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 1evi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 R N 2.002 122.534 120.500 0.054 0.000 2.275 2 R HA 0.617 4.958 4.340 0.001 0.000 0.326 2 R C -1.485 174.848 176.300 0.054 0.000 0.973 2 R CA -0.605 55.522 56.100 0.045 0.000 0.854 2 R CB 1.625 31.940 30.300 0.026 0.000 1.156 2 R HN 0.407 nan 8.270 nan 0.000 0.487 3 V N 3.735 123.678 119.914 0.049 0.000 2.472 3 V HA 0.376 4.496 4.120 0.001 0.000 0.290 3 V C 0.024 176.087 176.094 -0.051 0.000 1.037 3 V CA -0.763 61.554 62.300 0.029 0.000 0.908 3 V CB 2.048 33.867 31.823 -0.006 0.000 0.985 3 V HN 0.386 nan 8.190 nan 0.000 0.454 4 V N 5.302 125.172 119.914 -0.074 0.000 2.409 4 V HA 0.387 4.508 4.120 0.001 0.000 0.290 4 V C -0.282 175.743 176.094 -0.116 0.000 1.017 4 V CA -0.510 61.680 62.300 -0.184 0.000 0.841 4 V CB 1.878 33.553 31.823 -0.247 0.000 1.003 4 V HN 0.631 nan 8.190 nan 0.000 0.426 5 V N 6.530 126.379 119.914 -0.109 0.000 2.439 5 V HA 0.505 4.625 4.120 0.001 0.000 0.282 5 V C -0.053 176.071 176.094 0.051 0.000 1.039 5 V CA -0.402 61.895 62.300 -0.006 0.000 0.913 5 V CB 1.719 33.550 31.823 0.014 0.000 0.983 5 V HN 0.684 nan 8.190 nan 0.000 0.460 6 I N 4.188 124.832 120.570 0.124 0.000 2.354 6 I HA 0.785 4.955 4.170 0.001 0.000 0.286 6 I C 0.525 176.737 176.117 0.158 0.000 1.007 6 I CA -0.221 61.183 61.300 0.174 0.000 1.167 6 I CB 1.375 39.501 38.000 0.209 0.000 1.320 6 I HN 0.849 nan 8.210 nan 0.000 0.458 7 G N 4.124 112.997 108.800 0.122 0.000 2.873 7 G HA2 0.251 4.212 3.960 0.001 0.000 0.507 7 G HA3 0.251 4.212 3.960 0.001 0.000 0.507 7 G C -0.492 174.464 174.900 0.094 0.000 1.440 7 G CA -0.289 44.869 45.100 0.096 0.000 1.016 7 G HN 0.805 nan 8.290 nan 0.000 0.615 8 A N 1.205 124.036 122.820 0.018 0.000 2.630 8 A HA 0.771 5.092 4.320 0.001 0.000 0.290 8 A C 1.375 179.007 177.584 0.080 0.000 1.267 8 A CA 1.147 53.233 52.037 0.080 0.000 0.950 8 A CB -0.116 18.881 19.000 -0.005 0.000 1.144 8 A HN 1.947 nan 8.150 nan 0.000 0.527 9 G N -1.318 107.534 108.800 0.087 0.000 2.509 9 G HA2 0.335 4.295 3.960 0.001 0.000 0.269 9 G HA3 0.335 4.295 3.960 0.001 0.000 0.269 9 G C 1.091 176.031 174.900 0.066 0.000 1.416 9 G CA 0.437 45.589 45.100 0.086 0.000 1.052 9 G HN 0.392 nan 8.290 nan 0.000 0.542 10 V N -0.166 119.781 119.914 0.055 0.000 2.427 10 V HA -0.079 4.041 4.120 0.001 0.000 0.248 10 V C 2.606 178.747 176.094 0.079 0.000 1.051 10 V CA 1.195 63.517 62.300 0.037 0.000 1.048 10 V CB -0.492 31.355 31.823 0.040 0.000 0.666 10 V HN 0.493 nan 8.190 nan 0.000 0.456 11 I N 1.009 121.620 120.570 0.068 0.000 2.315 11 I HA -0.055 4.115 4.170 0.001 0.000 0.248 11 I C 2.612 178.781 176.117 0.087 0.000 1.117 11 I CA 1.619 62.952 61.300 0.056 0.000 1.404 11 I CB -2.103 35.918 38.000 0.035 0.000 1.071 11 I HN 0.404 nan 8.210 nan 0.000 0.419 12 G N 1.339 110.203 108.800 0.107 0.000 2.434 12 G HA2 -0.135 3.825 3.960 0.001 0.000 0.214 12 G HA3 -0.135 3.825 3.960 0.001 0.000 0.214 12 G C 1.759 176.722 174.900 0.106 0.000 1.202 12 G CA 0.290 45.459 45.100 0.114 0.000 0.788 12 G HN 0.305 nan 8.290 nan 0.000 0.539 13 L N 1.582 122.874 121.223 0.114 0.000 2.141 13 L HA -0.056 4.284 4.340 0.001 0.000 0.209 13 L C 3.285 180.210 176.870 0.092 0.000 1.094 13 L CA 1.447 56.356 54.840 0.115 0.000 0.763 13 L CB -0.516 41.598 42.059 0.093 0.000 0.908 13 L HN 0.455 nan 8.230 nan 0.000 0.437 14 S N -1.309 114.460 115.700 0.114 0.000 2.371 14 S HA -0.147 4.323 4.470 0.001 0.000 0.224 14 S C 1.943 176.595 174.600 0.087 0.000 1.029 14 S CA 1.484 59.817 58.200 0.221 0.000 0.978 14 S CB -0.642 62.821 63.200 0.438 0.000 0.833 14 S HN 0.309 nan 8.310 nan 0.000 0.466 15 T N 2.443 117.006 114.554 0.016 0.000 2.821 15 T HA 0.192 4.543 4.350 0.001 0.000 0.267 15 T C 2.195 176.850 174.700 -0.076 0.000 1.046 15 T CA 1.181 63.235 62.100 -0.077 0.000 1.139 15 T CB -0.721 68.113 68.868 -0.057 0.000 0.871 15 T HN 0.617 nan 8.240 nan 0.000 0.454 16 A N 1.236 124.043 122.820 -0.021 0.000 1.877 16 A HA -0.001 4.319 4.320 0.001 0.000 0.216 16 A C 2.233 179.805 177.584 -0.019 0.000 1.186 16 A CA 1.251 53.267 52.037 -0.035 0.000 0.620 16 A CB -0.846 18.152 19.000 -0.003 0.000 0.822 16 A HN 0.407 nan 8.150 nan 0.000 0.443 17 L N -0.624 120.613 121.223 0.022 0.000 2.017 17 L HA -0.177 4.164 4.340 0.001 0.000 0.208 17 L C 2.615 179.523 176.870 0.064 0.000 1.073 17 L CA 2.216 57.091 54.840 0.058 0.000 0.745 17 L CB -0.716 41.429 42.059 0.143 0.000 0.894 17 L HN 0.512 nan 8.230 nan 0.000 0.432 18 C N -0.483 118.806 119.300 -0.018 0.000 2.411 18 C HA -0.170 4.290 4.460 0.001 0.000 0.279 18 C C 2.707 177.623 174.990 -0.123 0.000 1.288 18 C CA 0.953 59.871 59.018 -0.167 0.000 1.764 18 C CB -0.955 26.475 27.740 -0.516 0.000 1.974 18 C HN 0.590 nan 8.230 nan 0.000 0.498 19 I N -0.843 119.659 120.570 -0.113 0.000 2.233 19 I HA -0.146 4.025 4.170 0.001 0.000 0.243 19 I C 2.720 178.828 176.117 -0.015 0.000 1.093 19 I CA 1.493 62.715 61.300 -0.129 0.000 1.380 19 I CB -0.815 36.971 38.000 -0.358 0.000 1.067 19 I HN 0.499 nan 8.210 nan 0.000 0.413 20 H N 1.665 120.689 119.070 -0.076 0.000 2.321 20 H HA -0.156 4.400 4.556 0.001 0.000 0.300 20 H C 1.894 177.229 175.328 0.011 0.000 1.087 20 H CA 1.774 57.812 56.048 -0.018 0.000 1.319 20 H CB 0.117 29.838 29.762 -0.068 0.000 1.379 20 H HN 0.388 nan 8.280 nan 0.000 0.501 21 E N -0.152 120.149 120.200 0.169 0.000 2.204 21 E HA -0.175 4.175 4.350 0.001 0.000 0.195 21 E C 2.398 179.065 176.600 0.111 0.000 0.990 21 E CA 0.579 57.050 56.400 0.117 0.000 0.821 21 E CB 0.174 29.946 29.700 0.121 0.000 0.750 21 E HN 0.154 nan 8.360 nan 0.000 0.477 22 R N -0.315 120.147 120.500 -0.064 0.000 2.080 22 R HA -0.019 4.321 4.340 0.001 0.000 0.222 22 R C 0.695 176.673 176.300 -0.536 0.000 1.107 22 R CA 1.220 57.086 56.100 -0.390 0.000 0.980 22 R CB 0.102 29.982 30.300 -0.700 0.000 0.879 22 R HN 0.230 nan 8.270 nan 0.000 0.439 23 Y N 0.051 120.410 120.300 0.099 0.000 2.706 23 Y HA 0.178 4.729 4.550 0.001 0.000 0.255 23 Y C 1.344 177.236 175.900 -0.014 0.000 1.163 23 Y CA -0.391 57.749 58.100 0.067 0.000 1.174 23 Y CB 0.143 38.707 38.460 0.173 0.000 1.200 23 Y HN 0.211 nan 8.280 nan 0.000 0.544 24 H N -1.400 117.602 119.070 -0.113 0.000 2.470 24 H HA -0.022 4.534 4.556 0.001 0.000 0.289 24 H C 1.718 176.999 175.328 -0.078 0.000 1.033 24 H CA 1.356 57.254 56.048 -0.249 0.000 1.331 24 H CB -0.260 29.171 29.762 -0.552 0.000 1.414 24 H HN 0.329 nan 8.280 nan 0.000 0.545 25 S N 1.343 116.612 115.700 -0.719 0.000 2.425 25 S HA -0.060 4.411 4.470 0.001 0.000 0.225 25 S C 2.198 176.687 174.600 -0.185 0.000 1.024 25 S CA 0.868 58.759 58.200 -0.515 0.000 0.951 25 S CB -0.753 62.145 63.200 -0.503 0.000 0.796 25 S HN 0.359 nan 8.310 nan 0.000 0.498 26 V N -0.748 119.117 119.914 -0.083 0.000 2.725 26 V HA 0.428 4.549 4.120 0.001 0.000 0.247 26 V C 0.663 176.764 176.094 0.012 0.000 1.058 26 V CA 0.198 62.498 62.300 0.000 0.000 1.080 26 V CB -0.757 31.116 31.823 0.083 0.000 0.713 26 V HN 0.427 nan 8.190 nan 0.000 0.465 27 L N 2.074 123.314 121.223 0.028 0.000 2.287 27 L HA 0.427 4.767 4.340 0.001 0.000 0.287 27 L C 0.904 177.779 176.870 0.007 0.000 1.022 27 L CA -0.867 53.990 54.840 0.027 0.000 0.814 27 L CB 1.816 43.918 42.059 0.072 0.000 1.217 27 L HN 0.325 nan 8.230 nan 0.000 0.420 28 Q N 5.581 125.384 119.800 0.005 0.000 0.771 28 Q HA 0.065 4.405 4.340 0.001 0.000 0.881 28 Q C -1.871 174.141 176.000 0.020 0.000 0.861 28 Q CA 0.117 55.924 55.803 0.008 0.000 0.879 28 Q CB -2.157 26.584 28.738 0.005 0.000 1.248 28 Q HN 0.384 nan 8.270 nan 0.000 0.173 29 P HA 0.082 nan 4.420 nan 0.000 0.269 29 P C -1.006 176.317 177.300 0.040 0.000 1.252 29 P CA 0.060 63.180 63.100 0.033 0.000 0.780 29 P CB 0.274 31.991 31.700 0.029 0.000 0.829 30 L N 4.760 126.011 121.223 0.046 0.000 2.494 30 L HA 0.292 4.632 4.340 0.001 0.000 0.251 30 L C -0.297 176.612 176.870 0.064 0.000 1.119 30 L CA -0.284 54.589 54.840 0.055 0.000 1.026 30 L CB -0.141 41.928 42.059 0.017 0.000 1.370 30 L HN 0.092 nan 8.230 nan 0.000 0.426 31 D N 3.465 123.900 120.400 0.058 0.000 2.489 31 D HA 0.089 4.729 4.640 0.001 0.000 0.237 31 D C -0.137 176.185 176.300 0.037 0.000 1.212 31 D CA 0.305 54.337 54.000 0.053 0.000 1.058 31 D CB 0.480 41.308 40.800 0.047 0.000 1.098 31 D HN 0.145 nan 8.370 nan 0.000 0.509 32 V N 3.458 123.392 119.914 0.033 0.000 2.407 32 V HA 0.277 4.397 4.120 0.001 0.000 0.278 32 V C 0.549 176.618 176.094 -0.041 0.000 1.037 32 V CA -0.554 61.739 62.300 -0.011 0.000 0.900 32 V CB 1.036 32.858 31.823 -0.001 0.000 0.983 32 V HN 0.338 nan 8.190 nan 0.000 0.459 33 K N 3.472 123.838 120.400 -0.057 0.000 2.426 33 K HA 0.838 5.158 4.320 0.001 0.000 0.251 33 K C -1.754 174.819 176.600 -0.044 0.000 0.941 33 K CA -0.850 55.434 56.287 -0.006 0.000 0.808 33 K CB 2.469 35.091 32.500 0.204 0.000 1.265 33 K HN 0.267 nan 8.250 nan 0.000 0.432 34 V N 2.802 122.765 119.914 0.080 0.000 2.483 34 V HA 0.345 4.465 4.120 0.001 0.000 0.295 34 V C -1.012 175.437 176.094 0.592 0.000 1.035 34 V CA -0.580 61.867 62.300 0.245 0.000 0.896 34 V CB 0.811 32.855 31.823 0.368 0.000 0.986 34 V HN 0.672 nan 8.190 nan 0.000 0.447 35 Y N 2.786 123.242 120.300 0.261 0.000 2.331 35 Y HA 0.745 5.296 4.550 0.001 0.000 0.334 35 Y C 0.236 176.159 175.900 0.038 0.000 0.960 35 Y CA -0.938 57.284 58.100 0.204 0.000 1.130 35 Y CB 2.201 40.742 38.460 0.135 0.000 1.164 35 Y HN 0.724 nan 8.280 nan 0.000 0.458 36 A N 2.014 124.846 122.820 0.020 0.000 2.549 36 A HA 0.294 4.614 4.320 0.001 0.000 0.297 36 A C -0.294 177.073 177.584 -0.361 0.000 1.061 36 A CA -0.821 51.018 52.037 -0.330 0.000 0.690 36 A CB 1.104 19.620 19.000 -0.807 0.000 1.287 36 A HN 0.797 nan 8.150 nan 0.000 0.402 37 D N 0.980 121.196 120.400 -0.306 0.000 2.349 37 D HA 0.022 4.663 4.640 0.001 0.000 0.215 37 D C 0.455 176.598 176.300 -0.263 0.000 1.016 37 D CA 0.310 54.162 54.000 -0.247 0.000 0.870 37 D CB 0.303 40.962 40.800 -0.236 0.000 0.917 37 D HN 0.588 nan 8.370 nan 0.000 0.524 38 R N -0.177 120.107 120.500 -0.360 0.000 2.572 38 R HA 0.301 4.641 4.340 0.001 0.000 0.273 38 R C -1.935 174.227 176.300 -0.230 0.000 1.168 38 R CA -0.647 55.331 56.100 -0.204 0.000 1.021 38 R CB -0.517 29.686 30.300 -0.161 0.000 1.249 38 R HN -0.155 nan 8.270 nan 0.000 0.423 39 F N 0.418 120.433 119.950 0.108 0.000 2.461 39 F HA 0.457 4.984 4.527 0.001 0.000 0.337 39 F C 1.514 177.356 175.800 0.071 0.000 1.079 39 F CA -0.631 57.401 58.000 0.052 0.000 1.032 39 F CB 1.050 40.030 39.000 -0.033 0.000 1.327 39 F HN 0.517 nan 8.300 nan 0.000 0.491 40 T N 2.806 117.463 114.554 0.171 0.000 2.946 40 T HA 0.076 4.427 4.350 0.001 0.000 0.311 40 T C -1.623 172.962 174.700 -0.191 0.000 1.063 40 T CA -1.037 61.043 62.100 -0.034 0.000 1.139 40 T CB 0.400 69.233 68.868 -0.058 0.000 0.994 40 T HN 0.380 nan 8.240 nan 0.000 0.547 41 P HA 0.197 nan 4.420 nan 0.000 0.249 41 P C 0.201 177.231 177.300 -0.449 0.000 1.544 41 P CA 0.048 62.885 63.100 -0.439 0.000 0.932 41 P CB -0.409 31.011 31.700 -0.467 0.000 1.524 42 F N 0.430 120.371 119.950 -0.014 0.000 2.732 42 F HA 0.067 4.594 4.527 0.001 0.000 0.303 42 F C 1.712 177.507 175.800 -0.009 0.000 1.110 42 F CA -0.156 57.835 58.000 -0.014 0.000 1.355 42 F CB -0.190 38.803 39.000 -0.012 0.000 1.081 42 F HN -0.054 nan 8.300 nan 0.000 0.565 43 T N -3.964 110.657 114.554 0.111 0.000 2.897 43 T HA 0.175 4.526 4.350 0.001 0.000 0.278 43 T C 1.297 176.073 174.700 0.127 0.000 0.981 43 T CA -0.415 61.760 62.100 0.125 0.000 0.973 43 T CB 1.449 70.373 68.868 0.093 0.000 1.092 43 T HN -0.040 nan 8.240 nan 0.000 0.543 44 T N 0.637 115.312 114.554 0.200 0.000 2.951 44 T HA -0.033 4.317 4.350 0.001 0.000 0.268 44 T C 2.060 176.783 174.700 0.039 0.000 1.073 44 T CA 1.437 63.613 62.100 0.128 0.000 1.134 44 T CB -0.684 