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 2fyw_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXLASEVIQ AYEAFCPQEF SXEGDSRGLQ IGTLDKGIQR VXVALDIREE DATA SEQUENCE TVAEAIEKGV DLIIVKHAPI FRPIKDLLAS RPQNQIYIDL IKHDIAVYVS DATA SEQUENCE HTNIDIVENG LNDWFCQXLG IEETTYLQET GPERGIGRIG NIQPQTFWEL DATA SEQUENCE AQQVKQVFDL DSLRXVHYQE DDLQKPISRV AICGGSGQSF YKDALAKGAD DATA SEQUENCE VYITGDIYYH TAQDXLSDGL LALDPGHYIE VIFVEKIAAL LSQWKEDKGW DATA SEQUENCE SIDILPSQAS TNPFHHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.501 175.510 -0.016 0.000 1.280 -1 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 -1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 A N 1.255 124.005 122.820 -0.116 0.000 1.958 3 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 3 A C 2.211 179.713 177.584 -0.137 0.000 1.178 3 A CA 2.604 54.568 52.037 -0.121 0.000 0.642 3 A CB -0.602 18.357 19.000 -0.069 0.000 0.816 3 A HN 0.972 nan 8.150 nan 0.000 0.453 4 S N 0.623 116.261 115.700 -0.105 0.000 2.419 4 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 4 S C 1.712 176.243 174.600 -0.115 0.000 1.016 4 S CA 1.318 59.465 58.200 -0.087 0.000 0.974 4 S CB -0.554 62.615 63.200 -0.051 0.000 0.786 4 S HN 0.859 nan 8.310 nan 0.000 0.492 5 E N 1.066 121.167 120.200 -0.164 0.000 2.216 5 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 5 E C 1.788 178.215 176.600 -0.289 0.000 0.988 5 E CA 0.864 57.142 56.400 -0.203 0.000 0.834 5 E CB -0.486 29.085 29.700 -0.216 0.000 0.772 5 E HN 0.435 nan 8.360 nan 0.000 0.479 6 V N 1.631 121.328 119.914 -0.362 0.000 2.358 6 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 6 V C 2.370 178.415 176.094 -0.081 0.000 1.047 6 V CA 1.194 63.290 62.300 -0.339 0.000 1.035 6 V CB -0.327 31.318 31.823 -0.297 0.000 0.658 6 V HN 0.336 nan 8.190 nan 0.000 0.452 7 I N -0.276 120.215 120.570 -0.132 0.000 2.353 7 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 7 I C 2.563 178.678 176.117 -0.003 0.000 1.119 7 I CA 1.274 62.493 61.300 -0.135 0.000 1.417 7 I CB -1.311 36.522 38.000 -0.278 0.000 1.078 7 I HN 0.428 nan 8.210 nan 0.000 0.421 8 Q N 0.567 120.348 119.800 -0.031 0.000 2.096 8 Q HA -0.242 4.097 4.340 -0.000 0.000 0.208 8 Q C 2.389 178.371 176.000 -0.029 0.000 0.993 8 Q CA 2.305 58.095 55.803 -0.022 0.000 0.862 8 Q CB -0.232 28.477 28.738 -0.048 0.000 0.915 8 Q HN 0.556 nan 8.270 nan 0.000 0.416 9 A N 0.081 122.874 122.820 -0.046 0.000 1.877 9 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 9 A C 1.886 179.426 177.584 -0.073 0.000 1.186 9 A CA 1.440 53.365 52.037 -0.188 0.000 0.620 9 A CB -0.977 17.932 19.000 -0.151 0.000 0.822 9 A HN 0.503 nan 8.150 nan 0.000 0.443 10 Y N 0.879 121.276 120.300 0.161 0.000 2.097 10 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 