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 3iwp_1_J DATA FIRST_RESID 25 DATA SEQUENCE GFLMEVcVDS VESAVNAERG GADRIELcSG LSEGGTTPSM GVLQVVKQSV DATA SEQUENCE QIPVFVMIRP RGGDFLYSDR EIEVMKADIR LAKLYGADGL VFGALTEDGH DATA SEQUENCE IDKELCMSLM AICRPLPVTF HRAFDMVHDP MAALETLLTL GFERVLTSGC DATA SEQUENCE DSSALEGLPL IKRLIEQAKG RIVVMPGGGI TDRNLQRILE GSGATEFHCS DATA SEQUENCE ARSTRDSGMK FRNSSXXXXX XXXXSEYSLK VTDVTKVRTL NAIAKNIL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 25 G C 0.000 174.865 174.900 -0.058 0.000 0.946 25 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 26 F N 0.730 120.708 119.950 0.047 0.000 2.495 26 F HA 0.504 5.031 4.527 0.000 0.000 0.365 26 F C 0.627 176.459 175.800 0.054 0.000 1.090 26 F CA -0.524 57.527 58.000 0.085 0.000 1.235 26 F CB 1.296 40.379 39.000 0.137 0.000 1.119 26 F HN 0.042 nan 8.300 nan 0.000 0.562 27 L N 5.939 127.310 121.223 0.246 0.000 2.333 27 L HA 0.492 4.832 4.340 0.000 0.000 0.280 27 L C -0.736 175.969 176.870 -0.275 0.000 1.004 27 L CA -0.676 54.167 54.840 0.005 0.000 0.820 27 L CB 1.421 43.467 42.059 -0.022 0.000 1.247 27 L HN 0.664 nan 8.230 nan 0.000 0.416 28 M N 5.189 124.545 119.600 -0.406 0.000 2.149 28 M HA 0.369 4.849 4.480 0.000 0.000 0.342 28 M C -0.838 175.156 176.300 -0.510 0.000 1.068 28 M CA -0.273 54.529 55.300 -0.829 0.000 0.991 28 M CB 1.120 33.363 32.600 -0.595 0.000 1.596 28 M HN 0.581 nan 8.290 nan 0.000 0.439 29 E N 3.885 123.775 120.200 -0.515 0.000 2.191 29 E HA 0.616 4.966 4.350 0.000 0.000 0.274 29 E C -1.839 174.595 176.600 -0.275 0.000 0.948 29 E CA -0.757 55.480 56.400 -0.271 0.000 0.802 29 E CB 1.857 31.488 29.700 -0.116 0.000 1.137 29 E HN 0.598 nan 8.360 nan 0.000 0.397 30 V N 3.705 123.504 119.914 -0.191 0.000 2.638 30 V HA 0.213 4.333 4.120 0.000 0.000 0.306 30 V C -0.303 175.743 176.094 -0.080 0.000 1.052 30 V CA -0.979 61.195 62.300 -0.211 0.000 0.885 30 V CB 1.745 33.484 31.823 -0.141 0.000 0.999 30 V HN 0.877 nan 8.190 nan 0.000 0.424 31 c N 5.241 123.802 118.600 -0.065 0.000 2.585 31 c HA 0.673 5.243 4.570 0.000 0.000 0.406 31 c C 0.260 174.362 174.090 0.020 0.000 1.312 31 c CA -0.209 56.160 56.329 0.066 0.000 1.924 31 c CB 0.063 42.655 42.510 0.137 0.000 2.578 31 c HN 0.805 nan 8.230 nan 0.000 0.580 32 V N 2.797 122.733 119.914 0.036 0.000 2.925 32 V HA 0.688 4.808 4.120 0.000 0.000 0.311 32 V C -0.416 175.698 176.094 0.033 0.000 1.104 32 V CA -0.628 61.686 62.300 0.024 0.000 0.954 32 V CB 2.237 34.070 31.823 0.016 0.000 1.022 32 V HN 0.812 nan 8.190 nan 0.000 0.427 33 D N 1.118 121.533 120.400 0.024 0.000 2.501 33 D HA 0.389 5.029 4.640 0.000 0.000 0.224 33 D C 0.303 176.613 176.300 0.017 0.000 1.202 33 D CA 0.550 54.564 54.000 0.023 0.000 0.829 33 D CB 0.391 41.203 40.800 0.020 0.000 1.023 33 D HN 1.138 nan 8.370 nan 0.000 0.499 34 S N -1.491 114.218 115.700 0.016 0.000 2.611 34 S HA 0.338 4.808 4.470 0.000 0.000 0.268 34 S C 0.673 175.281 174.600 0.014 0.000 1.156 34 S CA -0.260 57.948 58.200 0.013 0.000 0.817 34 S CB 1.102 64.308 63.200 0.010 0.000 1.122 34 S HN 0.240 nan 8.310 nan 0.000 0.466 35 V N -0.249 119.673 119.914 0.012 0.000 2.407 35 V HA 0.085 4.205 4.120 0.000 0.000 0.245 35 V C 2.246 178.348 176.094 0.012 0.000 1.041 35 V CA 2.441 64.750 62.300 0.014 0.000 1.040 35 V CB -1.403 30.428 31.823 0.012 0.000 0.671 35 V HN 1.070 nan 8.190 nan 0.000 0.455 36 E N 1.923 122.129 120.200 0.010 0.000 2.082 36 E HA -0.275 4.075 4.350 0.000 0.000 0.215 36 E C 2.214 178.820 176.600 0.008 0.000 1.048 36 E CA 2.849 59.255 56.400 0.009 0.000 0.869 36 E CB -0.973 28.732 29.700 0.010 0.000 0.773 36 E HN 0.655 nan 8.360 nan 0.000 0.466 37 S N -0.064 115.640 115.700 0.008 0.000 2.370 37 S HA -0.178 4.292 4.470 0.000 0.000 0.226 37 S C 1.975 176.578 174.600 0.005 0.000 1.033 37 S CA 1.120 59.323 58.200 0.006 0.000 1.011 37 S CB -0.682 62.522 63.200 0.006 0.000 0.852 37 S HN 0.559 nan 8.310 nan 0.000 0.457 38 A N 1.348 124.174 122.820 0.010 0.000 1.865 38 A HA -0.110 4.210 4.320 0.000 0.000 0.217 38 A C 2.360 179.949 177.584 0.008 0.000 1.191 38 A CA 1.921 53.964 52.037 0.011 0.000 0.623 38 A CB -1.147 17.864 19.000 0.019 0.000 0.826 38 A HN 0.346 nan 8.150 nan 0.000 0.444 39 V N 1.139 121.059 119.914 0.009 0.000 2.282 39 V HA -0.327 3.793 4.120 0.000 0.000 0.249 39 V C 2.374 178.471 176.094 0.005 0.000 1.057 39 V CA 2.218 64.523 62.300 0.008 0.000 1.032 39 V CB -1.094 30.735 31.823 0.009 0.000 0.645 39 V HN 0.573 nan 8.190 nan 0.000 0.447 40 N N 0.505 119.207 118.700 0.003 0.000 2.043 40 N HA -0.192 4.548 4.740 0.000 0.000 0.193 40 N C 1.980 177.488 175.510 -0.003 0.000 1.037 40 N CA 1.898 54.949 53.050 0.001 0.000 0.851 40 N CB -0.509 37.979 38.487 0.001 0.000 1.027 40 N HN 0.510 nan 8.380 nan 0.000 0.422 41 A N 1.289 124.105 122.820 -0.007 0.000 1.873 41 A HA -0.227 4.093 4.320 0.000 0.000 0.218 41 A C 2.181 179.756 177.584 -0.015 0.000 1.193 41 A CA 1.895 53.922 52.037 -0.017 0.000 0.629 41 A CB -0.771 18.215 19.000 -0.024 0.000 0.826 41 A HN 0.471 nan 8.150 nan 0.000 0.447 42 E N -0.753 119.442 120.200 -0.008 0.000 2.077 42 E HA -0.216 4.134 4.350 0.000 0.000 0.193 42 E C 2.313 178.912 176.600 -0.001 0.000 0.989 42 E CA 1.078 57.475 56.400 -0.005 0.000 0.800 42 E CB -0.142 29.559 29.700 0.002 0.000 0.746 42 E HN 0.565 nan 8.360 nan 0.000 0.452 43 R N -0.491 120.010 120.500 0.001 0.000 2.115 43 R HA -0.076 4.264 4.340 0.000 0.000 0.230 43 R C 2.116 178.418 176.300 0.003 0.000 1.111 43 R CA 1.271 57.373 56.100 0.004 0.000 0.976 43 R CB -0.251 30.052 30.300 0.004 0.000 0.870 43 R HN 0.227 nan 8.270 nan 0.000 0.445 44 G N -1.433 107.368 108.800 0.001 0.000 2.813 44 G HA2 0.090 4.050 3.960 0.000 0.000 0.209 44 G HA3 0.090 4.050 3.960 0.000 0.000 0.209 44 G C 0.769 175.672 174.900 0.005 0.000 1.150 44 G CA 0.515 45.617 45.100 0.003 0.000 0.785 44 G HN 0.530 nan 8.290 nan 0.000 0.535 45 G N -1.390 107.410 108.800 0.000 0.000 2.154 45 G HA2 0.190 4.150 3.960 0.000 0.000 0.186 45 G HA3 0.190 4.150 3.960 0.000 0.000 0.186 45 G C 0.444 175.336 174.900 -0.013 0.000 1.000 45 G CA 0.089 45.191 45.100 0.002 0.000 0.664 45 G HN 1.239 nan 8.290 nan 0.000 0.513 46 A N 0.216 123.018 122.820 -0.031 0.000 2.498 46 A HA 0.501 4.821 4.320 0.000 0.000 0.239 46 A C 1.191 178.738 177.584 -0.062 0.000 1.068 46 A CA 0.973 52.970 52.037 -0.067 0.000 0.766 46 A CB 0.312 19.267 19.000 -0.075 0.000 1.003 46 A HN 0.228 nan 8.150 nan 0.000 0.497 47 D N 0.280 120.625 120.400 -0.092 0.000 2.327 47 D HA 0.070 4.710 4.640 0.000 0.000 0.205 47 D C 0.760 177.008 176.300 -0.087 0.000 0.989 47 D CA 0.900 54.856 54.000 -0.074 0.000 0.873 47 D CB 0.317 41.070 40.800 -0.079 0.000 0.955 47 D HN 0.575 nan 8.370 nan 0.000 0.515 48 R N 0.164 120.587 120.500 -0.127 0.000 2.604 48 R HA 0.499 4.839 4.340 0.000 0.000 0.270 48 R C -1.803 174.418 176.300 -0.132 0.000 1.052 48 R CA -0.518 55.485 56.100 -0.161 0.000 0.902 48 R CB 1.757 31.872 30.300 -0.308 0.000 1.233 48 R HN -0.138 nan 8.270 nan 0.000 0.455 49 I N 1.978 122.504 120.570 -0.074 0.000 2.474 49 I HA 0.299 4.469 4.170 0.000 0.000 0.294 49 I C -0.431 175.706 176.117 0.033 0.000 1.005 49 I CA -0.541 60.749 61.300 -0.016 0.000 1.113 49 I CB 2.097 40.110 38.000 0.021 0.000 1.289 49 I HN 0.539 nan 8.210 nan 0.000 0.436 50 E N 6.901 127.135 120.200 0.057 0.000 2.145 50 E HA 0.371 4.721 4.350 0.000 0.000 0.270 50 E C -1.345 175.323 176.600 0.113 0.000 0.906 50 E CA -0.686 55.789 56.400 0.124 0.000 0.761 50 E CB 1.562 31.350 29.700 0.146 0.000 1.116 50 E HN 0.524 nan 8.360 nan 0.000 0.408 51 L N 5.701 126.997 121.223 0.122 0.000 2.295 51 L HA 0.291 4.631 4.340 0.000 0.000 0.288 51 L C -1.022 175.902 176.870 0.090 0.000 1.079 51 L CA -0.574 54.320 54.840 0.091 0.000 0.830 51 L CB 0.176 42.285 42.059 0.083 0.000 1.200 51 L HN 0.694 nan 8.230 nan 0.000 0.438 52 c N 2.083 120.728 118.600 0.076 0.000 2.356 52 c HA 0.413 4.983 4.570 0.000 0.000 0.324 52 c C 0.666 174.786 174.090 0.051 0.000 1.167 52 c CA -1.109 55.263 56.329 0.072 0.000 1.420 52 c CB 0.358 42.917 42.510 0.082 0.000 2.036 52 c HN 0.782 nan 8.230 nan 0.000 0.435 53 S N 2.345 118.070 115.700 0.043 0.000 2.624 53 S HA 0.558 5.028 4.470 0.000 0.000 0.263 53 S C 1.116 175.732 174.600 0.026 0.000 1.287 53 S CA 1.026 59.243 58.200 0.028 0.000 0.990 53 S CB 0.510 63.723 63.200 0.021 