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 2vdd_1_A DATA FIRST_RESID 23 DATA SEQUENCE ENLMQVYQQA RLSNPELRKS AADRDAAFEK INEARSPLLP QLGLGADYTY DATA SEQUENCE SNGYRDANGI NSNATSASLQ LTQSIFDMSK WRALTLQEKA AGIQDVTYQT DATA SEQUENCE DQQTLILNTA TAYFNVLNAI DVLSYTQAQK EAIYRQLDQT TQRFNVGLVA DATA SEQUENCE ITDVQNARAQ YDTVLANELT ARNNLDNAVE QLRQITGNYY PELAALNVEN DATA SEQUENCE FKTDKPQPVN ALLKEAEKRN LSLLQARLSQ DLAREQIRQA QDGHLPTLDL DATA SEQUENCE TASTGISDTS YSGSKTRGAA GTQYDDSNMG QNKVGLSFSL PIYQGGMVNS DATA SEQUENCE QVKQAQYNFV GASEQLESAH RSVVQTVRSS FNNINASISS INAYKQAVVS DATA SEQUENCE AQSSLDAMEA GFSVGTETIV DVLDATTTLY NAKQELANAR YNYLINQLNI DATA SEQUENCE KSALGTLNEQ DLLALNNALS KPVSTNPEL 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.637 176.600 0.062 0.000 1.382 23 E CA 0.000 56.451 56.400 0.085 0.000 0.976 23 E CB 0.000 29.759 29.700 0.099 0.000 0.812 24 N N 0.483 119.205 118.700 0.037 0.000 2.264 24 N HA 0.169 4.908 4.740 -0.003 0.000 0.288 24 N C 0.442 175.842 175.510 -0.184 0.000 1.094 24 N CA -0.352 52.698 53.050 -0.000 0.000 0.817 24 N CB 1.311 39.794 38.487 -0.007 0.000 1.604 24 N HN -0.033 nan 8.380 nan 0.000 0.473 25 L N 2.998 123.886 121.223 -0.559 0.000 2.010 25 L HA -0.139 4.199 4.340 -0.003 0.000 0.219 25 L C 1.894 178.531 176.870 -0.388 0.000 1.077 25 L CA 2.238 56.509 54.840 -0.948 0.000 0.773 25 L CB -0.833 40.531 42.059 -1.159 0.000 0.892 25 L HN 0.909 nan 8.230 nan 0.000 0.436 26 M N -0.664 118.801 119.600 -0.224 0.000 2.067 26 M HA -0.235 4.244 4.480 -0.003 0.000 0.260 26 M C 2.259 178.568 176.300 0.016 0.000 1.069 26 M CA 1.926 57.184 55.300 -0.071 0.000 1.117 26 M CB -0.545 32.024 32.600 -0.052 0.000 1.334 26 M HN 0.417 nan 8.290 nan 0.000 0.407 27 Q N -0.999 118.796 119.800 -0.010 0.000 2.135 27 Q HA -0.174 4.164 4.340 -0.003 0.000 0.204 27 Q C 2.049 178.077 176.000 0.048 0.000 0.981 27 Q CA 1.947 57.768 55.803 0.031 0.000 0.856 27 Q CB -0.497 28.264 28.738 0.039 0.000 0.902 27 Q HN 0.452 nan 8.270 nan 0.000 0.425 28 V N 0.078 119.982 119.914 -0.017 0.000 2.237 28 V HA -0.292 3.827 4.120 -0.003 0.000 0.245 28 V C 1.936 178.050 176.094 0.033 0.000 1.046 28 V CA 2.073 64.346 62.300 -0.045 0.000 1.007 28 V CB -0.728 30.939 31.823 -0.259 0.000 0.638 28 V HN 0.407 nan 8.190 nan 0.000 0.445 29 Y N 0.991 121.230 120.300 -0.102 0.000 2.151 29 Y HA -0.304 4.245 4.550 -0.003 0.000 0.284 29 Y C 2.697 178.583 175.900 -0.024 0.000 1.166 29 Y CA 1.972 60.031 58.100 -0.068 0.000 1.163 29 Y CB -0.301 38.099 38.460 -0.101 0.000 0.974 29 Y HN 0.275 nan 8.280 nan 0.000 0.511 30 Q N 0.418 120.206 119.800 -0.020 0.000 2.077 30 Q HA -0.289 4.049 4.340 -0.003 0.000 0.206 30 Q C 2.191 178.116 176.000 -0.125 0.000 0.989 30 Q CA 2.410 58.164 55.803 -0.082 0.000 0.853 30 Q CB -0.560 28.193 28.738 0.024 0.000 0.907 30 Q HN 0.701 nan 8.270 nan 0.000 0.418 31 Q N -0.034 119.740 119.800 -0.043 0.000 2.079 31 Q HA -0.044 4.294 4.340 -0.003 0.000 0.200 31 Q C 2.134 178.101 176.000 -0.056 0.000 0.974 31 Q CA 1.238 57.033 55.803 -0.015 0.000 0.840 31 Q CB -0.226 28.555 28.738 0.072 0.000 0.898 31 Q HN 0.402 nan 8.270 nan 0.000 0.430 32 A N 1.415 124.188 122.820 -0.079 0.000 1.908 32 A HA -0.243 4.076 4.320 -0.003 0.000 0.218 32 A C 2.054 179.530 177.584 -0.179 0.000 1.181 32 A CA 1.616 53.596 52.037 -0.096 0.000 0.627 32 A CB -0.552 18.405 19.000 -0.072 0.000 0.818 32 A HN 0.229 nan 8.150 nan 0.000 0.445 33 R N -0.137 120.142 120.500 -0.368 0.000 2.096 33 R HA -0.141 4.197 4.340 -0.003 0.000 0.235 33 R C 1.918 178.122 176.300 -0.161 0.000 1.127 33 R CA 1.799 57.683 56.100 -0.360 0.000 0.968 33 R CB -0.452 29.486 30.300 -0.603 0.000 0.861 33 R HN 0.590 nan 8.270 nan 0.000 0.440 34 L N -1.188 119.960 121.223 -0.125 0.000 2.552 34 L HA 0.140 4.479 4.340 -0.003 0.000 0.227 34 L C 1.178 178.027 176.870 -0.035 0.000 1.146 34 L CA 1.248 56.051 54.840 -0.062 0.000 0.858 34 L CB 0.332 42.362 42.059 -0.049 0.000 0.969 34 L HN 0.092 nan 8.230 nan 0.000 0.451 35 S N -2.667 113.011 115.700 -0.037 0.000 3.067 35 S HA 0.146 4.615 4.470 -0.003 0.000 0.253 35 S C 0.225 174.820 174.600 -0.008 0.000 0.942 35 S CA -0.645 57.545 58.200 -0.016 0.000 1.197 35 S CB -1.088 62.104 63.200 -0.013 0.000 1.143 35 S HN 0.445 nan 8.310 nan 0.000 0.638 36 N N 2.913 121.605 118.700 -0.013 0.000 2.431 36 N HA 0.163 4.901 4.740 -0.003 0.000 0.265 36 N C -1.940 173.581 175.510 0.020 0.000 1.184 36 N CA -1.181 51.871 53.050 0.003 0.000 0.943 36 N CB 1.282 39.767 38.487 -0.002 0.000 1.080 36 N HN 0.110 nan 8.380 nan 0.000 0.477 37 P HA -0.009 nan 4.420 nan 0.000 0.222 37 P C 0.413 177.734 177.300 0.035 0.000 1.153 37 P CA 0.989 64.103 63.100 0.024 0.000 0.798 37 P CB 0.408 32.120 31.700 0.019 0.000 0.796 38 E N -0.379 119.844 120.200 0.039 0.000 2.077 38 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 38 E C 1.831 178.474 176.600 0.072 0.000 0.989 38 E CA 0.843 57.272 56.400 0.048 0.000 0.800 38 E CB -1.004 28.722 29.700 0.043 0.000 0.746 38 E HN 0.104 nan 8.360 nan 0.000 0.452 39 L N 0.629 121.899 121.223 0.079 0.000 2.109 39 L HA -0.039 4.299 4.340 -0.003 0.000 0.207 39 L C 1.901 178.875 176.870 0.172 0.000 1.086 39 L CA 1.624 56.544 54.840 0.132 0.000 0.760 39 L CB -0.045 42.073 42.059 0.097 0.000 0.910 39 L HN -0.098 nan 8.230 nan 0.000 0.437 40 R N -0.654 119.903 120.500 0.095 0.000 2.090 40 R HA -0.149 4.190 4.340 -0.003 0.000 0.228 40 R C 2.205 178.526 176.300 0.035 0.000 1.110 40 R CA 1.209 57.345 56.100 0.060 0.000 0.973 40 R CB -0.214 30.105 30.300 0.031 0.000 0.869 40 R HN 0.198 nan 8.270 nan 0.000 0.440 41 K N 0.547 120.973 120.400 0.042 0.000 2.032 41 K HA -0.116 4.203 4.320 -0.003 0.000 0.209 41 K C 2.098 178.720 176.600 0.036 0.000 1.048 41 K CA 2.026 58.332 56.287 0.031 0.000 0.927 41 K CB -0.541 31.980 32.500 0.035 0.000 0.712 41 K HN -0.044 nan 8.250 nan 0.000 0.441 42 S N -0.535 115.216 115.700 0.086 0.000 2.359 42 S HA -0.159 4.310 4.470 -0.003 0.000 0.224 42 S C 1.948 176.551 174.600 0.006 0.000 1.035 42 S CA 1.452 59.733 58.200 0.134 0.000 1.018 42 S CB -0.653 62.719 63.200 0.286 0.000 0.876 42 S HN 0.520 nan 8.310 nan 0.000 0.448 43 A N 0.806 123.555 122.820 -0.117 0.000 1.972 43 A HA 0.198 4.517 4.320 -0.003 0.000 0.219 43 A C 2.326 179.748 177.584 -0.270 0.000 1.169 43 A CA 1.766 53.492 52.037 -0.519 0.000 0.635 43 A CB -1.028 17.756 19.000 -0.359 0.000 0.810 43 A HN 0.696 nan 8.150 nan 0.000 0.446 44 A N -0.318 122.432 122.820 -0.116 0.000 2.016 44 A HA -0.053 4.266 4.320 -0.003 0.000 0.217 44 A C 1.673 179.233 177.584 -0.039 0.000 1.162 44 A CA 1.580 53.579 52.037 -0.065 0.000 0.662 44 A CB -0.359 18.623 19.000 -0.031 0.000 0.812 44 A HN 0.419 nan 8.150 nan 0.000 0.450 45 D N -0.449 119.933 120.400 -0.030 0.000 2.117 45 D HA -0.124 4.514 4.640 -0.003 0.000 0.198 45 D C 2.065 178.373 176.300 0.013 0.000 0.982 45 D CA 1.103 55.103 54.000 0.000 0.000 0.828 45 D CB -0.315 40.498 40.800 0.021 0.000 0.967 45 D HN 0.486 nan 8.370 nan 0.000 0.464 46 R N 0.698 121.191 120.500 -0.013 0.000 2.081 46 R HA -0.146 4.193 4.340 -0.003 0.000 0.235 46 R C 1.172 177.575 176.300 0.172 0.000 1.131 46 R CA 1.514 57.658 56.100 0.073 0.000 0.960 46 R CB 0.044 30.315 30.300 -0.050 0.000 0.856 46 R HN 0.047 nan 8.270 nan 0.000 0.436 47 D N 0.326 120.747 120.400 0.036 0.000 2.097 47 D HA -0.110 4.528 4.640 -0.003 0.000 0.197 47 D C 1.779 178.134 176.300 0.093 0.000 0.984 47 D CA 1.552 55.582 54.000 0.051 0.000 0.826 47 D CB -0.367 40.415 40.800 -0.029 0.000 0.973 47 D HN 0.375 nan 8.370 nan 0.000 0.460 48 A N 1.207 124.057 122.820 0.050 0.000 1.902 48 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 48 A C 2.331 179.940 177.584 0.043 0.000 1.181 48 A CA 2.378 54.438 52.037 0.038 0.000 0.623 48 A CB -0.865 18.144 19.000 0.015 0.000 0.818 48 A HN 0.230 nan 8.150 nan 0.000 0.443 49 A N -1.049 121.794 122.820 0.039 0.000 1.892 49 A HA -0.121 4.198 4.320 -0.003 0.000 0.218 49 A C 1.996 179.541 177.584 -0.064 0.000 1.188 49 A CA 1.776 53.795 52.037 -0.030 0.000 0.631 49 A CB -0.854 18.106 19.000 -0.067 0.000 0.822 49 A HN 0.489 nan 8.150 nan 0.000 0.447 50 F N -0.338 119.605 119.950 -0.012 0.000 2.186 50 F HA -0.085 4.441 4.527 -0.002 0.000 0.299 50 F C 2.382 178.178 175.800 -0.007 0.000 1.090 50 F CA 1.675 59.671 58.000 -0.007 0.000 1.307 50 F CB -0.177 38.816 39.000 -0.011 0.000 1.019 50 F HN 0.353 nan 8.300 nan 0.000 0.489 51 E N 0.971 121.267 120.200 0.159 0.000 2.150 51 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 51 E C 1.958 178.585 176.600 0.044 0.000 0.985 51 E CA 1.174 57.625 56.400 0.085 0.000 0.814 51 E CB -0.293 29.440 29.700 0.055 0.000 0.752 51 E HN 0.234 nan 8.360 nan 0.000 0.466 52 K N 0.060 120.474 120.400 0.023 0.000 2.360 52 K HA -0.069 4.249 4.320 -0.003 0.000 0.201 52 K C 1.767 178.361 176.600 -0.009 0.000 1.046 52 K CA 0.952 57.237 56.287 -0.003 0.000 0.945 52 K CB -0.169 32.320 32.500 -0.019 0.000 0.750 52 K HN 0.245 nan 8.250 nan 0.000 0.464 53 I N 1.370 121.940 120.570 0.000 0.000 2.361 53 I HA -0.308 3.860 4.170 -0.003 0.000 0.251 53 I C 1.601 177.724 176.117 0.010 0.000 1.133 53 I CA 0.904 62.207 61.300 0.004 0.000 1.413 53 I CB -0.279 37.739 38.000 0.028 0.000 1.073 53 I HN 0.225 nan 8.210 nan 0.000 0.424 54 N N 0.490 119.200 118.700 0.017 0.000 2.270 54 N HA -0.190 4.548 4.740 -0.003 0.000 0.181 54 N C 1.749 177.253 175.510 -0.010 0.000 1.016 54 N CA 1.004 54.059 53.050 0.008 0.000 0.870 54 N CB -0.203 38.292 38.487 0.015 0.000 0.979 54 N HN 0.463 nan 8.380 nan 0.000 0.431 55 E N 0.578 120.771 120.200 -0.012 0.000 2.152 55 E HA -0.008 4.340 4.350 -0.003 0.000 0.192 55 E C 1.648 178.227 176.600 -0.036 0.000 0.983 55 E CA 0.685 57.071 56.400 -0.023 0.000 0.818 55 E CB 0.085 29.774 29.700 -0.019 0.000 0.758 55 E HN 0.306 nan 8.360 nan 0.000 0.467 56 A N 0.979 123.779 122.820 -0.033 0.000 1.968 56 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 56 A C 2.110 179.654 177.584 -0.067 0.000 1.169 56 A CA 1.018 53.029 52.037 -0.044 0.000 0.638 56 A CB -0.298 18.684 19.000 -0.030 0.000 0.812 56 A HN 0.118 nan 8.150 nan 0.000 0.446 57 R N -0.407 120.058 120.500 -0.057 0.000 2.153 57 R HA -0.056 4.282 4.340 -0.003 0.000 0.218 57 R C 2.365 178.597 176.300 -0.114 0.000 1.072 57 R CA 1.182 57.230 56.100 -0.088 0.000 0.990 57 R CB -0.254 30.023 30.300 -0.038 0.000 0.889 57 R HN 0.506 nan 8.270 nan 0.000 0.452 58 S N 1.052 116.704 115.700 -0.079 0.000 2.390 58 S HA -0.121 4.347 4.470 -0.003 0.000 0.234 58 S C -0.931 173.609 174.600 -0.101 0.000 1.063 58 S CA 1.809 59.964 58.200 -0.074 0.000 1.108 58 S CB -0.862 62.305 63.200 -0.054 0.000 0.975 58 S HN 0.278 nan 8.310 nan 0.000 0.442 59 P HA 0.016 nan 4.420 nan 0.000 0.223 59 P C 1.082 178.269 177.300 -0.188 0.000 1.144 59 P CA 0.863 63.878 63.100 -0.141 0.000 0.783 59 P CB -0.152 31.459 31.700 -0.147 0.000 0.771 60 L N -2.835 118.237 121.223 -0.252 0.000 2.418 60 L HA 0.009 4.347 4.340 -0.003 0.000 0.218 60 L C 0.854 177.621 176.870 -0.171 0.000 1.125 60 L CA 0.193 54.841 54.840 -0.320 0.000 0.835 60 L CB -0.407 41.311 42.059 -0.568 0.000 0.953 60 L HN -0.009 nan 8.230 nan 0.000 0.454 61 L N -0.833 120.320 121.223 -0.117 0.000 2.431 61 L HA 0.413 4.751 4.340 -0.003 0.000 0.260 61 L C -2.044 174.796 176.870 -0.049 0.000 1.098 61 L CA -2.007 52.796 54.840 -0.062 0.000 0.800 61 L CB -0.275 41.757 42.059 -0.045 0.000 1.210 61 L HN -0.274 nan 8.230 nan 0.000 0.465 62 P HA 0.149 nan 4.420 nan 0.000 0.272 62 P C -1.376 175.909 177.300 -0.026 0.000 1.223 62 P CA -0.335 62.751 63.100 -0.023 0.000 0.784 62 P CB 0.397 32.091 31.700 -0.010 0.000 0.923 63 Q N 1.728 121.513 119.800 -0.025 0.000 2.339 63 Q HA 0.447 4.785 4.340 -0.003 0.000 0.268 63 Q C -1.088 174.902 176.000 -0.017 0.000 1.027 63 Q CA -0.693 55.096 55.803 -0.024 0.000 0.759 63 Q CB 1.966 30.686 28.738 -0.030 0.000 1.244 63 Q HN 0.338 nan 8.270 nan 0.000 0.464 64 L N 1.472 122.687 121.223 -0.014 0.000 2.307 64 L HA 0.849 5.188 4.340 -0.003 0.000 0.284 64 L C -0.246 176.618 176.870 -0.009 0.000 1.023 64 L CA -0.017 54.818 54.840 -0.009 0.000 0.810 64 L CB 1.927 43.982 42.059 -0.007 0.000 1.231 64 L HN 0.679 nan 8.230 nan 0.000 0.423 65 G N 4.168 112.964 108.800 -0.007 0.000 2.768 65 G HA2 0.490 4.448 3.960 -0.003 0.000 0.297 65 G HA3 0.490 4.448 3.960 -0.003 0.000 0.297 65 G C -2.422 172.476 174.900 -0.004 0.000 1.430 65 G CA -0.627 44.469 45.100 -0.006 0.000 1.030 65 G HN 0.667 nan 8.290 nan 0.000 0.553 66 L N 2.014 123.236 121.223 -0.002 0.000 2.307 66 L HA 0.938 5.276 4.340 -0.003 0.000 0.284 66 L C 0.289 177.160 176.870 0.002 0.000 1.023 66 L CA -0.167 54.673 54.840 0.000 0.000 0.810 66 L CB 1.813 43.872 42.059 0.001 0.000 1.231 66 L HN 0.786 nan 8.230 nan 0.000 0.423 67 G N 3.221 112.024 108.800 0.004 0.000 2.563 67 G HA2 0.845 4.803 3.960 -0.003 0.000 0.302 67 G HA3 0.845 4.803 3.960 -0.003 0.000 0.302 67 G C -1.860 173.047 174.900 0.012 0.000 1.301 67 G CA -0.248 44.856 45.100 0.007 0.000 0.965 67 G HN 0.975 nan 8.290 nan 0.000 0.480 68 A N 0.913 123.744 122.820 0.018 0.000 2.539 68 A HA 0.866 5.184 4.320 -0.003 0.000 0.296 68 A C -1.646 175.963 177.584 0.041 0.000 1.073 68 A CA -0.698 51.356 52.037 0.027 0.000 0.700 68 A CB 2.133 21.148 19.000 0.026 0.000 1.296 68 A HN 0.539 nan 8.150 nan 0.000 0.405 69 D N -0.209 120.226 120.400 0.058 0.000 2.947 69 D HA 0.440 5.079 4.640 -0.003 0.000 0.224 69 D C -2.090 174.294 176.300 0.140 0.000 1.230 69 D CA 0.141 54.186 54.000 0.074 0.000 0.871 69 D CB 2.282 43.104 40.800 0.037 0.000 1.671 69 D HN 0.489 nan 8.370 nan 0.000 0.507 70 Y N 0.666 120.972 120.300 0.009 0.000 2.425 70 Y HA 0.480 5.029 4.550 -0.002 0.000 0.344 70 Y C -1.294 174.623 175.900 0.027 0.000 0.969 70 Y CA -0.227 57.882 58.100 0.016 0.000 1.052 70 Y CB 2.039 40.510 38.460 0.017 0.000 1.215 70 Y HN 0.125 nan 8.280 nan 0.000 0.451 71 T N 6.744 120.903 114.554 -0.658 0.000 2.949 71 T HA 0.186 4.534 4.350 -0.003 0.000 0.300 71 T C -2.060 172.241 174.700 -0.665 0.000 0.988 71 T CA -0.429 61.332 62.100 -0.565 0.000 0.993 71 T CB 0.306 69.024 68.868 -0.250 0.000 0.984 71 T HN 0.493 nan 8.240 nan 0.000 0.442 72 Y N 4.207 124.079 120.300 -0.713 0.000 2.434 72 Y HA 0.558 5.107 4.550 -0.002 0.000 0.341 72 Y C 0.300 176.095 175.900 -0.175 0.000 0.965 72 Y CA -1.039 56.848 58.100 -0.355 0.000 1.205 72 Y CB 0.450 38.806 38.460 -0.173 0.000 1.121 72 Y HN 0.645 nan 8.280 nan 0.000 0.507 73 S N 5.253 120.614 115.700 -0.565 0.000 2.690 73 S HA 0.496 4.965 4.470 -0.003 0.000 0.291 73 S C -0.820 173.366 174.600 -0.690 0.000 1.138 73 S CA -0.956 56.938 58.200 -0.510 0.000 1.013 73 S CB 1.590 64.635 63.200 -0.258 0.000 1.053 73 S HN 0.854 nan 8.310 nan 0.000 0.539 74 N N 0.624 119.073 118.700 -0.417 0.000 2.549 74 N HA 0.300 5.039 4.740 -0.003 0.000 0.290 74 N C -0.240 175.231 175.510 -0.065 0.000 1.122 74 N CA -0.554 52.340 53.050 -0.260 0.000 0.885 74 N CB 1.571 39.915 38.487 -0.239 0.000 1.455 74 N HN 0.899 nan 8.380 nan 0.000 0.521 75 G N 1.810 110.588 108.800 -0.036 0.000 2.507 75 G HA2 0.441 4.399 3.960 -0.003 0.000 0.271 75 G HA3 0.441 4.399 3.960 -0.003 0.000 0.271 75 G C -1.202 173.747 174.900 0.081 0.000 1.189 75 G CA -0.080 44.992 45.100 -0.047 0.000 0.859 75 G HN 0.636 nan 8.290 nan 0.000 0.542 76 Y N -1.510 118.777 120.300 -0.021 0.000 2.558 76 Y HA 0.747 5.296 4.550 -0.003 