10 Y C 2.239 178.302 175.900 0.272 0.000 1.152 10 Y CA 2.416 60.744 58.100 0.379 0.000 1.136 10 Y CB -0.314 38.285 38.460 0.231 0.000 0.975 10 Y HN 0.469 nan 8.280 nan 0.000 0.498 11 E N -0.464 119.844 120.200 0.179 0.000 2.409 11 E HA -0.135 4.215 4.350 -0.000 0.000 0.198 11 E C 2.090 178.643 176.600 -0.079 0.000 1.024 11 E CA 0.520 56.952 56.400 0.054 0.000 0.861 11 E CB -0.170 29.602 29.700 0.120 0.000 0.788 11 E HN 0.586 nan 8.360 nan 0.000 0.521 12 A N 0.732 123.521 122.820 -0.051 0.000 1.935 12 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 12 A C 1.852 179.409 177.584 -0.045 0.000 1.178 12 A CA 0.454 52.447 52.037 -0.073 0.000 0.640 12 A CB -0.423 18.529 19.000 -0.081 0.000 0.825 12 A HN 0.344 nan 8.150 nan 0.000 0.447 13 F N -0.069 119.815 119.950 -0.110 0.000 2.113 13 F HA -0.049 4.478 4.527 -0.000 0.000 0.297 13 F C 1.228 176.883 175.800 -0.241 0.000 1.103 13 F CA 1.083 59.034 58.000 -0.080 0.000 1.248 13 F CB -0.383 38.685 39.000 0.114 0.000 0.999 13 F HN 0.209 nan 8.300 nan 0.000 0.475 14 C N 3.555 122.450 119.300 -0.675 0.000 3.002 14 C HA 0.507 4.967 4.460 -0.000 0.000 0.248 14 C C -2.519 172.201 174.990 -0.451 0.000 1.153 14 C CA -2.323 56.218 59.018 -0.794 0.000 1.502 14 C CB -1.127 26.072 27.740 -0.902 0.000 1.805 14 C HN 0.116 nan 8.230 nan 0.000 0.450 15 P HA 0.065 nan 4.420 nan 0.000 0.267 15 P C 0.708 177.941 177.300 -0.112 0.000 1.200 15 P CA 0.526 63.395 63.100 -0.386 0.000 0.772 15 P CB 0.569 31.868 31.700 -0.669 0.000 0.855 16 Q N 1.802 121.620 119.800 0.030 0.000 2.135 16 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 16 Q C 1.645 177.703 176.000 0.097 0.000 0.981 16 Q CA 1.419 57.277 55.803 0.092 0.000 0.856 16 Q CB -0.034 28.763 28.738 0.098 0.000 0.902 16 Q HN 0.609 nan 8.270 nan 0.000 0.425 17 E N -0.384 119.884 120.200 0.113 0.000 2.481 17 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 17 E C 1.103 177.866 176.600 0.272 0.000 1.047 17 E CA 0.383 56.878 56.400 0.158 0.000 0.867 17 E CB -0.079 29.703 29.700 0.136 0.000 0.858 17 E HN 0.275 nan 8.360 nan 0.000 0.513 18 F N 2.266 122.186 119.950 -0.050 0.000 2.502 18 F HA 0.075 4.602 4.527 -0.001 0.000 0.298 18 F C 1.327 177.077 175.800 -0.083 0.000 1.111 18 F CA -0.293 57.656 58.000 -0.086 0.000 1.445 18 F CB -0.472 38.456 39.000 -0.119 0.000 1.081 18 F HN -0.179 nan 8.300 nan 0.000 0.558 22 G N 2.604 111.434 108.800 0.049 0.000 2.195 22 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 22 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 22 G C -0.130 174.817 174.900 0.077 0.000 0.984 22 G CA 0.305 45.440 45.100 0.058 0.000 0.633 22 G HN 0.704 nan 8.290 nan 0.000 0.525 23 D N 1.084 121.535 120.400 0.085 0.000 2.302 23 D HA 0.569 5.209 4.640 -0.000 0.000 0.248 23 D C 