68.274 68.868 0.151 0.000 0.884 44 T HN 0.764 nan 8.240 nan 0.000 0.479 45 T N 2.219 116.804 114.554 0.052 0.000 2.788 45 T HA -0.109 4.241 4.350 0.001 0.000 0.268 45 T C 1.645 176.331 174.700 -0.024 0.000 1.044 45 T CA 1.050 63.160 62.100 0.017 0.000 1.139 45 T CB -0.314 68.576 68.868 0.037 0.000 0.867 45 T HN 0.435 nan 8.240 nan 0.000 0.454 46 D N 0.886 121.260 120.400 -0.044 0.000 2.183 46 D HA -0.031 4.609 4.640 0.001 0.000 0.203 46 D C 2.049 178.252 176.300 -0.161 0.000 0.969 46 D CA 0.777 54.710 54.000 -0.110 0.000 0.842 46 D CB -0.004 40.704 40.800 -0.153 0.000 0.957 46 D HN 0.276 nan 8.370 nan 0.000 0.484 47 V N 1.354 121.187 119.914 -0.135 0.000 3.041 47 V HA 0.022 4.143 4.120 0.001 0.000 0.260 47 V C 1.307 177.347 176.094 -0.089 0.000 1.105 47 V CA 0.225 62.437 62.300 -0.145 0.000 1.125 47 V CB -0.698 31.071 31.823 -0.090 0.000 0.730 47 V HN 0.080 nan 8.190 nan 0.000 0.479 48 A N 0.353 123.125 122.820 -0.080 0.000 2.483 48 A HA 0.514 4.834 4.320 0.001 0.000 0.238 48 A C 1.762 179.298 177.584 -0.080 0.000 1.070 48 A CA 0.541 52.530 52.037 -0.080 0.000 0.770 48 A CB 0.273 19.227 19.000 -0.077 0.000 1.008 48 A HN 0.467 nan 8.150 nan 0.000 0.497 49 A N 1.586 124.347 122.820 -0.098 0.000 1.865 49 A HA 0.280 4.600 4.320 0.001 0.000 0.217 49 A C 2.059 179.576 177.584 -0.111 0.000 1.191 49 A CA 2.489 54.465 52.037 -0.101 0.000 0.623 49 A CB -0.874 18.004 19.000 -0.204 0.000 0.826 49 A HN 2.640 nan 8.150 nan 0.000 0.444 50 G N -2.611 106.109 108.800 -0.132 0.000 2.352 50 G HA2 -0.098 3.862 3.960 0.001 0.000 0.204 50 G HA3 -0.098 3.862 3.960 0.001 0.000 0.204 50 G C 0.204 175.035 174.900 -0.115 0.000 1.004 50 G CA 0.126 45.163 45.100 -0.107 0.000 0.648 50 G HN 0.993 nan 8.290 nan 0.000 0.491 51 L N 0.696 121.811 121.223 -0.181 0.000 2.499 51 L HA 0.534 4.874 4.340 0.001 0.000 0.281 51 L C 0.238 177.024 176.870 -0.139 0.000 1.234 51 L CA -0.142 54.572 54.840 -0.211 0.000 0.839 51 L CB 0.427 42.237 42.059 -0.415 0.000 1.104 51 L HN 0.292 nan 8.230 nan 0.000 0.500 52 W N 6.395 127.554 121.300 -0.235 0.000 2.288 52 W HA 0.493 5.154 4.660 0.001 0.000 0.325 52 W C -0.680 175.641 176.519 -0.330 0.000 1.019 52 W CA -0.336 56.910 57.345 -0.164 0.000 1.403 52 W CB 0.212 29.673 29.460 0.001 0.000 1.226 52 W HN 0.580 nan 8.180 nan 0.000 0.391 53 Q N 7.368 126.753 119.800 -0.691 0.000 2.364 53 Q HA 0.286 4.627 4.340 0.001 0.000 0.251 53 Q C -2.682 172.820 176.000 -0.830 0.000 0.927 53 Q CA -1.598 53.669 55.803 -0.894 0.000 0.924 53 Q CB 2.422 30.804 28.738 -0.593 0.000 1.419 53 Q HN 0.156 nan 8.270 nan 0.000 0.427 54 P HA 0.188 nan 4.420 nan 0.000 0.279 54 P C -0.939 176.333 177.300 -0.046 0.000 1.282 54 P CA -0.356 62.379 63.100 -0.609 0.000 0.788 54 P CB 0.405 31.727 31.700 -0.630 0.000 1.139 55 Y N -0.568 119.806 120.300 0.123 0.000 2.335 55 Y HA 0.033 4.584 4.550 0.001 0.000 0.348 55 Y C 2.223 178.388 175.900 0.442 0.000 1.280 55 Y CA -0.177 58.083 58.100 0.268 0.000 1.504 55 Y CB -1.121 37.480 38.460 0.234 0.000 1.366 55 Y HN 0.366 nan 8.280 nan 0.000 0.621 56 T N -3.177 111.708 114.554 0.551 0.000 3.118 56 T HA 0.081 4.431 4.350 0.001 0.000 0.260 56 T C 0.373 175.273 174.700 0.334 0.000 1.139 56 T CA 0.403 62.802 62.100 0.498 0.000 1.085 56 T CB -0.520 68.592 68.868 0.407 0.000 0.934 56 T HN 0.435 nan 8.240 nan 0.000 0.518 57 S N 0.389 116.306 115.700 0.361 0.000 2.568 57 S HA 0.502 4.972 4.470 0.001 0.000 0.302 57 S C -0.609 174.190 174.600 0.332 0.000 1.082 57 S CA -1.134 57.227 58.200 0.267 0.000 1.009 57 S CB 1.695 64.997 63.200 0.171 0.000 1.069 57 S HN 0.435 nan 8.310 nan 0.000 0.500 58 E N 2.294 122.584 120.200 0.150 0.000 2.392 58 E HA 0.232 4.583 4.350 0.001 0.000 0.264 58 E C -1.995 174.516 176.600 -0.149 0.000 1.024 58 E CA -1.308 55.011 56.400 -0.134 0.000 0.903 58 E CB -0.074 29.522 29.700 -0.173 0.000 0.963 58 E HN 0.519 nan 8.360 nan 0.000 0.432 59 P HA -0.002 nan 4.420 nan 0.000 0.276 59 P C 0.301 177.506 177.300 -0.158 0.000 1.244 59 P CA -0.296 62.685 63.100 -0.197 0.000 0.801 59 P CB 1.190 32.713 31.700 -0.296 0.000 1.006 60 S N 0.261 115.913 115.700 -0.081 0.000 2.447 60 S HA -0.108 4.362 4.470 0.001 0.000 0.233 60 S C 0.873 175.415 174.600 -0.097 0.000 1.006 60 S CA 0.542 58.702 58.200 -0.066 0.000 0.957 60 S CB -0.660 62.528 63.200 -0.020 0.000 0.773 60 S HN 0.555 nan 8.310 nan 0.000 0.507 61 N N 2.181 120.804 118.700 -0.129 0.000 2.564 61 N HA 0.368 5.109 4.740 0.001 0.000 0.248 61 N C -2.153 173.193 175.510 -0.273 0.000 0.986 61 N CA -2.497 50.452 53.050 -0.169 0.000 0.921 61 N CB 1.718 40.126 38.487 -0.132 0.000 1.136 61 N HN -0.060 nan 8.380 nan 0.000 0.509 62 P HA -0.185 nan 4.420 nan 0.000 0.224 62 P C 0.722 177.780 177.300 -0.403 0.000 1.142 62 P CA 1.003 63.914 63.100 -0.314 0.000 0.778 62 P CB 0.580 32.141 31.700 -0.232 0.000 0.764 63 Q N 0.477 119.955 119.800 -0.535 0.000 2.124 63 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 63 Q C 2.094 177.296 176.000 -1.330 0.000 0.977 63 Q CA 1.375 56.609 55.803 -0.948 0.000 0.850 63 Q CB -0.312 27.755 28.738 -1.119 0.000 0.901 63 Q HN 0.525 nan 8.270 nan 0.000 0.429 64 E N 0.677 120.353 120.200 -0.874 0.000 2.110 64 E HA -0.155 4.196 4.350 0.001 0.000 0.193 64 E C 1.947 178.451 176.600 -0.160 0.000 0.988 64 E CA 0.923 57.116 56.400 -0.346 0.000 0.804 64 E CB -0.107 29.508 29.700 -0.141 0.000 0.745 64 E HN 0.316 nan 8.360 nan 0.000 0.458 65 A N 1.563 124.240 122.820 -0.239 0.000 1.933 65 A HA -0.253 4.067 4.320 0.001 0.000 0.218 65 A C 1.956 179.581 177.584 0.068 0.000 1.175 65 A CA 1.849 53.872 52.037 -0.024 0.000 0.628 65 A CB -0.653 18.220 19.000 -0.213 0.000 0.814 65 A HN 0.199 nan 8.150 nan 0.000 0.444 66 N N -1.117 117.518 118.700 -0.109 0.000 2.120 66 N HA -0.170 4.570 4.740 0.001 0.000 0.188 66 N C 1.522 177.119 175.510 0.146 0.000 1.024 66 N CA 1.844 54.868 53.050 -0.042 0.000 0.852 66 N CB -0.243 38.118 38.487 -0.210 0.000 1.003 66 N HN 0.609 nan 8.380 nan 0.000 0.424 67 W N 0.988 122.359 121.300 0.119 0.000 2.402 67 W HA 0.073 4.734 4.660 0.001 0.000 0.286 67 W C 1.768 178.419 176.519 0.220 0.000 1.221 67 W CA 0.296 57.725 57.345 0.139 0.000 1.257 67 W CB -1.137 28.392 29.460 0.115 0.000 1.120 67 W HN 0.191 nan 8.180 nan 0.000 0.551 68 N N 0.318 119.285 118.700 0.445 0.000 2.109 68 N HA -0.176 4.564 4.740 0.001 0.000 0.188 68 N C 1.725 177.647 175.510 0.686 0.000 1.034 68 N CA 1.472 54.832 53.050 0.516 0.000 0.846 68 N CB -0.945 37.741 38.487 0.331 0.000 1.010 68 N HN 0.279 nan 8.380 nan 0.000 0.425 69 Q N 1.008 121.097 119.800 0.482 0.000 2.112 69 Q HA -0.164 4.176 4.340 0.001 0.000 0.206 69 Q C 1.770 177.970 176.000 0.333 0.000 0.987 69 Q CA 1.551 57.571 55.803 0.361 0.000 0.858 69 Q CB 0.052 28.936 28.738 0.243 0.000 0.905 69 Q HN 0.449 nan 8.270 nan 0.000 0.420 70 Q N -1.087 118.921 119.800 0.346 0.000 2.167 70 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 70 Q C 1.905 178.136 176.000 0.385 0.000 0.970 70 Q CA 1.659 57.661 55.803 0.333 0.000 0.855 70 Q CB 0.217 29.157 28.738 0.336 0.000 0.911 70 Q HN 0.379 nan 8.270 nan 0.000 0.438 71 T N 0.487 115.305 114.554 0.441 0.000 2.904 71 T HA -0.089 4.262 4.350 0.001 0.000 0.267 71 T C 1.250 176.149 174.700 0.332 0.000 1.059 71 T CA 0.626 62.992 62.100 0.444 0.000 1.137 71 T CB -0.208 68.961 68.868 0.501 0.000 0.879 71 T HN 0.207 nan 8.240 nan 0.000 0.467 72 F N 3.125 123.095 119.950 0.034 0.000 2.084 72 F HA -0.062 4.465 4.527 0.001 0.000 0.296 72 F C 2.054 177.710 175.800 -0.241 0.000 1.111 72 F CA 1.033 58.755 58.000 -0.464 0.000 1.224 72 F CB -0.399 38.082 39.000 -0.865 0.000 0.991 72 F HN 0.024 nan 8.300 nan 0.000 0.471 73 N N -0.393 118.299 118.700 -0.013 0.000 2.104 73 N HA -0.264 4.476 4.740 0.001 0.000 0.190 73 N C 1.818 177.246 175.510 -0.137 0.000 1.024 73 N CA 1.659 54.660 53.050 -0.081 0.000 0.853 73 N CB -1.188 37.334 38.487 0.059 0.000 1.008 73 N HN 0.487 nan 8.380 nan 0.000 0.424 74 Y N 1.596 121.801 120.300 -0.158 0.000 2.165 74 Y HA -0.086 4.465 4.550 0.001 0.000 0.286 74 Y C 2.047 177.744 175.900 -0.338 0.000 1.155 74 Y CA 1.405 59.337 58.100 -0.280 0.000 1.164 74 Y CB -0.448 37.778 38.460 -0.389 0.000 0.978 74 Y HN -0.024 nan 8.280 nan 0.000 0.513 75 L N -0.557 120.409 121.223 -0.428 0.000 2.179 75 L HA -0.124 4.216 4.340 0.001 0.000 0.208 75 L C 2.545 179.116 176.870 -0.499 0.000 1.096 75 L CA 0.505 55.071 54.840 -0.456 0.000 0.779 75 L CB -0.451 41.418 42.059 -0.317 0.000 0.922 75 L HN 0.306 nan 8.230 nan 0.000 0.443 76 L N 0.144 120.997 121.223 -0.617 0.000 2.056 76 L HA -0.172 4.169 4.340 0.001 0.000 0.207 76 L C 2.708 179.330 176.870 -0.414 0.000 1.078 76 L CA 1.805 56.285 54.840 -0.601 0.000 0.749 76 L CB -0.186 41.468 42.059 -0.676 0.000 0.901 76 L HN 0.437 nan 8.230 nan 0.000 0.433 77 S N -2.523 112.915 115.700 -0.437 0.000 2.537 77 S HA -0.207 4.264 4.470 0.001 0.000 0.240 77 S C 1.360 175.668 174.600 -0.487 0.000 0.981 77 S CA 0.837 58.786 58.200 -0.417 0.000 0.948 77 S CB -0.655 62.290 63.200 -0.425 0.000 0.759 77 S HN 0.606 nan 8.310 nan 0.000 0.531 78 H N -0.067 118.783 119.070 -0.367 0.000 2.595 78 H HA 0.364 4.921 4.556 0.001 0.000 0.265 78 H C 0.042 175.207 175.328 -0.272 0.000 0.953 78 H CA -0.289 55.554 56.048 -0.341 0.000 1.197 78 H CB 0.243 29.735 29.762 -0.450 0.000 1.438 78 H HN 0.326 nan 8.280 nan 0.000 0.531 79 I N 1.651 122.118 120.570 -0.171 0.000 2.578 79 I HA 0.049 4.219 4.170 0.001 0.000 0.286 79 I C 1.265 177.310 176.117 -0.119 0.000 1.126 79 I CA 0.974 62.182 61.300 -0.153 0.000 1.380 79 I CB -0.161 37.734 38.000 -0.175 0.000 1.408 79 I HN 0.596 nan 8.210 nan 0.000 0.532 80 G N 4.198 112.942 108.800 -0.095 0.000 2.273 80 G HA2 -0.166 3.794 3.960 0.001 0.000 0.162 80 G HA3 -0.166 3.794 3.960 0.001 0.000 0.162 80 G C 0.295 175.158 174.900 -0.061 0.000 1.006 80 G CA 0.062 45.119 45.100 -0.073 0.000 0.704 80 G HN 0.638 nan 8.290 nan 0.000 0.487 81 S N 0.932 116.592 115.700 -0.067 0.000 2.565 81 S HA 0.692 5.163 4.470 0.001 0.000 0.290 81 S C -0.284 174.276 174.600 -0.066 0.000 1.150 81 S CA -0.719 57.450 58.200 -0.053 0.000 1.058 81 S CB 1.764 64.943 63.200 -0.035 0.000 1.032 81 S HN 0.062 nan 8.310 nan 0.000 0.510 82 P HA 0.004 nan 4.420 nan 0.000 0.221 82 P C 0.276 177.535 177.300 -0.068 0.000 1.150 82 P CA 0.825 63.898 63.100 -0.045 0.000 0.800 82 P CB 0.054 31.744 31.700 -0.017 0.000 0.787 83 N N -0.254 118.392 118.700 -0.090 0.000 2.314 83 N HA 0.134 4.875 4.740 0.001 0.000 0.200 83 N C 1.518 176.811 175.510 -0.361 0.000 1.135 83 N CA 0.306 53.255 53.050 -0.167 0.000 0.835 83 N CB 0.125 38.567 38.487 -0.076 0.000 0.989 83 N HN 0.097 nan 8.380 nan 0.000 0.478 84 A N 1.174 123.825 122.820 -0.283 0.000 1.883 84 A HA -0.069 4.251 4.320 0.001 0.000 0.217 84 A C 2.319 179.699 177.584 -0.340 0.000 1.186 84 A CA 1.870 53.704 52.037 -0.338 0.000 0.624 84 A CB -0.506 18.360 19.000 -0.224 0.000 0.822 84 A HN 0.293 nan 8.150 nan 0.000 0.444 85 A N -0.030 122.648 122.820 -0.236 0.000 1.968 85 A HA -0.120 4.200 4.320 0.001 0.000 0.217 85 A C 1.771 179.235 177.584 -0.200 0.000 1.169 85 A CA 1.421 53.345 52.037 -0.189 0.000 0.638 85 A CB -0.523 18.405 19.000 -0.119 0.000 0.812 85 A HN 0.562 nan 8.150 nan 0.000 0.446 86 N N -0.294 118.268 118.700 -0.231 0.000 2.396 86 N HA -0.040 4.701 4.740 0.001 0.000 0.180 86 N C 1.422 176.746 175.510 -0.310 0.000 1.028 86 N CA 1.126 54.072 53.050 -0.172 0.000 0.893 86 N CB -0.313 38.137 38.487 -0.061 0.000 0.967 86 N HN 0.552 nan 8.380 nan 0.000 0.440 87 M N -0.810 118.388 119.600 -0.670 0.000 2.558 87 M HA 0.122 4.603 4.480 0.001 0.000 0.255 87 M C 0.820 176.931 176.300 -0.316 0.000 1.113 87 M CA 0.424 55.210 55.300 -0.856 0.000 1.097 87 M CB 0.379 32.289 32.600 -1.150 0.000 1.426 87 M HN 0.200 nan 8.290 nan 0.000 0.488 88 G N 1.882 110.526 