0.000 0.333 76 Y C -0.122 175.771 175.900 -0.012 0.000 1.125 76 Y CA -1.859 56.233 58.100 -0.014 0.000 1.039 76 Y CB 1.339 39.791 38.460 -0.014 0.000 1.331 76 Y HN 0.704 nan 8.280 nan 0.000 0.456 77 R N 4.066 124.658 120.500 0.153 0.000 1.592 77 R HA -0.165 4.173 4.340 -0.003 0.000 0.402 77 R C 0.315 176.618 176.300 0.003 0.000 1.261 77 R CA 0.989 57.139 56.100 0.083 0.000 0.987 77 R CB -0.723 29.657 30.300 0.134 0.000 3.043 77 R HN 1.300 nan 8.270 nan 0.000 0.493 78 D N 0.067 120.472 120.400 0.008 0.000 2.985 78 D HA -0.300 4.339 4.640 -0.003 0.000 0.202 78 D C -0.057 176.227 176.300 -0.026 0.000 1.163 78 D CA 2.275 56.270 54.000 -0.009 0.000 0.922 78 D CB -0.402 40.392 40.800 -0.010 0.000 1.019 78 D HN 0.732 nan 8.370 nan 0.000 0.366 79 A N -0.180 122.615 122.820 -0.042 0.000 3.201 79 A HA 0.453 4.772 4.320 -0.003 0.000 0.312 79 A C 0.753 178.316 177.584 -0.035 0.000 1.011 79 A CA 0.170 52.177 52.037 -0.051 0.000 0.987 79 A CB 0.190 19.142 19.000 -0.081 0.000 1.060 79 A HN 0.251 nan 8.150 nan 0.000 0.505 80 N N 0.953 119.654 118.700 0.002 0.000 2.349 80 N HA 0.069 4.807 4.740 -0.003 0.000 0.216 80 N C 1.847 177.381 175.510 0.040 0.000 1.025 80 N CA 1.694 54.769 53.050 0.042 0.000 1.074 80 N CB -0.321 38.201 38.487 0.058 0.000 1.323 80 N HN 0.266 nan 8.380 nan 0.000 0.560 81 G N 0.508 109.325 108.800 0.029 0.000 2.564 81 G HA2 -0.036 3.923 3.960 -0.003 0.000 0.216 81 G HA3 -0.036 3.923 3.960 -0.003 0.000 0.216 81 G C 0.623 175.537 174.900 0.023 0.000 1.124 81 G CA 0.635 45.750 45.100 0.025 0.000 0.764 81 G HN 0.574 nan 8.290 nan 0.000 0.550 82 I N -0.329 120.253 120.570 0.021 0.000 2.325 82 I HA 0.603 4.772 4.170 -0.003 0.000 0.291 82 I C -0.763 175.401 176.117 0.079 0.000 1.019 82 I CA -1.117 60.209 61.300 0.042 0.000 1.302 82 I CB 1.061 39.062 38.000 0.002 0.000 1.401 82 I HN 0.194 nan 8.210 nan 0.000 0.485 83 N N 3.620 122.400 118.700 0.133 0.000 2.598 83 N HA 0.701 5.440 4.740 -0.003 0.000 0.263 83 N C -1.340 174.243 175.510 0.122 0.000 1.254 83 N CA -0.768 52.339 53.050 0.094 0.000 0.863 83 N CB 2.010 40.506 38.487 0.016 0.000 1.586 83 N HN 0.742 nan 8.380 nan 0.000 0.491 84 S N 0.006 115.707 115.700 0.001 0.000 2.556 84 S HA 0.638 5.106 4.470 -0.003 0.000 0.271 84 S C -1.802 172.775 174.600 -0.038 0.000 1.135 84 S CA -1.005 57.146 58.200 -0.082 0.000 0.858 84 S CB 1.156 64.078 63.200 -0.463 0.000 1.114 84 S HN 0.838 nan 8.310 nan 0.000 0.468 85 N N 0.886 119.627 118.700 0.067 0.000 2.321 85 N HA 0.754 5.493 4.740 -0.003 0.000 0.299 85 N C -1.001 174.516 175.510 0.013 0.000 1.048 85 N CA -0.716 52.390 53.050 0.094 0.000 0.836 85 N CB 1.715 40.414 38.487 0.353 0.000 1.269 85 N HN 1.002 nan 8.380 nan 0.000 0.486 86 A N 0.887 123.678 122.820 -0.048 0.000 2.393 86 A HA 0.795 5.114 4.320 -0.003 0.000 0.306 86 A C -0.769 176.864 177.584 0.082 0.000 1.050 86 A CA -0.571 51.457 52.037 -0.015 0.000 0.724 86 A CB 1.103 20.054 19.000 -0.083 0.000 1.248 86 A HN 0.681 nan 8.150 nan 0.000 0.424 87 T N 1.264 115.887 114.554 0.115 0.000 2.908 87 T HA 0.842 5.190 4.350 -0.003 0.000 0.290 87 T C -0.193 174.548 174.700 0.068 0.000 1.034 87 T CA -0.256 61.930 62.100 0.144 0.000 1.010 87 T CB 1.574 70.528 68.868 0.143 0.000 1.068 87 T HN 1.496 nan 8.240 nan 0.000 0.481 88 S N -0.116 115.621 115.700 0.062 0.000 2.565 88 S HA 0.893 5.361 4.470 -0.003 0.000 0.269 88 S C -1.485 173.135 174.600 0.033 0.000 1.153 88 S CA -1.000 57.222 58.200 0.036 0.000 0.835 88 S CB 1.603 64.817 63.200 0.025 0.000 1.122 88 S HN 1.323 nan 8.310 nan 0.000 0.462 89 A N 0.769 123.602 122.820 0.022 0.000 2.594 89 A HA 0.977 5.295 4.320 -0.003 0.000 0.295 89 A C -0.531 177.060 177.584 0.012 0.000 1.071 89 A CA -0.266 51.781 52.037 0.017 0.000 0.685 89 A CB 1.413 20.421 19.000 0.014 0.000 1.285 89 A HN 2.332 nan 8.150 nan 0.000 0.405 90 S N 0.261 115.967 115.700 0.009 0.000 2.543 90 S HA 0.607 5.076 4.470 -0.003 0.000 0.274 90 S C -1.657 172.945 174.600 0.004 0.000 1.149 90 S CA -0.608 57.596 58.200 0.006 0.000 0.866 90 S CB 1.226 64.429 63.200 0.006 0.000 1.111 90 S HN 1.894 nan 8.310 nan 0.000 0.457 91 L N 1.912 123.137 121.223 0.003 0.000 2.280 91 L HA 0.677 5.016 4.340 -0.003 0.000 0.287 91 L C -0.593 176.277 176.870 0.000 0.000 1.023 91 L CA -0.004 54.837 54.840 0.001 0.000 0.819 91 L CB 1.034 43.094 42.059 0.001 0.000 1.212 91 L HN 0.877 nan 8.230 nan 0.000 0.420 92 Q N 3.434 123.233 119.800 -0.002 0.000 2.282 92 Q HA 0.651 4.989 4.340 -0.003 0.000 0.260 92 Q C -1.328 174.669 176.000 -0.005 0.000 0.964 92 Q CA -0.193 55.608 55.803 -0.004 0.000 0.880 92 Q CB 2.241 30.976 28.738 -0.005 0.000 1.286 92 Q HN 0.690 nan 8.270 nan 0.000 0.445 93 L N 1.918 123.138 121.223 -0.005 0.000 2.329 93 L HA 0.801 5.140 4.340 -0.003 0.000 0.279 93 L C -0.897 175.967 176.870 -0.010 0.000 1.014 93 L CA -0.070 54.766 54.840 -0.007 0.000 0.814 93 L CB 1.988 44.045 42.059 -0.003 0.000 1.257 93 L HN 0.769 nan 8.230 nan 0.000 0.424 94 T N 1.348 115.893 114.554 -0.016 0.000 2.900 94 T HA 0.746 5.095 4.350 -0.003 0.000 0.295 94 T C -0.915 173.770 174.700 -0.025 0.000 1.044 94 T CA -0.679 61.408 62.100 -0.021 0.000 0.995 94 T CB 1.779 70.630 68.868 -0.029 0.000 1.072 94 T HN 0.632 nan 8.240 nan 0.000 0.473 95 Q N 0.937 120.722 119.800 -0.026 0.000 2.281 95 Q HA 0.518 4.856 4.340 -0.003 0.000 0.263 95 Q C -1.365 174.615 176.000 -0.032 0.000 0.989 95 Q CA -0.315 55.474 55.803 -0.024 0.000 0.852 95 Q CB 2.351 31.087 28.738 -0.004 0.000 1.337 95 Q HN 0.792 nan 8.270 nan 0.000 0.418 96 S N 5.502 121.172 115.700 -0.049 0.000 2.464 96 S HA 0.344 4.813 4.470 -0.003 0.000 0.313 96 S C 1.063 175.658 174.600 -0.008 0.000 1.078 96 S CA -0.381 57.780 58.200 -0.065 0.000 1.096 96 S CB -0.225 62.910 63.200 -0.109 0.000 1.032 96 S HN 0.754 nan 8.310 nan 0.000 0.498 97 I N 3.640 124.219 120.570 0.016 0.000 2.099 97 I HA -0.043 4.125 4.170 -0.003 0.000 0.239 97 I C 0.433 176.735 176.117 0.308 0.000 1.066 97 I CA 1.071 62.455 61.300 0.139 0.000 1.324 97 I CB -0.135 37.954 38.000 0.149 0.000 1.037 97 I HN 0.703 nan 8.210 nan 0.000 0.401 98 F N -0.321 119.710 119.950 0.135 0.000 2.573 98 F HA 0.676 5.201 4.527 -0.003 0.000 0.316 98 F C -1.245 174.633 175.800 0.130 0.000 1.148 98 F CA -1.212 56.903 58.000 0.192 0.000 0.940 98 F CB 1.260 40.369 39.000 0.182 0.000 1.214 98 F HN -0.196 nan 8.300 nan 0.000 0.448 99 D N 5.691 126.263 120.400 0.287 0.000 2.613 99 D HA 0.189 4.828 4.640 -0.003 0.000 0.230 99 D C 0.235 176.697 176.300 0.270 0.000 1.365 99 D CA -0.332 53.760 54.000 0.153 0.000 0.976 99 D CB 1.765 42.548 40.800 -0.027 0.000 1.415 99 D HN 0.615 nan 8.370 nan 0.000 0.589 100 M N 1.495 121.266 119.600 0.286 0.000 2.229 100 M HA -0.082 4.397 4.480 -0.003 0.000 0.264 100 M C 1.830 178.256 176.300 0.211 0.000 1.063 100 M CA 0.902 56.385 55.300 0.304 0.000 1.114 100 M CB -0.786 31.933 32.600 0.198 0.000 1.387 100 M HN 0.262 nan 8.290 nan 0.000 0.420 101 S N 0.571 116.334 115.700 0.105 0.000 2.368 101 S HA -0.122 4.347 4.470 -0.003 0.000 0.225 101 S C 1.846 176.460 174.600 0.022 0.000 1.030 101 S CA 1.133 59.360 58.200 0.046 0.000 0.999 101 S CB -0.142 63.058 63.200 -0.000 0.000 0.844 101 S HN 0.483 nan 8.310 nan 0.000 0.459 102 K N -0.044 120.335 120.400 -0.035 0.000 2.097 102 K HA -0.104 4.215 4.320 -0.003 0.000 0.205 102 K C 1.861 178.364 176.600 -0.162 0.000 1.050 102 K CA 1.217 57.413 56.287 -0.152 0.000 0.938 102 K CB -0.211 32.122 32.500 -0.278 0.000 0.718 102 K HN 0.452 nan 8.250 nan 0.000 0.442 103 W N 1.546 122.855 121.300 0.015 0.000 2.379 103 W HA -0.079 4.579 4.660 -0.003 0.000 0.307 103 W C 2.391 178.915 176.519 0.008 0.000 1.200 103 W CA 0.231 57.586 57.345 0.017 0.000 1.297 103 W CB -0.056 29.419 29.460 0.026 0.000 1.140 103 W HN -0.064 nan 8.180 nan 0.000 0.507 104 R N 0.373 121.011 120.500 0.229 0.000 2.105 104 R HA -0.135 4.203 4.340 -0.003 0.000 0.239 104 R C 2.157 178.502 176.300 0.075 0.000 1.135 104 R CA 1.524 57.700 56.100 0.126 0.000 0.967 104 R CB -1.634 28.718 30.300 0.087 0.000 0.861 104 R HN 0.260 nan 8.270 nan 0.000 0.442 105 A N 1.620 124.467 122.820 0.045 0.000 1.917 105 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 105 A C 2.202 179.793 177.584 0.010 0.000 1.182 105 A CA 1.395 53.437 52.037 0.009 0.000 0.633 105 A CB -0.541 18.444 19.000 -0.024 0.000 0.819 105 A HN 0.229 nan 8.150 nan 0.000 0.448 106 L N -0.219 121.020 121.223 0.027 0.000 1.988 106 L HA -0.099 4.240 4.340 -0.003 0.000 0.207 106 L C 2.450 179.353 176.870 0.055 0.000 1.071 106 L CA 2.983 57.846 54.840 0.038 0.000 0.744 106 L CB -1.454 40.645 42.059 0.066 0.000 0.893 106 L HN 0.388 nan 8.230 nan 0.000 0.433 107 T N 0.423 115.032 114.554 0.092 0.000 2.680 107 T HA -0.277 4.072 4.350 -0.003 0.000 0.268 107 T C 2.009 176.728 174.700 0.033 0.000 1.033 107 T CA 2.204 64.345 62.100 0.070 0.000 1.152 107 T CB -0.552 68.364 68.868 0.079 0.000 0.859 107 T HN 0.329 nan 8.240 nan 0.000 0.452 108 L N 0.358 121.598 121.223 0.027 0.000 2.093 108 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 108 L C 2.872 179.732 176.870 -0.017 0.000 1.085 108 L CA 1.087 55.932 54.840 0.008 0.000 0.755 108 L CB -0.376 41.689 42.059 0.010 0.000 0.904 108 L HN 0.188 nan 8.230 nan 0.000 0.435 109 Q N 0.342 120.128 119.800 -0.023 0.000 2.172 109 Q HA -0.176 4.163 4.340 -0.003 0.000 0.200 109 Q C 1.926 177.869 176.000 -0.096 0.000 0.964 109 Q CA 1.437 57.208 55.803 -0.054 0.000 0.855 109 Q CB 0.056 28.768 28.738 -0.044 0.000 0.918 109 Q HN 0.447 nan 8.270 nan 0.000 0.444 110 E N -0.170 119.993 120.200 -0.063 0.000 2.077 110 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 110 E C 1.882 178.419 176.600 -0.106 0.000 0.989 110 E CA 1.178 57.529 56.400 -0.081 0.000 0.800 110 E CB -0.011 29.685 29.700 -0.007 0.000 0.746 110 E HN 0.261 nan 8.360 nan 0.000 0.452 111 K N 0.339 120.704 120.400 -0.058 0.000 2.097 111 K HA -0.052 4.266 4.320 -0.003 0.000 0.205 111 K C 2.216 178.772 176.600 -0.073 0.000 1.050 111 K CA 0.891 57.151 56.287 -0.044 0.000 0.938 111 K CB -0.072 32.423 32.500 -0.008 0.000 0.718 111 K HN 0.051 nan 8.250 nan 0.000 0.442 112 A N 1.681 124.448 122.820 -0.088 0.000 1.877 112 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 112 A C 2.394 179.877 177.584 -0.168 0.000 1.186 112 A CA 1.904 53.883 52.037 -0.096 0.000 0.620 112 A CB -0.730 18.222 19.000 -0.080 0.000 0.822 112 A HN 0.323 nan 8.150 nan 0.000 0.443 113 A N -0.522 122.112 122.820 -0.311 0.000 1.978 113 A HA 0.099 4.417 4.320 -0.003 0.000 0.220 113 A C 2.374 179.610 177.584 -0.580 0.000 1.170 113 A CA 1.963 53.611 52.037 -0.648 0.000 0.636 113 A CB -1.349 16.954 19.000 -1.162 0.000 0.810 113 A HN 0.744 nan 8.150 nan 0.000 0.448 114 G N 0.114 108.727 108.800 -0.312 0.000 2.421 114 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.216 114 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.216 114 G C 1.516 176.414 174.900 -0.004 0.000 1.171 114 G CA 1.135 46.188 45.100 -0.078 0.000 0.775 114 G HN 0.491 nan 8.290 nan 0.000 0.543 115 I N 0.081 120.635 120.570 -0.027 0.000 2.226 115 I HA -0.177 3.992 4.170 -0.003 0.000 0.245 115 I C 2.825 178.964 176.117 0.036 0.000 1.100 115 I CA 1.296 62.602 61.300 0.010 0.000 1.374 115 I CB -0.172 37.828 38.000 -0.001 0.000 1.057 115 I HN 0.179 nan 8.210 nan 0.000 0.413 116 Q N 0.917 120.726 119.800 0.015 0.000 2.124 116 Q HA -0.254 4.084 4.340 -0.003 0.000 0.202 116 Q C 1.822 177.919 176.000 0.161 0.000 0.977 116 Q CA 1.704 57.546 55.803 0.064 0.000 0.850 116 Q CB -0.240 28.513 28.738 0.024 0.000 0.901 116 Q HN 0.358 nan 8.270 nan 0.000 0.429 117 D N -1.267 119.258 120.400 0.209 0.000 2.117 117 D HA -0.127 4.512 4.640 -0.003 0.000 0.197 117 D C 1.650 178.093 176.300 0.239 0.000 0.987 117 D CA 1.334 55.520 54.000 0.310 0.000 0.829 117 D CB 0.196 41.222 40.800 0.376 0.000 0.961 117 D HN 0.209 nan 8.370 nan 0.000 0.460 118 V N 0.814 120.821 119.914 0.155 0.000 2.379 118 V HA -0.215 3.904 4.120 -0.003 0.000 0.245 118 V C 2.768 178.918 176.094 0.094 0.000 1.044 118 V CA 2.134 64.498 62.300 0.106 0.000 1.036 118 V CB -1.172 30.695 31.823 0.073 0.000 0.664 118 V HN 0.367 nan 8.190 nan 0.000 0.453 119 T N -1.510 113.107 114.554 0.106 0.000 2.759 119 T HA -0.319 4.029 4.350 -0.003 0.000 0.269 119 T C 1.884 176.663 174.700 0.131 0.000 1.042 119 T CA 2.055 64.213 62.100 0.097 0.000 1.140 119 T CB -0.655 68.269 68.868 0.093 0.000 0.864 119 T HN 0.486 nan 8.240 nan 0.000 0.455 120 Y N 2.198 122.530 120.300 0.055 0.000 2.242 120 Y HA -0.002 4.547 4.550 -0.003 0.000 0.291 120 Y C 2.593 178.522 175.900 0.049 0.000 1.137 120 Y CA 1.205 59.337 58.100 0.054 0.000 1.181 120 Y CB -0.574 37.927 38.460 0.068 0.000 0.989 120 Y HN 0.280 nan 8.280 nan 0.000 0.527 121 Q N -0.909 118.833 119.800 -0.097 0.000 2.119 121 Q HA -0.142 4.197 4.340 -0.003 0.000 0.201 121 Q C 2.019 177.938 176.000 -0.135 0.000 0.972 121 Q CA 2.193 57.894 55.803 -0.170 0.000 0.847 121 Q CB -0.185 28.534 28.738 -0.032 0.000 0.903 121 Q HN 0.433 nan 8.270 nan 0.000 0.433 122 T N 0.903 115.421 114.554 -0.059 0.000 2.867 122 T HA -0.113 4.236 4.350 -0.003 0.000 0.268 122 T C 0.931 175.604 174.700 -0.045 0.000 1.057 122 T CA 1.315 63.395 62.100 -0.034 0.000 1.136 122 T CB -0.170 68.698 68.868 0.001 0.000 0.874 122 T HN 0.211 nan 8.240 nan 0.000 0.466 123 D N 1.205 121.569 120.400 -0.061 0.000 2.224 123 D HA -0.012 4.627 4.640 -0.003 0.000 0.205 123 D C 2.258 178.507 176.300 -0.085 0.000 0.965 123 D CA 0.639 54.614 54.000 -0.042 0.000 0.852 123 D CB -0.218 40.596 40.800 0.024 0.000 0.947 123 D HN 0.437 nan 8.370 nan 0.000 0.494 124 Q N 0.124 119.807 119.800 -0.196 0.000 2.119 124 Q HA -0.087 4.251 4.340 -0.003 0.000 0.201 124 Q C 2.023 177.999 176.000 -0.041 0.000 0.972 124 Q CA 0.910 56.624 55.803 -0.148 0.000 0.847 124 Q CB 0.052 28.647 28.738 -0.237 0.000 0.903 124 Q HN 0.391 nan 8.270 nan 0.000 0.433 125 Q N -0.678 119.089 119.800 -0.054 0.000 2.245 125 Q HA -0.073 4.266 4.340 -0.003 0.000 0.201 125 Q C 1.856 177.850 176.000 -0.011 0.000 0.955 125 Q CA 1.422 57.206 55.803 -0.032 0.000 0.870 125 Q CB 0.260 28.976 28.738 -0.037 0.000 0.945 125 Q HN 0.411 nan 8.270 nan 0.000 0.461 126 T N 1.362 115.914 114.554 -0.003 0.000 2.812 126 T HA -0.110 4.238 4.350 -0.003 0.000 0.264 126 T C 1.787 176.509 174.700 0.036 0.000 1.042 126 T CA 0.633 62.742 62.100 0.014 0.000 1.140 126 T CB -0.204 68.674 68.868 0.016 0.000 0.870 126 T HN 0.100 nan 8.240 nan 0.000 0.445 127 L N 1.056 122.311 121.223 0.054 0.000 2.083 127 L HA 0.071 4.409 4.340 -0.003 0.000 0.209 127 L C 2.116 179.078 176.870 0.154 0.000 1.083 127 L CA 1.352 56.251 54.840 0.099 0.000 0.752 127 L CB -0.642 41.479 42.059 0.104 0.000 0.899 127 L HN 0.255 nan 8.230 nan 0.000 0.433 128 I N -1.358 119.290 120.570 0.129 0.000 2.142 128 I HA -0.294 3.874 4.170 -0.003 0.000 0.240 128 I C 2.265 178.373 176.117 -0.014 0.000 1.078 128 I CA 1.105 62.400 61.300 -0.008 0.000 1.343 128 I CB -0.453 37.461 38.000 -0.143 0.000 1.046 128 I HN 0.271 nan 8.210 nan 0.000 0.405 129 L N 0.950 122.173 121.223 0.001 0.000 2.191 129 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 129 L C 1.949 178.841 176.870 0.038 0.000 1.103 129 L CA 1.832 56.681 54.840 0.014 0.000 0.769 129 L CB -1.010 41.054 42.059 0.009 0.000 0.908 129 L HN 0.235 nan 8.230 nan 0.000 0.438 130 N N -1.720 