0.884 177.240 176.300 0.094 0.000 1.094 23 D CA 0.180 54.253 54.000 0.121 0.000 0.897 23 D CB 0.852 41.730 40.800 0.130 0.000 1.200 23 D HN 0.121 nan 8.370 nan 0.000 0.429 24 S N 2.598 118.360 115.700 0.103 0.000 2.558 24 S HA 0.248 4.718 4.470 -0.000 0.000 0.288 24 S C 0.145 174.767 174.600 0.037 0.000 1.318 24 S CA -0.078 58.156 58.200 0.056 0.000 1.056 24 S CB 0.234 63.465 63.200 0.053 0.000 0.853 24 S HN 0.502 nan 8.310 nan 0.000 0.505 25 R N 0.634 121.118 120.500 -0.026 0.000 2.664 25 R HA 0.625 4.965 4.340 -0.000 0.000 0.266 25 R C -0.043 176.133 176.300 -0.207 0.000 1.046 25 R CA -0.456 55.595 56.100 -0.081 0.000 0.885 25 R CB 0.331 30.624 30.300 -0.012 0.000 1.254 25 R HN 0.981 nan 8.270 nan 0.000 0.465 26 G N 1.030 109.534 108.800 -0.495 0.000 2.693 26 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.226 26 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.226 26 G C -0.894 173.673 174.900 -0.555 0.000 1.354 26 G CA -0.152 44.543 45.100 -0.675 0.000 0.873 26 G HN 0.733 nan 8.290 nan 0.000 0.562 27 L N 0.772 121.914 121.223 -0.135 0.000 2.455 27 L HA 0.424 4.764 4.340 -0.000 0.000 0.272 27 L C 1.575 178.427 176.870 -0.029 0.000 1.174 27 L CA 1.265 56.126 54.840 0.035 0.000 0.869 27 L CB 0.903 43.043 42.059 0.136 0.000 1.130 27 L HN 0.727 nan 8.230 nan 0.000 0.474 28 Q N 4.527 124.316 119.800 -0.020 0.000 2.404 28 Q HA 0.378 4.718 4.340 -0.000 0.000 0.262 28 Q C -0.605 175.370 176.000 -0.041 0.000 0.846 28 Q CA 0.318 56.097 55.803 -0.039 0.000 0.978 28 Q CB 1.189 29.903 28.738 -0.039 0.000 1.156 28 Q HN 0.594 nan 8.270 nan 0.000 0.548 29 I N 0.221 120.788 120.570 -0.005 0.000 2.534 29 I HA 0.508 4.678 4.170 -0.000 0.000 0.288 29 I C 0.249 176.382 176.117 0.026 0.000 1.077 29 I CA -0.512 60.785 61.300 -0.006 0.000 1.051 29 I CB 2.069 40.075 38.000 0.010 0.000 1.234 29 I HN 0.258 nan 8.210 nan 0.000 0.425 30 G N 3.989 112.798 108.800 0.016 0.000 2.484 30 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.225 30 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.225 30 G C -0.441 174.474 174.900 0.025 0.000 1.250 30 G CA -0.045 45.070 45.100 0.025 0.000 0.926 30 G HN 0.737 nan 8.290 nan 0.000 0.581 31 T N -0.936 113.634 114.554 0.027 0.000 2.901 31 T HA 0.673 5.023 4.350 -0.000 0.000 0.293 31 T C 0.655 175.370 174.700 0.025 0.000 1.084 31 T CA -0.074 62.040 62.100 0.023 0.000 1.008 31 T CB 1.437 70.311 68.868 0.011 0.000 1.170 31 T HN 0.931 nan 8.240 nan 0.000 0.509 32 L N 1.769 123.004 121.223 0.020 0.000 2.808 32 L HA 0.377 4.717 4.340 -0.000 0.000 0.246 32 L C 0.959 177.820 176.870 -0.015 0.000 1.153 32 L CA -0.068 54.773 54.840 0.002 0.000 0.956 32 L CB 0.283 42.346 42.059 0.007 0.000 1.270 32 L HN 0.521 nan 8.230 nan 0.000 0.528 33 D N 0.164 120.559 120.400 -0.009 0.000 2.355 33 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 33 D C 0.733 177.020 176.300 -0.021 0.000 1.004 33 D CA 0.707 54.698 54.000 -0.015 0.000 0.880 33 D CB 0.406 41.201 40.800 -0.008 0.000 0.911 33 D HN 0.099 nan 8.370 nan 0.000 0.528 34 K N 0.040 120.427 120.400 -0.022 0.000 2.211 34 K HA 0.555 4.875 4.320 -0.000 0.000 0.237 34 K C 0.529 177.109 176.600 -0.034 0.000 1.002 34 K CA -0.830 55.443 56.287 -0.022 0.000 0.885 34 K CB 1.171 33.663 32.500 -0.013 0.000 1.136 34 K HN -0.102 nan 8.250 nan 0.000 0.448 35 G N 0.890 109.671 108.800 -0.031 0.000 2.432 35 G HA2 0.495 4.455 3.960 -0.000 0.000 0.257 35 G HA3 0.495 4.455 3.960 -0.000 0.000 0.257 35 G C 0.037 174.916 174.900 -0.034 0.000 1.238 35 G CA -0.344 44.733 45.100 -0.039 0.000 0.838 35 G HN 0.545 nan 8.290 nan 0.000 0.547 36 I N -1.476 119.066 120.570 -0.047 0.000 3.042 36 I HA 0.528 4.697 4.170 -0.000 0.000 0.310 36 I C 0.423 176.523 176.117 -0.029 0.000 1.117 36 I CA -1.150 60.130 61.300 -0.034 0.000 1.003 36 I CB 2.308 40.285 38.000 -0.038 0.000 1.228 36 I HN 0.464 nan 8.210 nan 0.000 0.443 37 Q N 1.217 121.011 119.800 -0.010 0.000 2.471 37 Q HA 0.373 4.713 4.340 -0.000 0.000 0.241 37 Q C 0.081 176.087 176.000 0.011 0.000 0.886 37 Q CA 0.228 56.032 55.803 0.002 0.000 0.953 37 Q CB 1.138 29.883 28.738 0.011 0.000 1.108 37 Q HN 0.586 nan 8.270 nan 0.000 0.575 38 R N 0.706 121.213 120.500 0.011 0.000 2.575 38 R HA 0.564 4.904 4.340 -0.000 0.000 0.293 38 R C -1.189 175.122 176.300 0.019 0.000 0.983 38 R CA -0.258 55.855 56.100 0.021 0.000 0.887 38 R CB 2.319 32.634 30.300 0.025 0.000 1.184 38 R HN -0.126 nan 8.270 nan 0.000 0.445 42 A N 2.753 125.726 122.820 0.255 0.000 2.515 42 A HA 0.924 5.244 4.320 -0.000 0.000 0.296 42 A C -0.053 177.705 177.584 0.290 0.000 1.094 42 A CA -0.438 51.736 52.037 0.230 0.000 0.718 42 A CB 1.934 21.029 19.000 0.159 0.000 1.307 42 A HN 1.059 nan 8.150 nan 0.000 0.408 43 L N 0.081 121.430 121.223 0.210 0.000 2.068 43 L HA 0.264 4.604 4.340 -0.000 0.000 0.204 43 L C -0.273 176.685 176.870 0.146 0.000 1.076 43 L CA 1.909 56.827 54.840 0.131 0.000 0.753 43 L CB -0.175 41.962 42.059 0.130 0.000 0.910 43 L HN 0.697 nan 8.230 nan 0.000 0.439 44 D N -1.443 119.055 120.400 0.164 0.000 2.661 44 D HA 0.411 5.051 4.640 -0.000 0.000 0.228 44 D C -0.962 175.406 176.300 0.112 0.000 1.183 44 D CA -0.227 53.860 54.000 0.145 0.000 0.844 44 D CB 2.109 42.982 40.800 0.122 0.000 1.555 44 D HN -0.120 nan 8.370 nan 0.000 0.453 45 I N 2.147 122.774 120.570 0.095 0.000 2.359 45 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 45 I C 0.251 176.398 176.117 0.049 0.000 1.018 45 I CA -0.545 60.804 61.300 0.081 0.000 1.173 45 I CB 0.597 38.655 38.000 0.096 0.000 1.326 45 I HN -0.048 nan 8.210 nan 