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 2wzw_1_B DATA FIRST_RESID 12 DATA SEQUENCE VDLAQAAERL IKGRRAVRAF RPDEVPEETX RAVFELAGHA PSNSNTQPWH DATA SEQUENCE VEVVSGAARD RLAEALVTAH AEERVTVDFP YREGLFQGVL QERRADFGSR DATA SEQUENCE LYAALGIARD QTDLLQGYNT ESLRFYGAPH VAXLFAPNNT EARIAGDXGI DATA SEQUENCE YAQTLXLAXT AHGIASCPQA LLSFYADTVR AELGVENRKL LXGISFGYAD DATA SEQUENCE DTAAVNGVRI PRAGLSETTR FSR 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.079 176.094 -0.025 0.000 1.182 12 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 12 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 13 D N 3.520 123.907 120.400 -0.022 0.000 2.424 13 D HA 0.307 4.947 4.640 -0.000 0.000 0.244 13 D C 1.174 177.460 176.300 -0.023 0.000 1.134 13 D CA -0.090 53.898 54.000 -0.021 0.000 0.881 13 D CB 1.186 41.975 40.800 -0.018 0.000 1.191 13 D HN 0.444 nan 8.370 nan 0.000 0.445 14 L N 3.335 124.545 121.223 -0.022 0.000 2.012 14 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 14 L C 2.362 179.218 176.870 -0.023 0.000 1.073 14 L CA 1.521 56.347 54.840 -0.024 0.000 0.748 14 L CB -0.684 41.362 42.059 -0.023 0.000 0.891 14 L HN 0.664 nan 8.230 nan 0.000 0.431 15 A N -0.838 121.970 122.820 -0.020 0.000 1.908 15 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 15 A C 2.244 179.816 177.584 -0.020 0.000 1.181 15 A CA 1.833 53.859 52.037 -0.018 0.000 0.627 15 A CB -0.585 18.405 19.000 -0.016 0.000 0.818 15 A HN 0.488 nan 8.150 nan 0.000 0.445 16 Q N -0.803 118.985 119.800 -0.020 0.000 2.119 16 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 16 Q C 2.278 178.263 176.000 -0.025 0.000 0.972 16 Q CA 1.298 57.088 55.803 -0.021 0.000 0.847 16 Q CB -0.280 28.446 28.738 -0.020 0.000 0.903 16 Q HN 0.630 nan 8.270 nan 0.000 0.433 17 A N 0.743 123.546 122.820 -0.029 0.000 1.902 17 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 17 A C 2.243 179.805 177.584 -0.036 0.000 1.181 17 A CA 1.715 53.731 52.037 -0.035 0.000 0.623 17 A CB -0.826 18.151 19.000 -0.039 0.000 0.818 17 A HN 0.508 nan 8.150 nan 0.000 0.443 18 A N -0.669 122.131 122.820 -0.033 0.000 1.930 18 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 18 A C 2.005 179.570 177.584 -0.031 0.000 1.175 18 A CA 1.705 53.722 52.037 -0.033 0.000 0.627 18 A CB -0.492 18.491 19.000 -0.029 0.000 0.815 18 A HN 0.649 nan 8.150 nan 0.000 0.443 19 E N -0.413 119.771 120.200 -0.026 0.000 2.051 19 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 19 E C 2.334 178.918 176.600 -0.026 0.000 0.991 19 E CA 1.066 57.452 56.400 -0.023 0.000 0.799 19 E CB -0.076 29.613 29.700 -0.019 0.000 0.748 19 E HN 0.572 nan 8.360 nan 0.000 0.449 20 R N 0.016 120.500 120.500 -0.027 0.000 2.073 20 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 20 R C 2.544 178.825 176.300 -0.032 0.000 1.134 20 R CA 1.217 57.300 56.100 -0.028 0.000 0.952 20 R CB -0.242 30.041 30.300 -0.029 0.000 0.850 20 R HN 0.228 nan 8.270 nan 0.000 0.433 21 L N 0.088 121.288 121.223 -0.038 0.000 2.005 21 L HA -0.168 4.171 4.340 -0.000 0.000 0.207 21 L C 2.374 179.217 176.870 -0.044 0.000 1.072 21 L CA 1.284 56.098 54.840 -0.044 0.000 0.744 21 L CB -0.399 41.628 42.059 -0.053 0.000 0.895 21 L HN 0.164 nan 8.230 nan 0.000 0.433 22 I N -0.253 120.291 120.570 -0.042 0.000 2.202 22 I HA -0.274 3.895 4.170 -0.000 0.000 0.242 22 I C 2.469 178.564 176.117 -0.037 0.000 1.091 22 I CA 1.497 62.772 61.300 -0.042 0.000 1.368 22 I CB -0.210 37.767 38.000 -0.038 0.000 1.058 22 I HN 0.169 nan 8.210 nan 0.000 0.410 23 K N 0.448 120.830 120.400 -0.030 0.000 2.228 23 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 23 K C 2.131 178.716 176.600 -0.026 0.000 1.051 23 K CA 1.004 57.276 56.287 -0.027 0.000 0.960 23 K CB -0.228 32.259 32.500 -0.022 0.000 0.743 23 K HN 0.392 nan 8.250 nan 0.000 0.458 24 G N 1.598 110.382 108.800 -0.026 0.000 2.421 24 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 24 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 24 G C 0.636 175.522 174.900 -0.023 0.000 1.143 24 G CA -0.082 45.005 45.100 -0.023 0.000 0.784 24 G HN 0.141 nan 8.290 nan 0.000 0.541 25 R N 0.865 121.348 120.500 -0.029 0.000 2.449 25 R HA 0.308 4.648 4.340 -0.000 0.000 0.296 25 R C -0.481 175.801 176.300 -0.029 0.000 1.047 25 R CA 0.135 56.217 56.100 -0.030 0.000 1.018 25 R CB 0.168 30.441 30.300 -0.045 0.000 0.962 25 R HN 0.166 nan 8.270 nan 0.000 0.428 26 R N 2.023 122.509 120.500 -0.023 0.000 2.808 26 R HA 0.392 4.731 4.340 -0.000 0.000 0.272 26 R C -1.113 175.175 176.300 -0.019 0.000 0.995 26 R CA -0.879 55.206 56.100 -0.025 0.000 0.917 26 R CB 2.083 32.365 30.300 -0.030 0.000 1.217 26 R HN 0.693 nan 8.270 nan 0.000 0.471 27 A N 1.883 124.694 122.820 -0.014 0.000 2.395 27 A HA 0.327 4.647 4.320 -0.000 0.000 0.286 27 A C -0.196 177.360 177.584 -0.046 0.000 1.193 27 A CA -0.220 51.820 52.037 0.004 0.000 0.852 27 A CB 0.185 19.198 19.000 0.022 0.000 1.118 27 A HN 0.332 nan 8.150 nan 0.000 0.524 28 V N 4.628 124.494 119.914 -0.080 0.000 2.407 28 V HA 0.314 4.434 4.120 -0.000 0.000 0.278 28 V C 0.871 176.729 176.094 -0.392 0.000 1.037 28 V CA -0.257 61.877 62.300 -0.275 0.000 0.900 28 V CB 1.211 32.781 31.823 -0.421 0.000 0.983 28 V HN 0.965 nan 8.190 nan 0.000 0.459 29 R N 3.058 123.270 120.500 -0.480 0.000 2.652 29 R HA 0.645 4.985 4.340 -0.000 0.000 0.372 29 R C -0.122 175.935 176.300 -0.405 0.000 1.104 29 R CA 0.034 55.653 56.100 -0.802 0.000 1.072 29 R CB 1.158 30.988 30.300 -0.783 0.000 1.367 29 R HN 0.689 nan 8.270 nan 0.000 0.577 30 A N 0.709 123.340 122.820 -0.315 0.000 2.500 30 A HA 0.554 4.873 4.320 -0.000 0.000 0.291 30 A C -1.452 175.999 177.584 -0.221 0.000 1.048 30 A CA -0.637 51.362 52.037 -0.063 0.000 0.791 30 A CB 0.628 19.608 19.000 -0.034 0.000 1.309 30 A HN 0.134 nan 8.150 nan 0.000 0.397 31 F N 1.051 121.060 119.950 0.098 0.000 2.561 31 F HA 0.676 5.203 4.527 -0.000 0.000 0.321 31 F C 0.940 176.791 175.800 0.085 0.000 1.065 31 F CA -0.553 57.503 58.000 0.093 0.000 0.934 31 F CB 1.896 40.951 39.000 0.092 0.000 1.215 31 F HN 0.621 nan 8.300 nan 0.000 0.471 32 R N 2.149 122.822 120.500 0.288 0.000 2.637 32 R HA 0.216 4.556 4.340 -0.000 0.000 0.269 32 R C -1.621 174.794 176.300 0.191 0.000 1.089 32 R CA -1.288 54.935 56.100 0.204 0.000 1.177 32 R CB 0.290 30.707 30.300 0.195 0.000 1.091 32 R HN 0.345 nan 8.270 nan 0.000 0.540 33 P HA -0.006 nan 4.420 nan 0.000 0.236 33 P C -0.876 176.463 177.300 0.064 0.000 1.177 33 P CA 0.497 63.638 63.100 0.068 0.000 0.773 33 P CB 0.108 31.834 31.700 0.044 0.000 0.878 34 D N 1.383 121.865 120.400 0.136 0.000 2.487 34 D HA 0.029 4.669 4.640 -0.000 0.000 0.243 34 D C 0.388 176.833 176.300 0.241 0.000 1.154 34 D CA 0.606 54.710 54.000 0.173 0.000 0.876 34 D CB 0.356 41.263 40.800 0.178 0.000 1.161 34 D HN 0.212 nan 8.370 nan 0.000 0.478 35 E N 0.850 121.160 120.200 0.183 0.000 2.373 35 E HA 0.221 4.571 4.350 -0.000 0.000 0.263 35 E C -0.353 176.524 176.600 0.461 0.000 1.073 35 E CA -0.731 55.821 56.400 0.253 0.000 0.894 35 E CB 1.144 30.952 29.700 0.181 0.000 1.008 35 E HN 0.173 nan 8.360 nan 0.000 0.420 36 V N 4.056 124.309 119.914 0.566 0.000 2.555 36 V HA 0.095 4.215 4.120 -0.000 0.000 0.286 36 V C -1.999 174.230 176.094 0.224 0.000 1.044 36 V CA -1.498 61.009 62.300 0.345 0.000 1.026 36 V CB 0.410 32.298 31.823 0.108 0.000 0.981 36 V HN 0.597 nan 8.190 nan 