117.007 118.700 0.045 0.000 2.305 130 N HA -0.046 4.693 4.740 -0.003 0.000 0.179 130 N C 1.671 177.215 175.510 0.056 0.000 1.019 130 N CA 1.431 54.511 53.050 0.051 0.000 0.869 130 N CB -0.220 38.296 38.487 0.047 0.000 1.000 130 N HN 0.263 nan 8.380 nan 0.000 0.431 131 T N 1.177 115.770 114.554 0.066 0.000 2.652 131 T HA -0.111 4.238 4.350 -0.003 0.000 0.267 131 T C 1.950 176.663 174.700 0.023 0.000 1.039 131 T CA 1.584 63.720 62.100 0.060 0.000 1.153 131 T CB -0.452 68.488 68.868 0.121 0.000 0.863 131 T HN 0.301 nan 8.240 nan 0.000 0.428 132 A N 1.258 124.079 122.820 0.003 0.000 1.892 132 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 132 A C 2.575 180.253 177.584 0.156 0.000 1.188 132 A CA 2.372 54.414 52.037 0.010 0.000 0.631 132 A CB -1.471 17.587 19.000 0.097 0.000 0.822 132 A HN 0.471 nan 8.150 nan 0.000 0.447 133 T N 0.132 114.773 114.554 0.146 0.000 2.607 133 T HA -0.129 4.219 4.350 -0.003 0.000 0.267 133 T C 2.223 176.981 174.700 0.096 0.000 1.049 133 T CA 2.162 64.347 62.100 0.142 0.000 1.162 133 T CB -0.569 68.350 68.868 0.086 0.000 0.863 133 T HN 0.652 nan 8.240 nan 0.000 0.424 134 A N 0.007 122.859 122.820 0.053 0.000 1.940 134 A HA -0.113 4.206 4.320 -0.003 0.000 0.219 134 A C 2.071 179.635 177.584 -0.033 0.000 1.176 134 A CA 1.775 53.819 52.037 0.012 0.000 0.631 134 A CB -1.043 17.965 19.000 0.014 0.000 0.814 134 A HN 0.642 nan 8.150 nan 0.000 0.446 135 Y N -0.697 119.486 120.300 -0.196 0.000 2.070 135 Y HA -0.234 4.315 4.550 -0.003 0.000 0.280 135 Y C 1.944 177.625 175.900 -0.365 0.000 1.148 135 Y CA 2.298 60.185 58.100 -0.355 0.000 1.125 135 Y CB -0.461 37.677 38.460 -0.537 0.000 0.975 135 Y HN 0.277 nan 8.280 nan 0.000 0.492 136 F N 0.629 120.585 119.950 0.011 0.000 2.451 136 F HA -0.165 4.360 4.527 -0.003 0.000 0.299 136 F C 1.975 177.572 175.800 -0.338 0.000 1.101 136 F CA 1.019 58.887 58.000 -0.221 0.000 1.436 136 F CB -0.709 38.233 39.000 -0.096 0.000 1.074 136 F HN 0.175 nan 8.300 nan 0.000 0.553 137 N N -0.069 118.603 118.700 -0.047 0.000 2.216 137 N HA -0.096 4.642 4.740 -0.003 0.000 0.183 137 N C 2.157 177.575 175.510 -0.153 0.000 1.017 137 N CA 0.982 53.981 53.050 -0.084 0.000 0.861 137 N CB -0.570 37.896 38.487 -0.036 0.000 0.986 137 N HN 0.105 nan 8.380 nan 0.000 0.428 138 V N 1.490 121.275 119.914 -0.215 0.000 2.358 138 V HA -0.108 4.010 4.120 -0.003 0.000 0.246 138 V C 2.351 178.273 176.094 -0.287 0.000 1.047 138 V CA 1.024 63.177 62.300 -0.246 0.000 1.035 138 V CB -0.447 31.194 31.823 -0.303 0.000 0.658 138 V HN 0.239 nan 8.190 nan 0.000 0.452 139 L N 0.264 121.249 121.223 -0.397 0.000 2.046 139 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 139 L C 2.580 179.273 176.870 -0.296 0.000 1.077 139 L CA 1.750 56.364 54.840 -0.377 0.000 0.747 139 L CB -0.751 41.022 42.059 -0.476 0.000 0.896 139 L HN 0.440 nan 8.230 nan 0.000 0.432 140 N N 0.602 119.087 118.700 -0.359 0.000 2.120 140 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 140 N C 1.759 177.228 175.510 -0.069 0.000 1.024 140 N CA 1.531 54.489 53.050 -0.153 0.000 0.852 140 N CB 0.147 38.563 38.487 -0.119 0.000 1.003 140 N HN 0.299 nan 8.380 nan 0.000 0.424 141 A N 0.661 123.421 122.820 -0.100 0.000 2.067 141 A HA -0.030 4.289 4.320 -0.003 0.000 0.219 141 A C 2.297 179.834 177.584 -0.079 0.000 1.158 141 A CA 0.595 52.588 52.037 -0.073 0.000 0.661 141 A CB -0.355 18.599 19.000 -0.077 0.000 0.801 141 A HN 0.330 nan 8.150 nan 0.000 0.452 142 I N -0.229 120.279 120.570 -0.104 0.000 2.162 142 I HA -0.183 3.985 4.170 -0.003 0.000 0.238 142 I C 1.933 177.968 176.117 -0.138 0.000 1.076 142 I CA 1.309 62.541 61.300 -0.114 0.000 1.353 142 I CB -0.447 37.478 38.000 -0.124 0.000 1.063 142 I HN 0.182 nan 8.210 nan 0.000 0.408 143 D N 0.816 121.140 120.400 -0.126 0.000 2.126 143 D HA -0.180 4.459 4.640 -0.003 0.000 0.190 143 D C 2.355 178.547 176.300 -0.181 0.000 1.001 143 D CA 1.331 55.192 54.000 -0.233 0.000 0.841 143 D CB -0.703 40.094 40.800 -0.004 0.000 0.949 143 D HN 0.119 nan 8.370 nan 0.000 0.446 144 V N 1.012 120.926 119.914 0.000 0.000 2.252 144 V HA -0.263 3.856 4.120 -0.003 0.000 0.249 144 V C 2.513 178.601 176.094 -0.009 0.000 1.056 144 V CA 1.705 64.036 62.300 0.051 0.000 1.022 144 V CB -0.624 31.217 31.823 0.029 0.000 0.641 144 V HN 0.157 nan 8.190 nan 0.000 0.445 145 L N 0.328 121.514 121.223 -0.062 0.000 2.017 145 L HA -0.125 4.214 4.340 -0.003 0.000 0.208 145 L C 2.647 179.450 176.870 -0.113 0.000 1.073 145 L CA 2.577 57.371 54.840 -0.076 0.000 0.745 145 L CB -0.909 41.105 42.059 -0.076 0.000 0.894 145 L HN 0.349 nan 8.230 nan 0.000 0.432 146 S N -1.438 114.150 115.700 -0.186 0.000 2.370 146 S HA -0.246 4.222 4.470 -0.003 0.000 0.226 146 S C 2.054 176.502 174.600 -0.254 0.000 1.033 146 S CA 1.555 59.604 58.200 -0.252 0.000 1.011 146 S CB -0.609 62.371 63.200 -0.367 0.000 0.852 146 S HN 0.602 nan 8.310 nan 0.000 0.457 147 Y N 2.071 122.289 120.300 -0.136 0.000 2.263 147 Y HA 0.043 4.592 4.550 -0.003 0.000 0.292 147 Y C 3.010 178.693 175.900 -0.362 0.000 1.130 147 Y CA 1.231 59.174 58.100 -0.263 0.000 1.179 147 Y CB -1.362 37.004 38.460 -0.156 0.000 0.998 147 Y HN 0.285 nan 8.280 nan 0.000 0.532 148 T N -0.394 114.121 114.554 -0.065 0.000 2.708 148 T HA -0.261 4.087 4.350 -0.003 0.000 0.266 148 T C 1.851 176.481 174.700 -0.117 0.000 1.037 148 T CA 1.647 63.691 62.100 -0.093 0.000 1.146 148 T CB -0.355 68.480 68.868 -0.055 0.000 0.865 148 T HN 0.195 nan 8.240 nan 0.000 0.435 149 Q N 1.436 121.172 119.800 -0.107 0.000 1.985 149 Q HA -0.124 4.214 4.340 -0.003 0.000 0.207 149 Q C 2.419 178.366 176.000 -0.087 0.000 0.996 149 Q CA 2.198 57.948 55.803 -0.088 0.000 0.851 149 Q CB -0.827 27.860 28.738 -0.084 0.000 0.921 149 Q HN 0.520 nan 8.270 nan 0.000 0.418 150 A N -0.047 122.694 122.820 -0.133 0.000 1.978 150 A HA -0.257 4.062 4.320 -0.003 0.000 0.220 150 A C 2.039 179.533 177.584 -0.150 0.000 1.170 150 A CA 1.791 53.760 52.037 -0.114 0.000 0.636 150 A CB -0.644 18.288 19.000 -0.113 0.000 0.810 150 A HN 0.599 nan 8.150 nan 0.000 0.448 151 Q N -0.552 119.055 119.800 -0.322 0.000 2.137 151 Q HA -0.129 4.209 4.340 -0.003 0.000 0.198 151 Q C 2.155 178.184 176.000 0.049 0.000 0.960 151 Q CA 1.397 57.113 55.803 -0.145 0.000 0.847 151 Q CB -0.105 28.512 28.738 -0.203 0.000 0.915 151 Q HN 0.740 nan 8.270 nan 0.000 0.448 152 K N 0.822 121.231 120.400 0.015 0.000 2.032 152 K HA -0.239 4.080 4.320 -0.003 0.000 0.209 152 K C 1.866 178.592 176.600 0.211 0.000 1.048 152 K CA 1.731 58.065 56.287 0.078 0.000 0.927 152 K CB -0.115 32.382 32.500 -0.005 0.000 0.712 152 K HN 0.179 nan 8.250 nan 0.000 0.441 153 E N -0.241 120.052 120.200 0.156 0.000 2.077 153 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 153 E C 1.796 178.559 176.600 0.271 0.000 0.989 153 E CA 1.002 57.531 56.400 0.215 0.000 0.800 153 E CB -0.118 29.662 29.700 0.132 0.000 0.746 153 E HN 0.467 nan 8.360 nan 0.000 0.452 154 A N 0.826 123.785 122.820 0.232 0.000 1.933 154 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 154 A C 2.093 179.804 177.584 0.212 0.000 1.175 154 A CA 1.082 53.265 52.037 0.243 0.000 0.628 154 A CB -0.452 18.758 19.000 0.350 0.000 0.814 154 A HN 0.292 nan 8.150 nan 0.000 0.444 155 I N -2.178 118.531 120.570 0.232 0.000 2.286 155 I HA -0.194 3.975 4.170 -0.003 0.000 0.245 155 I C 2.411 178.655 176.117 0.212 0.000 1.104 155 I CA 1.363 62.795 61.300 0.219 0.000 1.397 155 I CB -0.379 37.772 38.000 0.251 0.000 1.072 155 I HN 0.530 nan 8.210 nan 0.000 0.417 156 Y N 2.832 123.233 120.300 0.169 0.000 2.128 156 Y HA -0.334 4.215 4.550 -0.003 0.000 0.284 156 Y C 2.758 178.642 175.900 -0.027 0.000 1.154 156 Y CA 2.023 60.130 58.100 0.011 0.000 1.149 156 Y CB -0.348 38.156 38.460 0.074 0.000 0.976 156 Y HN 0.106 nan 8.280 nan 0.000 0.505 157 R N 0.428 120.908 120.500 -0.033 0.000 2.159 157 R HA -0.222 4.116 4.340 -0.003 0.000 0.237 157 R C 2.238 178.451 176.300 -0.145 0.000 1.131 157 R CA 1.847 57.876 56.100 -0.120 0.000 0.982 157 R CB -0.837 29.498 30.300 0.058 0.000 0.868 157 R HN 0.539 nan 8.270 nan 0.000 0.453 158 Q N 0.856 120.610 119.800 -0.078 0.000 2.123 158 Q HA -0.118 4.220 4.340 -0.003 0.000 0.199 158 Q C 2.100 178.032 176.000 -0.114 0.000 0.966 158 Q CA 1.136 56.911 55.803 -0.045 0.000 0.845 158 Q CB 0.028 28.778 28.738 0.020 0.000 0.907 158 Q HN 0.431 nan 8.270 nan 0.000 0.439 159 L N 1.324 122.422 121.223 -0.207 0.000 2.056 159 L HA -0.161 4.178 4.340 -0.003 0.000 0.207 159 L C 2.087 178.767 176.870 -0.318 0.000 1.078 159 L CA 2.118 56.802 54.840 -0.260 0.000 0.749 159 L CB -0.667 41.184 42.059 -0.346 0.000 0.901 159 L HN 0.264 nan 8.230 nan 0.000 0.433 160 D N -0.779 119.317 120.400 -0.507 0.000 2.092 160 D HA -0.259 4.380 4.640 -0.003 0.000 0.193 160 D C 2.011 178.192 176.300 -0.198 0.000 0.994 160 D CA 1.795 55.545 54.000 -0.418 0.000 0.828 160 D CB 0.016 40.487 40.800 -0.548 0.000 0.963 160 D HN 0.570 nan 8.370 nan 0.000 0.450 161 Q N -0.564 119.143 119.800 -0.156 0.000 2.084 161 Q HA -0.106 4.232 4.340 -0.003 0.000 0.202 161 Q C 2.253 178.229 176.000 -0.040 0.000 0.978 161 Q CA 1.825 57.582 55.803 -0.076 0.000 0.844 161 Q CB -0.100 28.605 28.738 -0.054 0.000 0.898 161 Q HN 0.288 nan 8.270 nan 0.000 0.426 162 T N 0.092 114.620 114.554 -0.044 0.000 2.867 162 T HA -0.088 4.260 4.350 -0.003 0.000 0.268 162 T C 1.829 176.545 174.700 0.027 0.000 1.057 162 T CA 1.548 63.648 62.100 0.000 0.000 1.136 162 T CB -0.238 68.622 68.868 -0.013 0.000 0.874 162 T HN 0.329 nan 8.240 nan 0.000 0.466 163 T N 2.133 116.673 114.554 -0.024 0.000 2.904 163 T HA -0.043 4.306 4.350 -0.003 0.000 0.267 163 T C 2.080 176.827 174.700 0.078 0.000 1.059 163 T CA 0.819 62.925 62.100 0.010 0.000 1.137 163 T CB -0.148 68.684 68.868 -0.059 0.000 0.879 163 T HN 0.458 nan 8.240 nan 0.000 0.467 164 Q N 0.947 120.765 119.800 0.029 0.000 2.016 164 Q HA 0.057 4.396 4.340 -0.003 0.000 0.200 164 Q C 2.426 178.455 176.000 0.048 0.000 0.978 164 Q CA 1.040 56.861 55.803 0.030 0.000 0.833 164 Q CB -0.145 28.591 28.738 -0.003 0.000 0.895 164 Q HN 0.370 nan 8.270 nan 0.000 0.427 165 R N -0.465 120.064 120.500 0.048 0.000 2.341 165 R HA -0.117 4.221 4.340 -0.003 0.000 0.213 165 R C 1.579 177.934 176.300 0.091 0.000 1.082 165 R CA 0.722 56.851 56.100 0.049 0.000 1.017 165 R CB -0.090 30.237 30.300 0.044 0.000 0.860 165 R HN 0.227 nan 8.270 nan 0.000 0.473 166 F N 1.059 120.996 119.950 -0.021 0.000 2.317 166 F HA 0.064 4.590 4.527 -0.003 0.000 0.290 166 F C 1.639 177.431 175.800 -0.013 0.000 1.075 166 F CA 0.637 58.627 58.000 -0.015 0.000 1.380 166 F CB 0.025 39.015 39.000 -0.017 0.000 1.093 166 F HN -0.116 nan 8.300 nan 0.000 0.524 167 N N 0.533 119.268 118.700 0.058 0.000 2.192 167 N HA -0.118 4.620 4.740 -0.003 0.000 0.188 167 N C 0.391 175.825 175.510 -0.127 0.000 1.013 167 N CA 1.339 54.373 53.050 -0.026 0.000 0.863 167 N CB -0.396 38.117 38.487 0.044 0.000 0.990 167 N HN 0.157 nan 8.380 nan 0.000 0.430 168 V N 0.110 119.957 119.914 -0.112 0.000 2.233 168 V HA 0.540 4.658 4.120 -0.003 0.000 0.261 168 V C 1.108 177.121 176.094 -0.135 0.000 1.076 168 V CA -0.251 61.983 62.300 -0.109 0.000 1.001 168 V CB 0.007 31.795 31.823 -0.059 0.000 1.206 168 V HN 0.434 nan 8.190 nan 0.000 0.468 169 G N 2.051 110.718 108.800 -0.222 0.000 2.583 169 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.292 169 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.292 169 G C 0.604 175.412 174.900 -0.153 0.000 1.203 169 G CA 0.686 45.664 45.100 -0.204 0.000 0.987 169 G HN 1.015 nan 8.290 nan 0.000 0.554 170 L N -3.341 117.837 121.223 -0.076 0.000 3.888 170 L HA -0.302 4.036 4.340 -0.003 0.000 0.362 170 L C 1.223 178.103 176.870 0.016 0.000 0.963 170 L CA 2.800 57.626 54.840 -0.023 0.000 2.926 170 L CB -1.849 40.203 42.059 -0.013 0.000 0.851 170 L HN 1.984 nan 8.230 nan 0.000 0.728 171 V N -4.124 115.818 119.914 0.046 0.000 3.040 171 V HA 0.947 5.066 4.120 -0.003 0.000 0.312 171 V C 0.306 176.533 176.094 0.221 0.000 1.115 171 V CA -0.512 61.863 62.300 0.125 0.000 0.998 171 V CB 1.667 33.582 31.823 0.153 0.000 1.042 171 V HN 0.319 nan 8.190 nan 0.000 0.433 172 A N 1.786 124.725 122.820 0.198 0.000 2.260 172 A HA 0.677 4.996 4.320 -0.003 0.000 0.278 172 A C 0.855 178.616 177.584 0.295 0.000 1.269 172 A CA -0.007 52.173 52.037 0.237 0.000 0.824 172 A CB -0.038 19.035 19.000 0.122 0.000 1.238 172 A HN 0.985 nan 8.150 nan 0.000 0.507 173 I N -0.695 119.976 120.570 0.169 0.000 3.427 173 I HA -0.059 4.109 4.170 -0.003 0.000 0.288 173 I C 2.104 178.193 176.117 -0.047 0.000 1.249 173 I CA 1.234 62.496 61.300 -0.064 0.000 1.421 173 I CB -0.435 37.514 38.000 -0.085 0.000 1.086 173 I HN 0.766 nan 8.210 nan 0.000 0.448 174 T N -2.943 111.618 114.554 0.012 0.000 3.155 174 T HA -0.059 4.290 4.350 -0.003 0.000 0.264 174 T C 1.120 175.823 174.700 0.005 0.000 1.160 174 T CA 0.810 62.914 62.100 0.007 0.000 1.075 174 T CB -0.272 68.608 68.868 0.021 0.000 0.921 174 T HN 0.310 nan 8.240 nan 0.000 0.533 175 D N 0.503 120.905 120.400 0.004 0.000 2.394 175 D HA 0.110 4.749 4.640 -0.003 0.000 0.226 175 D C 2.162 178.442 176.300 -0.034 0.000 0.990 175 D CA 0.459 54.463 54.000 0.007 0.000 0.902 175 D CB 0.390 41.218 40.800 0.047 0.000 1.038 175 D HN 0.313 nan 8.370 nan 0.000 0.499 176 V N 1.977 121.833 119.914 -0.097 0.000 2.307 176 V HA -0.196 3.923 4.120 -0.003 0.000 0.245 176 V C 2.425 178.460 176.094 -0.099 0.000 1.045 176 V CA 1.370 63.579 62.300 -0.152 0.000 1.024 176 V CB -0.340 31.285 31.823 -0.330 0.000 0.651 176 V HN 0.098 nan 8.190 nan 0.000 0.449 177 Q N 0.069 119.820 119.800 -0.080 0.000 2.167 177 Q HA -0.111 4.228 4.340 -0.003 0.000 0.202 177 Q C 2.082 178.075 176.000 -0.011 0.000 0.970 177 Q CA 1.065 56.842 55.803 -0.043 0.000 0.855 177 Q CB -0.676 28.040 28.738 -0.038 0.000 0.911 177 Q HN 0.625 nan 8.270 nan 0.000 0.438 178 N N 1.200 119.895 118.700 -0.009 0.000 2.120 178 N HA -0.105 4.634 4.740 -0.003 0.000 0.188 178 N C 1.540 177.063 175.510 0.022 0.000 1.024 178 N CA 1.616 54.671 53.050 0.008 0.000 0.852 178 N CB -0.339 38.152 38.487 0.007 0.000 1.003 178 N HN 0.291 nan 8.380 nan 0.000 0.424 179 A N 0.004 122.829 122.820 0.008 0.000 2.119 179 A HA 0.048 4.366 4.320 -0.003 0.000 0.216 179 A C 2.223 179.834 177.584 0.045 0.000 1.152 179 A CA 0.871 52.918 52.037 0.017 0.000 0.708 179 A CB -0.118 18.866 19.000 -0.026 0.000 0.805 179 A HN 0.095 nan 8.150 nan 0.000 0.460 180 R N -0.342 120.180 120.500 0.035 0.000 2.105 180 R HA 0.276 4.614 4.340 -0.003 0.000 0.214 180 R C 2.153 178.532 176.300 0.133 0.000 1.091 180 R CA 1.410 57.560 56.100 0.083 0.000 1.007 180 R CB -0.685 29.628 30.300 0.023 0.000 0.912 180 R HN 0.307 nan 8.270 nan 0.000 0.450 181 A N 0.560 123.425 122.820 0.076 0.000 1.845 181 A HA -0.212 4.106 4.320 -0.003 0.000 0.215 181 A C 2.051 179.680 177.584 0.074 0.000 1.195 181 A CA 1.654 53.728 52.037 0.062 0.000 0.616 181 A CB -0.724 18.297 19.000 0.035 0.000 0.832 181 A HN 0.472 nan 8.150 nan 0.000 0.443 182 Q N -2.275 117.573 119.800 0.080 0.000 2.234 182 Q HA -0.214 4.125 4.340 -0.003 0.000 0.206 182 Q C 1.885 177.954 176.000 0.114 0.000 0.980 182 Q CA 1.814 57.665 55.803 0.080 0.000 0.869 182 Q CB -0.287 28.497 28.738 0.077 0.000 0.912 182 Q HN 0.852 nan 8.270 nan 0.000 0.436 183 Y N 1.028 121.348 120.300 0.034 0.000 2.220 183 Y HA -0.164 