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 2gr9_1_A DATA FIRST_RESID -1 DATA SEQUENCE RGMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.271 176.300 -0.048 0.000 0.893 -1 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 -1 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 0 G N 1.599 110.368 108.800 -0.052 0.000 3.284 0 G HA2 0.164 4.124 3.960 -0.000 0.000 0.236 0 G HA3 0.164 4.124 3.960 -0.000 0.000 0.236 0 G C 0.441 175.298 174.900 -0.072 0.000 1.158 0 G CA -0.305 44.763 45.100 -0.053 0.000 0.774 0 G HN -0.025 nan 8.290 nan 0.000 0.545 1 M N 1.438 120.990 119.600 -0.080 0.000 2.245 1 M HA 0.406 4.886 4.480 -0.000 0.000 0.330 1 M C -0.677 175.558 176.300 -0.108 0.000 1.098 1 M CA 0.593 55.835 55.300 -0.096 0.000 1.172 1 M CB 0.715 33.253 32.600 -0.103 0.000 1.467 1 M HN 0.016 nan 8.290 nan 0.000 0.454 2 S N 2.429 118.060 115.700 -0.114 0.000 2.564 2 S HA 0.781 5.250 4.470 -0.000 0.000 0.274 2 S C -1.385 173.182 174.600 -0.055 0.000 1.124 2 S CA -0.862 57.272 58.200 -0.109 0.000 0.869 2 S CB 2.284 65.335 63.200 -0.248 0.000 1.105 2 S HN 0.619 nan 8.310 nan 0.000 0.472 3 V N 0.834 120.770 119.914 0.037 0.000 2.925 3 V HA 0.930 5.050 4.120 -0.000 0.000 0.311 3 V C 0.238 176.396 176.094 0.107 0.000 1.104 3 V CA -0.468 61.847 62.300 0.024 0.000 0.954 3 V CB 2.255 34.085 31.823 0.011 0.000 1.022 3 V HN 1.058 nan 8.190 nan 0.000 0.427 4 G N 1.365 110.158 108.800 -0.012 0.000 2.619 4 G HA2 0.754 4.714 3.960 -0.000 0.000 0.296 4 G HA3 0.754 4.714 3.960 -0.000 0.000 0.296 4 G C -1.889 172.924 174.900 -0.146 0.000 1.334 4 G CA -0.466 44.651 45.100 0.028 0.000 0.934 4 G HN 0.354 nan 8.290 nan 0.000 0.476 5 F N 1.607 121.665 119.950 0.180 0.000 2.434 5 F HA 0.345 4.872 4.527 -0.000 0.000 0.355 5 F C 1.229 177.090 175.800 0.102 0.000 1.115 5 F CA -1.003 57.103 58.000 0.177 0.000 1.010 5 F CB 1.848 40.918 39.000 0.117 0.000 1.234 5 F HN 0.177 nan 8.300 nan 0.000 0.439 6 I N 1.843 122.535 120.570 0.204 0.000 3.010 6 I HA -0.091 4.079 4.170 -0.000 0.000 0.271 6 I C 1.538 177.737 176.117 0.137 0.000 1.293 6 I CA 0.787 62.164 61.300 0.128 0.000 1.452 6 I CB -1.542 36.502 38.000 0.073 0.000 1.082 6 I HN 0.675 nan 8.210 nan 0.000 0.484 7 G N -0.593 108.323 108.800 0.193 0.000 3.271 7 G HA2 0.716 4.676 3.960 -0.000 0.000 0.174 7 G HA3 0.716 4.676 3.960 -0.000 0.000 0.174 7 G C -0.264 174.701 174.900 0.110 0.000 1.385 7 G CA 0.586 45.768 45.100 0.137 0.000 0.979 7 G HN 0.455 nan 8.290 nan 0.000 0.610 8 A N -4.077 118.779 122.820 0.059 0.000 4.628 8 A HA 0.694 5.014 4.320 -0.000 0.000 0.224 8 A C 0.732 178.302 177.584 -0.023 0.000 0.942 8 A CA 0.942 52.976 52.037 -0.006 0.000 0.596 8 A CB -0.601 18.398 19.000 -0.002 0.000 1.882 8 A HN 2.675 nan 8.150 nan 0.000 0.941 9 G N -1.563 107.217 108.800 -0.033 0.000 2.525 9 G HA2 0.001 3.961 3.960 -0.000 0.000 0.248 9 G HA3 0.001 3.961 3.960 -0.000 0.000 0.248 9 G C 0.545 175.434 174.900 -0.019 0.000 1.238 9 G CA 0.934 46.015 45.100 -0.032 0.000 0.926 9 G HN 1.286 nan 8.290 nan 0.000 0.574 10 Q N -0.460 119.340 119.800 -0.001 0.000 1.916 10 Q HA 0.109 4.449 4.340 -0.000 0.000 0.203 10 Q C 2.987 178.999 176.000 0.019 0.000 0.983 10 Q CA 1.555 57.384 55.803 0.044 0.000 0.846 10 Q CB -0.921 27.840 28.738 0.038 0.000 0.909 10 Q HN 0.648 nan 8.270 nan 0.000 0.427 11 L N 0.578 121.789 121.223 -0.021 0.000 2.123 11 L HA -0.328 4.012 4.340 -0.000 0.000 0.217 11 L C 2.218 178.969 176.870 -0.198 0.000 1.081 11 L CA 1.632 56.427 54.840 -0.074 0.000 0.772 11 L CB -0.444 41.600 42.059 -0.024 0.000 0.890 11 L HN 0.288 nan 8.230 nan 0.000 0.437 12 A N -0.502 122.178 122.820 -0.233 0.000 1.828 12 A HA -0.306 4.014 4.320 -0.000 0.000 0.215 12 A C 2.074 179.273 177.584 -0.642 0.000 1.203 12 A CA 1.731 53.388 52.037 -0.633 0.000 0.614 12 A CB -1.194 17.540 19.000 -0.444 0.000 0.844 12 A HN 0.485 nan 8.150 nan 0.000 0.445 13 F N 1.292 120.983 119.950 -0.432 0.000 2.115 13 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 13 F C 2.426 178.049 175.800 -0.294 0.000 1.092 13 F CA 1.224 59.036 58.000 -0.313 0.000 1.245 13 F CB -0.671 38.214 39.000 -0.192 0.000 0.995 13 F HN 0.289 nan 8.300 nan 0.000 0.481 14 A N 0.958 123.565 122.820 -0.356 0.000 1.842 14 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 14 A C 2.329 179.591 177.584 -0.537 0.000 1.206 14 A CA 2.215 54.003 52.037 -0.415 0.000 0.630 14 A CB -1.382 17.485 19.000 -0.223 0.000 0.839 14 A HN 0.471 nan 8.150 nan 0.000 0.447 15 L N -0.706 120.178 121.223 -0.565 0.000 1.997 15 L HA -0.290 4.050 4.340 -0.000 0.000 0.216 15 L C 3.127 179.534 176.870 -0.772 0.000 1.074 15 L CA 1.533 55.871 54.840 -0.835 0.000 0.763 15 L CB -0.835 40.793 42.059 -0.717 0.000 0.890 15 L HN 0.486 nan 8.230 nan 0.000 0.434 16 A N 0.045 122.547 122.820 -0.529 0.000 1.903 16 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 16 A C 2.320 179.769 177.584 -0.224 0.000 1.191 16 A CA 2.497 54.402 52.037 -0.220 0.000 0.638 16 A CB -0.538 18.280 19.000 -0.304 0.000 0.823 16 A HN 0.307 nan 8.150 nan 0.000 0.451 17 K N -0.434 119.685 120.400 -0.468 0.000 2.025 17 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 17 K C 2.005 178.446 176.600 -0.265 0.000 1.049 17 K CA 1.775 57.800 56.287 -0.436 0.000 0.933 17 K CB -1.080 30.940 32.500 -0.800 0.000 0.714 17 K HN 0.302 nan 8.250 nan 0.000 0.438 18 G N -0.024 108.577 108.800 -0.331 0.000 2.459 18 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 18 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 18 G C 1.567 176.437 174.900 -0.051 0.000 1.183 18 G CA 0.985 45.951 45.100 -0.224 0.000 0.776 18 G HN 0.357 nan 8.290 nan 0.000 0.552 19 F N 1.714 121.631 119.950 -0.054 0.000 2.043 19 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 19 F C 3.355 179.152 175.800 -0.006 0.000 1.121 19 F CA 1.597 59.593 58.000 -0.008 0.000 1.199 19 F CB -0.744 38.277 39.000 0.035 0.000 0.968 19 F HN 0.232 nan 8.300 nan 0.000 0.478 20 T N -0.768 113.899 114.554 0.188 0.000 2.635 20 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 20 T C 2.016 176.759 174.700 0.072 0.000 1.040 20 T CA 1.158 63.322 62.100 0.106 0.000 1.156 20 T CB -1.107 67.802 68.868 0.068 0.000 0.863 20 T HN 0.305 nan 8.240 nan 0.000 0.430 21 A N 2.325 125.169 122.820 0.039 0.000 1.883 21 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 21 A C 2.781 180.391 177.584 0.043 0.000 1.186 21 A CA 2.131 54.184 52.037 0.025 0.000 0.624 21 A CB -1.447 17.549 19.000 -0.007 0.000 0.822 21 A HN 0.810 nan 8.150 nan 0.000 0.444 22 A N -1.549 121.310 122.820 0.066 0.000 2.225 22 A HA 0.306 4.626 4.320 -0.000 0.000 0.215 22 A C 1.960 179.583 177.584 0.065 0.000 1.164 22 A CA 1.488 53.570 52.037 0.075 0.000 0.710 22 A CB -1.308 17.765 19.000 0.121 0.000 0.780 22 A HN 2.079 nan 8.150 nan 0.000 0.473 23 G N -2.021 106.817 108.800 0.064 0.000 2.198 23 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 23 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 23 G C 0.689 175.611 174.900 0.038 0.000 1.025 23 G CA 0.506 45.635 45.100 0.049 0.000 0.769 23 G HN 0.749 nan 8.290 nan 0.000 0.507 24 V N -1.373 118.566 119.914 0.042 0.000 2.685 24 V HA 0.295 4.414 4.120 -0.000 0.000 0.244 24 V C 1.888 177.962 176.094 -0.033 0.000 1.054 24 V CA 1.727 64.024 62.300 -0.004 0.000 1.076 24 V CB -0.038 31.765 31.823 -0.033 0.000 0.725 24 V HN 0.414 nan 8.190 nan 0.000 0.467 25 L N -0.820 120.396 121.223 -0.011 0.000 2.695 25 L HA 0.914 5.254 4.340 -0.000 0.000 0.211 25 L C -0.241 176.629 176.870 -0.001 0.000 1.839 25 L CA 0.018 54.841 54.840 -0.028 0.000 2.948 25 L CB 0.909 42.951 42.059 -0.028 0.000 2.799 25 L HN 0.171 nan 8.230 nan 0.000 0.731 26 A N -1.756 121.061 122.820 -0.005 0.000 2.573 26 A HA 0.639 4.959 4.320 -0.000 0.000 0.299 26 A C 0.323 177.916 177.584 0.015 0.000 1.060 26 A CA 0.062 52.103 52.037 0.007 0.000 0.736 26 A CB 0.071 19.021 19.000 -0.083 0.000 1.280 26 A HN 1.030 nan 8.150 nan 0.000 0.401 27 A N 1.933 124.832 122.820 0.131 0.000 1.873 27 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 27 A C 1.911 179.579 177.584 0.140 0.000 1.269 27 A CA 2.623 54.750 52.037 0.150 0.000 0.671 27 A CB -1.468 17.637 19.000 0.175 0.000 0.842 27 A HN 1.878 nan 8.150 nan 0.000 0.460 28 H N -0.501 118.625 119.070 0.092 0.000 2.456 28 H HA 0.008 4.564 4.556 -0.000 0.000 0.296 28 H C 0.904 176.327 175.328 0.160 0.000 1.079 28 H CA 1.514 57.625 56.048 0.106 0.000 1.322 28 H CB -0.488 29.325 29.762 0.085 0.000 1.388 28 H HN 0.498 nan 8.280 nan 0.000 0.538 29 K N 0.883 120.953 120.400 -0.550 0.000 2.790 29 K HA 0.300 4.620 4.320 -0.000 0.000 0.229 29 K C -0.315 176.320 176.600 0.059 0.000 1.040 29 K CA -0.013 56.117 56.287 -0.262 0.000 1.211 29 K CB 0.045 32.322 32.500 -0.373 0.000 1.002 29 K HN 0.309 nan 8.250 nan 0.000 0.479 30 I N -0.253 120.423 120.570 0.176 0.000 3.095 30 I HA 0.435 4.604 4.170 -0.000 0.000 0.310 30 I C -0.928 175.251 176.117 0.103 0.000 1.196 30 I CA -1.171 60.280 61.300 0.252 0.000 0.985 30 I CB 2.322 40.477 38.000 0.259 0.000 1.250 30 I HN -0.024 nan 8.210 nan 0.000 0.446 31 M N 3.251 122.890 119.600 0.064 0.000 2.325 31 M HA 0.764 5.244 4.480 -0.000 0.000 0.285 31 M C -2.202 174.165 176.300 0.111 0.000 1.119 31 M CA -0.255 54.968 55.300 -0.129 0.000 0.959 31 M CB 2.106 34.265 32.600 -0.735 0.000 1.737 31 M HN 0.738 nan 8.290 nan 0.000 0.486 32 A N 2.505 125.392 122.820 0.112 0.000 2.414 32 A HA 0.833 5.153 4.320 -0.000 0.000 0.306 32 A C -0.770 176.860 177.584 0.076 0.000 1.054 32 A CA -0.602 51.536 52.037 0.168 0.000 0.724 32 A CB 1.572 20.668 19.000 0.161 0.000 1.267 32 A HN 0.848 nan 8.150 nan 0.000 0.418 33 S N 1.214 116.962 115.700 0.080 0.000 2.499 33 S HA 0.496 4.966 4.470 -0.000 0.000 0.279 33 S C 0.236 174.848 174.600 0.019 0.000 1.219 33 S CA 0.056 58.279 58.200 0.038 0.000 1.062 33 S CB 