0.000 0.950 53 S HN 2.478 nan 8.310 nan 0.000 0.561 54 G N 2.115 110.925 108.800 0.017 0.000 2.338 54 G HA2 -0.191 3.769 3.960 0.000 0.000 0.296 54 G HA3 -0.191 3.769 3.960 0.000 0.000 0.296 54 G C 0.486 175.396 174.900 0.017 0.000 1.040 54 G CA 0.518 45.626 45.100 0.014 0.000 1.004 54 G HN 0.800 nan 8.290 nan 0.000 0.509 55 L N -0.129 121.105 121.223 0.020 0.000 2.187 55 L HA -0.151 4.189 4.340 0.000 0.000 0.213 55 L C 2.913 179.794 176.870 0.019 0.000 1.100 55 L CA 1.709 56.563 54.840 0.025 0.000 0.765 55 L CB -0.376 41.698 42.059 0.026 0.000 0.904 55 L HN 0.471 nan 8.230 nan 0.000 0.437 56 S N -0.082 115.625 115.700 0.012 0.000 2.383 56 S HA -0.151 4.320 4.470 0.000 0.000 0.229 56 S C 1.325 175.929 174.600 0.007 0.000 1.030 56 S CA 1.303 59.508 58.200 0.008 0.000 1.002 56 S CB -0.215 62.986 63.200 0.001 0.000 0.829 56 S HN 0.518 nan 8.310 nan 0.000 0.467 57 E N 0.312 120.515 120.200 0.006 0.000 2.437 57 E HA 0.355 4.705 4.350 0.000 0.000 0.195 57 E C 1.140 177.744 176.600 0.005 0.000 1.029 57 E CA 0.460 56.860 56.400 0.000 0.000 0.948 57 E CB -0.248 29.448 29.700 -0.007 0.000 1.082 57 E HN 0.495 nan 8.360 nan 0.000 0.456 58 G N 0.681 109.490 108.800 0.015 0.000 2.195 58 G HA2 -0.178 3.782 3.960 0.000 0.000 0.246 58 G HA3 -0.178 3.782 3.960 0.000 0.000 0.246 58 G C 0.556 175.462 174.900 0.011 0.000 0.984 58 G CA 0.150 45.261 45.100 0.017 0.000 0.633 58 G HN 1.052 nan 8.290 nan 0.000 0.525 59 G N -1.860 106.951 108.800 0.019 0.000 3.101 59 G HA2 0.499 4.459 3.960 0.000 0.000 0.672 59 G HA3 0.499 4.459 3.960 0.000 0.000 0.672 59 G C -0.640 174.286 174.900 0.043 0.000 1.331 59 G CA 0.267 45.385 45.100 0.031 0.000 0.925 59 G HN 1.218 nan 8.290 nan 0.000 0.596 60 T N 1.409 115.991 114.554 0.047 0.000 2.924 60 T HA 0.723 5.073 4.350 0.000 0.000 0.291 60 T C 0.657 175.390 174.700 0.054 0.000 1.045 60 T CA -0.165 61.965 62.100 0.050 0.000 1.015 60 T CB 1.466 70.352 68.868 0.030 0.000 1.103 60 T HN 0.803 nan 8.240 nan 0.000 0.496 61 T N 5.126 119.710 114.554 0.050 0.000 2.822 61 T HA 0.162 4.512 4.350 0.000 0.000 0.288 61 T C -1.978 172.740 174.700 0.030 0.000 0.991 61 T CA -0.568 61.559 62.100 0.044 0.000 1.176 61 T CB -0.017 68.867 68.868 0.026 0.000 0.951 61 T HN 0.359 nan 8.240 nan 0.000 0.526 62 P HA 0.205 nan 4.420 nan 0.000 0.277 62 P C -0.214 177.087 177.300 0.000 0.000 1.271 62 P CA -0.700 62.411 63.100 0.019 0.000 0.795 62 P CB 0.520 32.237 31.700 0.029 0.000 1.101 63 S N 0.548 116.240 115.700 -0.014 0.000 2.549 63 S HA 0.110 4.580 4.470 0.000 0.000 0.279 63 S C 1.548 176.110 174.600 -0.062 0.000 1.321 63 S CA -0.571 57.605 58.200 -0.039 0.000 1.054 63 S CB -0.034 63.142 63.200 -0.040 0.000 0.899 63 S HN 0.221 nan 8.310 nan 0.000 0.497 64 M N 3.517 123.051 119.600 -0.110 0.000 2.267 64 M HA -0.039 4.441 4.480 0.000 0.000 0.263 64 M C 2.249 178.414 176.300 -0.224 0.000 1.063 64 M CA 1.542 56.724 55.300 -0.197 0.000 1.090 64 M CB -2.191 30.187 32.600 -0.370 0.000 1.392 64 M HN 0.985 nan 8.290 nan 0.000 0.422 65 G N 0.372 109.068 108.800 -0.173 0.000 2.514 65 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 65 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 65 G C 1.595 176.452 174.900 -0.072 0.000 1.198 65 G CA 1.396 46.423 45.100 -0.122 0.000 0.780 65 G HN 0.373 nan 8.290 nan 0.000 0.565 66 V N 1.078 120.964 119.914 -0.047 0.000 2.332 66 V HA -0.170 3.950 4.120 0.000 0.000 0.248 66 V C 2.703 178.794 176.094 -0.006 0.000 1.055 66 V CA 1.583 63.872 62.300 -0.018 0.000 1.038 66 V CB -0.712 31.108 31.823 -0.006 0.000 0.651 66 V HN 0.370 nan 8.190 nan 0.000 0.450 67 L N -0.345 120.872 121.223 -0.010 0.000 1.956 67 L HA -0.334 4.006 4.340 0.000 0.000 0.216 67 L C 2.865 179.752 176.870 0.027 0.000 1.073 67 L CA 2.251 57.102 54.840 0.019 0.000 0.762 67 L CB -0.458 41.617 42.059 0.026 0.000 0.889 67 L HN 0.401 nan 8.230 nan 0.000 0.433 68 Q N -1.024 118.781 119.800 0.008 0.000 2.062 68 Q HA -0.267 4.073 4.340 0.000 0.000 0.209 68 Q C 2.059 178.078 176.000 0.031 0.000 0.996 68 Q CA 2.386 58.210 55.803 0.035 0.000 0.859 68 Q CB -0.304 28.439 28.738 0.009 0.000 0.920 68 Q HN 0.485 nan 8.270 nan 0.000 0.415 69 V N -0.023 119.899 119.914 0.013 0.000 2.427 69 V HA -0.204 3.916 4.120 0.000 0.000 0.248 69 V C 2.241 178.348 176.094 0.022 0.000 1.051 69 V CA 1.320 63.629 62.300 0.015 0.000 1.048 69 V CB -0.477 31.349 31.823 0.007 0.000 0.666 69 V HN 0.184 nan 8.190 nan 0.000 0.456 70 V N -0.346 119.583 119.914 0.025 0.000 2.343 70 V HA -0.212 3.908 4.120 0.000 0.000 0.247 70 V C 2.608 178.725 176.094 0.038 0.000 1.051 70 V CA 1.674 63.992 62.300 0.031 0.000 1.036 70 V CB -0.664 31.180 31.823 0.035 0.000 0.654 70 V HN 0.443 nan 8.190 nan 0.000 0.451 71 K N -0.122 120.305 120.400 0.045 0.000 2.209 71 K HA -0.145 4.175 4.320 0.000 0.000 0.204 71 K C 2.122 178.746 176.600 0.040 0.000 1.048 71 K CA 1.229 57.545 56.287 0.049 0.000 0.940 71 K CB -0.301 32.235 32.500 0.059 0.000 0.729 71 K HN 0.571 nan 8.250 nan 0.000 0.451 72 Q N -0.051 119.770 119.800 0.035 0.000 2.230 72 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 72 Q C 1.009 177.024 176.000 0.025 0.000 0.963 72 Q CA 1.315 57.136 55.803 0.029 0.000 0.866 72 Q CB 0.284 29.039 28.738 0.027 0.000 0.931 72 Q HN 0.252 nan 8.270 nan 0.000 0.452 73 S N -1.169 114.545 115.700 0.024 0.000 2.663 73 S HA 0.351 4.821 4.470 0.000 0.000 0.243 73 S C -0.094 174.519 174.600 0.021 0.000 1.009 73 S CA -0.489 57.723 58.200 0.020 0.000 0.988 73 S CB 1.041 64.252 63.200 0.017 0.000 0.896 73 S HN -0.060 nan 8.310 nan 0.000 0.502 74 V N 2.258 122.187 119.914 0.025 0.000 2.711 74 V HA 0.331 4.451 4.120 0.000 0.000 0.304 74 V C 0.397 176.508 176.094 0.029 0.000 1.097 74 V CA -0.529 61.786 62.300 0.025 0.000 0.906 74 V CB 2.208 34.047 31.823 0.027 0.000 1.015 74 V HN 0.312 nan 8.190 nan 0.000 0.427 75 Q N 4.640 124.455 119.800 0.025 0.000 2.212 75 Q HA 0.026 4.366 4.340 0.000 0.000 0.199 75 Q C 0.814 176.833 176.000 0.032 0.000 0.950 75 Q CA 0.965 56.784 55.803 0.027 0.000 0.863 75 Q CB 0.220 28.971 28.738 0.021 0.000 0.944 75 Q HN 0.846 nan 8.270 nan 0.000 0.465 76 I N 1.103 121.691 120.570 0.029 0.000 2.882 76 I HA 0.272 4.442 4.170 0.000 0.000 0.286 76 I C -2.084 174.068 176.117 0.058 0.000 1.139 76 I CA -2.141 59.178 61.300 0.032 0.000 1.379 76 I CB -0.036 37.970 38.000 0.010 0.000 1.410 76 I HN -0.108 nan 8.210 nan 0.000 0.594 77 P HA 0.022 nan 4.420 nan 0.000 0.265 77 P C -0.686 176.739 177.300 0.208 0.000 1.193 77 P CA 0.001 63.204 63.100 0.171 0.000 0.765 77 P CB 0.747 32.597 31.700 0.250 0.000 0.823 78 V N 5.031 125.095 119.914 0.250 0.000 2.334 78 V HA 0.326 4.446 4.120 0.000 0.000 0.281 78 V C 0.146 176.467 176.094 0.378 0.000 1.016 78 V CA -0.414 62.036 62.300 0.250 0.000 0.832 78 V CB 0.267 32.174 31.823 0.140 0.000 0.999 78 V HN 0.388 nan 8.190 nan 0.000 0.439 79 F N 3.205 123.181 119.950 0.044 0.000 2.394 79 F HA 0.552 5.079 4.527 0.000 0.000 0.340 79 F C 0.251 176.088 175.800 0.063 0.000 1.105 79 F CA -0.930 57.102 58.000 0.053 0.000 1.124 79 F CB 1.897 40.928 39.000 0.050 0.000 1.145 79 F HN 0.195 nan 8.300 nan 0.000 0.505 80 V N 5.192 125.210 119.914 0.174 0.000 2.398 80 V HA 0.210 4.330 4.120 0.000 0.000 0.286 80 V C 0.305 176.488 176.094 0.148 0.000 1.026 80 V CA -0.910 61.472 62.300 0.137 0.000 0.868 80 V CB 1.609 33.486 31.823 0.090 0.000 0.982 80 V HN 0.672 nan 8.190 nan 0.000 0.443 81 M N 5.647 125.335 119.600 0.147 0.000 2.227 81 M HA 0.306 4.786 4.480 0.000 0.000 0.349 81 M C -0.680 175.705 176.300 0.141 0.000 1.443 81 M CA 0.211 55.610 55.300 0.164 0.000 1.110 81 M CB 0.513 33.198 32.600 0.141 0.000 1.773 81 M HN 0.384 nan 8.290 nan 0.000 0.463 82 I N 5.222 125.897 120.570 0.175 0.000 2.371 82 I HA 0.383 4.553 4.170 0.000 0.000 0.282 82 I C -0.122 176.078 176.117 0.139 0.000 1.031 82 I CA -0.150 61.218 61.300 0.113 0.000 1.180 82 I CB 0.778 38.822 38.000 0.073 0.000 1.336 82 I HN 0.692 nan 8.210 nan 0.000 0.467 83 R N 8.753 129.307 120.500 0.090 0.000 2.867 83 R HA 0.303 4.643 4.340 0.000 0.000 0.288 83 R C -2.315 174.006 176.300 0.035 0.000 1.360 83 R CA -0.691 55.481 56.100 0.119 0.000 1.042 83 R CB 2.195 32.635 30.300 0.233 0.000 1.287 83 R HN 0.145 nan 8.270 nan 0.000 0.404 84 P HA -0.121 nan 4.420 nan 0.000 0.223 84 P C -0.518 176.789 177.300 0.011 0.000 1.151 