108.800 -0.259 0.000 2.130 88 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 88 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 88 G C -0.565 174.201 174.900 -0.224 0.000 0.999 88 G CA -0.373 44.627 45.100 -0.166 0.000 0.686 88 G HN 0.352 nan 8.290 nan 0.000 0.515 89 L N 0.945 121.996 121.223 -0.286 0.000 2.307 89 L HA 0.944 5.284 4.340 0.001 0.000 0.284 89 L C -0.064 176.683 176.870 -0.205 0.000 1.023 89 L CA 0.170 54.843 54.840 -0.277 0.000 0.810 89 L CB 2.344 44.182 42.059 -0.369 0.000 1.231 89 L HN 0.260 nan 8.230 nan 0.000 0.423 90 T N 4.919 119.379 114.554 -0.158 0.000 2.977 90 T HA 0.481 4.832 4.350 0.001 0.000 0.345 90 T C -2.929 171.724 174.700 -0.078 0.000 1.562 90 T CA -0.721 61.312 62.100 -0.113 0.000 1.090 90 T CB 1.786 70.603 68.868 -0.084 0.000 1.383 90 T HN 0.359 nan 8.240 nan 0.000 0.484 91 P HA 0.497 nan 4.420 nan 0.000 0.272 91 P C -1.272 176.047 177.300 0.032 0.000 1.240 91 P CA -0.329 62.761 63.100 -0.016 0.000 0.791 91 P CB 0.543 32.233 31.700 -0.017 0.000 0.978 92 V N -2.362 117.603 119.914 0.085 0.000 2.882 92 V HA 0.518 4.638 4.120 0.001 0.000 0.295 92 V C -0.762 175.433 176.094 0.168 0.000 1.273 92 V CA -0.657 61.728 62.300 0.142 0.000 0.949 92 V CB 1.552 33.513 31.823 0.229 0.000 1.071 92 V HN 0.374 nan 8.190 nan 0.000 0.432 93 S N 1.506 117.211 115.700 0.008 0.000 2.638 93 S HA 1.031 5.502 4.470 0.001 0.000 0.298 93 S C 0.331 174.415 174.600 -0.861 0.000 1.111 93 S CA 0.001 58.016 58.200 -0.308 0.000 1.027 93 S CB 1.819 64.927 63.200 -0.154 0.000 1.064 93 S HN 1.757 nan 8.310 nan 0.000 0.525 94 G N 0.200 107.961 108.800 -1.732 0.000 2.488 94 G HA2 0.578 4.538 3.960 0.001 0.000 0.301 94 G HA3 0.578 4.538 3.960 0.001 0.000 0.301 94 G C -2.411 171.505 174.900 -1.641 0.000 1.339 94 G CA -0.648 43.081 45.100 -2.285 0.000 0.803 94 G HN 0.485 nan 8.290 nan 0.000 0.482 95 Y N -0.266 119.621 120.300 -0.689 0.000 2.549 95 Y HA 0.634 5.184 4.550 0.001 0.000 0.339 95 Y C 0.276 176.146 175.900 -0.050 0.000 1.053 95 Y CA -1.201 56.764 58.100 -0.225 0.000 1.105 95 Y CB 2.238 40.524 38.460 -0.290 0.000 1.258 95 Y HN 0.275 nan 8.280 nan 0.000 0.478 96 N N 2.433 121.221 118.700 0.147 0.000 2.540 96 N HA 0.385 5.125 4.740 0.001 0.000 0.275 96 N C -1.763 173.531 175.510 -0.362 0.000 1.053 96 N CA -0.360 52.690 53.050 0.001 0.000 0.876 96 N CB 1.590 40.232 38.487 0.258 0.000 1.284 96 N HN 0.515 nan 8.380 nan 0.000 0.518 97 L N 2.756 123.633 121.223 -0.577 0.000 2.289 97 L HA 0.566 4.907 4.340 0.001 0.000 0.285 97 L C -0.570 175.822 176.870 -0.797 0.000 1.049 97 L CA -0.488 53.955 54.840 -0.661 0.000 0.804 97 L CB 0.436 41.932 42.059 -0.937 0.000 1.195 97 L HN 0.280 nan 8.230 nan 0.000 0.428 98 F N 0.979 120.904 119.950 -0.042 0.000 2.532 98 F HA 0.435 4.962 4.527 0.001 0.000 0.321 98 F C 0.988 177.006 175.800 0.363 0.000 1.089 98 F CA -0.844 57.239 58.000 0.138 0.000 0.926 98 F CB 1.786 40.816 39.000 0.050 0.000 1.168 98 F HN 0.305 nan 8.300 nan 0.000 0.459 99 R N 1.035 121.852 120.500 0.529 0.000 2.280 99 R HA 0.029 4.370 4.340 0.001 0.000 0.207 99 R C -0.501 175.923 176.300 0.206 0.000 1.043 99 R CA 0.777 57.059 56.100 0.304 0.000 1.006 99 R CB -0.121 30.292 30.300 0.188 0.000 0.885 99 R HN 0.824 nan 8.270 nan 0.000 0.467 100 E N -2.806 117.525 120.200 0.219 0.000 2.416 100 E HA 0.446 4.797 4.350 0.001 0.000 0.280 100 E C -1.592 174.927 176.600 -0.135 0.000 1.055 100 E CA -0.912 55.526 56.400 0.063 0.000 0.825 100 E CB 0.507 30.212 29.700 0.008 0.000 1.312 100 E HN -0.035 nan 8.360 nan 0.000 0.452 101 A N 1.027 123.612 122.820 -0.392 0.000 2.548 101 A HA 0.442 4.763 4.320 0.001 0.000 0.247 101 A C 0.441 177.552 177.584 -0.789 0.000 1.067 101 A CA 0.225 51.596 52.037 -1.111 0.000 0.757 101 A CB -0.453 18.100 19.000 -0.746 0.000 0.996 101 A HN 0.919 nan 8.150 nan 0.000 0.504 102 V N 0.797 120.152 119.914 -0.933 0.000 3.074 102 V HA 0.850 4.971 4.120 0.001 0.000 0.314 102 V C -2.506 173.482 176.094 -0.176 0.000 1.117 102 V CA -2.179 59.824 62.300 -0.495 0.000 1.014 102 V CB 1.636 32.993 31.823 -0.776 0.000 1.057 102 V HN 0.797 nan 8.190 nan 0.000 0.438 103 P HA 0.304 nan 4.420 nan 0.000 0.276 103 P C -0.915 176.409 177.300 0.041 0.000 1.252 103 P CA -0.190 62.907 63.100 -0.005 0.000 0.802 103 P CB 0.568 32.237 31.700 -0.051 0.000 1.035 104 D N 1.585 121.936 120.400 -0.083 0.000 2.399 104 D HA 0.135 4.776 4.640 0.001 0.000 0.241 104 D C -1.693 174.250 176.300 -0.595 0.000 1.133 104 D CA -0.574 53.185 54.000 -0.403 0.000 0.890 104 D CB -0.252 40.289 40.800 -0.432 0.000 1.201 104 D HN 0.333 nan 8.370 nan 0.000 0.432 105 P HA 0.008 nan 4.420 nan 0.000 0.277 105 P C 0.515 177.216 177.300 -0.999 0.000 1.240 105 P CA -0.329 62.083 63.100 -1.148 0.000 0.798 105 P CB 0.438 30.818 31.700 -2.201 0.000 0.979 106 Y N 0.959 120.904 120.300 -0.591 0.000 2.333 106 Y HA -0.088 4.462 4.550 0.001 0.000 0.290 106 Y C 1.781 177.492 175.900 -0.315 0.000 1.144 106 Y CA 0.501 58.391 58.100 -0.350 0.000 1.228 106 Y CB -1.231 37.140 38.460 -0.148 0.000 0.985 106 Y HN 0.414 nan 8.280 nan 0.000 0.542 107 W N 3.790 124.625 121.300 -0.775 0.000 3.405 107 W HA 0.216 4.876 4.660 0.001 0.000 0.300 107 W C 1.310 177.563 176.519 -0.444 0.000 1.286 107 W CA 0.219 57.246 57.345 -0.530 0.000 1.762 107 W CB -0.557 28.553 29.460 -0.583 0.000 1.087 107 W HN 0.314 nan 8.180 nan 0.000 0.703 108 K N 0.957 120.806 120.400 -0.919 0.000 2.113 108 K HA -0.228 4.092 4.320 0.001 0.000 0.208 108 K C 0.985 177.267 176.600 -0.531 0.000 1.047 108 K CA 2.016 57.608 56.287 -1.158 0.000 0.928 108 K CB -0.462 31.022 32.500 -1.692 0.000 0.716 108 K HN -0.120 nan 8.250 nan 0.000 0.446 109 D N 0.225 120.434 120.400 -0.317 0.000 2.354 109 D HA 0.096 4.736 4.640 0.001 0.000 0.209 109 D C 1.842 178.083 176.300 -0.098 0.000 1.015 109 D CA 0.562 54.471 54.000 -0.152 0.000 0.867 109 D CB 0.133 40.865 40.800 -0.113 0.000 0.933 109 D HN 0.326 nan 8.370 nan 0.000 0.520 110 M N 0.479 120.020 119.600 -0.098 0.000 2.156 110 M HA -0.045 4.435 4.480 0.001 0.000 0.264 110 M C 1.259 177.249 176.300 -0.516 0.000 1.067 110 M CA 0.615 55.812 55.300 -0.172 0.000 1.131 110 M CB -0.051 32.525 32.600 -0.039 0.000 1.368 110 M HN -0.166 nan 8.290 nan 0.000 0.416 111 V N -0.430 119.241 119.914 -0.404 0.000 3.385 111 V HA 0.243 4.364 4.120 0.001 0.000 0.301 111 V C 0.069 176.088 176.094 -0.124 0.000 1.082 111 V CA -1.113 60.893 62.300 -0.489 0.000 1.085 111 V CB 0.370 32.184 31.823 -0.014 0.000 1.152 111 V HN 0.042 nan 8.190 nan 0.000 0.465 112 L N 2.387 123.625 121.223 0.025 0.000 2.275 112 L HA 0.705 5.046 4.340 0.001 0.000 0.288 112 L C 1.122 178.076 176.870 0.140 0.000 1.046 112 L CA 1.068 55.979 54.840 0.119 0.000 0.805 112 L CB 0.020 42.179 42.059 0.167 0.000 1.193 112 L HN 1.244 nan 8.230 nan 0.000 0.426 113 G N 3.237 112.123 108.800 0.143 0.000 2.295 113 G HA2 -0.332 3.628 3.960 0.001 0.000 0.287 113 G HA3 -0.332 3.628 3.960 0.001 0.000 0.287 113 G C 0.069 175.092 174.900 0.205 0.000 1.055 113 G CA 0.159 45.358 45.100 0.165 0.000 0.922 113 G HN 0.501 nan 8.290 nan 0.000 0.503 114 F N 1.383 121.367 119.950 0.057 0.000 2.471 114 F HA 0.643 5.171 4.527 0.001 0.000 0.353 114 F C 0.952 176.780 175.800 0.047 0.000 1.113 114 F CA 0.128 58.151 58.000 0.038 0.000 1.262 114 F CB 0.575 39.531 39.000 -0.073 0.000 1.146 114 F HN 0.634 nan 8.300 nan 0.000 0.578 115 R N 3.062 123.111 120.500 -0.752 0.000 2.709 115 R HA 0.441 4.781 4.340 0.001 0.000 0.270 115 R C -1.844 174.149 176.300 -0.512 0.000 1.038 115 R CA -1.422 54.413 56.100 -0.440 0.000 0.872 115 R CB 0.709 30.943 30.300 -0.110 0.000 1.259 115 R HN 0.365 nan 8.270 nan 0.000 0.473 116 K N 1.244 121.499 120.400 -0.242 0.000 2.202 116 K HA 0.353 4.673 4.320 0.001 0.000 0.264 116 K C -0.248 176.308 176.600 -0.074 0.000 1.010 116 K CA -0.370 55.842 56.287 -0.125 0.000 0.940 116 K CB 0.536 32.987 32.500 -0.081 0.000 0.983 116 K HN 0.413 nan 8.250 nan 0.000 0.475 117 L N 1.999 123.191 121.223 -0.052 0.000 2.397 117 L HA 0.187 4.527 4.340 0.001 0.000 0.271 117 L C 0.681 177.550 176.870 -0.001 0.000 1.148 117 L CA -0.472 54.387 54.840 0.032 0.000 0.825 117 L CB 0.614 42.744 42.059 0.118 0.000 1.117 117 L HN 0.764 nan 8.230 nan 0.000 0.456 118 T N -0.877 113.690 114.554 0.023 0.000 2.904 118 T HA 0.219 4.569 4.350 0.001 0.000 0.290 118 T C -1.529 173.191 174.700 0.034 0.000 1.018 118 T CA -1.717 60.392 62.100 0.016 0.000 1.075 118 T CB 1.262 70.132 68.868 0.003 0.000 0.986 118 T HN 0.460 nan 8.240 nan 0.000 0.523 119 P HA -0.186 nan 4.420 nan 0.000 0.217 119 P C 1.449 178.765 177.300 0.027 0.000 1.148 119 P CA 1.021 64.145 63.100 0.041 0.000 0.828 119 P CB 0.131 31.853 31.700 0.037 0.000 0.783 120 R N 0.604 121.110 120.500 0.011 0.000 2.127 120 R HA -0.136 4.204 4.340 0.001 0.000 0.238 120 R C 2.170 178.458 176.300 -0.021 0.000 1.134 120 R CA 1.519 57.613 56.100 -0.010 0.000 0.975 120 R CB -0.225 30.066 30.300 -0.015 0.000 0.865 120 R HN 0.228 nan 8.270 nan 0.000 0.447 121 E N -0.080 120.128 120.200 0.012 0.000 2.230 121 E HA -0.088 4.263 4.350 0.001 0.000 0.192 121 E C 1.894 178.524 176.600 0.051 0.000 0.987 121 E CA 0.605 57.023 56.400 0.030 0.000 0.841 121 E CB 0.118 29.899 29.700 0.135 0.000 0.783 121 E HN 0.349 nan 8.360 nan 0.000 0.481 122 L N 1.232 122.518 121.223 0.105 0.000 2.291 122 L HA -0.129 4.211 4.340 0.001 0.000 0.214 122 L C 1.555 178.468 176.870 0.073 0.000 1.120 122 L CA 0.539 55.490 54.840 0.186 0.000 0.799 122 L CB -0.158 41.996 42.059 0.158 0.000 0.925 122 L HN 0.018 nan 8.230 nan 0.000 0.446 123 D N 0.044 120.431 120.400 -0.022 0.000 2.311 123 D HA -0.172 4.468 4.640 0.001 0.000 0.212 123 D C 2.198 178.388 176.300 -0.184 0.000 0.972 123 D CA 1.182 55.140 54.000 -0.070 0.000 0.887 123 D CB 0.016 40.776 40.800 -0.066 0.000 0.915 123 D HN 0.388 nan 8.370 nan 0.000 0.497 124 M N -0.833 118.534 119.600 -0.389 0.000 2.349 124 M HA -0.019 4.461 4.480 0.001 0.000 0.266 124 M C -0.006 175.798 176.300 -0.827 0.000 1.076 124 M CA 0.811 55.658 55.300 -0.755 0.000 1.126 124 M CB 0.165 32.000 32.600 -1.274 0.000 1.392 124 M HN -0.126 nan 8.290 nan 0.000 0.440 125 F N 0.126 120.051 119.950 -0.041 0.000 2.564 125 F HA 0.339 4.866 4.527 0.001 0.000 0.361 125 F C -1.722 174.117 175.800 0.065 0.000 1.161 125 F CA -2.335 55.681 58.000 0.028 0.000 1.198 125 F CB -0.160 38.868 39.000 0.046 0.000 1.424 125 F HN -0.131 nan 8.300 nan 0.000 0.517 126 P HA -0.191 nan 4.420 nan 0.000 0.218 126 P C 0.699 178.010 177.300 0.018 0.000 1.148 126 P CA 1.471 64.604 63.100 0.057 0.000 0.822 126 P CB 0.453 32.159 31.700 0.009 0.000 0.784 127 D N -1.346 119.040 120.400 -0.023 0.000 2.309 127 D HA -0.085 4.555 4.640 0.001 0.000 0.212 127 D C 0.305 176.231 176.300 -0.624 0.000 0.968 127 D CA 1.072 54.883 54.000 -0.315 0.000 0.882 127 D CB -0.357 40.186 40.800 -0.429 0.000 0.918 127 D HN 0.340 nan 8.370 nan 0.000 0.503 128 Y N -0.778 119.574 120.300 0.087 0.000 2.446 128 Y HA 0.318 4.868 4.550 0.001 0.000 0.345 128 Y C 1.282 177.255 175.900 0.123 0.000 0.984 128 Y CA -1.006 57.150 58.100 0.093 0.000 1.058 128 Y CB 1.577 40.070 38.460 0.055 0.000 1.220 128 Y HN -0.259 nan 8.280 nan 0.000 0.455 129 R N 0.627 121.287 120.500 0.267 0.000 2.509 129 R HA 0.327 4.667 4.340 0.001 0.000 0.300 129 R C -1.280 175.212 176.300 0.319 0.000 0.985 129 R CA -0.148 56.090 56.100 0.231 0.000 1.092 129 R CB 0.463 30.860 30.300 0.162 0.000 1.237 129 R HN 0.648 nan 8.270 nan 0.000 0.546 130 Y N -0.593 119.825 120.300 0.195 0.000 2.592 130 Y HA 0.572 5.123 4.550 0.001 0.000 0.334 130 Y C -0.781 175.228 175.900 0.182 0.000 1.136 130 Y CA -0.245 57.959 58.100 0.174 0.000 1.042 130 Y CB 2.311 40.861 38.460 0.149 0.000 1.325 130 Y HN 0.188 nan 8.280 nan 0.000 0.457 131 G N 1.571 110.217 108.800 -0.257 0.000 2.441 131 G