1.052 64.280 63.200 0.046 0.000 0.978 33 S HN 1.509 nan 8.310 nan 0.000 0.489 34 S N 1.622 117.315 115.700 -0.011 0.000 3.489 34 S HA 0.350 4.820 4.470 -0.000 0.000 0.227 34 S C -2.837 171.743 174.600 -0.033 0.000 1.360 34 S CA -1.333 56.854 58.200 -0.022 0.000 0.934 34 S CB -0.514 62.667 63.200 -0.032 0.000 1.410 34 S HN 0.519 nan 8.310 nan 0.000 0.483 35 P HA 0.276 nan 4.420 nan 0.000 0.267 35 P C 0.408 177.694 177.300 -0.023 0.000 1.328 35 P CA 0.615 63.702 63.100 -0.021 0.000 0.990 35 P CB 0.342 32.039 31.700 -0.003 0.000 1.168 36 D N 2.097 122.477 120.400 -0.032 0.000 2.933 36 D HA -0.168 4.472 4.640 -0.000 0.000 0.231 36 D C 0.064 176.345 176.300 -0.031 0.000 1.041 36 D CA 0.920 54.903 54.000 -0.028 0.000 1.975 36 D CB -0.953 39.834 40.800 -0.021 0.000 1.303 36 D HN 0.426 nan 8.370 nan 0.000 0.595 37 M N 0.710 120.291 119.600 -0.032 0.000 4.045 37 M HA -0.098 4.382 4.480 -0.000 0.000 0.157 37 M C -1.744 174.533 176.300 -0.040 0.000 1.532 37 M CA 0.315 55.593 55.300 -0.036 0.000 1.096 37 M CB -0.313 32.265 32.600 -0.036 0.000 1.346 37 M HN 0.020 nan 8.290 nan 0.000 0.193 38 D N 5.984 126.356 120.400 -0.047 0.000 2.518 38 D HA 0.404 5.044 4.640 -0.000 0.000 0.230 38 D C 1.369 177.625 176.300 -0.073 0.000 1.138 38 D CA -0.437 53.530 54.000 -0.055 0.000 0.964 38 D CB 0.855 41.622 40.800 -0.055 0.000 1.011 38 D HN 0.611 nan 8.370 nan 0.000 0.517 39 L N 1.246 122.430 121.223 -0.065 0.000 2.402 39 L HA -0.465 3.874 4.340 -0.000 0.000 0.240 39 L C 2.435 179.240 176.870 -0.109 0.000 1.135 39 L CA 2.431 57.226 54.840 -0.075 0.000 0.830 39 L CB -0.907 41.114 42.059 -0.064 0.000 0.988 39 L HN 0.397 nan 8.230 nan 0.000 0.428 40 A N -1.075 121.672 122.820 -0.122 0.000 1.877 40 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 40 A C 2.051 179.479 177.584 -0.260 0.000 1.301 40 A CA 3.391 55.321 52.037 -0.178 0.000 0.699 40 A CB -1.391 17.512 19.000 -0.161 0.000 0.844 40 A HN 0.618 nan 8.150 nan 0.000 0.464 41 T N -0.485 113.925 114.554 -0.240 0.000 2.474 41 T HA -0.143 4.206 4.350 -0.000 0.000 0.254 41 T C 1.875 176.453 174.700 -0.204 0.000 1.191 41 T CA 2.135 64.072 62.100 -0.272 0.000 1.231 41 T CB -0.994 67.784 68.868 -0.150 0.000 0.865 41 T HN 0.217 nan 8.240 nan 0.000 0.398 42 V N 1.230 121.074 119.914 -0.117 0.000 2.232 42 V HA -0.281 3.839 4.120 -0.000 0.000 0.254 42 V C 2.682 178.732 176.094 -0.073 0.000 1.058 42 V CA 2.526 64.781 62.300 -0.074 0.000 1.048 42 V CB -1.266 30.524 31.823 -0.056 0.000 0.668 42 V HN 0.640 nan 8.190 nan 0.000 0.462 43 S N -0.770 114.883 115.700 -0.079 0.000 2.423 43 S HA -0.268 4.201 4.470 -0.000 0.000 0.238 43 S C 1.957 176.513 174.600 -0.074 0.000 1.028 43 S CA 1.853 60.013 58.200 -0.066 0.000 1.000 43 S CB -0.459 62.701 63.200 -0.067 0.000 0.797 43 S HN 0.698 nan 8.310 nan 0.000 0.487 44 A N 1.356 124.095 122.820 -0.135 0.000 1.841 44 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 44 A C 2.132 179.708 177.584 -0.013 0.000 1.195 44 A CA 1.518 53.464 52.037 -0.152 0.000 0.611 44 A CB -0.952 17.773 19.000 -0.458 0.000 0.835 44 A HN 0.554 nan 8.150 nan 0.000 0.443 45 L N -0.725 120.507 121.223 0.015 0.000 2.081 45 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 45 L C 2.848 179.754 176.870 0.060 0.000 1.080 45 L CA 1.610 56.507 54.840 0.095 0.000 0.754 45 L CB -0.598 41.503 42.059 0.070 0.000 0.893 45 L HN 0.371 nan 8.230 nan 0.000 0.433 46 R N 0.408 120.922 120.500 0.024 0.000 2.082 46 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 46 R C 2.318 178.638 176.300 0.033 0.000 1.136 46 R CA 1.604 57.718 56.100 0.023 0.000 0.935 46 R CB -0.378 29.924 30.300 0.004 0.000 0.842 46 R HN 0.355 nan 8.270 nan 0.000 0.430 47 K N 0.335 120.751 120.400 0.026 0.000 2.209 47 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 47 K C 2.092 178.723 176.600 0.052 0.000 1.048 47 K CA 1.137 57.443 56.287 0.031 0.000 0.940 47 K CB -0.101 32.411 32.500 0.021 0.000 0.729 47 K HN 0.222 nan 8.250 nan 0.000 0.451 48 M N -0.846 118.798 119.600 0.074 0.000 2.077 48 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 48 M C 1.196 177.546 176.300 0.083 0.000 1.070 48 M CA 2.339 57.694 55.300 0.091 0.000 1.125 48 M CB 0.244 32.920 32.600 0.126 0.000 1.339 48 M HN 0.360 nan 8.290 nan 0.000 0.409 49 G N -1.141 107.711 108.800 0.086 0.000 2.613 49 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.199 49 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.199 49 G C -0.071 174.900 174.900 0.119 0.000 0.991 49 G CA -0.073 45.087 45.100 0.100 0.000 0.756 49 G HN 0.363 nan 8.290 nan 0.000 0.515 50 V N 1.313 121.289 119.914 0.103 0.000 3.096 50 V HA 0.303 4.422 4.120 -0.000 0.000 0.306 50 V C 0.800 176.937 176.094 0.071 0.000 1.088 50 V CA 0.161 62.520 62.300 0.098 0.000 1.129 50 V CB 1.248 33.128 31.823 0.094 0.000 1.014 50 V HN 0.258 nan 8.190 nan 0.000 0.486 51 K N 3.490 123.914 120.400 0.040 0.000 2.248 51 K HA 0.557 4.877 4.320 -0.000 0.000 0.281 51 K C -1.076 175.510 176.600 -0.024 0.000 1.054 51 K CA -0.174 56.111 56.287 -0.004 0.000 0.903 51 K CB 0.725 33.182 32.500 -0.071 0.000 1.077 51 K HN 0.437 nan 8.250 nan 0.000 0.474 52 L N 2.292 123.513 121.223 -0.003 0.000 2.341 52 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 52 L C -0.015 176.851 176.870 -0.007 0.000 1.005 52 L CA -0.711 54.127 54.840 -0.002 0.000 0.818 52 L CB 1.998 44.058 42.059 0.001 0.000 1.259 52 L HN 0.566 nan 8.230 nan 0.000 0.418 53 T N 2.465 117.014 114.554 -0.008 0.000 2.893 53 T HA 0.442 4.792 4.350 -0.000 0.000 0.293 53 T C -2.051 172.613 174.700 -0.060 0.000 1.027 53 T CA -1.744 60.350 62.100 -0.010 0.000 0.988 53 T CB 2.072 70.965 68.868 0.041 0.000 1.043 53 T HN 0.380 nan 8.240 nan 0.000 0.461 54 P HA -0.029 nan 4.420 nan 0.000 0.225 54 P C -0.019 177.085 177.300 -0.326 0.000 1.148 54 P CA 0.740 63.674 63.100 -0.277 0.000 0.779 54 P CB -0.004 31.459 31.700 -0.396 0.000 0.780 55 H N 1.879 120.962 119.070 0.022 0.000 2.741 55 H HA 0.120 4.676 4.556 -0.000 0.000 0.282 55 H C 0.874 176.218 175.328 0.027 0.000 1.122 55 H CA -0.406 55.657 56.048 0.025 0.000 1.293 55 H CB -0.105 29.672 29.762 0.025 0.000 1.415 55 H HN 0.212 nan 8.280 nan 0.000 0.472 56 N N 2.597 121.363 118.700 0.110 0.000 2.747 56 N HA -0.058 4.682 4.740 -0.000 0.000 0.252 56 N C 0.347 175.904 175.510 0.079 0.000 1.352 56 N CA 0.088 53.187 53.050 0.081 0.000 0.960 56 N CB 0.199 38.723 38.487 0.062 0.000 1.303 56 N HN 0.511 nan 8.380 nan 0.000 0.518 57 K N 0.435 120.898 120.400 0.105 0.000 2.410 57 K HA 0.137 4.457 4.320 -0.000 0.000 0.204 57 K C 1.383 178.032 176.600 0.080 0.000 1.268 57 K CA -0.044 56.288 56.287 0.076 0.000 0.896 57 K CB 0.286 32.827 32.500 0.068 0.000 1.401 57 K HN 0.043 nan 8.250 nan 0.000 0.479 58 E N 1.224 121.486 120.200 0.103 0.000 2.209 58 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 58 E C 1.475 178.145 176.600 0.117 0.000 0.993 58 E CA 1.403 57.866 56.400 0.104 0.000 0.819 58 E CB -0.220 29.549 29.700 0.114 0.000 0.745 58 E HN 0.234 nan 8.360 nan 0.000 0.477 59 T N 0.986 115.595 114.554 0.092 0.000 2.708 59 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 59 T C 2.144 176.905 174.700 0.101 0.000 1.037 59 T CA 1.385 63.532 62.100 0.079 0.000 1.146 59 T CB -0.160 68.746 68.868 0.064 0.000 0.865 59 T HN 0.025 nan 8.240 nan 0.000 0.435 60 V N 1.640 121.591 119.914 0.063 0.000 2.490 60 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 60 V C 2.458 178.619 176.094 0.111 0.000 1.061 60 V CA 1.509 63.824 62.300 0.025 0.000 1.064 60 V CB -0.817 31.001 31.823 -0.008 0.000 0.670 60 V HN 0.528 nan 8.190 nan 0.000 0.461 61 Q N -0.611 119.265 119.800 0.125 0.000 2.137 61 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 61 Q C 2.292 178.374 176.000 0.137 0.000 0.960 61 Q CA 1.276 57.155 55.803 0.127 0.000 0.847 61 Q CB -0.281 28.514 28.738 0.096 0.000 0.915 61 Q HN 0.723 nan 8.270 nan 0.000 0.448 62 H N 1.015 120.119 119.070 0.055 0.000 2.555 62 H HA 0.048 4.604 4.556 -0.000 0.000 0.269 62 H C -0.104 175.246 175.328 0.038 0.000 0.988 62 H CA 0.810 56.886 56.048 0.046 0.000 1.178 62 H CB 0.372 30.164 29.762 0.051 0.000 1.373 62 H HN 0.122 nan 8.280 nan 0.000 0.588 63 S N -0.603 115.195 115.700 0.163 0.000 2.501 63 S HA 0.253 4.723 4.470 -0.000 0.000 0.301 63 S C 0.279 174.935 174.600 0.094 0.000 1.096 63 S CA -0.892 57.367 58.200 0.098 0.000 1.063 63 S CB 2.319 65.563 63.200 0.074 0.000 1.042 63 S HN 0.129 nan 8.310 nan 0.000 0.494 64 D N 0.806 121.211 120.400 0.008 0.000 2.324 64 D HA 0.144 4.784 4.640 -0.000 0.000 0.212 64 D C -0.128 176.164 176.300 -0.014 0.000 0.984 64 D CA 0.864 54.869 54.000 0.009 0.000 0.885 64 D CB 0.644 41.406 40.800 -0.063 0.000 0.996 64 D HN 0.399 nan 8.370 nan 0.000 0.505 65 V N 2.355 122.199 119.914 -0.116 0.000 2.407 65 V HA 0.291 4.410 4.120 -0.000 0.000 0.291 65 V C -0.541 175.334 176.094 -0.366 0.000 1.018 65 V CA -0.796 61.341 62.300 -0.271 0.000 0.842 65 V CB 2.282 33.893 31.823 -0.352 0.000 0.996 65 V HN -0.061 nan 8.190 nan 0.000 0.426 66 L N 5.531 126.503 121.223 -0.418 0.000 2.296 66 L HA 0.665 5.005 4.340 -0.000 0.000 0.286 66 L C -0.961 175.631 176.870 -0.464 0.000 1.023 66 L CA 0.107 54.724 54.840 -0.372 0.000 0.812 66 L CB 1.078 42.945 42.059 -0.320 0.000 1.223 66 L HN 0.472 nan 8.230 nan 0.000 0.421 67 F N 5.374 125.180 119.950 -0.240 0.000 2.427 67 F HA 0.443 4.970 4.527 -0.000 0.000 0.346 67 F C -0.170 175.616 175.800 -0.022 0.000 1.120 67 F CA -0.588 57.320 58.000 -0.153 0.000 1.033 67 F CB 1.276 40.101 39.000 -0.291 0.000 1.126 67 F HN 0.184 nan 8.300 nan 0.000 0.462 68 L N 4.600 125.937 121.223 0.190 0.000 2.288 68 L HA 0.468 4.807 4.340 -0.000 0.000 0.283 68 L C 0.229 177.214 176.870 0.192 0.000 1.072 68 L CA -0.491 54.436 54.840 0.145 0.000 0.862 68 L CB 0.718 42.826 42.059 0.081 0.000 1.245 68 L HN 0.733 nan 