84 P CA 0.864 63.936 63.100 -0.047 0.000 0.787 84 P CB 0.249 31.876 31.700 -0.122 0.000 0.788 85 R N -2.474 118.058 120.500 0.053 0.000 2.728 85 R HA 0.416 4.756 4.340 0.000 0.000 0.274 85 R C 0.175 176.493 176.300 0.030 0.000 1.030 85 R CA -0.298 55.825 56.100 0.039 0.000 0.876 85 R CB -0.150 30.172 30.300 0.038 0.000 1.259 85 R HN -0.182 nan 8.270 nan 0.000 0.468 86 G N 0.146 108.940 108.800 -0.010 0.000 3.181 86 G HA2 0.207 4.167 3.960 0.000 0.000 0.219 86 G HA3 0.207 4.167 3.960 0.000 0.000 0.219 86 G C 0.586 175.413 174.900 -0.122 0.000 1.182 86 G CA 0.273 45.346 45.100 -0.046 0.000 0.791 86 G HN 0.705 nan 8.290 nan 0.000 0.537 87 G N 0.509 109.223 108.800 -0.142 0.000 2.913 87 G HA2 0.282 4.243 3.960 0.000 0.000 0.145 87 G HA3 0.282 4.243 3.960 0.000 0.000 0.145 87 G C 0.002 174.628 174.900 -0.457 0.000 1.801 87 G CA 0.117 45.088 45.100 -0.215 0.000 1.033 87 G HN 0.295 nan 8.290 nan 0.000 0.495 88 D N -1.170 118.938 120.400 -0.488 0.000 2.496 88 D HA 0.455 5.095 4.640 0.000 0.000 0.283 88 D C 0.136 175.752 176.300 -1.139 0.000 1.214 88 D CA -0.147 53.417 54.000 -0.727 0.000 1.089 88 D CB 0.347 40.947 40.800 -0.333 0.000 1.141 88 D HN 0.206 nan 8.370 nan 0.000 0.580 89 F N -0.627 119.100 119.950 -0.372 0.000 2.791 89 F HA 0.331 4.859 4.527 0.000 0.000 0.316 89 F C 0.149 175.517 175.800 -0.720 0.000 1.134 89 F CA -0.300 57.267 58.000 -0.722 0.000 1.222 89 F CB 0.332 39.201 39.000 -0.219 0.000 1.034 89 F HN -0.160 nan 8.300 nan 0.000 0.516 90 L N 2.135 123.104 121.223 -0.422 0.000 2.358 90 L HA 0.258 4.598 4.340 0.000 0.000 0.274 90 L C -0.797 175.938 176.870 -0.225 0.000 1.136 90 L CA -0.539 54.167 54.840 -0.223 0.000 0.970 90 L CB -0.305 41.694 42.059 -0.101 0.000 1.314 90 L HN 0.095 nan 8.230 nan 0.000 0.427 91 Y N 0.711 121.057 120.300 0.077 0.000 2.319 91 Y HA 0.166 4.716 4.550 0.000 0.000 0.328 91 Y C 1.145 177.066 175.900 0.035 0.000 1.133 91 Y CA -0.704 57.425 58.100 0.048 0.000 1.265 91 Y CB 0.985 39.481 38.460 0.060 0.000 1.218 91 Y HN 0.499 nan 8.280 nan 0.000 0.508 92 S N 1.011 116.826 115.700 0.192 0.000 2.614 92 S HA 0.083 4.553 4.470 0.000 0.000 0.265 92 S C 0.771 175.429 174.600 0.097 0.000 1.303 92 S CA -0.665 57.600 58.200 0.108 0.000 1.000 92 S CB 0.851 64.095 63.200 0.073 0.000 0.935 92 S HN 0.692 nan 8.310 nan 0.000 0.551 93 D N 1.324 121.762 120.400 0.063 0.000 2.133 93 D HA -0.176 4.464 4.640 0.000 0.000 0.192 93 D C 2.018 178.334 176.300 0.026 0.000 1.001 93 D CA 1.634 55.659 54.000 0.043 0.000 0.844 93 D CB -0.161 40.657 40.800 0.030 0.000 0.944 93 D HN 0.604 nan 8.370 nan 0.000 0.447 94 R N 0.609 121.124 120.500 0.024 0.000 2.090 94 R HA -0.050 4.290 4.340 0.000 0.000 0.228 94 R C 2.346 178.644 176.300 -0.004 0.000 1.110 94 R CA 0.729 56.834 56.100 0.009 0.000 0.973 94 R CB -0.095 30.211 30.300 0.010 0.000 0.869 94 R HN 0.291 nan 8.270 nan 0.000 0.440 95 E N 0.955 121.162 120.200 0.011 0.000 2.051 95 E HA -0.210 4.140 4.350 0.000 0.000 0.192 95 E C 2.064 178.601 176.600 -0.104 0.000 0.991 95 E CA 1.504 57.889 56.400 -0.026 0.000 0.799 95 E CB -0.281 29.451 29.700 0.053 0.000 0.748 95 E HN 0.406 nan 8.360 nan 0.000 0.449 96 I N 0.156 120.691 120.570 -0.059 0.000 2.335 96 I HA -0.261 3.909 4.170 0.000 0.000 0.251 96 I C 1.790 177.851 176.117 -0.094 0.000 1.129 96 I CA 1.571 62.814 61.300 -0.095 0.000 1.402 96 I CB -0.081 37.913 38.000 -0.010 0.000 1.069 96 I HN 0.017 nan 8.210 nan 0.000 0.424 97 E N 1.000 121.166 120.200 -0.057 0.000 2.051 97 E HA -0.166 4.184 4.350 0.000 0.000 0.192 97 E C 2.368 178.931 176.600 -0.062 0.000 0.991 97 E CA 1.762 58.132 56.400 -0.050 0.000 0.799 97 E CB -0.239 29.444 29.700 -0.028 0.000 0.748 97 E HN 0.491 nan 8.360 nan 0.000 0.449 98 V N 1.495 121.368 119.914 -0.068 0.000 2.343 98 V HA -0.308 3.812 4.120 0.000 0.000 0.247 98 V C 2.334 178.374 176.094 -0.091 0.000 1.051 98 V CA 1.781 64.041 62.300 -0.068 0.000 1.036 98 V CB -0.481 31.303 31.823 -0.064 0.000 0.654 98 V HN 0.313 nan 8.190 nan 0.000 0.451 99 M N -0.551 118.961 119.600 -0.146 0.000 2.080 99 M HA -0.244 4.236 4.480 0.000 0.000 0.260 99 M C 2.321 178.531 176.300 -0.150 0.000 1.068 99 M CA 2.039 57.230 55.300 -0.181 0.000 1.109 99 M CB -0.604 31.819 32.600 -0.295 0.000 1.342 99 M HN 0.238 nan 8.290 nan 0.000 0.405 100 K N 0.464 120.783 120.400 -0.134 0.000 2.002 100 K HA -0.096 4.224 4.320 0.000 0.000 0.209 100 K C 2.195 178.755 176.600 -0.066 0.000 1.048 100 K CA 1.510 57.734 56.287 -0.104 0.000 0.930 100 K CB -0.404 32.046 32.500 -0.084 0.000 0.714 100 K HN 0.299 nan 8.250 nan 0.000 0.438 101 A N 2.033 124.822 122.820 -0.052 0.000 1.903 101 A HA -0.265 4.055 4.320 0.000 0.000 0.219 101 A C 1.783 179.358 177.584 -0.015 0.000 1.191 101 A CA 2.176 54.196 52.037 -0.028 0.000 0.638 101 A CB -0.548 18.438 19.000 -0.023 0.000 0.823 101 A HN 0.261 nan 8.150 nan 0.000 0.451 102 D N -0.611 119.774 120.400 -0.025 0.000 2.234 102 D HA -0.016 4.624 4.640 0.000 0.000 0.205 102 D C 1.914 178.216 176.300 0.003 0.000 0.962 102 D CA 0.783 54.780 54.000 -0.004 0.000 0.855 102 D CB -0.148 40.645 40.800 -0.012 0.000 0.951 102 D HN 0.528 nan 8.370 nan 0.000 0.500 103 I N 0.951 121.506 120.570 -0.025 0.000 2.127 103 I HA -0.269 3.901 4.170 0.000 0.000 0.241 103 I C 2.706 178.819 176.117 -0.008 0.000 1.075 103 I CA 1.013 62.300 61.300 -0.021 0.000 1.334 103 I CB -0.167 37.797 38.000 -0.061 0.000 1.040 103 I HN -0.107 nan 8.210 nan 0.000 0.405 104 R N 0.571 121.063 120.500 -0.014 0.000 2.105 104 R HA -0.185 4.155 4.340 0.000 0.000 0.239 104 R C 2.160 178.463 176.300 0.006 0.000 1.135 104 R CA 1.379 57.471 56.100 -0.013 0.000 0.967 104 R CB 0.037 30.326 30.300 -0.017 0.000 0.861 104 R HN 0.248 nan 8.270 nan 0.000 0.442 105 L N -0.070 121.182 121.223 0.048 0.000 2.209 105 L HA 0.073 4.413 4.340 0.000 0.000 0.207 105 L C 2.453 179.443 176.870 0.200 0.000 1.094 105 L CA 1.605 56.528 54.840 0.138 0.000 0.790 105 L CB -1.356 40.812 42.059 0.182 0.000 0.932 105 L HN 0.244 nan 8.230 nan 0.000 0.447 106 A N -0.166 122.725 122.820 0.118 0.000 1.877 106 A HA -0.200 4.120 4.320 0.000 0.000 0.216 106 A C 2.336 179.965 177.584 0.075 0.000 1.186 106 A CA 1.342 53.446 52.037 0.112 0.000 0.620 106 A CB -0.312 18.727 19.000 0.064 0.000 0.822 106 A HN 0.287 nan 8.150 nan 0.000 0.443 107 K N -0.493 119.920 120.400 0.021 0.000 2.044 107 K HA -0.133 4.187 4.320 0.000 0.000 0.210 107 K C 1.951 178.523 176.600 -0.047 0.000 1.049 107 K CA 1.323 57.599 56.287 -0.019 0.000 0.927 107 K CB -0.493 31.987 32.500 -0.034 0.000 0.713 107 K HN 0.417 nan 8.250 nan 0.000 0.443 108 L N 0.447 121.618 121.223 -0.087 0.000 2.081 108 L HA -0.207 4.133 4.340 0.000 0.000 0.212 108 L C 1.190 177.827 176.870 -0.388 0.000 1.080 108 L CA 1.956 56.632 54.840 -0.273 0.000 0.754 108 L CB -0.365 41.454 42.059 -0.400 0.000 0.893 108 L HN 0.261 nan 8.230 nan 0.000 0.433 109 Y N -1.102 119.195 120.300 -0.006 0.000 2.571 109 Y HA 0.328 4.878 4.550 0.000 0.000 0.275 109 Y C 1.476 177.377 175.900 0.002 0.000 1.179 109 Y CA 0.434 58.533 58.100 -0.001 0.000 1.242 109 Y CB 0.369 38.831 38.460 0.002 0.000 1.126 109 Y HN 0.314 nan 8.280 nan 0.000 0.524 110 G N -0.293 108.551 108.800 0.074 0.000 2.168 110 G HA2 -0.154 3.806 3.960 0.000 0.000 0.197 110 G HA3 -0.154 3.806 3.960 0.000 0.000 0.197 110 G C 0.344 175.268 174.900 0.039 0.000 0.997 110 G CA -0.412 44.716 45.100 0.047 0.000 0.658 110 G HN 0.550 nan 8.290 nan 0.000 0.513 111 A N 0.425 123.269 122.820 0.039 0.000 2.584 111 A HA 0.413 4.733 4.320 0.000 0.000 0.239 111 A C 1.149 178.705 177.584 -0.047 0.000 1.043 111 A CA 1.211 53.254 52.037 0.010 0.000 0.756 111 A CB 0.225 19.225 19.000 -0.001 0.000 0.963 111 A HN 0.265 nan 8.150 nan 0.000 0.511 112 D N 1.272 121.638 120.400 -0.056 0.000 2.354 112 D HA 0.242 4.883 4.640 0.000 0.000 0.209 112 D C 0.800 176.825 176.300 -0.459 0.000 1.015 112 D CA 1.503 55.441 54.000 -0.104 0.000 0.867 112 D CB 0.545 41.397 40.800 0.086 0.000 0.933 112 D HN 0.776 nan 8.370 nan 0.000 0.520 113 G N -0.041 108.313 108.800 -0.743 0.000 2.601 113 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 113 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 113 G C -1.777 172.762 174.900 -0.602 0.000 1.456 113 G CA -0.669 43.595 45.100 -1.392 0.000 0.804 113 G HN 0.008 nan 8.290 nan 0.000 0.499 114 L N -0.113 