HA2 0.447 4.407 3.960 0.001 0.000 0.294 131 G HA3 0.447 4.407 3.960 0.001 0.000 0.294 131 G C -2.515 172.335 174.900 -0.084 0.000 1.393 131 G CA -0.879 44.153 45.100 -0.113 0.000 0.796 131 G HN 0.480 nan 8.290 nan 0.000 0.494 132 W N -0.889 120.475 121.300 0.106 0.000 2.962 132 W HA 0.762 5.423 4.660 0.001 0.000 0.341 132 W C -1.422 175.101 176.519 0.007 0.000 1.155 132 W CA -1.705 55.603 57.345 -0.061 0.000 1.165 132 W CB 1.764 31.239 29.460 0.026 0.000 1.435 132 W HN 0.518 nan 8.180 nan 0.000 0.546 133 F N 3.348 123.269 119.950 -0.049 0.000 2.565 133 F HA 0.563 5.090 4.527 0.001 0.000 0.313 133 F C -0.372 175.356 175.800 -0.121 0.000 1.091 133 F CA -0.402 57.490 58.000 -0.180 0.000 0.915 133 F CB 1.373 40.217 39.000 -0.260 0.000 1.208 133 F HN 0.439 nan 8.300 nan 0.000 0.453 134 N N 1.875 120.084 118.700 -0.818 0.000 3.227 134 N HA 0.311 5.051 4.740 0.001 0.000 0.241 134 N C -2.069 173.199 175.510 -0.403 0.000 1.480 134 N CA -0.845 52.040 53.050 -0.276 0.000 0.886 134 N CB 2.138 40.769 38.487 0.240 0.000 1.406 134 N HN 0.435 nan 8.380 nan 0.000 0.514 135 T N 0.320 114.850 114.554 -0.041 0.000 2.807 135 T HA 0.611 4.961 4.350 0.001 0.000 0.279 135 T C -0.570 174.233 174.700 0.172 0.000 0.993 135 T CA -0.339 61.787 62.100 0.043 0.000 0.970 135 T CB 1.532 70.450 68.868 0.082 0.000 0.950 135 T HN 0.601 nan 8.240 nan 0.000 0.441 136 S N 1.950 117.790 115.700 0.234 0.000 2.998 136 S HA 0.866 5.336 4.470 0.001 0.000 0.323 136 S C -1.710 173.018 174.600 0.213 0.000 1.141 136 S CA -0.723 57.646 58.200 0.281 0.000 0.873 136 S CB 0.588 63.916 63.200 0.212 0.000 1.315 136 S HN 0.556 nan 8.310 nan 0.000 0.637 137 L N 1.463 122.798 121.223 0.187 0.000 2.333 137 L HA 0.677 5.017 4.340 0.001 0.000 0.263 137 L C -1.042 175.848 176.870 0.033 0.000 1.014 137 L CA -1.006 53.858 54.840 0.039 0.000 0.820 137 L CB 1.590 43.585 42.059 -0.107 0.000 1.352 137 L HN 0.463 nan 8.230 nan 0.000 0.421 138 I N 2.574 123.124 120.570 -0.032 0.000 2.412 138 I HA 0.374 4.544 4.170 0.001 0.000 0.296 138 I C -0.457 175.599 176.117 -0.103 0.000 0.987 138 I CA -0.253 61.013 61.300 -0.056 0.000 1.180 138 I CB 1.869 39.836 38.000 -0.056 0.000 1.340 138 I HN 0.481 nan 8.210 nan 0.000 0.455 139 L N 5.753 126.913 121.223 -0.106 0.000 2.480 139 L HA 0.290 4.630 4.340 0.001 0.000 0.253 139 L C 0.178 176.972 176.870 -0.128 0.000 1.324 139 L CA -0.421 54.308 54.840 -0.185 0.000 0.916 139 L CB 0.776 42.708 42.059 -0.212 0.000 1.160 139 L HN 0.641 nan 8.230 nan 0.000 0.503 140 E N 1.149 121.289 120.200 -0.100 0.000 2.562 140 E HA -0.033 4.317 4.350 0.001 0.000 0.241 140 E C 1.453 178.045 176.600 -0.012 0.000 1.136 140 E CA 0.675 57.040 56.400 -0.059 0.000 0.952 140 E CB 0.895 30.562 29.700 -0.056 0.000 0.975 140 E HN 0.698 nan 8.360 nan 0.000 0.494 141 G N 4.622 113.414 108.800 -0.012 0.000 2.547 141 G HA2 -0.393 3.567 3.960 0.001 0.000 0.221 141 G HA3 -0.393 3.567 3.960 0.001 0.000 0.221 141 G C 1.536 176.454 174.900 0.030 0.000 1.140 141 G CA 1.216 46.335 45.100 0.030 0.000 0.760 141 G HN 0.504 nan 8.290 nan 0.000 0.583 142 R N 0.732 121.218 120.500 -0.023 0.000 2.070 142 R HA -0.005 4.335 4.340 0.001 0.000 0.233 142 R C 2.369 178.663 176.300 -0.009 0.000 1.137 142 R CA 1.916 57.988 56.100 -0.046 0.000 0.945 142 R CB -0.675 29.567 30.300 -0.095 0.000 0.845 142 R HN 0.259 nan 8.270 nan 0.000 0.430 143 K N -0.710 119.696 120.400 0.011 0.000 2.097 143 K HA -0.129 4.191 4.320 0.001 0.000 0.205 143 K C 1.933 178.611 176.600 0.129 0.000 1.050 143 K CA 1.361 57.672 56.287 0.040 0.000 0.938 143 K CB -0.747 31.755 32.500 0.004 0.000 0.718 143 K HN 0.303 nan 8.250 nan 0.000 0.442 144 Y N 0.100 120.380 120.300 -0.033 0.000 2.293 144 Y HA -0.073 4.477 4.550 0.001 0.000 0.291 144 Y C 1.464 177.416 175.900 0.086 0.000 1.137 144 Y CA 1.019 59.116 58.100 -0.005 0.000 1.202 144 Y CB -0.165 38.248 38.460 -0.080 0.000 0.990 144 Y HN -0.008 nan 8.280 nan 0.000 0.537 145 L N 0.157 121.381 121.223 0.001 0.000 2.072 145 L HA -0.177 4.163 4.340 0.001 0.000 0.205 145 L C 2.391 179.224 176.870 -0.061 0.000 1.079 145 L CA 1.676 56.466 54.840 -0.084 0.000 0.752 145 L CB -1.047 40.984 42.059 -0.047 0.000 0.906 145 L HN 0.215 nan 8.230 nan 0.000 0.436 146 Q N -1.625 118.166 119.800 -0.016 0.000 2.170 146 Q HA -0.267 4.074 4.340 0.001 0.000 0.203 146 Q C 2.049 178.062 176.000 0.021 0.000 0.976 146 Q CA 1.687 57.473 55.803 -0.029 0.000 0.858 146 Q CB -0.404 28.330 28.738 -0.006 0.000 0.907 146 Q HN 0.657 nan 8.270 nan 0.000 0.433 147 W N 1.324 122.563 121.300 -0.101 0.000 2.408 147 W HA -0.120 4.541 4.660 0.001 0.000 0.311 147 W C 1.466 177.919 176.519 -0.110 0.000 1.190 147 W CA 0.910 58.205 57.345 -0.083 0.000 1.321 147 W CB -0.266 29.175 29.460 -0.032 0.000 1.143 147 W HN 0.121 nan 8.180 nan 0.000 0.501 148 L N 0.797 122.002 121.223 -0.030 0.000 2.079 148 L HA -0.247 4.094 4.340 0.001 0.000 0.210 148 L C 2.504 179.318 176.870 -0.093 0.000 1.081 148 L CA 1.975 56.742 54.840 -0.121 0.000 0.752 148 L CB -1.239 40.717 42.059 -0.173 0.000 0.896 148 L HN -0.097 nan 8.230 nan 0.000 0.433 149 T N -1.178 113.317 114.554 -0.099 0.000 2.746 149 T HA -0.236 4.115 4.350 0.001 0.000 0.267 149 T C 1.789 176.446 174.700 -0.070 0.000 1.039 149 T CA 1.419 63.455 62.100 -0.106 0.000 1.142 149 T CB -0.099 68.547 68.868 -0.371 0.000 0.866 149 T HN 0.364 nan 8.240 nan 0.000 0.444 150 E N 0.319 120.409 120.200 -0.183 0.000 2.106 150 E HA -0.127 4.223 4.350 0.001 0.000 0.192 150 E C 2.427 178.853 176.600 -0.291 0.000 0.984 150 E CA 0.748 57.011 56.400 -0.230 0.000 0.806 150 E CB 0.097 29.626 29.700 -0.286 0.000 0.750 150 E HN 0.131 nan 8.360 nan 0.000 0.458 151 R N 0.210 120.474 120.500 -0.395 0.000 2.062 151 R HA 0.009 4.349 4.340 0.001 0.000 0.229 151 R C 2.347 178.509 176.300 -0.229 0.000 1.128 151 R CA 0.984 56.855 56.100 -0.383 0.000 0.960 151 R CB -0.366 29.669 30.300 -0.440 0.000 0.855 151 R HN 0.188 nan 8.270 nan 0.000 0.432 152 L N -0.421 120.721 121.223 -0.134 0.000 2.083 152 L HA -0.192 4.148 4.340 0.001 0.000 0.209 152 L C 2.106 178.868 176.870 -0.180 0.000 1.083 152 L CA 1.711 56.466 54.840 -0.142 0.000 0.752 152 L CB -0.586 41.469 42.059 -0.007 0.000 0.899 152 L HN 0.299 nan 8.230 nan 0.000 0.433 153 T N -0.302 114.225 114.554 -0.044 0.000 2.720 153 T HA -0.223 4.127 4.350 0.001 0.000 0.268 153 T C 1.621 176.247 174.700 -0.124 0.000 1.037 153 T CA 1.795 63.866 62.100 -0.048 0.000 1.144 153 T CB -0.252 68.648 68.868 0.053 0.000 0.864 153 T HN 0.596 nan 8.240 nan 0.000 0.444 154 E N 0.616 120.729 120.200 -0.145 0.000 2.347 154 E HA -0.069 4.281 4.350 0.001 0.000 0.196 154 E C 1.807 178.303 176.600 -0.173 0.000 1.008 154 E CA 0.421 56.735 56.400 -0.144 0.000 0.852 154 E CB -0.045 29.566 29.700 -0.149 0.000 0.783 154 E HN 0.175 nan 8.360 nan 0.000 0.505 155 R N 0.310 120.652 120.500 -0.263 0.000 2.323 155 R HA 0.080 4.421 4.340 0.001 0.000 0.198 155 R C 1.346 177.449 176.300 -0.327 0.000 0.988 155 R CA 0.752 56.593 56.100 -0.431 0.000 1.041 155 R CB -0.041 29.800 30.300 -0.765 0.000 0.926 155 R HN 0.505 nan 8.270 nan 0.000 0.476 156 G N -0.013 108.673 108.800 -0.189 0.000 2.175 156 G HA2 -0.266 3.694 3.960 0.001 0.000 0.244 156 G HA3 -0.266 3.694 3.960 0.001 0.000 0.244 156 G C 0.219 175.039 174.900 -0.133 0.000 0.982 156 G CA 0.174 45.215 45.100 -0.099 0.000 0.641 156 G HN 0.165 nan 8.290 nan 0.000 0.527 157 V N 2.103 121.872 119.914 -0.240 0.000 2.637 157 V HA 0.416 4.537 4.120 0.001 0.000 0.296 157 V C 0.418 176.224 176.094 -0.481 0.000 1.046 157 V CA -0.069 62.034 62.300 -0.328 0.000 1.066 157 V CB 1.411 32.977 31.823 -0.428 0.000 0.968 157 V HN 0.245 nan 8.190 nan 0.000 0.483 158 K N 4.320 124.457 120.400 -0.438 0.000 2.182 158 K HA 0.567 4.888 4.320 0.001 0.000 0.262 158 K C -0.958 175.215 176.600 -0.712 0.000 0.957 158 K CA -0.289 55.686 56.287 -0.519 0.000 0.842 158 K CB 1.616 33.947 32.500 -0.282 0.000 1.099 158 K HN 0.410 nan 8.250 nan 0.000 0.438 159 F N 1.812 121.480 119.950 -0.471 0.000 2.443 159 F HA 0.482 5.009 4.527 0.001 0.000 0.335 159 F C -0.125 175.376 175.800 -0.498 0.000 1.104 159 F CA -0.778 57.055 58.000 -0.277 0.000 1.013 159 F CB 1.036 39.850 39.000 -0.310 0.000 1.136 159 F HN 0.296 nan 8.300 nan 0.000 0.470 160 F N 3.646 123.910 119.950 0.524 0.000 2.562 160 F HA 0.288 4.815 4.527 0.001 0.000 0.319 160 F C -0.590 175.442 175.800 0.385 0.000 1.154 160 F CA -0.925 57.288 58.000 0.356 0.000 0.931 160 F CB 1.526 40.684 39.000 0.263 0.000 1.198 160 F HN 0.194 nan 8.300 nan 0.000 0.444 161 L N 5.908 127.415 121.223 0.472 0.000 2.485 161 L HA 0.417 4.757 4.340 0.001 0.000 0.279 161 L C -0.673 176.271 176.870 0.122 0.000 1.124 161 L CA 0.574 55.636 54.840 0.369 0.000 0.888 161 L CB -0.321 41.911 42.059 0.287 0.000 1.217 161 L HN 0.674 nan 8.230 nan 0.000 0.464 162 R N 4.150 124.656 120.500 0.011 0.000 2.522 162 R HA 0.173 4.514 4.340 0.001 0.000 0.273 162 R C -1.072 175.150 176.300 -0.130 0.000 1.133 162 R CA -0.654 55.370 56.100 -0.127 0.000 0.969 162 R CB 1.554 31.641 30.300 -0.355 0.000 1.235 162 R HN 0.580 nan 8.270 nan 0.000 0.433 163 K N 3.376 123.700 120.400 -0.127 0.000 2.250 163 K HA 0.239 4.560 4.320 0.001 0.000 0.285 163 K C -0.415 176.119 176.600 -0.111 0.000 1.097 163 K CA -0.361 55.852 56.287 -0.123 0.000 0.913 163 K CB 0.683 33.105 32.500 -0.129 0.000 1.179 163 K HN 0.270 nan 8.250 nan 0.000 0.462 164 V N 5.158 125.023 119.914 -0.081 0.000 2.485 164 V HA -0.031 4.089 4.120 0.001 0.000 0.287 164 V C 1.079 177.112 176.094 -0.102 0.000 1.022 164 V CA 0.185 62.448 62.300 -0.061 0.000 1.067 164 V CB 0.940 32.771 31.823 0.014 0.000 0.967 164 V HN 0.852 nan 8.190 nan 0.000 0.479 165 E N 2.640 122.778 120.200 -0.103 0.000 2.318 165 E HA 0.070 4.421 4.350 0.001 0.000 0.193 165 E C 0.735 177.252 176.600 -0.138 0.000 0.998 165 E CA 0.678 57.011 56.400 -0.112 0.000 0.859 165 E CB 0.572 30.217 29.700 -0.092 0.000 0.812 165 E HN 0.853 nan 8.360 nan 0.000 0.492 166 S N -1.774 113.836 115.700 -0.151 0.000 2.578 166 S HA 0.311 4.781 4.470 0.001 0.000 0.272 166 S C 0.198 174.713 174.600 -0.142 0.000 1.145 166 S CA -0.774 57.313 58.200 -0.189 0.000 0.835 166 S CB -0.201 62.928 63.200 -0.119 0.000 1.104 166 S HN -0.031 nan 8.310 nan 0.000 0.458 167 F N 1.040 120.987 119.950 -0.005 0.000 2.234 167 F HA -0.018 4.509 4.527 0.001 0.000 0.299 167 F C 2.776 178.459 175.800 -0.195 0.000 1.087 167 F CA 1.160 59.162 58.000 0.004 0.000 1.340 167 F CB -0.032 39.052 39.000 0.140 0.000 1.031 167 F HN 0.691 nan 8.300 nan 0.000 0.500 168 E N 1.193 121.245 120.200 -0.247 0.000 2.026 168 E HA -0.299 4.052 4.350 0.001 0.000 0.206 168 E C 2.127 178.518 176.600 -0.348 0.000 1.028 168 E CA 2.238 58.232 56.400 -0.678 0.000 0.845 168 E CB -0.459 28.965 29.700 -0.460 0.000 0.772 168 E HN 0.634 nan 8.360 nan 0.000 0.462 169 E N 0.127 120.221 120.200 -0.176 0.000 2.171 169 E HA -0.179 4.172 4.350 0.001 0.000 0.197 169 E C 2.171 178.755 176.600 -0.026 0.000 0.997 169 E CA 1.810 58.155 56.400 -0.090 0.000 0.810 169 E CB -0.394 29.267 29.700 -0.066 0.000 0.738 169 E HN 0.097 nan 8.360 nan 0.000 0.467 170 V N 1.669 121.599 119.914 0.025 0.000 2.323 170 V HA -0.218 3.902 4.120 0.001 0.000 0.244 170 V C 2.648 178.782 176.094 0.066 0.000 1.041 170 V CA 1.709 64.073 62.300 0.107 0.000 1.025 170 V CB -0.905 31.028 31.823 0.184 0.000 0.656 170 V HN 0.494 nan 8.190 nan 0.000 0.451 171 A N 1.829 124.673 122.820 0.041 0.000 1.851 171 A HA -0.265 4.055 4.320 0.001 0.000 0.216 171 A C 2.378 179.991 177.584 0.048 0.000 1.195 171 A CA 2.329 54.411 52.037 0.075 0.000 0.622 171 A CB -0.651 18.443 19.000 0.157 0.000 0.831 171 A HN 0.677 nan 8.150 nan 0.000 0.444 172 R N -0.403 120.088 120.500 -0.014 0.000 2.237 172 R HA 0.022 4.362 4.340 0.001 0.000 0.219 172 R C 1.798 