8.230 nan 0.000 0.432 69 A N 4.465 127.413 122.820 0.214 0.000 3.219 69 A HA 0.565 4.885 4.320 -0.000 0.000 0.314 69 A C -0.131 177.528 177.584 0.124 0.000 1.081 69 A CA -0.398 51.750 52.037 0.186 0.000 0.995 69 A CB 0.248 19.394 19.000 0.242 0.000 1.067 69 A HN 0.447 nan 8.150 nan 0.000 0.533 70 V N -2.821 117.155 119.914 0.104 0.000 3.074 70 V HA 0.599 4.718 4.120 -0.000 0.000 0.314 70 V C -0.243 175.901 176.094 0.083 0.000 1.117 70 V CA -1.572 60.777 62.300 0.082 0.000 1.014 70 V CB 1.244 33.111 31.823 0.073 0.000 1.057 70 V HN 0.460 nan 8.190 nan 0.000 0.438 71 K N 2.148 122.601 120.400 0.089 0.000 2.559 71 K HA 0.098 4.417 4.320 -0.000 0.000 0.279 71 K C -1.908 174.776 176.600 0.140 0.000 0.967 71 K CA -0.232 56.118 56.287 0.106 0.000 1.000 71 K CB 0.076 32.673 32.500 0.162 0.000 0.890 71 K HN 0.503 nan 8.250 nan 0.000 0.501 72 P HA -0.234 nan 4.420 nan 0.000 0.215 72 P C 0.882 178.278 177.300 0.161 0.000 1.157 72 P CA 1.563 64.721 63.100 0.096 0.000 0.874 72 P CB -0.086 31.640 31.700 0.042 0.000 0.790 73 H N -2.101 116.958 119.070 -0.017 0.000 2.524 73 H HA 0.119 4.674 4.556 -0.000 0.000 0.282 73 H C 1.722 176.997 175.328 -0.087 0.000 1.016 73 H CA 0.223 56.249 56.048 -0.036 0.000 1.270 73 H CB -0.785 28.936 29.762 -0.069 0.000 1.394 73 H HN 0.129 nan 8.280 nan 0.000 0.568 74 I N 0.292 120.856 120.570 -0.011 0.000 2.406 74 I HA -0.156 4.014 4.170 -0.000 0.000 0.249 74 I C 2.023 178.152 176.117 0.020 0.000 1.122 74 I CA 0.332 61.519 61.300 -0.189 0.000 1.431 74 I CB -0.109 37.839 38.000 -0.088 0.000 1.087 74 I HN 0.193 nan 8.210 nan 0.000 0.424 75 I N 1.510 122.126 120.570 0.077 0.000 2.121 75 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 75 I C -0.494 175.699 176.117 0.127 0.000 1.047 75 I CA 2.590 63.945 61.300 0.093 0.000 1.308 75 I CB -1.345 36.706 38.000 0.085 0.000 1.015 75 I HN 0.123 nan 8.210 nan 0.000 0.410 76 P HA -0.197 nan 4.420 nan 0.000 0.214 76 P C 1.543 178.982 177.300 0.232 0.000 1.163 76 P CA 1.559 64.785 63.100 0.209 0.000 0.889 76 P CB -0.214 31.656 31.700 0.283 0.000 0.790 77 F N -1.689 118.250 119.950 -0.019 0.000 2.724 77 F HA -0.080 4.446 4.527 -0.000 0.000 0.297 77 F C 1.861 177.650 175.800 -0.019 0.000 1.200 77 F CA 0.613 58.600 58.000 -0.021 0.000 1.468 77 F CB -0.764 38.208 39.000 -0.046 0.000 1.116 77 F HN -0.029 nan 8.300 nan 0.000 0.599 78 I N -1.773 118.881 120.570 0.140 0.000 3.650 78 I HA -0.017 4.153 4.170 -0.000 0.000 0.261 78 I C 2.200 178.302 176.117 -0.025 0.000 1.154 78 I CA 0.382 61.716 61.300 0.056 0.000 1.418 78 I CB -1.102 36.929 38.000 0.051 0.000 1.539 78 I HN -0.022 nan 8.210 nan 0.000 0.449 79 L N 1.262 122.465 121.223 -0.033 0.000 2.137 79 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 79 L C 1.014 177.732 176.870 -0.254 0.000 1.085 79 L CA 1.483 56.248 54.840 -0.125 0.000 0.760 79 L CB -0.473 41.550 42.059 -0.061 0.000 0.893 79 L HN 0.298 nan 8.230 nan 0.000 0.434 80 D N -0.962 119.369 120.400 -0.114 0.000 2.358 80 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 80 D C 1.467 177.757 176.300 -0.017 0.000 1.123 80 D CA 0.295 54.271 54.000 -0.039 0.000 0.833 80 D CB 0.580 41.432 40.800 0.086 0.000 0.946 80 D HN 0.446 nan 8.370 nan 0.000 0.505 81 E N 0.258 120.410 120.200 -0.081 0.000 2.536 81 E HA 0.012 4.362 4.350 -0.000 0.000 0.220 81 E C 1.064 177.630 176.600 -0.057 0.000 0.876 81 E CA -0.034 56.353 56.400 -0.022 0.000 1.190 81 E CB 0.992 30.700 29.700 0.015 0.000 1.191 81 E HN 0.006 nan 8.360 nan 0.000 0.557 82 I N -0.029 120.455 120.570 -0.143 0.000 4.244 82 I HA 0.167 4.337 4.170 -0.000 0.000 0.318 82 I C 2.220 178.184 176.117 -0.255 0.000 1.282 82 I CA 0.940 62.157 61.300 -0.138 0.000 1.276 82 I CB -0.628 37.311 38.000 -0.102 0.000 1.183 82 I HN 0.076 nan 8.210 nan 0.000 0.431 83 G N 1.910 110.391 108.800 -0.532 0.000 2.597 83 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.222 83 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.222 83 G C 1.761 176.364 174.900 -0.495 0.000 1.135 83 G CA 1.463 46.062 45.100 -0.836 0.000 0.759 83 G HN 0.446 nan 8.290 nan 0.000 0.595 84 A N 0.592 123.241 122.820 -0.284 0.000 1.908 84 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 84 A C 1.859 179.496 177.584 0.088 0.000 1.181 84 A CA 2.040 54.202 52.037 0.208 0.000 0.627 84 A CB -0.319 18.841 19.000 0.267 0.000 0.818 84 A HN 0.291 nan 8.150 nan 0.000 0.445 85 D N -0.487 119.925 120.400 0.020 0.000 2.325 85 D HA 0.177 4.817 4.640 -0.000 0.000 0.234 85 D C -0.067 176.285 176.300 0.087 0.000 1.122 85 D CA 0.180 54.208 54.000 0.047 0.000 0.850 85 D CB -0.094 40.727 40.800 0.034 0.000 0.921 85 D HN 0.417 nan 8.370 nan 0.000 0.513 86 I N 1.749 122.364 120.570 0.075 0.000 2.256 86 I HA 0.058 4.228 4.170 -0.000 0.000 0.294 86 I C 1.097 177.361 176.117 0.245 0.000 1.127 86 I CA -0.253 61.165 61.300 0.197 0.000 1.247 86 I CB 0.463 38.492 38.000 0.048 0.000 1.460 86 I HN -0.200 nan 8.210 nan 0.000 0.511 87 E N 3.726 124.047 120.200 0.202 0.000 3.473 87 E HA -0.075 4.275 4.350 -0.000 0.000 0.309 87 E C 0.696 177.226 176.600 -0.117 0.000 1.502 87 E CA -0.078 56.271 56.400 -0.086 0.000 1.525 87 E CB 0.746 30.285 29.700 -0.268 0.000 1.183 87 E HN 0.540 nan 8.360 nan 0.000 0.757 88 D N -0.520 119.777 120.400 -0.171 0.000 2.379 88 D HA -0.047 4.593 4.640 -0.000 0.000 0.218 88 D C 1.919 178.133 176.300 -0.144 0.000 1.006 88 D CA 0.186 54.126 54.000 -0.100 0.000 0.893 88 D CB 0.330 41.092 40.800 -0.064 0.000 1.019 88 D HN 0.365 nan 8.370 nan 0.000 0.503 89 R N 0.728 121.078 120.500 -0.251 0.000 2.113 89 R HA -0.186 4.154 4.340 -0.000 0.000 0.244 89 R C 0.775 176.990 176.300 -0.142 0.000 1.142 89 R CA 1.397 57.372 56.100 -0.207 0.000 0.953 89 R CB -1.337 28.818 30.300 -0.242 0.000 0.860 89 R HN 0.276 nan 8.270 nan 0.000 0.438 90 H N 0.122 119.152 119.070 -0.067 0.000 2.551 90 H HA 0.507 5.063 4.556 -0.000 0.000 0.358 90 H C -0.460 174.812 175.328 -0.094 0.000 1.151 90 H CA -1.726 54.268 56.048 -0.090 0.000 1.374 90 H CB 0.468 30.172 29.762 -0.097 0.000 1.473 90 H HN 0.054 nan 8.280 nan 0.000 0.574 91 I N 1.584 122.171 120.570 0.029 0.000 2.392 91 I HA 0.264 4.434 4.170 -0.000 0.000 0.295 91 I C -0.353 175.667 176.117 -0.161 0.000 0.985 91 I CA -0.828 60.434 61.300 -0.063 0.000 1.221 91 I CB 1.808 39.738 38.000 -0.116 0.000 1.366 91 I HN 0.411 nan 8.210 nan 0.000 0.467 92 V N 6.571 126.400 119.914 -0.142 0.000 2.347 92 V HA 0.386 4.506 4.120 -0.000 0.000 0.280 92 V C -0.323 175.674 176.094 -0.163 0.000 1.021 92 V CA -0.644 61.544 62.300 -0.185 0.000 0.847 92 V CB 1.637 33.377 31.823 -0.138 0.000 0.990 92 V HN 0.453 nan 8.190 nan 0.000 0.444 93 V N 4.355 124.123 119.914 -0.245 0.000 2.328 93 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 93 V C 0.406 176.493 176.094 -0.012 0.000 1.021 93 V CA -0.358 61.851 62.300 -0.152 0.000 0.838 93 V CB 1.560 33.206 31.823 -0.295 0.000 0.999 93 V HN 0.835 nan 8.190 nan 0.000 0.447 94 S N 3.737 119.462 115.700 0.042 0.000 2.430 94 S HA 0.194 4.664 4.470 -0.000 0.000 0.289 94 S C 0.627 175.304 174.600 0.128 0.000 1.143 94 S CA -0.476 57.774 58.200 0.083 0.000 1.067 94 S CB 0.689 63.922 63.200 0.055 0.000 0.964 94 S HN 0.805 nan 8.310 nan 0.000 0.485 95 c N 4.373 123.075 118.600 0.169 0.000 2.926 95 c HA 0.522 5.091 4.570 -0.000 0.000 0.272 95 c C 1.618 175.774 174.090 0.111 0.000 1.249 95 c CA -0.140 56.284 56.329 0.158 0.000 1.691 95 c CB -1.828 40.799 42.510 0.194 0.000 1.983 95 c HN 1.004 nan 8.230 nan 0.000 0.615 96 A N 1.431 124.312 122.820 0.101 0.000 2.561 96 A HA 0.453 4.773 4.320 -0.000 0.000 0.234 96 A C 0.635 178.258 177.584 0.065 0.000 1.055 96 A CA 0.651 52.735 52.037 0.079 0.000 0.756 96 A CB 0.098 19.145 19.000 0.078 0.000 0.986 96 A HN 0.679 nan 8.150 nan 0.000 0.505 97 A N 1.486 124.337 122.820 0.051 0.000 2.371 97 A HA 0.556 4.876 4.320 -0.000 0.000 0.257 97 A C 1.755 179.360 177.584 0.036 0.000 1.089 97 A CA 0.597 52.658 52.037 0.040 0.000 0.794 97 A CB -0.347 18.671 19.000 0.029 0.000 1.029 97 A HN 2.766 nan 8.150 nan 0.000 0.488 98 G N 0.643 109.462 108.800 0.032 0.000 2.746 98 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 98 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 98 G C 0.584 175.504 174.900 0.034 0.000 1.172 98 G CA 0.473 45.590 45.100 0.029 0.000 0.736 98 G HN 1.676 nan 8.290 nan 0.000 0.519 99 V N 3.323 123.262 119.914 0.042 0.000 2.555 99 V HA 0.228 4.348 4.120 -0.000 0.000 0.299 99 V C 1.293 177.411 176.094 0.040 0.000 1.012 99 V CA 1.192 63.520 62.300 0.046 0.000 1.180 99 V CB 0.053 31.909 31.823 0.055 0.000 0.887 99 V HN 0.495 nan 8.190 nan 0.000 0.476 100 T N 6.759 121.334 114.554 0.034 0.000 2.918 100 T HA 0.293 4.642 4.350 -0.000 0.000 0.302 100 T C 1.523 176.237 174.700 0.023 0.000 1.045 100 T CA -0.274 61.842 62.100 0.026 0.000 1.114 100 T CB 0.954 69.835 68.868 0.022 0.000 0.965 100 T HN 0.445 nan 8.240 nan 0.000 0.540 101 I N 1.473 122.052 120.570 0.015 0.000 2.179 101 I HA -0.202 3.967 4.170 -0.000 0.000 0.242 101 I C 2.764 178.881 176.117 0.001 0.000 1.088 101 I CA 1.226 62.530 61.300 0.006 0.000 1.357 101 I CB -0.576 37.420 38.000 -0.006 0.000 1.051 101 I HN 0.721 nan 8.210 nan 0.000 0.409 102 S N 1.201 116.900 115.700 -0.002 0.000 2.444 102 S HA -0.330 4.139 4.470 -0.000 0.000 0.225 102 S C 2.370 176.981 174.600 0.019 0.000 1.042 102 S CA 2.944 61.144 58.200 0.001 0.000 1.132 102 S CB -0.832 62.370 63.200 0.004 0.000 1.099 102 S HN 0.607 nan 8.310 nan 0.000 0.417 103 S N 1.400 117.116 115.700 0.026 0.000 2.434 103 S HA -0.162 4.308 4.470 -0.000 0.000 0.243 103 S C 1.836 176.462 174.600 0.043 0.000 1.045 103 S CA 1.691 59.913 58.200 0.038 0.000 1.019 103 S CB -0.882 62.343 63.200 0.042 0.000 0.811 103 S HN 0.547 nan 8.310 nan 0.000 0.485 104 I N 1.865 122.456 120.570 0.035 0.000 2.296 104 I HA 0.021 4.191 