120.909 121.223 -0.335 0.000 2.388 114 L HA 0.763 5.103 4.340 0.000 0.000 0.264 114 L C -0.671 176.275 176.870 0.128 0.000 0.998 114 L CA -1.257 53.582 54.840 -0.001 0.000 0.817 114 L CB 2.607 44.715 42.059 0.081 0.000 1.338 114 L HN 0.345 nan 8.230 nan 0.000 0.414 115 V N 2.532 122.567 119.914 0.201 0.000 2.443 115 V HA 0.592 4.712 4.120 0.000 0.000 0.293 115 V C -0.679 175.518 176.094 0.172 0.000 1.021 115 V CA -0.525 61.870 62.300 0.158 0.000 0.848 115 V CB 1.236 33.185 31.823 0.209 0.000 0.998 115 V HN 0.657 nan 8.190 nan 0.000 0.424 116 F N 1.732 121.552 119.950 -0.217 0.000 2.869 116 F HA 1.062 5.589 4.527 0.000 0.000 0.325 116 F C -0.026 174.998 175.800 -1.294 0.000 1.184 116 F CA -0.838 56.836 58.000 -0.543 0.000 0.951 116 F CB 1.737 40.648 39.000 -0.149 0.000 1.421 116 F HN 0.742 nan 8.300 nan 0.000 0.501 117 G N -0.068 108.212 108.800 -0.866 0.000 2.702 117 G HA2 0.787 4.747 3.960 0.000 0.000 0.296 117 G HA3 0.787 4.747 3.960 0.000 0.000 0.296 117 G C -2.406 172.425 174.900 -0.115 0.000 1.463 117 G CA -0.351 43.934 45.100 -1.357 0.000 0.890 117 G HN 1.561 nan 8.290 nan 0.000 0.534 118 A N 0.762 123.663 122.820 0.136 0.000 2.589 118 A HA 0.917 5.237 4.320 0.000 0.000 0.296 118 A C -1.302 176.502 177.584 0.367 0.000 1.062 118 A CA -0.549 51.729 52.037 0.403 0.000 0.686 118 A CB 1.315 20.622 19.000 0.512 0.000 1.282 118 A HN 1.038 nan 8.150 nan 0.000 0.404 119 L N 0.328 121.701 121.223 0.250 0.000 2.403 119 L HA 0.748 5.088 4.340 0.000 0.000 0.253 119 L C 0.164 177.115 176.870 0.134 0.000 1.045 119 L CA -0.874 54.084 54.840 0.197 0.000 0.845 119 L CB 2.722 44.890 42.059 0.183 0.000 1.447 119 L HN 0.946 nan 8.230 nan 0.000 0.411 120 T N -4.047 110.576 114.554 0.116 0.000 2.940 120 T HA 0.237 4.587 4.350 0.000 0.000 0.288 120 T C 0.709 175.435 174.700 0.044 0.000 1.033 120 T CA -0.541 61.609 62.100 0.085 0.000 1.033 120 T CB 1.751 70.684 68.868 0.108 0.000 1.079 120 T HN 0.820 nan 8.240 nan 0.000 0.496 121 E N 0.894 121.109 120.200 0.026 0.000 2.209 121 E HA -0.233 4.117 4.350 0.000 0.000 0.196 121 E C 0.669 177.254 176.600 -0.025 0.000 0.993 121 E CA 1.542 57.941 56.400 -0.001 0.000 0.819 121 E CB -0.377 29.323 29.700 -0.002 0.000 0.745 121 E HN 0.744 nan 8.360 nan 0.000 0.477 122 D N 0.400 120.785 120.400 -0.026 0.000 2.348 122 D HA -0.009 4.631 4.640 0.000 0.000 0.216 122 D C 1.238 177.418 176.300 -0.200 0.000 0.970 122 D CA 0.995 54.943 54.000 -0.086 0.000 0.889 122 D CB 0.314 41.099 40.800 -0.025 0.000 0.912 122 D HN 0.482 nan 8.370 nan 0.000 0.524 123 G N 1.028 109.746 108.800 -0.137 0.000 2.130 123 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 123 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 123 G C -0.005 174.778 174.900 -0.196 0.000 0.999 123 G CA -0.334 44.675 45.100 -0.150 0.000 0.686 123 G HN 0.354 nan 8.290 nan 0.000 0.515 124 H N -0.788 118.298 119.070 0.027 0.000 2.595 124 H HA 0.545 5.101 4.556 0.000 0.000 0.346 124 H C 0.966 176.315 175.328 0.036 0.000 1.181 124 H CA -0.943 55.115 56.048 0.016 0.000 1.242 124 H CB 1.130 30.902 29.762 0.016 0.000 1.652 124 H HN 0.165 nan 8.280 nan 0.000 0.548 125 I N 1.607 122.278 120.570 0.167 0.000 2.598 125 I HA -0.126 4.044 4.170 0.000 0.000 0.284 125 I C 0.729 176.929 176.117 0.139 0.000 1.140 125 I CA 0.218 61.583 61.300 0.109 0.000 1.420 125 I CB 0.102 38.073 38.000 -0.049 0.000 1.387 125 I HN 0.343 nan 8.210 nan 0.000 0.553 126 D N 7.344 127.859 120.400 0.192 0.000 2.416 126 D HA 0.025 4.665 4.640 0.000 0.000 0.240 126 D C 0.986 177.399 176.300 0.188 0.000 1.250 126 D CA 0.201 54.309 54.000 0.181 0.000 0.967 126 D CB 0.605 41.527 40.800 0.203 0.000 1.059 126 D HN 0.415 nan 8.370 nan 0.000 0.512 127 K N 1.946 122.425 120.400 0.132 0.000 2.026 127 K HA -0.118 4.202 4.320 0.000 0.000 0.208 127 K C 1.612 178.291 176.600 0.131 0.000 1.048 127 K CA 0.681 57.042 56.287 0.123 0.000 0.929 127 K CB 0.259 32.801 32.500 0.071 0.000 0.713 127 K HN 0.280 nan 8.250 nan 0.000 0.439 128 E N 0.895 121.159 120.200 0.106 0.000 2.118 128 E HA -0.178 4.172 4.350 0.000 0.000 0.195 128 E C 1.942 178.608 176.600 0.109 0.000 0.992 128 E CA 0.924 57.378 56.400 0.091 0.000 0.804 128 E CB -0.080 29.662 29.700 0.071 0.000 0.741 128 E HN 0.119 nan 8.360 nan 0.000 0.458 129 L N -0.004 121.307 121.223 0.146 0.000 2.095 129 L HA -0.053 4.287 4.340 0.000 0.000 0.204 129 L C 2.318 179.315 176.870 0.211 0.000 1.080 129 L CA 1.294 56.227 54.840 0.156 0.000 0.759 129 L CB -0.756 41.416 42.059 0.188 0.000 0.914 129 L HN 0.075 nan 8.230 nan 0.000 0.439 130 C N -0.326 119.176 119.300 0.337 0.000 2.413 130 C HA -0.187 4.273 4.460 0.000 0.000 0.276 130 C C 2.787 177.996 174.990 0.364 0.000 1.236 130 C CA 1.248 60.596 59.018 0.551 0.000 1.735 130 C CB -0.851 27.254 27.740 0.607 0.000 2.031 130 C HN 0.671 nan 8.230 nan 0.000 0.474 131 M N 1.298 121.021 119.600 0.205 0.000 2.117 131 M HA -0.114 4.366 4.480 0.000 0.000 0.262 131 M C 2.205 178.545 176.300 0.067 0.000 1.065 131 M CA 1.916 57.276 55.300 0.101 0.000 1.114 131 M CB -1.048 31.594 32.600 0.070 0.000 1.361 131 M HN 0.383 nan 8.290 nan 0.000 0.408 132 S N 1.423 117.162 115.700 0.066 0.000 2.348 132 S HA -0.113 4.357 4.470 0.000 0.000 0.221 132 S C 1.987 176.581 174.600 -0.010 0.000 1.033 132 S CA 1.530 59.743 58.200 0.021 0.000 1.010 132 S CB -0.523 62.686 63.200 0.016 0.000 0.891 132 S HN 0.558 nan 8.310 nan 0.000 0.442 133 L N 0.840 122.041 121.223 -0.037 0.000 2.056 133 L HA -0.065 4.275 4.340 0.000 0.000 0.207 133 L C 2.710 179.568 176.870 -0.021 0.000 1.078 133 L CA 0.842 55.580 54.840 -0.169 0.000 0.749 133 L CB -0.509 41.196 42.059 -0.590 0.000 0.901 133 L HN 0.281 nan 8.230 nan 0.000 0.433 134 M N -0.194 119.491 119.600 0.141 0.000 2.106 134 M HA -0.248 4.233 4.480 0.000 0.000 0.259 134 M C 2.541 178.839 176.300 -0.004 0.000 1.068 134 M CA 2.157 57.502 55.300 0.074 0.000 1.100 134 M CB -0.934 31.623 32.600 -0.072 0.000 1.351 134 M HN 0.370 nan 8.290 nan 0.000 0.404 135 A N -0.080 122.734 122.820 -0.009 0.000 1.902 135 A HA -0.168 4.152 4.320 0.000 0.000 0.217 135 A C 1.971 179.541 177.584 -0.024 0.000 1.181 135 A CA 1.616 53.641 52.037 -0.021 0.000 0.623 135 A CB -0.747 18.244 19.000 -0.015 0.000 0.818 135 A HN 0.465 nan 8.150 nan 0.000 0.443 136 I N -1.027 119.527 120.570 -0.028 0.000 2.761 136 I HA -0.143 4.027 4.170 0.000 0.000 0.261 136 I C 2.286 178.387 176.117 -0.027 0.000 1.198 136 I CA 0.446 61.726 61.300 -0.034 0.000 1.482 136 I CB -0.401 37.571 38.000 -0.048 0.000 1.100 136 I HN 0.343 nan 8.210 nan 0.000 0.445 137 C N 0.341 119.636 119.300 -0.009 0.000 2.446 137 C HA -0.021 4.439 4.460 0.000 0.000 0.277 137 C C 1.605 176.584 174.990 -0.018 0.000 1.275 137 C CA 0.014 59.039 59.018 0.011 0.000 1.727 137 C CB -0.929 26.865 27.740 0.089 0.000 2.010 137 C HN 0.299 nan 8.230 nan 0.000 0.486 138 R N 1.527 122.011 120.500 -0.028 0.000 2.697 138 R HA 0.062 4.402 4.340 0.000 0.000 0.265 138 R C -1.531 174.746 176.300 -0.037 0.000 1.009 138 R CA -1.125 54.952 56.100 -0.038 0.000 1.099 138 R CB -0.649 29.627 30.300 -0.041 0.000 0.965 138 R HN 0.353 nan 8.270 nan 0.000 0.428 139 P HA 0.114 nan 4.420 nan 0.000 0.257 139 P C 0.128 177.399 177.300 -0.048 0.000 1.281 139 P CA 0.121 63.198 63.100 -0.039 0.000 0.826 139 P CB 0.419 32.100 31.700 -0.032 0.000 1.237 140 L N 1.229 122.416 121.223 -0.061 0.000 2.467 140 L HA 0.191 4.531 4.340 0.000 0.000 0.270 140 L C -1.881 174.926 176.870 -0.104 0.000 1.205 140 L CA -1.810 52.973 54.840 -0.096 0.000 0.828 140 L CB -0.336 41.652 42.059 -0.118 0.000 1.101 140 L HN -0.159 nan 8.230 nan 0.000 0.479 141 P HA 0.128 nan 4.420 nan 0.000 0.268 141 P C -1.012 176.202 177.300 -0.142 0.000 1.205 141 P CA -0.037 62.999 63.100 -0.105 0.000 0.771 141 P CB 0.866 32.525 31.700 -0.068 0.000 0.858 142 V N 1.783 121.711 119.914 0.023 0.000 2.888 142 V HA 0.607 4.727 4.120 0.000 0.000 0.309 142 V C -0.105 176.127 176.094 0.230 0.000 1.114 142 V CA -0.552 61.802 62.300 0.089 0.000 0.940 142 V CB 2.406 34.261 31.823 0.054 0.000 1.021 142 V HN 0.690 nan 8.190 nan 0.000 0.426 143 T N 1.322 115.988 114.554 0.188 0.000 2.861 143 T HA 0.665 5.015 4.350 0.000 0.000 0.287 143 T C -0.961 173.648 174.700 -0.152 0.000 1.003 143 T CA -0.423 61.745 62.100 0.114 0.000 0.977 143 T CB 1.259 70.193 68.868 0.109 0.000 