 -0.045 0.000 1.176 227 A CA 2.087 54.108 52.037 -0.027 0.000 0.631 227 A CB -0.705 18.281 19.000 -0.024 0.000 0.814 227 A HN 0.633 nan 8.150 nan 0.000 0.446 228 S N -0.525 115.137 115.700 -0.065 0.000 2.383 228 S HA -0.100 4.379 4.470 0.015 0.000 0.227 228 S C 1.730 176.284 174.600 -0.077 0.000 1.026 228 S CA 1.344 59.504 58.200 -0.067 0.000 0.981 228 S CB -0.854 62.308 63.200 -0.064 0.000 0.818 228 S HN 0.256 nan 8.310 nan 0.000 0.472 229 V N 2.286 122.131 119.914 -0.115 0.000 2.307 229 V HA -0.143 3.986 4.120 0.015 0.000 0.245 229 V C 2.882 178.953 176.094 -0.039 0.000 1.045 229 V CA 2.221 64.464 62.300 -0.095 0.000 1.024 229 V CB -1.532 30.126 31.823 -0.276 0.000 0.651 229 V HN 0.564 nan 8.190 nan 0.000 0.449 230 T N -0.288 114.251 114.554 -0.024 0.000 2.720 230 T HA -0.285 4.073 4.350 0.015 0.000 0.268 230 T C 1.947 176.634 174.700 -0.021 0.000 1.037 230 T CA 2.021 64.124 62.100 0.004 0.000 1.144 230 T CB -0.234 68.644 68.868 0.016 0.000 0.864 230 T HN 0.443 nan 8.240 nan 0.000 0.444 231 K N 0.321 120.695 120.400 -0.043 0.000 2.032 231 K HA -0.101 4.228 4.320 0.015 0.000 0.209 231 K C 2.221 178.754 176.600 -0.112 0.000 1.048 231 K CA 1.182 57.432 56.287 -0.060 0.000 0.927 231 K CB -0.316 32.149 32.500 -0.058 0.000 0.712 231 K HN 0.156 nan 8.250 nan 0.000 0.441 232 L N 0.766 121.892 121.223 -0.161 0.000 2.141 232 L HA -0.001 4.348 4.340 0.015 0.000 0.209 232 L C 2.113 178.714 176.870 -0.447 0.000 1.094 232 L CA 1.816 56.448 54.840 -0.346 0.000 0.763 232 L CB -0.600 41.261 42.059 -0.330 0.000 0.908 232 L HN 0.241 nan 8.230 nan 0.000 0.437 233 A N -0.854 121.876 122.820 -0.150 0.000 1.933 233 A HA -0.215 4.114 4.320 0.015 0.000 0.218 233 A C 2.159 179.769 177.584 0.043 0.000 1.175 233 A CA 1.688 53.749 52.037 0.041 0.000 0.628 233 A CB -0.530 18.533 19.000 0.105 0.000 0.814 233 A HN 0.570 nan 8.150 nan 0.000 0.444 234 E N -0.751 119.446 120.200 -0.005 0.000 2.077 234 E HA -0.254 4.105 4.350 0.015 0.000 0.193 234 E C 2.266 178.870 176.600 0.007 0.000 0.989 234 E CA 1.344 57.752 56.400 0.014 0.000 0.800 234 E CB -0.151 29.548 29.700 -0.001 0.000 0.746 234 E HN 0.799 nan 8.360 nan 0.000 0.452 235 Q N 0.165 119.928 119.800 -0.062 0.000 2.046 235 Q HA -0.189 4.160 4.340 0.015 0.000 0.200 235 Q C 1.863 177.893 176.000 0.050 0.000 0.975 235 Q CA 1.349 57.120 55.803 -0.054 0.000 0.836 235 Q CB -0.143 28.503 28.738 -0.154 0.000 0.896 235 Q HN 0.480 nan 8.270 nan 0.000 0.428 236 Y N -0.048 120.270 120.300 0.030 0.000 2.207 236 Y HA -0.259 4.300 4.550 0.014 0.000 0.287 236 Y C 2.524 178.445 175.900 0.037 0.000 1.156 236 Y CA 0.325 58.444 58.100 0.032 0.000 1.182 236 Y CB -0.144 38.341 38.460 0.043 0.000 0.979 236 Y HN 0.330 nan 8.280 nan 0.000 0.521 237 A N 0.380 123.324 122.820 0.207 0.000 1.902 237 A HA -0.242 4.086 4.320 0.015 0.000 0.217 237 A C 2.135 179.786 177.584 0.112 0.000 1.181 237 A CA 1.930 54.054 52.037 0.146 0.000 0.623 237 A CB -0.602 18.475 19.000 0.128 0.000 0.818 237 A HN 0.413 nan 8.150 nan 0.000 0.443 238 K N -0.106 120.350 120.400 0.093 0.000 2.057 238 K HA -0.171 4.158 4.320 0.015 0.000 0.207 238 K C 1.858 178.499 176.600 0.069 0.000 1.049 238 K CA 1.655 57.983 56.287 0.069 0.000 0.931 238 K CB -0.192 32.337 32.500 0.049 0.000 0.714 238 K HN 0.614 nan 8.250 nan 0.000 0.440 239 E N -0.082 120.170 120.200 0.086 0.000 2.153 239 E HA -0.158 4.201 4.350 0.015 0.000 0.194 239 E C 1.024 177.659 176.600 0.058 0.000 0.988 239 E CA 1.283 57.729 56.400 0.076 0.000 0.811 239 E CB -0.028 29.736 29.700 0.107 0.000 0.746 239 E HN 0.424 nan 8.360 nan 0.000 0.466 240 N N -1.001 117.738 118.700 0.065 0.000 2.205 240 N HA 0.114 4.862 4.740 0.015 0.000 0.201 240 N C 0.299 175.837 175.510 0.047 0.000 1.128 240 N CA 0.430 53.504 53.050 0.039 0.000 0.867 240 N CB 1.578 40.079 38.487 0.022 0.000 0.996 240 N HN 0.145 nan 8.380 nan 0.000 0.503 241 G N 1.356 110.196 108.800 0.066 0.000 2.273 241 G HA2 -0.295 3.673 3.960 0.015 0.000 0.280 241 G HA3 -0.295 3.673 3.960 0.015 0.000 0.280 241 G C 0.177 175.155 174.900 0.129 0.000 1.047 241 G CA 0.936 46.085 45.100 0.081 0.000 0.869 241 G HN 0.433 nan 8.290 nan 0.000 0.502 242 T N -2.903 111.738 114.554 0.144 0.000 2.950 242 T HA 0.749 5.107 4.350 0.015 0.000 0.288 242 T C 0.079 174.944 174.700 0.275 0.000 1.035 242 T CA -0.276 61.982 62.100 0.262 0.000 1.028 242 T CB 2.267 71.189 68.868 0.090 0.000 1.109 242 T HN 0.850 nan 8.240 nan 0.000 0.514 243 K N 1.071 