178.101 176.300 0.005 0.000 1.080 172 R CA 1.349 57.449 56.100 -0.001 0.000 0.995 172 R CB -0.821 29.457 30.300 -0.037 0.000 0.875 172 R HN 0.346 nan 8.270 nan 0.000 0.462 173 G N -0.182 108.624 108.800 0.010 0.000 2.534 173 G HA2 0.130 4.091 3.960 0.001 0.000 0.217 173 G HA3 0.130 4.091 3.960 0.001 0.000 0.217 173 G C 1.011 175.923 174.900 0.021 0.000 1.128 173 G CA 0.503 45.614 45.100 0.018 0.000 0.784 173 G HN 0.606 nan 8.290 nan 0.000 0.542 174 G N -1.713 107.103 108.800 0.027 0.000 2.273 174 G HA2 0.214 4.174 3.960 0.001 0.000 0.162 174 G HA3 0.214 4.174 3.960 0.001 0.000 0.162 174 G C 0.423 175.339 174.900 0.026 0.000 1.006 174 G CA 0.044 45.159 45.100 0.024 0.000 0.704 174 G HN 1.155 nan 8.290 nan 0.000 0.487 175 A N 0.729 123.568 122.820 0.032 0.000 2.515 175 A HA 0.504 4.824 4.320 0.001 0.000 0.263 175 A C 1.134 178.741 177.584 0.038 0.000 1.096 175 A CA 1.083 53.137 52.037 0.028 0.000 0.769 175 A CB 0.202 19.223 19.000 0.034 0.000 1.040 175 A HN 0.160 nan 8.150 nan 0.000 0.505 176 D N 1.178 121.596 120.400 0.031 0.000 2.162 176 D HA 0.096 4.736 4.640 0.001 0.000 0.205 176 D C 0.246 176.559 176.300 0.021 0.000 0.964 176 D CA 1.399 55.411 54.000 0.021 0.000 0.847 176 D CB 0.161 40.968 40.800 0.012 0.000 0.988 176 D HN 0.288 nan 8.370 nan 0.000 0.480 177 V N 1.018 120.963 119.914 0.051 0.000 2.760 177 V HA 0.403 4.523 4.120 0.001 0.000 0.309 177 V C -0.478 175.646 176.094 0.049 0.000 1.077 177 V CA -0.761 61.579 62.300 0.067 0.000 0.910 177 V CB 2.797 34.739 31.823 0.198 0.000 1.008 177 V HN -0.106 nan 8.190 nan 0.000 0.424 178 I N 5.046 125.621 120.570 0.008 0.000 2.436 178 I HA 0.472 4.642 4.170 0.001 0.000 0.289 178 I C -0.985 175.115 176.117 -0.028 0.000 1.010 178 I CA -0.596 60.704 61.300 -0.001 0.000 1.098 178 I CB 1.924 39.933 38.000 0.014 0.000 1.266 178 I HN 0.332 nan 8.210 nan 0.000 0.434 179 I N 5.540 126.115 120.570 0.009 0.000 2.312 179 I HA 0.189 4.359 4.170 0.001 0.000 0.290 179 I C 0.154 176.336 176.117 0.108 0.000 1.008 179 I CA -0.200 61.110 61.300 0.017 0.000 1.226 179 I CB 0.975 38.975 38.000 0.000 0.000 1.371 179 I HN 0.646 nan 8.210 nan 0.000 0.468 180 N N 6.661 125.452 118.700 0.152 0.000 2.645 180 N HA 0.167 4.907 4.740 0.001 0.000 0.233 180 N C -0.785 174.961 175.510 0.394 0.000 1.058 180 N CA -0.298 52.968 53.050 0.360 0.000 0.942 180 N CB 0.641 39.492 38.487 0.606 0.000 1.210 180 N HN 0.580 nan 8.380 nan 0.000 0.512 181 C N 2.689 122.171 119.300 0.303 0.000 2.792 181 C HA 0.180 4.641 4.460 0.001 0.000 0.306 181 C C 1.722 176.882 174.990 0.283 0.000 1.462 181 C CA -0.636 58.562 59.018 0.300 0.000 1.640 181 C CB -1.433 26.432 27.740 0.207 0.000 2.434 181 C HN 0.693 nan 8.230 nan 0.000 0.538 182 T N -2.058 112.673 114.554 0.295 0.000 3.144 182 T HA 0.411 4.761 4.350 0.001 0.000 0.249 182 T C 1.330 176.224 174.700 0.324 0.000 1.089 182 T CA 0.693 62.944 62.100 0.252 0.000 0.989 182 T CB 0.129 69.100 68.868 0.172 0.000 0.992 182 T HN 0.975 nan 8.240 nan 0.000 0.540 183 G N 1.401 110.382 108.800 0.302 0.000 2.582 183 G HA2 -0.341 3.619 3.960 0.001 0.000 0.288 183 G HA3 -0.341 3.619 3.960 0.001 0.000 0.288 183 G C 0.876 175.787 174.900 0.020 0.000 1.247 183 G CA 0.109 45.353 45.100 0.241 0.000 0.972 183 G HN 0.665 nan 8.290 nan 0.000 0.557 184 V N 0.716 120.494 119.914 -0.227 0.000 3.026 184 V HA -0.021 4.100 4.120 0.001 0.000 0.265 184 V C 1.839 177.733 176.094 -0.333 0.000 1.121 184 V CA 2.518 64.554 62.300 -0.439 0.000 1.142 184 V CB -0.468 30.884 31.823 -0.785 0.000 0.730 184 V HN 0.564 nan 8.190 nan 0.000 0.503 185 W N -1.191 120.172 121.300 0.106 0.000 3.316 185 W HA 0.375 5.035 4.660 0.001 0.000 0.327 185 W C 2.062 178.538 176.519 -0.071 0.000 1.232 185 W CA 0.274 57.661 57.345 0.071 0.000 1.805 185 W CB -0.528 28.963 29.460 0.052 0.000 1.090 185 W HN 0.394 nan 8.180 nan 0.000 0.654 186 A N 1.071 123.865 122.820 -0.044 0.000 1.940 186 A HA -0.079 4.241 4.320 0.001 0.000 0.219 186 A C 2.367 179.851 177.584 -0.167 0.000 1.176 186 A CA 2.054 53.943 52.037 -0.245 0.000 0.631 186 A CB -1.209 17.238 19.000 -0.922 0.000 0.814 186 A HN 0.268 nan 8.150 nan 0.000 0.446 187 G N -0.389 108.344 108.800 -0.112 0.000 2.517 187 G HA2 -0.182 3.778 3.960 0.001 0.000 0.222 187 G HA3 -0.182 3.778 3.960 0.001 0.000 0.222 187 G C 1.441 176.318 174.900 -0.039 0.000 1.109 187 G CA 1.346 46.419 45.100 -0.044 0.000 0.746 187 G HN 0.355 nan 8.290 nan 0.000 0.576 188 V N 0.992 120.879 119.914 -0.045 0.000 2.237 188 V HA -0.147 3.974 4.120 0.001 0.000 0.245 188 V C 2.888 178.918 176.094 -0.107 0.000 1.046 188 V CA 1.645 63.906 62.300 -0.065 0.000 1.007 188 V CB -0.566 31.224 31.823 -0.054 0.000 0.638 188 V HN 0.372 nan 8.190 nan 0.000 0.445 189 L N -0.859 120.256 121.223 -0.180 0.000 2.131 189 L HA -0.091 4.249 4.340 0.001 0.000 0.210 189 L C 1.305 178.058 176.870 -0.194 0.000 1.092 189 L CA 1.368 55.983 54.840 -0.376 0.000 0.759 189 L CB -0.189 41.408 42.059 -0.770 0.000 0.903 189 L HN 0.475 nan 8.230 nan 0.000 0.435 190 Q N -0.468 119.318 119.800 -0.023 0.000 2.418 190 Q HA 0.281 4.621 4.340 0.001 0.000 0.240 190 Q C -2.633 173.408 176.000 0.068 0.000 0.859 190 Q CA -1.562 54.311 55.803 0.118 0.000 0.916 190 Q CB 2.080 31.022 28.738 0.341 0.000 1.448 190 Q HN -0.184 nan 8.270 nan 0.000 0.439 191 P HA -0.002 nan 4.420 nan 0.000 0.260 191 P C -1.169 176.166 177.300 0.058 0.000 1.172 191 P CA 0.732 63.857 63.100 0.042 0.000 0.760 191 P CB 0.380 32.104 31.700 0.040 0.000 0.773 192 D N 4.358 124.793 120.400 0.057 0.000 2.323 192 D HA 0.141 4.782 4.640 0.001 0.000 0.242 192 D C -1.727 174.621 176.300 0.079 0.000 1.347 192 D CA -1.859 52.190 54.000 0.082 0.000 0.988 192 D CB 0.882 41.761 40.800 0.131 0.000 1.314 192 D HN 0.093 nan 8.370 nan 0.000 0.564 193 P HA -0.104 nan 4.420 nan 0.000 0.221 193 P C 1.546 178.889 177.300 0.073 0.000 1.145 193 P CA 0.435 63.576 63.100 0.067 0.000 0.795 193 P CB 0.545 32.278 31.700 0.054 0.000 0.775 194 L N -1.592 119.679 121.223 0.080 0.000 2.275 194 L HA -0.036 4.304 4.340 0.001 0.000 0.215 194 L C 1.362 178.289 176.870 0.095 0.000 1.119 194 L CA 0.267 55.156 54.840 0.083 0.000 0.790 194 L CB -0.496 41.612 42.059 0.083 0.000 0.919 194 L HN 0.058 nan 8.230 nan 0.000 0.443 195 L N 0.861 122.149 121.223 0.109 0.000 2.260 195 L HA 0.272 4.612 4.340 0.001 0.000 0.289 195 L C -0.447 176.454 176.870 0.052 0.000 1.057 195 L CA 0.325 55.222 54.840 0.096 0.000 0.811 195 L CB 0.950 43.079 42.059 0.117 0.000 1.184 195 L HN 0.076 nan 8.230 nan 0.000 0.429 196 Q N 6.468 126.267 119.800 -0.001 0.000 2.423 196 Q HA 0.585 4.926 4.340 0.001 0.000 0.278 196 Q C -2.549 173.294 176.000 -0.262 0.000 1.097 196 Q CA -1.910 53.845 55.803 -0.080 0.000 0.809 196 Q CB 2.244 30.971 28.738 -0.018 0.000 1.391 196 Q HN 0.441 nan 8.270 nan 0.000 0.428 197 P HA 0.118 nan 4.420 nan 0.000 0.279 197 P C -0.639 176.499 177.300 -0.270 0.000 1.239 197 P CA -0.220 62.450 63.100 -0.717 0.000 0.789 197 P CB 0.916 31.620 31.700 -1.661 0.000 0.933 198 G N 3.161 111.882 108.800 -0.133 0.000 3.986 198 G HA2 0.195 4.155 3.960 0.001 0.000 0.343 198 G HA3 0.195 4.155 3.960 0.001 0.000 0.343 198 G C 0.165 174.964 174.900 -0.167 0.000 1.413 198 G CA -0.532 44.546 45.100 -0.037 0.000 1.143 198 G HN 0.468 nan 8.290 nan 0.000 0.488 199 R N 1.116 121.632 120.500 0.026 0.000 2.583 199 R HA 0.347 4.687 4.340 0.001 0.000 0.274 199 R C 0.181 176.417 176.300 -0.107 0.000 0.998 199 R CA 0.687 56.788 56.100 0.002 0.000 1.081 199 R CB 0.415 30.806 30.300 0.152 0.000 0.940 199 R HN 0.433 nan 8.270 nan 0.000 0.413 200 G N 2.692 111.380 108.800 -0.186 0.000 2.719 200 G HA2 0.260 4.220 3.960 0.001 0.000 0.298 200 G HA3 0.260 4.220 3.960 0.001 0.000 0.298 200 G C -1.826 173.006 174.900 -0.114 0.000 1.411 200 G CA -0.519 44.499 45.100 -0.136 0.000 0.991 200 G HN 0.568 nan 8.290 nan 0.000 0.509 201 Q N 0.336 120.098 119.800 -0.064 0.000 2.365 201 Q HA 0.739 5.080 4.340 0.001 0.000 0.269 201 Q C -0.617 175.365 176.000 -0.030 0.000 1.061 201 Q CA -0.893 54.888 55.803 -0.035 0.000 0.816 201 Q CB 2.326 31.054 28.738 -0.015 0.000 1.325 201 Q HN 0.721 nan 8.270 nan 0.000 0.446 202 I N -0.486 120.094 120.570 0.017 0.000 3.042 202 I HA 0.625 4.796 4.170 0.001 0.000 0.310 202 I C -1.103 175.039 176.117 0.043 0.000 1.117 202 I CA -1.285 60.034 61.300 0.031 0.000 1.003 202 I CB 2.279 40.337 38.000 0.096 0.000 1.228 202 I HN 0.511 nan 8.210 nan 0.000 0.443 203 I N 3.246 123.843 120.570 0.045 0.000 2.448 203 I HA 0.345 4.516 4.170 0.001 0.000 0.281 203 I C -0.535 175.637 176.117 0.093 0.000 1.027 203 I CA -0.752 60.577 61.300 0.048 0.000 1.111 203 I CB 1.443 39.492 38.000 0.082 0.000 1.236 203 I HN 0.441 nan 8.210 nan 0.000 0.452 204 K N 5.044 125.510 120.400 0.110 0.000 2.339 204 K HA 0.502 4.822 4.320 0.001 0.000 0.286 204 K C -0.687 175.968 176.600 0.092 0.000 1.050 204 K CA -0.177 56.187 56.287 0.128 0.000 0.956 204 K CB 2.178 34.813 32.500 0.224 0.000 0.990 204 K HN 0.338 nan 8.250 nan 0.000 0.475 205 V N 2.437 122.393 119.914 0.071 0.000 3.007 205 V HA 0.195 4.316 4.120 0.001 0.000 0.311 205 V C -1.292 174.800 176.094 -0.005 0.000 1.120 205 V CA -0.943 61.398 62.300 0.068 0.000 0.980 205 V CB 2.399 34.311 31.823 0.148 0.000 1.033 205 V HN 0.619 nan 8.190 nan 0.000 0.429 206 D N 4.759 125.159 120.400 -0.001 0.000 2.422 206 D HA 0.582 5.223 4.640 0.001 0.000 0.227 206 D C 0.074 176.263 176.300 -0.184 0.000 1.190 206 D CA 0.482 54.450 54.000 -0.053 0.000 0.905 206 D CB 1.331 42.138 40.800 0.012 0.000 1.034 206 D HN 0.760 nan 8.370 nan 0.000 0.507 207 A N 4.318 126.887 122.820 -0.418 0.000 3.453 207 A HA 0.286 4.607 4.320 0.001 0.000 0.262 207 A C -1.619 175.386 177.584 -0.964 0.000 1.026 207 A CA -0.762 50.597 52.037 -1.129 0.000 0.938 207 A CB 0.850 19.241 19.000 -1.016 0.000 1.246 207 A HN 0.191 nan 8.150 nan 0.000 0.546 208 P HA -0.189 nan 4.420 nan 0.000 0.222 208 P C 1.058 178.314 177.300 -0.073 0.000 1.142 208 P CA 1.259 64.253 63.100 -0.177 0.000 0.788 208 P CB -0.324 31.369 31.700 -0.012 0.000 0.767 209 W N -0.194 121.126 121.300 0.034 0.000 2.699 209 W HA 0.192 4.853 4.660 0.001 0.000 0.249 209 W C 0.390 176.933 176.519 0.039 0.000 1.280 209 W CA -0.350 57.014 57.345 0.032 0.000 1.345 209 W CB -1.471 28.005 29.460 0.026 0.000 1.128 209 W HN -0.267 nan 8.180 nan 0.000 0.642 210 L N 3.098 124.181 121.223 -0.233 0.000 2.261 210 L HA 0.238 4.579 4.340 0.001 0.000 0.289 210 L C 1.182 178.043 176.870 -0.016 0.000 1.059 210 L CA -0.423 54.360 54.840 -0.095 0.000 0.816 210 L CB 0.898 42.822 42.059 -0.225 0.000 1.191 210 L HN -0.095 nan 8.230 nan 0.000 0.431 211 K N 0.982 121.419 120.400 0.063 0.000 2.244 211 K HA 0.184 4.505 4.320 0.001 0.000 0.200 211 K C 0.296 176.945 176.600 0.081 0.000 1.052 211 K CA 0.375 56.702 56.287 0.066 0.000 0.980 211 K CB 0.135 32.684 32.500 0.083 0.000 0.838 211 K HN 0.460 nan 8.250 nan 0.000 0.481 212 N N 2.026 120.789 118.700 0.105 0.000 2.518 212 N HA 0.127 4.868 4.740 0.001 0.000 0.283 212 N C -0.113 175.450 175.510 0.090 0.000 1.119 212 N CA -0.356 52.738 53.050 0.072 0.000 0.983 212 N CB 0.603 39.194 38.487 0.173 0.000 1.139 212 N HN -0.038 nan 8.380 nan 0.000 0.465 213 F N 0.256 120.244 119.950 0.063 0.000 2.382 213 F HA 0.637 5.165 4.527 0.001 0.000 0.331 213 F C -0.070 175.782 175.800 0.087 0.000 1.121 213 F CA -0.880 57.139 58.000 0.031 0.000 1.183 213 F CB 0.394 39.372 39.000 -0.037 0.000 1.207 213 F HN 0.256 nan 8.300 nan 0.000 0.555 214 I N 4.512 125.256 120.570 0.289 0.000 2.531 214 I HA 0.322 4.492 4.170 0.001 0.000 0.283 214 I C -1.142 175.036 176.117 0.102 0.000 1.083 214 I CA -0.353 61.026 61.300 0.131 0.000 1.071 214 I CB 1.671 39.692 38.000 0.036 0.000 1.210 214 I HN 0.585 nan 8.210 nan 0.000 0.450 215 I N 5.670 126.280 120.570 0.066 0.000 2.382 