0.000 0.480 37 P HA 0.071 nan 4.420 nan 0.000 0.266 37 P C 0.870 178.216 177.300 0.076 0.000 1.195 37 P CA 0.065 63.241 63.100 0.126 0.000 0.768 37 P CB 0.596 32.365 31.700 0.116 0.000 0.838 38 E N 1.414 121.648 120.200 0.056 0.000 2.130 38 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 38 E C 1.616 178.231 176.600 0.025 0.000 0.998 38 E CA 1.374 57.791 56.400 0.029 0.000 0.806 38 E CB 0.047 29.762 29.700 0.025 0.000 0.738 38 E HN 0.619 nan 8.360 nan 0.000 0.459 39 E N 0.377 120.596 120.200 0.032 0.000 2.110 39 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 39 E C 0.538 177.144 176.600 0.010 0.000 0.988 39 E CA 0.995 57.410 56.400 0.026 0.000 0.804 39 E CB 0.172 29.892 29.700 0.034 0.000 0.745 39 E HN 0.025 nan 8.360 nan 0.000 0.458 43 A N 1.170 123.978 122.820 -0.020 0.000 1.908 43 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 43 A C 1.907 179.422 177.584 -0.115 0.000 1.181 43 A CA 1.964 53.965 52.037 -0.060 0.000 0.627 43 A CB -0.549 18.385 19.000 -0.109 0.000 0.818 43 A HN 0.146 nan 8.150 nan 0.000 0.445 44 V N -1.485 118.297 119.914 -0.220 0.000 2.307 44 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 44 V C 2.289 178.186 176.094 -0.329 0.000 1.045 44 V CA 2.064 64.164 62.300 -0.334 0.000 1.024 44 V CB -0.920 30.622 31.823 -0.469 0.000 0.651 44 V HN 0.578 nan 8.190 nan 0.000 0.449 45 F N 0.222 120.086 119.950 -0.143 0.000 2.325 45 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 45 F C 2.433 178.230 175.800 -0.005 0.000 1.090 45 F CA 1.340 59.293 58.000 -0.078 0.000 1.392 45 F CB -0.263 38.702 39.000 -0.058 0.000 1.053 45 F HN 0.179 nan 8.300 nan 0.000 0.521 46 E N -0.025 120.259 120.200 0.141 0.000 2.047 46 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 46 E C 2.137 178.833 176.600 0.159 0.000 0.987 46 E CA 1.006 57.487 56.400 0.135 0.000 0.799 46 E CB -0.334 29.435 29.700 0.115 0.000 0.752 46 E HN 0.224 nan 8.360 nan 0.000 0.449 47 L N 1.059 122.338 121.223 0.092 0.000 2.046 47 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 47 L C 2.200 179.108 176.870 0.064 0.000 1.077 47 L CA 2.012 56.916 54.840 0.105 0.000 0.747 47 L CB -0.693 41.360 42.059 -0.010 0.000 0.896 47 L HN 0.027 nan 8.230 nan 0.000 0.432 48 A N -0.613 122.142 122.820 -0.109 0.000 1.978 48 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 48 A C 2.307 179.828 177.584 -0.105 0.000 1.170 48 A CA 1.416 53.278 52.037 -0.292 0.000 0.636 48 A CB -1.530 17.109 19.000 -0.601 0.000 0.810 48 A HN 0.537 nan 8.150 nan 0.000 0.448 49 G N -1.744 107.120 108.800 0.107 0.000 2.498 49 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 49 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 49 G C 1.235 176.189 174.900 0.090 0.000 1.119 49 G CA 0.865 46.086 45.100 0.201 0.000 0.766 49 G HN 0.758 nan 8.290 nan 0.000 0.552 50 H N 0.584 119.720 119.070 0.111 0.000 2.556 50 H HA 0.314 4.870 4.556 -0.000 0.000 0.268 50 H C 1.764 177.146 175.328 0.089 0.000 0.996 50 H CA 0.280 56.386 56.048 0.098 0.000 1.157 50 H CB -0.054 29.733 29.762 0.042 0.000 1.355 50 H HN 0.365 nan 8.280 nan 0.000 0.597 51 A N 3.260 126.148 122.820 0.114 0.000 2.531 51 A HA 0.139 4.459 4.320 -0.000 0.000 0.236 51 A C -1.611 176.134 177.584 0.269 0.000 1.062 51 A CA -0.825 51.253 52.037 0.068 0.000 0.760 51 A CB 0.089 18.970 19.000 -0.198 0.000 0.995 51 A HN 0.132 nan 8.150 nan 0.000 0.501 52 P HA 0.453 nan 4.420 nan 0.000 0.276 52 P C -0.479 177.004 177.300 0.305 0.000 1.261 52 P CA -0.149 63.083 63.100 0.220 0.000 0.800 52 P CB 1.273 33.050 31.700 0.129 0.000 1.066 53 S N -1.286 114.540 115.700 0.210 0.000 2.587 53 S HA 0.294 4.764 4.470 -0.000 0.000 0.269 53 S C -0.670 173.974 174.600 0.073 0.000 1.154 53 S CA -1.100 57.201 58.200 0.169 0.000 0.824 53 S CB 0.290 63.552 63.200 0.105 0.000 1.118 53 S HN 0.386 nan 8.310 nan 0.000 0.462 54 N N 1.501 120.229 118.700 0.048 0.000 2.411 54 N HA 0.081 4.821 4.740 -0.000 0.000 0.265 54 N C 0.036 175.545 175.510 -0.001 0.000 1.266 54 N CA 0.798 53.861 53.050 0.022 0.000 0.889 54 N CB 0.498 38.995 38.487 0.016 0.000 1.069 54 N HN 0.770 nan 8.380 nan 0.000 0.476 55 S N 1.860 117.562 115.700 0.003 0.000 3.445 55 S HA -0.271 4.199 4.470 -0.000 0.000 0.319 55 S C 0.647 175.235 174.600 -0.019 0.000 1.209 55 S CA 1.135 59.331 58.200 -0.007 0.000 0.934 55 S CB -1.360 61.831 63.200 -0.016 0.000 0.999 55 S HN 0.923 nan 8.310 nan 0.000 0.582 56 N N -0.717 117.975 118.700 -0.013 0.000 2.725 56 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 56 N C 0.795 176.241 175.510 -0.105 0.000 1.103 56 N CA 1.935 54.968 53.050 -0.029 0.000 0.707 56 N CB -1.699 36.784 38.487 -0.008 0.000 1.043 56 N HN 0.853 nan 8.380 nan 0.000 0.553 57 T N -3.479 110.994 114.554 -0.136 0.000 2.962 57 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 57 T C 0.687 175.157 174.700 -0.382 0.000 1.088 57 T CA 1.268 63.251 62.100 -0.196 0.000 1.127 57 T CB -0.297 68.485 68.868 -0.143 0.000 0.883 57 T HN 0.522 nan 8.240 nan 0.000 0.493 58 Q N 1.342 120.761 119.800 -0.635 0.000 2.447 58 Q HA -0.110 4.230 4.340 -0.000 0.000 0.348 58 Q C -1.740 173.425 176.000 -1.392 0.000 1.421 58 Q CA 0.309 55.209 55.803 -1.505 0.000 0.978 58 Q CB -1.272 26.916 28.738 -0.917 0.000 1.191 58 Q HN 0.517 nan 8.270 nan 0.000 0.371 59 P HA -0.147 nan 4.420 nan 0.000 0.237 59 P C -0.088 177.083 177.300 -0.214 0.000 1.178 59 P CA 0.736 63.609 63.100 -0.378 0.000 0.766 59 P CB -0.176 31.446 31.700 -0.131 0.000 0.876 60 W N 1.100 122.350 121.300 -0.083 0.000 2.210 60 W HA 0.349 5.009 4.660 -0.000 0.000 0.330 60 W C -0.036 176.435 176.519 -0.079 0.000 1.334 60 W CA -0.725 56.523 57.345 -0.163 0.000 1.227 60 W CB -0.800 28.323 29.460 -0.562 0.000 1.178 60 W HN 0.044 nan 8.180 nan 0.000 0.560 61 H N 2.810 121.969 119.070 0.148 0.000 2.708 61 H HA 0.538 5.094 4.556 -0.000 0.000 0.320 61 H C -1.519 173.930 175.328 0.202 0.000 0.991 61 H CA -0.980 55.145 56.048 0.129 0.000 1.243 61 H CB 0.968 30.789 29.762 0.098 0.000 1.446 61 H HN 0.416 nan 8.280 nan 0.000 0.502 62 V N 5.624 125.346 119.914 -0.319 0.000 2.370 62 V HA 0.245 4.365 4.120 -0.000 0.000 0.283 62 V C -0.148 175.822 176.094 -0.208 0.000 1.023 62 V CA -0.805 61.426 62.300 -0.115 0.000 0.857 62 V CB 1.349 33.191 31.823 0.032 0.000 0.985 62 V HN 0.767 nan 8.190 nan 0.000 0.443 63 E N 3.846 124.047 120.200 0.001 0.000 2.081 63 E HA 0.381 4.731 4.350 -0.000 0.000 0.276 63 E C -0.948 175.646 176.600 -0.010 0.000 0.950 63 E CA -0.345 56.065 56.400 0.017 0.000 0.776 63 E CB 2.218 32.046 29.700 0.213 0.000 1.094 63 E HN 0.430 nan 8.360 nan 0.000 0.402 64 V N 3.729 123.574 119.914 -0.116 0.000 2.394 64 V HA 0.277 4.396 4.120 -0.000 0.000 0.282 64 V C 0.153 176.200 176.094 -0.079 0.000 1.031 64 V CA -0.735 61.489 62.300 -0.127 0.000 0.881 64 V CB 1.526 33.130 31.823 -0.364 0.000 0.982 64 V HN 0.326 nan 8.190 nan 0.000 0.451 65 V N 3.868 123.739 119.914 -0.070 0.000 2.540 65 V HA 0.731 4.851 4.120 -0.000 0.000 0.302 65 V C -0.019 176.023 176.094 -0.087 0.000 1.035 65 V CA -0.192 62.063 62.300 -0.075 0.000 0.873 65 V CB 1.712 33.485 31.823 -0.083 0.000 0.992 65 V HN 0.912 nan 8.190 nan 0.000 0.428 66 S N 1.589 117.270 115.700 -0.033 0.000 2.697 66 S HA 0.910 5.380 4.470 -0.000 0.000 0.289 66 S C 0.557 175.135 174.600 -0.037 0.000 1.149 66 S CA 0.027 58.217 58.200 -0.018 0.000 0.850 66 S CB 1.670 64.944 