0.996 143 T HN 0.346 nan 8.240 nan 0.000 0.448 144 F N 5.838 125.460 119.950 -0.546 0.000 2.472 144 F HA 0.371 4.898 4.527 0.000 0.000 0.364 144 F C 0.988 176.538 175.800 -0.418 0.000 1.090 144 F CA -0.069 57.441 58.000 -0.817 0.000 1.188 144 F CB 0.395 38.749 39.000 -1.076 0.000 1.105 144 F HN 0.914 nan 8.300 nan 0.000 0.536 145 H N 3.384 122.116 119.070 -0.563 0.000 2.584 145 H HA 0.439 4.995 4.556 0.000 0.000 0.299 145 H C 1.023 176.162 175.328 -0.314 0.000 1.548 145 H CA -0.877 54.961 56.048 -0.351 0.000 1.544 145 H CB 0.088 29.692 29.762 -0.263 0.000 1.732 145 H HN 0.568 nan 8.280 nan 0.000 0.813 146 R N -0.605 119.901 120.500 0.011 0.000 2.377 146 R HA -0.023 4.318 4.340 0.000 0.000 0.207 146 R C 1.973 178.225 176.300 -0.080 0.000 1.075 146 R CA 0.703 56.798 56.100 -0.008 0.000 1.035 146 R CB -0.504 29.777 30.300 -0.031 0.000 0.857 146 R HN 0.704 nan 8.270 nan 0.000 0.475 147 A N 0.858 123.456 122.820 -0.370 0.000 1.997 147 A HA -0.258 4.062 4.320 0.000 0.000 0.221 147 A C 1.813 179.318 177.584 -0.131 0.000 1.172 147 A CA 1.333 52.867 52.037 -0.838 0.000 0.645 147 A CB -0.669 17.452 19.000 -1.465 0.000 0.813 147 A HN 0.485 nan 8.150 nan 0.000 0.454 148 F N 1.475 121.437 119.950 0.021 0.000 2.087 148 F HA -0.276 4.251 4.527 0.000 0.000 0.299 148 F C 1.523 177.354 175.800 0.052 0.000 1.100 148 F CA 2.377 60.474 58.000 0.163 0.000 1.226 148 F CB -0.201 38.896 39.000 0.162 0.000 0.983 148 F HN 0.272 nan 8.300 nan 0.000 0.479 149 D N -0.152 120.338 120.400 0.150 0.000 2.378 149 D HA -0.101 4.539 4.640 0.000 0.000 0.222 149 D C 1.642 177.927 176.300 -0.024 0.000 0.980 149 D CA 0.736 54.769 54.000 0.054 0.000 0.907 149 D CB -0.143 40.736 40.800 0.131 0.000 0.899 149 D HN 0.332 nan 8.370 nan 0.000 0.527 150 M N 0.590 120.179 119.600 -0.018 0.000 2.551 150 M HA 0.136 4.616 4.480 0.000 0.000 0.252 150 M C -0.061 176.222 176.300 -0.028 0.000 1.219 150 M CA -0.184 55.129 55.300 0.021 0.000 0.978 150 M CB 0.317 32.998 32.600 0.136 0.000 1.533 150 M HN -0.316 nan 8.290 nan 0.000 0.474 151 V N -0.536 119.299 119.914 -0.133 0.000 2.612 151 V HA 0.125 4.245 4.120 0.000 0.000 0.301 151 V C 1.338 177.360 176.094 -0.121 0.000 1.046 151 V CA -0.364 61.846 62.300 -0.149 0.000 0.946 151 V CB 1.927 33.596 31.823 -0.257 0.000 1.003 151 V HN 0.380 nan 8.190 nan 0.000 0.459 152 H N 1.882 120.843 119.070 -0.182 0.000 2.343 152 H HA 0.041 4.597 4.556 0.000 0.000 0.303 152 H C 0.678 175.953 175.328 -0.087 0.000 1.068 152 H CA 1.631 57.595 56.048 -0.140 0.000 1.359 152 H CB 0.332 29.991 29.762 -0.172 0.000 1.402 152 H HN 0.643 nan 8.280 nan 0.000 0.515 153 D N 0.329 120.703 120.400 -0.044 0.000 2.477 153 D HA 0.134 4.774 4.640 0.000 0.000 0.239 153 D C -1.778 174.473 176.300 -0.082 0.000 1.102 153 D CA -2.385 51.582 54.000 -0.055 0.000 0.901 153 D CB 1.249 42.107 40.800 0.097 0.000 1.026 153 D HN 0.208 nan 8.370 nan 0.000 0.515 154 P HA -0.137 nan 4.420 nan 0.000 0.220 154 P C 1.699 179.018 177.300 0.032 0.000 1.152 154 P CA 0.805 63.775 63.100 -0.218 0.000 0.812 154 P CB 0.024 31.594 31.700 -0.218 0.000 0.792 155 M N -0.297 119.316 119.600 0.023 0.000 2.117 155 M HA -0.008 4.472 4.480 0.000 0.000 0.262 155 M C 2.153 178.475 176.300 0.037 0.000 1.065 155 M CA 2.409 57.737 55.300 0.046 0.000 1.114 155 M CB -2.130 30.481 32.600 0.019 0.000 1.361 155 M HN -0.142 nan 8.290 nan 0.000 0.408 156 A N 0.379 123.208 122.820 0.015 0.000 2.067 156 A HA 0.391 4.711 4.320 0.000 0.000 0.217 156 A C 2.469 180.053 177.584 -0.001 0.000 1.156 156 A CA 1.246 53.285 52.037 0.002 0.000 0.683 156 A CB -0.661 18.331 19.000 -0.013 0.000 0.808 156 A HN 0.578 nan 8.150 nan 0.000 0.455 157 A N -0.306 122.521 122.820 0.012 0.000 1.929 157 A HA 0.041 4.361 4.320 0.000 0.000 0.216 157 A C 1.986 179.612 177.584 0.070 0.000 1.176 157 A CA 1.455 53.496 52.037 0.007 0.000 0.628 157 A CB -0.509 18.446 19.000 -0.076 0.000 0.816 157 A HN 0.609 nan 8.150 nan 0.000 0.444 158 L N -0.273 121.048 121.223 0.163 0.000 2.191 158 L HA -0.107 4.233 4.340 0.000 0.000 0.212 158 L C 2.015 178.898 176.870 0.022 0.000 1.103 158 L CA 2.310 57.208 54.840 0.097 0.000 0.769 158 L CB -0.430 41.682 42.059 0.088 0.000 0.908 158 L HN 0.436 nan 8.230 nan 0.000 0.438 159 E N -1.173 119.039 120.200 0.019 0.000 2.046 159 E HA -0.186 4.164 4.350 0.000 0.000 0.190 159 E C 2.257 178.856 176.600 -0.000 0.000 0.982 159 E CA 1.571 57.975 56.400 0.006 0.000 0.800 159 E CB -0.330 29.371 29.700 0.002 0.000 0.756 159 E HN 0.532 nan 8.360 nan 0.000 0.449 160 T N -0.521 114.025 114.554 -0.013 0.000 2.788 160 T HA -0.115 4.235 4.350 0.000 0.000 0.268 160 T C 1.880 176.585 174.700 0.008 0.000 1.044 160 T CA 1.238 63.330 62.100 -0.012 0.000 1.139 160 T CB -0.271 68.578 68.868 -0.031 0.000 0.867 160 T HN 0.123 nan 8.240 nan 0.000 0.454 161 L N 0.670 121.874 121.223 -0.031 0.000 2.083 161 L HA 0.011 4.351 4.340 0.000 0.000 0.209 161 L C 2.762 179.714 176.870 0.136 0.000 1.083 161 L CA 0.969 55.820 54.840 0.017 0.000 0.752 161 L CB -0.651 41.270 42.059 -0.229 0.000 0.899 161 L HN 0.339 nan 8.230 nan 0.000 0.433 162 L N 0.353 121.607 121.223 0.050 0.000 2.012 162 L HA -0.206 4.134 4.340 0.000 0.000 0.210 162 L C 2.641 179.535 176.870 0.039 0.000 1.073 162 L CA 2.703 57.570 54.840 0.044 0.000 0.748 162 L CB -0.829 41.241 42.059 0.018 0.000 0.891 162 L HN 0.494 nan 8.230 nan 0.000 0.431 163 T N -2.987 111.585 114.554 0.030 0.000 3.055 163 T HA -0.068 4.282 4.350 0.000 0.000 0.265 163 T C 2.029 176.739 174.700 0.016 0.000 1.111 163 T CA 0.616 62.726 62.100 0.017 0.000 1.118 163 T CB -0.355 68.519 68.868 0.010 0.000 0.909 163 T HN 0.372 nan 8.240 nan 0.000 0.501 164 L N 0.660 121.908 121.223 0.043 0.000 2.240 164 L HA 0.310 4.650 4.340 0.000 0.000 0.211 164 L C 2.132 178.943 176.870 -0.098 0.000 1.106 164 L CA 0.997 55.847 54.840 0.015 0.000 0.793 164 L CB -0.455 41.682 42.059 0.129 0.000 0.927 164 L HN 0.615 nan 8.230 nan 0.000 0.446 165 G N -1.057 107.712 108.800 -0.051 0.000 2.135 165 G HA2 -0.232 3.728 3.960 0.000 0.000 0.183 165 G HA3 -0.232 3.728 3.960 0.000 0.000 0.183 165 G C 0.032 174.851 174.900 -0.135 0.000 1.004 165 G CA -0.755 44.293 45.100 -0.088 0.000 0.677 165 G HN 0.057 nan 8.290 nan 0.000 0.512 166 F N 1.370 121.303 119.950 -0.028 0.000 2.518 166 F HA 0.302 4.829 4.527 0.000 0.000 0.359 166 F C 1.873 177.660 175.800 -0.022 0.000 1.118 166 F CA 0.207 58.186 58.000 -0.035 0.000 1.287 166 F CB 0.751 39.714 39.000 -0.062 0.000 1.132 166 F HN 0.097 nan 8.300 nan 0.000 0.587 167 E N 2.104 122.404 120.200 0.166 0.000 2.158 167 E HA 0.003 4.353 4.350 0.000 0.000 0.191 167 E C 0.383 177.045 176.600 0.103 0.000 0.982 167 E CA 0.874 57.342 56.400 0.113 0.000 0.823 167 E CB 0.116 29.882 29.700 0.110 0.000 0.766 167 E HN 0.571 nan 8.360 nan 0.000 0.468 168 R N -0.214 120.362 120.500 0.126 0.000 2.698 168 R HA 0.549 4.889 4.340 0.000 0.000 0.275 168 R C -1.368 174.923 176.300 -0.015 0.000 1.001 168 R CA -0.546 55.583 56.100 0.049 0.000 0.896 168 R CB 2.770 33.105 30.300 0.059 0.000 1.218 168 R HN -0.178 nan 8.270 nan 0.000 0.462 169 V N 3.141 122.995 119.914 -0.101 0.000 2.638 169 V HA 0.379 4.499 4.120 0.000 0.000 0.306 169 V C -0.453 175.531 176.094 -0.183 0.000 1.052 169 V CA -0.846 61.340 62.300 -0.191 0.000 0.885 169 V CB 2.012 33.594 31.823 -0.402 0.000 0.999 169 V HN 0.573 nan 8.190 nan 0.000 0.424 170 L N 3.738 124.877 121.223 -0.140 0.000 2.276 170 L HA 0.691 5.031 4.340 0.000 0.000 0.286 170 L C -0.018 176.801 176.870 -0.085 0.000 1.061 170 L CA 0.461 55.232 54.840 -0.116 0.000 0.807 170 L CB 1.553 43.530 42.059 -0.138 0.000 1.177 170 L HN 0.870 nan 8.230 nan 0.000 0.429 171 T N 0.837 115.357 114.554 -0.056 0.000 2.923 171 T HA 0.286 4.636 4.350 0.000 0.000 0.311 171 T C 0.333 175.075 174.700 0.070 0.000 1.183 171 T CA -0.216 61.905 62.100 0.036 0.000 1.020 171 T CB 1.573 70.407 68.868 -0.057 0.000 1.165 171 T HN 0.642 nan 8.240 nan 0.000 0.482 172 S N 1.272 117.039 115.700 0.112 0.000 2.554 172 S HA 0.471 4.941 4.470 0.000 0.000 0.226 172 S C 1.425 176.079 174.600 0.090 0.000 0.980 172 S CA 0.345 58.597 58.200 0.087 0.000 0.939 172 S CB 0.350 63.596 63.200 0.076 0.000 0.832 172 S HN 1.928 nan 8.310 nan 0.000 0.486 173 G N 0.580 109.460 108.800 0.132 0.000 2.165 173 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 