121.715 120.400 0.408 0.000 2.110 243 K HA 0.689 5.018 4.320 0.015 0.000 0.263 243 K C -1.137 175.569 176.600 0.177 0.000 0.975 243 K CA -1.100 55.294 56.287 0.179 0.000 0.895 243 K CB 1.370 33.893 32.500 0.039 0.000 1.060 243 K HN 0.610 nan 8.250 nan 0.000 0.448 244 L N 4.504 125.800 121.223 0.123 0.000 2.406 244 L HA 0.459 4.808 4.340 0.015 0.000 0.272 244 L C -1.949 174.977 176.870 0.094 0.000 0.980 244 L CA -1.230 53.680 54.840 0.116 0.000 0.831 244 L CB 1.751 43.874 42.059 0.106 0.000 1.253 244 L HN 0.834 nan 8.230 nan 0.000 0.406 245 L N 6.043 127.326 121.223 0.100 0.000 2.409 245 L HA 0.599 4.947 4.340 0.015 0.000 0.272 245 L C -1.707 175.223 176.870 0.100 0.000 0.980 245 L CA -0.170 54.722 54.840 0.087 0.000 0.826 245 L CB 1.823 43.931 42.059 0.082 0.000 1.268 245 L HN 0.496 nan 8.230 nan 0.000 0.407 246 L N 4.615 125.890 121.223 0.087 0.000 2.329 246 L HA 0.795 5.144 4.340 0.015 0.000 0.279 246 L C -0.021 176.901 176.870 0.087 0.000 1.014 246 L CA -0.383 54.516 54.840 0.098 0.000 0.814 246 L CB 1.991 44.101 42.059 0.084 0.000 1.257 246 L HN 0.773 nan 8.230 nan 0.000 0.424 247 T N -0.102 114.514 114.554 0.104 0.000 2.762 247 T HA 0.338 4.697 4.350 0.015 0.000 0.301 247 T C -0.261 174.504 174.700 0.110 0.000 1.299 247 T CA -0.544 61.608 62.100 0.087 0.000 1.005 247 T CB 1.595 70.509 68.868 0.076 0.000 1.377 247 T HN 0.590 nan 8.240 nan 0.000 0.504 248 N N 1.170 119.926 118.700 0.093 0.000 2.184 248 N HA 0.144 4.893 4.740 0.015 0.000 0.206 248 N C -0.783 174.793 175.510 0.109 0.000 1.151 248 N CA -0.086 53.045 53.050 0.136 0.000 0.878 248 N CB 0.578 39.123 38.487 0.097 0.000 1.014 248 N HN 0.579 nan 8.380 nan 0.000 0.512 249 D N 1.329 121.752 120.400 0.039 0.000 2.329 249 D HA 0.210 4.859 4.640 0.015 0.000 0.232 249 D C -1.745 174.521 176.300 -0.056 0.000 1.088 249 D CA -1.954 52.016 54.000 -0.049 0.000 0.835 249 D CB 2.530 43.309 40.800 -0.035 0.000 1.078 249 D HN -0.097 nan 8.370 nan 0.000 0.495 250 P HA -0.111 nan 4.420 nan 0.000 0.215 250 P C 1.679 178.948 177.300 -0.051 0.000 1.157 250 P CA 0.916 63.942 63.100 -0.123 0.000 0.874 250 P CB 0.361 31.901 31.700 -0.267 0.000 0.790 251 L N -0.941 120.243 121.223 -0.065 0.000 2.217 251 L HA -0.121 4.227 4.340 0.015 0.000 0.211 251 L C 2.405 179.290 176.870 0.026 0.000 1.107 251 L CA 1.169 55.996 54.840 -0.022 0.000 0.783 251 L CB -0.744 41.292 42.059 -0.038 0.000 0.919 251 L HN -0.014 nan 8.230 nan 0.000 0.442 252 E N 0.414 120.623 120.200 0.014 0.000 2.072 252 E HA -0.167 4.192 4.350 0.015 0.000 0.191 252 E C 2.327 178.978 176.600 0.085 0.000 0.985 252 E CA 1.338 57.760 56.400 0.037 0.000 0.801 252 E CB -0.135 29.574 29.700 0.016 0.000 0.750 252 E HN 0.442 nan 8.360 nan 0.000 0.452 253 A N 1.510 124.380 122.820 0.082 0.000 1.902 253 A HA -0.077 4.252 4.320 0.015 0.000 0.217 253 A C 2.378 180.026 177.584 0.107 0.000 1.181 253 A CA 2.021 54.126 52.037 0.113 0.000 0.623 253 A CB -0.502 18.578 19.000 0.134 0.000 0.818 253 A HN 0.256 nan 8.150 nan 0.000 0.443 254 A N -1.472 121.394 122.820 0.077 0.000 2.066 254 A HA -0.047 4.281 4.320 0.015 0.000 0.218 254 A C 1.303 178.916 177.584 0.048 0.000 1.157 254 A CA 0.464 52.529 52.037 0.047 0.000 0.670 254 A CB -0.698 18.297 19.000 -0.008 0.000 0.804 254 A HN 0.663 nan 8.150 nan 0.000 0.453 255 H N 0.215 119.288 119.070 0.005 0.000 3.138 255 H HA 0.229 4.793 4.556 0.014 0.000 0.275 255 H C 1.380 176.720 175.328 0.020 0.000 0.997 255 H CA 1.115 57.166 56.048 0.004 0.000 1.460 255 H CB -0.098 29.664 29.762 -0.000 0.000 1.524 255 H HN 0.535 nan 8.280 nan 0.000 0.532 256 G N 3.760 112.289 108.800 -0.452 0.000 2.155 256 G HA2 -0.251 3.717 3.960 0.015 0.000 0.257 256 G HA3 -0.251 3.717 3.960 0.015 0.000 0.257 256 G C 0.662 175.523 174.900 -0.064 0.000 0.983 256 G CA 0.301 45.237 45.100 -0.274 0.000 0.676 256 G HN 0.964 nan 8.290 nan 0.000 0.528 257 G N -0.662 108.133 108.800 -0.009 0.000 2.432 257 G HA2 0.472 4.440 3.960 0.015 0.000 0.257 257 G HA3 0.472 4.440 3.960 0.015 0.000 0.257 257 G C 0.781 175.742 174.900 0.101 0.000 1.238 257 G CA 0.121 45.257 45.100 0.060 0.000 0.838 257 G HN 0.212 nan 8.290 nan 0.000 0.547 258 N N -0.141 118.613 118.700 0.090 0.000 2.395 258 N HA -0.043 4.706 4.740 0.015 0.000 0.175 258 N C 0.146 175.790 175.510 0.224 0.000 1.029 258 N CA 0.644 53.764 53.050 0.116 0.000 0.897 258 N CB 0.724 39.156 38.487 -0.092 0.000 0.991 258 N HN 0.228 nan 8.380 nan 0.000 0.441 259 V N 2.486 