4.384 4.550 -0.003 0.000 0.291 183 Y C 1.382 177.305 175.900 0.039 0.000 1.129 183 Y CA 1.598 59.728 58.100 0.050 0.000 1.161 183 Y CB 0.102 38.603 38.460 0.070 0.000 0.997 183 Y HN 0.039 nan 8.280 nan 0.000 0.522 184 D N -0.878 119.535 120.400 0.020 0.000 2.224 184 D HA -0.102 4.536 4.640 -0.003 0.000 0.205 184 D C 2.066 178.313 176.300 -0.087 0.000 0.965 184 D CA 1.576 55.533 54.000 -0.070 0.000 0.852 184 D CB -0.165 40.658 40.800 0.039 0.000 0.947 184 D HN 0.352 nan 8.370 nan 0.000 0.494 185 T N -0.241 114.286 114.554 -0.045 0.000 2.708 185 T HA -0.132 4.217 4.350 -0.003 0.000 0.266 185 T C 2.046 176.704 174.700 -0.070 0.000 1.037 185 T CA 0.793 62.869 62.100 -0.039 0.000 1.146 185 T CB -0.489 68.373 68.868 -0.009 0.000 0.865 185 T HN 0.003 nan 8.240 nan 0.000 0.435 186 V N 1.170 121.027 119.914 -0.094 0.000 2.626 186 V HA -0.015 4.103 4.120 -0.003 0.000 0.252 186 V C 2.252 178.251 176.094 -0.157 0.000 1.067 186 V CA 1.174 63.411 62.300 -0.105 0.000 1.081 186 V CB -0.561 31.215 31.823 -0.077 0.000 0.686 186 V HN 0.464 nan 8.190 nan 0.000 0.468 187 L N -0.013 121.062 121.223 -0.246 0.000 2.042 187 L HA -0.155 4.184 4.340 -0.003 0.000 0.210 187 L C 2.650 179.441 176.870 -0.131 0.000 1.076 187 L CA 1.818 56.517 54.840 -0.234 0.000 0.749 187 L CB -0.655 41.230 42.059 -0.289 0.000 0.893 187 L HN 0.442 nan 8.230 nan 0.000 0.432 188 A N -0.383 122.376 122.820 -0.102 0.000 2.016 188 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 188 A C 1.887 179.438 177.584 -0.054 0.000 1.162 188 A CA 1.492 53.490 52.037 -0.065 0.000 0.662 188 A CB -0.601 18.369 19.000 -0.049 0.000 0.812 188 A HN 0.478 nan 8.150 nan 0.000 0.450 189 N N -0.507 118.158 118.700 -0.059 0.000 2.331 189 N HA -0.119 4.619 4.740 -0.003 0.000 0.180 189 N C 1.712 177.194 175.510 -0.048 0.000 1.019 189 N CA 1.106 54.129 53.050 -0.045 0.000 0.881 189 N CB -0.076 38.387 38.487 -0.040 0.000 0.972 189 N HN 0.742 nan 8.380 nan 0.000 0.435 190 E N 0.420 120.582 120.200 -0.064 0.000 2.106 190 E HA -0.140 4.208 4.350 -0.003 0.000 0.192 190 E C 1.360 177.930 176.600 -0.050 0.000 0.984 190 E CA 0.786 57.149 56.400 -0.062 0.000 0.806 190 E CB 0.127 29.780 29.700 -0.079 0.000 0.750 190 E HN 0.148 nan 8.360 nan 0.000 0.458 191 L N 0.876 122.071 121.223 -0.047 0.000 2.005 191 L HA -0.131 4.208 4.340 -0.003 0.000 0.207 191 L C 2.817 179.669 176.870 -0.030 0.000 1.072 191 L CA 2.281 57.098 54.840 -0.037 0.000 0.744 191 L CB -1.303 40.735 42.059 -0.035 0.000 0.895 191 L HN 0.367 nan 8.230 nan 0.000 0.433 192 T N -3.163 111.375 114.554 -0.028 0.000 2.897 192 T HA -0.152 4.197 4.350 -0.003 0.000 0.271 192 T C 1.792 176.479 174.700 -0.021 0.000 1.084 192 T CA 1.074 63.161 62.100 -0.021 0.000 1.123 192 T CB -0.452 68.405 68.868 -0.018 0.000 0.865 192 T HN 0.259 nan 8.240 nan 0.000 0.496 193 A N 1.640 124.444 122.820 -0.026 0.000 1.878 193 A HA 0.229 4.547 4.320 -0.003 0.000 0.213 193 A C 2.473 180.038 177.584 -0.031 0.000 1.192 193 A CA 1.057 53.077 52.037 -0.027 0.000 0.619 193 A CB -0.650 18.331 19.000 -0.031 0.000 0.837 193 A HN 0.458 nan 8.150 nan 0.000 0.446 194 R N -0.152 120.329 120.500 -0.033 0.000 2.120 194 R HA -0.182 4.157 4.340 -0.003 0.000 0.234 194 R C 1.982 178.268 176.300 -0.023 0.000 1.123 194 R CA 1.768 57.849 56.100 -0.031 0.000 0.975 194 R CB -0.286 29.995 30.300 -0.032 0.000 0.866 194 R HN 0.617 nan 8.270 nan 0.000 0.446 195 N N 0.234 118.921 118.700 -0.021 0.000 2.171 195 N HA -0.113 4.626 4.740 -0.003 0.000 0.184 195 N C 1.211 176.713 175.510 -0.013 0.000 1.021 195 N CA 1.433 54.474 53.050 -0.015 0.000 0.854 195 N CB -0.075 38.404 38.487 -0.014 0.000 0.994 195 N HN 0.182 nan 8.380 nan 0.000 0.426 196 N N 0.295 118.985 118.700 -0.017 0.000 2.149 196 N HA -0.136 4.603 4.740 -0.003 0.000 0.188 196 N C 1.467 176.963 175.510 -0.023 0.000 1.019 196 N CA 0.604 53.643 53.050 -0.018 0.000 0.857 196 N CB -0.499 37.976 38.487 -0.019 0.000 0.997 196 N HN 0.259 nan 8.380 nan 0.000 0.426 197 L N 1.195 122.400 121.223 -0.029 0.000 2.083 197 L HA -0.103 4.236 4.340 -0.003 0.000 0.209 197 L C 1.186 178.045 176.870 -0.018 0.000 1.083 197 L CA 1.776 56.594 54.840 -0.037 0.000 0.752 197 L CB -0.543 41.490 42.059 -0.043 0.000 0.899 197 L HN 0.057 nan 8.230 nan 0.000 0.433 198 D N -0.543 119.855 120.400 -0.003 0.000 2.219 198 D HA -0.113 4.525 4.640 -0.003 0.000 0.205 198 D C 1.361 177.674 176.300 0.021 0.000 0.970 198 D CA 0.877 54.888 54.000 0.019 0.000 0.851 198 D CB -0.083 40.725 40.800 0.015 0.000 0.943 198 D HN 0.451 nan 8.370 nan 0.000 0.488 199 N N -0.236 118.468 118.700 0.006 0.000 2.254 199 N HA 0.118 4.857 4.740 -0.003 0.000 0.190 199 N C 1.400 176.910 175.510 -0.000 0.000 1.107 199 N CA 0.156 53.211 53.050 0.007 0.000 0.869 199 N CB 0.669 39.158 38.487 0.003 0.000 0.983 199 N HN 0.041 nan 8.380 nan 0.000 0.487 200 A N 0.585 123.396 122.820 -0.014 0.000 1.874 200 A HA 0.014 4.332 4.320 -0.003 0.000 0.214 200 A C 2.261 179.826 177.584 -0.031 0.000 1.189 200 A CA 0.912 52.930 52.037 -0.032 0.000 0.615 200 A CB -0.547 18.417 19.000 -0.060 0.000 0.830 200 A HN 0.033 nan 8.150 nan 0.000 0.443 201 V N 0.075 119.975 119.914 -0.022 0.000 2.343 201 V HA -0.218 3.900 4.120 -0.003 0.000 0.247 201 V C 2.553 178.678 176.094 0.050 0.000 1.051 201 V CA 2.374 64.669 62.300 -0.008 0.000 1.036 201 V CB -0.683 31.148 31.823 0.012 0.000 0.654 201 V HN 0.624 nan 8.190 nan 0.000 0.451 202 E N -0.078 120.159 120.200 0.062 0.000 2.150 202 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 202 E C 2.301 178.933 176.600 0.052 0.000 0.985 202 E CA 1.223 57.666 56.400 0.071 0.000 0.814 202 E CB -0.165 29.566 29.700 0.051 0.000 0.752 202 E HN 0.609 nan 8.360 nan 0.000 0.466 203 Q N -0.634 119.186 119.800 0.032 0.000 2.123 203 Q HA -0.101 4.238 4.340 -0.003 0.000 0.199 203 Q C 2.115 178.135 176.000 0.033 0.000 0.966 203 Q CA 0.838 56.657 55.803 0.027 0.000 0.845 203 Q CB -0.073 28.673 28.738 0.014 0.000 0.907 203 Q HN 0.257 nan 8.270 nan 0.000 0.439 204 L N 1.141 122.380 121.223 0.027 0.000 2.042 204 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 204 L C 2.380 179.304 176.870 0.091 0.000 1.076 204 L CA 1.751 56.613 54.840 0.036 0.000 0.749 204 L CB -0.397 41.660 42.059 -0.005 0.000 0.893 204 L HN 0.061 nan 8.230 nan 0.000 0.432 205 R N -0.783 119.782 120.500 0.108 0.000 2.127 205 R HA -0.236 4.102 4.340 -0.003 0.000 0.238 205 R C 2.334 178.682 176.300 0.081 0.000 1.134 205 R CA 1.925 58.096 56.100 0.119 0.000 0.975 205 R CB -0.256 30.117 30.300 0.123 0.000 0.865 205 R HN 0.630 nan 8.270 nan 0.000 0.447 206 Q N 0.116 119.953 119.800 0.061 0.000 2.084 206 Q HA -0.131 4.208 4.340 -0.003 0.000 0.202 206 Q C 1.885 177.911 176.000 0.044 0.000 0.978 206 Q CA 1.414 57.244 55.803 0.045 0.000 0.844 206 Q CB 0.121 28.880 28.738 0.036 0.000 0.898 206 Q HN 0.315 nan 8.270 nan 0.000 0.426 207 I N 0.330 120.930 120.570 0.050 0.000 2.406 207 I HA -0.127 4.041 4.170 -0.003 0.000 0.249 207 I C 2.416 178.564 176.117 0.051 0.000 1.122 207 I CA 1.664 62.992 61.300 0.047 0.000 1.431 207 I CB -1.625 36.403 38.000 0.046 0.000 1.087 207 I HN 0.374 nan 8.210 nan 0.000 0.424 208 T N -1.966 112.636 114.554 0.079 0.000 3.010 208 T HA 0.286 4.635 4.350 -0.003 0.000 0.252 208 T C 1.692 176.441 174.700 0.081 0.000 1.047 208 T CA 1.020 63.182 62.100 0.104 0.000 1.140 208 T CB 0.383 69.388 68.868 0.229 0.000 0.885 208 T HN 0.446 nan 8.240 nan 0.000 0.464 209 G N 1.849 110.692 108.800 0.072 0.000 2.195 209 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.224 209 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.224 209 G C -0.178 174.735 174.900 0.022 0.000 0.990 209 G CA -0.080 45.042 45.100 0.038 0.000 0.639 209 G HN 1.020 nan 8.290 nan 0.000 0.514 210 N N -1.423 117.293 118.700 0.026 0.000 2.396 210 N HA 0.560 5.298 4.740 -0.003 0.000 0.275 210 N C -0.819 174.629 175.510 -0.104 0.000 1.218 210 N CA -1.164 51.845 53.050 -0.070 0.000 0.812 210 N CB 1.206 39.581 38.487 -0.188 0.000 1.592 210 N HN 0.335 nan 8.380 nan 0.000 0.480 211 Y N 0.696 120.858 120.300 -0.231 0.000 2.309 211 Y HA 0.441 4.990 4.550 -0.003 0.000 0.327 211 Y C -1.214 174.471 175.900 -0.358 0.000 1.172 211 Y CA -0.140 57.863 58.100 -0.162 0.000 1.280 211 Y CB 0.578 38.983 38.460 -0.092 0.000 1.234 211 Y HN 0.557 nan 8.280 nan 0.000 0.512 212 Y N 6.988 126.811 120.300 -0.795 0.000 2.331 212 Y HA 0.320 4.868 4.550 -0.003 0.000 0.334 212 Y C -1.816 173.548 175.900 -0.894 0.000 0.960 212 Y CA -2.461 55.281 58.100 -0.597 0.000 1.130 212 Y CB 1.630 39.896 38.460 -0.323 0.000 1.164 212 Y HN 0.521 nan 8.280 nan 0.000 0.458 213 P HA -0.004 nan 4.420 nan 0.000 0.249 213 P C -0.904 176.357 177.300 -0.064 0.000 1.229 213 P CA 0.676 63.705 63.100 -0.119 0.000 0.788 213 P CB 0.580 32.347 31.700 0.112 0.000 1.072 214 E N -1.046 119.120 120.200 -0.057 0.000 2.388 214 E HA 0.537 4.885 4.350 -0.003 0.000 0.282 214 E C -1.653 174.914 176.600 -0.055 0.000 1.026 214 E CA -0.936 55.435 56.400 -0.049 0.000 0.820 214 E CB 0.696 30.388 29.700 -0.013 0.000 1.226 214 E HN -0.153 nan 8.360 nan 0.000 0.432 215 L N 0.883 122.041 121.223 -0.108 0.000 2.393 215 L HA 0.770 5.108 4.340 -0.003 0.000 0.260 215 L C -0.409 176.430 176.870 -0.052 0.000 1.002 215 L CA -1.410 53.352 54.840 -0.131 0.000 0.818 215 L CB 2.189 44.005 42.059 -0.406 0.000 1.369 215 L HN 0.843 nan 8.230 nan 0.000 0.412 216 A N 1.656 124.508 122.820 0.054 0.000 2.444 216 A HA 0.627 4.945 4.320 -0.003 0.000 0.273 216 A C 0.239 177.889 177.584 0.109 0.000 1.136 216 A CA 0.034 52.123 52.037 0.087 0.000 0.799 216 A CB 0.164 19.231 19.000 0.111 0.000 1.081 216 A HN 0.742 nan 8.150 nan 0.000 0.509 217 A N 2.545 125.409 122.820 0.074 0.000 2.264 217 A HA 0.611 4.929 4.320 -0.003 0.000 0.304 217 A C 0.139 177.807 177.584 0.141 0.000 1.100 217 A CA -0.640 51.464 52.037 0.111 0.000 0.839 217 A CB 0.247 19.284 19.000 0.061 0.000 1.121 217 A HN 1.414 nan 8.150 nan 0.000 0.496 218 L N 1.197 122.527 121.223 0.180 0.000 2.514 218 L HA 0.112 4.450 4.340 -0.003 0.000 0.280 218 L C 0.100 176.963 176.870 -0.012 0.000 1.223 218 L CA 0.499 55.370 54.840 0.051 0.000 0.864 218 L CB -0.059 41.911 42.059 -0.148 0.000 1.118 218 L HN 0.698 nan 8.230 nan 0.000 0.494 219 N N 3.485 122.183 118.700 -0.005 0.000 2.511 219 N HA 0.131 4.870 4.740 -0.003 0.000 0.249 219 N C 0.801 176.330 175.510 0.031 0.000 0.971 219 N CA -0.050 53.012 53.050 0.021 0.000 0.938 219 N CB 1.414 39.933 38.487 0.054 0.000 1.131 219 N HN 0.610 nan 8.380 nan 0.000 0.505 220 V N 1.695 121.615 119.914 0.011 0.000 2.720 220 V HA -0.123 3.996 4.120 -0.003 0.000 0.256 220 V C 1.936 178.085 176.094 0.091 0.000 1.082 220 V CA 1.590 63.917 62.300 0.046 0.000 1.101 220 V CB -0.489 31.346 31.823 0.021 0.000 0.693 220 V HN 0.551 nan 8.190 nan 0.000 0.479 221 E N 3.762 124.004 120.200 0.069 0.000 2.017 221 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 221 E C 1.204 177.848 176.600 0.075 0.000 0.997 221 E CA 1.855 58.292 56.400 0.061 0.000 0.804 221 E CB -0.435 29.293 29.700 0.046 0.000 0.757 221 E HN 0.908 nan 8.360 nan 0.000 0.448 222 N N 0.417 119.174 118.700 0.095 0.000 3.170 222 N HA 0.116 4.855 4.740 -0.003 0.000 0.305 222 N C -1.381 174.232 175.510 0.172 0.000 1.499 222 N CA -0.375 52.733 53.050 0.097 0.000 1.110 222 N CB -0.214 38.317 38.487 0.073 0.000 1.390 222 N HN 0.115 nan 8.380 nan 0.000 0.508 223 F N 0.321 120.262 119.950 -0.015 0.000 2.612 223 F HA 0.524 5.050 4.527 -0.003 0.000 0.332 223 F C -0.824 174.936 175.800 -0.066 0.000 1.167 223 F CA -0.820 57.162 58.000 -0.030 0.000 0.970 223 F CB 1.425 40.400 39.000 -0.042 0.000 1.234 223 F HN -0.026 nan 8.300 nan 0.000 0.453 224 K N 2.527 122.562 120.400 -0.608 0.000 2.267 224 K HA 0.614 4.932 4.320 -0.003 0.000 0.246 224 K C -0.816 175.294 176.600 -0.818 0.000 0.954 224 K CA -0.811 55.118 56.287 -0.597 0.000 0.824 224 K CB 1.891 34.230 32.500 -0.268 0.000 1.167 224 K HN 0.604 nan 8.250 nan 0.000 0.431 225 T N -0.462 113.669 114.554 -0.706 0.000 3.042 225 T HA 0.227 4.575 4.350 -0.003 0.000 0.356 225 T C -0.481 174.074 174.700 -0.243 0.000 1.233 225 T CA -0.941 60.727 62.100 -0.720 0.000 1.038 225 T CB 0.514 68.824 68.868 -0.930 0.000 1.089 225 T HN 0.330 nan 8.240 nan 0.000 0.531 226 D N 2.615 122.992 120.400 -0.039 0.000 2.304 226 D HA 0.234 4.872 4.640 -0.003 0.000 0.247 226 D C 0.170 176.501 176.300 0.052 0.000 1.089 226 D CA -0.501 53.499 54.000 -0.000 0.000 0.910 226 D CB 1.005 41.808 40.800 0.006 0.000 1.199 226 D HN 0.298 nan 8.370 nan 0.000 0.426 227 K N 3.280 123.688 120.400 0.013 0.000 2.295 227 K HA 0.287 4.605 4.320 -0.003 0.000 0.270 227 K C -1.900 174.714 176.600 0.024 0.000 1.011 227 K CA -1.200 55.092 56.287 0.009 0.000 0.953 227 K CB 0.188 32.689 32.500 0.002 0.000 0.956 227 K HN 0.444 nan 8.250 nan 0.000 0.477 228 P HA 0.139 nan 4.420 nan 0.000 0.278 228 P C -0.568 176.812 177.300 0.134 0.000 1.266 228 P CA -0.516 62.625 63.100 0.069 0.000 0.807 228 P CB 0.616 32.362 31.700 0.077 0.000 1.094 229 Q N 0.853 120.724 119.800 0.118 0.000 2.469 229 Q HA 0.107 4.445 4.340 -0.003 0.000 0.279 229 Q C -1.716 174.373 176.000 0.149 0.000 1.097 229 Q CA -1.054 54.810 55.803 0.101 0.000 0.951 229 Q CB -0.964 27.808 28.738 0.057 0.000 1.297 229 Q HN 0.407 nan 8.270 nan 0.000 0.465 230 P HA -0.162 nan 4.420 nan 0.000 0.266 230 P C 0.509 177.726 177.300 -0.137 0.000 1.193 230 P CA 0.252 63.354 63.100 0.003 0.000 0.770 230 P CB 0.579 32.266 31.700 -0.021 0.000 0.836 231 V N 3.056 122.700 119.914 -0.450 0.000 2.392 231 V HA -0.282 3.836 4.120 -0.003 0.000 0.249 231 V C 1.793 177.708 176.094 -0.299 0.000 1.059 231 V CA 2.317 64.222 62.300 -0.657 0.000 1.051 231 V CB -1.145 29.995 31.823 -1.138 0.000 0.658 231 V HN 0.486 nan 8.190 nan 0.000 0.455 232 N N -0.054 118.522 118.700 -0.207 0.000 2.396 232 N HA 0.042 4.781 4.740 -0.003 0.000 0.180 232 N C 1.729 177.192 175.510 -0.078 0.000 1.028 232 N CA 1.115 54.093 53.050 -0.120 0.000 0.893 232 N CB -0.253 38.180 38.487 -0.090 0.000 0.967 232 N HN 0.598 nan 8.380 nan 0.000 0.440 233 A N 0.521 123.299 122.820 -0.070 0.000 1.903 233 A HA 0.053 4.372 4.320 -0.003 0.000 0.213 233 A C 2.035 179.599 177.584 -0.033 0.000 1.185 233 A CA 0.580 52.594 52.037 -0.038 0.000 0.628 233 A CB -0.507 18.481 19.000 -0.021 0.000 0.830 233 A HN 0.139 nan 8.150 nan 0.000 0.446 234 L N -0.760 120.438 121.223 -0.041 0.000 2.012 234 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 234 L C 2.542 179.388 176.870 -0.040 0.000 1.073 234 L CA 1.258 56.082 54.840 -0.026 0.000 0.748 234 L CB -0.490 41.563 42.059 -0.009 0.000 0.891 234 L HN 0.449 nan 8.230 nan 0.000 0.431 235 L N 0.051 121.235 121.223 -0.066 0.000 2.046 235 L HA -0.235 4.104 4.340 -0.003 0.000 0.208 235 L C 2.450 179.293 176.870 -0.045 0.000 1.077 235 L CA 1.838 56.637 54.840 -0.067 0.000 0.747 235 L CB -0.704 41.305 42.059 -0.083 0.000 0.896 235 L HN 0.133 nan 8.230 nan 0.000 0.432 236 K N -0.893 119.487 120.400 -0.033 0.000 2.097 236 K HA -0.224 4.095 4.320 -0.003 0.000 0.205 236 K C 2.063 178.657 176.600 -0.010 0.000 1.050 236 K CA 1.377 57.655 56.287 -0.015 0.000 0.938 236 K CB 0.069 32.560 32.500 -0.014 0.000 0.718 236 K HN 0.308 nan 8.250 nan 0.000 0.442 237 E N 0.523 120.714 120.200 -0.014 0.000 2.072 237 E HA -0.117 4.232 4.350 -0.003 0.000 0.191 237 E C 