173 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 173 G C 0.488 175.444 174.900 0.094 0.000 1.035 173 G CA -0.489 44.685 45.100 0.122 0.000 0.744 173 G HN 1.157 nan 8.290 nan 0.000 0.501 174 C N -1.397 117.968 119.300 0.108 0.000 4.331 174 C HA -0.094 4.366 4.460 0.000 0.000 0.293 174 C C 0.665 175.675 174.990 0.033 0.000 1.436 174 C CA 1.411 60.453 59.018 0.040 0.000 1.993 174 C CB -2.332 25.393 27.740 -0.026 0.000 1.266 174 C HN 1.066 nan 8.230 nan 0.000 0.795 175 D N -1.989 118.440 120.400 0.047 0.000 2.559 175 D HA 0.546 5.186 4.640 0.000 0.000 0.250 175 D C 0.854 177.178 176.300 0.039 0.000 1.135 175 D CA 0.031 54.052 54.000 0.035 0.000 0.955 175 D CB 1.325 42.143 40.800 0.029 0.000 1.442 175 D HN -0.093 nan 8.370 nan 0.000 0.471 176 S N -0.326 115.393 115.700 0.031 0.000 2.393 176 S HA -0.136 4.334 4.470 0.000 0.000 0.234 176 S C 0.872 175.493 174.600 0.035 0.000 1.064 176 S CA 1.771 59.989 58.200 0.030 0.000 1.088 176 S CB -0.452 62.761 63.200 0.022 0.000 0.939 176 S HN 0.610 nan 8.310 nan 0.000 0.448 177 S N -1.502 114.217 115.700 0.033 0.000 2.705 177 S HA 0.809 5.279 4.470 0.000 0.000 0.280 177 S C 0.690 175.310 174.600 0.034 0.000 1.174 177 S CA -0.314 57.907 58.200 0.034 0.000 0.823 177 S CB 1.239 64.453 63.200 0.023 0.000 1.162 177 S HN 0.186 nan 8.310 nan 0.000 0.487 178 A N 0.513 123.353 122.820 0.032 0.000 1.883 178 A HA 0.077 4.397 4.320 0.000 0.000 0.217 178 A C 2.063 179.655 177.584 0.013 0.000 1.186 178 A CA 1.522 53.575 52.037 0.027 0.000 0.624 178 A CB -1.324 17.689 19.000 0.021 0.000 0.822 178 A HN 0.766 nan 8.150 nan 0.000 0.444 179 L N -0.615 120.609 121.223 0.002 0.000 2.046 179 L HA -0.181 4.159 4.340 0.000 0.000 0.208 179 L C 2.722 179.595 176.870 0.004 0.000 1.077 179 L CA 1.411 56.248 54.840 -0.005 0.000 0.747 179 L CB -0.445 41.607 42.059 -0.012 0.000 0.896 179 L HN 0.447 nan 8.230 nan 0.000 0.432 180 E N -0.340 119.865 120.200 0.009 0.000 2.110 180 E HA -0.154 4.196 4.350 0.000 0.000 0.193 180 E C 1.767 178.377 176.600 0.016 0.000 0.988 180 E CA 1.390 57.797 56.400 0.012 0.000 0.804 180 E CB -0.189 29.519 29.700 0.014 0.000 0.745 180 E HN 0.499 nan 8.360 nan 0.000 0.458 181 G N 0.646 109.460 108.800 0.024 0.000 3.434 181 G HA2 0.107 4.067 3.960 0.000 0.000 0.258 181 G HA3 0.107 4.067 3.960 0.000 0.000 0.258 181 G C 1.327 176.246 174.900 0.031 0.000 1.128 181 G CA -0.396 44.723 45.100 0.032 0.000 0.792 181 G HN 0.085 nan 8.290 nan 0.000 0.539 182 L N 0.682 121.917 121.223 0.019 0.000 1.978 182 L HA -0.085 4.255 4.340 0.000 0.000 0.218 182 L C -0.004 176.876 176.870 0.016 0.000 1.075 182 L CA 1.988 56.836 54.840 0.013 0.000 0.767 182 L CB -0.522 41.538 42.059 0.002 0.000 0.890 182 L HN 0.143 nan 8.230 nan 0.000 0.434 183 P HA -0.232 nan 4.420 nan 0.000 0.216 183 P C 1.868 179.181 177.300 0.022 0.000 1.153 183 P CA 1.236 64.345 63.100 0.015 0.000 0.858 183 P CB -0.094 31.613 31.700 0.011 0.000 0.789 184 L N -0.902 120.338 121.223 0.029 0.000 2.131 184 L HA -0.144 4.196 4.340 0.000 0.000 0.210 184 L C 2.006 178.910 176.870 0.057 0.000 1.092 184 L CA 1.868 56.733 54.840 0.042 0.000 0.759 184 L CB -0.852 41.237 42.059 0.049 0.000 0.903 184 L HN -0.006 nan 8.230 nan 0.000 0.435 185 I N -0.206 120.393 120.570 0.049 0.000 2.193 185 I HA -0.308 3.862 4.170 0.000 0.000 0.240 185 I C 2.566 178.699 176.117 0.026 0.000 1.084 185 I CA 0.990 62.313 61.300 0.039 0.000 1.365 185 I CB -0.371 37.647 38.000 0.030 0.000 1.064 185 I HN 0.199 nan 8.210 nan 0.000 0.410 186 K N 1.198 121.612 120.400 0.023 0.000 2.089 186 K HA -0.258 4.062 4.320 0.000 0.000 0.210 186 K C 2.374 178.986 176.600 0.020 0.000 1.048 186 K CA 1.701 58.000 56.287 0.020 0.000 0.926 186 K CB -0.097 32.413 32.500 0.016 0.000 0.714 186 K HN 0.190 nan 8.250 nan 0.000 0.448 187 R N 0.269 120.783 120.500 0.023 0.000 2.075 187 R HA -0.077 4.263 4.340 0.000 0.000 0.232 187 R C 2.466 178.781 176.300 0.026 0.000 1.126 187 R CA 1.444 57.558 56.100 0.023 0.000 0.963 187 R CB -0.319 29.995 30.300 0.024 0.000 0.858 187 R HN 0.269 nan 8.270 nan 0.000 0.435 188 L N 0.207 121.450 121.223 0.033 0.000 2.093 188 L HA -0.163 4.177 4.340 0.000 0.000 0.208 188 L C 2.347 179.221 176.870 0.006 0.000 1.085 188 L CA 1.075 55.933 54.840 0.028 0.000 0.755 188 L CB -0.326 41.753 42.059 0.034 0.000 0.904 188 L HN 0.160 nan 8.230 nan 0.000 0.435 189 I N 0.148 120.722 120.570 0.006 0.000 2.226 189 I HA -0.287 3.883 4.170 0.000 0.000 0.245 189 I C 2.644 178.767 176.117 0.010 0.000 1.100 189 I CA 1.674 62.977 61.300 0.006 0.000 1.374 189 I CB -0.228 37.783 38.000 0.017 0.000 1.057 189 I HN 0.393 nan 8.210 nan 0.000 0.413 190 E N 0.441 120.649 120.200 0.013 0.000 2.216 190 E HA -0.248 4.102 4.350 0.000 0.000 0.192 190 E C 2.000 178.606 176.600 0.010 0.000 0.988 190 E CA 0.461 56.868 56.400 0.012 0.000 0.834 190 E CB -0.411 29.297 29.700 0.012 0.000 0.772 190 E HN 0.510 nan 8.360 nan 0.000 0.479 191 Q N 0.234 120.041 119.800 0.012 0.000 2.515 191 Q HA 0.044 4.384 4.340 0.000 0.000 0.214 191 Q C 1.243 177.249 176.000 0.009 0.000 0.971 191 Q CA 0.589 56.400 55.803 0.012 0.000 0.952 191 Q CB 0.192 28.942 28.738 0.019 0.000 0.999 191 Q HN 0.436 nan 8.270 nan 0.000 0.524 192 A N 0.398 123.221 122.820 0.005 0.000 1.999 192 A HA 0.101 4.421 4.320 0.000 0.000 0.200 192 A C 0.357 177.943 177.584 0.003 0.000 1.363 192 A CA 0.142 52.179 52.037 0.001 0.000 0.844 192 A CB 0.425 19.421 19.000 -0.007 0.000 0.954 192 A HN 0.355 nan 8.150 nan 0.000 0.481 193 K N -1.002 119.401 120.400 0.004 0.000 3.148 193 K HA -0.232 4.088 4.320 0.000 0.000 0.267 193 K C 0.905 177.507 176.600 0.004 0.000 0.996 193 K CA 0.510 56.800 56.287 0.005 0.000 0.737 193 K CB -2.374 30.128 32.500 0.004 0.000 1.308 193 K HN 1.694 nan 8.250 nan 0.000 0.470 194 G N -0.246 108.557 108.800 0.005 0.000 2.267 194 G HA2 -0.441 3.519 3.960 0.000 0.000 0.257 194 G HA3 -0.441 3.519 3.960 0.000 0.000 0.257 194 G C 1.105 176.009 174.900 0.007 0.000 0.998 194 G CA 0.910 46.013 45.100 0.006 0.000 0.620 194 G HN 0.448 nan 8.290 nan 0.000 0.529 195 R N 0.564 121.067 120.500 0.006 0.000 2.171 195 R HA -0.008 4.332 4.340 0.000 0.000 0.232 195 R C 1.817 178.124 176.300 0.012 0.000 1.116 195 R CA 2.194 58.298 56.100 0.007 0.000 0.901 195 R CB -0.388 29.915 30.300 0.006 0.000 0.850 195 R HN 0.886 nan 8.270 nan 0.000 0.431 196 I N -3.207 117.369 120.570 0.009 0.000 2.846 196 I HA 0.423 4.593 4.170 0.000 0.000 0.307 196 I C -0.575 175.541 176.117 -0.002 0.000 1.053 196 I CA -1.309 60.000 61.300 0.015 0.000 1.050 196 I CB 2.098 40.115 38.000 0.028 0.000 1.239 196 I HN -0.262 nan 8.210 nan 0.000 0.439 197 V N 4.465 124.381 119.914 0.003 0.000 2.498 197 V HA 0.252 4.372 4.120 0.000 0.000 0.279 197 V C 0.235 176.304 176.094 -0.041 0.000 1.048 197 V CA -0.565 61.732 62.300 -0.005 0.000 0.967 197 V CB 1.171 33.001 31.823 0.013 0.000 0.988 197 V HN 0.518 nan 8.190 nan 0.000 0.473 198 V N 6.666 126.553 119.914 -0.045 0.000 2.348 198 V HA 0.365 4.485 4.120 0.000 0.000 0.270 198 V C 0.182 176.253 176.094 -0.039 0.000 1.037 198 V CA -0.204 62.044 62.300 -0.086 0.000 0.872 198 V CB 1.084 32.855 31.823 -0.087 0.000 1.002 198 V HN 0.810 nan 8.190 nan 0.000 0.464 199 M N 7.724 127.292 119.600 -0.054 0.000 2.061 199 M HA 0.368 4.848 4.480 0.000 0.000 0.346 199 M C -2.596 173.719 176.300 0.025 0.000 1.112 199 M CA -1.742 53.561 55.300 0.004 0.000 1.021 199 M CB 1.873 34.467 32.600 -0.010 0.000 1.530 199 M HN 0.318 nan 8.290 nan 0.000 0.437 200 P HA 0.143 nan 4.420 nan 0.000 0.267 200 P C -0.335 177.045 177.300 0.133 0.000 1.209 200 P CA 0.057 63.205 63.100 0.081 0.000 0.763 200 P CB 0.605 32.351 31.700 0.076 0.000 0.816 201 G N 1.259 110.127 108.800 0.112 0.000 2.682 201 G HA2 0.656 4.616 3.960 0.000 0.000 0.300 201 G HA3 0.656 4.616 3.960 0.000 0.000 0.300 201 G C -0.329 174.645 174.900 0.123 0.000 1.391 201 G CA -0.314 44.889 45.100 0.171 0.000 0.990 201 G HN 0.664 nan 8.290 nan 0.000 0.501 202 G N -0.032 108.846 108.800 0.130 0.000 2.229 202 G HA2 0.443 4.403 3.960 0.000 0.000 0.089 202 G HA3 0.443 4.403 3.960 0.000 0.000 0.089 202 G C 0.473 175.412 174.900 0.066 0.000 0.832 202 G CA 0.600 45.751 45.100 0.084 0.000 1.234 202 G HN 1.632 nan 8.290 nan 0.000 0.466 203 G N 0.784 109.609 108.800 0.041 0.000 4.547 203 G HA2 0.517 4.477 3.960 0.000 0.000 