4.170 -0.000 0.000 0.242 104 I C 2.756 178.895 176.117 0.038 0.000 1.087 104 I CA 0.987 62.307 61.300 0.033 0.000 1.393 104 I CB -1.602 36.412 38.000 0.023 0.000 1.093 104 I HN 0.434 nan 8.210 nan 0.000 0.421 105 E N 1.495 121.715 120.200 0.033 0.000 2.005 105 E HA -0.208 4.141 4.350 -0.000 0.000 0.198 105 E C 0.956 177.605 176.600 0.082 0.000 1.010 105 E CA 1.133 57.566 56.400 0.055 0.000 0.825 105 E CB -0.307 29.401 29.700 0.014 0.000 0.769 105 E HN 0.392 nan 8.360 nan 0.000 0.456 106 K N 1.130 121.570 120.400 0.066 0.000 2.620 106 K HA 0.004 4.323 4.320 -0.000 0.000 0.234 106 K C 0.614 177.262 176.600 0.080 0.000 1.194 106 K CA 0.309 56.640 56.287 0.074 0.000 1.186 106 K CB 0.206 32.738 32.500 0.052 0.000 1.270 106 K HN 0.006 nan 8.250 nan 0.000 0.235 107 K N -0.081 120.384 120.400 0.107 0.000 1.602 107 K HA -0.001 4.318 4.320 -0.000 0.000 0.104 107 K C 0.559 177.276 176.600 0.194 0.000 2.223 107 K CA 0.202 56.567 56.287 0.130 0.000 1.027 107 K CB -0.068 32.487 32.500 0.092 0.000 2.408 107 K HN 0.297 nan 8.250 nan 0.000 0.369 108 L N 1.579 122.889 121.223 0.145 0.000 2.470 108 L HA 0.161 4.500 4.340 -0.000 0.000 0.219 108 L C 1.674 178.684 176.870 0.234 0.000 1.071 108 L CA 1.807 56.713 54.840 0.110 0.000 0.850 108 L CB 0.030 42.101 42.059 0.020 0.000 1.040 108 L HN 0.139 nan 8.230 nan 0.000 0.475 109 S N -0.124 115.695 115.700 0.198 0.000 2.442 109 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 109 S C 2.007 176.723 174.600 0.193 0.000 1.007 109 S CA 0.717 59.023 58.200 0.177 0.000 0.965 109 S CB -0.907 62.382 63.200 0.147 0.000 0.773 109 S HN 0.421 nan 8.310 nan 0.000 0.504 110 A N 0.148 123.113 122.820 0.241 0.000 2.272 110 A HA 0.176 4.496 4.320 -0.000 0.000 0.213 110 A C 1.034 178.565 177.584 -0.087 0.000 1.183 110 A CA 0.825 52.901 52.037 0.065 0.000 0.719 110 A CB -0.778 18.219 19.000 -0.005 0.000 0.771 110 A HN 0.623 nan 8.150 nan 0.000 0.484 111 F N -2.262 117.694 119.950 0.010 0.000 2.838 111 F HA 0.473 5.000 4.527 -0.000 0.000 0.329 111 F C 0.359 176.163 175.800 0.007 0.000 1.116 111 F CA -0.383 57.622 58.000 0.008 0.000 1.155 111 F CB 0.510 39.518 39.000 0.014 0.000 1.106 111 F HN 0.079 nan 8.300 nan 0.000 0.538 112 R N -0.363 120.247 120.500 0.185 0.000 2.644 112 R HA 0.403 4.742 4.340 -0.000 0.000 0.257 112 R C -2.526 173.796 176.300 0.036 0.000 1.082 112 R CA -1.155 55.002 56.100 0.095 0.000 0.927 112 R CB 1.081 31.439 30.300 0.097 0.000 1.258 112 R HN -0.274 nan 8.270 nan 0.000 0.459 113 P HA -0.021 nan 4.420 nan 0.000 0.214 113 P C -0.737 176.458 177.300 -0.175 0.000 1.163 113 P CA 1.480 64.539 63.100 -0.069 0.000 0.889 113 P CB 0.332 31.990 31.700 -0.070 0.000 0.790 114 A N -1.011 121.680 122.820 -0.215 0.000 2.569 114 A HA 0.490 4.809 4.320 -0.000 0.000 0.282 114 A C -2.767 174.758 177.584 -0.098 0.000 1.165 114 A CA -1.247 50.500 52.037 -0.483 0.000 0.747 114 A CB 0.667 19.269 19.000 -0.663 0.000 1.215 114 A HN -0.041 nan 8.150 nan 0.000 0.431 115 P HA 0.400 nan 4.420 nan 0.000 0.284 115 P C -0.819 176.593 177.300 0.187 0.000 1.253 115 P CA -0.316 62.872 63.100 0.147 0.000 0.800 115 P CB 1.089 32.869 31.700 0.134 0.000 0.961 116 R N 1.387 121.951 120.500 0.106 0.000 2.198 116 R HA 0.561 4.901 4.340 -0.000 0.000 0.339 116 R C -0.433 175.883 176.300 0.027 0.000 1.020 116 R CA -0.674 55.472 56.100 0.076 0.000 0.864 116 R CB 1.046 31.374 30.300 0.047 0.000 1.105 116 R HN 0.281 nan 8.270 nan 0.000 0.463 117 V N 5.750 125.673 119.914 0.016 0.000 2.841 117 V HA 0.621 4.741 4.120 -0.000 0.000 0.310 117 V C -1.067 175.024 176.094 -0.006 0.000 1.090 117 V CA -0.821 61.472 62.300 -0.012 0.000 0.930 117 V CB 2.128 33.948 31.823 -0.006 0.000 1.014 117 V HN 0.673 nan 8.190 nan 0.000 0.425 118 I N 2.989 123.554 120.570 -0.007 0.000 2.582 118 I HA 0.672 4.842 4.170 -0.000 0.000 0.292 118 I C -0.518 175.634 176.117 0.059 0.000 1.066 118 I CA -0.955 60.370 61.300 0.041 0.000 1.053 118 I CB 1.940 39.972 38.000 0.053 0.000 1.241 118 I HN 0.586 nan 8.210 nan 0.000 0.421 119 R N 4.354 124.907 120.500 0.089 0.000 2.254 119 R HA 0.555 4.895 4.340 -0.000 0.000 0.318 119 R C -0.710 175.676 176.300 0.143 0.000 1.031 119 R CA -0.313 55.841 56.100 0.091 0.000 0.905 119 R CB 1.230 31.567 30.300 0.062 0.000 1.050 119 R HN 0.978 nan 8.270 nan 0.000 0.456 120 c N 5.498 124.186 118.600 0.147 0.000 2.399 120 c HA 0.767 5.337 4.570 -0.000 0.000 0.348 120 c C -0.806 173.367 174.090 0.138 0.000 1.183 120 c CA -0.788 55.650 56.329 0.181 0.000 2.023 120 c CB 1.537 44.180 42.510 0.222 0.000 2.361 120 c HN 0.813 nan 8.230 nan 0.000 0.521 121 M N 4.558 124.238 119.600 0.133 0.000 2.213 121 M HA 0.394 4.874 4.480 -0.000 0.000 0.243 121 M C -0.519 175.832 176.300 0.085 0.000 0.979 121 M CA 0.114 55.469 55.300 0.092 0.000 1.037 121 M CB 0.809 33.452 32.600 0.072 0.000 2.200 121 M HN 1.046 nan 8.290 nan 0.000 0.465 122 T N 3.292 117.883 114.554 0.062 0.000 2.762 122 T HA 0.789 5.139 4.350 -0.000 0.000 0.272 122 T C -0.536 174.167 174.700 0.005 0.000 0.982 122 T CA -0.727 61.395 62.100 0.037 0.000 1.013 122 T CB 1.978 70.856 68.868 0.016 0.000 1.309 122 T HN 0.740 nan 8.240 nan 0.000 0.572 123 N N -1.456 117.233 118.700 -0.017 0.000 2.525 123 N HA 0.288 5.028 4.740 -0.000 0.000 0.270 123 N C 0.709 176.196 175.510 -0.038 0.000 1.321 123 N CA -0.749 52.281 53.050 -0.033 0.000 0.797 123 N CB 1.421 39.873 38.487 -0.058 0.000 1.529 123 N HN 0.515 nan 8.380 nan 0.000 0.491 124 T N -2.055 112.490 114.554 -0.015 0.000 2.685 124 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 124 T C -0.786 173.909 174.700 -0.009 0.000 1.034 124 T CA 1.383 63.486 62.100 0.005 0.000 1.149 124 T CB -1.696 67.227 68.868 0.093 0.000 0.860 124 T HN 0.537 nan 8.240 nan 0.000 0.449 125 P HA -0.042 nan 4.420 nan 0.000 0.223 125 P C 1.527 178.804 177.300 -0.037 0.000 1.140 125 P CA 0.387 63.488 63.100 0.001 0.000 0.783 125 P CB -0.368 31.323 31.700 -0.016 0.000 0.759 126 V N 0.264 120.133 119.914 -0.076 0.000 2.688 126 V HA -0.192 3.927 4.120 -0.000 0.000 0.256 126 V C 2.491 178.486 176.094 -0.164 0.000 1.084 126 V CA 1.452 63.676 62.300 -0.127 0.000 1.103 126 V CB -0.863 30.840 31.823 -0.200 0.000 0.688 126 V HN -0.011 nan 8.190 nan 0.000 0.480 127 V N -0.954 118.866 119.914 -0.156 0.000 2.982 127 V HA -0.160 3.960 4.120 -0.000 0.000 0.265 127 V C 1.797 177.818 176.094 -0.121 0.000 1.122 127 V CA 1.498 63.684 62.300 -0.190 0.000 1.143 127 V CB -0.531 31.200 31.823 -0.153 0.000 0.726 127 V HN 0.422 nan 8.190 nan 0.000 0.507 128 V N -1.359 118.512 119.914 -0.072 0.000 3.949 128 V HA 0.372 4.492 4.120 -0.000 0.000 0.195 128 V C 1.285 177.365 176.094 -0.024 0.000 1.114 128 V CA 0.189 62.468 62.300 -0.035 0.000 1.384 128 V CB 0.379 32.199 31.823 -0.005 0.000 1.685 128 V HN 0.372 nan 8.190 nan 0.000 0.492 129 R N -0.403 120.093 120.500 -0.007 0.000 2.596 129 R HA 0.056 4.396 4.340 -0.000 0.000 0.077 129 R C -0.465 175.853 176.300 0.030 0.000 0.524 129 R CA 0.155 56.264 56.100 0.014 0.000 0.760 129 R CB 0.284 30.599 30.300 0.025 0.000 0.901 129 R HN 0.360 nan 8.270 nan 0.000 0.601 130 E N -0.585 119.627 120.200 0.020 0.000 2.810 130 E HA 0.172 4.522 4.350 -0.000 0.000 0.214 130 E C 0.408 177.021 176.600 0.022 0.000 0.980 130 E CA 0.096 56.513 56.400 0.029 0.000 1.159 130 E CB 1.323 31.034 29.700 0.019 0.000 1.047 130 E HN 0.452 nan 8.360 nan 0.000 0.484 131 G N 0.949 109.761 108.800 0.020 0.000 2.594 131 G HA2 0.392 4.352 3.960 -0.000 0.000 0.243 131 G HA3 0.392 4.352 3.960 -0.000 0.000 0.243 131 G C -0.256 174.691 174.900 0.078 0.000 1.229 131 G CA 0.041 45.150 45.100 0.016 0.000 0.843 131 G HN 0.132 nan 8.290 nan 0.000 0.578 132 A N 1.090 123.959 122.820 0.083 0.000 2.293 132 A HA 0.691 5.011 4.320 -0.000 0.000 0.312 132 A C 0.147 177.853 177.584 0.202 0.000 1.309 132 A CA -0.489 51.665 52.037 0.195 0.000 0.839 132 A CB 0.935 19.986 19.000 0.084 0.000 1.155 132 A HN 0.614 nan 8.150 nan 0.000 0.501 133 T N 1.701 116.397 114.554 0.237 0.000 2.823 133 T HA 0.597 4.947 4.350 -0.000 0.000 0.279 133 T C -0.425 174.355 174.700 0.134 0.000 0.998 133 T CA -0.384 61.806 62.100 0.150 0.000 0.994 133 T CB 1.512 70.445 68.868 0.110 0.000 0.960 133 T HN 0.401 nan 8.240 nan 0.000 0.448 134 V N 3.794 123.795 119.914 0.145 0.000 2.735 134 V HA 0.752 4.872 4.120 -0.000 0.000 0.310 134 V C -1.281 174.914 176.094 0.169 0.000 1.061 134 V CA -0.926 61.437 62.300 0.106 0.000 0.913 134 V CB 1.713 33.578 31.823 0.071 0.000 1.005 134 V HN 0.950 nan 8.190 nan 0.000 0.428 135 Y N 1.798 122.097 120.300 -0.002 0.000 2.625 135 Y HA 0.944 5.494 4.550 -0.000 0.000 0.338 135 Y C -0.637 175.261 175.900 -0.004 0.000 1.123 135 Y CA -1.243 56.861 58.100 0.007 0.000 1.046 135 Y CB 1.863 40.329 38.460 0.010 0.000 1.299 135 Y HN 0.763 nan 8.280 nan 0.000 0.464 136 A N 1.592 124.435 122.820 0.038 0.000 2.381 136 A HA 0.616 4.936 4.320 -0.000 0.000 0.299 136 A C -0.476 177.160 177.584 0.086 0.000 1.049 136 A CA -0.472 51.541 52.037 -0.041 0.000 0.715 136 A CB 0.677 19.655 19.000 -0.037 0.000 1.222 136 A HN 1.114 nan 8.150 nan 0.000 0.428 137 T N 1.071 115.668 114.554 0.072 0.000 2.901 137 T HA 0.515 4.865 4.350 -0.000 0.000 0.301 137 T C 0.943 175.654 174.700 0.019 0.000 1.012 137 T CA 0.194 62.344 62.100 0.083 0.000 1.135 137 T CB 1.019 69.933 68.868 0.077 0.000 0.936 137 T HN 1.255 nan 8.240 nan 0.000 0.539 138 G N 1.967 110.770 108.800 0.005 0.000 2.466 138 G HA2 0.315 4.275 3.960 -0.000 0.000 0.279 138 G HA3 0.315 4.275 3.960 -0.000 0.000 0.279 138 G C 1.133 175.981 174.900 -0.086 0.000 1.410 138 G CA 0.090 45.162 45.100 -0.047 0.000 1.065 138 G HN 0.948 nan 8.290 nan 0.000 0.547 139 T N -3.187 111.245 114.554 -0.204 0.000 3.031 139 T HA 0.053 4.403 4.350 -0.000 0.000 0.254 139 T C 1.119 175.712 174.700 -0.178 0.000 1.060 139 T CA 0.782 62.737 62.100 -0.242 0.000 1.135 139 T CB -0.035 68.612 68.868 -0.369 0.000 0.896 139 T HN 0.412 nan 8.240 nan 0.000 0.472 140 H N 1.950 121.027 119.070 0.012 0.000 2.655 140 H HA 0.722 5.277 4.556 -0.000 0.000 0.309 140 H C -0.063 175.268 175.328 0.006 0.000 1.180 140 H CA -0.835 55.218 56.048 0.009 0.000 1.087 140 H CB -0.651 29.118 29.762 0.011 0.000 1.494 140 H HN 0.461 nan 8.280 nan 0.000 0.515 141 A N 1.477 124.337 122.820 0.066 0.000 2.267 141 A HA 0.339 4.659 4.320 -0.000 0.000 0.315 141 A C 0.226 177.831 177.584 0.035 0.000 1.297 141 A CA -0.727 51.335 52.037 0.042 0.000 0.865 141 A CB 0.816 19.831 19.000 0.026 0.000 1.165 141 A HN 0.332 nan 8.150 nan 0.000 0.513 142 Q N 1.162 120.979 119.800 0.029 0.000 2.394 142 Q HA 0.198 4.538 4.340 -0.000 0.000 0.248 142 Q C 0.889 176.898 176.000 0.015 0.000 0.992 142 Q CA -0.453 55.361 55.803 0.019 0.000 0.888 142 Q CB 1.235 29.979 28.738 0.011 0.000 1.257 142 Q HN 0.549 nan 8.270 nan 0.000 0.462 143 V N 1.670 121.592 119.914 0.014 0.000 3.284 143 V HA -0.219 3.900 4.120 -0.000 0.000 0.273 143 V C 0.763 176.861 176.094 0.005 0.000 1.178 143 V CA 1.657 63.965 62.300 0.014 0.000 1.177 143 V CB -0.772 31.058 31.823 0.012 0.000 0.793 143 V HN 0.699 nan 8.190 nan 0.000 0.536 144 E N -0.761 119.437 120.200 -0.004 0.000 2.472 144 E HA 0.006 4.355 4.350 -0.000 0.000 0.196 144 E C 1.425 178.007 176.600 -0.030 0.000 1.033 144 E CA 0.192 56.582 56.400 -0.017 0.000 0.886 144 E CB -0.001 29.687 29.700 -0.019 0.000 0.944 144 E HN 0.551 nan 8.360 nan 0.000 0.492 145 D N -0.024 120.361 120.400 -0.025 0.000 2.269 145 D HA 0.005 4.645 4.640 -0.000 0.000 0.220 145 D C 2.050 178.311 176.300 -0.066 0.000 0.962 145 D CA 1.116 55.087 54.000 -0.047 0.000 0.884 145 D CB -0.414 40.366 40.800 -0.033 0.000 1.023 145 D HN 0.278 nan 8.370 nan 0.000 0.484 146 G N 1.542 110.332 108.800 -0.017 0.000 2.442 146 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 146 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 146 G C 1.623 176.481 174.900 -0.070 0.000 1.141 146 G CA 0.814 45.918 45.100 0.006 0.000 0.763 146 G HN 0.195 nan 8.290 nan 0.000 0.554 147 R N 0.007 120.485 120.500 -0.037 0.000 2.088 147 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 147 R C 2.480 178.725 176.300 -0.090 0.000 1.136 147 R CA 1.444 57.516 56.100 -0.046 0.000 0.926 147 R CB -0.706 29.576 30.300 -0.029 0.000 0.837 147 R HN 0.347 nan 8.270 nan 0.000 0.429 148 L N 0.715 121.881 121.223 -0.095 0.000 2.021 148 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 148 L C 2.675 179.452 176.870 -0.155 0.000 1.074 148 L CA 2.041 56.813 54.840 -0.113 0.000 0.760 148 L CB -0.290 41.702 42.059 -0.113 0.000 0.889 148 L HN 0.444 nan 8.230 nan 0.000 0.433 149 M N -0.101 119.369 119.600 -0.216 0.000 2.091 149 M HA -0.253 4.227 4.480 -0.000 0.000 0.259 149 M C 2.035 178.127 176.300 -0.346 0.000 1.076 149 M CA 1.870 56.978 55.300 -0.320 0.000 1.111 149 M CB -0.718 31.573 32.600 -0.516 0.000 1.291 149 M HN 0.067 nan 8.290 nan 0.000 0.417 150 E N -0.154 119.783 120.200 -0.439 0.000 2.394 150 E HA -0.272 4.077 4.350 -0.000 0.000 0.202 150 E C 1.783 178.316 176.600 -0.112 0.000 1.029 150 E CA 1.304 57.553 56.400 -0.251 0.000 0.855 150 E CB -0.110 29.562 29.700 -0.046 0.000 0.770 150 E HN 0.738 nan 8.360 nan 0.000 0.527 151 Q N -0.677 119.059 119.800 -0.105 0.000 2.442 151 Q HA -0.018 4.321 4.340 -0.000 0.000 0.228 151 Q C 2.114 178.090 176.000 -0.039 0.000 0.902 151 Q CA -0.123 55.646 55.803 -0.057 0.000 0.933 151 Q CB 0.153 28.858 28.738 -0.056 0.000 1.071 151 Q HN 0.176 nan 8.270 nan 0.000 0.562 152 L N 0.855 122.039 121.223 -0.064 0.000 2.093 152 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 152 L C 1.741 178.681 176.870 0.118 0.000 1.085 152 L CA 1.592 56.396 54.840 -0.059 0.000 0.755 152 L CB -0.252 41.722 42.059 -0.141 0.000 0.904 152 L HN 0.268 nan 8.230 nan 0.000 0.435 153 L N -1.792 119.500 121.223 0.115 0.000 2.127 153 L HA -0.055 4.285 4.340 -0.000 0.000 0.203 153 L C 2.300 179.237 176.870 0.111 0.000 1.080 153 L CA 0.856 55.806 54.840 0.184 0.000 0.768 153 L CB -0.546 41.576 42.059 0.106 0.000 0.924 153 L HN 0.103 nan 8.230 nan 0.000 0.444 154 S N -0.031 115.693 115.700 0.041 0.000 2.528 154 S HA -0.142 4.328 4.470 -0.000 0.000 0.244 154 S C 2.032 176.668 174.600 0.060 0.000 0.982 154 S CA 1.324 59.542 58.200 0.030 0.000 0.953 154 S CB -0.249 62.950 63.200 -0.002 0.000 0.754 154 S HN 0.592 nan 8.310 nan 0.000 0.529 155 S N -0.119 115.636 115.700 0.090 0.000 2.527 155 S HA 0.100 4.570 4.470 -0.000 0.000 0.222 155 S C 1.122 175.792 174.600 0.117 0.000 0.985 155 S CA 0.230 58.490 58.200 0.101 0.000 0.921 155 S CB 0.142 63.411 63.200 0.115 0.000 0.772 155 S HN 0.280 nan 8.310 nan 0.000 0.529 156 V N 0.195 120.181 119.914 0.119 0.000 3.398 156 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 156 V C 0.957 177.074 176.094 0.039 0.000 1.496 156 V CA 0.298 62.634 62.300 0.060 0.000 1.044 156 V CB 0.063 31.884 31.823 -0.004 0.000 0.880 156 V HN 0.729 nan 8.190 nan 0.000 0.443 157 G N -0.257 108.586 108.800 0.072 0.000 2.485 157 G HA2 0.292 4.252 3.960 -0.000 0.000 0.182 157 G HA3 0.292 4.252 3.960 -0.000 0.000 0.182 157 G C -1.726 173.269 174.900 0.158 0.000 1.172 157 G CA -0.340 44.820 45.100 0.100 0.000 0.996 157 G HN -0.068 nan 8.290 nan 0.000 0.496 158 F N 0.202 120.168 119.950 0.028 0.000 2.403 158 F HA 0.806 5.333 4.527 -0.000 0.000 0.326 158 F C -0.097 175.741 175.800 0.063 0.000 1.081 158 F CA -1.070 56.951 58.000 0.035 0.000 1.041 158 F CB 1.911 40.922 39.000 0.019 0.000 1.234 158 F HN 0.608 nan 8.300 nan 0.000 0.503 159 C N 2.904 121.637 119.300 -0.946 0.000 3.090 159 C HA 0.757 5.216 4.460 -0.000 0.000 0.347 159 C C -1.379 173.209 174.990 -0.670 0.000 1.147 159 C CA -0.039 58.640 59.018 -0.566 0.000 1.305 159 C CB 1.069 28.718 27.740 -0.152 0.000 1.692 159 C HN 1.009 nan 8.230 nan 0.000 0.506 160 T N 3.361 117.720 114.554 -0.324 0.000 3.047 160 T HA 0.252 4.601 4.350 -0.000 0.000 0.340 160 T C -1.346 173.093 174.700 -0.435 0.000 1.421 160 T CA -0.620 61.321 62.100 -0.265 0.000 1.090 160 T CB 1.464 70.167 68.868 -0.276 0.000 1.292 160 T HN 0.732 nan 8.240 nan 0.000 0.480 161 E N 1.250 121.118 120.200 -0.554 0.000 2.384 161 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 161 E C -0.792 175.550 176.600 -0.429 0.000 1.012 161 E CA -0.184 55.710 56.400 -0.843 0.000 0.901 161 E CB 0.813 30.241 29.700 -0.453 0.000 0.967 161 E HN 0.225 nan 8.360 nan 0.000 0.435 162 V N 3.067 122.750 119.914 -0.384 0.000 2.777 162 V HA 0.052 4.172 4.120 -0.000 0.000 0.306 162 V C -0.359 175.653 176.094 -0.137 0.000 1.112 162 V CA -0.807 61.381 62.300 -0.187 0.000 0.917 162 V CB 1.926 33.676 31.823 -0.121 0.000 1.018 162 V HN 0.691 nan 8.190 nan 0.000 0.426 163 E N 3.074 123.220 120.200 -0.090 0.000 2.311 163 E HA -0.038 4.312 4.350 -0.000 0.000 0.247 163 E C 1.300 177.873 176.600 -0.045 0.000 1.215 163 E CA 0.393 56.756 56.400 -0.062 0.000 0.957 163 E CB 0.174 29.847 29.700 -0.044 0.000 1.020 163 E HN 0.740 nan 8.360 nan 0.000 0.461 164 E N 3.140 123.315 120.200 -0.042 0.000 2.451 164 E HA -0.401 3.949 4.350 -0.000 0.000 0.241 164 E C 1.235 177.827 176.600 -0.013 0.000 1.139 164 E CA 2.164 58.551 56.400 -0.022 0.000 1.034 164 E CB 0.007 29.698 29.700 -0.014 0.000 0.867 164 E HN 0.764 nan 8.360 nan 0.000 0.459 165 D N -0.199 120.193 120.400 -0.014 0.000 2.311 165 D HA -0.191 4.449 4.640 -0.000 0.000 0.212 165 D C 1.901 178.197 176.300 -0.006 0.000 0.972 165 D CA 0.926 54.922 54.000 -0.008 0.000 0.887 165 D CB -0.450 40.345 40.800 -0.008 0.000 0.915 165 D HN 0.400 nan 8.370 nan 0.000 0.497 166 L N -0.181 121.036 121.223 -0.011 0.000 2.249 166 L HA 0.022 4.361 4.340 -0.000 0.000 0.207 166 L C 2.268 179.137 176.870 -0.002 0.000 1.090 166 L CA -0.063 54.772 54.840 -0.008 0.000 0.802 166 L CB -0.215 41.836 42.059 -0.013 0.000 0.947 166 L HN -0.079 nan 8.230 nan 0.000 0.453 167 I N 0.750 121.319 120.570 -0.002 0.000 2.462 167 I HA -0.338 3.832 4.170 -0.000 0.000 0.259 167 I C 1.824 177.949 176.117 0.013 0.000 1.156 167 I CA 1.544 62.849 61.300 0.009 0.000 1.417 167 I CB -0.988 37.020 38.000 0.014 0.000 1.088 167 I HN 0.347 nan 8.210 nan 0.000 0.442 168 D N 0.496 120.902 120.400 0.010 0.000 2.183 168 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 168 D C 2.277 178.583 176.300 0.010 0.000 0.962 168 D CA 1.278 55.285 54.000 0.011 0.000 0.849 168 D CB 0.173 40.979 40.800 0.010 0.000 0.978 168 D HN 0.319 nan 8.370 nan 0.000 0.488 169 A N 0.838 123.662 122.820 0.006 0.000 1.840 169 A HA -0.099 4.220 4.320 -0.000 0.000 0.214 169 A C 2.486 180.071 177.584 0.000 0.000 1.198 169 A CA 1.138 53.178 52.037 0.004 0.000 0.608 169 A CB -0.902 18.098 19.000 0.001 0.000 0.839 169 A HN 0.086 nan 8.150 nan 0.000 0.443 170 V N 1.225 121.140 119.914 0.001 0.000 2.311 170 V HA -0.360 3.760 4.120 -0.000 0.000 0.256 170 V C 2.841 178.928 176.094 -0.011 0.000 1.077 170 V CA 2.747 65.048 62.300 0.001 0.000 1.067 170 V CB -1.939 29.895 31.823 0.019 0.000 0.659 170 V HN 0.794 nan 8.190 nan 0.000 0.451 171 T N -0.810 113.742 114.554 -0.003 0.000 2.759 171 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 171 T C 1.941 176.624 174.700 -0.028 0.000 1.042 171 T CA 1.441 63.536 62.100 -0.009 0.000 1.140 171 T CB -0.900 67.972 68.868 0.008 0.000 0.864 171 T HN 0.564 nan 8.240 nan 0.000 0.455 172 G N 1.607 110.402 108.800 -0.008 0.000 2.453 172 G HA2 0.000 3.960 3.960 -0.000 0.000 0.215 172 G HA3 0.000 3.960 3.960 -0.000 0.000 0.215 172 G C 1.190 176.051 174.900 -0.064 0.000 1.201 172 G CA 0.715 45.825 45.100 0.016 0.000 0.784 172 G HN 0.372 nan 8.290 nan 0.000 0.545 173 L N 1.135 122.318 121.223 -0.068 0.000 1.829 173 L HA -0.002 4.338 4.340 -0.000 0.000 0.232 173 L C 3.220 179.960 176.870 -0.217 0.000 1.087 173 L