63.200 0.122 0.000 1.151 66 S HN 1.689 nan 8.310 nan 0.000 0.491 67 G N 1.587 110.353 108.800 -0.057 0.000 2.602 67 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.306 67 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.306 67 G C 1.165 176.052 174.900 -0.022 0.000 1.301 67 G CA 0.768 45.847 45.100 -0.036 0.000 0.974 67 G HN 1.484 nan 8.290 nan 0.000 0.547 68 A N -0.706 122.109 122.820 -0.008 0.000 1.948 68 A HA 0.180 4.500 4.320 -0.000 0.000 0.220 68 A C 3.046 180.635 177.584 0.008 0.000 1.177 68 A CA 3.695 55.732 52.037 -0.001 0.000 0.636 68 A CB -1.080 17.920 19.000 0.001 0.000 0.815 68 A HN 2.262 nan 8.150 nan 0.000 0.449 69 A N -0.273 122.552 122.820 0.007 0.000 1.902 69 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 69 A C 2.286 179.889 177.584 0.032 0.000 1.181 69 A CA 1.738 53.785 52.037 0.017 0.000 0.623 69 A CB -0.525 18.482 19.000 0.011 0.000 0.818 69 A HN 0.512 nan 8.150 nan 0.000 0.443 70 R N 0.063 120.572 120.500 0.015 0.000 2.081 70 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 70 R C 1.115 177.493 176.300 0.130 0.000 1.131 70 R CA 2.028 58.155 56.100 0.045 0.000 0.960 70 R CB -0.694 29.571 30.300 -0.059 0.000 0.856 70 R HN 0.450 nan 8.270 nan 0.000 0.436 71 D N 0.510 120.944 120.400 0.057 0.000 2.117 71 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 71 D C 2.159 178.477 176.300 0.029 0.000 0.987 71 D CA 1.124 55.146 54.000 0.036 0.000 0.829 71 D CB -0.219 40.585 40.800 0.006 0.000 0.961 71 D HN 0.304 nan 8.370 nan 0.000 0.460 72 R N -0.013 120.506 120.500 0.032 0.000 2.096 72 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 72 R C 2.287 178.611 176.300 0.040 0.000 1.127 72 R CA 0.462 56.577 56.100 0.025 0.000 0.968 72 R CB -0.407 29.908 30.300 0.025 0.000 0.861 72 R HN 0.146 nan 8.270 nan 0.000 0.440 73 L N 0.895 122.171 121.223 0.087 0.000 2.056 73 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 73 L C 2.278 179.206 176.870 0.097 0.000 1.078 73 L CA 1.901 56.821 54.840 0.134 0.000 0.749 73 L CB -0.675 41.510 42.059 0.210 0.000 0.901 73 L HN 0.108 nan 8.230 nan 0.000 0.433 74 A N -0.756 122.101 122.820 0.061 0.000 1.883 74 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 74 A C 2.144 179.605 177.584 -0.205 0.000 1.186 74 A CA 1.777 53.657 52.037 -0.262 0.000 0.624 74 A CB -0.613 18.201 19.000 -0.310 0.000 0.822 74 A HN 0.526 nan 8.150 nan 0.000 0.444 75 E N -0.093 120.043 120.200 -0.106 0.000 2.106 75 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 75 E C 2.305 178.858 176.600 -0.079 0.000 0.984 75 E CA 1.210 57.555 56.400 -0.092 0.000 0.806 75 E CB -0.695 28.972 29.700 -0.055 0.000 0.750 75 E HN 0.576 nan 8.360 nan 0.000 0.458 76 A N 0.940 123.732 122.820 -0.048 0.000 1.933 76 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 76 A C 2.366 179.908 177.584 -0.069 0.000 1.175 76 A CA 0.973 52.992 52.037 -0.030 0.000 0.628 76 A CB -0.598 18.410 19.000 0.014 0.000 0.814 76 A HN 0.184 nan 8.150 nan 0.000 0.444 77 L N -0.745 120.409 121.223 -0.115 0.000 2.056 77 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 77 L C 2.518 179.197 176.870 -0.317 0.000 1.078 77 L CA 0.909 55.614 54.840 -0.225 0.000 0.749 77 L CB -0.553 41.373 42.059 -0.222 0.000 0.901 77 L HN 0.229 nan 8.230 nan 0.000 0.433 78 V N -0.419 119.345 119.914 -0.250 0.000 2.332 78 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 78 V C 2.558 178.586 176.094 -0.111 0.000 1.055 78 V CA 2.413 64.591 62.300 -0.204 0.000 1.038 78 V CB -0.783 30.929 31.823 -0.185 0.000 0.651 78 V HN 0.491 nan 8.190 nan 0.000 0.450 79 T N 0.314 114.811 114.554 -0.095 0.000 2.737 79 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 79 T C 2.083 176.752 174.700 -0.052 0.000 1.038 79 T CA 1.563 63.630 62.100 -0.054 0.000 1.144 79 T CB -0.459 68.386 68.868 -0.038 0.000 0.866 79 T HN 0.567 nan 8.240 nan 0.000 0.434 80 A N 1.574 124.343 122.820 -0.085 0.000 1.908 80 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 80 A C 2.174 179.711 177.584 -0.078 0.000 1.181 80 A CA 1.899 53.905 52.037 -0.053 0.000 0.627 80 A CB -0.997 17.985 19.000 -0.030 0.000 0.818 80 A HN 0.697 nan 8.150 nan 0.000 0.445 81 H N 0.003 118.839 119.070 -0.390 0.000 2.353 81 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 81 H C 2.202 177.496 175.328 -0.056 0.000 1.090 81 H CA 1.721 57.607 56.048 -0.270 0.000 1.327 81 H CB -0.195 29.341 29.762 -0.377 0.000 1.383 81 H HN 0.398 nan 8.280 nan 0.000 0.508 82 A N 1.041 123.843 122.820 -0.030 0.000 1.930 82 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 82 A C 2.113 179.661 177.584 -0.061 0.000 1.175 82 A CA 1.377 53.389 52.037 -0.043 0.000 0.627 82 A CB -0.298 18.709 19.000 0.011 0.000 0.815 82 A HN 0.595 nan 8.150 nan 0.000 0.443 83 E N -0.184 119.995 120.200 -0.034 0.000 2.489 83 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 83 E C -0.403 176.196 176.600 -0.002 0.000 1.057 83 E CA 0.090 56.483 56.400 -0.013 0.000 0.866 83 E CB 0.116 29.818 29.700 0.005 0.000 0.916 83 E HN 0.400 nan 8.360 nan 0.000 0.500 84 E N 0.142 120.334 120.200 -0.014 0.000 2.722 84 E HA -0.250 4.100 4.350 -0.000 0.000 0.265 84 E C -0.363 176.288 176.600 0.084 0.000 1.081 84 E CA 0.630 57.039 56.400 0.016 0.000 0.781 84 E CB -1.667 28.022 29.700 -0.019 0.000 1.372 84 E HN 0.379 nan 8.360 nan 0.000 0.423 85 R N 0.572 121.159 120.500 0.145 0.000 4.164 85 R HA 0.208 4.548 4.340 -0.000 0.000 0.195 85 R C 0.097 176.539 176.300 0.236 0.000 1.712 85 R CA -0.170 56.023 56.100 0.155 0.000 1.457 85 R CB 0.233 30.611 30.300 0.130 0.000 1.387 85 R HN -0.127 nan 8.270 nan 0.000 0.785 86 V N 2.032 122.016 119.914 0.117 0.000 2.479 86 V HA 0.030 4.150 4.120 -0.000 0.000 0.281 86 V C 1.006 177.068 176.094 -0.053 0.000 1.031 86 V CA 0.356 62.615 62.300 -0.068 0.000 1.038 86 V CB 1.075 32.818 31.823 -0.134 0.000 0.981 86 V HN 0.582 nan 8.190 nan 0.000 0.478 87 T N 1.670 116.186 114.554 -0.064 0.000 3.585 87 T HA 0.321 4.671 4.350 -0.000 0.000 0.252 87 T C -0.512 174.181 174.700 -0.011 0.000 1.382 87 T CA -0.411 61.685 62.100 -0.008 0.000 1.584 87 T CB 0.605 69.506 68.868 0.055 0.000 0.892 87 T HN 0.340 nan 8.240 nan 0.000 0.671 88 V N 1.718 121.607 119.914 -0.042 0.000 2.614 88 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 88 V C 0.479 176.560 176.094 -0.022 0.000 1.049 88 V CA 0.138 62.446 62.300 0.012 0.000 1.038 88 V CB 0.981 32.805 31.823 0.002 0.000 0.980 88 V HN 0.623 nan 8.190 nan 0.000 0.481 89 D N 4.494 124.866 120.400 -0.047 0.000 2.240 89 D HA 0.054 4.694 4.640 -0.000 0.000 0.206 89 D C 0.048 176.065 176.300 -0.471 0.000 0.963 89 D CA 1.169 54.997 54.000 -0.286 0.000 0.863 89 D CB 0.134 40.682 40.800 -0.420 0.000 0.973 89 D HN 0.500 nan 8.370 nan 0.000 0.501 90 F N 2.665 122.652 119.950 0.062 0.000 2.361 90 F HA 0.310 4.837 4.527 -0.000 0.000 0.364 90 F C -1.593 174.233 175.800 0.042 0.000 1.120 90 F CA -2.168 55.865 58.000 0.054 0.000 1.102 90 F CB 0.929 39.970 39.000 0.069 0.000 1.183 90 F HN -0.225 nan 8.300 nan 0.000 0.476 91 P HA 0.047 nan 4.420 nan 0.000 0.274 91 P C -0.948 176.427 177.300 0.125 0.000 1.237 91 P CA -0.315 62.841 63.100 0.094 0.000 0.793 91 P CB 0.887 32.616 31.700 0.049 0.000 0.977 92 Y N 1.228 121.512 120.300 -0.026 0.000 2.326 92 Y HA 0.243 4.793 4.550 -0.000 0.000 0.333 92 Y C 0.898 176.771 175.900 -0.046 0.000 1.240 92 Y CA -0.027 58.044 