122.509 119.914 0.181 0.000 2.443 259 V HA 0.357 4.485 4.120 0.015 0.000 0.293 259 V C -0.187 176.035 176.094 0.214 0.000 1.021 259 V CA -0.658 61.775 62.300 0.222 0.000 0.848 259 V CB 2.220 34.137 31.823 0.156 0.000 0.998 259 V HN 0.009 nan 8.190 nan 0.000 0.424 260 L N 6.118 127.513 121.223 0.287 0.000 2.290 260 L HA 0.596 4.945 4.340 0.015 0.000 0.284 260 L C -0.544 176.406 176.870 0.132 0.000 1.078 260 L CA -0.059 54.933 54.840 0.253 0.000 0.815 260 L CB 0.939 43.209 42.059 0.352 0.000 1.162 260 L HN 0.496 nan 8.230 nan 0.000 0.435 261 I N 2.394 122.978 120.570 0.023 0.000 2.533 261 I HA 0.491 4.669 4.170 0.015 0.000 0.290 261 I C -0.090 175.772 176.117 -0.425 0.000 1.056 261 I CA -0.166 61.035 61.300 -0.165 0.000 1.057 261 I CB 2.331 40.405 38.000 0.124 0.000 1.240 261 I HN 0.528 nan 8.210 nan 0.000 0.423 262 T N 2.704 116.928 114.554 -0.550 0.000 2.696 262 T HA 0.583 4.942 4.350 0.015 0.000 0.291 262 T C -2.034 172.179 174.700 -0.811 0.000 1.095 262 T CA -0.226 61.407 62.100 -0.778 0.000 1.026 262 T CB 2.117 70.846 68.868 -0.232 0.000 1.390 262 T HN 0.752 nan 8.240 nan 0.000 0.513 263 D N -0.722 119.277 120.400 -0.669 0.000 2.692 263 D HA 0.318 4.967 4.640 0.015 0.000 0.290 263 D C -0.837 175.334 176.300 -0.215 0.000 1.281 263 D CA -0.189 53.458 54.000 -0.588 0.000 0.804 263 D CB 1.743 42.513 40.800 -0.050 0.000 1.331 263 D HN 0.522 nan 8.370 nan 0.000 0.432 264 T N 0.752 115.267 114.554 -0.064 0.000 2.939 264 T HA -0.016 4.342 4.350 0.015 0.000 0.319 264 T C 0.721 175.416 174.700 -0.009 0.000 1.082 264 T CA 0.401 62.458 62.100 -0.072 0.000 1.133 264 T CB 0.133 68.994 68.868 -0.012 0.000 1.019 264 T HN 0.318 nan 8.240 nan 0.000 0.548 265 W N 3.658 124.774 121.300 -0.307 0.000 2.770 265 W HA 0.268 4.937 4.660 0.014 0.000 0.256 265 W C 0.371 176.584 176.519 -0.510 0.000 1.291 265 W CA -0.266 56.670 57.345 -0.682 0.000 1.396 265 W CB -0.571 28.311 29.460 -0.964 0.000 1.114 265 W HN 0.439 nan 8.180 nan 0.000 0.637 266 I N 0.330 120.870 120.570 -0.050 0.000 2.537 266 I HA 0.133 4.312 4.170 0.015 0.000 0.276 266 I C 0.378 176.500 176.117 0.008 0.000 1.063 266 I CA -0.153 61.136 61.300 -0.018 0.000 1.144 266 I CB 0.969 38.968 38.000 -0.001 0.000 1.252 266 I HN -0.410 nan 8.210 nan 0.000 0.480 267 S N 5.267 120.982 115.700 0.025 0.000 2.600 267 S HA 0.411 4.890 4.470 0.015 0.000 0.265 267 S C 0.445 175.062 174.600 0.028 0.000 1.325 267 S CA -0.508 57.709 58.200 0.029 0.000 1.002 267 S CB 0.519 63.739 63.200 0.033 0.000 0.921 267 S HN 0.472 nan 8.310 nan 0.000 0.554 268 M N 2.163 121.768 119.600 0.007 0.000 2.284 268 M HA 0.200 4.688 4.480 0.015 0.000 0.351 268 M C 1.377 177.704 176.300 0.045 0.000 1.443 268 M CA 0.980 56.285 55.300 0.009 0.000 1.031 268 M CB -0.351 32.221 32.600 -0.048 0.000 1.893 268 M HN 1.046 nan 8.290 nan 0.000 0.456 269 G N 2.669 111.553 108.800 0.140 0.000 2.176 269 G HA2 -0.224 3.745 3.960 0.015 0.000 0.232 269 G HA3 -0.224 3.745 3.960 0.015 0.000 0.232 269 G C 0.591 175.584 174.900 0.155 0.000 0.986 269 G CA -0.245 45.012 45.100 0.261 0.000 0.643 269 G HN 0.593 nan 8.290 nan 0.000 0.522 270 R N 0.196 120.760 120.500 0.106 0.000 2.543 270 R HA 0.432 4.781 4.340 0.015 0.000 0.323 270 R C 1.636 177.981 176.300 0.075 0.000 1.002 270 R CA 0.383 56.537 56.100 0.090 0.000 1.106 270 R CB 0.048 30.400 30.300 0.087 0.000 1.280 270 R HN 0.381 nan 8.270 nan 0.000 0.549 271 E N 0.522 120.763 120.200 0.067 0.000 2.333 271 E HA -0.134 4.225 4.350 0.015 0.000 0.198 271 E C 0.908 177.540 176.600 0.052 0.000 1.007 271 E CA 0.936 57.369 56.400 0.054 0.000 0.845 271 E CB 0.091 29.820 29.700 0.049 0.000 0.766 271 E HN 0.355 nan 8.360 nan 0.000 0.507 272 E N 0.646 120.879 120.200 0.055 0.000 2.268 272 E HA -0.162 4.197 4.350 0.015 0.000 0.195 272 E C 0.876 177.511 176.600 0.058 0.000 0.995 272 E CA 0.759 57.188 56.400 0.049 0.000 0.836 272 E CB -0.023 29.703 29.700 0.043 0.000 0.763 272 E HN 0.477 nan 8.360 nan 0.000 0.491 273 E N 0.794 121.038 120.200 0.073 0.000 2.444 273 E HA 0.012 4.371 4.350 0.015 0.000 0.191 273 E C 1.524 178.179 176.600 0.092 0.000 1.041 273 E CA -0.184 56.273 56.400 0.095 0.000 0.883 273 E CB 0.261 30.039 29.700 0.130 0.000 1.024 273 E HN 0.096 nan 8.360 nan 0.000 0.470 274 K N 2.044 122.486 120.400 0.070 0.000 2.020 274 K HA -0.253 4.076 4.320 0.015 0.000 0.212 274 K C 1.810 178.456 176.600 0.077 0.000 1.050 274 K CA 1.549 57.875 56.287 0.065 0.000 0.929 274 K CB 