CA 2.389 57.154 54.840 -0.124 0.000 0.988 173 L CB -0.909 41.107 42.059 -0.071 0.000 0.943 173 L HN 0.338 nan 8.230 nan 0.000 0.499 174 S N -0.752 114.862 115.700 -0.145 0.000 2.440 174 S HA -0.143 4.327 4.470 -0.000 0.000 0.240 174 S C 1.848 176.361 174.600 -0.145 0.000 1.014 174 S CA 1.093 59.209 58.200 -0.140 0.000 0.980 174 S CB -1.430 61.731 63.200 -0.064 0.000 0.775 174 S HN 0.642 nan 8.310 nan 0.000 0.499 175 G N 0.974 109.696 108.800 -0.129 0.000 2.464 175 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.214 175 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.214 175 G C 1.628 176.436 174.900 -0.153 0.000 1.218 175 G CA 0.838 45.878 45.100 -0.100 0.000 0.794 175 G HN 0.597 nan 8.290 nan 0.000 0.542 176 S N 0.587 116.149 115.700 -0.230 0.000 2.406 176 S HA 0.075 4.544 4.470 -0.000 0.000 0.224 176 S C 2.490 176.708 174.600 -0.636 0.000 1.030 176 S CA 0.890 58.921 58.200 -0.280 0.000 0.958 176 S CB -0.543 62.594 63.200 -0.105 0.000 0.811 176 S HN 0.590 nan 8.310 nan 0.000 0.489 177 G N 3.213 111.447 108.800 -0.943 0.000 2.816 177 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.229 177 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.229 177 G C -0.866 173.710 174.900 -0.541 0.000 1.158 177 G CA 1.656 46.205 45.100 -0.918 0.000 0.761 177 G HN 0.410 nan 8.290 nan 0.000 0.636 178 P HA -0.088 nan 4.420 nan 0.000 0.219 178 P C 1.874 178.755 177.300 -0.699 0.000 1.144 178 P CA 1.992 64.749 63.100 -0.573 0.000 0.806 178 P CB -0.170 31.259 31.700 -0.453 0.000 0.771 179 A N -2.322 120.340 122.820 -0.262 0.000 2.030 179 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 179 A C 1.924 179.637 177.584 0.214 0.000 1.164 179 A CA 0.614 52.688 52.037 0.061 0.000 0.697 179 A CB -1.378 17.729 19.000 0.180 0.000 0.827 179 A HN 0.221 nan 8.150 nan 0.000 0.457 180 Y N -0.554 119.701 120.300 -0.076 0.000 2.373 180 Y HA -0.093 4.457 4.550 -0.000 0.000 0.293 180 Y C 2.845 178.725 175.900 -0.033 0.000 1.129 180 Y CA 0.185 58.261 58.100 -0.040 0.000 1.226 180 Y CB -0.100 38.323 38.460 -0.061 0.000 1.000 180 Y HN 0.407 nan 8.280 nan 0.000 0.549 181 A N 0.590 123.436 122.820 0.044 0.000 1.843 181 A HA -0.100 4.220 4.320 -0.000 0.000 0.213 181 A C 1.926 179.559 177.584 0.083 0.000 1.202 181 A CA 0.832 52.857 52.037 -0.021 0.000 0.607 181 A CB -1.324 17.552 19.000 -0.208 0.000 0.847 181 A HN 0.443 nan 8.150 nan 0.000 0.445 182 F N 0.319 120.311 119.950 0.070 0.000 2.192 182 F HA -0.223 4.303 4.527 -0.000 0.000 0.301 182 F C 2.774 178.608 175.800 0.056 0.000 1.079 182 F CA 1.238 59.270 58.000 0.053 0.000 1.303 182 F CB -0.351 38.676 39.000 0.044 0.000 1.024 182 F HN 0.176 nan 8.300 nan 0.000 0.494 183 T N -0.435 114.272 114.554 0.255 0.000 2.812 183 T HA -0.067 4.283 4.350 -0.000 0.000 0.264 183 T C 2.147 176.927 174.700 0.134 0.000 1.042 183 T CA 1.052 63.251 62.100 0.164 0.000 1.140 183 T CB -0.304 68.639 68.868 0.125 0.000 0.870 183 T HN 0.302 nan 8.240 nan 0.000 0.445 184 A N 1.017 123.921 122.820 0.141 0.000 1.969 184 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 184 A C 2.248 179.899 177.584 0.111 0.000 1.169 184 A CA 0.993 53.109 52.037 0.132 0.000 0.635 184 A CB -0.644 18.450 19.000 0.157 0.000 0.810 184 A HN 0.461 nan 8.150 nan 0.000 0.445 185 L N -0.873 120.426 121.223 0.127 0.000 1.988 185 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 185 L C 2.437 179.356 176.870 0.083 0.000 1.071 185 L CA 2.047 56.952 54.840 0.108 0.000 0.744 185 L CB -0.871 41.274 42.059 0.144 0.000 0.893 185 L HN 0.443 nan 8.230 nan 0.000 0.433 186 D N -0.112 120.341 120.400 0.089 0.000 2.149 186 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 186 D C 2.022 178.350 176.300 0.046 0.000 1.001 186 D CA 1.635 55.670 54.000 0.058 0.000 0.849 186 D CB 0.164 40.999 40.800 0.058 0.000 0.939 186 D HN 0.331 nan 8.370 nan 0.000 0.449 187 A N 0.300 123.153 122.820 0.054 0.000 1.827 187 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 187 A C 2.409 180.010 177.584 0.028 0.000 1.212 187 A CA 1.839 53.901 52.037 0.041 0.000 0.624 187 A CB -1.288 17.742 19.000 0.051 0.000 0.853 187 A HN 0.360 nan 8.150 nan 0.000 0.450 188 L N -0.741 120.499 121.223 0.029 0.000 2.058 188 L HA -0.382 3.957 4.340 -0.000 0.000 0.226 188 L C 3.044 179.923 176.870 0.015 0.000 1.089 188 L CA 1.823 56.673 54.840 0.016 0.000 0.799 188 L CB -1.073 40.999 42.059 0.022 0.000 0.900 188 L HN 0.548 nan 8.230 nan 0.000 0.442 189 A N 0.169 123.002 122.820 0.022 0.000 1.842 189 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 189 A C 1.891 179.481 177.584 0.010 0.000 1.206 189 A CA 2.401 54.448 52.037 0.016 0.000 0.630 189 A CB -1.048 17.963 19.000 0.019 0.000 0.839 189 A HN 0.440 nan 8.150 nan 0.000 0.447 190 D N -0.715 119.692 120.400 0.012 0.000 2.242 190 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 190 D C 1.955 178.257 176.300 0.003 0.000 1.012 190 D CA 1.924 55.928 54.000 0.007 0.000 0.875 190 D CB -0.630 40.176 40.800 0.010 0.000 0.922 190 D HN 0.483 nan 8.370 nan 0.000 0.448 191 G N -0.326 108.475 108.800 0.003 0.000 2.464 191 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.214 191 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.214 191 G C 1.779 176.677 174.900 -0.003 0.000 1.218 191 G CA 1.066 46.164 45.100 -0.003 0.000 0.794 191 G HN 0.429 nan 8.290 nan 0.000 0.542 192 G N 0.304 109.103 108.800 -0.002 0.000 2.505 192 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 192 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 192 G C 1.790 176.689 174.900 -0.001 0.000 1.145 192 G CA 1.390 46.489 45.100 -0.001 0.000 0.761 192 G HN 0.355 nan 8.290 nan 0.000 0.571 193 V N 0.682 120.596 119.914 0.000 0.000 2.343 193 V HA -0.052 4.067 4.120 -0.000 0.000 0.247 193 V C 2.261 178.354 176.094 -0.002 0.000 1.051 193 V CA 1.700 64.000 62.300 -0.000 0.000 1.036 193 V CB -0.253 31.571 31.823 0.000 0.000 0.654 193 V HN 0.342 nan 8.190 nan 0.000 0.451 194 K N -0.309 120.089 120.400 -0.002 0.000 3.077 194 K HA -0.007 4.313 4.320 -0.000 0.000 0.269 194 K C 0.646 177.244 176.600 -0.004 0.000 0.973 194 K CA 0.391 56.676 56.287 -0.004 0.000 1.162 194 K CB -0.072 32.425 32.500 -0.004 0.000 1.079 194 K HN 0.291 nan 8.250 nan 0.000 0.456 195 M N -2.049 117.549 119.600 -0.004 0.000 2.075 195 M HA 0.158 4.638 4.480 -0.000 0.000 0.358 195 M C 0.980 177.278 176.300 -0.003 0.000 0.855 195 M CA 0.639 55.936 55.300 -0.004 0.000 1.148 195 M CB 1.040 33.637 32.600 -0.004 0.000 2.163 195 M HN 0.323 nan 8.290 nan 0.000 0.734 196 G N 0.574 109.373 108.800 -0.003 0.000 2.617 196 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.197 196 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.197 196 G C 0.088 174.987 174.900 -0.002 0.000 1.017 196 G CA -0.494 44.604 45.100 -0.003 0.000 0.713 196 G HN 0.260 nan 8.290 nan 0.000 0.481 197 L N 3.659 124.881 121.223 -0.002 0.000 2.514 197 L HA 0.280 4.620 4.340 -0.000 0.000 0.280 197 L C -1.125 175.745 176.870 -0.001 0.000 1.223 197 L CA -1.176 53.663 54.840 -0.001 0.000 0.864 197 L CB 0.239 42.298 42.059 -0.000 0.000 1.118 197 L HN 0.175 nan 8.230 nan 0.000 0.494 198 P HA 0.129 nan 4.420 nan 0.000 0.276 198 P C -0.031 177.269 177.300 -0.000 0.000 1.261 198 P CA -0.591 62.509 63.100 -0.001 0.000 0.800 198 P CB 1.065 32.765 31.700 -0.001 0.000 1.066 199 R N 1.599 122.098 120.500 -0.001 0.000 2.096 199 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 199 R C 2.542 178.843 176.300 0.001 0.000 1.134 199 R CA 2.074 58.174 56.100 -0.000 0.000 0.917 199 R CB -1.154 29.145 30.300 -0.002 0.000 0.832 199 R HN 0.398 nan 8.270 nan 0.000 0.430 200 R N 0.036 120.535 120.500 -0.001 0.000 2.112 200 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 200 R C 2.313 178.615 176.300 0.003 0.000 1.137 200 R CA 1.892 57.992 56.100 -0.000 0.000 0.944 200 R CB -1.099 29.200 30.300 -0.001 0.000 0.857 200 R HN 0.212 nan 8.270 nan 0.000 0.435 201 L N 0.941 122.165 121.223 0.002 0.000 1.997 201 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 201 L C 2.379 179.252 176.870 0.005 0.000 1.074 201 L CA 2.296 57.137 54.840 0.003 0.000 0.763 201 L CB -0.811 41.249 42.059 0.001 0.000 0.890 201 L HN 0.246 nan 8.230 nan 0.000 0.434 202 A N -1.190 121.633 122.820 0.005 0.000 1.865 202 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 202 A C 2.280 179.871 177.584 0.012 0.000 1.191 202 A CA 2.332 54.373 52.037 0.007 0.000 0.623 202 A CB -1.298 17.706 19.000 0.006 0.000 0.826 202 A HN 0.348 nan 8.150 nan 0.000 0.444 203 V N 0.427 120.349 119.914 0.013 0.000 2.332 203 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 203 V C 2.747 178.855 176.094 0.023 0.000 1.055 203 V CA 2.212 64.523 62.300 0.020 0.000 1.038 203 V CB -0.851 30.981 31.823 0.014 0.000 0.651 203 V HN 0.486 nan 8.190 nan 0.000 0.450 204 R N -0.002 120.508 120.500 0.017 0.000 2.092 204 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 204 R C 2.150 178.461 176.300 0.017 0.000 1.119 204 R CA 1.159 57.270 56.100 0.018 0.000 0.970 204 R CB -0.952 29.355 30.300 0.012 0.000 0.864 204 R HN 0.471 nan 8.270 nan 0.000 0.440 205 L N -0.489 120.743 121.223 0.014 0.000 2.072 205 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 205 L C 2.518 179.397 176.870 0.015 0.000 1.079 205 L CA 1.470 56.317 54.840 0.011 0.000 0.752 205 L CB -1.160 40.903 42.059 0.007 0.000 0.906 205 L HN 0.228 nan 8.230 nan 0.000 0.436 206 G N 0.176 108.988 108.800 0.020 0.000 2.446 206 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 206 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 206 G C 1.796 176.717 174.900 0.035 0.000 1.168 206 G CA 1.030 46.146 45.100 0.027 0.000 0.771 206 G HN 0.449 nan 8.290 nan 0.000 0.551 207 A N -0.132 122.713 122.820 0.042 0.000 1.841 207 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 207 A C 2.364 