0.000 0.462 46 R N 3.802 124.323 120.500 0.035 0.000 2.944 46 R HA 0.423 4.763 4.340 -0.000 0.000 0.233 46 R C 0.915 177.216 176.300 0.002 0.000 1.346 46 R CA -0.922 55.182 56.100 0.006 0.000 1.082 46 R CB 0.259 30.556 30.300 -0.005 0.000 1.434 46 R HN 0.368 nan 8.270 nan 0.000 0.510 47 E N 1.317 121.508 120.200 -0.015 0.000 2.086 47 E HA -0.255 4.094 4.350 -0.000 0.000 0.200 47 E C 1.572 178.167 176.600 -0.009 0.000 1.012 47 E CA 2.017 58.407 56.400 -0.017 0.000 0.812 47 E CB -0.012 29.674 29.700 -0.023 0.000 0.743 47 E HN 0.655 nan 8.360 nan 0.000 0.453 48 E N -0.286 119.913 120.200 -0.001 0.000 2.106 48 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 48 E C 1.597 178.206 176.600 0.015 0.000 0.984 48 E CA 1.591 57.994 56.400 0.006 0.000 0.806 48 E CB 0.062 29.769 29.700 0.012 0.000 0.750 48 E HN 0.268 nan 8.360 nan 0.000 0.458 49 T N 0.279 114.849 114.554 0.027 0.000 2.788 49 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 49 T C 1.936 176.650 174.700 0.023 0.000 1.044 49 T CA 1.210 63.334 62.100 0.039 0.000 1.139 49 T CB -0.170 68.733 68.868 0.059 0.000 0.867 49 T HN 0.022 nan 8.240 nan 0.000 0.454 50 V N 1.885 121.805 119.914 0.009 0.000 2.270 50 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 50 V C 2.998 179.063 176.094 -0.049 0.000 1.043 50 V CA 1.659 63.952 62.300 -0.012 0.000 1.014 50 V CB -1.369 30.446 31.823 -0.014 0.000 0.645 50 V HN 0.535 nan 8.190 nan 0.000 0.447 51 A N -0.282 122.511 122.820 -0.046 0.000 1.892 51 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 51 A C 2.316 179.874 177.584 -0.043 0.000 1.188 51 A CA 2.262 54.265 52.037 -0.057 0.000 0.631 51 A CB -0.634 18.346 19.000 -0.034 0.000 0.822 51 A HN 0.648 nan 8.150 nan 0.000 0.447 52 E N -0.191 120.000 120.200 -0.016 0.000 2.077 52 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 52 E C 2.118 178.716 176.600 -0.003 0.000 0.989 52 E CA 1.110 57.509 56.400 -0.001 0.000 0.800 52 E CB -0.262 29.448 29.700 0.017 0.000 0.746 52 E HN 0.541 nan 8.360 nan 0.000 0.452 53 A N 0.870 123.687 122.820 -0.005 0.000 1.930 53 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 53 A C 2.131 179.705 177.584 -0.018 0.000 1.175 53 A CA 1.076 53.114 52.037 0.002 0.000 0.627 53 A CB -0.474 18.535 19.000 0.015 0.000 0.815 53 A HN 0.312 nan 8.150 nan 0.000 0.443 54 I N -0.809 119.716 120.570 -0.075 0.000 2.163 54 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 54 I C 2.637 178.728 176.117 -0.043 0.000 1.081 54 I CA 1.517 62.742 61.300 -0.126 0.000 1.353 54 I CB -0.281 37.508 38.000 -0.350 0.000 1.054 54 I HN 0.398 nan 8.210 nan 0.000 0.407 55 E N 1.399 121.577 120.200 -0.037 0.000 2.085 55 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 55 E C 1.782 178.386 176.600 0.006 0.000 0.994 55 E