0.127 32.658 32.500 0.051 0.000 0.714 274 K HN -0.067 nan 8.250 nan 0.000 0.443 275 K N 0.494 120.937 120.400 0.071 0.000 2.009 275 K HA -0.171 4.158 4.320 0.015 0.000 0.210 275 K C 2.179 178.829 176.600 0.084 0.000 1.049 275 K CA 2.039 58.369 56.287 0.072 0.000 0.929 275 K CB -0.041 32.494 32.500 0.059 0.000 0.714 275 K HN 0.127 nan 8.250 nan 0.000 0.440 276 K N 0.172 120.630 120.400 0.097 0.000 2.097 276 K HA -0.141 4.188 4.320 0.015 0.000 0.206 276 K C 2.192 178.878 176.600 0.143 0.000 1.049 276 K CA 1.302 57.663 56.287 0.124 0.000 0.933 276 K CB -0.022 32.569 32.500 0.152 0.000 0.717 276 K HN 0.096 nan 8.250 nan 0.000 0.442 277 R N 0.485 121.064 120.500 0.132 0.000 2.093 277 R HA 0.026 4.375 4.340 0.015 0.000 0.224 277 R C 2.267 178.620 176.300 0.087 0.000 1.101 277 R CA 0.748 56.899 56.100 0.084 0.000 0.979 277 R CB -0.174 30.112 30.300 -0.023 0.000 0.877 277 R HN 0.121 nan 8.270 nan 0.000 0.441 278 L N 0.512 121.808 121.223 0.122 0.000 2.131 278 L HA -0.203 4.146 4.340 0.015 0.000 0.210 278 L C 2.653 179.591 176.870 0.114 0.000 1.092 278 L CA 1.327 56.281 54.840 0.189 0.000 0.759 278 L CB -0.317 41.851 42.059 0.181 0.000 0.903 278 L HN 0.300 nan 8.230 nan 0.000 0.435 279 Q N -0.236 119.608 119.800 0.073 0.000 2.062 279 Q HA -0.122 4.226 4.340 0.015 0.000 0.196 279 Q C 2.336 178.326 176.000 -0.016 0.000 0.967 279 Q CA 1.302 57.131 55.803 0.043 0.000 0.832 279 Q CB -0.004 28.763 28.738 0.050 0.000 0.899 279 Q HN 0.485 nan 8.270 nan 0.000 0.442 280 A N -0.333 122.455 122.820 -0.053 0.000 1.969 280 A HA -0.111 4.217 4.320 0.015 0.000 0.218 280 A C 1.329 178.600 177.584 -0.522 0.000 1.169 280 A CA 0.910 52.813 52.037 -0.224 0.000 0.635 280 A CB -0.461 18.366 19.000 -0.287 0.000 0.810 280 A HN 0.449 nan 8.150 nan 0.000 0.445 281 F N 0.399 119.946 119.950 -0.672 0.000 2.765 281 F HA 0.157 4.694 4.527 0.017 0.000 0.302 281 F C 0.946 176.399 175.800 -0.578 0.000 1.111 281 F CA -0.094 57.270 58.000 -1.059 0.000 1.359 281 F CB -0.089 37.656 39.000 -2.091 0.000 1.097 281 F HN 0.225 nan 8.300 nan 0.000 0.577 282 Q N 0.151 119.899 119.800 -0.087 0.000 2.286 282 Q HA 0.295 4.644 4.340 0.015 0.000 0.290 282 Q C 1.328 177.402 176.000 0.124 0.000 1.049 282 Q CA 1.047 56.900 55.803 0.083 0.000 0.923 282 Q CB 0.378 29.159 28.738 0.072 0.000 1.183 282 Q HN 0.534 nan 8.270 nan 0.000 0.383 283 G N 1.781 110.652 108.800 0.119 0.000 2.195 283 G HA2 -0.302 3.667 3.960 0.015 0.000 0.246 283 G HA3 -0.302 3.667 3.960 0.015 0.000 0.246 283 G C 0.158 174.982 174.900 -0.128 0.000 0.984 283 G CA -0.099 44.985 45.100 -0.026 0.000 0.633 283 G HN 0.686 nan 8.290 nan 0.000 0.525 284 Y N 0.946 121.280 120.300 0.057 0.000 2.457 284 Y HA 0.371 4.930 4.550 0.015 0.000 0.263 284 Y C 1.615 177.726 175.900 0.352 0.000 1.164 284 Y CA 0.461 58.637 58.100 0.127 0.000 1.274 284 Y CB 0.422 38.869 38.460 -0.022 0.000 1.097 284 Y HN 0.464 nan 8.280 nan 0.000 0.523 285 Q N 1.283 121.372 119.800 0.483 0.000 2.311 285 Q HA 0.187 4.536 4.340 0.015 0.000 0.272 285 Q C -0.585 175.496 176.000 0.134 0.000 1.012 285 Q CA -0.166 55.823 55.803 0.310 0.000 0.891 285 Q CB 0.764 29.619 28.738 0.195 0.000 1.201 285 Q HN 0.022 nan 8.270 nan 0.000 0.391 286 V N 5.192 125.159 119.914 0.089 0.000 2.455 286 V HA 0.241 4.369 4.120 0.015 0.000 0.273 286 V C 0.571 176.621 176.094 -0.073 0.000 1.045 286 V CA 0.233 62.536 62.300 0.006 0.000 0.976 286 V CB 0.557 32.415 31.823 0.057 0.000 0.993 286 V HN 1.023 nan 8.190 nan 0.000 0.475 287 T N 2.303 116.799 114.554 -0.097 0.000 2.742 287 T HA 0.432 4.791 4.350 0.015 0.000 0.282 287 T C 0.763 175.369 174.700 -0.156 0.000 1.025 287 T CA -0.894 61.143 62.100 -0.104 0.000 1.020 287 T CB 1.407 70.240 68.868 -0.058 0.000 1.317 287 T HN 0.184 nan 8.240 nan 0.000 0.538 288 M N 0.391 119.921 119.600 -0.116 0.000 2.460 288 M HA 0.064 4.553 4.480 0.015 0.000 0.263 288 M C 1.742 177.953 176.300 -0.149 0.000 1.071 288 M CA 1.038 56.255 55.300 -0.138 0.000 1.096 288 M CB -1.111 31.465 32.600 -0.040 0.000 1.408 288 M HN 0.568 nan 8.290 nan 0.000 0.463 289 K N -0.247 120.087 120.400 -0.110 0.000 2.097 289 K HA -0.037 4.292 4.320 0.015 0.000 0.205 289 K C 1.944 178.467 176.600 -0.129 0.000 1.050 289 K CA 1.427 57.657 56.287 -0.095 0.000 0.938 289 K CB -1.006 31.454 32.500 -0.066 0.000 0.718 289 K HN 0.331 nan 8.250 nan 0.000 0.442 290 T N 1.523 115.983 114.554 -0.156 0.000 2.708 290 T HA -0.112 4.247 4.350 0.015 0.000 0.266 290 