0.301 203 G HA3 0.517 4.477 3.960 0.000 0.000 0.301 203 G C 0.174 175.079 174.900 0.009 0.000 1.240 203 G CA -0.348 44.766 45.100 0.024 0.000 0.970 203 G HN 0.512 nan 8.290 nan 0.000 0.574 204 I N 1.994 122.574 120.570 0.017 0.000 2.668 204 I HA 0.129 4.299 4.170 0.000 0.000 0.285 204 I C 0.484 176.588 176.117 -0.021 0.000 1.168 204 I CA 0.893 62.187 61.300 -0.010 0.000 1.424 204 I CB 0.574 38.586 38.000 0.019 0.000 1.377 204 I HN 0.054 nan 8.210 nan 0.000 0.560 205 T N 3.198 117.723 114.554 -0.048 0.000 2.838 205 T HA 0.142 4.492 4.350 0.000 0.000 0.292 205 T C 0.669 175.327 174.700 -0.070 0.000 1.113 205 T CA -0.625 61.449 62.100 -0.043 0.000 1.008 205 T CB 1.512 70.362 68.868 -0.030 0.000 1.259 205 T HN 0.684 nan 8.240 nan 0.000 0.520 206 D N 0.321 120.688 120.400 -0.054 0.000 2.392 206 D HA -0.131 4.509 4.640 0.000 0.000 0.228 206 D C 1.169 177.428 176.300 -0.067 0.000 1.003 206 D CA 0.485 54.447 54.000 -0.064 0.000 0.917 206 D CB 0.125 40.901 40.800 -0.040 0.000 0.890 206 D HN 0.628 nan 8.370 nan 0.000 0.532 207 R N -0.548 119.916 120.500 -0.060 0.000 2.437 207 R HA 0.275 4.615 4.340 0.000 0.000 0.257 207 R C 1.085 177.347 176.300 -0.065 0.000 0.927 207 R CA -0.424 55.643 56.100 -0.056 0.000 1.078 207 R CB -0.231 30.046 30.300 -0.038 0.000 1.161 207 R HN -0.001 nan 8.270 nan 0.000 0.529 208 N N 1.112 119.763 118.700 -0.081 0.000 2.436 208 N HA 0.063 4.803 4.740 0.000 0.000 0.178 208 N C 1.741 177.165 175.510 -0.143 0.000 1.026 208 N CA 0.152 53.146 53.050 -0.092 0.000 0.880 208 N CB 0.326 38.764 38.487 -0.081 0.000 1.061 208 N HN 0.085 nan 8.380 nan 0.000 0.434 209 L N 1.977 123.081 121.223 -0.199 0.000 1.978 209 L HA -0.271 4.069 4.340 0.000 0.000 0.218 209 L C 2.653 179.342 176.870 -0.301 0.000 1.075 209 L CA 1.740 56.379 54.840 -0.334 0.000 0.767 209 L CB -0.442 41.376 42.059 -0.401 0.000 0.890 209 L HN 0.287 nan 8.230 nan 0.000 0.434 210 Q N -0.529 119.141 119.800 -0.217 0.000 2.096 210 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 210 Q C 2.309 178.232 176.000 -0.129 0.000 0.982 210 Q CA 1.740 57.443 55.803 -0.167 0.000 0.850 210 Q CB 0.024 28.697 28.738 -0.108 0.000 0.901 210 Q HN 0.415 nan 8.270 nan 0.000 0.422 211 R N -0.358 120.077 120.500 -0.109 0.000 2.090 211 R HA -0.045 4.295 4.340 0.000 0.000 0.228 211 R C 2.221 178.472 176.300 -0.082 0.000 1.110 211 R CA 1.070 57.124 56.100 -0.077 0.000 0.973 211 R CB -0.026 30.237 30.300 -0.061 0.000 0.869 211 R HN 0.312 nan 8.270 nan 0.000 0.440 212 I N 0.351 120.851 120.570 -0.117 0.000 2.406 212 I HA -0.235 3.935 4.170 0.000 0.000 0.249 212 I C 1.977 178.026 176.117 -0.113 0.000 1.122 212 I CA 0.892 62.128 61.300 -0.107 0.000 1.431 212 I CB -0.080 37.846 38.000 -0.122 0.000 1.087 212 I HN 0.119 nan 8.210 nan 0.000 0.424 213 L N 0.371 121.483 121.223 -0.185 0.000 1.938 213 L HA -0.185 4.155 4.340 0.000 0.000 0.212 213 L C 2.497 179.341 176.870 -0.042 0.000 1.085 213 L CA 1.574 56.313 54.840 -0.168 0.000 0.760 213 L CB -0.808 41.022 42.059 -0.382 0.000 0.888 213 L HN 0.161 nan 8.230 nan 0.000 0.433 214 E N 0.091 120.270 120.200 -0.035 0.000 2.233 214 E HA -0.223 4.127 4.350 0.000 0.000 0.199 214 E C 1.868 178.472 176.600 0.007 0.000 1.004 214 E CA 1.058 57.466 56.400 0.013 0.000 0.819 214 E CB -0.337 29.363 29.700 0.001 0.000 0.738 214 E HN 0.623 nan 8.360 nan 0.000 0.478 215 G N 0.078 108.870 108.800 -0.013 0.000 2.985 215 G HA2 -0.091 3.869 3.960 0.000 0.000 0.209 215 G HA3 -0.091 3.869 3.960 0.000 0.000 0.209 215 G C 1.256 176.157 174.900 0.002 0.000 1.165 215 G CA 0.705 45.800 45.100 -0.008 0.000 0.776 215 G HN 0.326 nan 8.290 nan 0.000 0.541 216 S N -2.848 112.858 115.700 0.010 0.000 2.617 216 S HA 0.366 4.836 4.470 0.000 0.000 0.278 216 S C 1.555 176.179 174.600 0.040 0.000 1.082 216 S CA 1.033 59.245 58.200 0.021 0.000 1.228 216 S CB 0.264 63.474 63.200 0.015 0.000 1.130 216 S HN 1.405 nan 8.310 nan 0.000 0.621 217 G N 1.847 110.684 108.800 0.062 0.000 2.160 217 G HA2 -0.030 3.930 3.960 0.000 0.000 0.251 217 G HA3 -0.030 3.930 3.960 0.000 0.000 0.251 217 G C 0.324 175.301 174.900 0.128 0.000 1.008 217 G CA 0.102 45.260 45.100 0.097 0.000 0.724 217 G HN 1.412 nan 8.290 nan 0.000 0.514 218 A N -0.753 122.145 122.820 0.130 0.000 2.407 218 A HA 0.754 5.074 4.320 0.000 0.000 0.248 218 A C 1.382 179.151 177.584 0.309 0.000 1.082 218 A CA 1.413 53.542 52.037 0.154 0.000 0.785 218 A CB 0.818 19.883 19.000 0.107 0.000 1.020 218 A HN 1.135 nan 8.150 nan 0.000 0.489 219 T N 0.707 115.430 114.554 0.282 0.000 3.021 219 T HA 0.132 4.482 4.350 0.000 0.000 0.245 219 T C 0.493 175.448 174.700 0.426 0.000 1.028 219 T CA 1.040 63.382 62.100 0.403 0.000 1.139 219 T CB -0.217 68.750 68.868 0.165 0.000 0.884 219 T HN 0.762 nan 8.240 nan 0.000 0.457 220 E N 0.752 121.091 120.200 0.232 0.000 2.195 220 E HA 0.549 4.899 4.350 0.000 0.000 0.271 220 E C -1.173 175.529 176.600 0.170 0.000 0.923 220 E CA -0.956 55.525 56.400 0.135 0.000 0.790 220 E CB 1.577 31.289 29.700 0.020 0.000 1.155 220 E HN 0.504 nan 8.360 nan 0.000 0.402 221 F N -0.677 119.274 119.950 0.003 0.000 2.599 221 F HA 0.577 5.104 4.527 0.000 0.000 0.311 221 F C -1.014 174.802 175.800 0.028 0.000 1.076 221 F CA -1.257 56.741 58.000 -0.004 0.000 0.937 221 F CB 1.220 40.184 39.000 -0.060 0.000 1.282 221 F HN 0.434 nan 8.300 nan 0.000 0.460 222 H N 1.764 120.873 119.070 0.066 0.000 2.489 222 H HA 0.730 5.286 4.556 0.000 0.000 0.343 222 H C -0.743 174.640 175.328 0.091 0.000 1.086 222 H CA -0.584 55.451 56.048 -0.023 0.000 1.198 222 H CB 1.469 31.216 29.762 -0.024 0.000 1.490 222 H HN 1.175 nan 8.280 nan 0.000 0.504 223 C N 2.285 121.294 119.300 -0.485 0.000 3.311 223 C HA 0.861 5.321 4.460 0.000 0.000 0.366 223 C C -0.854 173.891 174.990 -0.408 0.000 1.694 223 C CA -0.354 58.487 59.018 -0.295 0.000 1.244 223 C CB 1.202 28.941 27.740 -0.002 0.000 2.038 223 C HN 0.960 nan 8.230 nan 0.000 0.436 224 S N -0.329 115.267 115.700 -0.175 0.000 2.413 224 S HA 0.604 5.074 4.470 0.000 0.000 0.170 224 S C -0.523 174.045 174.600 -0.053 0.000 1.294 224 S CA 0.469 58.600 58.200 -0.115 0.000 1.201 224 S CB 0.097 63.253 63.200 -0.073 0.000 1.328 224 S HN 2.113 nan 8.310 nan 0.000 0.418 225 A N 3.627 126.422 122.820 -0.043 0.000 2.785 225 A HA 0.479 4.799 4.320 0.000 0.000 0.294 225 A C 0.624 178.199 177.584 -0.015 0.000 1.597 225 A CA -0.254 51.772 52.037 -0.020 0.000 1.283 225 A CB -0.183 18.811 19.000 -0.010 0.000 1.088 225 A HN 0.770 nan 8.150 nan 0.000 0.568 226 R N 0.798 121.291 120.500 -0.012 0.000 2.856 226 R HA 0.778 5.118 4.340 0.000 0.000 0.258 226 R C -0.556 175.743 176.300 -0.002 0.000 1.066 226 R CA -0.372 55.725 56.100 -0.006 0.000 1.045 226 R CB 1.910 32.208 30.300 -0.003 0.000 1.178 226 R HN 0.681 nan 8.270 nan 0.000 0.499 227 S N -0.972 114.729 115.700 0.001 0.000 2.537 227 S HA 0.255 4.725 4.470 0.000 0.000 0.270 227 S C -0.510 174.093 174.600 0.005 0.000 1.142 227 S CA -1.179 57.023 58.200 0.002 0.000 0.870 227 S CB 1.562 64.763 63.200 0.002 0.000 1.112 227 S HN 0.667 nan 8.310 nan 0.000 0.466 228 T N 0.349 114.907 114.554 0.007 0.000 2.898 228 T HA 0.595 4.945 4.350 0.000 0.000 0.301 228 T C -0.085 174.622 174.700 0.013 0.000 1.049 228 T CA -0.500 61.607 62.100 0.011 0.000 1.095 228 T CB 0.308 69.183 68.868 0.012 0.000 0.976 228 T HN 0.739 nan 8.240 nan 0.000 0.539 229 R N 0.469 120.979 120.500 0.017 0.000 2.795 229 R HA 0.415 4.756 4.340 0.000 0.000 0.275 229 R C -1.273 175.044 176.300 0.029 0.000 0.981 229 R CA -0.890 55.221 56.100 0.020 0.000 0.917 229 R CB 1.765 32.076 30.300 0.018 0.000 1.202 229 R HN 0.755 nan 8.270 nan 0.000 0.469 230 D N 0.735 121.153 120.400 0.029 0.000 2.256 230 D HA 0.086 4.727 4.640 0.000 0.000 0.250 230 D C -0.481 175.847 176.300 0.047 0.000 1.093 230 D CA 0.019 54.043 54.000 0.040 0.000 0.882 230 D CB 1.217 42.032 40.800 0.024 0.000 1.185 230 D HN 0.442 nan 8.370 nan 0.000 0.437 231 S N 1.557 117.303 115.700 0.076 0.000 2.564 231 S HA 0.347 4.817 4.470 0.000 0.000 0.278 231 S C 1.184 175.819 174.600 0.059 0.000 1.333 231 S CA -0.353 57.898 58.200 0.084 0.000 1.048 231 S CB 1.373 64.661 63.200 0.148 0.000 0.900 231 S HN 0.504 nan 8.310 nan 0.000 0.505 232 G N 2.953 111.784 108.800 0.052 0.000 3.340 232 G HA2 0.200 4.160 3.960 0.000 0.000 0.240 232 G HA3 0.200 4.160 3.960 0.000 0.000 