CA 1.414 57.809 56.400 -0.009 0.000 0.801 55 E CB 0.052 29.747 29.700 -0.009 0.000 0.743 55 E HN 0.456 nan 8.360 nan 0.000 0.453 56 K N -0.880 119.525 120.400 0.008 0.000 2.444 56 K HA 0.078 4.398 4.320 -0.000 0.000 0.193 56 K C 0.759 177.372 176.600 0.022 0.000 1.024 56 K CA 0.481 56.777 56.287 0.016 0.000 1.077 56 K CB 0.444 32.954 32.500 0.017 0.000 0.833 56 K HN 0.234 nan 8.250 nan 0.000 0.517 57 G N 1.892 110.707 108.800 0.026 0.000 2.272 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.280 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.280 57 G C 0.012 174.934 174.900 0.036 0.000 1.067 57 G CA -0.151 44.971 45.100 0.037 0.000 0.902 57 G HN 0.123 nan 8.290 nan 0.000 0.500 58 V N 0.488 120.424 119.914 0.035 0.000 2.583 58 V HA 0.238 4.357 4.120 -0.000 0.000 0.287 58 V C 1.144 177.264 176.094 0.043 0.000 1.051 58 V CA 0.279 62.600 62.300 0.036 0.000 1.010 58 V CB 1.456 33.300 31.823 0.036 0.000 0.988 58 V HN 0.409 nan 8.190 nan 0.000 0.478 59 D N 2.808 123.229 120.400 0.035 0.000 2.277 59 D HA 0.132 4.771 4.640 -0.000 0.000 0.209 59 D C 0.170 176.491 176.300 0.036 0.000 0.970 59 D CA 0.607 54.628 54.000 0.034 0.000 0.874 59 D CB 0.857 41.667 40.800 0.016 0.000 0.982 59 D HN 0.319 nan 8.370 nan 0.000 0.504 60 L N 0.694 121.935 121.223 0.031 0.000 2.431 60 L HA 0.456 4.795 4.340 -0.000 0.000 0.266 60 L C -1.651 175.249 176.870 0.050 0.000 0.978 60 L CA -0.649 54.214 54.840 0.037 0.000 0.822 60 L CB 2.438 44.502 42.059 0.008 0.000 1.310 60 L HN -0.225 nan 8.230 nan 0.000 0.409 61 I N 5.465 126.081 120.570 0.076 0.000 2.406 61 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 61 I C -0.614 175.578 176.117 0.125 0.000 0.999 61 I CA -0.500 60.856 61.300 0.093 0.000 1.124 61 I CB 1.831 39.892 38.000 0.102 0.000 1.289 61 I HN 0.480 nan 8.210 nan 0.000 0.441 62 I N 6.830 127.473 120.570 0.122 0.000 2.321 62 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 62 I C -0.496 175.786 176.117 0.275 0.000 0.998 62 I CA -0.548 60.856 61.300 0.174 0.000 1.227 62 I CB 1.738 39.742 38.000 0.008 0.000 1.368 62 I HN 0.261 nan 8.210 nan 0.000 0.466 63 V N 7.381 127.451 119.914 0.260 0.000 2.735 63 V HA 0.289 4.409 4.120 -0.000 0.000 0.310 63 V C 0.653 176.728 176.094 -0.032 0.000 1.061 63 V CA -0.472 61.929 62.300 0.169 0.000 0.913 63 V CB 2.234 34.124 31.823 0.112 0.000 1.005 63 V HN 0.817 nan 8.190 nan 0.000 0.428 64 K N 2.691 122.834 120.400 -0.428 0.000 2.076 64 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 64 K C 0.197 176.492 176.600 -0.509 0.000 1.051 64 K CA 0.665 56.501 56.287 -0.752 0.000 0.949 64 K CB 0.041 31.735 32.500 -1.343 0.000 0.726 64 K HN 0.735 nan 8.250 nan 0.000 0.443 65 H N -0.138 118.821 119.070 -0.185 0.000 2.488 65 H HA 0.277 4.833 4.556 -0.000 