1.605 178.198 176.600 -0.011 0.000 0.985 237 E CA 1.420 57.815 56.400 -0.009 0.000 0.801 237 E CB -0.148 29.547 29.700 -0.008 0.000 0.750 237 E HN 0.326 nan 8.360 nan 0.000 0.452 238 A N 1.165 123.972 122.820 -0.021 0.000 1.908 238 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 238 A C 2.002 179.572 177.584 -0.024 0.000 1.181 238 A CA 1.776 53.795 52.037 -0.029 0.000 0.627 238 A CB -0.666 18.304 19.000 -0.049 0.000 0.818 238 A HN 0.268 nan 8.150 nan 0.000 0.445 239 E N 0.176 120.364 120.200 -0.019 0.000 2.114 239 E HA -0.235 4.114 4.350 -0.003 0.000 0.199 239 E C 1.921 178.533 176.600 0.021 0.000 1.008 239 E CA 1.644 58.052 56.400 0.013 0.000 0.810 239 E CB -0.298 29.424 29.700 0.038 0.000 0.739 239 E HN 0.690 nan 8.360 nan 0.000 0.456 240 K N -0.224 120.183 120.400 0.012 0.000 2.116 240 K HA 0.028 4.347 4.320 -0.003 0.000 0.203 240 K C 1.950 178.557 176.600 0.012 0.000 1.052 240 K CA 0.657 56.952 56.287 0.014 0.000 0.952 240 K CB 0.283 32.789 32.500 0.010 0.000 0.729 240 K HN -0.076 nan 8.250 nan 0.000 0.446 241 R N -0.129 120.375 120.500 0.005 0.000 2.419 241 R HA 0.102 4.440 4.340 -0.003 0.000 0.235 241 R C 0.256 176.557 176.300 0.001 0.000 0.899 241 R CA -0.145 55.957 56.100 0.004 0.000 1.048 241 R CB -0.155 30.146 30.300 0.001 0.000 1.182 241 R HN 0.124 nan 8.270 nan 0.000 0.544 242 N N 2.210 120.908 118.700 -0.003 0.000 2.447 242 N HA -0.013 4.725 4.740 -0.003 0.000 0.263 242 N C 1.061 176.571 175.510 0.001 0.000 1.226 242 N CA 0.205 53.251 53.050 -0.008 0.000 0.906 242 N CB 0.936 39.410 38.487 -0.020 0.000 1.060 242 N HN 0.087 nan 8.380 nan 0.000 0.468 243 L N 2.455 123.678 121.223 0.001 0.000 2.156 243 L HA -0.109 4.230 4.340 -0.003 0.000 0.208 243 L C 2.246 179.124 176.870 0.012 0.000 1.095 243 L CA 0.575 55.421 54.840 0.009 0.000 0.770 243 L CB -0.287 41.776 42.059 0.006 0.000 0.914 243 L HN 0.504 nan 8.230 nan 0.000 0.439 244 S N 0.368 116.072 115.700 0.006 0.000 2.348 244 S HA -0.181 4.287 4.470 -0.003 0.000 0.221 244 S C 1.868 176.475 174.600 0.012 0.000 1.033 244 S CA 1.174 59.379 58.200 0.008 0.000 1.010 244 S CB -0.375 62.825 63.200 0.001 0.000 0.891 244 S HN 0.207 nan 8.310 nan 0.000 0.442 245 L N 1.525 122.754 121.223 0.010 0.000 2.046 245 L HA 0.019 4.358 4.340 -0.003 0.000 0.208 245 L C 2.088 178.975 176.870 0.028 0.000 1.077 245 L CA 1.356 56.209 54.840 0.023 0.000 0.747 245 L CB -0.895 41.176 42.059 0.020 0.000 0.896 245 L HN 0.276 nan 8.230 nan 0.000 0.432 246 L N -0.657 120.581 121.223 0.024 0.000 2.046 246 L HA -0.242 4.096 4.340 -0.003 0.000 0.208 246 L C 2.559 179.446 176.870 0.028 0.000 1.077 246 L CA 1.929 56.786 54.840 0.028 0.000 0.747 246 L CB -0.765 41.311 42.059 0.028 0.000 0.896 246 L HN 0.486 nan 8.230 nan 0.000 0.432 247 Q N -0.919 118.896 119.800 0.026 0.000 2.124 247 Q HA -0.204 4.134 4.340 -0.003 0.000 0.202 247 Q C 2.094 178.106 176.000 0.019 0.000 0.977 247 Q CA 1.570 57.388 55.803 0.026 0.000 0.850 247 Q CB -0.129 28.625 28.738 0.027 0.000 0.901 247 Q HN 0.673 nan 8.270 nan 0.000 0.429 248 A N 1.109 123.939 122.820 0.017 0.000 1.933 248 A HA -0.188 4.131 4.320 -0.003 0.000 0.218 248 A C 2.028 179.614 177.584 0.003 0.000 1.175 248 A CA 1.292 53.334 52.037 0.008 0.000 0.628 248 A CB -0.421 18.586 19.000 0.011 0.000 0.814 248 A HN 0.349 nan 8.150 nan 0.000 0.444 249 R N -0.648 119.861 120.500 0.014 0.000 2.081 249 R HA -0.068 4.271 4.340 -0.003 0.000 0.235 249 R C 1.990 178.303 176.300 0.022 0.000 1.131 249 R CA 1.512 57.622 56.100 0.016 0.000 0.960 249 R CB -0.536 29.779 30.300 0.026 0.000 0.856 249 R HN 0.490 nan 8.270 nan 0.000 0.436 250 L N 0.118 121.356 121.223 0.024 0.000 2.109 250 L HA -0.101 4.238 4.340 -0.003 0.000 0.207 250 L C 2.341 179.227 176.870 0.026 0.000 1.086 250 L CA 1.003 55.860 54.840 0.028 0.000 0.760 250 L CB -0.191 41.885 42.059 0.027 0.000 0.910 250 L HN 0.104 nan 8.230 nan 0.000 0.437 251 S N -0.875 114.836 115.700 0.017 0.000 2.402 251 S HA -0.231 4.238 4.470 -0.003 0.000 0.229 251 S C 1.888 176.497 174.600 0.015 0.000 1.021 251 S CA 1.052 59.260 58.200 0.014 0.000 0.974 251 S CB -0.143 63.059 63.200 0.004 0.000 0.800 251 S HN 0.426 nan 8.310 nan 0.000 0.484 252 Q N 0.832 120.629 119.800 -0.004 0.000 2.083 252 Q HA -0.177 4.161 4.340 -0.003 0.000 0.198 252 Q C 1.756 177.821 176.000 0.108 0.000 0.969 252 Q CA 1.452 57.241 55.803 -0.023 0.000 0.838 252 Q CB -0.174 28.506 28.738 -0.098 0.000 0.900 252 Q HN 0.397 nan 8.270 nan 0.000 0.436 253 D N 0.184 120.637 120.400 0.089 0.000 2.182 253 D HA -0.182 4.456 4.640 -0.003 0.000 0.201 253 D C 1.820 178.177 176.300 0.094 0.000 0.986 253 D CA 0.641 54.702 54.000 0.101 0.000 0.847 253 D CB -0.172 40.666 40.800 0.063 0.000 0.942 253 D HN 0.257 nan 8.370 nan 0.000 0.467 254 L N 0.172 121.439 121.223 0.074 0.000 2.044 254 L HA -0.001 4.337 4.340 -0.003 0.000 0.205 254 L C 2.185 179.107 176.870 0.088 0.000 1.075 254 L CA 1.747 56.623 54.840 0.060 0.000 0.747 254 L CB -1.161 40.920 42.059 0.037 0.000 0.903 254 L HN 0.095 nan 8.230 nan 0.000 0.435 255 A N 0.248 123.142 122.820 0.124 0.000 1.933 255 A HA -0.267 4.051 4.320 -0.003 0.000 0.218 255 A C 2.301 180.035 177.584 0.249 0.000 1.175 255 A CA 1.704 53.849 52.037 0.180 0.000 0.628 255 A CB -0.530 18.582 19.000 0.186 0.000 0.814 255 A HN 0.503 nan 8.150 nan 0.000 0.444 256 R N 0.234 120.920 120.500 0.311 0.000 2.070 256 R HA -0.181 4.157 4.340 -0.003 0.000 0.233 256 R C 1.989 178.300 176.300 0.018 0.000 1.137 256 R CA 2.149 58.314 56.100 0.109 0.000 0.945 256 R CB -0.618 29.762 30.300 0.134 0.000 0.845 256 R HN 0.418 nan 8.270 nan 0.000 0.430 257 E N 0.499 120.727 120.200 0.047 0.000 2.130 257 E HA -0.227 4.122 4.350 -0.003 0.000 0.196 257 E C 1.924 178.538 176.600 0.023 0.000 0.998 257 E CA 1.892 58.309 56.400 0.027 0.000 0.806 257 E CB -0.127 29.595 29.700 0.036 0.000 0.738 257 E HN 0.574 nan 8.360 nan 0.000 0.459 258 Q N -0.488 119.333 119.800 0.036 0.000 2.226 258 Q HA -0.111 4.227 4.340 -0.003 0.000 0.204 258 Q C 2.230 178.238 176.000 0.014 0.000 0.975 258 Q CA 1.305 57.126 55.803 0.030 0.000 0.866 258 Q CB -0.122 28.643 28.738 0.046 0.000 0.915 258 Q HN 0.437 nan 8.270 nan 0.000 0.440 259 I N 0.339 120.907 120.570 -0.003 0.000 2.252 259 I HA -0.267 3.902 4.170 -0.003 0.000 0.245 259 I C 2.268 178.367 176.117 -0.030 0.000 1.102 259 I CA 0.878 62.158 61.300 -0.033 0.000 1.385 259 I CB -0.351 37.589 38.000 -0.099 0.000 1.064 259 I HN 0.162 nan 8.210 nan 0.000 0.414 260 R N 0.757 121.241 120.500 -0.026 0.000 2.083 260 R HA -0.248 4.090 4.340 -0.003 0.000 0.237 260 R C 2.168 178.469 176.300 0.001 0.000 1.137 260 R CA 1.602 57.696 56.100 -0.011 0.000 0.951 260 R CB -0.888 29.411 30.300 -0.003 0.000 0.851 260 R HN 0.542 nan 8.270 nan 0.000 0.434 261 Q N 0.337 120.140 119.800 0.005 0.000 2.061 261 Q HA -0.156 4.183 4.340 -0.003 0.000 0.204 261 Q C 2.036 178.027 176.000 -0.016 0.000 0.984 261 Q CA 1.978 57.784 55.803 0.005 0.000 0.846 261 Q CB -0.107 28.636 28.738 0.008 0.000 0.902 261 Q HN 0.369 nan 8.270 nan 0.000 0.421 262 A N 0.563 123.369 122.820 -0.023 0.000 1.908 262 A HA -0.245 4.074 4.320 -0.003 0.000 0.218 262 A C 1.895 179.435 177.584 -0.074 0.000 1.181 262 A CA 1.728 53.737 52.037 -0.045 0.000 0.627 262 A CB -0.596 18.387 19.000 -0.030 0.000 0.818 262 A HN 0.555 nan 8.150 nan 0.000 0.445 263 Q N -0.498 119.280 119.800 -0.037 0.000 2.364 263 Q HA -0.124 4.215 4.340 -0.003 0.000 0.207 263 Q C 0.770 176.767 176.000 -0.005 0.000 0.970 263 Q CA 0.994 56.793 55.803 -0.007 0.000 0.888 263 Q CB -0.071 28.683 28.738 0.026 0.000 0.951 263 Q HN 0.606 nan 8.270 nan 0.000 0.469 264 D N -0.368 120.022 120.400 -0.017 0.000 2.347 264 D HA -0.052 4.587 4.640 -0.003 0.000 0.215 264 D C 1.701 177.987 176.300 -0.023 0.000 0.976 264 D CA 0.696 54.702 54.000 0.010 0.000 0.884 264 D CB 0.019 40.836 40.800 0.029 0.000 0.915 264 D HN 0.360 nan 8.370 nan 0.000 0.526 265 G N 0.066 108.795 108.800 -0.118 0.000 2.471 265 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.219 265 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.219 265 G C 1.344 176.155 174.900 -0.148 0.000 1.125 265 G CA 0.404 45.404 45.100 -0.167 0.000 0.775 265 G HN 0.362 nan 8.290 nan 0.000 0.548 266 H N -0.101 118.977 119.070 0.013 0.000 2.502 266 H HA 0.183 4.738 4.556 -0.002 0.000 0.283 266 H C 1.175 176.520 175.328 0.029 0.000 1.015 266 H CA 0.126 56.188 56.048 0.023 0.000 1.298 266 H CB 0.008 29.788 29.762 0.031 0.000 1.411 266 H HN 0.239 nan 8.280 nan 0.000 0.556 267 L N 2.581 123.885 121.223 0.135 0.000 2.439 267 L HA 0.214 4.552 4.340 -0.003 0.000 0.261 267 L C -1.726 175.190 176.870 0.078 0.000 1.153 267 L CA -1.954 52.959 54.840 0.122 0.000 0.808 267 L CB 0.292 42.428 42.059 0.128 0.000 1.126 267 L HN -0.025 nan 8.230 nan 0.000 0.460 268 P HA 0.138 nan 4.420 nan 0.000 0.274 268 P C -0.820 176.476 177.300 -0.008 0.000 1.231 268 P CA -0.272 62.819 63.100 -0.015 0.000 0.790 268 P CB 1.005 32.831 31.700 0.209 0.000 0.951 269 T N -0.365 113.965 114.554 -0.373 0.000 2.916 269 T HA 0.615 4.963 4.350 -0.003 0.000 0.298 269 T C -1.120 173.147 174.700 -0.722 0.000 1.031 269 T CA -0.790 61.018 62.100 -0.486 0.000 0.993 269 T CB 1.156 69.854 68.868 -0.284 0.000 1.045 269 T HN 0.269 nan 8.240 nan 0.000 0.454 270 L N 2.165 122.790 121.223 -0.998 0.000 2.381 270 L HA 0.758 5.096 4.340 -0.003 0.000 0.274 270 L C -1.791 174.873 176.870 -0.343 0.000 0.988 270 L CA -0.181 54.294 54.840 -0.608 0.000 0.824 270 L CB 1.902 43.587 42.059 -0.623 0.000 1.263 270 L HN 0.866 nan 8.230 nan 0.000 0.410 271 D N 4.532 124.828 120.400 -0.173 0.000 2.649 271 D HA 0.491 5.129 4.640 -0.003 0.000 0.249 271 D C -1.088 175.185 176.300 -0.044 0.000 1.112 271 D CA -0.351 53.588 54.000 -0.102 0.000 0.850 271 D CB 2.210 42.951 40.800 -0.098 0.000 1.399 271 D HN 0.398 nan 8.370 nan 0.000 0.503 272 L N 2.392 123.602 121.223 -0.023 0.000 2.350 272 L HA 0.694 5.032 4.340 -0.003 0.000 0.275 272 L C -0.418 176.447 176.870 -0.009 0.000 1.099 272 L CA 0.243 55.082 54.840 -0.002 0.000 0.808 272 L CB 1.085 43.153 42.059 0.014 0.000 1.149 272 L HN 0.627 nan 8.230 nan 0.000 0.442 273 T N 2.457 117.008 114.554 -0.004 0.000 2.952 273 T HA 0.921 5.269 4.350 -0.003 0.000 0.305 273 T C -0.809 173.892 174.700 0.000 0.000 1.064 273 T CA -0.206 61.891 62.100 -0.006 0.000 1.008 273 T CB 1.460 70.322 68.868 -0.010 0.000 1.078 273 T HN 1.084 nan 8.240 nan 0.000 0.459 274 A N 1.919 124.739 122.820 -0.000 0.000 2.515 274 A HA 0.964 5.283 4.320 -0.003 0.000 0.298 274 A C -0.338 177.247 177.584 0.001 0.000 1.059 274 A CA -0.660 51.378 52.037 0.003 0.000 0.698 274 A CB 1.650 20.653 19.000 0.005 0.000 1.289 274 A HN 1.981 nan 8.150 nan 0.000 0.404 275 S N 0.070 115.771 115.700 0.002 0.000 2.533 275 S HA 0.775 5.243 4.470 -0.003 0.000 0.271 275 S C -0.635 173.967 174.600 0.003 0.000 1.143 275 S CA -0.219 57.982 58.200 0.002 0.000 0.891 275 S CB 1.633 64.834 63.200 0.001 0.000 1.105 275 S HN 1.573 nan 8.310 nan 0.000 0.468 276 T N 0.946 115.502 114.554 0.003 0.000 2.888 276 T HA 0.876 5.224 4.350 -0.003 0.000 0.284 276 T C 0.168 174.871 174.700 0.004 0.000 1.017 276 T CA 0.311 62.414 62.100 0.004 0.000 1.022 276 T CB 0.922 69.792 68.868 0.004 0.000 1.013 276 T HN 1.670 nan 8.240 nan 0.000 0.465 277 G N 2.179 110.982 108.800 0.005 0.000 2.495 277 G HA2 0.606 4.564 3.960 -0.003 0.000 0.294 277 G HA3 0.606 4.564 3.960 -0.003 0.000 0.294 277 G C -1.705 173.199 174.900 0.007 0.000 1.397 277 G CA -0.467 44.637 45.100 0.006 0.000 0.790 277 G HN 1.157 nan 8.290 nan 0.000 0.486 278 I N -2.948 117.628 120.570 0.009 0.000 2.827 278 I HA 0.858 5.026 4.170 -0.003 0.000 0.298 278 I C -0.628 175.496 176.117 0.013 0.000 1.235 278 I CA -0.865 60.441 61.300 0.010 0.000 1.021 278 I CB 2.153 40.159 38.000 0.009 0.000 1.259 278 I HN 0.457 nan 8.210 nan 0.000 0.427 279 S N 1.737 117.444 115.700 0.012 0.000 2.599 279 S HA 0.642 5.110 4.470 -0.003 0.000 0.287 279 S C -1.643 172.965 174.600 0.014 0.000 1.105 279 S CA -0.407 57.801 58.200 0.014 0.000 0.899 279 S CB 1.911 65.117 63.200 0.011 0.000 1.100 279 S HN 0.805 nan 8.310 nan 0.000 0.482 280 D N 1.656 122.064 120.400 0.014 0.000 2.354 280 D HA 0.271 4.909 4.640 -0.003 0.000 0.230 280 D C -1.393 174.902 176.300 -0.009 0.000 1.361 280 D CA -0.122 53.884 54.000 0.009 0.000 0.992 280 D CB 1.269 42.080 40.800 0.019 0.000 1.409 280 D HN 0.443 nan 8.370 nan 0.000 0.573 281 T N 1.556 116.087 114.554 -0.040 0.000 2.795 281 T HA 0.640 4.989 4.350 -0.003 0.000 0.282 281 T C -0.167 174.429 174.700 -0.174 0.000 0.980 281 T CA -0.588 61.426 62.100 -0.142 0.000 1.012 281 T CB 1.404 70.164 68.868 -0.181 0.000 0.936 281 T HN 0.146 nan 8.240 nan 0.000 0.457 282 S N 1.794 117.350 115.700 -0.240 0.000 2.594 282 S HA 0.482 4.950 4.470 -0.003 0.000 0.296 282 S C -1.386 173.106 174.600 -0.180 0.000 1.124 282 S CA -0.822 57.312 58.200 -0.110 0.000 1.011 282 S CB 0.622 63.831 63.200 0.015 0.000 1.016 282 S HN 0.603 nan 8.310 nan 0.000 0.485 283 Y N 2.224 122.644 120.300 0.201 0.000 2.353 283 Y HA 0.525 5.073 4.550 -0.003 0.000 0.340 283 Y C 0.706 176.668 175.900 0.104 0.000 0.972 283 Y CA -0.447 57.760 58.100 0.178 0.000 1.157 283 Y CB 1.175 39.784 38.460 0.247 0.000 1.157 283 Y HN 0.685 nan 8.280 nan 0.000 0.495 284 S N 1.817 117.623 115.700 0.176 0.000 2.575 284 S HA 0.973 5.441 4.470 -0.003 0.000 0.278 284 S C -0.387 174.258 174.600 0.074 0.000 1.139 284 S CA -0.438 57.811 58.200 0.081 0.000 0.954 284 S CB 1.890 65.138 63.200 0.080 0.000 1.054 284 S HN 1.171 nan 8.310 nan 0.000 0.483 285 G N 1.161 109.973 108.800 0.020 0.000 2.339 285 G HA2 0.373 4.332 3.960 -0.003 0.000 0.302 285 G HA3 0.373 4.332 3.960 -0.003 0.000 0.302 285 G C 0.153 175.047 174.900 -0.009 0.000 1.425 285 G CA -0.164 44.952 45.100 0.027 0.000 0.899 285 G HN 0.806 nan 8.290 nan 0.000 0.619 286 S N 0.010 115.712 115.700 0.003 0.000 2.434 286 S HA -0.278 4.191 4.470 -0.003 0.000 0.240 286 S C 2.197 176.781 174.600 -0.026 0.000 1.052 286 S CA 2.040 60.235 58.200 -0.008 0.000 1.198 286 S CB -0.371 62.832 63.200 0.006 0.000 1.124 286 S HN 0.769 nan 8.310 nan 0.000 0.426 287 K N 0.084 120.473 120.400 -0.019 0.000 2.097 287 K HA -0.063 4.255 4.320 -0.003 0.000 0.206 287 K C 1.989 178.552 176.600 -0.062 0.000 1.049 287 K CA 1.517 57.786 56.287 -0.030 0.000 0.933 287 K CB -0.263 32.227 32.500 -0.017 0.000 0.717 287 K HN 0.343 nan 8.250 nan 0.000 0.442 288 T N 0.418 114.925 114.554 -0.078 0.000 3.169 288 T HA 0.127 4.476 4.350 -0.003 0.000 0.250 288 T C 0.061 174.563 174.700 -0.330 0.000 1.111 288 T CA -0.221 61.782 62.100 -0.161 0.000 1.010 288 T CB -0.050 68.769 68.868 -0.082 0.000 0.984 288 T HN 0.164 nan 8.240 nan 0.000 0.537 289 R N 1.907 122.281 120.500 -0.211 0.000 3.572 289 R HA 0.360 4.698 4.340 -0.003 0.000 0.186 289 R C 0.767 176.940 176.300 -0.211 0.000 1.727 289 R CA 0.278 56.246 56.100 -0.219 0.000 1.267 289 R CB -0.714 29.523 30.300 -0.104 0.000 1.318 289 R HN 0.424 nan 8.270 nan 0.000 0.718 290 G N 0.429 109.006 108.800 -0.371 0.000 3.153 290 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.686 290 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.686 290 G C -0.777 174.082 174.900 -0.067 0.000 0.995 290 G CA -0.520 44.496 45.100 -0.141 0.000 0.783 290 G HN 0.608 nan 8.290 nan 0.000 0.551 291 A N 2.482 125.347 