179.969 177.584 0.035 0.000 1.199 207 A CA 2.232 54.300 52.037 0.051 0.000 0.621 207 A CB -0.725 18.308 19.000 0.054 0.000 0.835 207 A HN 0.294 nan 8.150 nan 0.000 0.445 208 Q N -0.592 119.223 119.800 0.025 0.000 2.133 208 Q HA -0.236 4.104 4.340 -0.000 0.000 0.208 208 Q C 2.419 178.425 176.000 0.011 0.000 0.991 208 Q CA 1.958 57.770 55.803 0.015 0.000 0.867 208 Q CB -0.839 27.905 28.738 0.010 0.000 0.911 208 Q HN 0.656 nan 8.270 nan 0.000 0.417 209 A N 0.642 123.469 122.820 0.013 0.000 1.865 209 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 209 A C 2.276 179.868 177.584 0.013 0.000 1.191 209 A CA 1.372 53.415 52.037 0.010 0.000 0.623 209 A CB -0.824 18.183 19.000 0.011 0.000 0.826 209 A HN 0.366 nan 8.150 nan 0.000 0.444 210 L N -0.965 120.271 121.223 0.021 0.000 1.970 210 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 210 L C 2.616 179.493 176.870 0.012 0.000 1.071 210 L CA 1.501 56.355 54.840 0.024 0.000 0.751 210 L CB -0.753 41.326 42.059 0.033 0.000 0.889 210 L HN 0.462 nan 8.230 nan 0.000 0.432 211 L N 0.733 121.963 121.223 0.012 0.000 1.965 211 L HA -0.228 4.112 4.340 -0.000 0.000 0.226 211 L C 2.415 179.279 176.870 -0.010 0.000 1.083 211 L CA 2.647 57.489 54.840 0.003 0.000 0.790 211 L CB -1.816 40.247 42.059 0.007 0.000 0.898 211 L HN 0.317 nan 8.230 nan 0.000 0.439 212 G N -1.007 107.786 108.800 -0.013 0.000 2.574 212 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 212 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 212 G C 1.677 176.562 174.900 -0.025 0.000 1.173 212 G CA 2.133 47.217 45.100 -0.027 0.000 0.772 212 G HN 0.808 nan 8.290 nan 0.000 0.585 213 A N 1.193 124.008 122.820 -0.008 0.000 1.892 213 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 213 A C 2.874 180.457 177.584 -0.000 0.000 1.188 213 A CA 2.818 54.856 52.037 0.001 0.000 0.631 213 A CB -1.052 17.957 19.000 0.015 0.000 0.822 213 A HN 1.080 nan 8.150 nan 0.000 0.447 214 A N -0.220 122.598 122.820 -0.003 0.000 1.842 214 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 214 A C 2.140 179.727 177.584 0.005 0.000 1.206 214 A CA 2.129 54.164 52.037 -0.002 0.000 0.630 214 A CB -0.633 18.363 19.000 -0.007 0.000 0.839 214 A HN 0.418 nan 8.150 nan 0.000 0.447 215 K N -0.893 119.495 120.400 -0.020 0.000 2.001 215 K HA -0.260 4.060 4.320 -0.000 0.000 0.223 215 K C 2.118 178.689 176.600 -0.048 0.000 1.055 215 K CA 2.177 58.417 56.287 -0.077 0.000 0.965 215 K CB -0.825 31.535 32.500 -0.233 0.000 0.730 215 K HN 0.620 nan 8.250 nan 0.000 0.449 216 M N 0.233 119.795 119.600 -0.064 0.000 2.103 216 M HA -0.259 4.221 4.480 -0.000 0.000 0.255 216 M C 2.302 178.624 176.300 0.036 0.000 1.074 216 M CA 1.526 56.816 55.300 -0.018 0.000 1.090 216 M CB -0.437 32.155 32.600 -0.013 0.000 1.325 216 M HN 0.121 nan 8.290 nan 0.000 0.403 217 L N 0.230 121.474 121.223 0.034 0.000 2.056 217 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 217 L C 2.003 178.902 176.870 0.049 0.000 1.078 217 L CA 1.738 56.600 54.840 0.037 0.000 0.749 217 L CB -0.422 41.649 42.059 0.020 0.000 0.901 217 L HN 0.258 nan 8.230 nan 0.000 0.433 218 L N -1.173 120.102 121.223 0.086 0.000 2.044 218 L HA -0.150 4.189 4.340 -0.000 0.000 0.205 218 L C 1.317 178.255 176.870 0.113 0.000 1.075 218 L CA 0.732 55.626 54.840 0.089 0.000 0.747 218 L CB -0.742 41.392 42.059 0.125 0.000 0.903 218 L HN 0.307 nan 8.230 nan 0.000 0.435 219 H N 0.632 119.696 119.070 -0.010 0.000 3.262 219 H HA 0.167 4.722 4.556 -0.000 0.000 0.270 219 H C 0.126 175.455 175.328 0.001 0.000 1.431 219 H CA 0.229 56.276 56.048 -0.001 0.000 1.237 219 H CB -0.247 29.517 29.762 0.003 0.000 1.443 219 H HN 0.345 nan 8.280 nan 0.000 0.609 220 S N -1.357 114.393 115.700 0.085 0.000 2.692 220 S HA -0.005 4.465 4.470 -0.000 0.000 0.266 220 S C -0.090 174.529 174.600 0.032 0.000 1.012 220 S CA -0.914 57.318 58.200 0.054 0.000 0.903 220 S CB 2.155 65.391 63.200 0.059 0.000 1.164 220 S HN 0.396 nan 8.310 nan 0.000 0.472 221 E N -0.500 119.717 120.200 0.028 0.000 2.205 221 E HA 0.142 4.492 4.350 -0.000 0.000 0.219 221 E C 0.333 176.958 176.600 0.042 0.000 0.948 221 E CA 0.660 57.072 56.400 0.020 0.000 0.993 221 E CB -0.198 29.510 29.700 0.013 0.000 1.441 221 E HN 0.610 nan 8.360 nan 0.000 0.511 222 Q N -0.802 119.031 119.800 0.055 0.000 2.306 222 Q HA -0.297 4.043 4.340 -0.000 0.000 0.179 222 Q C -0.332 175.765 176.000 0.161 0.000 2.892 222 Q CA 2.263 58.113 55.803 0.079 0.000 0.250 222 Q CB -1.287 27.488 28.738 0.062 0.000 0.245 222 Q HN 0.749 nan 8.270 nan 0.000 0.415 223 H N -1.422 117.651 119.070 0.005 0.000 6.055 223 H HA -0.064 4.492 4.556 -0.000 0.000 0.831 223 H C -2.286 173.046 175.328 0.006 0.000 1.879 223 H CA 0.612 56.662 56.048 0.003 0.000 1.391 223 H CB -0.829 28.935 29.762 0.003 0.000 4.404 223 H HN 0.067 nan 8.280 nan 0.000 0.658 224 P HA -0.083 nan 4.420 nan 0.000 0.218 224 P C 1.428 178.831 177.300 0.172 0.000 1.146 224 P CA 2.286 65.519 63.100 0.223 0.000 0.813 224 P CB -0.089 31.716 31.700 0.175 0.000 0.778 225 G N -0.071 108.826 108.800 0.161 0.000 2.480 225 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.216 225 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.216 225 G C 1.675 176.502 174.900 -0.122 0.000 1.200 225 G CA 0.901 45.880 45.100 -0.203 0.000 0.782 225 G HN 0.295 nan 8.290 nan 0.000 0.554 226 Q N -0.286 119.454 119.800 -0.101 0.000 2.050 226 Q HA 0.026 4.365 4.340 -0.000 0.000 0.202 226 Q C 2.645 178.643 176.000 -0.003 0.000 0.980 226 Q CA 0.926 56.705 55.803 -0.040 0.000 0.840 226 Q CB -0.257 28.478 28.738 -0.004 0.000 0.898 226 Q HN 0.483 nan 8.270 nan 0.000 0.424 227 L N 0.957 122.194 121.223 0.024 0.000 2.189 227 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 227 L C 2.604 179.482 176.870 0.014 0.000 1.097 227 L CA 1.725 56.579 54.840 0.023 0.000 0.764 227 L CB -0.617 41.463 42.059 0.035 0.000 0.900 227 L HN 0.341 nan 8.230 nan 0.000 0.436 228 K N 0.360 120.767 120.400 0.012 0.000 2.026 228 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 228 K C 1.487 178.085 176.600 -0.003 0.000 1.048 228 K CA 2.040 58.331 56.287 0.008 0.000 0.929 228 K CB -0.121 32.384 32.500 0.008 0.000 0.713 228 K HN 0.141 nan 8.250 nan 0.000 0.439 229 D N 0.980 121.371 120.400 -0.014 0.000 2.104 229 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 229 D C 1.592 177.886 176.300 -0.011 0.000 0.994 229 D CA 1.280 55.270 54.000 -0.017 0.000 0.830 229 D CB -0.494 40.291 40.800 -0.026 0.000 0.959 229 D HN 0.325 nan 8.370 nan 0.000 0.452 230 N N -0.219 118.477 118.700 -0.007 0.000 2.348 230 N HA -0.085 4.654 4.740 -0.000 0.000 0.185 230 N C 1.262 176.769 175.510 -0.006 0.000 1.019 230 N CA 0.321 53.369 53.050 -0.005 0.000 0.880 230 N CB 0.020 38.507 38.487 0.000 0.000 0.965 230 N HN 0.131 nan 8.380 nan 0.000 0.437 231 V N -0.361 119.550 119.914 -0.005 0.000 3.621 231 V HA 0.124 4.244 4.120 -0.000 0.000 0.285 231 V C 0.223 176.311 176.094 -0.011 0.000 1.346 231 V CA 0.200 62.497 62.300 -0.006 0.000 1.104 231 V CB -0.291 31.531 31.823 -0.002 0.000 0.913 231 V HN 0.216 nan 8.190 nan 0.000 0.432 232 S N 0.720 116.413 115.700 -0.011 0.000 2.566 232 S HA 0.509 4.978 4.470 -0.000 0.000 0.324 232 S C -0.038 174.550 174.600 -0.021 0.000 1.081 232 S CA -0.454 57.737 58.200 -0.016 0.000 1.105 232 S CB 1.334 64.529 63.200 -0.008 0.000 0.981 232 S HN 0.367 nan 8.310 nan 0.000 0.464 233 S N 2.611 118.293 115.700 -0.030 0.000 2.528 233 S HA 0.357 4.827 4.470 -0.000 0.000 0.277 233 S C -1.829 172.747 174.600 -0.040 0.000 1.297 233 S CA -1.019 57.161 58.200 -0.033 0.000 1.052 233 S CB 0.451 63.629 63.200 -0.037 0.000 0.917 233 S HN 0.422 nan 8.310 nan 0.000 0.492 234 P HA -0.174 nan 4.420 nan 0.000 0.221 234 P C 1.484 178.762 177.300 -0.036 0.000 1.151 234 P CA 1.831 64.917 63.100 -0.022 0.000 0.843 234 P CB -0.341 31.350 31.700 -0.015 0.000 0.778 235 G N -1.413 107.351 108.800 -0.061 0.000 2.798 235 G HA2 0.240 4.200 3.960 -0.000 0.000 0.202 235 G HA3 0.240 4.200 3.960 -0.000 0.000 0.202 235 G C 0.775 175.553 174.900 -0.204 0.000 1.432 235 G CA 0.977 46.019 45.100 -0.097 0.000 0.861 235 G HN 0.517 nan 8.290 nan 0.000 0.598 236 G N -3.809 104.815 108.800 -0.293 0.000 2.619 236 G HA2 0.540 4.500 3.960 -0.000 0.000 0.146 236 G HA3 0.540 4.500 3.960 -0.000 0.000 0.146 236 G C 0.686 175.396 174.900 -0.317 0.000 1.192 236 G CA 1.490 46.240 45.100 -0.582 0.000 1.063 236 G HN 1.653 nan 8.290 nan 0.000 0.538 237 A N -2.465 120.176 122.820 -0.298 0.000 3.261 237 A HA -0.244 4.076 4.320 -0.000 0.000 0.240 237 A C 1.790 179.356 177.584 -0.029 0.000 0.644 237 A CA 3.208 55.187 52.037 -0.097 0.000 1.228 237 A CB -2.080 16.871 19.000 -0.083 0.000 1.281 237 A HN 1.772 nan 8.150 nan 0.000 0.685 238 T N -2.109 112.426 114.554 -0.032 0.000 3.272 238 T HA 0.254 4.604 4.350 -0.000 0.000 0.247 238 T C 1.553 176.280 174.700 0.044 0.000 0.990 238 T CA 0.749 62.851 62.100 0.004 0.000 1.213 238 T CB -0.212 68.649 68.868 -0.012 0.000 1.124 238 T HN 0.865 nan 8.240 nan 0.000 0.401 239 I N 1.674 122.266 120.570 0.036 0.000 2.479 239 I HA -0.219 3.951 4.170 -0.000 0.000 0.258 239 I C 1.947 178.182 176.117 0.198 0.000 1.165 239 I CA 1.740 63.089 61.300 0.081 0.000 1.422 239 I CB -0.335 37.704 38.000 0.065 0.000 1.087 239 I HN 0.444 nan 8.210 nan 0.000 0.441 240 H N -0.409 118.680 119.070 0.031 0.000 2.307 240 H HA -0.018 4.538 4.556 -0.000 0.000 0.303 240 H C 2.263 177.615 175.328 0.040 0.000 1.073 240 H CA 0.819 56.896 56.048 0.048 0.000 1.338 240 H CB -0.053 29.719 29.762 0.018 0.000 1.389 240 H HN 0.453 nan 8.280 nan 0.000 0.503 241 A N 1.545 124.446 122.820 0.136 0.000 1.917 241 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 241 A C 2.457 180.052 177.584 0.018 0.000 1.182 241 A CA 1.146 53.206 52.037 0.038 0.000 0.633 241 A CB -0.871 18.128 19.000 -0.000 0.000 