T C 2.038 176.571 174.700 -0.278 0.000 1.037 290 T CA 1.570 63.567 62.100 -0.172 0.000 1.146 290 T CB -0.274 68.505 68.868 -0.148 0.000 0.865 290 T HN 0.311 nan 8.240 nan 0.000 0.435 291 A N 1.318 123.856 122.820 -0.471 0.000 2.015 291 A HA -0.019 4.310 4.320 0.015 0.000 0.219 291 A C 2.194 179.443 177.584 -0.559 0.000 1.163 291 A CA 1.510 53.027 52.037 -0.868 0.000 0.646 291 A CB -0.539 17.557 19.000 -1.507 0.000 0.806 291 A HN 0.465 nan 8.150 nan 0.000 0.448 292 K N -0.529 119.696 120.400 -0.290 0.000 2.209 292 K HA -0.051 4.277 4.320 0.015 0.000 0.204 292 K C 1.358 177.899 176.600 -0.099 0.000 1.048 292 K CA 1.308 57.512 56.287 -0.139 0.000 0.940 292 K CB -0.105 32.346 32.500 -0.081 0.000 0.729 292 K HN 0.259 nan 8.250 nan 0.000 0.451 293 V N 0.621 120.466 119.914 -0.116 0.000 3.354 293 V HA 0.135 4.264 4.120 0.015 0.000 0.258 293 V C 0.768 176.791 176.094 -0.118 0.000 1.159 293 V CA 0.511 62.778 62.300 -0.055 0.000 1.125 293 V CB 0.262 32.081 31.823 -0.007 0.000 0.774 293 V HN 0.362 nan 8.190 nan 0.000 0.464 294 A N 0.312 123.039 122.820 -0.156 0.000 2.346 294 A HA 0.709 5.037 4.320 0.015 0.000 0.252 294 A C 0.746 178.320 177.584 -0.017 0.000 1.089 294 A CA 0.311 52.285 52.037 -0.106 0.000 0.797 294 A CB 0.152 19.062 19.000 -0.151 0.000 1.047 294 A HN 0.554 nan 8.150 nan 0.000 0.494 295 A N 0.243 123.095 122.820 0.054 0.000 2.492 295 A HA 0.366 4.694 4.320 0.015 0.000 0.236 295 A C 1.627 179.344 177.584 0.222 0.000 1.078 295 A CA 0.485 52.579 52.037 0.096 0.000 0.773 295 A CB -0.337 18.720 19.000 0.095 0.000 1.023 295 A HN 1.898 nan 8.150 nan 0.000 0.504 296 S N 0.071 115.876 115.700 0.176 0.000 2.423 296 S HA -0.142 4.337 4.470 0.015 0.000 0.231 296 S C 0.785 175.514 174.600 0.215 0.000 1.014 296 S CA 1.233 59.558 58.200 0.208 0.000 0.965 296 S CB -0.360 62.915 63.200 0.124 0.000 0.785 296 S HN 0.843 nan 8.310 nan 0.000 0.495 297 D N 1.570 122.091 120.400 0.202 0.000 2.370 297 D HA 0.005 4.654 4.640 0.015 0.000 0.230 297 D C 0.676 177.106 176.300 0.217 0.000 1.143 297 D CA -0.849 53.263 54.000 0.187 0.000 0.834 297 D CB -1.067 39.895 40.800 0.270 0.000 0.944 297 D HN 0.747 nan 8.370 nan 0.000 0.504 298 W N 2.287 123.679 121.300 0.154 0.000 2.231 298 W HA 0.324 4.992 4.660 0.014 0.000 0.341 298 W C -0.531 176.066 176.519 0.130 0.000 1.298 298 W CA -0.152 57.284 57.345 0.151 0.000 1.266 298 W CB -0.222 29.296 29.460 0.097 0.000 1.172 298 W HN -0.042 nan 8.180 nan 0.000 0.568 299 T N 0.889 115.577 114.554 0.223 0.000 2.888 299 T HA 0.739 5.098 4.350 0.015 0.000 0.288 299 T C -1.462 173.467 174.700 0.381 0.000 1.063 299 T CA -0.797 61.304 62.100 0.002 0.000 1.010 299 T CB 2.612 71.350 68.868 -0.216 0.000 1.214 299 T HN 0.469 nan 8.240 nan 0.000 0.533 300 F N 0.399 120.401 119.950 0.086 0.000 2.540 300 F HA 0.773 5.308 4.527 0.014 0.000 0.317 300 F C -1.894 173.919 175.800 0.023 0.000 1.104 300 F CA -1.417 56.667 58.000 0.140 0.000 0.913 300 F CB 1.370 40.495 39.000 0.208 0.000 1.170 300 F HN 0.606 nan 8.300 nan 0.000 0.450 301 L N 5.571 126.321 121.223 -0.789 0.000 2.370 301 L HA 0.527 4.876 4.340 0.015 0.000 0.266 301 L C -1.443 174.884 176.870 -0.905 0.000 1.002 301 L CA -0.949 53.507 54.840 -0.640 0.000 0.818 301 L CB 2.197 44.107 42.059 -0.248 0.000 1.325 301 L HN 0.629 nan 8.230 nan 0.000 0.418 302 H N 1.034 119.765 119.070 -0.565 0.000 3.083 302 H HA 0.125 4.689 4.556 0.014 0.000 0.339 302 H C 0.343 175.594 175.328 -0.129 0.000 1.020 302 H CA -1.062 54.810 56.048 -0.293 0.000 1.360 302 H CB 1.912 31.625 29.762 -0.082 0.000 1.811 302 H HN 0.874 nan 8.280 nan 0.000 0.493 303 C N 3.988 123.398 119.300 0.183 0.000 2.409 303 C HA 0.193 4.662 4.460 0.015 0.000 0.284 303 C C 1.080 176.197 174.990 0.212 0.000 1.354 303 C CA 0.147 59.258 59.018 0.156 0.000 1.787 303 C CB -1.580 26.242 27.740 0.136 0.000 1.900 303 C HN 0.737 nan 8.230 nan 0.000 0.520 304 L N -1.460 120.009 121.223 0.408 0.000 0.586 304 L HA -0.077 4.271 4.340 0.015 0.000 0.356 304 L C -2.231 174.730 176.870 0.152 0.000 1.004 304 L CA 0.060 54.983 54.840 0.139 0.000 1.223 304 L CB -1.201 40.878 42.059 0.033 0.000 0.012 304 L HN 0.149 nan 8.230 nan 0.000 0.092 305 P HA 0.127 nan 4.420 nan 0.000 0.271 305 P C -0.992 176.278 177.300 -0.050 0.000 1.216 305 P CA -0.109 62.999 63.100 0.013 0.000 0.771 305 P CB 1.128 32.838 31.700 0.017 0.000 0.864 306 R N 2.996 123.324 120.500 -0.287 0.000 2.428 306 R HA 0.367 4.716 4.340 0.015 0.000 