122.820 0.074 0.000 2.457 291 A HA 1.070 5.388 4.320 -0.003 0.000 0.283 291 A C 1.033 178.662 177.584 0.075 0.000 1.166 291 A CA 1.404 53.478 52.037 0.062 0.000 0.740 291 A CB 0.812 19.853 19.000 0.068 0.000 1.181 291 A HN 2.908 nan 8.150 nan 0.000 0.446 292 A N 2.167 125.010 122.820 0.038 0.000 2.071 292 A HA -0.108 4.210 4.320 -0.003 0.000 0.352 292 A C 1.633 179.240 177.584 0.039 0.000 1.707 292 A CA 2.083 54.138 52.037 0.029 0.000 1.053 292 A CB -1.516 17.495 19.000 0.018 0.000 1.473 292 A HN 2.566 nan 8.150 nan 0.000 0.701 293 G N -2.669 106.157 108.800 0.044 0.000 4.142 293 G HA2 0.592 4.551 3.960 -0.003 0.000 0.310 293 G HA3 0.592 4.551 3.960 -0.003 0.000 0.310 293 G C 0.408 175.333 174.900 0.042 0.000 1.384 293 G CA 1.101 46.226 45.100 0.041 0.000 0.838 293 G HN 1.812 nan 8.290 nan 0.000 0.512 294 T N -0.443 114.172 114.554 0.102 0.000 4.146 294 T HA -0.292 4.057 4.350 -0.003 0.000 0.336 294 T C 1.332 175.997 174.700 -0.057 0.000 0.762 294 T CA 1.329 63.459 62.100 0.049 0.000 1.914 294 T CB -1.342 67.482 68.868 -0.074 0.000 1.897 294 T HN 0.602 nan 8.240 nan 0.000 0.862 295 Q N 0.239 120.079 119.800 0.067 0.000 2.488 295 Q HA -0.038 4.301 4.340 -0.003 0.000 0.211 295 Q C 0.509 176.502 176.000 -0.011 0.000 0.967 295 Q CA 0.434 56.240 55.803 0.005 0.000 0.926 295 Q CB 0.069 28.814 28.738 0.011 0.000 0.992 295 Q HN 0.928 nan 8.270 nan 0.000 0.506 296 Y N 0.029 120.265 120.300 -0.106 0.000 2.496 296 Y HA 0.216 4.764 4.550 -0.003 0.000 0.334 296 Y C -0.782 175.075 175.900 -0.073 0.000 1.080 296 Y CA -1.273 56.711 58.100 -0.194 0.000 1.355 296 Y CB 0.075 38.483 38.460 -0.087 0.000 1.193 296 Y HN -0.117 nan 8.280 nan 0.000 0.523 297 D N 2.959 123.268 120.400 -0.152 0.000 2.885 297 D HA -0.027 4.611 4.640 -0.003 0.000 0.234 297 D C -0.714 175.751 176.300 0.276 0.000 1.129 297 D CA 0.263 54.294 54.000 0.051 0.000 0.991 297 D CB -0.432 40.417 40.800 0.081 0.000 1.137 297 D HN 0.530 nan 8.370 nan 0.000 0.459 298 D N 1.464 121.939 120.400 0.126 0.000 2.359 298 D HA -0.003 4.635 4.640 -0.003 0.000 0.273 298 D C -0.172 176.146 176.300 0.029 0.000 1.362 298 D CA 0.438 54.493 54.000 0.093 0.000 1.010 298 D CB 0.177 40.965 40.800 -0.019 0.000 1.090 298 D HN 0.241 nan 8.370 nan 0.000 0.521 299 S N 2.342 118.075 115.700 0.055 0.000 2.614 299 S HA 0.274 4.742 4.470 -0.003 0.000 0.288 299 S C -0.517 174.095 174.600 0.021 0.000 1.137 299 S CA -1.143 57.075 58.200 0.029 0.000 0.992 299 S CB 1.888 65.112 63.200 0.039 0.000 1.026 299 S HN 0.230 nan 8.310 nan 0.000 0.486 300 N N 3.951 122.658 118.700 0.012 0.000 2.589 300 N HA 0.312 5.051 4.740 -0.003 0.000 0.232 300 N C -0.645 174.871 175.510 0.010 0.000 1.015 300 N CA -0.181 52.875 53.050 0.011 0.000 0.931 300 N CB 0.456 38.949 38.487 0.009 0.000 1.150 300 N HN 0.725 nan 8.380 nan 0.000 0.512 301 M N 0.970 120.577 119.600 0.011 0.000 2.227 301 M HA 0.408 4.886 4.480 -0.003 0.000 0.316 301 M C 0.626 176.931 176.300 0.009 0.000 1.144 301 M CA -0.330 54.976 55.300 0.010 0.000 1.121 301 M CB 1.454 34.061 32.600 0.012 0.000 1.440 301 M HN 0.514 nan 8.290 nan 0.000 0.473 302 G N 1.539 110.344 108.800 0.007 0.000 2.728 302 G HA2 0.514 4.473 3.960 -0.003 0.000 0.294 302 G HA3 0.514 4.473 3.960 -0.003 0.000 0.294 302 G C -1.902 173.002 174.900 0.006 0.000 1.398 302 G CA -0.488 44.616 45.100 0.007 0.000 1.183 302 G HN 0.602 nan 8.290 nan 0.000 0.578 303 Q N 0.960 120.764 119.800 0.006 0.000 2.268 303 Q HA 0.295 4.633 4.340 -0.003 0.000 0.266 303 Q C -0.940 175.063 176.000 0.005 0.000 1.006 303 Q CA -0.942 54.865 55.803 0.006 0.000 0.824 303 Q CB 2.339 31.080 28.738 0.006 0.000 1.306 303 Q HN 0.563 nan 8.270 nan 0.000 0.424 304 N N 3.382 122.085 118.700 0.005 0.000 2.472 304 N HA 0.327 5.065 4.740 -0.003 0.000 0.277 304 N C -1.052 174.462 175.510 0.006 0.000 1.081 304 N CA -0.145 52.908 53.050 0.005 0.000 0.973 304 N CB 1.135 39.626 38.487 0.005 0.000 1.105 304 N HN 0.500 nan 8.380 nan 0.000 0.470 305 K N -1.046 119.358 120.400 0.006 0.000 2.523 305 K HA 0.611 4.929 4.320 -0.003 0.000 0.257 305 K C -1.685 174.919 176.600 0.007 0.000 0.932 305 K CA -0.918 55.373 56.287 0.006 0.000 0.812 305 K CB 1.866 34.370 32.500 0.006 0.000 1.326 305 K HN 0.160 nan 8.250 nan 0.000 0.433 306 V N 0.890 120.809 119.914 0.008 0.000 2.823 306 V HA 0.922 5.040 4.120 -0.003 0.000 0.312 306 V C -0.855 175.246 176.094 0.011 0.000 1.072 306 V CA 0.060 62.366 62.300 0.010 0.000 0.937 306 V CB 1.847 33.676 31.823 0.012 0.000 1.013 306 V HN 1.067 nan 8.190 nan 0.000 0.430 307 G N 4.788 113.595 108.800 0.012 0.000 2.703 307 G HA2 0.634 4.592 3.960 -0.003 0.000 0.294 307 G HA3 0.634 4.592 3.960 -0.003 0.000 0.294 307 G C -2.227 172.682 174.900 0.016 0.000 1.451 307 G CA -0.700 44.409 45.100 0.014 0.000 0.869 307 G HN 0.818 nan 8.290 nan 0.000 0.516 308 L N 0.580 121.817 121.223 0.023 0.000 2.362 308 L HA 0.782 5.120 4.340 -0.003 0.000 0.271 308 L C 0.101 176.994 176.870 0.039 0.000 1.002 308 L CA -0.914 53.944 54.840 0.030 0.000 0.818 308 L CB 2.515 44.602 42.059 0.047 0.000 1.298 308 L HN 0.499 nan 8.230 nan 0.000 0.420 309 S N 2.026 117.744 115.700 0.031 0.000 2.756 309 S HA 0.519 4.987 4.470 -0.003 0.000 0.303 309 S C -1.067 173.563 174.600 0.051 0.000 1.135 309 S CA -0.459 57.765 58.200 0.040 0.000 1.066 309 S CB 0.471 63.671 63.200 0.001 0.000 1.008 309 S HN 0.361 nan 8.310 nan 0.000 0.482 310 F N 4.654 124.577 119.950 -0.046 0.000 2.379 310 F HA 0.731 5.256 4.527 -0.004 0.000 0.332 310 F C 0.119 175.899 175.800 -0.034 0.000 1.096 310 F CA -0.067 57.903 58.000 -0.050 0.000 1.105 310 F CB 1.336 40.333 39.000 -0.004 0.000 1.189 310 F HN 0.520 nan 8.300 nan 0.000 0.515 311 S N 6.513 121.700 115.700 -0.854 0.000 2.543 311 S HA 0.688 5.156 4.470 -0.003 0.000 0.271 311 S C -1.962 172.232 174.600 -0.676 0.000 1.148 311 S CA -0.836 57.040 58.200 -0.540 0.000 0.914 311 S CB 1.617 64.650 63.200 -0.279 0.000 1.096 311 S HN 0.929 nan 8.310 nan 0.000 0.471 312 L N 2.769 123.803 121.223 -0.315 0.000 2.482 312 L HA 0.723 5.061 4.340 -0.003 0.000 0.269 312 L C -2.884 173.975 176.870 -0.019 0.000 0.967 312 L CA -1.328 53.428 54.840 -0.140 0.000 0.851 312 L CB 1.178 43.252 42.059 0.025 0.000 1.242 312 L HN 0.589 nan 8.230 nan 0.000 0.404 313 P HA 0.246 nan 4.420 nan 0.000 0.266 313 P C 0.159 177.518 177.300 0.097 0.000 1.195 313 P CA -0.251 62.876 63.100 0.045 0.000 0.768 313 P CB 0.683 32.412 31.700 0.048 0.000 0.838 314 I N 0.218 120.858 120.570 0.115 0.000 3.812 314 I HA 0.196 4.365 4.170 -0.003 0.000 0.292 314 I C 0.055 176.313 176.117 0.236 0.000 1.206 314 I CA 0.642 62.028 61.300 0.143 0.000 1.370 314 I CB -0.611 37.458 38.000 0.116 0.000 1.328 314 I HN 0.315 nan 8.210 nan 0.000 0.453 315 Y N 1.460 121.793 120.300 0.055 0.000 2.521 315 Y HA 0.453 5.004 4.550 0.002 0.000 0.328 315 Y C -1.077 174.849 175.900 0.045 0.000 1.151 315 Y CA -0.962 57.172 58.100 0.057 0.000 1.054 315 Y CB 1.303 39.786 38.460 0.039 0.000 1.338 315 Y HN 0.030 nan 8.280 nan 0.000 0.453 316 Q N 3.997 123.431 119.800 -0.611 0.000 2.805 316 Q HA 0.340 4.678 4.340 -0.003 0.000 0.360 316 Q C 0.605 176.216 176.000 -0.649 0.000 0.832 316 Q CA 0.121 55.641 55.803 -0.472 0.000 1.020 316 Q CB 1.256 29.859 28.738 -0.225 0.000 1.444 316 Q HN 1.142 nan 8.270 nan 0.000 0.391 317 G N 0.274 108.406 108.800 -1.113 0.000 2.258 317 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.274 317 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.274 317 G C 0.792 175.483 174.900 -0.348 0.000 1.021 317 G CA 0.613 45.371 45.100 -0.570 0.000 0.798 317 G HN 0.994 nan 8.290 nan 0.000 0.507 318 G N -1.187 107.320 108.800 -0.490 0.000 2.153 318 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.252 318 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.252 318 G C 1.090 175.956 174.900 -0.057 0.000 0.994 318 G CA 1.442 46.510 45.100 -0.055 0.000 0.698 318 G HN 1.382 nan 8.290 nan 0.000 0.521 319 M N -0.036 119.484 119.600 -0.133 0.000 2.067 319 M HA -0.080 4.398 4.480 -0.003 0.000 0.260 319 M C 2.495 178.752 176.300 -0.071 0.000 1.069 319 M CA 2.669 57.914 55.300 -0.090 0.000 1.117 319 M CB -0.269 32.263 32.600 -0.114 0.000 1.334 319 M HN 0.224 nan 8.290 nan 0.000 0.407 320 V N 1.941 121.796 119.914 -0.100 0.000 2.287 320 V HA -0.308 3.811 4.120 -0.003 0.000 0.248 320 V C 1.850 177.905 176.094 -0.065 0.000 1.053 320 V CA 2.403 64.610 62.300 -0.156 0.000 1.027 320 V CB -1.589 29.998 31.823 -0.394 0.000 0.646 320 V HN 0.546 nan 8.190 nan 0.000 0.447 321 N N 0.214 118.943 118.700 0.048 0.000 2.120 321 N HA -0.163 4.576 4.740 -0.003 0.000 0.188 321 N C 2.036 177.580 175.510 0.058 0.000 1.024 321 N CA 1.603 54.713 53.050 0.101 0.000 0.852 321 N CB -0.592 37.980 38.487 0.142 0.000 1.003 321 N HN 0.395 nan 8.380 nan 0.000 0.424 322 S N 0.512 116.237 115.700 0.042 0.000 2.356 322 S HA -0.165 4.303 4.470 -0.003 0.000 0.223 322 S C 1.806 176.429 174.600 0.038 0.000 1.032 322 S CA 1.202 59.429 58.200 0.044 0.000 1.005 322 S CB -0.215 63.003 63.200 0.029 0.000 0.867 322 S HN 0.324 nan 8.310 nan 0.000 0.449 323 Q N -0.108 119.697 119.800 0.008 0.000 2.170 323 Q HA -0.078 4.260 4.340 -0.003 0.000 0.203 323 Q C 2.191 178.195 176.000 0.007 0.000 0.976 323 Q CA 1.637 57.440 55.803 0.000 0.000 0.858 323 Q CB -0.160 28.559 28.738 -0.032 0.000 0.907 323 Q HN 0.455 nan 8.270 nan 0.000 0.433 324 V N 0.697 120.613 119.914 0.003 0.000 2.283 324 V HA -0.239 3.879 4.120 -0.003 0.000 0.243 324 V C 1.987 178.082 176.094 0.001 0.000 1.039 324 V CA 1.728 64.028 62.300 0.000 0.000 1.016 324 V CB -0.392 31.436 31.823 0.010 0.000 0.650 324 V HN 0.243 nan 8.190 nan 0.000 0.449 325 K N -0.285 120.126 120.400 0.018 0.000 2.103 325 K HA -0.240 4.078 4.320 -0.003 0.000 0.207 325 K C 2.326 178.984 176.600 0.097 0.000 1.048 325 K CA 1.692 57.984 56.287 0.009 0.000 0.930 325 K CB -0.201 32.341 32.500 0.071 0.000 0.716 325 K HN 0.533 nan 8.250 nan 0.000 0.444 326 Q N -0.251 119.638 119.800 0.148 0.000 2.050 326 Q HA -0.152 4.187 4.340 -0.003 0.000 0.202 326 Q C 2.153 178.244 176.000 0.151 0.000 0.980 326 Q CA 1.585 57.502 55.803 0.191 0.000 0.840 326 Q CB -0.173 28.631 28.738 0.110 0.000 0.898 326 Q HN 0.356 nan 8.270 nan 0.000 0.424 327 A N 0.788 123.656 122.820 0.080 0.000 1.972 327 A HA -0.247 4.071 4.320 -0.003 0.000 0.219 327 A C 1.924 179.554 177.584 0.076 0.000 1.169 327 A CA 1.442 53.520 52.037 0.067 0.000 0.635 327 A CB -0.360 18.657 19.000 0.028 0.000 0.810 327 A HN 0.354 nan 8.150 nan 0.000 0.446 328 Q N -1.810 117.994 119.800 0.007 0.000 2.083 328 Q HA -0.146 4.193 4.340 -0.003 0.000 0.198 328 Q C 1.852 177.863 176.000 0.019 0.000 0.969 328 Q CA 1.571 57.346 55.803 -0.047 0.000 0.838 328 Q CB -0.283 28.338 28.738 -0.196 0.000 0.900 328 Q HN 0.809 nan 8.270 nan 0.000 0.436 329 Y N 1.070 121.428 120.300 0.097 0.000 2.181 329 Y HA -0.223 4.325 4.550 -0.003 0.000 0.288 329 Y C 2.174 178.125 175.900 0.085 0.000 1.146 329 Y CA 1.197 59.348 58.100 0.084 0.000 1.164 329 Y CB -0.546 37.945 38.460 0.051 0.000 0.982 329 Y HN 0.269 nan 8.280 nan 0.000 0.515 330 N N -0.173 118.670 118.700 0.237 0.000 2.149 330 N HA -0.260 4.479 4.740 -0.003 0.000 0.188 330 N C 1.993 177.590 175.510 0.145 0.000 1.019 330 N CA 1.232 54.375 53.050 0.155 0.000 0.857 330 N CB -0.453 38.108 38.487 0.123 0.000 0.997 330 N HN 0.358 nan 8.380 nan 0.000 0.426 331 F N 1.918 121.891 119.950 0.039 0.000 2.171 331 F HA -0.134 4.391 4.527 -0.002 0.000 0.300 331 F C 2.106 177.921 175.800 0.025 0.000 1.090 331 F CA 1.030 59.041 58.000 0.019 0.000 1.293 331 F CB -0.268 38.731 39.000 -0.002 0.000 1.013 331 F HN -0.148 nan 8.300 nan 0.000 0.486 332 V N 0.475 120.452 119.914 0.105 0.000 2.407 332 V HA -0.233 3.886 4.120 -0.003 0.000 0.248 332 V C 2.781 178.841 176.094 -0.056 0.000 1.055 332 V CA 1.832 64.141 62.300 0.015 0.000 1.049 332 V CB -1.783 30.124 31.823 0.141 0.000 0.662 332 V HN 0.536 nan 8.190 nan 0.000 0.455 333 G N -0.177 108.620 108.800 -0.006 0.000 2.418 333 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.217 333 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.217 333 G C 1.743 176.597 174.900 -0.077 0.000 1.158 333 G CA 1.006 46.093 45.100 -0.020 0.000 0.771 333 G HN 0.617 nan 8.290 nan 0.000 0.545 334 A N 0.608 123.350 122.820 -0.129 0.000 1.969 334 A HA 0.076 4.394 4.320 -0.003 0.000 0.218 334 A C 2.686 180.129 177.584 -0.235 0.000 1.169 334 A CA 2.120 54.059 52.037 -0.163 0.000 0.635 334 A CB -0.422 18.478 19.000 -0.166 0.000 0.810 334 A HN 0.313 nan 8.150 nan 0.000 0.445 335 S N 0.013 115.496 115.700 -0.362 0.000 2.345 335 S HA -0.123 4.346 4.470 -0.003 0.000 0.220 335 S C 1.792 176.300 174.600 -0.154 0.000 1.031 335 S CA 1.256 59.270 58.200 -0.310 0.000 0.996 335 S CB -0.311 62.674 63.200 -0.359 0.000 0.882 335 S HN 0.602 nan 8.310 nan 0.000 0.445 336 E N 1.010 121.142 120.200 -0.113 0.000 2.265 336 E HA -0.141 4.208 4.350 -0.003 0.000 0.196 336 E C 1.986 178.560 176.600 -0.043 0.000 0.996 336 E CA 0.689 57.054 56.400 -0.058 0.000 0.832 336 E CB -0.180 29.500 29.700 -0.034 0.000 0.756 336 E HN 0.551 nan 8.360 nan 0.000 0.491 337 Q N -0.057 119.711 119.800 -0.054 0.000 2.163 337 Q HA -0.054 4.284 4.340 -0.003 0.000 0.198 337 Q C 2.081 178.068 176.000 -0.022 0.000 0.954 337 Q CA 0.207 55.991 55.803 -0.032 0.000 0.851 337 Q CB 0.056 28.775 28.738 -0.033 0.000 0.928 337 Q HN 0.109 nan 8.270 nan 0.000 0.459 338 L N 1.141 122.339 121.223 -0.042 0.000 2.012 338 L HA -0.212 4.127 4.340 -0.003 0.000 0.210 338 L C 2.030 178.909 176.870 0.016 0.000 1.073 338 L CA 2.134 56.963 54.840 -0.019 0.000 0.748 338 L CB -0.631 41.398 42.059 -0.050 0.000 0.891 338 L HN 0.205 nan 8.230 nan 0.000 0.431 339 E N -0.803 119.391 120.200 -0.011 0.000 2.118 339 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 339 E C 2.222 178.856 176.600 0.058 0.000 0.992 339 E CA 1.663 58.069 56.400 0.009 0.000 0.804 339 E CB -0.277 29.408 29.700 -0.026 0.000 0.741 339 E HN 0.519 nan 8.360 nan 0.000 0.458 340 S N -0.331 115.388 115.700 0.031 0.000 2.368 340 S HA -0.101 4.367 4.470 -0.003 0.000 0.224 340 S C 1.958 176.582 174.600 0.040 0.000 1.029 340 S CA 0.957 59.176 58.200 0.031 0.000 0.988 340 S CB -0.429 62.779 63.200 0.013 0.000 0.838 340 S HN 0.509 nan 8.310 nan 0.000 0.462 341 A N 1.448 124.293 122.820 0.041 0.000 1.902 341 A HA -0.198 4.121 4.320 -0.003 0.000 0.217 341 A C 1.987 179.598 177.584 0.046 0.000 1.181 341 A CA 1.680 53.739 52.037 0.035 0.000 0.623 341 A CB -1.001 18.018 19.000 0.032 0.000 0.818 341 A HN 0.652 nan 8.150 nan 0.000 0.443 342 H N -0.025 119.038 119.070 -0.011 0.000 2.270 342 H HA -0.054 4.501 4.556 -0.002 0.000 0.299 342 H C 2.213 177.536 175.328 -0.008 0.000 1.077 342 H CA 1.876 57.919 56.048 -0.010 0.000 1.294 342 H CB -0.164 29.591 29.762 -0.013 0.000 1.371 342 H HN 0.405 nan 8.280 nan 0.000 0.491 343 R N 0.079 120.662 120.500 0.140 0.000 2.159 343 R HA -0.110 4.229 4.340 -0.003 0.000 0.237 343 R C 2.701 179.001 176.300 0.000 0.000 1.131 343 R CA 1.168 57.312 56.100 0.073 0.000 0.982 343 R CB -0.229 30.116 30.300 0.074 0.000 0.868 343 R HN 0.245 nan 8.270 nan 0.000 0.453 344 S N 0.234 115.930 115.700 -0.006 0.000 2.357 344 S HA -0.073 4.396 4.470 -0.003 0.000 0.221 344 S C 2.055 176.627 174.600 -0.048 0.000 1.031 344 S CA 0.953 59.142 58.200 -0.018 0.000 0.982 