215 I HA 0.276 4.446 4.170 0.001 0.000 0.285 215 I C 0.547 176.417 176.117 -0.410 0.000 1.007 215 I CA -0.394 60.859 61.300 -0.078 0.000 1.142 215 I CB 1.904 39.902 38.000 -0.003 0.000 1.289 215 I HN 0.549 nan 8.210 nan 0.000 0.453 216 T N 2.057 116.320 114.554 -0.486 0.000 2.899 216 T HA 0.457 4.808 4.350 0.001 0.000 0.284 216 T C -0.283 173.942 174.700 -0.792 0.000 1.004 216 T CA -0.567 61.085 62.100 -0.746 0.000 1.043 216 T CB 1.250 69.710 68.868 -0.681 0.000 1.013 216 T HN 0.409 nan 8.240 nan 0.000 0.518 217 H N 0.779 119.534 119.070 -0.524 0.000 2.782 217 H HA 0.360 4.916 4.556 0.001 0.000 0.347 217 H C -1.370 173.931 175.328 -0.046 0.000 1.038 217 H CA -0.656 55.209 56.048 -0.304 0.000 1.255 217 H CB 2.066 31.497 29.762 -0.553 0.000 1.623 217 H HN 0.693 nan 8.280 nan 0.000 0.525 218 D N 3.944 124.419 120.400 0.125 0.000 2.441 218 D HA 0.147 4.787 4.640 0.001 0.000 0.231 218 D C 1.010 177.379 176.300 0.115 0.000 1.073 218 D CA -0.453 53.627 54.000 0.134 0.000 0.850 218 D CB 0.928 41.784 40.800 0.093 0.000 1.062 218 D HN 0.485 nan 8.370 nan 0.000 0.524 219 L N 2.590 123.895 121.223 0.137 0.000 2.362 219 L HA -0.057 4.283 4.340 0.001 0.000 0.219 219 L C 1.787 178.684 176.870 0.045 0.000 1.134 219 L CA 0.810 55.707 54.840 0.096 0.000 0.807 219 L CB -0.019 42.100 42.059 0.100 0.000 0.927 219 L HN 0.431 nan 8.230 nan 0.000 0.447 220 E N 0.069 120.295 120.200 0.044 0.000 2.102 220 E HA -0.041 4.310 4.350 0.001 0.000 0.190 220 E C 1.873 178.478 176.600 0.009 0.000 0.971 220 E CA 0.387 56.800 56.400 0.022 0.000 0.821 220 E CB 0.125 29.840 29.700 0.026 0.000 0.777 220 E HN 0.427 nan 8.360 nan 0.000 0.460 221 R N 0.724 121.233 120.500 0.015 0.000 2.310 221 R HA 0.154 4.495 4.340 0.001 0.000 0.202 221 R C 0.392 176.677 176.300 -0.026 0.000 0.933 221 R CA 0.452 56.555 56.100 0.004 0.000 1.054 221 R CB 0.689 31.003 30.300 0.022 0.000 0.985 221 R HN 0.121 nan 8.270 nan 0.000 0.489 222 G N 1.779 110.550 108.800 -0.048 0.000 2.663 222 G HA2 -0.222 3.738 3.960 0.001 0.000 0.686 222 G HA3 -0.222 3.738 3.960 0.001 0.000 0.686 222 G C -0.591 174.224 174.900 -0.142 0.000 1.246 222 G CA -0.851 44.171 45.100 -0.130 0.000 0.795 222 G HN 0.155 nan 8.290 nan 0.000 0.627 223 I N 1.476 121.876 120.570 -0.283 0.000 2.752 223 I HA 0.319 4.489 4.170 0.001 0.000 0.289 223 I C 1.346 177.359 176.117 -0.174 0.000 1.197 223 I CA 1.020 62.092 61.300 -0.380 0.000 1.432 223 I CB -0.652 36.932 38.000 -0.693 0.000 1.359 223 I HN 1.033 nan 8.210 nan 0.000 0.571 224 Y N 3.459 123.873 120.300 0.191 0.000 4.409 224 Y HA -0.291 4.260 4.550 0.001 0.000 0.228 224 Y C 0.747 176.750 175.900 0.172 0.000 1.108 224 Y CA 0.421 58.680 58.100 0.265 0.000 1.955 224 Y CB -1.860 36.864 38.460 0.440 0.000 1.615 224 Y HN 0.658 nan 8.280 nan 0.000 0.665 225 N N 0.740 119.547 118.700 0.179 0.000 2.635 225 N HA 0.291 5.031 4.740 0.001 0.000 0.307 225 N C -0.664 174.881 175.510 0.058 0.000 1.433 225 N CA 0.367 53.483 53.050 0.110 0.000 0.973 225 N CB 1.404 39.935 38.487 0.074 0.000 1.304 225 N HN 0.218 nan 8.380 nan 0.000 0.507 226 S N 0.548 116.273 115.700 0.042 0.000 2.537 226 S HA 0.455 4.926 4.470 0.001 0.000 0.271 226 S C -2.854 171.714 174.600 -0.053 0.000 1.148 226 S CA -1.027 57.176 58.200 0.005 0.000 0.868 226 S CB 1.663 64.857 63.200 -0.009 0.000 1.115 226 S HN -0.018 nan 8.310 nan 0.000 0.461 227 P HA 0.247 nan 4.420 nan 0.000 0.269 227 P C -1.417 175.838 177.300 -0.075 0.000 1.209 227 P CA 0.133 63.152 63.100 -0.134 0.000 0.776 227 P CB -0.122 31.532 31.700 -0.076 0.000 0.876 228 Y N -0.339 119.919 120.300 -0.070 0.000 2.519 228 Y HA 0.705 5.255 4.550 0.001 0.000 0.336 228 Y C -1.255 174.612 175.900 -0.055 0.000 1.089 228 Y CA -1.484 56.570 58.100 -0.077 0.000 1.025 228 Y CB 1.153 39.564 38.460 -0.082 0.000 1.318 228 Y HN 0.084 nan 8.280 nan 0.000 0.452 229 I N 5.131 125.841 120.570 0.234 0.000 2.389 229 I HA 0.451 4.621 4.170 0.001 0.000 0.288 229 I C -0.865 175.348 176.117 0.160 0.000 0.999 229 I CA -0.717 60.672 61.300 0.149 0.000 1.129 229 I CB 1.760 39.801 38.000 0.069 0.000 1.288 229 I HN 0.605 nan 8.210 nan 0.000 0.444 230 I N 8.603 129.245 120.570 0.121 0.000 2.493 230 I HA 0.291 4.462 4.170 0.001 0.000 0.279 230 I C -2.343 173.795 176.117 0.035 0.000 1.045 230 I CA -1.837 59.500 61.300 0.062 0.000 1.106 230 I CB 2.022 39.970 38.000 -0.086 0.000 1.216 230 I HN 0.264 nan 8.210 nan 0.000 0.459 231 P HA 0.191 nan 4.420 nan 0.000 0.271 231 P C -0.136 177.163 177.300 -0.001 0.000 1.218 231 P CA 0.217 63.322 63.100 0.008 0.000 0.780 231 P CB 1.804 33.514 31.700 0.016 0.000 0.901 232 G N 0.968 109.756 108.800 -0.020 0.000 3.262 232 G HA2 0.391 4.351 3.960 0.001 0.000 0.229 232 G HA3 0.391 4.351 3.960 0.001 0.000 0.229 232 G C 0.429 175.310 174.900 -0.031 0.000 1.280 232 G CA -0.572 44.510 45.100 -0.029 0.000 0.951 232 G HN 0.283 nan 8.290 nan 0.000 0.589 233 L N -0.511 120.689 121.223 -0.038 0.000 1.982 233 L HA 0.083 4.424 4.340 0.001 0.000 0.206 233 L C 2.754 179.606 176.870 -0.029 0.000 1.078 233 L CA 1.827 56.644 54.840 -0.037 0.000 0.749 233 L CB -0.918 41.114 42.059 -0.046 0.000 0.894 233 L HN 0.542 nan 8.230 nan 0.000 0.436 234 Q N -1.245 118.539 119.800 -0.027 0.000 2.319 234 Q HA 0.555 4.895 4.340 0.001 0.000 0.202 234 Q C 0.109 176.096 176.000 -0.021 0.000 0.896 234 Q CA 0.457 56.248 55.803 -0.020 0.000 0.942 234 Q CB 0.679 29.409 28.738 -0.014 0.000 1.083 234 Q HN 0.435 nan 8.270 nan 0.000 0.510 235 A N -0.689 122.115 122.820 -0.027 0.000 2.493 235 A HA 0.706 5.027 4.320 0.001 0.000 0.300 235 A C -1.509 176.049 177.584 -0.042 0.000 1.152 235 A CA -0.662 51.356 52.037 -0.033 0.000 0.643 235 A CB 0.848 19.847 19.000 -0.003 0.000 1.316 235 A HN -0.054 nan 8.150 nan 0.000 0.469 236 V N 0.247 120.133 119.914 -0.047 0.000 2.715 236 V HA 0.689 4.810 4.120 0.001 0.000 0.310 236 V C -0.204 175.894 176.094 0.006 0.000 1.054 236 V CA -0.400 61.874 62.300 -0.043 0.000 0.928 236 V CB 1.994 33.752 31.823 -0.107 0.000 1.007 236 V HN 0.870 nan 8.190 nan 0.000 0.437 237 T N 5.155 119.727 114.554 0.031 0.000 2.758 237 T HA 0.615 4.965 4.350 0.001 0.000 0.285 237 T C -0.721 174.041 174.700 0.103 0.000 0.981 237 T CA -0.232 61.914 62.100 0.076 0.000 0.965 237 T CB 0.779 69.698 68.868 0.086 0.000 0.927 237 T HN 0.216 nan 8.240 nan 0.000 0.448 238 L N 3.409 124.672 121.223 0.066 0.000 2.307 238 L HA 0.837 5.178 4.340 0.001 0.000 0.284 238 L C 0.654 177.471 176.870 -0.089 0.000 1.023 238 L CA 0.247 55.087 54.840 0.000 0.000 0.810 238 L CB 1.474 43.521 42.059 -0.019 0.000 1.231 238 L HN 0.859 nan 8.230 nan 0.000 0.423 239 G N 0.571 109.164 108.800 -0.345 0.000 2.682 239 G HA2 0.590 4.550 3.960 0.001 0.000 0.303 239 G HA3 0.590 4.550 3.960 0.001 0.000 0.303 239 G C -0.353 174.048 174.900 -0.831 0.000 1.341 239 G CA -0.054 44.683 45.100 -0.605 0.000 0.784 239 G HN 0.797 nan 8.290 nan 0.000 0.497 240 G N -0.932 107.470 108.800 -0.665 0.000 4.112 240 G HA2 0.487 4.447 3.960 0.001 0.000 0.223 240 G HA3 0.487 4.447 3.960 0.001 0.000 0.223 240 G C -0.067 174.768 174.900 -0.107 0.000 0.883 240 G CA 1.008 45.879 45.100 -0.383 0.000 1.195 240 G HN 1.653 nan 8.290 nan 0.000 0.730 241 T N -1.855 112.665 114.554 -0.056 0.000 2.881 241 T HA 0.732 5.083 4.350 0.001 0.000 0.290 241 T C -1.546 173.245 174.700 0.153 0.000 1.000 241 T CA -1.063 61.072 62.100 0.058 0.000 0.978 241 T CB 2.476 71.358 68.868 0.024 0.000 0.997 241 T HN 0.695 nan 8.240 nan 0.000 0.443 242 F N 2.615 122.600 119.950 0.057 0.000 2.902 242 F HA 0.470 4.998 4.527 0.001 0.000 0.368 242 F C -0.899 174.927 175.800 0.043 0.000 1.202 242 F CA -1.124 56.920 58.000 0.074 0.000 1.109 242 F CB 1.864 40.931 39.000 0.111 0.000 1.418 242 F HN 0.694 nan 8.300 nan 0.000 0.527 243 Q N 4.785 124.803 119.800 0.364 0.000 2.413 243 Q HA 0.434 4.775 4.340 0.001 0.000 0.258 243 Q C -0.701 175.434 176.000 0.225 0.000 1.037 243 Q CA -0.670 55.277 55.803 0.239 0.000 0.764 243 Q CB 2.642 31.466 28.738 0.144 0.000 1.217 243 Q HN 0.466 nan 8.270 nan 0.000 0.490 244 V N 2.377 122.427 119.914 0.228 0.000 2.508 244 V HA 0.537 4.657 4.120 0.001 0.000 0.281 244 V C 1.014 177.137 176.094 0.048 0.000 1.041 244 V CA 1.640 64.030 62.300 0.149 0.000 1.016 244 V CB 0.364 32.268 31.823 0.134 0.000 0.984 244 V HN 1.007 nan 8.190 nan 0.000 0.478 245 G N 4.712 113.489 108.800 -0.038 0.000 2.213 245 G HA2 -0.240 3.721 3.960 0.001 0.000 0.226 245 G HA3 -0.240 3.721 3.960 0.001 0.000 0.226 245 G C 0.312 175.192 174.900 -0.033 0.000 0.992 245 G CA 0.193 45.274 45.100 -0.033 0.000 0.632 245 G HN 0.979 nan 8.290 nan 0.000 0.511 246 N N 0.048 118.729 118.700 -0.033 0.000 2.422 246 N HA 0.391 5.132 4.740 0.001 0.000 0.264 246 N C 0.303 175.808 175.510 -0.008 0.000 1.063 246 N CA -0.651 52.434 53.050 0.060 0.000 0.959 246 N CB 0.404 38.967 38.487 0.127 0.000 1.087 246 N HN 0.337 nan 8.380 nan 0.000 0.483 247 W N 1.770 123.055 121.300 -0.024 0.000 3.239 247 W HA 0.237 4.898 4.660 0.001 0.000 0.348 247 W C 0.499 177.068 176.519 0.084 0.000 1.183 247 W CA -0.649 56.517 57.345 -0.298 0.000 1.819 247 W CB 0.038 29.313 29.460 -0.308 0.000 1.091 247 W HN 0.505 nan 8.180 nan 0.000 0.629 248 N N 2.352 121.322 118.700 0.451 0.000 2.429 248 N HA -0.104 4.636 4.740 0.001 0.000 0.271 248 N C 1.373 177.206 175.510 0.539 0.000 1.272 248 N CA 0.633 53.924 53.050 0.401 0.000 0.921 248 N CB 0.633 39.268 38.487 0.246 0.000 1.128 248 N HN 0.158 nan 8.380 nan 0.000 0.481 249 E N 4.215 124.734 120.200 0.532 0.000 2.489 249 E HA -0.023 4.327 4.350 0.001 0.000 0.193 249 E C 0.017 176.718 176.600 0.168 0.000 1.057 249 E CA 0.215 56.845 56.400 0.384 0.000 0.866 249 E CB 0.047 30.030 29.700 0.471 0.000 0.916 249 E HN 0.416 nan 8.360 nan 0.000 0.500 250 I N 2.552 123.214 120.570 0.154 0.000 2.428 250 I HA 0.170 4.340 4.170 0.001 0.000 0.296 250 I C 0.322 176.478 176.117 0.065 0.000 0.985 250 I CA -0.983 60.374 61.300 0.095 0.000 1.260 250 I CB 0.913 38.966 38.000 0.088 0.000 1.389 250 I HN -0.089 nan 8.210 nan 0.000 0.484 251 N N 5.125 123.849 118.700 0.040 0.000 2.470 251 N HA 0.097 4.838 4.740 0.001 0.000 0.268 251 N C -0.374 175.153 175.510 0.029 0.000 1.136 251 N CA -0.208 52.858 53.050 0.026 0.000 0.961 251 N CB 0.572 39.062 38.487 0.005 0.000 1.067 251 N HN 0.583 nan 8.380 nan 0.000 0.468 252 N N 0.515 119.240 118.700 0.040 0.000 2.399 252 N HA 0.237 4.977 4.740 0.001 0.000 0.295 252 N C 0.790 176.328 175.510 0.048 0.000 1.048 252 N CA -0.789 52.284 53.050 0.038 0.000 0.886 252 N CB 1.494 40.010 38.487 0.048 0.000 1.185 252 N HN 0.298 nan 8.380 nan 0.000 0.487 253 I N 0.856 121.435 120.570 0.015 0.000 2.530 253 I HA -0.236 3.935 4.170 0.001 0.000 0.257 253 I C 2.156 178.317 176.117 0.073 0.000 1.179 253 I CA 1.402 62.705 61.300 0.006 0.000 1.440 253 I CB -0.444 37.517 38.000 -0.065 0.000 1.087 253 I HN 0.831 nan 8.210 nan 0.000 0.440 254 Q N 0.182 120.019 119.800 0.061 0.000 2.050 254 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 254 Q C 1.551 177.601 176.000 0.084 0.000 0.980 254 Q CA 2.130 57.973 55.803 0.066 0.000 0.840 254 Q CB -0.129 28.640 28.738 0.053 0.000 0.898 254 Q HN 0.498 nan 8.270 nan 0.000 0.424 255 D N -0.620 119.829 120.400 0.082 0.000 2.224 255 D HA -0.145 4.496 4.640 0.001 0.000 0.205 255 D C 1.794 178.151 176.300 0.095 0.000 0.965 255 D CA 0.743 54.785 54.000 0.071 0.000 0.852 255 D CB -0.379 40.452 40.800 0.051 0.000 0.947 255 D HN 0.407 nan 8.370 nan 0.000 0.494 256 H N 1.268 120.352 119.070 0.024 0.000 2.387 256 H HA -0.044 4.512 4.556 0.001 0.000 0.299 256 H C 1.171 176.553 175.328 0.090 0.000 1.090 256 H CA 1.136 57.205 56.048 0.036 0.000 1.332 256 H CB 0.350 30.106 29.762 -0.011 0.000 1.386 256 H HN 0.015 nan 8.280 nan 0.000 0.516 257 N N -0.314 118.542 118.700 0.260 0.000 2.376 257 N HA -0.065 4.675 4.740 0.001 0.000 0.177 257 N C 1.829 177.418 175.510 0.132 0.000 1.024 257 N CA 1.161 54.344 53.050 0.223 0.000 0.893 257 N CB -0.409 38.186 38.487 0.181 0.000 0.980 257 N HN 0.324 nan 8.380 nan 0.000 0.439 258 T N 1.594 116.200 114.554 0.086 0.000 2.770 258 T HA 0.093 4.444 4.350 0.001 0.000 0.263 258 T C 2.096 176.803 174.700 0.012 0.000 1.039 258 T CA 0.563 62.690 62.100 0.046 0.000 1.142 258 T CB -0.053 68.834 68.868 0.032 0.000 0.868 258 T HN 0.109 nan 8.240 nan 0.000 0.435 259 I N -0.041 120.525 120.570 -0.006 0.000 2.090 259 I HA -0.174 3.996 4.170 0.001 0.000 0.236 259 I C 2.514 178.607 176.117 -0.040 0.000 1.064 259 I CA 1.405 62.671 61.300 -0.056 0.000 1.324 259 I CB -0.352 37.608 38.000 -0.068 0.000 1.044 259 I HN 0.408 nan 8.210 nan 0.000 0.399 260 W N 2.231 123.417 121.300 -0.189 0.000 2.333 260 W HA -0.273 4.387 4.660 0.001 0.000 0.316 260 W C 2.487 178.965 176.519 -0.069 0.000 1.215 260 W CA 2.257 59.503 57.345 -0.165 0.000 1.278 260 W CB -0.274 29.020 29.460 -0.276 0.000 1.154 260 W HN 0.290 nan 8.180 nan 0.000 0.486 261 E N -0.322 119.938 120.200 0.100 0.000 2.110 261 E HA -0.137 4.213 4.350 0.001 0.000 0.193 261 E C 2.280 178.852 176.600 -0.047 0.000 0.988 261 E CA 1.668 58.095 56.400 0.045 0.000 0.804 261 E CB -0.675 29.091 29.700 0.111 0.000 0.745 261 E HN 0.242 nan 8.360 nan 0.000 0.458 262 G N 0.284 109.056 108.800 -0.047 0.000 2.394 262 G HA2 -0.234 3.726 3.960 0.001 0.000 0.214 262 G HA3 -0.234 3.726 3.960 0.001 0.000 0.214 262 G C 1.699 176.546 174.900 -0.088 0.000 1.176 262 G CA 0.771 45.843 45.100 -0.045 0.000 0.786 262 G HN 0.382 nan 8.290 nan 0.000 0.533 263 C N -0.379 118.821 119.300 -0.166 0.000 2.440 263 C HA -0.005 4.456 4.460 0.001 0.000 0.278 263 C C 2.993 177.829 174.990 -0.256 0.000 1.295 263 C CA 0.568 59.466 59.018 -0.200 0.000 1.738 263 C CB -1.102 26.485 27.740 -0.255 0.000 1.987 263 C HN 0.593 nan 8.230 nan 0.000 0.492 264 C N 0.924 119.980 119.300 -0.407 0.000 2.432 264 C HA -0.052 4.409 4.460 0.001 0.000 0.280 264 C C 2.944 177.840 174.990 -0.157 0.000 1.353 264 C CA 1.036 59.825 59.018 -0.381 0.000 1.766 264 C CB -1.525 25.899 27.740 -0.527 0.000 1.924 264 C HN 0.645 nan 8.230 nan 0.000 0.509 265 R N -0.238 120.201 120.500 -0.102 0.000 2.161 265 R HA 0.074 4.414 4.340 0.001 0.000 0.213 265 R C 2.227 178.532 176.300 0.008 0.000 1.055 265 R CA 0.689 56.771 56.100 -0.030 0.000 0.996 265 R CB -0.261 30.033 30.300 -0.009 0.000 0.901 265 R HN 0.533 nan 8.270 nan 0.000 0.456 266 L N 0.418 121.647 121.223 0.010 0.000 2.005 266 L HA -0.064 4.276 4.340 0.001 0.000 0.207 266 L C 0.201 177.117 176.870 0.077 0.000 1.072 266 L CA 1.235 56.121 54.840 0.077 0.000 0.744 266 L CB 0.107 42.194 42.059 0.047 0.000 0.895 266 L HN 0.111 nan 8.230 nan 0.000 0.433 267 E N -0.995 119.216 120.200 0.019 0.000 2.437 267 E HA 0.210 4.561 4.350 0.001 0.000 0.238 267 E C -2.028 174.574 176.600 0.005 0.000 0.969 267 E CA -2.429 53.993 56.400 0.037 0.000 0.759 267 E CB 1.344 31.078 29.700 0.056 0.000 1.283 267 E HN -0.035 nan 8.360 nan 0.000 0.416 268 P HA -0.126 nan 4.420 nan 0.000 0.222 268 P C 0.975 178.294 177.300 0.033 0.000 1.147 268 P CA 1.330 64.430 63.100 0.001 0.000 0.790 268 P CB 0.187 31.885 31.700 -0.004 0.000 0.780 269 T N -3.610 110.992 114.554 0.081 0.000 3.072 269 T HA -0.062 4.288 4.350 0.001 0.000 0.266 269 T C 1.566 176.452 174.700 0.311 0.000 1.127 269 T CA 0.391 62.564 62.100 0.122 0.000 1.107 269 T CB -0.916 68.031 68.868 0.132 0.000 0.910 269 T HN -0.109 nan 8.240 nan 0.000 0.513 270 L N 2.081 123.428 121.223 0.206 0.000 2.456 270 L HA 0.103 4.443 4.340 0.001 0.000 0.224 270 L C 2.480 179.437 176.870 0.145 0.000 1.148 270 L CA 1.235 56.149 54.840 0.123 0.000 0.825 270 L CB -0.716 41.227 42.059 -0.193 0.000 0.937 270 L HN 0.530 nan 8.230 nan 0.000 0.450 271 K N -1.604 118.887 120.400 0.152 0.000 2.211 271 K HA -0.161 4.159 4.320 0.001 0.000 0.204 271 K C 0.821 177.588 176.600 0.277 0.000 1.047 271 K CA 1.698 58.121 56.287 0.227 0.000 0.935 271 K CB -0.332 32.252 32.500 0.141 0.000 0.728 271 K HN 0.315 nan 8.250 nan 0.000 0.452 272 D N 1.183 121.748 120.400 0.276 0.000 2.339 272 D HA 0.081 4.721 4.640 0.001 0.000 0.217 272 D C 0.164 176.709 176.300 0.407 0.000 1.050 272 D CA 0.240 54.405 54.000 0.275 0.000 0.856 272 D CB 0.361 41.244 40.800 0.140 0.000 0.922 272 D HN 0.364 nan 8.370 nan 0.000 0.518 273 A N 1.430 124.523 122.820 0.454 0.000 2.450 273 A HA 0.106 4.427 4.320 0.001 0.000 0.255 273 A C 0.461 178.223 177.584 0.297 0.000 1.096 273 A CA -0.114 52.133 52.037 0.351 0.000 0.778 273 A CB 0.328 19.480 19.000 0.252 0.000 1.031 273 A HN -0.035 nan 8.150 nan 0.000 0.494 274 K N 4.109 124.624 120.400 0.191 0.000 2.267 274 K HA 0.370 4.690 4.320 0.001 0.000 0.282 274 K C -0.619 176.036 176.600 0.092 0.000 1.078 274 K CA -0.354 56.007 56.287 0.123 0.000 0.903 274 K CB 0.160 32.717 32.500 0.095 0.000 1.111 274 K HN 0.692 nan 8.250 nan 0.000 0.475 275 I N 5.538 126.142 120.570 0.055 0.000 2.752 275 I HA -0.148 4.023 4.170 0.001 0.000 0.286 275 I C 1.208 177.331 176.117 0.010 0.000 1.180 275 I CA -0.111 61.203 61.300 0.023 0.000 1.404 275 I CB 0.808 38.761 38.000 -0.078 0.000 1.389 275 I HN 0.569 nan 8.210 nan 0.000 0.549 276 V N 5.957 125.887 119.914 0.026 0.000 2.500 276 V HA 0.236 4.356 4.120 0.001 0.000 0.243 276 V C 1.004 177.100 176.094 0.003 0.000 1.039 276 V CA 1.110 63.427 62.300 0.028 0.000 1.053 276 V CB -0.206 31.649 31.823 0.054 0.000 0.695 276 V HN 0.955 nan 8.190 nan 0.000 0.463 277 G N -0.755 108.021 108.800 -0.040 0.000 2.523 277 G HA2 0.588 4.548 3.960 0.001 0.000 0.291 277 G HA3 0.588 4.548 3.960 0.001 0.000 0.291 277 G C -1.905 172.726 174.900 -0.448 0.000 1.450 277 G CA -0.377 44.576 45.100 -0.244 0.000 0.790 277 G HN 0.065 nan 8.290 nan 0.000 0.496 278 E N -0.625 119.063 120.200 -0.853 0.000 2.290 278 E HA 0.674 5.024 4.350 0.001 0.000 0.274 278 E C -1.638 174.442 176.600 -0.867 0.000 0.889 278 E CA -0.697 55.337 56.400 -0.610 0.000 0.760 278 E CB 1.923 31.485 29.700 -0.231 0.000 1.206 278 E HN 0.491 nan 8.360 nan 0.000 0.419 279 Y N 0.220 120.522 120.300 0.003 0.000 2.677 279 Y HA 0.615 5.165 4.550 0.001 0.000 0.334 279 Y C -0.232 175.640 175.900 -0.047 0.000 1.154 279 Y CA -0.909 57.183 58.100 -0.013 0.000 1.070 279 Y CB 2.524 40.975 38.460 -0.015 0.000 1.294 279 Y HN 0.274 nan 8.280 nan 0.000 0.475 280 T N 0.444 115.056 114.554 0.096 0.000 2.952 280 T HA 0.719 5.070 4.350 0.001 0.000 0.305 280 T C -0.589 173.977 174.700 -0.224 0.000 1.064 280 T CA -0.768 61.280 62.100 -0.087 0.000 1.008 280 T CB 1.706 70.505 68.868 -0.115 0.000 1.078 280 T HN 1.008 nan 8.240 nan 0.000 0.459 281 G N 1.032 109.609 108.800 -0.371 0.000 2.672 281 G HA2 0.703 4.664 3.960 0.001 0.000 0.292 281 G HA3 0.703 4.664 3.960 0.001 0.000 0.292 281 G C -1.731 172.778 174.900 -0.651 0.000 1.375 281 G CA -0.712 44.123 45.100 -0.442 0.000 0.890 281 G HN 0.590 nan 8.290 nan 0.000 0.476 282 F N 1.201 121.093 119.950 -0.097 0.000 2.325 282 F HA 0.433 4.960 4.527 0.001 0.000 0.369 282 F C 1.067 176.672 175.800 -0.326 0.000 1.095 282 F CA -0.872 56.956 58.000 -0.287 0.000 1.082 282 F CB 1.491 40.214 39.000 -0.461 0.000 1.289 282 F HN 0.014 nan 8.300 nan 0.000 0.462 283 R N 3.455 123.851 120.500 -0.173 0.000 2.449 283 R HA 0.124 4.464 4.340 0.001 0.000 0.296 283 R C -2.477 173.730 176.300 -0.154 0.000 1.047 283 R CA -1.515 54.474 56.100 -0.185 0.000 1.018 283 R CB 0.033 30.151 30.300 -0.303 0.000 0.962 283 R HN 0.223 nan 8.270 nan 0.000 0.428 284 P HA 0.012 nan 4.420 nan 0.000 0.256 284 P C -0.624 176.671 177.300 -0.009 0.000 1.688 284 P CA 0.021 63.069 63.100 -0.087 0.000 1.162 284 P CB 0.326 32.027 31.700 0.001 0.000 1.870 285 V N 4.707 124.628 119.914 0.013 0.000 2.614 285 V HA 0.288 4.408 4.120 0.001 0.000 0.291 285 V C 0.861 177.020 176.094 0.107 0.000 1.049 285 V CA 0.182 62.553 62.300 0.119 0.000 1.038 285 V CB 0.279 32.214 31.823 0.187 0.000 0.980 285 V HN 0.436 nan 8.190 nan 0.000 0.481 286 R N 3.388 123.969 120.500 0.136 0.000 2.594 286 R HA 0.286 4.627 4.340 0.001 0.000 0.265 286 R C -2.275 174.104 176.300 0.131 0.000 1.070 286 R CA -1.353 54.818 56.100 0.118 0.000 0.909 286 R CB 2.468 32.829 30.300 0.102 0.000 1.243 286 R HN 0.386 nan 8.270 nan 0.000 0.455 287 P HA -0.205 nan 4.420 nan 0.000 0.217 287 P C -0.562 176.798 177.300 0.101 0.000 1.148 287 P CA 1.425 64.584 63.100 0.098 0.000 0.834 287 P CB 0.287 32.026 31.700 0.066 0.000 0.783 288 Q N -3.246 116.607 119.800 0.088 0.000 2.527 288 Q HA 0.327 4.668 4.340 0.001 0.000 0.280 288 Q C -1.152 174.880 176.000 0.054 0.000 0.977 288 Q CA -0.987 54.868 55.803 0.086 0.000 0.837 288 Q CB 1.199 29.967 28.738 0.051 0.000 1.454 288 Q HN -0.331 nan 8.270 nan 0.000 0.387 289 V N 1.533 121.495 119.914 0.080 0.000 2.694 289 V HA 0.045 4.165 4.120 0.001 0.000 0.306 289 V C 0.553 176.580 176.094 -0.112 0.000 1.054 289 V CA 0.263 62.525 62.300 -0.063 0.000 1.161 289 V CB 0.300 32.150 31.823 0.045 0.000 0.916 289 V HN 0.677 nan 8.190 nan 0.000 0.490 290 R N 4.146 124.440 120.500 -0.344 0.000 2.230 290 R HA 0.477 4.818 4.340 0.001 0.000 0.337 290 R C -1.169 174.978 176.300 -0.255 0.000 1.063 290 R CA -0.579 55.300 56.100 -0.368 0.000 0.935 290 R CB 0.306 30.155 30.300 -0.751 0.000 1.121 290 R HN 0.530 nan 8.270 nan 0.000 0.486 291 L N 5.490 126.671 121.223 -0.069 0.000 2.454 291 L HA 0.377 4.717 4.340 0.001 0.000 0.258 291 L C -1.358 175.536 176.870 0.041 0.000 1.025 291 L CA -0.075 54.746 54.840 -0.032 0.000 0.901 291 L CB 0.964 42.952 42.059 -0.118 0.000 1.210 291 L HN 0.783 nan 8.230 nan 0.000 0.457 292 E N 2.838 123.072 120.200 0.056 0.000 2.416 292 E HA 0.563 4.913 4.350 0.001 0.000 0.280 292 E C -1.241 175.394 176.600 0.059 0.000 1.055 292 E CA -1.167 55.274 56.400 0.068 0.000 0.825 292 E CB 1.498 31.244 29.700 0.078 0.000 1.312 292 E HN 0.323 nan 8.360 nan 0.000 0.452 293 R N 0.245 120.764 120.500 0.032 0.000 2.549 293 R HA 0.517 4.857 4.340 0.001 0.000 0.267 293 R C -0.507 175.794 176.300 0.002 0.000 1.045 293 R CA -0.610 55.484 56.100 -0.011 0.000 1.115 293 R CB 1.086 31.374 30.300 -0.019 0.000 1.121 293 R HN 0.652 nan 8.270 nan 0.000 0.543 294 E N 1.125 121.296 120.200 -0.049 0.000 2.388 294 E HA 0.103 4.454 4.350 0.001 0.000 0.289 294 E C -1.657 174.894 176.600 -0.082 0.000 0.944 294 E CA -0.595 55.785 56.400 -0.032 0.000 0.792 294 E CB 1.495 31.215 29.700 0.034 0.000 1.239 294 E HN 0.334 nan 8.360 nan 0.000 0.412 295 Q N 2.627 122.383 119.800 -0.073 0.000 2.241 295 Q HA 0.569 4.909 4.340 0.001 0.000 0.254 295 Q C -0.784 175.134 176.000 -0.137 0.000 0.917 295 Q CA -0.072 55.671 55.803 -0.099 0.000 0.919 295 Q CB 1.568 30.255 28.738 -0.086 0.000 1.237 295 Q HN 0.426 nan 8.270 nan 0.000 0.434 296 L N 2.831 123.937 121.223 -0.195 0.000 2.457 296 L HA 0.508 4.848 4.340 0.001 0.000 0.266 296 L C -0.756 175.750 176.870 -0.607 0.000 0.979 296 L CA -0.830 53.775 54.840 -0.392 0.000 0.857 296 L CB 1.515 43.388 42.059 -0.311 0.000 1.213 296 L HN 0.398 nan 8.230 nan 0.000 0.418 297 R N 2.460 122.616 120.500 -0.574 0.000 2.357 297 R HA 0.461 4.801 4.340 0.001 0.000 0.296 297 R C -0.878 175.015 176.300 -0.679 0.000 1.052 297 R CA 0.294 56.130 56.100 -0.439 0.000 0.988 297 R CB 0.542 30.709 30.300 -0.221 0.000 1.025 297 R HN 0.322 nan 8.270 nan 0.000 0.469 298 F N 1.344 121.303 119.950 0.016 0.000 2.564 298 F HA 0.309 4.836 4.527 0.001 0.000 0.329 298 F C 0.638 176.449 175.800 0.017 0.000 1.458 298 F CA -0.578 57.436 58.000 0.024 0.000 1.117 298 F CB 1.488 40.508 39.000 0.034 0.000 1.383 298 F HN 0.757 nan 8.300 nan 0.000 0.571 299 G N 0.976 109.843 108.800 0.113 0.000 2.546 299 G HA2 -0.136 3.824 3.960 0.001 0.000 0.285 299 G HA3 -0.136 3.824 3.960 0.001 0.000 0.285 299 G C 0.618 