0.000 0.322 65 H C -0.752 174.494 175.328 -0.137 0.000 1.078 65 H CA -0.624 55.279 56.048 -0.241 0.000 1.260 65 H CB 1.546 31.211 29.762 -0.161 0.000 1.425 65 H HN 0.193 nan 8.280 nan 0.000 0.471 66 A N 5.656 128.451 122.820 -0.041 0.000 2.488 66 A HA 0.145 4.465 4.320 -0.000 0.000 0.249 66 A C -1.040 176.655 177.584 0.186 0.000 1.083 66 A CA -1.002 51.070 52.037 0.058 0.000 0.768 66 A CB 0.239 19.274 19.000 0.058 0.000 1.017 66 A HN 0.542 nan 8.150 nan 0.000 0.496 67 P HA -0.052 nan 4.420 nan 0.000 0.219 67 P C 0.212 177.782 177.300 0.451 0.000 1.150 67 P CA 1.108 64.407 63.100 0.332 0.000 0.814 67 P CB 0.022 31.903 31.700 0.302 0.000 0.787 68 I N 0.856 121.572 120.570 0.244 0.000 2.313 68 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 68 I C 0.980 177.136 176.117 0.065 0.000 1.091 68 I CA -0.804 60.546 61.300 0.083 0.000 1.216 68 I CB 0.166 38.105 38.000 -0.101 0.000 1.434 68 I HN -0.159 nan 8.210 nan 0.000 0.487 69 F N 4.340 124.328 119.950 0.063 0.000 2.746 69 F HA 0.391 4.918 4.527 -0.000 0.000 0.297 69 F C 0.755 176.577 175.800 0.036 0.000 1.113 69 F CA -0.659 57.362 58.000 0.034 0.000 1.367 69 F CB -0.003 39.012 39.000 0.026 0.000 1.111 69 F HN 0.264 nan 8.300 nan 0.000 0.590 70 R N -0.736 119.516 120.500 -0.412 0.000 2.752 70 R HA 0.601 4.941 4.340 -0.000 0.000 0.271 70 R C -3.283 172.884 176.300 -0.222 0.000 1.026 70 R CA -2.162 53.793 56.100 -0.242 0.000 0.901 70 R CB -0.299 29.847 30.300 -0.257 0.000 1.243 70 R HN -0.263 nan 8.270 nan 0.000 0.463 71 P HA 0.170 nan 4.420 nan 0.000 0.269 71 P C -0.681 176.553 177.300 -0.111 0.000 1.215 71 P CA -0.247 62.790 63.100 -0.106 0.000 0.780 71 P CB 0.464 32.126 31.700 -0.065 0.000 0.898 72 I N 2.916 123.430 120.570 -0.092 0.000 2.325 72 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 72 I C 1.522 177.620 176.117 -0.031 0.000 1.019 72 I CA -0.425 60.843 61.300 -0.053 0.000 1.302 72 I CB 0.961 38.932 38.000 -0.048 0.000 1.401 72 I HN 0.264 nan 8.210 nan 0.000 0.485 73 K N 3.958 124.348 120.400 -0.017 0.000 2.116 73 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 73 K C -0.036 176.564 176.600 -0.000 0.000 1.052 73 K CA 0.950 57.231 56.287 -0.011 0.000 0.952 73 K CB -0.149 32.347 32.500 -0.008 0.000 0.729 73 K HN 0.851 nan 8.250 nan 0.000 0.446 74 D N -2.355 118.053 120.400 0.013 0.000 2.665 74 D HA 0.197 4.837 4.640 -0.000 0.000 0.287 74 D C -0.431 175.893 176.300 0.040 0.000 1.266 74 D CA -0.695 53.317 54.000 0.019 0.000 0.830 74 D CB 0.538 41.347 40.800 0.016 0.000 1.356 74 D HN -0.170 nan 8.370 nan 0.000 0.437 75 L N 0.226 121.472 121.223 0.039 0.000 3.094 75 L HA 0.337 4.677 4.340 -0.000 0.000 0.254 75 L C -0.307 176.592 176.870 0.047 0.000 1.298 75 L CA -0.538 54.338 54.840 0.060 0.000 1.050 75 L CB -0.179 41.914 