0.294 306 R C -0.498 175.605 176.300 -0.329 0.000 1.000 306 R CA -0.474 55.334 56.100 -0.486 0.000 0.960 306 R CB 0.924 30.642 30.300 -0.971 0.000 1.076 306 R HN 0.433 nan 8.270 nan 0.000 0.475 307 K N 3.435 123.676 120.400 -0.266 0.000 2.238 307 K HA 0.402 4.731 4.320 0.015 0.000 0.239 307 K C -1.633 174.778 176.600 -0.314 0.000 0.987 307 K CA -1.941 54.191 56.287 -0.258 0.000 0.857 307 K CB 1.866 34.229 32.500 -0.228 0.000 1.154 307 K HN 0.319 nan 8.250 nan 0.000 0.439 308 P HA -0.108 nan 4.420 nan 0.000 0.223 308 P C 0.029 177.152 177.300 -0.294 0.000 1.151 308 P CA 1.186 64.139 63.100 -0.246 0.000 0.787 308 P CB 0.455 32.057 31.700 -0.163 0.000 0.788 309 E N 0.941 120.874 120.200 -0.444 0.000 2.031 309 E HA -0.187 4.171 4.350 0.015 0.000 0.193 309 E C 1.867 177.921 176.600 -0.911 0.000 0.994 309 E CA 1.464 57.416 56.400 -0.747 0.000 0.800 309 E CB -0.802 28.188 29.700 -1.183 0.000 0.752 309 E HN 0.360 nan 8.360 nan 0.000 0.447 310 E N -0.291 119.367 120.200 -0.904 0.000 2.208 310 E HA 0.048 4.407 4.350 0.015 0.000 0.193 310 E C 0.257 176.816 176.600 -0.069 0.000 0.988 310 E CA 0.348 56.470 56.400 -0.463 0.000 0.828 310 E CB 0.109 29.628 29.700 -0.302 0.000 0.763 310 E HN 0.093 nan 8.360 nan 0.000 0.478 311 V N 1.387 121.241 119.914 -0.100 0.000 2.969 311 V HA 0.279 4.407 4.120 0.015 0.000 0.304 311 V C -1.802 174.225 176.094 -0.113 0.000 1.192 311 V CA -0.992 61.275 62.300 -0.054 0.000 0.962 311 V CB 2.228 34.086 31.823 0.059 0.000 1.045 311 V HN 0.165 nan 8.190 nan 0.000 0.428 312 D N 3.091 123.435 120.400 -0.093 0.000 2.423 312 D HA 0.290 4.939 4.640 0.015 0.000 0.255 312 D C 0.450 176.738 176.300 -0.021 0.000 1.174 312 D CA -0.267 53.697 54.000 -0.060 0.000 1.008 312 D CB 0.787 41.569 40.800 -0.030 0.000 1.101 312 D HN 0.444 nan 8.370 nan 0.000 0.516 313 D N -0.693 119.740 120.400 0.054 0.000 2.178 313 D HA -0.137 4.511 4.640 0.015 0.000 0.202 313 D C 1.485 177.932 176.300 0.245 0.000 0.974 313 D CA 0.827 54.960 54.000 0.221 0.000 0.841 313 D CB -0.036 40.933 40.800 0.282 0.000 0.953 313 D HN 0.647 nan 8.370 nan 0.000 0.478 314 E N 0.194 120.468 120.200 0.124 0.000 2.110 314 E HA -0.124 4.235 4.350 0.015 0.000 0.193 314 E C 1.941 178.595 176.600 0.090 0.000 0.988 314 E CA 0.652 57.118 56.400 0.110 0.000 0.804 314 E CB 0.310 30.048 29.700 0.064 0.000 0.745 314 E HN 0.043 nan 8.360 nan 0.000 0.458 315 V N 0.440 120.352 119.914 -0.004 0.000 2.346 315 V HA -0.178 3.951 4.120 0.015 0.000 0.244 315 V C 1.991 177.958 176.094 -0.211 0.000 1.037 315 V CA 1.466 63.700 62.300 -0.109 0.000 1.029 315 V CB -0.544 31.073 31.823 -0.344 0.000 0.663 315 V HN 0.304 nan 8.190 nan 0.000 0.454 316 F N 0.324 120.036 119.950 -0.396 0.000 2.161 316 F HA -0.225 4.311 4.527 0.015 0.000 0.300 316 F C 1.837 177.444 175.800 -0.321 0.000 1.089 316 F CA 1.775 59.529 58.000 -0.410 0.000 1.282 316 F CB -0.166 38.547 39.000 -0.478 0.000 1.010 316 F HN 0.231 nan 8.300 nan 0.000 0.485 317 Y N -0.708 119.669 120.300 0.130 0.000 2.524 317 Y HA 0.225 4.783 4.550 0.014 0.000 0.266 317 Y C 1.239 177.164 175.900 0.042 0.000 1.180 317 Y CA -0.171 57.984 58.100 0.092 0.000 1.244 317 Y CB -0.307 38.254 38.460 0.169 0.000 1.125 317 Y HN -0.138 nan 8.280 nan 0.000 0.524 318 S N 2.299 118.070 115.700 0.118 0.000 2.563 318 S HA -0.011 4.467 4.470 0.015 0.000 0.284 318 S C -1.012 173.599 174.600 0.018 0.000 1.331 318 S CA -1.125 57.120 58.200 0.076 0.000 1.047 318 S CB 0.667 63.918 63.200 0.086 0.000 0.859 318 S HN 0.168 nan 8.310 nan 0.000 0.514 319 P HA -0.097 nan 4.420 nan 0.000 0.223 319 P C 0.749 177.970 177.300 -0.131 0.000 1.144 319 P CA 0.932 64.005 63.100 -0.046 0.000 0.783 319 P CB 0.052 31.729 31.700 -0.038 0.000 0.771 320 R N -0.482 119.873 120.500 -0.243 0.000 2.276 320 R HA 0.119 4.468 4.340 0.015 0.000 0.196 320 R C 1.128 177.270 176.300 -0.264 0.000 0.961 320 R CA 0.179 56.014 56.100 -0.441 0.000 1.024 320 R CB -0.501 29.168 30.300 -1.052 0.000 0.940 320 R HN 0.124 nan 8.270 nan 0.000 0.480 321 S N 1.285 116.923 115.700 -0.103 0.000 2.481 321 S HA 0.201 4.680 4.470 0.015 0.000 0.276 321 S C 0.911 175.459 174.600 -0.088 0.000 1.247 321 S CA -0.406 57.797 58.200 0.004 0.000 1.053 321 S CB 0.393 63.563 63.200 -0.050 0.000 0.925 321 S HN 0.201 nan 8.310 nan 0.000 0.491 322 L N 5.759 126.916 121.223 -0.109 0.000 2.741 322 L HA 0.182 4.531 4.340 0.015 0.000 0.237 322 L C 1.749 178.512 176.870 -0.179 0.000 1.178 322 L CA -0.153 54.606 54.840 -0.134 0.000 0.973 322 L CB -0.084 41.886 42.059 -0.149 0.000 1.255 322 L HN 0.525 nan 8.230 nan 0.000 0.498 323 V N 0.267 119.985 119.914 -0.327 0.000 2.282 323 V HA -0.325 3.804 4.120 0.015 0.000 0.249 323 V C 2.106 177.855 176.094 -0.574 0.000 1.057 323 V CA 2.425 64.391 62.300 -0.557 0.000 1.032 323 V CB -0.416 30.821 31.823 -0.976 0.000 0.645 323 V HN 0.389 nan 8.190 nan 0.000 0.447 324 F N -0.766 119.125 119.950 -0.097 0.000 2.270 324 F HA 0.037 4.572 4.527 0.013 0.000 0.295 324 F C 0.060 175.862 175.800 0.002 0.000 1.087 324 F CA 0.776 58.757 58.000 -0.031 0.000 1.365 324 F CB -1.732 37.257 39.000 -0.018 0.000 1.056 324 F HN 0.287 nan 8.300 nan 0.000 0.506 325 P HA -0.228 nan 4.420 nan 0.000 0.215 325 P C 1.397 178.742 177.300 0.075 0.000 1.153 325 P CA 1.641 64.800 63.100 0.099 0.000 0.853 325 P CB -0.055 31.684 31.700 0.066 0.000 0.788 326 E N -0.245 119.961 120.200 0.010 0.000 2.038 326 E HA -0.223 4.135 4.350 0.015 0.000 0.195 326 E C 1.946 178.553 176.600 0.012 0.000 1.000 326 E CA 1.418 57.815 56.400 -0.005 0.000 0.803 326 E CB -0.567 29.092 29.700 -0.070 0.000 0.750 326 E HN 0.068 nan 8.360 nan 0.000 0.448 327 A N 1.255 124.078 122.820 0.006 0.000 1.902 327 A HA -0.252 4.077 4.320 0.015 0.000 0.217 327 A C 2.093 179.714 177.584 0.061 0.000 1.181 327 A CA 1.746 53.806 52.037 0.038 0.000 0.623 327 A CB -0.669 18.377 19.000 0.077 0.000 0.818 327 A HN 0.493 nan 8.150 nan 0.000 0.443 328 E N -0.003 120.257 120.200 0.101 0.000 2.085 328 E HA -0.235 4.124 4.350 0.015 0.000 0.194 328 E C 1.242 177.902 176.600 0.099 0.000 0.994 328 E CA 1.321 57.785 56.400 0.105 0.000 0.801 328 E CB -0.183 29.631 29.700 0.191 0.000 0.743 328 E HN 0.532 nan 8.360 nan 0.000 0.453 329 N N 0.581 119.377 118.700 0.159 0.000 2.573 329 N HA -0.079 4.670 4.740 0.015 0.000 0.187 329 N C 1.399 176.960 175.510 0.084 0.000 1.107 329 N CA 0.327 53.502 53.050 0.207 0.000 0.918 329 N CB -0.100 38.496 38.487 0.183 0.000 0.966 329 N HN 0.144 nan 8.380 nan 0.000 0.448 330 R N 0.972 121.479 120.500 0.011 0.000 2.120 330 R HA -0.088 4.261 4.340 0.015 0.000 0.234 330 R C 2.004 178.261 176.300 -0.072 0.000 1.123 330 R CA 0.837 56.921 56.100 -0.026 0.000 0.975 330 R CB -0.271 30.018 30.300 -0.018 0.000 0.866 330 R HN 0.386 nan 8.270 nan 0.000 0.446 331 K N -0.197 120.090 120.400 -0.189 0.000 2.007 331 K HA -0.134 4.194 4.320 0.015 0.000 0.206 331 K C 2.014 178.383 176.600 -0.385 0.000 1.047 331 K CA 1.289 57.350 56.287 -0.376 0.000 0.937 331 K CB -0.194 31.913 32.500 -0.655 0.000 0.718 331 K HN 0.106 nan 8.250 nan 0.000 0.438 332 W N 1.080 122.395 121.300 0.026 0.000 2.363 332 W HA -0.165 4.505 4.660 0.017 0.000 0.296 332 W C 2.465 178.996 176.519 0.018 0.000 1.212 332 W CA 1.376 58.735 57.345 0.023 0.000 1.260 332 W CB -0.600 28.882 29.460 0.036 0.000 1.131 332 W HN 0.291 nan 8.180 nan 0.000 0.530 333 T N -1.650 113.005 114.554 0.168 0.000 2.896 333 T HA -0.161 4.198 4.350 0.015 0.000 0.263 333 T C 1.720 176.446 174.700 0.044 0.000 1.050 333 T CA 1.050 63.207 62.100 0.095 0.000 1.140 333 T CB -0.594 68.305 68.868 0.051 0.000 0.877 333 T HN -0.003 nan 8.240 nan 0.000 0.457 334 I N 1.139 121.720 120.570 0.018 0.000 2.493 334 I HA 0.109 4.287 4.170 0.015 0.000 0.254 334 I C 2.315 178.461 176.117 0.048 0.000 1.160 334 I CA 0.802 62.119 61.300 0.028 0.000 1.445 334 I CB -0.532 37.485 38.000 0.029 0.000 1.086 334 I HN 0.240 nan 8.210 nan 0.000 0.433 335 M N -0.294 119.324 119.600 0.032 0.000 2.086 335 M HA -0.203 4.286 4.480 0.015 0.000 0.261 335 M C 2.308 178.631 176.300 0.039 0.000 1.067 335 M CA 2.074 57.392 55.300 0.029 0.000 1.116 335 M CB -0.532 32.090 32.600 0.036 0.000 1.348 335 M HN 0.349 nan 8.290 nan 0.000 0.407 336 A N -0.439 122.420 122.820 0.064 0.000 1.930 336 A HA -0.086 4.243 4.320 0.015 0.000 0.217 336 A C 2.226 179.841 177.584 0.050 0.000 1.175 336 A CA 1.393 53.460 52.037 0.050 0.000 0.627 336 A CB -0.945 18.086 19.000 0.052 0.000 0.815 336 A HN 0.290 nan 8.150 nan 0.000 0.443 337 V N 0.062 120.003 119.914 0.045 0.000 2.255 337 V HA -0.313 3.816 4.120 0.015 0.000 0.247 337 V C 2.713 178.855 176.094 0.080 0.000 1.051 337 V CA 2.167 64.494 62.300 0.044 0.000 1.018 337 V CB -0.627 31.208 31.823 0.020 0.000 0.641 337 V HN 0.512 nan 8.190 nan 0.000 0.445 338 M N -0.769 118.889 119.600 0.097 0.000 2.117 338 M HA -0.105 4.384 4.480 0.015 0.000 0.262 338 M C 2.233 178.585 176.300 0.087 0.000 1.065 338 