0.240 232 G C 0.199 175.130 174.900 0.052 0.000 1.327 232 G CA -0.431 44.693 45.100 0.039 0.000 1.170 232 G HN 0.625 nan 8.290 nan 0.000 0.520 233 M N 0.266 119.901 119.600 0.058 0.000 2.108 233 M HA 0.299 4.779 4.480 0.000 0.000 0.354 233 M C 0.849 177.140 176.300 -0.016 0.000 1.229 233 M CA -0.054 55.285 55.300 0.065 0.000 1.081 233 M CB 1.717 34.383 32.600 0.112 0.000 1.606 233 M HN 0.094 nan 8.290 nan 0.000 0.467 234 K N 2.136 122.550 120.400 0.024 0.000 2.128 234 K HA 0.121 4.441 4.320 0.000 0.000 0.202 234 K C -0.235 176.182 176.600 -0.305 0.000 1.050 234 K CA 0.994 57.182 56.287 -0.165 0.000 0.966 234 K CB 0.327 32.698 32.500 -0.215 0.000 0.759 234 K HN 0.341 nan 8.250 nan 0.000 0.454 235 F N 2.249 122.154 119.950 -0.074 0.000 2.404 235 F HA 0.305 4.832 4.527 0.000 0.000 0.358 235 F C 0.030 175.772 175.800 -0.096 0.000 1.120 235 F CA -0.556 57.403 58.000 -0.069 0.000 1.144 235 F CB 0.859 39.841 39.000 -0.030 0.000 1.133 235 F HN -0.222 nan 8.300 nan 0.000 0.495 236 R N 1.947 122.423 120.500 -0.041 0.000 2.604 236 R HA 0.382 4.723 4.340 0.000 0.000 0.281 236 R C -1.545 174.735 176.300 -0.033 0.000 1.020 236 R CA -1.163 54.832 56.100 -0.175 0.000 0.899 236 R CB 2.222 32.074 30.300 -0.745 0.000 1.205 236 R HN 0.485 nan 8.270 nan 0.000 0.450 237 N N 0.033 118.816 118.700 0.137 0.000 2.362 237 N HA 0.206 4.946 4.740 0.000 0.000 0.298 237 N C -1.218 174.421 175.510 0.215 0.000 1.048 237 N CA -0.462 52.675 53.050 0.145 0.000 0.858 237 N CB 1.900 40.464 38.487 0.129 0.000 1.218 237 N HN 0.478 nan 8.380 nan 0.000 0.488 238 S N 1.480 117.261 115.700 0.134 0.000 2.497 238 S HA 0.474 4.944 4.470 0.000 0.000 0.176 238 S C -0.942 173.709 174.600 0.085 0.000 1.445 238 S CA -0.612 57.671 58.200 0.138 0.000 1.092 238 S CB -0.760 62.497 63.200 0.095 0.000 1.216 238 S HN 0.730 nan 8.310 nan 0.000 0.486 250 E N 0.064 120.193 120.200 -0.119 0.000 2.418 250 E HA 0.071 4.421 4.350 0.000 0.000 0.197 250 E C -0.010 176.294 176.600 -0.494 0.000 1.026 250 E CA 0.938 57.130 56.400 -0.348 0.000 0.862 250 E CB -0.034 29.343 29.700 -0.539 0.000 0.799 250 E HN 0.692 nan 8.360 nan 0.000 0.518 251 Y N 0.011 120.315 120.300 0.007 0.000 2.696 251 Y HA 0.214 4.764 4.550 0.000 0.000 0.260 251 Y C 0.300 176.203 175.900 0.006 0.000 1.165 251 Y CA -0.639 57.465 58.100 0.008 0.000 1.189 251 Y CB 0.489 38.953 38.460 0.007 0.000 1.180 251 Y HN -0.087 nan 8.280 nan 0.000 0.538 252 S N -0.253 115.499 115.700 0.087 0.000 2.681 252 S HA 0.864 5.334 4.470 0.000 0.000 0.299 252 S C -0.789 173.830 174.600 0.033 0.000 1.113 252 S CA -0.713 57.522 58.200 0.059 0.000 1.013 252 S CB 2.074 65.300 63.200 0.043 0.000 1.076 252 S HN 0.179 nan 8.310 nan 0.000 0.534 253 L N 0.353 121.593 121.223 0.029 0.000 2.333 253 L HA 0.688 5.028 4.340 0.000 0.000 0.263 253 L C -0.731 176.147 176.870 0.014 0.000 1.014 253 L CA -0.878 53.973 54.840 0.019 0.000 0.820 253 L CB 2.221 44.294 42.059 0.023 0.000 1.352 253 L HN 0.689 nan 8.230 nan 0.000 0.421 254 K N 1.390 121.796 120.400 0.010 0.000 2.616 254 K HA 0.629 4.949 4.320 0.000 0.000 0.241 254 K C -1.812 174.792 176.600 0.007 0.000 0.961 254 K CA -0.242 56.049 56.287 0.008 0.000 0.942 254 K CB 1.425 33.929 32.500 0.006 0.000 1.153 254 K HN 0.285 nan 8.250 nan 0.000 0.452 255 V N 3.200 123.118 119.914 0.006 0.000 2.638 255 V HA 0.367 4.487 4.120 0.000 0.000 0.306 255 V C -0.309 175.786 176.094 0.002 0.000 1.052 255 V CA -0.999 61.305 62.300 0.005 0.000 0.885 255 V CB 1.946 33.774 31.823 0.008 0.000 0.999 255 V HN 0.884 nan 8.190 nan 0.000 0.424 256 T N 0.366 114.920 114.554 -0.001 0.000 2.829 256 T HA 0.139 4.489 4.350 0.000 0.000 0.293 256 T C -0.249 174.449 174.700 -0.003 0.000 0.970 256 T CA -0.224 61.873 62.100 -0.006 0.000 1.168 256 T CB 0.297 69.159 68.868 -0.011 0.000 0.911 256 T HN 0.753 nan 8.240 nan 0.000 0.535 257 D N 2.982 123.380 120.400 -0.004 0.000 2.295 257 D HA 0.140 4.780 4.640 0.000 0.000 0.248 257 D C 1.015 177.314 176.300 -0.001 0.000 1.154 257 D CA -0.602 53.397 54.000 -0.001 0.000 0.857 257 D CB 1.367 42.166 40.800 -0.000 0.000 1.117 257 D HN 0.307 nan 8.370 nan 0.000 0.468 258 V N 3.689 123.604 119.914 0.001 0.000 2.469 258 V HA -0.232 3.888 4.120 0.000 0.000 0.251 258 V C 1.679 177.775 176.094 0.003 0.000 1.064 258 V CA 2.582 64.882 62.300 0.001 0.000 1.066 258 V CB -0.502 31.323 31.823 0.003 0.000 0.667 258 V HN 0.811 nan 8.190 nan 0.000 0.461 259 T N 1.244 115.799 114.554 0.002 0.000 2.668 259 T HA -0.199 4.151 4.350 0.000 0.000 0.262 259 T C 1.634 176.336 174.700 0.003 0.000 1.045 259 T CA 1.926 64.028 62.100 0.003 0.000 1.152 259 T CB -0.321 68.548 68.868 0.002 0.000 0.864 259 T HN 0.756 nan 8.240 nan 0.000 0.419 260 K N 1.411 121.812 120.400 0.002 0.000 2.486 260 K HA 0.180 4.500 4.320 0.000 0.000 0.194 260 K C 1.862 178.466 176.600 0.007 0.000 1.033 260 K CA 0.312 56.600 56.287 0.002 0.000 1.004 260 K CB -0.229 32.270 32.500 -0.002 0.000 0.798 260 K HN 0.166 nan 8.250 nan 0.000 0.495 261 V N 1.558 121.475 119.914 0.006 0.000 2.453 261 V HA -0.119 4.001 4.120 0.000 0.000 0.247 261 V C 2.461 178.567 176.094 0.020 0.000 1.048 261 V CA 1.495 63.801 62.300 0.010 0.000 1.049 261 V CB -0.493 31.329 31.823 -0.002 0.000 0.672 261 V HN 0.344 nan 8.190 nan 0.000 0.457 262 R N -0.325 120.184 120.500 0.014 0.000 2.189 262 R HA -0.117 4.223 4.340 0.000 0.000 0.223 262 R C 2.258 178.569 176.300 0.019 0.000 1.092 262 R CA 1.714 57.824 56.100 0.017 0.000 0.989 262 R CB -0.240 30.067 30.300 0.011 0.000 0.876 262 R HN 0.535 nan 8.270 nan 0.000 0.457 263 T N 0.819 115.382 114.554 0.014 0.000 2.735 263 T HA -0.025 4.325 4.350 0.000 0.000 0.256 263 T C 1.605 176.310 174.700 0.008 0.000 1.042 263 T CA 0.622 62.726 62.100 0.007 0.000 1.147 263 T CB -0.072 68.795 68.868 -0.002 0.000 0.865 263 T HN 0.055 nan 8.240 nan 0.000 0.421 264 L N 1.766 123.001 121.223 0.019 0.000 2.013 264 L HA -0.174 4.166 4.340 0.000 0.000 0.212 264 L C 2.436 179.351 176.870 0.076 0.000 1.073 264 L CA 1.825 56.684 54.840 0.031 0.000 0.753 264 L CB -1.416 40.706 42.059 0.104 0.000 0.890 264 L HN 0.309 nan 8.230 nan 0.000 0.432 265 N N -0.143 118.617 118.700 0.100 0.000 2.104 265 N HA -0.148 4.593 4.740 0.000 0.000 0.190 265 N C 1.752 177.308 175.510 0.077 0.000 1.024 265 N CA 1.698 54.812 53.050 0.107 0.000 0.853 265 N CB -0.007 38.522 38.487 0.070 0.000 1.008 265 N HN 0.338 nan 8.380 nan 0.000 0.424 266 A N 0.031 122.878 122.820 0.044 0.000 1.929 266 A HA 0.034 4.354 4.320 0.000 0.000 0.216 266 A C 2.264 179.860 177.584 0.019 0.000 1.176 266 A CA 0.679 52.736 52.037 0.033 0.000 0.628 266 A CB -0.543 18.470 19.000 0.021 0.000 0.816 266 A HN 0.334 nan 8.150 nan 0.000 0.444 267 I N -0.160 120.404 120.570 -0.009 0.000 2.226 267 I HA -0.299 3.871 4.170 0.000 0.000 0.245 267 I C 2.934 179.015 176.117 -0.060 0.000 1.100 267 I CA 1.109 62.382 61.300 -0.046 0.000 1.374 267 I CB -0.229 37.717 38.000 -0.090 0.000 1.057 267 I HN 0.368 nan 8.210 nan 0.000 0.413 268 A N 0.697 123.475 122.820 -0.070 0.000 1.898 268 A HA -0.248 4.072 4.320 0.000 0.000 0.216 268 A C 2.262 179.951 177.584 0.176 0.000 1.181 268 A CA 1.950 53.934 52.037 -0.089 0.000 0.620 268 A CB -0.429 18.500 19.000 -0.117 0.000 0.819 268 A HN 0.300 nan 8.150 nan 0.000 0.442 269 K N 0.781 121.277 120.400 0.159 0.000 2.026 269 K HA -0.136 4.184 4.320 0.000 0.000 0.208 269 K C 1.235 177.907 176.600 0.119 0.000 1.048 269 K CA 1.933 58.316 56.287 0.160 0.000 0.929 269 K CB -0.380 32.182 32.500 0.103 0.000 0.713 269 K HN 0.397 nan 8.250 nan 0.000 0.439 270 N N 0.689 119.435 118.700 0.076 0.000 2.635 270 N HA -0.079 4.661 4.740 0.000 0.000 0.191 270 N C -0.046 175.501 175.510 0.063 0.000 1.155 270 N CA 0.729 53.811 53.050 0.053 0.000 0.927 270 N CB -0.124 38.380 38.487 0.027 0.000 0.976 270 N HN 0.340 nan 8.380 nan 0.000 0.448 271 I N 1.110 121.745 120.570 0.108 0.000 2.320 271 I HA 0.129 4.299 4.170 0.000 0.000 0.283 271 I C -0.132 176.075 176.117 0.150 0.000 1.086 271 I CA -0.079 61.303 61.300 0.137 0.000 1.539 271 I CB -0.231 37.879 38.000 0.182 0.000 1.504 271 I HN -0.050 nan 8.210 nan 0.000 0.661 272 L N 0.000 121.272 121.223 0.081 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.865 54.840 0.042 0.000 0.813 272 L CB 0.000 42.073 42.059 0.024 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502