58.100 -0.047 0.000 1.365 92 Y CB 0.759 39.175 38.460 -0.073 0.000 1.289 92 Y HN 0.321 nan 8.280 nan 0.000 0.548 93 R N 4.402 124.546 120.500 -0.593 0.000 2.480 93 R HA 0.220 4.560 4.340 -0.000 0.000 0.306 93 R C -0.860 175.143 176.300 -0.495 0.000 0.958 93 R CA -0.675 55.192 56.100 -0.388 0.000 0.861 93 R CB 0.904 31.032 30.300 -0.287 0.000 1.171 93 R HN 0.832 nan 8.270 nan 0.000 0.445 94 E N 2.113 122.215 120.200 -0.163 0.000 2.502 94 E HA -0.005 4.345 4.350 -0.000 0.000 0.261 94 E C 0.430 176.971 176.600 -0.099 0.000 0.974 94 E CA 1.547 57.918 56.400 -0.047 0.000 0.936 94 E CB 0.336 30.043 29.700 0.011 0.000 0.926 94 E HN 0.900 nan 8.360 nan 0.000 0.459 95 G N 1.817 110.600 108.800 -0.028 0.000 2.179 95 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.257 95 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.257 95 G C 1.007 175.848 174.900 -0.097 0.000 1.010 95 G CA 0.644 45.730 45.100 -0.023 0.000 0.736 95 G HN 0.720 nan 8.290 nan 0.000 0.513 96 L N -2.214 118.837 121.223 -0.287 0.000 2.051 96 L HA 0.421 4.761 4.340 -0.000 0.000 0.214 96 L C 1.453 178.108 176.870 -0.358 0.000 1.076 96 L CA 2.578 57.102 54.840 -0.527 0.000 0.758 96 L CB -0.889 40.540 42.059 -1.049 0.000 0.890 96 L HN 0.564 nan 8.230 nan 0.000 0.433 97 F N 0.435 120.413 119.950 0.046 0.000 2.646 97 F HA 0.720 5.247 4.527 -0.000 0.000 0.364 97 F C -0.065 175.769 175.800 0.058 0.000 1.137 97 F CA -1.732 56.301 58.000 0.056 0.000 1.085 97 F CB 0.999 40.051 39.000 0.086 0.000 1.331 97 F HN 0.217 nan 8.300 nan 0.000 0.472 98 Q N 0.557 120.480 119.800 0.205 0.000 2.433 98 Q HA 0.733 5.073 4.340 -0.000 0.000 0.279 98 Q C 0.726 176.785 176.000 0.097 0.000 1.105 98 Q CA -0.094 55.785 55.803 0.127 0.000 0.815 98 Q CB 2.473 31.262 28.738 0.085 0.000 1.403 98 Q HN 0.735 nan 8.270 nan 0.000 0.435 99 G N 0.544 109.387 108.800 0.072 0.000 2.556 99 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.283 99 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.283 99 G C 0.775 175.702 174.900 0.044 0.000 1.177 99 G CA 0.170 45.300 45.100 0.050 0.000 0.978 99 G HN 0.528 nan 8.290 nan 0.000 0.554 100 V N 1.693 121.626 119.914 0.030 0.000 2.594 100 V HA -0.038 4.082 4.120 -0.000 0.000 0.253 100 V C 2.909 179.005 176.094 0.002 0.000 1.069 100 V CA 2.804 65.112 62.300 0.014 0.000 1.082 100 V CB -0.512 31.314 31.823 0.005 0.000 0.680 100 V HN 0.509 nan 8.190 nan 0.000 0.469 101 L N -0.558 120.676 121.223 0.019 0.000 2.083 101 L HA -0.183 4.156 4.340 -0.000 0.000 0.209 101 L C 2.594 179.434 176.870 -0.050 0.000 1.083 101 L CA 1.824 56.645 54.840 -0.030 0.000 0.752 101 L CB -0.776 41.332 42.059 0.081 0.000 0.899 101 L HN 0.371 nan 8.230 nan 0.000 0.433 102 Q N 0.840 120.675 119.800 0.059 0.000 2.079 102 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 102 Q C 1.938 177.960 176.000 0.037 0.000 0.974 102 Q CA 1.642 57.493 55.803 0.081 0.000 0.840 102 Q CB -0.073 28.736 28.738 0.118 0.000 0.898 102 Q HN 0.447 nan 8.270 nan 0.000 0.430 103 E N -0.336 119.878 120.200 0.024 0.000 2.085 103 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 103 E C 2.157 178.758 176.600 0.002 0.000 0.994 103 E CA 1.190 57.599 56.400 0.015 0.000 0.801 103 E CB -0.089 29.618 29.700 0.011 0.000 0.743 103 E HN 0.309 nan 8.360 nan 0.000 0.453 104 R N 0.359 120.844 120.500 -0.025 0.000 2.081 104 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 104 R C 2.501 178.791 176.300 -0.015 0.000 1.131 104 R CA 1.304 57.381 56.100 -0.038 0.000 0.960 104 R CB -0.250 29.997 30.300 -0.087 0.000 0.856 104 R HN 0.051 nan 8.270 nan 0.000 0.436 105 R N 0.800 121.271 120.500 -0.047 0.000 2.081 105 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 105 R C 2.179 178.536 176.300 0.095 0.000 1.131 105 R CA 1.557 57.672 56.100 0.025 0.000 0.960 105 R CB -0.258 30.029 30.300 -0.021 0.000 0.856 105 R HN 0.224 nan 8.270 nan 0.000 0.436 106 A N 0.834 123.685 122.820 0.051 0.000 1.877 106 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 106 A C 1.852 179.434 177.584 -0.003 0.000 1.186 106 A CA 2.016 54.072 52.037 0.031 0.000 0.620 106 A CB -0.853 18.168 19.000 0.035 0.000 0.822 106 A HN 0.624 nan 8.150 nan 0.000 0.443 107 D N -1.557 118.851 120.400 0.012 0.000 2.117 107 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 107 D C 1.667 177.961 176.300 -0.010 0.000 0.987 107 D CA 1.599 55.599 54.000 -0.001 0.000 0.829 107 D CB -0.238 40.569 40.800 0.012 0.000 0.961 107 D HN 0.396 nan 8.370 nan 0.000 0.460 108 F N 0.837 120.726 119.950 -0.103 0.000 2.075 108 F HA 0.019 4.546 4.527 -0.000 0.000 0.297 108 F C 2.176 177.856 175.800 -0.199 0.000 1.113 108 F CA 2.179 60.102 58.000 -0.127 0.000 1.218 108 F CB -0.886 38.043 39.000 -0.118 0.000 0.984 108 F HN 0.002 nan 8.300 nan 0.000 0.472 109 G N -0.349 108.108 108.800 -0.572 0.000 2.476 109 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 109 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 109 G C 1.801 176.226 174.900 -0.790 0.000 1.164 109 G CA 1.152 45.736 45.100 -0.861 0.000 0.768 109 G HN 0.469 nan 8.290 nan 0.000 0.560 110 S N 0.268 115.759 115.700 -0.348 0.000 2.356 110 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 110 S C 2.423 176.904 174.600 -0.199 0.000 1.032 110 S CA 1.286 59.381 58.200 -0.174 0.000 1.005 110 S CB -0.208 62.946 63.200 -0.076 0.000 0.867 110 S HN 0.420 nan 8.310 nan 0.000 0.449 111 R N 0.394 120.755 120.500 -0.231 0.000 2.081 111 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 111 R C 2.348 178.497 176.300 -0.252 0.000 1.131 111 R CA 1.077 57.067 56.100 -0.183 0.000 0.960 111 R CB -0.528 29.701 30.300 -0.120 0.000 0.856 111 R HN 0.273 nan 8.270 nan 0.000 0.436 112 L N -0.134 120.798 121.223 -0.485 0.000 1.994 112 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 112 L C 1.791 178.474 176.870 -0.312 0.000 1.071 112 L CA 1.777 56.312 54.840 -0.507 0.000 0.745 112 L CB -0.506 41.009 42.059 -0.906 0.000 0.892 112 L HN 0.079 nan 8.230 nan 0.000 0.431 113 Y N 0.013 120.136 120.300 -0.296 0.000 2.224 113 Y HA -0.065 4.484 4.550 -0.000 0.000 0.289 113 Y C 2.613 178.413 175.900 -0.166 0.000 1.146 113 Y CA 0.627 58.587 58.100 -0.233 0.000 1.182 113 Y CB -1.593 36.757 38.460 -0.183 0.000 0.983 113 Y HN 0.317 nan 8.280 nan 0.000 0.524 114 A N 0.056 122.875 122.820 -0.002 0.000 1.898 114 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 114 A C 2.506 180.068 177.584 -0.038 0.000 1.181 114 A CA 1.759 53.783 52.037 -0.022 0.000 0.620 114 A CB -1.088 17.891 19.000 -0.035 0.000 0.819 114 A HN 0.360 nan 8.150 nan 0.000 0.442 115 A N -0.498 122.284 122.820 -0.064 0.000 1.969 115 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 115 A C 2.050 179.602 177.584 -0.052 0.000 1.169 115 A CA 1.319 53.320 52.037 -0.060 0.000 0.635 115 A CB -0.480 18.475 19.000 -0.075 0.000 0.810 115 A HN 0.457 nan 8.150 nan 0.000 0.445 116 L N -1.254 119.929 121.223 -0.066 0.000 2.395 116 L HA 0.121 4.461 4.340 -0.000 0.000 0.218 116 L C 1.680 178.528 176.870 -0.036 0.000 1.130 116 L CA 0.616 55.419 54.840 -0.062 0.000 0.826 116 L CB -0.286 41.693 42.059 -0.133 0.000 0.941 116 L HN 0.574 nan 8.230 nan 0.000 0.451 117 G N 1.094 109.876 108.800 -0.031 0.000 2.198 117 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 117 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 117 G C -0.016 174.863 174.900 -0.035 0.000 1.042 117 G CA 0.012 45.097 45.100 -0.025 0.000 0.791 117 G HN 0.303 nan 8.290 nan 0.000 0.502 118 I N 0.400 120.939 120.570 -0.052 0.000 2.474 118 I HA 0.678 4.848 4.170 -0.000 0.000 0.294 118 I C 0.599 176.645 176.117 -0.118 0.000 1.005 118 I CA -0.819 60.421 61.300 -0.101 0.000 1.113 118 I CB 2.047 39.947 38.000 -0.168 0.000 1.289 118 I HN 0.260 nan 8.210 nan 0.000 0.436 119 A N 5.074 127.824 122.820 -0.117 0.000 2.306 119 A HA 0.436 4.756 4.320 -0.000 0.000 0.314 119 A C 1.166 178.643 177.584 -0.178 0.000 1.164 119 A CA -0.525 51.450 52.037 -0.103 0.000 0.822 119 A CB 0.766 19.730 19.000 -0.059 0.000 1.130 119 A HN 0.920 nan 8.150 nan 0.000 0.496 120 R N 0.615 121.021 120.500 -0.158 0.000 2.170 120 R HA -0.188 4.151 4.340 -0.000 0.000 0.242 120 R C 1.127 177.357 176.300 -0.116 0.000 1.145 120 R CA 2.181 58.177 56.100 -0.173 0.000 0.984 120 R CB -0.022 30.256 30.300 -0.037 0.000 0.869 120 R HN 0.925 nan 8.270 nan 0.000 0.455 121 D N -0.516 119.839 120.400 -0.076 0.000 2.347 121 D HA -0.126 4.514 4.640 -0.000 0.000 0.213 121 D C -0.025 176.243 176.300 -0.054 0.000 0.985 121 D CA 0.393 54.363 54.000 -0.050 0.000 0.879 121 D CB -0.035 40.747 40.800 -0.030 0.000 0.919 121 D HN 0.319 nan 8.370 nan 0.000 0.526 122 Q N 1.059 120.811 119.800 -0.079 0.000 3.181 122 Q HA 0.142 4.482 4.340 -0.000 0.000 0.293 122 Q C 0.666 176.629 176.000 -0.063 0.000 1.406 122 Q CA -0.220 55.544 55.803 -0.065 0.000 1.026 122 Q CB 0.402 29.099 28.738 -0.068 0.000 1.630 122 Q HN 0.102 nan 8.270 nan 0.000 0.553 123 T N 0.435 114.965 114.554 -0.040 0.000 2.653 123 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 123 T C 0.951 175.651 174.700 0.000 0.000 1.035 123 T CA 1.754 63.843 62.100 -0.019 0.000 1.154 123 T CB -0.038 68.827 68.868 -0.004 0.000 0.862 123 T HN 0.470 nan 8.240 nan 0.000 0.441 124 D N 0.826 121.226 120.400 0.001 0.000 2.144 124 D HA 0.026 4.666 4.640 -0.000 0.000 0.200 124 D C 2.132 178.443 176.300 0.018 0.000 0.978 124 D CA 0.620 54.627 54.000 0.013 0.000 0.833 124 D CB -0.408 40.397 40.800 0.008 0.000 0.961 124 D HN 0.321 nan 8.370 nan 0.000 0.470 125 L N 0.079 121.303 121.223 0.003 0.000 2.093 125 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 125 L C 2.409 179.304 176.870 0.043 0.000 1.085 125 L CA 0.488 55.336 54.840 0.012 0.000 0.755 125 L CB -0.245 41.803 42.059 -0.018 0.000 0.904 125 L HN 0.041 nan 8.230 nan 0.000 0.435 126 L N -0.854 120.374 121.223 0.009 0.000 2.131 126 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 126 L C 2.814 179.769 176.870 0.141 0.000 1.092 126 L CA 0.911 55.787 54.840 0.059 0.000 0.759 126 L CB -0.421 41.623 42.059 -0.026 0.000 0.903 126 L HN 0.350 nan 8.230 nan 0.000 0.435 127 Q N -0.289 119.565 119.800 0.089 0.000 2.046 127 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 127 Q C 2.312 178.339 176.000 0.046 0.000 0.975 127 Q CA 1.692 57.544 55.803 0.082 0.000 0.836 127 Q CB -0.539 28.243 28.738 0.074 0.000 0.896 127 Q HN 0.564 nan 8.270 nan 0.000 0.428 128 G N 0.166 108.999 108.800 0.055 0.000 2.440 128 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 128 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 128 G C 1.368 176.300 174.900 0.053 0.000 1.154 128 G CA 0.991 46.115 45.100 0.040 0.000 0.767 128 G HN 0.408 nan 8.290 nan 0.000 0.552 129 Y N 1.937 122.247 120.300 0.016 0.000 2.145 129 Y HA -0.091 4.459 4.550 -0.000 0.000 0.286 129 Y C 2.570 178.489 175.900 0.032 0.000 1.145 129 Y CA 1.982 60.116 58.100 0.057 0.000 1.148 129 Y CB -0.321 38.192 38.460 0.089 0.000 0.981 129 Y HN 0.137 nan 8.280 nan 0.000 0.507 130 N N -0.574 118.021 118.700 -0.177 0.000 2.309 130 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 130 N C 1.639 176.903 175.510 -0.409 0.000 1.018 130 N CA 1.594 54.451 53.050 -0.322 0.000 0.876 130 N CB -0.264 38.176 38.487 -0.078 0.000 0.972 130 N HN 0.429 nan 8.380 nan 0.000 0.434 131 T N 0.823 115.188 114.554 -0.314 0.000 2.777 131 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 131 T C 1.779 176.272 174.700 -0.345 0.000 1.040 131 T CA 1.118 63.023 62.100 -0.325 0.000 1.141 131 T CB -0.092 68.665 68.868 -0.185 0.000 0.868 131 T HN 0.191 nan 8.240 nan 0.000 0.444 132 E N 1.629 121.649 120.200 -0.301 0.000 2.153 132 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 132 E C 2.351 178.640 176.600 -0.518 0.000 0.988 132 E CA 1.416 57.647 56.400 -0.283 0.000 0.811 132 E CB -0.366 29.271 29.700 -0.105 0.000 0.746 132 E HN 0.572 nan 8.360 nan 0.000 0.466 133 S N -0.335 114.908 115.700 -0.761 0.000 2.402 133 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 133 S C 1.976 176.115 174.600 -0.769 0.000 1.021 133 S CA 0.973 58.473 58.200 -1.168 0.000 0.974 133 S CB -0.474 62.178 63.200 -0.915 0.000 0.800 133 S HN 0.321 nan 8.310 nan 0.000 0.484 134 L N 0.305 121.167 121.223 -0.602 0.000 2.478 134 L HA 0.198 4.538 4.340 -0.000 0.000 0.223 134 L C 2.302 178.663 176.870 -0.849 0.000 1.140 134 L CA 0.571 55.060 54.840 -0.584 0.000 0.842 134 L CB -0.222 41.539 42.059 -0.498 0.000 0.953 134 L HN 0.206 nan 8.230 nan 0.000 0.452 135 R N -0.427 119.627 120.500 -0.744 0.000 2.480 135 R HA 0.114 4.454 4.340 -0.000 0.000 0.277 135 R C -0.309 175.622 176.300 -0.615 0.000 1.008 135 R CA -0.260 55.403 56.100 -0.729 0.000 1.090 135 R CB 0.165 30.244 30.300 -0.368 0.000 1.234 135 R HN 0.082 nan 8.270 nan 0.000 0.549 136 F N -1.139 118.660 119.950 -0.251 0.000 3.084 136 F HA -0.316 4.211 4.527 -0.000 0.000 0.286 136 F C -0.314 175.471 175.800 -0.024 0.000 0.855 136 F CA 0.217 58.098 58.000 -0.198 0.000 1.091 136 F CB -3.010 35.877 39.000 -0.190 0.000 1.177 136 F HN 0.214 nan 8.300 nan 0.000 0.542 137 Y N -1.671 118.688 120.300 0.099 0.000 3.825 137 Y HA -0.045 4.505 4.550 -0.000 0.000 0.221 137 Y C 1.619 177.677 175.900 0.262 0.000 1.195 137 Y CA 1.442 59.662 58.100 0.200 0.000 1.699 137 Y CB -1.545 37.144 38.460 0.381 0.000 1.531 137 Y HN 1.091 nan 8.280 nan 0.000 0.640 138 G N -1.745 107.186 108.800 0.219 0.000 2.162 138 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.260 138 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.260 138 G C 0.473 175.436 174.900 0.104 0.000 0.976 138 G CA 0.070 45.265 45.100 0.160 0.000 0.655 138 G HN 1.584 nan 8.290 nan 0.000 0.533 139 A N 0.779 123.572 122.820 -0.045 0.000 2.498 139 A HA 0.603 4.923 4.320 -0.000 0.000 0.239 139 A C 0.004 177.377 177.584 -0.350 0.000 1.068 139 A CA -0.116 51.637 52.037 -0.473 0.000 0.766 139 A CB 0.564 18.903 19.000 -1.100 0.000 1.003 139 A HN 0.179 nan 8.150 nan 0.000 0.497 140 P HA -0.005 nan 4.420 nan 0.000 0.236 140 P C -0.101 176.631 177.300 -0.945 0.000 1.177 140 P CA 1.232 63.959 63.100 -0.622 0.000 0.773 140 P CB 0.110 31.398 31.700 -0.688 0.000 0.878 141 H N -1.839 116.830 119.070 -0.667 0.000 2.895 141 H HA 0.529 5.085 4.556 -0.000 0.000 0.373 141 H C -0.946 173.811 175.328 -0.951 0.000 1.174 141 H CA -0.856 54.643 56.048 -0.914 0.000 1.144 141 H CB 2.762 31.561 29.762 -1.606 0.000 1.793 141 H HN -0.268 nan 8.280 nan 0.000 0.551 142 V N 0.674 120.260 119.914 -0.546 0.000 2.808 142 V HA 0.734 4.854 4.120 -0.000 0.000 0.308 142 V C -0.875 175.225 176.094 0.009 0.000 1.099 142 V CA -0.379 61.695 62.300 -0.377 0.000 0.920 142 V CB 1.623 32.868 31.823 -0.963 0.000 1.014 142 V HN 1.060 nan 8.190 nan 0.000 0.425 146 F N 1.758 121.813 