M CA 1.540 56.922 55.300 0.136 0.000 1.114 338 M CB -1.222 31.509 32.600 0.218 0.000 1.361 338 M HN 0.264 nan 8.290 nan 0.000 0.408 339 V N 0.660 120.599 119.914 0.041 0.000 2.343 339 V HA -0.226 3.903 4.120 0.015 0.000 0.247 339 V C 2.552 178.708 176.094 0.104 0.000 1.051 339 V CA 2.046 64.364 62.300 0.030 0.000 1.036 339 V CB -1.001 30.813 31.823 -0.015 0.000 0.654 339 V HN 0.596 nan 8.190 nan 0.000 0.451 340 S N -0.436 115.346 115.700 0.138 0.000 2.436 340 S HA 0.029 4.508 4.470 0.015 0.000 0.228 340 S C 1.814 176.502 174.600 0.147 0.000 1.014 340 S CA 0.893 59.210 58.200 0.194 0.000 0.950 340 S CB -0.359 63.011 63.200 0.282 0.000 0.784 340 S HN 0.521 nan 8.310 nan 0.000 0.504 341 L N -0.053 121.246 121.223 0.127 0.000 2.446 341 L HA 0.307 4.656 4.340 0.015 0.000 0.219 341 L C 1.727 178.657 176.870 0.100 0.000 1.116 341 L CA 0.607 55.517 54.840 0.117 0.000 0.844 341 L CB -0.227 41.904 42.059 0.119 0.000 0.970 341 L HN 0.320 nan 8.230 nan 0.000 0.457 342 L N -1.412 119.869 121.223 0.097 0.000 2.817 342 L HA 0.182 4.531 4.340 0.015 0.000 0.248 342 L C 0.798 177.708 176.870 0.066 0.000 1.133 342 L CA 0.031 54.922 54.840 0.085 0.000 0.935 342 L CB 0.584 42.705 42.059 0.102 0.000 1.266 342 L HN 0.244 nan 8.230 nan 0.000 0.535 343 T N -5.793 108.804 114.554 0.072 0.000 2.804 343 T HA 0.321 4.680 4.350 0.015 0.000 0.290 343 T C -0.417 174.333 174.700 0.084 0.000 1.099 343 T CA -0.639 61.503 62.100 0.071 0.000 1.011 343 T CB 2.214 71.125 68.868 0.071 0.000 1.291 343 T HN -0.178 nan 8.240 nan 0.000 0.523 344 D N 0.290 120.739 120.400 0.081 0.000 2.525 344 D HA 0.154 4.803 4.640 0.015 0.000 0.229 344 D C -0.529 175.817 176.300 0.077 0.000 1.202 344 D CA -0.172 53.864 54.000 0.059 0.000 0.828 344 D CB -0.081 40.735 40.800 0.026 0.000 1.008 344 D HN 0.515 nan 8.370 nan 0.000 0.493 345 Y N 1.615 121.917 120.300 0.003 0.000 2.610 345 Y HA 0.058 4.617 4.550 0.015 0.000 0.332 345 Y C 0.055 175.955 175.900 0.001 0.000 1.201 345 Y CA 0.127 58.223 58.100 -0.007 0.000 1.465 345 Y CB 0.597 39.046 38.460 -0.018 0.000 1.283 345 Y HN -0.276 nan 8.280 nan 0.000 0.563 346 S N 8.327 123.564 115.700 -0.772 0.000 2.451 346 S HA 0.379 4.858 4.470 0.015 0.000 0.301 346 S C -2.642 171.377 174.600 -0.968 0.000 1.116 346 S CA -1.384 56.447 58.200 -0.617 0.000 1.093 346 S CB 1.179 64.164 63.200 -0.359 0.000 1.017 346 S HN 0.527 nan 8.310 nan 0.000 0.482 347 P HA 0.113 nan 4.420 nan 0.000 0.264 347 P C 0.157 177.333 177.300 -0.206 0.000 1.193 347 P CA 0.102 62.928 63.100 -0.456 0.000 0.763 347 P CB 0.387 31.616 31.700 -0.784 0.000 0.810 348 Q N 1.414 121.199 119.800 -0.024 0.000 2.269 348 Q HA 0.021 4.370 4.340 0.015 0.000 0.201 348 Q C 0.668 176.765 176.000 0.162 0.000 0.946 348 Q CA 0.083 55.929 55.803 0.072 0.000 0.877 348 Q CB -0.034 28.772 28.738 0.112 0.000 0.963 348 Q HN 0.356 nan 8.270 nan 0.000 0.472 349 L N 1.855 123.212 121.223 0.224 0.000 2.483 349 L HA -0.047 4.302 4.340 0.015 0.000 0.276 349 L C 0.308 177.361 176.870 0.306 0.000 1.213 349 L CA 0.571 55.535 54.840 0.207 0.000 0.843 349 L CB 0.499 42.684 42.059 0.211 0.000 1.107 349 L HN 0.080 nan 8.230 nan 0.000 0.487 350 Q N 4.108 123.945 119.800 0.061 0.000 2.330 350 Q HA -0.013 4.336 4.340 0.015 0.000 0.279 350 Q C -0.211 175.622 176.000 -0.277 0.000 1.024 350 Q CA 0.004 55.773 55.803 -0.056 0.000 0.900 350 Q CB 0.496 29.157 28.738 -0.129 0.000 1.221 350 Q HN 0.505 nan 8.270 nan 0.000 0.396 351 K N 5.186 125.159 120.400 -0.712 0.000 2.472 351 K HA 0.075 4.403 4.320 0.015 0.000 0.280 351 K C -2.212 173.962 176.600 -0.710 0.000 1.028 351 K CA -1.159 54.326 56.287 -1.338 0.000 1.045 351 K CB 0.271 31.882 32.500 -1.482 0.000 0.902 351 K HN 0.444 nan 8.250 nan 0.000 0.478 352 P HA -0.044 nan 4.420 nan 0.000 0.268 352 P C -1.095 175.686 177.300 -0.864 0.000 1.208 352 P CA 0.008 62.702 63.100 -0.676 0.000 0.777 352 P CB 0.445 31.721 31.700 -0.705 0.000 0.875 353 K N 2.929 122.965 120.400 -0.607 0.000 2.349 353 K HA 0.244 4.572 4.320 0.015 0.000 0.289 353 K C -0.776 175.518 176.600 -0.510 0.000 1.064 353 K CA -0.030 55.997 56.287 -0.433 0.000 0.947 353 K CB -0.135 32.224 32.500 -0.234 0.000 1.007 353 K HN 0.277 nan 8.250 nan 0.000 0.478 354 F N 0.000 119.950 119.950 -0.000 0.000 2.286 354 F HA 0.000 4.536 4.527 0.015 0.000 0.279 354 F CA 0.000 58.041 58.000 0.068 0.000 1.383 354 F CB 0.000 39.096 39.000 0.159 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574