175.551 174.900 0.054 0.000 1.105 299 G CA 0.561 45.707 45.100 0.076 0.000 1.189 299 G HN 1.012 nan 8.290 nan 0.000 0.534 300 S N -1.654 114.059 115.700 0.022 0.000 1.929 300 S HA -0.283 4.188 4.470 0.001 0.000 0.234 300 S C 1.453 176.062 174.600 0.014 0.000 1.022 300 S CA 2.231 60.437 58.200 0.010 0.000 1.520 300 S CB -1.582 61.627 63.200 0.014 0.000 1.942 300 S HN 2.121 nan 8.310 nan 0.000 0.555 301 S N 2.956 118.687 115.700 0.051 0.000 3.829 301 S HA 0.239 4.709 4.470 0.001 0.000 0.250 301 S C -0.075 174.556 174.600 0.053 0.000 1.263 301 S CA 0.173 58.417 58.200 0.073 0.000 0.955 301 S CB -0.478 62.803 63.200 0.134 0.000 1.611 301 S HN 0.594 nan 8.310 nan 0.000 0.483 302 N N 3.025 121.720 118.700 -0.008 0.000 2.406 302 N HA 0.009 4.749 4.740 0.001 0.000 0.269 302 N C -0.589 174.905 175.510 -0.025 0.000 1.210 302 N CA 0.246 53.263 53.050 -0.056 0.000 0.966 302 N CB 0.196 38.644 38.487 -0.064 0.000 1.293 302 N HN 0.177 nan 8.380 nan 0.000 0.491 303 T N 2.498 117.053 114.554 0.002 0.000 2.767 303 T HA 0.150 4.500 4.350 0.001 0.000 0.288 303 T C 0.066 174.753 174.700 -0.023 0.000 0.963 303 T CA -0.436 61.688 62.100 0.041 0.000 1.019 303 T CB 0.897 69.869 68.868 0.172 0.000 0.923 303 T HN 0.436 nan 8.240 nan 0.000 0.468 304 E N 2.094 122.269 120.200 -0.042 0.000 2.331 304 E HA 0.498 4.848 4.350 0.001 0.000 0.272 304 E C -1.102 175.438 176.600 -0.099 0.000 1.036 304 E CA -0.310 56.044 56.400 -0.076 0.000 0.864 304 E CB 0.733 30.386 29.700 -0.078 0.000 1.035 304 E HN 0.310 nan 8.360 nan 0.000 0.408 305 V N 5.245 125.059 119.914 -0.167 0.000 2.841 305 V HA 0.458 4.578 4.120 0.001 0.000 0.310 305 V C -0.683 175.222 176.094 -0.315 0.000 1.090 305 V CA -0.694 61.429 62.300 -0.295 0.000 0.930 305 V CB 1.815 33.320 31.823 -0.529 0.000 1.014 305 V HN 0.599 nan 8.190 nan 0.000 0.425 306 I N 4.141 124.525 120.570 -0.309 0.000 2.478 306 I HA 0.495 4.665 4.170 0.001 0.000 0.287 306 I C -0.668 175.304 176.117 -0.240 0.000 1.042 306 I CA -0.666 60.504 61.300 -0.217 0.000 1.067 306 I CB 1.718 39.683 38.000 -0.058 0.000 1.233 306 I HN 0.573 nan 8.210 nan 0.000 0.431 307 H N 4.667 123.757 119.070 0.034 0.000 2.483 307 H HA 0.408 4.964 4.556 0.001 0.000 0.338 307 H C -0.544 174.788 175.328 0.007 0.000 1.152 307 H CA -0.574 55.526 56.048 0.086 0.000 1.264 307 H CB 1.950 31.756 29.762 0.073 0.000 1.510 307 H HN 0.453 nan 8.280 nan 0.000 0.530 308 N N 1.609 120.430 118.700 0.202 0.000 2.946 308 N HA 0.046 4.786 4.740 0.001 0.000 0.213 308 N C -1.906 173.784 175.510 0.301 0.000 1.440 308 N CA -0.365 52.766 53.050 0.134 0.000 0.745 308 N CB -0.002 38.565 38.487 0.133 0.000 1.471 308 N HN 0.538 nan 8.380 nan 0.000 0.569 309 Y N -1.364 119.005 120.300 0.114 0.000 2.689 309 Y HA 0.770 5.321 4.550 0.001 0.000 0.333 309 Y C 0.821 176.615 175.900 -0.176 0.000 1.190 309 Y CA -0.795 57.353 58.100 0.080 0.000 1.063 309 Y CB 0.866 39.413 38.460 0.145 0.000 1.294 309 Y HN 0.201 nan 8.280 nan 0.000 0.466 310 G N 0.582 109.477 108.800 0.159 0.000 2.140 310 G HA2 -0.227 3.733 3.960 0.001 0.000 0.211 310 G HA3 -0.227 3.733 3.960 0.001 0.000 0.211 310 G C 0.117 174.909 174.900 -0.181 0.000 1.013 310 G CA 0.154 45.264 45.100 0.017 0.000 0.705 310 G HN 0.971 nan 8.290 nan 0.000 0.508 311 H N 0.349 119.381 119.070 -0.063 0.000 2.556 311 H HA 0.230 4.786 4.556 0.001 0.000 0.268 311 H C 2.334 177.129 175.328 -0.890 0.000 0.996 311 H CA 1.102 56.923 56.048 -0.377 0.000 1.157 311 H CB 0.054 29.694 29.762 -0.203 0.000 1.355 311 H HN 1.164 nan 8.280 nan 0.000 0.597 312 G N 0.998 109.614 108.800 -0.306 0.000 2.685 312 G HA2 -0.383 3.578 3.960 0.001 0.000 0.329 312 G HA3 -0.383 3.578 3.960 0.001 0.000 0.329 312 G C 1.170 175.966 174.900 -0.172 0.000 1.271 312 G CA 0.416 45.422 45.100 -0.156 0.000 1.003 312 G HN 0.547 nan 8.290 nan 0.000 0.549 313 G N -0.578 108.256 108.800 0.058 0.000 3.814 313 G HA2 0.542 4.503 3.960 0.001 0.000 0.293 313 G HA3 0.542 4.503 3.960 0.001 0.000 0.293 313 G C 0.227 175.206 174.900 0.132 0.000 1.243 313 G CA 0.993 46.191 45.100 0.163 0.000 1.053 313 G HN 1.501 nan 8.290 nan 0.000 0.562 314 Y N -3.697 116.613 120.300 0.017 0.000 2.810 314 Y HA 0.421 4.972 4.550 0.001 0.000 0.244 314 Y C 1.326 177.206 175.900 -0.034 0.000 1.092 314 Y CA -1.173 56.860 58.100 -0.111 0.000 1.130 314 Y CB -0.079 38.225 38.460 -0.259 0.000 1.219 314 Y HN -0.055 nan 8.280 nan 0.000 0.616 315 G N 1.396 110.147 108.800 -0.082 0.000 2.402 315 G HA2 -0.148 3.812 3.960 0.001 0.000 0.216 315 G HA3 -0.148 3.812 3.960 0.001 0.000 0.216 315 G C 1.258 176.194 174.900 0.060 0.000 1.162 315 G CA 1.188 46.264 45.100 -0.039 0.000 0.777 315 G HN 0.455 nan 8.290 nan 0.000 0.539 316 L N 0.445 121.707 121.223 0.064 0.000 2.240 316 L HA 0.008 4.349 4.340 0.001 0.000 0.211 316 L C 2.937 179.985 176.870 0.296 0.000 1.106 316 L CA 1.101 56.028 54.840 0.144 0.000 0.793 316 L CB -0.337 41.739 42.059 0.028 0.000 0.927 316 L HN 0.122 nan 8.230 nan 0.000 0.446 317 T N -0.565 114.027 114.554 0.064 0.000 3.035 317 T HA -0.044 4.307 4.350 0.001 0.000 0.268 317 T C 1.601 176.356 174.700 0.091 0.000 1.109 317 T CA 1.082 63.041 62.100 -0.236 0.000 1.119 317 T CB 0.201 68.665 68.868 -0.674 0.000 0.900 317 T HN 0.244 nan 8.240 nan 0.000 0.503 318 I N 0.453 121.170 120.570 0.245 0.000 4.338 318 I HA 0.092 4.262 4.170 0.001 0.000 0.329 318 I C 2.161 178.389 176.117 0.186 0.000 1.378 318 I CA -0.161 61.317 61.300 0.297 0.000 1.170 318 I CB 0.239 38.498 38.000 0.431 0.000 1.206 318 I HN 0.286 nan 8.210 nan 0.000 0.432 319 H N 0.523 119.677 119.070 0.140 0.000 2.321 319 H HA -0.318 4.238 4.556 0.001 0.000 0.295 319 H C 1.828 177.242 175.328 0.142 0.000 1.102 319 H CA 2.020 58.120 56.048 0.086 0.000 1.266 319 H CB -0.963 28.911 29.762 0.186 0.000 1.363 319 H HN 0.604 nan 8.280 nan 0.000 0.492 320 W N 2.746 123.558 121.300 -0.814 0.000 2.409 320 W HA -0.048 4.613 4.660 0.001 0.000 0.299 320 W C 2.555 178.915 176.519 -0.266 0.000 1.203 320 W CA 1.429 58.448 57.345 -0.544 0.000 1.298 320 W CB -0.305 28.741 29.460 -0.689 0.000 1.127 320 W HN 0.379 nan 8.180 nan 0.000 0.528 321 G N 0.532 109.307 108.800 -0.041 0.000 2.480 321 G HA2 -0.326 3.634 3.960 0.001 0.000 0.216 321 G HA3 -0.326 3.634 3.960 0.001 0.000 0.216 321 G C 1.495 176.099 174.900 -0.493 0.000 1.200 321 G CA 1.580 46.660 45.100 -0.035 0.000 0.782 321 G HN 0.314 nan 8.290 nan 0.000 0.554 322 C N 1.017 119.964 119.300 -0.588 0.000 2.413 322 C HA 0.109 4.570 4.460 0.001 0.000 0.276 322 C C 3.554 178.228 174.990 -0.526 0.000 1.248 322 C CA 0.895 59.430 59.018 -0.806 0.000 1.742 322 C CB -1.054 26.445 27.740 -0.402 0.000 2.017 322 C HN 0.577 nan 8.230 nan 0.000 0.481 323 A N -0.155 122.411 122.820 -0.424 0.000 1.933 323 A HA -0.089 4.231 4.320 0.001 0.000 0.218 323 A C 1.974 179.268 177.584 -0.483 0.000 1.175 323 A CA 1.379 53.169 52.037 -0.412 0.000 0.628 323 A CB -0.526 18.204 19.000 -0.449 0.000 0.814 323 A HN 0.444 nan 8.150 nan 0.000 0.444 324 L N -0.313 120.549 121.223 -0.602 0.000 2.083 324 L HA -0.123 4.217 4.340 0.001 0.000 0.209 324 L C 2.357 179.083 176.870 -0.240 0.000 1.083 324 L CA 2.279 56.841 54.840 -0.463 0.000 0.752 324 L CB -0.784 41.025 42.059 -0.418 0.000 0.899 324 L HN 0.500 nan 8.230 nan 0.000 0.433 325 E N -0.978 119.067 120.200 -0.257 0.000 2.106 325 E HA -0.147 4.203 4.350 0.001 0.000 0.192 325 E C 2.209 178.754 176.600 -0.091 0.000 0.984 325 E CA 1.076 57.394 56.400 -0.137 0.000 0.806 325 E CB -0.120 29.434 29.700 -0.244 0.000 0.750 325 E HN 0.249 nan 8.360 nan 0.000 0.458 326 V N 0.542 120.370 119.914 -0.144 0.000 2.427 326 V HA -0.227 3.893 4.120 0.001 0.000 0.248 326 V C 2.293 178.401 176.094 0.024 0.000 1.051 326 V CA 1.711 63.972 62.300 -0.065 0.000 1.048 326 V CB -0.815 30.948 31.823 -0.100 0.000 0.666 326 V HN 0.425 nan 8.190 nan 0.000 0.456 327 A N -0.423 122.394 122.820 -0.006 0.000 1.972 327 A HA -0.206 4.115 4.320 0.001 0.000 0.219 327 A C 2.203 179.947 177.584 0.267 0.000 1.169 327 A CA 1.827 53.950 52.037 0.144 0.000 0.635 327 A CB -0.396 18.609 19.000 0.007 0.000 0.810 327 A HN 0.439 nan 8.150 nan 0.000 0.446 328 K N 0.049 120.526 120.400 0.130 0.000 2.057 328 K HA 0.056 4.376 4.320 0.001 0.000 0.206 328 K C 1.664 178.338 176.600 0.123 0.000 1.050 328 K CA 1.149 57.517 56.287 0.134 0.000 0.935 328 K CB -0.491 32.059 32.500 0.082 0.000 0.715 328 K HN 0.519 nan 8.250 nan 0.000 0.439 329 L N -0.663 120.620 121.223 0.099 0.000 2.291 329 L HA -0.047 4.294 4.340 0.001 0.000 0.214 329 L C 1.930 178.842 176.870 0.069 0.000 1.120 329 L CA 0.557 55.436 54.840 0.066 0.000 0.799 329 L CB -0.279 41.809 42.059 0.048 0.000 0.925 329 L HN 0.076 nan 8.230 nan 0.000 0.446 330 F N 0.903 120.825 119.950 -0.046 0.000 2.416 330 F HA 0.080 4.607 4.527 0.001 0.000 0.296 330 F C 2.142 177.780 175.800 -0.270 0.000 1.099 330 F CA 0.879 58.802 58.000 -0.128 0.000 1.427 330 F CB -0.133 38.821 39.000 -0.078 0.000 1.079 330 F HN -0.062 nan 8.300 nan 0.000 0.536 331 G N 0.453 109.196 108.800 -0.095 0.000 2.402 331 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 331 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 331 G C 1.671 176.449 174.900 -0.204 0.000 1.162 331 G CA 0.519 45.494 45.100 -0.208 0.000 0.777 331 G HN 0.315 nan 8.290 nan 0.000 0.539 332 K N 0.214 120.545 120.400 -0.115 0.000 2.211 332 K HA 0.039 4.359 4.320 0.001 0.000 0.203 332 K C 2.356 178.856 176.600 -0.167 0.000 1.050 332 K CA 0.656 56.880 56.287 -0.104 0.000 0.945 332 K CB -0.103 32.367 32.500 -0.051 0.000 0.732 332 K HN 0.234 nan 8.250 nan 0.000 0.451 333 V N 1.238 121.000 119.914 -0.254 0.000 2.548 333 V HA -0.166 3.954 4.120 0.001 0.000 0.249 333 V C 1.994 177.867 176.094 -0.369 0.000 1.055 333 V CA 1.155 63.275 62.300 -0.301 0.000 1.065 333 V CB -0.234 31.362 31.823 -0.378 0.000 0.681 333 V HN 0.154 nan 8.190 nan 0.000 0.462 334 L N -0.567 120.367 121.223 -0.482 0.000 2.109 334 L HA -0.009 4.331 4.340 0.001 0.000 0.207 334 L C 2.418 179.139 176.870 -0.248 0.000 1.086 334 L CA 1.690 56.269 54.840 -0.436 0.000 0.760 334 L CB -0.587 41.133 42.059 -0.564 0.000 0.910 334 L HN 0.210 nan 8.230 nan 0.000 0.437 335 E N -0.257 119.827 120.200 -0.194 0.000 2.230 335 E HA -0.144 4.206 4.350 0.001 0.000 0.192 335 E C 1.963 178.503 176.600 -0.099 0.000 0.987 335 E CA 0.665 56.994 56.400 -0.118 0.000 0.841 335 E CB 0.189 29.841 29.700 -0.079 0.000 0.783 335 E HN 0.695 nan 8.360 nan 0.000 0.481 336 E N -0.152 119.981 120.200 -0.111 0.000 2.274 336 E HA -0.085 4.265 4.350 0.001 0.000 0.194 336 E C 1.632 178.179 176.600 -0.089 0.000 0.996 336 E CA 0.498 56.846 56.400 -0.088 0.000 0.840 336 E CB -0.152 29.497 29.700 -0.085 0.000 0.772 336 E HN 0.005 nan 8.360 nan 0.000 0.491 337 R N 0.429 120.861 120.500 -0.114 0.000 2.310 337 R HA 0.137 4.477 4.340 0.001 0.000 0.202 337 R C 0.192 176.440 176.300 -0.088 0.000 0.933 337 R CA 0.243 56.280 56.100 -0.104 0.000 1.054 337 R CB -0.065 30.154 30.300 -0.134 0.000 0.985 337 R HN 0.199 nan 8.270 nan 0.000 0.489 338 N N 0.025 118.675 118.700 -0.083 0.000 2.753 338 N HA -0.199 4.542 4.740 0.001 0.000 0.251 338 N C -0.121 175.349 175.510 -0.068 0.000 1.097 338 N CA 0.579 53.590 53.050 -0.065 0.000 0.786 338 N CB -0.697 37.761 38.487 -0.049 0.000 1.137 338 N HN 0.127 nan 8.380 nan 0.000 0.566 339 L N 0.533 121.700 121.223 -0.093 0.000 2.675 339 L HA 0.247 4.587 4.340 0.001 0.000 0.239 339 L C 1.064 177.885 176.870 -0.082 0.000 1.151 339 L CA 1.013 55.797 54.840 -0.093 0.000 0.905 339 L CB -0.240 41.741 42.059 -0.129 0.000 1.057 339 L HN 0.207 nan 8.230 nan 0.000 0.435 340 L N 0.000 121.182 121.223 -0.069 0.000 2.949 340 L HA 0.000 4.340 4.340 0.001 0.000 0.249 340 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 340 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502