119.950 0.175 0.000 2.379 146 F HA 0.842 5.369 4.527 -0.000 0.000 0.332 146 F C 0.875 176.796 175.800 0.201 0.000 1.096 146 F CA 0.028 58.153 58.000 0.208 0.000 1.105 146 F CB 1.692 40.843 39.000 0.252 0.000 1.189 146 F HN 0.506 nan 8.300 nan 0.000 0.515 147 A N 2.978 126.036 122.820 0.398 0.000 2.532 147 A HA 0.832 5.152 4.320 -0.000 0.000 0.290 147 A C -2.848 174.875 177.584 0.232 0.000 1.143 147 A CA -2.071 50.137 52.037 0.284 0.000 0.728 147 A CB 1.234 20.404 19.000 0.283 0.000 1.317 147 A HN 0.432 nan 8.150 nan 0.000 0.414 148 P HA 0.096 nan 4.420 nan 0.000 0.268 148 P C 0.275 177.638 177.300 0.105 0.000 1.208 148 P CA -0.071 63.086 63.100 0.094 0.000 0.777 148 P CB 0.461 32.194 31.700 0.056 0.000 0.875 149 N N 1.718 120.449 118.700 0.051 0.000 2.272 149 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 149 N C 0.916 176.442 175.510 0.026 0.000 1.014 149 N CA 1.105 54.168 53.050 0.022 0.000 0.870 149 N CB -0.629 37.856 38.487 -0.005 0.000 0.975 149 N HN 0.520 nan 8.380 nan 0.000 0.433 150 N N -0.463 118.264 118.700 0.045 0.000 2.276 150 N HA -0.001 4.739 4.740 -0.000 0.000 0.212 150 N C -0.616 174.950 175.510 0.093 0.000 1.127 150 N CA -0.065 53.015 53.050 0.050 0.000 0.834 150 N CB -0.714 37.790 38.487 0.029 0.000 1.014 150 N HN -0.230 nan 8.380 nan 0.000 0.491 151 T N 1.814 116.462 114.554 0.157 0.000 2.866 151 T HA 0.067 4.417 4.350 -0.000 0.000 0.293 151 T C 0.398 175.227 174.700 0.215 0.000 1.005 151 T CA 0.524 62.751 62.100 0.212 0.000 1.162 151 T CB 0.352 69.431 68.868 0.350 0.000 0.968 151 T HN 0.571 nan 8.240 nan 0.000 0.530 152 E N 2.649 122.925 120.200 0.126 0.000 2.469 152 E HA 0.777 5.127 4.350 -0.000 0.000 0.237 152 E C 1.290 177.918 176.600 0.048 0.000 0.840 152 E CA -0.462 55.993 56.400 0.092 0.000 0.894 152 E CB -0.387 29.351 29.700 0.064 0.000 1.681 152 E HN 0.282 nan 8.360 nan 0.000 0.401 153 A N 0.161 122.997 122.820 0.027 0.000 1.883 153 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 153 A C 2.083 179.675 177.584 0.014 0.000 1.186 153 A CA 2.046 54.088 52.037 0.008 0.000 0.624 153 A CB -0.779 18.224 19.000 0.004 0.000 0.822 153 A HN 0.487 nan 8.150 nan 0.000 0.444 154 R N -0.688 119.826 120.500 0.022 0.000 2.073 154 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 154 R C 2.058 178.381 176.300 0.039 0.000 1.134 154 R CA 1.603 57.720 56.100 0.027 0.000 0.952 154 R CB -0.502 29.812 30.300 0.023 0.000 0.850 154 R HN 0.575 nan 8.270 nan 0.000 0.433 155 I N 0.689 121.285 120.570 0.042 0.000 2.252 155 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 155 I C 2.615 178.771 176.117 0.065 0.000 1.102 155 I CA 1.135 62.469 61.300 0.057 0.000 1.385 155 I CB -0.405 37.631 38.000 0.061 0.000 1.064 155 I HN 0.187 nan 8.210 nan 0.000 0.414 156 A N 0.996 123.833 122.820 0.029 0.000 1.933 156 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 156 A C 2.434 180.028 177.584 0.016 0.000 1.175 156 A CA 1.840 53.867 52.037 -0.017 0.000 0.628 156 A CB -1.402 17.534 19.000 -0.105 0.000 0.814 156 A HN 0.468 nan 8.150 nan 0.000 0.444 157 G N -0.034 108.784 108.800 0.029 0.000 2.446 157 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 157 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 157 G C 0.527 175.478 174.900 0.084 0.000 1.168 157 G CA 0.937 46.061 45.100 0.040 0.000 0.771 157 G HN 0.475 nan 8.290 nan 0.000 0.551 161 I N 0.592 121.176 120.570 0.025 0.000 2.151 161 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 161 I C 2.366 178.408 176.117 -0.126 0.000 1.080 161 I CA 2.023 63.314 61.300 -0.014 0.000 1.339 161 I CB -0.264 37.774 38.000 0.064 0.000 1.039 161 I HN 0.313 nan 8.210 nan 0.000 0.409 162 Y N 1.682 121.801 120.300 -0.301 0.000 2.097 162 Y HA -0.310 4.240 4.550 -0.000 0.000 0.282 162 Y C 2.543 178.212 175.900 -0.386 0.000 1.152 162 Y CA 1.605 59.341 58.100 -0.606 0.000 1.136 162 Y CB -0.499 37.324 38.460 -1.063 0.000 0.975 162 Y HN 0.127 nan 8.280 nan 0.000 0.498 163 A N 0.017 122.711 122.820 -0.211 0.000 1.892 163 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 163 A C 2.166 179.567 177.584 -0.305 0.000 1.188 163 A CA 2.206 54.111 52.037 -0.221 0.000 0.631 163 A CB -1.014 17.954 19.000 -0.054 0.000 0.822 163 A HN 0.602 nan 8.150 nan 0.000 0.447 164 Q N -0.534 119.124 119.800 -0.236 0.000 2.119 164 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 164 Q C 2.006 177.842 176.000 -0.274 0.000 0.972 164 Q CA 2.380 58.058 55.803 -0.208 0.000 0.847 164 Q CB -0.794 27.862 28.738 -0.136 0.000 0.903 164 Q HN 0.607 nan 8.270 nan 0.000 0.433 165 T N 1.067 115.408 114.554 -0.356 0.000 2.708 165 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 165 T C 0.822 175.240 174.700 -0.469 0.000 1.037 165 T CA 0.779 62.654 62.100 -0.374 0.000 1.146 165 T CB -0.401 68.225 68.868 -0.403 0.000 0.865 165 T HN 0.250 nan 8.240 nan 0.000 0.435 172 A N 1.155 123.964 122.820 -0.019 0.000 2.019 172 A HA -0.105 4.214 4.320 -0.000 0.000 0.219 172 A C 1.474 178.946 177.584 -0.186 0.000 1.164 172 A CA 1.345 53.327 52.037 -0.090 0.000 0.644 172 A CB -0.670 18.266 19.000 -0.107 0.000 0.805 172 A HN 0.684 nan 8.150 nan 0.000 0.449 173 H N -1.526 117.541 119.070 -0.005 0.000 2.520 173 H HA 0.277 4.833 4.556 -0.000 0.000 0.284 173 H C 1.459 176.854 175.328 0.113 0.000 1.037 173 H CA 0.378 56.451 56.048 0.042 0.000 1.168 173 H CB 0.093 29.873 29.762 0.031 0.000 1.497 173 H HN 0.617 nan 8.280 nan 0.000 0.547 174 G N 1.818 110.713 108.800 0.159 0.000 2.160 174 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 174 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 174 G C 0.155 175.221 174.900 0.277 0.000 1.008 174 G CA 0.046 45.266 45.100 0.199 0.000 0.724 174 G HN 0.357 nan 8.290 nan 0.000 0.514 175 I N 1.387 122.059 120.570 0.170 0.000 2.315 175 I HA 0.560 4.730 4.170 -0.000 0.000 0.291 175 I C 0.950 177.125 176.117 0.098 0.000 1.006 175 I CA -0.293 61.045 61.300 0.063 0.000 1.265 175 I CB 1.423 39.429 38.000 0.010 0.000 1.387 175 I HN 0.289 nan 8.210 nan 0.000 0.475 176 A N 5.332 128.249 122.820 0.162 0.000 2.304 176 A HA 0.760 5.080 4.320 -0.000 0.000 0.271 176 A C 0.091 177.895 177.584 0.367 0.000 1.091 176 A CA -0.208 51.948 52.037 0.197 0.000 0.812 176 A CB 0.590 19.664 19.000 0.123 0.000 1.056 176 A HN 0.761 nan 8.150 nan 0.000 0.489 177 S N -1.126 114.752 115.700 0.296 0.000 2.607 177 S HA 0.602 5.072 4.470 -0.000 0.000 0.273 177 S C -1.079 173.715 174.600 0.323 0.000 1.148 177 S CA -0.654 57.759 58.200 0.355 0.000 0.833 177 S CB 1.224 64.512 63.200 0.146 0.000 1.130 177 S HN 1.521 nan 8.310 nan 0.000 0.470 178 C N 3.244 122.757 119.300 0.354 0.000 2.442 178 C HA 0.699 5.159 4.460 -0.000 0.000 0.335 178 C C -2.872 172.244 174.990 0.209 0.000 1.134 178 C CA -1.498 57.684 59.018 0.272 0.000 1.344 178 C CB 0.953 28.916 27.740 0.372 0.000 1.956 178 C HN 0.783 nan 8.230 nan 0.000 0.438 179 P HA 0.267 nan 4.420 nan 0.000 0.276 179 P C -1.358 176.004 177.300 0.103 0.000 1.230 179 P CA 0.420 63.570 63.100 0.083 0.000 0.776 179 P CB 0.625 32.340 31.700 0.026 0.000 0.888 180 Q N 1.483 121.335 119.800 0.086 0.000 2.294 180 Q HA 0.447 4.787 4.340 -0.000 0.000 0.264 180 Q C 0.624 176.609 176.000 -0.025 0.000 0.992 180 Q CA -0.608 55.235 55.803 0.067 0.000 0.747 180 Q CB 1.971 30.774 28.738 0.108 0.000 1.262 180 Q HN 0.455 nan 8.270 nan 0.000 0.452 181 A N 2.620 