344 S CB -0.057 63.139 63.200 -0.006 0.000 0.853 344 S HN 0.089 nan 8.310 nan 0.000 0.458 345 V N 1.403 121.265 119.914 -0.086 0.000 2.332 345 V HA -0.112 4.006 4.120 -0.003 0.000 0.248 345 V C 2.483 178.494 176.094 -0.139 0.000 1.055 345 V CA 1.845 64.073 62.300 -0.119 0.000 1.038 345 V CB -0.705 31.018 31.823 -0.168 0.000 0.651 345 V HN 0.478 nan 8.190 nan 0.000 0.450 346 V N 0.660 120.458 119.914 -0.193 0.000 2.594 346 V HA -0.248 3.871 4.120 -0.003 0.000 0.253 346 V C 2.401 178.454 176.094 -0.069 0.000 1.069 346 V CA 2.446 64.656 62.300 -0.150 0.000 1.082 346 V CB -0.173 31.566 31.823 -0.140 0.000 0.680 346 V HN 0.883 nan 8.190 nan 0.000 0.469 347 Q N -1.771 118.001 119.800 -0.046 0.000 2.384 347 Q HA 0.016 4.355 4.340 -0.003 0.000 0.207 347 Q C 1.563 177.558 176.000 -0.008 0.000 0.904 347 Q CA 1.426 57.219 55.803 -0.017 0.000 0.933 347 Q CB -0.172 28.563 28.738 -0.006 0.000 1.077 347 Q HN 0.477 nan 8.270 nan 0.000 0.522 348 T N 0.291 114.834 114.554 -0.019 0.000 2.894 348 T HA -0.037 4.312 4.350 -0.003 0.000 0.258 348 T C 1.796 176.498 174.700 0.002 0.000 1.043 348 T CA 1.216 63.312 62.100 -0.008 0.000 1.141 348 T CB -0.233 68.625 68.868 -0.015 0.000 0.873 348 T HN 0.316 nan 8.240 nan 0.000 0.449 349 V N 0.463 120.370 119.914 -0.011 0.000 2.667 349 V HA 0.032 4.151 4.120 -0.003 0.000 0.252 349 V C 2.290 178.409 176.094 0.043 0.000 1.065 349 V CA 1.148 63.451 62.300 0.006 0.000 1.083 349 V CB -0.767 31.040 31.823 -0.027 0.000 0.692 349 V HN 0.256 nan 8.190 nan 0.000 0.468 350 R N 0.370 120.885 120.500 0.024 0.000 2.062 350 R HA 0.048 4.386 4.340 -0.003 0.000 0.226 350 R C 2.675 179.047 176.300 0.120 0.000 1.125 350 R CA 1.410 57.540 56.100 0.051 0.000 0.966 350 R CB -0.422 29.881 30.300 0.006 0.000 0.861 350 R HN 0.523 nan 8.270 nan 0.000 0.433 351 S N 0.261 116.005 115.700 0.073 0.000 2.406 351 S HA -0.050 4.419 4.470 -0.003 0.000 0.228 351 S C 1.881 176.522 174.600 0.068 0.000 1.020 351 S CA 0.991 59.232 58.200 0.068 0.000 0.965 351 S CB 0.058 63.281 63.200 0.038 0.000 0.798 351 S HN 0.230 nan 8.310 nan 0.000 0.488 352 S N 0.885 116.626 115.700 0.068 0.000 2.383 352 S HA -0.010 4.459 4.470 -0.003 0.000 0.227 352 S C 1.454 176.096 174.600 0.070 0.000 1.026 352 S CA 0.796 59.024 58.200 0.048 0.000 0.981 352 S CB -0.326 62.895 63.200 0.034 0.000 0.818 352 S HN 0.613 nan 8.310 nan 0.000 0.472 353 F N 3.423 123.360 119.950 -0.021 0.000 2.075 353 F HA -0.147 4.378 4.527 -0.003 0.000 0.297 353 F C 1.983 177.780 175.800 -0.004 0.000 1.113 353 F CA 1.475 59.466 58.000 -0.015 0.000 1.218 353 F CB -0.585 38.407 39.000 -0.013 0.000 0.984 353 F HN 0.097 nan 8.300 nan 0.000 0.472 354 N N 1.122 119.897 118.700 0.125 0.000 2.061 354 N HA -0.235 4.503 4.740 -0.003 0.000 0.193 354 N C 1.437 176.904 175.510 -0.071 0.000 1.030 354 N CA 1.700 54.760 53.050 0.017 0.000 0.856 354 N CB -0.900 37.643 38.487 0.094 0.000 1.023 354 N HN 0.376 nan 8.380 nan 0.000 0.424 355 N N 0.792 119.470 118.700 -0.037 0.000 2.166 355 N HA -0.039 4.700 4.740 -0.003 0.000 0.186 355 N C 1.890 177.370 175.510 -0.050 0.000 1.019 355 N CA 0.533 53.566 53.050 -0.029 0.000 0.856 355 N CB -0.239 38.242 38.487 -0.011 0.000 0.993 355 N HN 0.369 nan 8.380 nan 0.000 0.426 356 I N 1.094 121.598 120.570 -0.111 0.000 2.202 356 I HA -0.208 3.960 4.170 -0.003 0.000 0.242 356 I C 1.371 177.434 176.117 -0.090 0.000 1.091 356 I CA 0.904 62.143 61.300 -0.102 0.000 1.368 356 I CB -0.276 37.615 38.000 -0.183 0.000 1.058 356 I HN 0.020 nan 8.210 nan 0.000 0.410 357 N N 1.027 119.584 118.700 -0.238 0.000 2.453 357 N HA -0.076 4.662 4.740 -0.003 0.000 0.183 357 N C 1.682 177.137 175.510 -0.092 0.000 1.041 357 N CA 1.231 54.154 53.050 -0.212 0.000 0.900 357 N CB -0.196 38.079 38.487 -0.354 0.000 0.961 357 N HN 0.381 nan 8.380 nan 0.000 0.443 358 A N -0.349 122.438 122.820 -0.056 0.000 1.903 358 A HA 0.067 4.385 4.320 -0.003 0.000 0.213 358 A C 2.451 180.049 177.584 0.023 0.000 1.185 358 A CA 1.023 53.054 52.037 -0.010 0.000 0.628 358 A CB -0.555 18.447 19.000 0.004 0.000 0.830 358 A HN 0.185 nan 8.150 nan 0.000 0.446 359 S N 0.034 115.765 115.700 0.052 0.000 2.348 359 S HA -0.127 4.341 4.470 -0.003 0.000 0.221 359 S C 1.837 176.484 174.600 0.079 0.000 1.033 359 S CA 1.575 59.842 58.200 0.112 0.000 1.010 359 S CB -0.520 62.812 63.200 0.220 0.000 0.891 359 S HN 0.517 nan 8.310 nan 0.000 0.442 360 I N 1.105 121.709 120.570 0.056 0.000 2.163 360 I HA -0.207 3.961 4.170 -0.003 0.000 0.243 360 I C 2.473 178.568 176.117 -0.036 0.000 1.085 360 I CA 1.054 62.332 61.300 -0.037 0.000 1.347 360 I CB -0.467 37.505 38.000 -0.047 0.000 1.044 360 I HN 0.200 nan 8.210 nan 0.000 0.408 361 S N -0.012 115.674 115.700 -0.023 0.000 2.355 361 S HA -0.161 4.307 4.470 -0.003 0.000 0.222 361 S C 2.247 176.833 174.600 -0.023 0.000 1.031 361 S CA 1.560 59.742 58.200 -0.031 0.000 0.993 361 S CB -0.197 62.983 63.200 -0.034 0.000 0.859 361 S HN 0.352 nan 8.310 nan 0.000 0.453 362 S N 1.375 117.085 115.700 0.017 0.000 2.359 362 S HA -0.059 4.409 4.470 -0.003 0.000 0.224 362 S C 1.782 176.464 174.600 0.135 0.000 1.035 362 S CA 1.158 59.404 58.200 0.077 0.000 1.018 362 S CB -0.434 62.865 63.200 0.165 0.000 0.876 362 S HN 0.386 nan 8.310 nan 0.000 0.448 363 I N 1.889 122.516 120.570 0.095 0.000 2.099 363 I HA -0.238 3.930 4.170 -0.003 0.000 0.239 363 I C 2.117 178.263 176.117 0.049 0.000 1.066 363 I CA 1.128 62.478 61.300 0.083 0.000 1.324 363 I CB -0.508 37.505 38.000 0.021 0.000 1.037 363 I HN 0.227 nan 8.210 nan 0.000 0.401 364 N N 0.950 119.646 118.700 -0.006 0.000 2.205 364 N HA -0.166 4.572 4.740 -0.003 0.000 0.186 364 N C 1.724 177.214 175.510 -0.033 0.000 1.015 364 N CA 1.634 54.668 53.050 -0.026 0.000 0.862 364 N CB -0.392 38.068 38.487 -0.046 0.000 0.986 364 N HN 0.428 nan 8.380 nan 0.000 0.429 365 A N -0.254 122.529 122.820 -0.061 0.000 1.874 365 A HA -0.055 4.263 4.320 -0.003 0.000 0.214 365 A C 1.745 179.258 177.584 -0.119 0.000 1.189 365 A CA 0.761 52.718 52.037 -0.132 0.000 0.615 365 A CB -0.796 18.061 19.000 -0.238 0.000 0.830 365 A HN 0.237 nan 8.150 nan 0.000 0.443 366 Y N 0.207 120.491 120.300 -0.025 0.000 2.497 366 Y HA -0.045 4.503 4.550 -0.003 0.000 0.292 366 Y C 2.273 178.155 175.900 -0.030 0.000 1.137 366 Y CA 1.264 59.347 58.100 -0.028 0.000 1.285 366 Y CB -0.092 38.352 38.460 -0.027 0.000 0.991 366 Y HN 0.295 nan 8.280 nan 0.000 0.556 367 K N 0.038 120.503 120.400 0.108 0.000 2.103 367 K HA -0.207 4.111 4.320 -0.003 0.000 0.204 367 K C 1.932 178.550 176.600 0.030 0.000 1.052 367 K CA 1.301 57.622 56.287 0.056 0.000 0.945 367 K CB 0.028 32.547 32.500 0.031 0.000 0.722 367 K HN 0.310 nan 8.250 nan 0.000 0.443 368 Q N -0.742 119.065 119.800 0.011 0.000 2.398 368 Q HA 0.090 4.429 4.340 -0.003 0.000 0.204 368 Q C 1.367 177.364 176.000 -0.005 0.000 0.932 368 Q CA 0.522 56.321 55.803 -0.006 0.000 0.916 368 Q CB 0.305 29.029 28.738 -0.024 0.000 1.024 368 Q HN 0.328 nan 8.270 nan 0.000 0.504 369 A N -0.681 122.145 122.820 0.011 0.000 2.167 369 A HA 0.011 4.329 4.320 -0.003 0.000 0.214 369 A C 1.821 179.434 177.584 0.047 0.000 1.151 369 A CA 0.581 52.636 52.037 0.029 0.000 0.735 369 A CB 0.075 19.109 19.000 0.057 0.000 0.802 369 A HN 0.262 nan 8.150 nan 0.000 0.467 370 V N -0.942 118.998 119.914 0.044 0.000 2.374 370 V HA -0.126 3.992 4.120 -0.003 0.000 0.241 370 V C 2.503 178.594 176.094 -0.005 0.000 1.034 370 V CA 1.617 63.924 62.300 0.011 0.000 1.037 370 V CB -0.382 31.448 31.823 0.011 0.000 0.682 370 V HN 0.311 nan 8.190 nan 0.000 0.463 371 V N -0.007 119.907 119.914 -0.000 0.000 2.392 371 V HA -0.268 3.851 4.120 -0.003 0.000 0.249 371 V C 2.686 178.773 176.094 -0.011 0.000 1.059 371 V CA 2.413 64.710 62.300 -0.006 0.000 1.051 371 V CB -0.688 31.133 31.823 -0.004 0.000 0.658 371 V HN 0.614 nan 8.190 nan 0.000 0.455 372 S N 0.129 115.822 115.700 -0.012 0.000 2.355 372 S HA -0.139 4.330 4.470 -0.003 0.000 0.222 372 S C 2.048 176.636 174.600 -0.020 0.000 1.031 372 S CA 1.507 59.697 58.200 -0.016 0.000 0.993 372 S CB -0.302 62.888 63.200 -0.017 0.000 0.859 372 S HN 0.611 nan 8.310 nan 0.000 0.453 373 A N 0.290 123.097 122.820 -0.023 0.000 2.119 373 A HA 0.049 4.367 4.320 -0.003 0.000 0.217 373 A C 2.000 179.554 177.584 -0.051 0.000 1.153 373 A CA 1.481 53.495 52.037 -0.038 0.000 0.692 373 A CB -0.609 18.364 19.000 -0.045 0.000 0.799 373 A HN 0.589 nan 8.150 nan 0.000 0.458 374 Q N 0.085 119.861 119.800 -0.040 0.000 2.187 374 Q HA -0.009 4.329 4.340 -0.003 0.000 0.199 374 Q C 2.008 177.992 176.000 -0.026 0.000 0.957 374 Q CA 1.928 57.709 55.803 -0.037 0.000 0.857 374 Q CB -0.396 28.327 28.738 -0.024 0.000 0.929 374 Q HN 0.493 nan 8.270 nan 0.000 0.453 375 S N -0.668 115.020 115.700 -0.020 0.000 2.402 375 S HA -0.079 4.389 4.470 -0.003 0.000 0.229 375 S C 1.834 176.426 174.600 -0.014 0.000 1.021 375 S CA 0.991 59.183 58.200 -0.014 0.000 0.974 375 S CB -0.327 62.866 63.200 -0.012 0.000 0.800 375 S HN 0.423 nan 8.310 nan 0.000 0.484 376 S N 0.796 116.483 115.700 -0.022 0.000 2.436 376 S HA 0.116 4.584 4.470 -0.003 0.000 0.228 376 S C 1.656 176.243 174.600 -0.022 0.000 1.014 376 S CA 0.236 58.422 58.200 -0.023 0.000 0.950 376 S CB -0.238 62.943 63.200 -0.031 0.000 0.784 376 S HN 0.333 nan 8.310 nan 0.000 0.504 377 L N 1.787 122.991 121.223 -0.032 0.000 2.013 377 L HA 0.017 4.355 4.340 -0.003 0.000 0.204 377 L C 2.155 179.022 176.870 -0.004 0.000 1.081 377 L CA 2.459 57.281 54.840 -0.029 0.000 0.751 377 L CB -1.700 40.325 42.059 -0.057 0.000 0.901 377 L HN 0.279 nan 8.230 nan 0.000 0.440 378 D N -0.353 120.043 120.400 -0.007 0.000 2.172 378 D HA -0.196 4.443 4.640 -0.003 0.000 0.196 378 D C 1.847 178.155 176.300 0.013 0.000 0.999 378 D CA 1.874 55.876 54.000 0.004 0.000 0.856 378 D CB 0.275 41.075 40.800 -0.000 0.000 0.934 378 D HN 0.444 nan 8.370 nan 0.000 0.453 379 A N -0.365 122.462 122.820 0.012 0.000 1.942 379 A HA 0.160 4.478 4.320 -0.003 0.000 0.209 379 A C 2.089 179.694 177.584 0.035 0.000 1.214 379 A CA 1.029 53.077 52.037 0.019 0.000 0.686 379 A CB -0.355 18.651 19.000 0.010 0.000 0.871 379 A HN 0.395 nan 8.150 nan 0.000 0.460 380 M N -2.060 117.560 119.600 0.033 0.000 2.333 380 M HA 0.436 4.915 4.480 -0.003 0.000 0.257 380 M C 1.035 177.391 176.300 0.094 0.000 1.078 380 M CA 0.946 56.277 55.300 0.052 0.000 1.005 380 M CB 0.696 33.300 32.600 0.007 0.000 1.444 380 M HN 0.140 nan 8.290 nan 0.000 0.496 381 E N 1.214 121.464 120.200 0.083 0.000 2.121 381 E HA 0.348 4.696 4.350 -0.003 0.000 0.194 381 E C 1.980 178.652 176.600 0.121 0.000 0.940 381 E CA 1.423 57.893 56.400 0.117 0.000 0.884 381 E CB -0.157 29.578 29.700 0.058 0.000 0.874 381 E HN 0.478 nan 8.360 nan 0.000 0.471 382 A N 0.143 123.002 122.820 0.065 0.000 2.067 382 A HA 0.058 4.376 4.320 -0.003 0.000 0.219 382 A C 2.151 179.757 177.584 0.036 0.000 1.158 382 A CA 1.536 53.596 52.037 0.039 0.000 0.661 382 A CB -0.853 18.161 19.000 0.024 0.000 0.801 382 A HN 0.361 nan 8.150 nan 0.000 0.452 383 G N -1.312 107.525 108.800 0.062 0.000 2.453 383 G HA2 0.054 4.012 3.960 -0.003 0.000 0.215 383 G HA3 0.054 4.012 3.960 -0.003 0.000 0.215 383 G C 0.552 175.514 174.900 0.103 0.000 1.147 383 G CA 0.263 45.401 45.100 0.064 0.000 0.802 383 G HN 0.458 nan 8.290 nan 0.000 0.535 384 F N 3.434 123.381 119.950 -0.005 0.000 2.662 384 F HA 0.341 4.866 4.527 -0.003 0.000 0.343 384 F C 1.457 177.256 175.800 -0.003 0.000 1.302 384 F CA -0.557 57.441 58.000 -0.004 0.000 1.142 384 F CB 0.332 39.330 39.000 -0.004 0.000 1.524 384 F HN 0.084 nan 8.300 nan 0.000 0.668 385 S N 2.552 118.061 115.700 -0.319 0.000 2.641 385 S HA 0.259 4.727 4.470 -0.003 0.000 0.239 385 S C 0.221 174.582 174.600 -0.399 0.000 1.081 385 S CA 0.477 58.439 58.200 -0.396 0.000 0.904 385 S CB -0.091 63.000 63.200 -0.181 0.000 0.803 385 S HN 0.403 nan 8.310 nan 0.000 0.510 386 V N -0.277 119.515 119.914 -0.203 0.000 2.483 386 V HA 0.853 4.972 4.120 -0.003 0.000 0.297 386 V C 0.598 176.708 176.094 0.028 0.000 1.027 386 V CA -0.232 62.012 62.300 -0.095 0.000 0.855 386 V CB 0.135 31.926 31.823 -0.053 0.000 0.995 386 V HN 1.050 nan 8.190 nan 0.000 0.424 387 G N 4.242 113.096 108.800 0.089 0.000 2.488 387 G HA2 0.096 4.054 3.960 -0.003 0.000 0.237 387 G HA3 0.096 4.054 3.960 -0.003 0.000 0.237 387 G C 0.595 175.648 174.900 0.256 0.000 1.209 387 G CA 0.656 45.845 45.100 0.148 0.000 0.929 387 G HN 2.695 nan 8.290 nan 0.000 0.578 388 T N -2.087 112.557 114.554 0.149 0.000 13.818 388 T HA -0.279 4.069 4.350 -0.003 0.000 0.419 388 T C 0.400 175.110 174.700 0.015 0.000 1.441 388 T CA 3.294 65.446 62.100 0.087 0.000 2.343 388 T CB -1.562 67.361 68.868 0.092 0.000 2.777 388 T HN 2.595 nan 8.240 nan 0.000 0.432 389 E N 2.382 122.512 120.200 -0.116 0.000 2.331 389 E HA 0.671 5.019 4.350 -0.003 0.000 0.275 389 E C -0.769 175.524 176.600 -0.513 0.000 0.895 389 E CA -0.689 55.583 56.400 -0.213 0.000 0.753 389 E CB 2.273 31.866 29.700 -0.179 0.000 1.216 389 E HN 0.732 nan 8.360 nan 0.000 0.434 390 T N 0.824 115.210 114.554 -0.280 0.000 2.664 390 T HA 0.550 4.898 4.350 -0.003 0.000 0.232 390 T C 1.055 175.664 174.700 -0.152 0.000 0.958 390 T CA 0.148 62.096 62.100 -0.252 0.000 1.095 390 T CB -0.101 68.802 68.868 0.059 0.000 1.938 390 T HN 0.676 nan 8.240 nan 0.000 0.536 391 I N -0.804 119.736 120.570 -0.051 0.000 4.908 391 I HA -0.354 3.814 4.170 -0.003 0.000 0.038 391 I C 1.789 177.882 176.117 -0.041 0.000 0.635 391 I CA 1.318 62.600 61.300 -0.030 0.000 0.202 391 I CB -1.904 36.082 38.000 -0.023 0.000 0.318 391 I HN 0.426 nan 8.210 nan 0.000 0.150 392 V N 0.350 120.239 119.914 -0.042 0.000 2.719 392 V HA -0.116 4.003 4.120 -0.003 0.000 0.252 392 V C 1.685 177.745 176.094 -0.056 0.000 1.065 392 V CA 2.125 64.405 62.300 -0.033 0.000 1.086 392 V CB -0.863 30.947 31.823 -0.022 0.000 0.700 392 V HN 0.621 nan 8.190 nan 0.000 0.467 393 D N 0.621 120.962 120.400 -0.098 0.000 2.351 393 D HA -0.090 4.548 4.640 -0.003 0.000 0.216 393 D C 2.043 178.245 176.300 -0.163 0.000 0.968 393 D CA 0.859 54.779 54.000 -0.133 0.000 0.899 393 D CB -0.012 40.680 40.800 -0.179 0.000 0.907 393 D HN 0.387 nan 8.370 nan 0.000 0.514 394 V N 0.955 120.778 119.914 -0.152 0.000 2.283 394 V HA -0.207 3.911 4.120 -0.003 0.000 0.243 394 V C 2.510 178.595 176.094 -0.016 0.000 1.039 394 V CA 1.403 63.646 62.300 -0.095 0.000 1.016 394 V CB -0.617 31.200 31.823 -0.011 0.000 0.650 394 V HN 0.172 nan 8.190 nan 0.000 0.449 395 L N -1.253 119.971 121.223 0.001 0.000 2.072 395 L HA 0.038 4.376 4.340 -0.003 0.000 0.205 395 L C 1.945 178.827 176.870 0.021 0.000 1.079 395 L CA 1.845 56.704 54.840 0.032 0.000 0.752 395 L CB -1.282 40.805 42.059 0.046 0.000 0.906 395 L HN 0.130 nan 8.230 nan 0.000 0.436 396 D N 1.192 121.591 120.400 -0.001 0.000 2.264 396 D HA -0.062 4.576 4.640 -0.003 0.000 0.208 396 D C 2.167 178.453 176.300 -0.024 0.000 0.966 396 D CA 1.421 55.417 54.000 -0.006 0.000 0.864 396 D CB 0.106 40.898 40.800 -0.013 0.000 0.933 396 D HN 0.529 nan 8.370 nan 0.000 0.499 397 A N 0.110 122.909 122.820 -0.035 0.000 2.248 397 A HA -0.022 4.297 4.320 -0.003 0.000 0.210 397 A C 1.699 179.237 177.584 -0.076 0.000 1.174 397 A CA 1.105 53.114 52.037 -0.047 0.000 0.750 397 A CB -0.115 18.862 19.000 -0.039 0.000 0.780 397 A HN 0.172 nan 8.150 nan 0.000 0.478 398 T N -3.273 111.231 114.554 -0.084 0.000 