0.819 241 A HN 0.244 nan 8.150 nan 0.000 0.448 242 L N -1.655 119.592 121.223 0.040 0.000 1.933 242 L HA -0.284 4.055 4.340 -0.000 0.000 0.220 242 L C 2.639 179.559 176.870 0.083 0.000 1.078 242 L CA 2.065 56.922 54.840 0.029 0.000 0.773 242 L CB -1.204 40.877 42.059 0.036 0.000 0.890 242 L HN 0.560 nan 8.230 nan 0.000 0.434 243 H N 0.237 119.306 119.070 -0.001 0.000 2.383 243 H HA -0.225 4.330 4.556 -0.000 0.000 0.286 243 H C 2.099 177.411 175.328 -0.027 0.000 1.126 243 H CA 2.499 58.538 56.048 -0.014 0.000 1.182 243 H CB -0.525 29.215 29.762 -0.036 0.000 1.352 243 H HN 0.342 nan 8.280 nan 0.000 0.480 244 V N -1.021 118.951 119.914 0.097 0.000 2.307 244 V HA -0.167 3.952 4.120 -0.000 0.000 0.245 244 V C 2.822 178.927 176.094 0.018 0.000 1.045 244 V CA 1.812 64.110 62.300 -0.004 0.000 1.024 244 V CB -0.970 30.821 31.823 -0.054 0.000 0.651 244 V HN 0.330 nan 8.190 nan 0.000 0.449 245 L N -0.051 121.159 121.223 -0.022 0.000 1.989 245 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 245 L C 2.879 179.810 176.870 0.101 0.000 1.071 245 L CA 2.404 57.211 54.840 -0.054 0.000 0.749 245 L CB -0.776 41.112 42.059 -0.284 0.000 0.890 245 L HN 0.411 nan 8.230 nan 0.000 0.431 246 E N -0.230 120.036 120.200 0.110 0.000 2.267 246 E HA -0.195 4.154 4.350 -0.000 0.000 0.197 246 E C 2.171 178.851 176.600 0.132 0.000 0.998 246 E CA 1.051 57.527 56.400 0.127 0.000 0.830 246 E CB 0.007 29.754 29.700 0.079 0.000 0.751 246 E HN 0.174 nan 8.360 nan 0.000 0.491 247 S N -1.592 114.197 115.700 0.148 0.000 2.496 247 S HA 0.113 4.582 4.470 -0.000 0.000 0.224 247 S C 1.117 175.761 174.600 0.074 0.000 0.996 247 S CA 0.660 58.930 58.200 0.118 0.000 0.927 247 S CB 0.411 63.660 63.200 0.083 0.000 0.774 247 S HN 0.341 nan 8.310 nan 0.000 0.524 248 G N -0.073 108.777 108.800 0.083 0.000 4.757 248 G HA2 0.456 4.415 3.960 -0.000 0.000 0.303 248 G HA3 0.456 4.415 3.960 -0.000 0.000 0.303 248 G C 0.665 175.625 174.900 0.099 0.000 1.318 248 G CA -0.056 45.089 45.100 0.074 0.000 1.020 248 G HN 0.472 nan 8.290 nan 0.000 0.589 249 G N 0.411 109.266 108.800 0.092 0.000 2.450 249 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.302 249 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.302 249 G C 0.855 175.815 174.900 0.101 0.000 0.957 249 G CA 0.655 45.802 45.100 0.078 0.000 1.005 249 G HN 0.687 nan 8.290 nan 0.000 0.514 250 F N 0.576 120.531 119.950 0.008 0.000 2.120 250 F HA -0.182 4.345 4.527 -0.001 0.000 0.300 250 F C 2.570 178.373 175.800 0.004 0.000 1.095 250 F CA 2.365 60.369 58.000 0.006 0.000 1.249 250 F CB -0.118 38.891 39.000 0.014 0.000 0.995 250 F HN 0.394 nan 8.300 nan 0.000 0.480 251 R N -0.454 119.984 120.500 -0.103 0.000 2.061 251 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 251 R C 2.497 178.698 176.300 -0.165 0.000 1.140 251 R CA 1.367 57.349 56.100 -0.195 0.000 0.940 251 R CB -1.386 28.896 30.300 -0.030 0.000 0.839 251 R HN 0.297 nan 8.270 nan 0.000 0.429 252 S N 1.407 117.063 115.700 -0.074 0.000 2.393 252 S HA -0.179 4.291 4.470 -0.000 0.000 0.234 252 S C 1.971 176.516 174.600 -0.092 0.000 1.064 252 S CA 1.510 59.674 58.200 -0.059 0.000 1.088 252 S CB -0.316 62.871 63.200 -0.022 0.000 0.939 252 S HN 0.291 nan 8.310 nan 0.000 0.448 253 L N 0.428 121.582 121.223 -0.115 0.000 2.362 253 L HA -0.014 4.325 4.340 -0.000 0.000 0.219 253 L C 2.300 179.052 176.870 -0.196 0.000 1.134 253 L CA 0.715 55.476 54.840 -0.133 0.000 0.807 253 L CB -0.514 41.484 42.059 -0.102 0.000 0.927 253 L HN 0.366 nan 8.230 nan 0.000 0.447 254 L N -0.553 120.520 121.223 -0.250 0.000 2.162 254 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 254 L C 2.412 179.203 176.870 -0.130 0.000 1.086 254 L CA 0.679 55.377 54.840 -0.237 0.000 0.778 254 L CB -0.085 41.795 42.059 -0.297 0.000 0.928 254 L HN 0.150 nan 8.230 nan 0.000 0.446 255 I N 0.052 120.558 120.570 -0.106 0.000 2.058 255 I HA -0.329 3.841 4.170 -0.000 0.000 0.235 255 I C 2.094 178.178 176.117 -0.056 0.000 1.053 255 I CA 1.341 62.607 61.300 -0.056 0.000 1.313 255 I CB -0.647 37.323 38.000 -0.049 0.000 1.039 255 I HN 0.261 nan 8.210 nan 0.000 0.396 256 N N 0.921 119.578 118.700 -0.072 0.000 2.165 256 N HA -0.260 4.480 4.740 -0.000 0.000 0.198 256 N C 1.558 177.016 175.510 -0.086 0.000 0.999 256 N CA 2.004 55.012 53.050 -0.071 0.000 0.893 256 N CB -0.433 38.007 38.487 -0.079 0.000 1.025 256 N HN 0.526 nan 8.380 nan 0.000 0.456 257 A N -0.778 121.957 122.820 -0.141 0.000 2.081 257 A HA 0.151 4.471 4.320 -0.000 0.000 0.214 257 A C 2.342 179.910 177.584 -0.027 0.000 1.158 257 A CA 0.384 52.296 52.037 -0.209 0.000 0.724 257 A CB -0.186 18.469 19.000 -0.574 0.000 0.826 257 A HN 0.133 nan 8.150 nan 0.000 0.463 258 V N -0.165 119.789 119.914 0.067 0.000 2.346 258 V HA -0.180 3.939 4.120 -0.000 0.000 0.244 258 V C 2.405 178.542 176.094 0.072 0.000 1.037 258 V CA 2.267 64.663 62.300 0.159 0.000 1.029 258 V CB -0.124 31.770 31.823 0.118 0.000 0.663 258 V HN 0.776 nan 8.190 nan 0.000 0.454 259 E N 0.088 120.305 120.200 0.027 0.000 2.065 259 E HA -0.286 4.063 4.350 -0.000 0.000 0.201 259 E C 2.152 178.760 176.600 0.014 0.000 1.016 259 E CA 1.887 58.294 56.400 0.012 0.000 0.818 259 E CB -0.344 29.353 29.700 -0.004 0.000 0.749 259 E HN 0.606 nan 8.360 nan 0.000 0.453 260 A N 0.382 123.205 122.820 0.005 0.000 1.883 260 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 260 A C 2.373 179.972 177.584 0.026 0.000 1.186 260 A CA 2.077 54.116 52.037 0.004 0.000 0.624 260 A CB -1.027 17.961 19.000 -0.019 0.000 0.822 260 A HN 0.369 nan 8.150 nan 0.000 0.444 261 S N -1.526 114.211 115.700 0.062 0.000 2.370 261 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 261 S C 2.018 176.647 174.600 0.047 0.000 1.033 261 S CA 1.540 59.788 58.200 0.081 0.000 1.011 261 S CB -0.915 62.373 63.200 0.146 0.000 0.852 261 S HN 0.720 nan 8.310 nan 0.000 0.457 262 C N 1.044 120.368 119.300 0.040 0.000 2.667 262 C HA -0.025 4.435 4.460 -0.000 0.000 0.287 262 C C 2.351 177.352 174.990 0.018 0.000 1.256 262 C CA 0.989 60.021 59.018 0.024 0.000 1.738 262 C CB -1.611 26.141 27.740 0.020 0.000 2.113 262 C HN 0.618 nan 8.230 nan 0.000 0.470 263 I N 1.630 122.208 120.570 0.014 0.000 2.231 263 I HA -0.212 3.957 4.170 -0.000 0.000 0.251 263 I C 2.484 178.606 176.117 0.008 0.000 1.076 263 I CA 1.907 63.212 61.300 0.009 0.000 1.347 263 I CB -1.126 36.877 38.000 0.005 0.000 1.038 263 I HN 0.443 nan 8.210 nan 0.000 0.429 264 R N 0.274 120.780 120.500 0.011 0.000 2.057 264 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 264 R C 2.399 178.703 176.300 0.008 0.000 1.136 264 R CA 2.253 58.357 56.100 0.008 0.000 0.952 264 R CB -1.358 28.948 30.300 0.010 0.000 0.848 264 R HN 0.278 nan 8.270 nan 0.000 0.430 265 T N 0.661 115.223 114.554 0.013 0.000 2.803 265 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 265 T C 1.661 176.369 174.700 0.012 0.000 1.052 265 T CA 1.601 63.708 62.100 0.013 0.000 1.136 265 T CB -0.097 68.781 68.868 0.017 0.000 0.864 265 T HN 0.299 nan 8.240 nan 0.000 0.467 266 R N 0.621 121.128 120.500 0.012 0.000 2.096 266 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 266 R C 2.474 178.780 176.300 0.011 0.000 1.134 266 R CA 1.770 57.877 56.100 0.012 0.000 0.917 266 R CB -0.449 29.857 30.300 0.010 0.000 0.832 266 R HN 0.500 nan 8.270 nan 0.000 0.430 267 E N 0.888 121.093 120.200 0.008 0.000 2.082 267 E HA -0.274 4.075 4.350 -0.000 0.000 0.215 267 E C 2.134 178.739 176.600 0.007 0.000 1.048 267 E CA 1.779 58.183 56.400 0.007 0.000 0.869 267 E CB -0.336 29.366 29.700 0.003 0.000 0.773 267 E HN 0.249 nan 8.360 nan 0.000 0.466 268 L N 0.597 121.821 121.223 0.002 0.000 2.054 268 L HA -0.342 3.997 4.340 -0.000 0.000 0.220 268 L C 2.941 179.819 176.870 0.013 0.000 1.081 268 L CA 2.126 56.964 54.840 -0.003 0.000 0.780 268 L CB -0.772 41.281 42.059 -0.010 0.000 0.893 268 L HN 0.415 nan 8.230 nan 0.000 0.438 269 Q N -0.445 119.366 119.800 0.019 0.000 2.061 269 Q HA -0.108 4.231 4.340 -0.000 0.000 0.195 269 Q C 1.738 177.755 176.000 0.029 0.000 0.967 269 Q CA 1.545 57.365 55.803 0.028 0.000 0.829 269 Q CB -0.153 28.602 28.738 0.027 0.000 0.900 269 Q HN 0.324 nan 8.270 nan 0.000 0.450 270 S N 1.057 116.770 115.700 0.022 0.000 2.894 270 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 270 S C 1.128 175.741 174.600 0.022 0.000 0.971 270 S CA 0.684 58.897 58.200 0.021 0.000 1.005 270 S CB -0.222 62.988 63.200 0.016 0.000 0.799 270 S HN 0.503 nan 8.310 nan 0.000 0.527 271 M N -0.452 119.163 119.600 0.026 0.000 2.193 271 M HA 0.357 4.837 4.480 -0.000 0.000 0.365 271 M C 0.801 177.125 176.300 0.041 0.000 0.877 271 M CA 0.192 55.509 55.300 0.028 0.000 1.077 271 M CB 0.409 33.021 32.600 0.020 0.000 1.967 271 M HN 0.229 nan 8.290 nan 0.000 0.668 272 A N -0.135 122.713 122.820 0.047 0.000 2.390 272 A HA 0.197 4.517 4.320 -0.000 0.000 0.232 272 A C 1.066 178.687 177.584 0.062 0.000 1.233 272 A CA 0.156 52.233 52.037 0.066 0.000 0.907 272 A CB -0.062 18.983 19.000 0.075 0.000 0.967 272 A HN 0.439 nan 8.150 nan 0.000 0.512 273 D N 0.166 120.595 120.400 0.048 0.000 2.183 273 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 273 D C 1.866 178.191 176.300 0.042 0.000 0.969 273 D CA 1.246 55.272 54.000 0.042 0.000 0.842 273 D CB 0.207 41.026 40.800 0.033 0.000 0.957 273 D HN 0.631 nan 8.370 nan 0.000 0.484 274 Q N 0.144 119.969 119.800 0.042 0.000 2.304 274 Q HA 0.146 4.485 4.340 -0.000 0.000 0.199 274 Q C 0.921 176.950 176.000 0.049 0.000 0.997 274 Q CA -0.279 55.548 55.803 0.040 0.000 0.846 274 Q CB 0.329 29.086 28.738 0.033 0.000 1.004 274 Q HN 0.060 nan 8.270 nan 0.000 0.555 275 E N 0.000 120.230 120.200 0.050 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.435 56.400 0.059 0.000 0.976 275 E CB 0.000 29.730 29.700 0.051 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440