125.400 122.820 -0.067 0.000 1.969 181 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 181 A C 1.730 178.988 177.584 -0.542 0.000 1.169 181 A CA 1.003 52.945 52.037 -0.159 0.000 0.635 181 A CB -0.204 18.770 19.000 -0.044 0.000 0.810 181 A HN 0.736 nan 8.150 nan 0.000 0.445 182 L N 0.114 121.006 121.223 -0.551 0.000 2.051 182 L HA -0.206 4.134 4.340 -0.000 0.000 0.214 182 L C 2.179 178.795 176.870 -0.425 0.000 1.076 182 L CA 1.988 56.385 54.840 -0.739 0.000 0.758 182 L CB -0.501 41.420 42.059 -0.231 0.000 0.890 182 L HN 0.429 nan 8.230 nan 0.000 0.433 183 L N -0.557 120.581 121.223 -0.142 0.000 2.191 183 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 183 L C 2.562 179.467 176.870 0.059 0.000 1.103 183 L CA 1.279 56.148 54.840 0.049 0.000 0.769 183 L CB -0.962 41.161 42.059 0.107 0.000 0.908 183 L HN 0.561 nan 8.230 nan 0.000 0.438 184 S N -0.645 115.028 115.700 -0.045 0.000 2.515 184 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 184 S C 1.709 176.422 174.600 0.188 0.000 0.987 184 S CA 0.413 58.651 58.200 0.062 0.000 0.936 184 S CB -0.675 62.586 63.200 0.101 0.000 0.766 184 S HN 0.454 nan 8.310 nan 0.000 0.528 185 F N 0.022 119.927 119.950 -0.074 0.000 2.661 185 F HA 0.142 4.669 4.527 -0.000 0.000 0.298 185 F C 0.438 175.827 175.800 -0.685 0.000 1.137 185 F CA -0.077 57.709 58.000 -0.356 0.000 1.454 185 F CB -0.005 38.717 39.000 -0.463 0.000 1.103 185 F HN 0.278 nan 8.300 nan 0.000 0.577 186 Y N -0.872 119.569 120.300 0.234 0.000 2.669 186 Y HA 0.446 4.996 4.550 -0.000 0.000 0.302 186 Y C 1.304 177.287 175.900 0.140 0.000 1.000 186 Y CA -0.709 57.488 58.100 0.162 0.000 1.222 186 Y CB -0.366 38.176 38.460 0.136 0.000 1.209 186 Y HN -0.019 nan 8.280 nan 0.000 0.571 187 A N -0.033 122.891 122.820 0.173 0.000 1.917 187 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 187 A C 1.975 179.683 177.584 0.207 0.000 1.182 187 A CA 2.530 54.674 52.037 0.180 0.000 0.633 187 A CB -0.448 18.636 19.000 0.141 0.000 0.819 187 A HN 0.565 nan 8.150 nan 0.000 0.448 188 D N -1.369 119.128 120.400 0.162 0.000 2.144 188 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 188 D C 1.903 178.293 176.300 0.149 0.000 0.984 188 D CA 1.914 55.997 54.000 0.137 0.000 0.834 188 D CB -0.116 40.744 40.800 0.100 0.000 0.955 188 D HN 0.371 nan 8.370 nan 0.000 0.465 189 T N -0.743 113.917 114.554 0.178 0.000 2.708 189 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 189 T C 2.061 176.862 174.700 0.169 0.000 1.037 189 T CA 1.234 63.431 62.100 0.161 0.000 1.146 189 T CB -0.352 68.622 68.868 0.177 0.000 0.865 189 T HN 0.001 nan 8.240 nan 0.000 0.435 190 V N 1.424 121.470 119.914 0.219 0.000 2.295 190 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 190 V C 2.657 178.913 176.094 0.270 0.000 1.049 190 V CA 1.623 64.076 62.300 0.255 0.000 1.024 190 V CB -0.576 31.420 31.823 0.288 0.000 0.648 190 V HN 0.362 nan 8.190 nan 0.000 0.447 191 R N -0.032 120.634 120.500 0.278 0.000 2.083 191 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 191 R C 2.458 178.806 176.300 0.079 0.000 1.137 191 R CA 1.629 57.823 56.100 0.156 0.000 0.951 191 R CB -0.651 29.724 30.300 0.125 0.000 0.851 191 R HN 0.548 nan 8.270 nan 0.000 0.434 192 A N 1.173 124.045 122.820 0.087 0.000 1.902 192 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 192 A C 1.959 179.575 177.584 0.054 0.000 1.181 192 A CA 1.291 53.362 52.037 0.057 0.000 0.623 192 A CB -0.286 18.750 19.000 0.059 0.000 0.818 192 A HN 0.193 nan 8.150 nan 0.000 0.443 193 E N -0.045 120.201 120.200 0.077 0.000 2.077 193 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 193 E C 1.830 178.466 176.600 0.060 0.000 0.989 193 E CA 1.103 57.545 56.400 0.070 0.000 0.800 193 E CB -0.274 29.481 29.700 0.092 0.000 0.746 193 E HN 0.688 nan 8.360 nan 0.000 0.452 194 L N -0.786 120.479 121.223 0.071 0.000 2.567 194 L HA 0.203 4.543 4.340 -0.000 0.000 0.225 194 L C 1.213 178.090 176.870 0.010 0.000 1.119 194 L CA 0.339 55.211 54.840 0.053 0.000 0.871 194 L CB 0.021 42.137 42.059 0.095 0.000 1.036 194 L HN 0.159 nan 8.230 nan 0.000 0.459 195 G N 1.105 109.904 108.800 -0.002 0.000 2.221 195 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 195 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 195 G C 0.071 174.924 174.900 -0.078 0.000 1.041 195 G CA 0.077 45.160 45.100 -0.029 0.000 0.807 195 G HN 0.123 nan 8.290 nan 0.000 0.502 196 V N 0.239 120.076 119.914 -0.127 0.000 2.498 196 V HA 0.530 4.650 4.120 -0.000 0.000 0.279 196 V C 0.480 176.444 176.094 -0.217 0.000 1.048 196 V CA -0.144 61.994 62.300 -0.270 0.000 0.967 196 V CB 1.555 33.032 31.823 -0.576 0.000 0.988 196 V HN 0.441 nan 8.190 nan 0.000 0.473 197 E N 3.251 123.320 120.200 -0.217 0.000 2.288 197 E HA 0.389 4.739 4.350 -0.000 0.000 0.268 197 E C -0.213 176.295 176.600 -0.153 0.000 0.885 197 E CA -0.907 55.407 56.400 -0.145 0.000 0.767 197 E CB 1.380 31.017 29.700 -0.104 0.000 1.220 197 E HN 0.637 nan 8.360 nan 0.000 0.427 198 N N 1.644 120.287 118.700 -0.094 0.000 2.740 198 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 198 N C -1.527 173.944 175.510 -0.065 0.000 1.062 198 N CA 0.959 53.966 53.050 -0.070 0.000 0.704 198 N CB -0.542 37.901 38.487 -0.072 0.000 0.968 198 N HN 0.413 nan 8.380 nan 0.000 0.547 199 R N -0.121 120.354 120.500 -0.042 0.000 2.698 199 R HA 0.418 4.758 4.340 -0.000 0.000 0.275 199 R C -0.582 175.858 176.300 0.233 0.000 1.001 199 R CA -0.902 55.233 56.100 0.059 0.000 0.896 199 R CB 1.668 31.946 30.300 -0.037 0.000 1.218 199 R HN 0.008 nan 8.270 nan 0.000 0.462 200 K N 1.548 122.120 120.400 0.286 0.000 2.138 200 K HA 0.336 4.656 4.320 -0.000 0.000 0.263 200 K C -0.863 175.968 176.600 0.384 0.000 0.965 200 K CA -0.922 55.506 56.287 0.235 0.000 0.868 200 K CB 1.429 33.902 32.500 -0.045 0.000 1.083 200 K HN 0.157 nan 8.250 nan 0.000 0.443 201 L N 4.607 125.958 121.223 0.214 0.000 2.260 201 L HA 0.272 4.612 4.340 -0.000 0.000 0.289 201 L C -0.794 176.208 176.870 0.220 0.000 1.057 201 L CA -0.432 54.355 54.840 -0.088 0.000 0.811 201 L CB 0.526 42.403 42.059 -0.303 0.000 1.184 201 L HN 0.518 nan 8.230 nan 0.000 0.429 205 I N 1.545 122.170 120.570 0.093 0.000 2.439 205 I HA 0.301 4.471 4.170 -0.000 0.000 0.283 205 I C 0.276 176.507 176.117 0.191 0.000 1.023 205 I CA -0.580 60.801 61.300 0.135 0.000 1.100 205 I CB 1.980 40.039 38.000 0.098 0.000 1.238 205 I HN 0.336 nan 8.210 nan 0.000 0.445 206 S N 6.443 122.243 115.700 0.166 0.000 2.565 206 S HA 0.648 5.118 4.470 -0.000 0.000 0.276 206 S C -0.515 174.114 174.600 0.048 0.000 1.326 206 S CA -0.231 57.979 58.200 0.015 0.000 1.045 206 S CB 0.496 63.741 63.200 0.074 0.000 0.918 206 S HN 0.479 nan 8.310 nan 0.000 0.505 207 F N -0.879 118.855 119.950 -0.359 0.000 2.686 207 F HA 0.932 5.459 4.527 -0.000 0.000 0.311 207 F C 0.158 175.787 175.800 -0.286 0.000 1.128 207 F CA -0.368 57.490 58.000 -0.235 0.000 0.946 207 F CB 0.980 39.955 39.000 -0.043 0.000 1.336 207 F HN 0.818 nan 8.300 nan 0.000 0.457 208 G N 0.509 109.361 108.800 0.086 0.000 2.534 208 G HA2 0.230 4.190 3.960 -0.000 0.000 0.142 208 G HA3 0.230 4.190 3.960 -0.000 0.000 0.142 208 G C -2.414 172.422 174.900 -0.107 0.000 1.178 208 G CA -0.956 44.091 45.100 -0.088 0.000 1.037 208 G HN 0.793 nan 8.290 nan 0.000 0.474 209 Y N 1.511 122.052 120.300 0.402 0.000 2.335 209 Y HA 0.663 5.213 4.550 -0.000 0.000 0.338 209 Y C 0.900 176.936 175.900 0.227 0.000 0.977 209 Y CA -0.103 58.161 58.100 0.274 0.000 1.114 209 Y CB 1.941 40.504 38.460 0.171 0.000 1.182 209 Y HN 0.776 nan 8.280 nan 0.000 0.463 210 A N 1.912 124.840 122.820 0.180 0.000 2.483 210 A HA 0.060 4.380 4.320 -0.000 0.000 0.238 210 A C -0.140 177.444 177.584 -0.001 0.000 1.070 210 A CA -0.227 51.759 52.037 -0.084 0.000 0.770 210 A CB 0.044 18.976 19.000 -0.113 0.000 1.008 210 A HN 0.730 nan 8.150 nan 0.000 0.497 211 D N 1.288 121.651 120.400 -0.063 0.000 2.441 211 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 211 D C -0.074 176.204 176.300 -0.036 0.000 1.156 211 D CA -0.275 53.721 54.000 -0.007 0.000 0.896 211 D CB 0.429 41.236 40.800 0.012 0.000 1.028 211 D HN 0.382 nan 8.370 nan 0.000 0.509 212 D N 1.765 122.155 120.400 -0.017 0.000 2.378 212 D HA -0.099 4.541 4.640 -0.000 0.000 0.227 212 D C 1.702 177.991 176.300 -0.018 0.000 1.012 212 D CA 0.721 54.707 54.000 -0.023 0.000 0.905 212 D CB 0.192 40.986 40.800 -0.011 0.000 0.895 212 D HN 0.555 nan 8.370 nan 0.000 0.532 213 T N -2.676 111.871 114.554 -0.011 0.000 3.065 213 T HA 0.283 4.633 4.350 -0.000 0.000 0.252 213 T C 0.995 175.690 174.700 -0.009 0.000 1.099 213 T CA -0.179 61.917 62.100 -0.006 0.000 1.063 213 T CB 0.217 69.086 68.868 0.003 0.000 0.948 213 T HN 0.028 nan 8.240 nan 0.000 0.506 214 A N 1.048 123.858 122.820 -0.016 0.000 2.454 214 A HA 0.764 5.084 4.320 -0.000 0.000 0.260 214 A C 1.825 179.395 177.584 -0.024 0.000 1.106 214 A CA 0.060 52.088 52.037 -0.014 0.000 0.780 214 A CB -0.056 18.933 19.000 -0.019 0.000 1.044 214 A HN 0.548 nan 8.150 nan 0.000 0.498 215 A N 2.981 125.792 122.820 -0.016 0.000 1.948 215 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 215 A C 2.062 179.626 177.584 -0.035 0.000 1.177 215 A CA 1.947 53.971 52.037 -0.022 0.000 0.636 215 A CB -0.806 18.184 19.000 -0.017 0.000 0.815 215 A HN 1.402 nan 8.150 nan 0.000 0.449 216 V N 0.868 120.761 119.914 -0.036 0.000 2.568 216 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 216 V C 1.576 177.628 176.094 -0.071 0.000 1.072 216 V CA 2.378 64.646 62.300 -0.053 0.000 1.084 216 V CB -0.797 31.005 31.823 -0.036 0.000 0.676 216 V HN 0.614 nan 8.190 nan 0.000 0.469 217 N N 0.392 119.045 118.700 -0.078 0.000 2.461 217 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 217 N C 1.464 176.938 175.510 -0.060 0.000 1.134 217 N CA 0.981 53.977 53.050 -0.090 0.000 0.878 217 N CB 0.233 38.651 38.487 -0.114 0.000 0.972 217 N HN 0.572 nan 8.380 nan 0.000 0.456 218 G N -0.372 108.400 108.800 -0.047 0.000 2.986 218 G HA2 0.009 3.969 3.960 -0.000 0.000 0.213 218 G HA3 0.009 3.969 3.960 -0.000 0.000 0.213 218 G C 0.442 175.322 174.900 -0.033 0.000 1.156 218 G CA -0.166 44.912 45.100 -0.036 0.000 0.763 218 G HN 0.133 nan 8.290 nan 0.000 0.547 219 V N 1.670 121.561 119.914 -0.038 0.000 2.673 219 V HA 0.288 4.408 4.120 -0.000 0.000 0.303 219 V C -0.371 175.713 176.094 -0.017 0.000 1.046 219 V CA -0.084 62.197 62.300 -0.032 0.000 1.126 219 V CB 0.668 32.467 31.823 -0.040 0.000 0.934 219 V HN 0.165 nan 8.190 nan 0.000 0.487 220 R N 6.704 127.197 120.500 -0.012 0.000 2.371 220 R HA 0.463 4.803 4.340 -0.000 0.000 0.312 220 R C -0.974 175.331 176.300 0.007 0.000 0.980 220 R CA -0.674 55.422 56.100 -0.005 0.000 0.867 220 R CB 1.301 31.595 30.300 -0.011 0.000 1.163 220 R HN 0.516 nan 8.270 nan 0.000 0.492 221 I N 5.756 126.338 120.570 0.020 0.000 2.312 221 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 221 I C -1.274 174.848 176.117 0.009 0.000 1.031 221 I CA -2.385 58.938 61.300 0.038 0.000 1.293 221 I CB 0.655 38.700 38.000 0.075 0.000 1.403 221 I HN 0.260 nan 8.210 nan 0.000 0.484 222 P HA 0.421 nan 4.420 nan 0.000 0.277 222 P C -0.434 176.858 177.300 -0.014 0.000 1.271 222 P CA -0.622 62.475 63.100 -0.005 0.000 0.795 222 P CB 1.261 32.960 31.700 -0.003 0.000 1.101 223 R N -1.078 119.412 120.500 -0.017 0.000 2.854 223 R HA 0.530 4.870 4.340 -0.000 0.000 0.271 223 R C 0.953 177.242 176.300 -0.018 0.000 0.996 223 R CA -0.712 55.373 56.100 -0.024 0.000 0.961 223 R CB 1.339 31.624 30.300 -0.024 0.000 1.182 223 R HN 0.550 nan 8.270 nan 0.000 0.479 224 A N 0.897 123.704 122.820 -0.022 0.000 1.933 224 A HA 0.170 4.489 4.320 -0.000 0.000 0.218 224 A C 0.849 178.428 177.584 -0.009 0.000 1.175 224 A CA 1.672 53.699 52.037 -0.017 0.000 0.628 224 A CB -0.650 18.336 19.000 -0.023 0.000 0.814 224 A HN 1.007 nan 8.150 nan 0.000 0.444 225 G N -2.520 106.277 108.800 -0.007 0.000 2.730 225 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 225 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 225 G C 0.404 175.310 174.900 0.010 0.000 1.343 225 G CA -0.279 44.824 45.100 0.004 0.000 0.826 225 G HN 0.524 nan 8.290 nan 0.000 0.582 226 L N 0.506 121.747 121.223 0.030 0.000 2.021 226 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 226 L C 3.164 180.053 176.870 0.031 0.000 1.074 226 L CA 2.526 57.395 54.840 0.048 0.000 0.760 226 L CB -0.680 41.449 42.059 0.116 0.000 0.889 226 L HN 0.699 nan 8.230 nan 0.000 0.433 227 S N -0.756 114.963 115.700 0.033 0.000 2.419 227 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 227 S C 1.700 176.302 174.600 0.005 0.000 1.019 227 S CA 1.333 59.547 58.200 0.024 0.000 0.982 227 S CB -0.215 62.999 63.200 0.023 0.000 0.789 227 S HN 0.512 nan 8.310 nan 0.000 0.490 228 E N 0.141 120.340 120.200 -0.002 0.000 2.276 228 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 228 E C 2.095 178.682 176.600 -0.022 0.000 0.983 228 E CA 1.325 57.719 56.400 -0.011 0.000 0.861 228 E CB 0.052 29.746 29.700 -0.010 0.000 0.817 228 E HN 0.695 nan 8.360 nan 0.000 0.485 229 T N -2.266 112.270 114.554 -0.030 0.000 2.978 229 T HA 0.094 4.444 4.350 -0.000 0.000 0.248 229 T C 0.898 175.549 174.700 -0.081 0.000 1.018 229 T CA -0.037 62.034 62.100 -0.047 0.000 1.026 229 T CB 0.532 69.374 68.868 -0.043 0.000 1.032 229 T HN -0.176 nan 8.240 nan 0.000 0.485 230 T N 2.378 116.870 114.554 -0.103 0.000 2.876 230 T HA 0.726 5.076 4.350 -0.000 0.000 0.289 230 T C -1.139 173.408 174.700 -0.254 0.000 1.014 230 T CA -0.882 61.086 62.100 -0.221 0.000 0.986 230 T CB 2.200 70.901 68.868 -0.279 0.000 1.021 230 T HN -0.004 nan 8.240 nan 0.000 0.458 231 R N 1.416 121.707 120.500 -0.349 0.000 2.621 231 R HA 0.553 4.893 4.340 -0.000 0.000 0.292 231 R C -1.573 174.482 176.300 -0.408 0.000 0.969 231 R CA -0.785 55.163 56.100 -0.253 0.000 0.887 231 R CB 1.494 31.730 30.300 -0.107 0.000 1.180 231 R HN 0.571 nan 8.270 nan 0.000 0.450 232 F N 0.297 120.246 119.950 -0.002 0.000 2.458 232 F HA 0.468 4.995 4.527 -0.000 0.000 0.336 232 F C 0.483 176.283 175.800 -0.001 0.000 1.114 232 F CA -0.343 57.656 58.000 -0.002 0.000 0.987 232 F CB 2.016 41.014 39.000 -0.003 0.000 1.130 232 F HN 0.179 nan 8.300 nan 0.000 0.458 233 S N 2.971 118.759 115.700 0.147 0.000 2.548 233 S HA 0.860 5.330 4.470 -0.000 0.000 0.286 233 S C -0.692 173.956 174.600 0.079 0.000 1.098 233 S CA -1.036 57.217 58.200 0.088 0.000 0.930 233 S CB 2.651 65.877 63.200 0.043 0.000 1.070 233 S HN 0.769 nan 8.310 nan 0.000 0.480 234 R N 0.000 120.534 120.500 0.056 0.000 2.786 234 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 234 R CA 0.000 56.124 56.100 0.041 0.000 0.921 234 R CB 0.000 30.323 30.300 0.039 0.000 0.687 234 R HN 0.000 nan 8.270 nan 0.000 0.535