3.048 398 T HA 0.010 4.358 4.350 -0.003 0.000 0.254 398 T C 1.770 176.359 174.700 -0.184 0.000 0.942 398 T CA 0.749 62.729 62.100 -0.200 0.000 0.931 398 T CB -0.067 68.715 68.868 -0.143 0.000 1.220 398 T HN 0.301 nan 8.240 nan 0.000 0.503 399 T N 2.757 117.313 114.554 0.003 0.000 2.788 399 T HA -0.115 4.233 4.350 -0.003 0.000 0.268 399 T C 2.147 176.864 174.700 0.027 0.000 1.044 399 T CA 1.950 64.101 62.100 0.085 0.000 1.139 399 T CB -0.613 68.299 68.868 0.074 0.000 0.867 399 T HN 0.420 nan 8.240 nan 0.000 0.454 400 T N 2.241 116.782 114.554 -0.022 0.000 2.777 400 T HA -0.001 4.347 4.350 -0.003 0.000 0.266 400 T C 1.874 176.533 174.700 -0.069 0.000 1.040 400 T CA 0.685 62.767 62.100 -0.029 0.000 1.141 400 T CB -0.438 68.412 68.868 -0.029 0.000 0.868 400 T HN 0.132 nan 8.240 nan 0.000 0.444 401 L N 0.016 121.148 121.223 -0.152 0.000 2.131 401 L HA -0.020 4.318 4.340 -0.003 0.000 0.210 401 L C 1.992 178.712 176.870 -0.250 0.000 1.092 401 L CA 1.639 56.340 54.840 -0.231 0.000 0.759 401 L CB -0.611 41.239 42.059 -0.348 0.000 0.903 401 L HN 0.193 nan 8.230 nan 0.000 0.435 402 Y N -0.514 119.719 120.300 -0.111 0.000 2.176 402 Y HA -0.086 4.462 4.550 -0.003 0.000 0.291 402 Y C 2.474 178.201 175.900 -0.290 0.000 1.122 402 Y CA 1.223 59.193 58.100 -0.217 0.000 1.128 402 Y CB -1.084 37.311 38.460 -0.107 0.000 1.005 402 Y HN 0.246 nan 8.280 nan 0.000 0.509 403 N N 0.150 118.846 118.700 -0.007 0.000 2.021 403 N HA -0.262 4.476 4.740 -0.003 0.000 0.198 403 N C 1.994 177.422 175.510 -0.137 0.000 1.041 403 N CA 2.088 55.101 53.050 -0.061 0.000 0.862 403 N CB -0.601 37.881 38.487 -0.007 0.000 1.048 403 N HN 0.363 nan 8.380 nan 0.000 0.427 404 A N 0.562 123.330 122.820 -0.088 0.000 1.908 404 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 404 A C 2.065 179.539 177.584 -0.183 0.000 1.181 404 A CA 1.729 53.725 52.037 -0.069 0.000 0.627 404 A CB -0.586 18.436 19.000 0.037 0.000 0.818 404 A HN 0.330 nan 8.150 nan 0.000 0.445 405 K N -0.712 119.546 120.400 -0.238 0.000 2.148 405 K HA -0.179 4.139 4.320 -0.003 0.000 0.204 405 K C 2.291 178.603 176.600 -0.480 0.000 1.050 405 K CA 1.483 57.570 56.287 -0.332 0.000 0.942 405 K CB -0.156 32.098 32.500 -0.409 0.000 0.724 405 K HN 0.658 nan 8.250 nan 0.000 0.446 406 Q N 0.273 119.738 119.800 -0.558 0.000 2.020 406 Q HA -0.143 4.196 4.340 -0.003 0.000 0.198 406 Q C 1.519 177.408 176.000 -0.184 0.000 0.974 406 Q CA 1.258 56.885 55.803 -0.294 0.000 0.829 406 Q CB 0.177 28.806 28.738 -0.181 0.000 0.894 406 Q HN 0.289 nan 8.270 nan 0.000 0.433 407 E N 0.645 120.639 120.200 -0.342 0.000 2.268 407 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 407 E C 1.985 178.237 176.600 -0.579 0.000 0.995 407 E CA 0.426 56.498 56.400 -0.546 0.000 0.836 407 E CB -0.117 28.982 29.700 -1.001 0.000 0.763 407 E HN 0.282 nan 8.360 nan 0.000 0.491 408 L N 0.886 121.860 121.223 -0.414 0.000 2.023 408 L HA 0.012 4.351 4.340 -0.003 0.000 0.205 408 L C 2.210 178.997 176.870 -0.138 0.000 1.073 408 L CA 1.983 56.708 54.840 -0.192 0.000 0.745 408 L CB -0.750 41.263 42.059 -0.077 0.000 0.900 408 L HN 0.018 nan 8.230 nan 0.000 0.435 409 A N -0.397 122.357 122.820 -0.112 0.000 1.933 409 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 409 A C 2.168 179.650 177.584 -0.169 0.000 1.175 409 A CA 1.810 53.752 52.037 -0.159 0.000 0.628 409 A CB -1.128 17.885 19.000 0.021 0.000 0.814 409 A HN 0.660 nan 8.150 nan 0.000 0.444 410 N N 0.288 118.976 118.700 -0.020 0.000 2.061 410 N HA -0.154 4.585 4.740 -0.003 0.000 0.193 410 N C 1.739 177.257 175.510 0.014 0.000 1.030 410 N CA 2.205 55.288 53.050 0.055 0.000 0.856 410 N CB -0.341 38.144 38.487 -0.003 0.000 1.023 410 N HN 0.363 nan 8.380 nan 0.000 0.424 411 A N 0.457 123.250 122.820 -0.044 0.000 1.933 411 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 411 A C 2.216 179.809 177.584 0.015 0.000 1.175 411 A CA 1.178 53.224 52.037 0.015 0.000 0.628 411 A CB -0.503 18.533 19.000 0.060 0.000 0.814 411 A HN 0.352 nan 8.150 nan 0.000 0.444 412 R N -1.807 118.626 120.500 -0.112 0.000 2.081 412 R HA -0.149 4.189 4.340 -0.003 0.000 0.235 412 R C 1.960 178.132 176.300 -0.213 0.000 1.131 412 R CA 1.760 57.738 56.100 -0.205 0.000 0.960 412 R CB -0.469 29.497 30.300 -0.557 0.000 0.856 412 R HN 0.661 nan 8.270 nan 0.000 0.436 413 Y N 0.919 121.133 120.300 -0.143 0.000 2.200 413 Y HA -0.133 4.415 4.550 -0.003 0.000 0.290 413 Y C 2.174 177.928 175.900 -0.242 0.000 1.137 413 Y CA 0.702 58.626 58.100 -0.294 0.000 1.163 413 Y CB -0.600 37.736 38.460 -0.207 0.000 0.988 413 Y HN 0.033 nan 8.280 nan 0.000 0.518 414 N N -0.450 118.286 118.700 0.059 0.000 2.061 414 N HA -0.268 4.471 4.740 -0.003 0.000 0.193 414 N C 1.812 177.343 175.510 0.035 0.000 1.030 414 N CA 1.660 54.733 53.050 0.039 0.000 0.856 414 N CB -0.987 37.538 38.487 0.062 0.000 1.023 414 N HN 0.467 nan 8.380 nan 0.000 0.424 415 Y N 1.488 121.772 120.300 -0.027 0.000 2.081 415 Y HA -0.184 4.364 4.550 -0.003 0.000 0.280 415 Y C 2.227 178.113 175.900 -0.024 0.000 1.163 415 Y CA 1.609 59.709 58.100 -0.001 0.000 1.135 415 Y CB -0.595 37.911 38.460 0.078 0.000 0.970 415 Y HN 0.026 nan 8.280 nan 0.000 0.498 416 L N -0.184 121.036 121.223 -0.005 0.000 2.042 416 L HA -0.267 4.072 4.340 -0.003 0.000 0.210 416 L C 2.395 179.140 176.870 -0.208 0.000 1.076 416 L CA 1.758 56.510 54.840 -0.146 0.000 0.749 416 L CB -0.573 41.310 42.059 -0.293 0.000 0.893 416 L HN 0.332 nan 8.230 nan 0.000 0.432 417 I N -0.699 119.749 120.570 -0.204 0.000 2.500 417 I HA -0.188 3.981 4.170 -0.003 0.000 0.252 417 I C 2.062 178.122 176.117 -0.094 0.000 1.142 417 I CA 0.650 61.892 61.300 -0.096 0.000 1.451 417 I CB -0.393 37.580 38.000 -0.045 0.000 1.093 417 I HN 0.283 nan 8.210 nan 0.000 0.430 418 N N 0.797 119.414 118.700 -0.138 0.000 2.309 418 N HA -0.162 4.576 4.740 -0.003 0.000 0.182 418 N C 1.827 177.225 175.510 -0.187 0.000 1.018 418 N CA 1.063 54.028 53.050 -0.142 0.000 0.876 418 N CB -0.138 38.264 38.487 -0.143 0.000 0.972 418 N HN 0.499 nan 8.380 nan 0.000 0.434 419 Q N 0.223 119.851 119.800 -0.286 0.000 2.119 419 Q HA -0.003 4.336 4.340 -0.003 0.000 0.201 419 Q C 1.988 177.911 176.000 -0.129 0.000 0.972 419 Q CA 0.844 56.495 55.803 -0.255 0.000 0.847 419 Q CB 0.004 28.546 28.738 -0.326 0.000 0.903 419 Q HN 0.365 nan 8.270 nan 0.000 0.433 420 L N -0.147 121.019 121.223 -0.094 0.000 2.179 420 L HA -0.105 4.234 4.340 -0.003 0.000 0.208 420 L C 1.639 178.483 176.870 -0.043 0.000 1.096 420 L CA 0.821 55.630 54.840 -0.051 0.000 0.779 420 L CB -0.235 41.814 42.059 -0.018 0.000 0.922 420 L HN 0.177 nan 8.230 nan 0.000 0.443 421 N N -0.081 118.592 118.700 -0.045 0.000 2.331 421 N HA -0.141 4.598 4.740 -0.003 0.000 0.180 421 N C 1.756 177.251 175.510 -0.026 0.000 1.019 421 N CA 0.575 53.607 53.050 -0.029 0.000 0.881 421 N CB 0.072 38.544 38.487 -0.024 0.000 0.972 421 N HN 0.171 nan 8.380 nan 0.000 0.435 422 I N 1.042 121.590 120.570 -0.037 0.000 2.439 422 I HA -0.140 4.028 4.170 -0.003 0.000 0.251 422 I C 1.639 177.744 176.117 -0.020 0.000 1.139 422 I CA 1.229 62.517 61.300 -0.019 0.000 1.438 422 I CB 0.071 38.061 38.000 -0.016 0.000 1.085 422 I HN -0.075 nan 8.210 nan 0.000 0.427 423 K N 0.404 120.785 120.400 -0.032 0.000 2.057 423 K HA -0.055 4.264 4.320 -0.003 0.000 0.206 423 K C 2.352 178.936 176.600 -0.026 0.000 1.050 423 K CA 1.595 57.864 56.287 -0.030 0.000 0.935 423 K CB -0.775 31.701 32.500 -0.040 0.000 0.715 423 K HN 0.538 nan 8.250 nan 0.000 0.439 424 S N 0.524 116.208 115.700 -0.026 0.000 2.436 424 S HA 0.034 4.502 4.470 -0.003 0.000 0.228 424 S C 2.247 176.836 174.600 -0.018 0.000 1.014 424 S CA 0.807 58.994 58.200 -0.022 0.000 0.950 424 S CB -0.047 63.141 63.200 -0.020 0.000 0.784 424 S HN 0.215 nan 8.310 nan 0.000 0.504 425 A N 2.305 125.115 122.820 -0.017 0.000 1.902 425 A HA 0.144 4.462 4.320 -0.003 0.000 0.217 425 A C 2.244 179.817 177.584 -0.019 0.000 1.181 425 A CA 1.438 53.464 52.037 -0.017 0.000 0.623 425 A CB -0.908 18.084 19.000 -0.013 0.000 0.818 425 A HN 0.566 nan 8.150 nan 0.000 0.443 426 L N -1.186 120.027 121.223 -0.016 0.000 2.376 426 L HA 0.071 4.409 4.340 -0.003 0.000 0.219 426 L C 1.804 178.666 176.870 -0.014 0.000 1.133 426 L CA 0.595 55.426 54.840 -0.015 0.000 0.816 426 L CB -0.544 41.509 42.059 -0.011 0.000 0.933 426 L HN 0.611 nan 8.230 nan 0.000 0.449 427 G N 0.238 109.029 108.800 -0.015 0.000 2.153 427 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.252 427 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.252 427 G C 0.689 175.580 174.900 -0.015 0.000 0.994 427 G CA 0.636 45.727 45.100 -0.014 0.000 0.698 427 G HN 0.423 nan 8.290 nan 0.000 0.521 428 T N -2.479 112.065 114.554 -0.018 0.000 3.182 428 T HA 0.550 4.899 4.350 -0.003 0.000 0.277 428 T C 0.639 175.322 174.700 -0.027 0.000 1.013 428 T CA 0.132 62.221 62.100 -0.018 0.000 0.900 428 T CB 0.710 69.570 68.868 -0.014 0.000 1.098 428 T HN 0.860 nan 8.240 nan 0.000 0.543 429 L N 4.453 125.656 121.223 -0.034 0.000 2.433 429 L HA 0.454 4.793 4.340 -0.003 0.000 0.275 429 L C -0.183 176.651 176.870 -0.060 0.000 1.128 429 L CA -0.116 54.694 54.840 -0.050 0.000 0.875 429 L CB -0.127 41.901 42.059 -0.051 0.000 1.171 429 L HN 0.504 nan 8.230 nan 0.000 0.463 430 N N 2.716 121.374 118.700 -0.070 0.000 3.038 430 N HA 0.175 4.914 4.740 -0.003 0.000 0.307 430 N C 0.174 175.605 175.510 -0.132 0.000 1.441 430 N CA -0.105 52.898 53.050 -0.078 0.000 0.772 430 N CB 0.515 38.978 38.487 -0.041 0.000 1.651 430 N HN 0.624 nan 8.380 nan 0.000 0.593 431 E N -0.916 119.206 120.200 -0.131 0.000 2.472 431 E HA -0.128 4.221 4.350 -0.003 0.000 0.200 431 E C 0.776 177.300 176.600 -0.127 0.000 1.046 431 E CA 0.929 57.207 56.400 -0.202 0.000 0.871 431 E CB -0.237 29.423 29.700 -0.067 0.000 0.806 431 E HN 0.571 nan 8.360 nan 0.000 0.533 432 Q N 0.267 120.019 119.800 -0.079 0.000 2.432 432 Q HA -0.044 4.294 4.340 -0.003 0.000 0.205 432 Q C 0.945 176.912 176.000 -0.055 0.000 0.945 432 Q CA 0.742 56.514 55.803 -0.051 0.000 0.924 432 Q CB 0.353 29.074 28.738 -0.029 0.000 1.016 432 Q HN 0.401 nan 8.270 nan 0.000 0.503 433 D N 0.017 120.371 120.400 -0.077 0.000 2.305 433 D HA -0.048 4.590 4.640 -0.003 0.000 0.206 433 D C 1.455 177.711 176.300 -0.073 0.000 0.974 433 D CA 0.461 54.422 54.000 -0.064 0.000 0.871 433 D CB 0.440 41.200 40.800 -0.066 0.000 0.947 433 D HN 0.155 nan 8.370 nan 0.000 0.516 434 L N 0.711 121.856 121.223 -0.130 0.000 2.179 434 L HA 0.026 4.364 4.340 -0.003 0.000 0.208 434 L C 2.284 179.094 176.870 -0.100 0.000 1.096 434 L CA 0.774 55.523 54.840 -0.153 0.000 0.779 434 L CB -0.651 41.237 42.059 -0.286 0.000 0.922 434 L HN 0.012 nan 8.230 nan 0.000 0.443 435 L N -0.958 120.220 121.223 -0.076 0.000 2.109 435 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 435 L C 2.485 179.346 176.870 -0.015 0.000 1.086 435 L CA 1.180 55.997 54.840 -0.039 0.000 0.760 435 L CB -0.229 41.814 42.059 -0.028 0.000 0.910 435 L HN 0.240 nan 8.230 nan 0.000 0.437 436 A N -0.357 122.457 122.820 -0.010 0.000 1.972 436 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 436 A C 2.045 179.652 177.584 0.040 0.000 1.169 436 A CA 1.258 53.303 52.037 0.014 0.000 0.635 436 A CB -0.691 18.317 19.000 0.013 0.000 0.810 436 A HN 0.473 nan 8.150 nan 0.000 0.446 437 L N -0.034 121.212 121.223 0.039 0.000 2.610 437 L HA -0.052 4.287 4.340 -0.003 0.000 0.232 437 L C 1.372 178.283 176.870 0.069 0.000 1.149 437 L CA 0.138 55.029 54.840 0.085 0.000 0.872 437 L CB -0.584 41.541 42.059 0.109 0.000 0.992 437 L HN 0.317 nan 8.230 nan 0.000 0.447 438 N N 0.470 119.189 118.700 0.031 0.000 2.453 438 N HA -0.164 4.575 4.740 -0.003 0.000 0.183 438 N C 1.605 177.148 175.510 0.054 0.000 1.041 438 N CA 0.690 53.757 53.050 0.028 0.000 0.900 438 N CB -0.270 38.223 38.487 0.010 0.000 0.961 438 N HN 0.354 nan 8.380 nan 0.000 0.443 439 N N 1.015 119.756 118.700 0.069 0.000 2.080 439 N HA -0.068 4.671 4.740 -0.003 0.000 0.189 439 N C 1.451 177.030 175.510 0.116 0.000 1.036 439 N CA 1.647 54.747 53.050 0.083 0.000 0.846 439 N CB -0.343 38.193 38.487 0.082 0.000 1.015 439 N HN 0.151 nan 8.380 nan 0.000 0.423 440 A N 0.253 123.168 122.820 0.158 0.000 2.015 440 A HA 0.140 4.459 4.320 -0.003 0.000 0.219 440 A C 0.854 178.525 177.584 0.145 0.000 1.163 440 A CA 0.557 52.714 52.037 0.200 0.000 0.646 440 A CB -0.429 18.739 19.000 0.280 0.000 0.806 440 A HN 0.321 nan 8.150 nan 0.000 0.448 441 L N -0.857 120.446 121.223 0.134 0.000 2.343 441 L HA 0.535 4.873 4.340 -0.003 0.000 0.275 441 L C 0.672 177.593 176.870 0.085 0.000 1.056 441 L CA -0.412 54.502 54.840 0.124 0.000 0.804 441 L CB 1.916 44.053 42.059 0.131 0.000 1.203 441 L HN 0.201 nan 8.230 nan 0.000 0.440 442 S N -0.856 114.889 115.700 0.075 0.000 3.897 442 S HA 0.019 4.487 4.470 -0.003 0.000 0.214 442 S C 0.130 174.758 174.600 0.046 0.000 1.102 442 S CA -0.397 57.836 58.200 0.055 0.000 1.116 442 S CB 0.227 63.457 63.200 0.050 0.000 1.288 442 S HN 0.487 nan 8.310 nan 0.000 0.458 443 K N 4.076 124.502 120.400 0.044 0.000 2.338 443 K HA 0.251 4.570 4.320 -0.003 0.000 0.290 443 K C -3.005 173.609 176.600 0.024 0.000 1.069 443 K CA -1.943 54.362 56.287 0.030 0.000 0.941 443 K CB 0.387 32.902 32.500 0.025 0.000 1.023 443 K HN 0.055 nan 8.250 nan 0.000 0.477 444 P HA 0.043 nan 4.420 nan 0.000 0.271 444 P C -1.088 176.207 177.300 -0.008 0.000 1.226 444 P CA -0.298 62.806 63.100 0.008 0.000 0.765 444 P CB 0.945 32.653 31.700 0.013 0.000 0.835 445 V N 2.886 122.783 119.914 -0.028 0.000 2.656 445 V HA 0.290 4.408 4.120 -0.003 0.000 0.307 445 V C 0.373 176.432 176.094 -0.059 0.000 1.051 445 V CA -0.704 61.570 62.300 -0.043 0.000 0.893 445 V CB 2.060 33.852 31.823 -0.053 0.000 0.999 445 V HN 0.464 nan 8.190 nan 0.000 0.426 446 S N 2.265 117.937 115.700 -0.046 0.000 2.537 446 S HA 0.060 4.528 4.470 -0.003 0.000 0.286 446 S C 1.216 175.778 174.600 -0.064 0.000 1.299 446 S CA 0.362 58.537 58.200 -0.042 0.000 1.067 446 S CB 0.593 63.779 63.200 -0.023 0.000 0.864 446 S HN 1.086 nan 8.310 nan 0.000 0.494 447 T N 1.949 116.460 114.554 -0.072 0.000 3.235 447 T HA 0.217 4.566 4.350 -0.003 0.000 0.251 447 T C 0.252 174.937 174.700 -0.025 0.000 1.060 447 T CA -0.506 61.539 62.100 -0.091 0.000 0.949 447 T CB -0.386 68.384 68.868 -0.164 0.000 1.020 447 T HN 0.475 nan 8.240 nan 0.000 0.564 448 N N 1.905 120.606 118.700 0.000 0.000 2.321 448 N HA 0.307 5.045 4.740 -0.003 0.000 0.299 448 N C -2.533 172.976 175.510 -0.002 0.000 1.048 448 N CA -1.966 51.102 53.050 0.030 0.000 0.836 448 N CB 2.631 41.154 38.487 0.060 0.000 1.269 448 N HN -0.060 nan 8.380 nan 0.000 0.486 449 P HA -0.056 nan 4.420 nan 0.000 0.299 449 P C 0.341 177.630 177.300 -0.018 0.000 1.515 449 P CA 0.366 63.454 63.100 -0.019 0.000 0.770 449 P CB -0.428 31.261 31.700 -0.019 0.000 1.614 450 E N -1.494 118.699 120.200 -0.012 0.000 3.574 450 E HA -0.239 4.110 4.350 -0.003 0.000 0.379 450 E C 0.021 176.613 176.600 -0.013 0.000 1.582 450 E CA 1.608 58.001 56.400 -0.012 0.000 1.849 450 E CB -1.558 28.131 29.700 -0.018 0.000 1.717 450 E HN 0.212 nan 8.360 nan 0.000 0.433 451 L N 0.000 121.213 121.223 -0.017 0.000 2.949 451 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 451 L CA 0.000 nan 54.840 nan 0.000 0.813 451 L CB 0.000 nan 42.059 nan 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502