42.059 0.056 0.000 1.420 75 L HN 0.212 nan 8.230 nan 0.000 0.548 76 L N 0.795 122.040 121.223 0.035 0.000 2.559 76 L HA -0.013 4.327 4.340 -0.000 0.000 0.274 76 L C 1.647 178.532 176.870 0.025 0.000 1.205 76 L CA 0.015 54.870 54.840 0.025 0.000 0.907 76 L CB 0.669 42.739 42.059 0.017 0.000 1.153 76 L HN 0.348 nan 8.230 nan 0.000 0.490 77 A N 2.193 125.026 122.820 0.021 0.000 2.209 77 A HA -0.090 4.230 4.320 -0.000 0.000 0.212 77 A C 2.171 179.758 177.584 0.006 0.000 1.158 77 A CA 1.166 53.213 52.037 0.017 0.000 0.742 77 A CB -0.304 18.707 19.000 0.020 0.000 0.790 77 A HN 0.857 nan 8.150 nan 0.000 0.472 78 S N -0.393 115.310 115.700 0.005 0.000 2.527 78 S HA 0.077 4.547 4.470 -0.000 0.000 0.222 78 S C 0.813 175.409 174.600 -0.006 0.000 0.985 78 S CA -0.311 57.889 58.200 -0.000 0.000 0.921 78 S CB -0.136 63.065 63.200 0.002 0.000 0.772 78 S HN 0.540 nan 8.310 nan 0.000 0.529 79 R N 1.709 122.204 120.500 -0.008 0.000 2.221 79 R HA 0.315 4.655 4.340 -0.000 0.000 0.327 79 R C -2.181 174.094 176.300 -0.042 0.000 1.033 79 R CA -2.139 53.951 56.100 -0.017 0.000 0.887 79 R CB 0.541 30.835 30.300 -0.010 0.000 1.057 79 R HN 0.119 nan 8.270 nan 0.000 0.455 80 P HA -0.252 nan 4.420 nan 0.000 0.217 80 P C 1.156 178.384 177.300 -0.121 0.000 1.151 80 P CA 1.160 64.222 63.100 -0.064 0.000 0.849 80 P CB 0.347 32.019 31.700 -0.047 0.000 0.787 81 Q N -0.614 119.097 119.800 -0.147 0.000 2.167 81 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 81 Q C 1.775 177.413 176.000 -0.604 0.000 0.970 81 Q CA 1.589 57.208 55.803 -0.308 0.000 0.855 81 Q CB -1.023 27.602 28.738 -0.188 0.000 0.911 81 Q HN 0.163 nan 8.270 nan 0.000 0.438 82 N N -0.151 118.367 118.700 -0.304 0.000 2.216 82 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 82 N C 1.533 176.988 175.510 -0.091 0.000 1.017 82 N CA 1.013 53.971 53.050 -0.154 0.000 0.861 82 N CB -0.106 38.397 38.487 0.026 0.000 0.986 82 N HN 0.398 nan 8.380 nan 0.000 0.428 83 Q N 0.533 120.279 119.800 -0.090 0.000 2.112 83 Q HA -0.083 4.257 4.340 -0.000 0.000 0.206 83 Q C 2.058 178.033 176.000 -0.041 0.000 0.987 83 Q CA 1.142 56.920 55.803 -0.041 0.000 0.858 83 Q CB -0.156 28.559 28.738 -0.038 0.000 0.905 83 Q HN 0.393 nan 8.270 nan 0.000 0.420 84 I N -0.387 120.111 120.570 -0.121 0.000 2.127 84 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 84 I C 1.933 178.077 176.117 0.045 0.000 1.075 84 I CA 1.583 62.832 61.300 -0.085 0.000 1.334 84 I CB -0.416 37.490 38.000 -0.156 0.000 1.040 84 I HN 0.287 nan 8.210 nan 0.000 0.405 85 Y N 0.493 120.817 120.300 0.041 0.000 2.128 85 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 85 Y C 2.622 178.547 175.900 0.042 0.000 1.154 85 Y CA 0.907 59.029 58.100 0.038 0.000 1.149 85 Y CB -0.375 38.100 38.460 0.026 0.000 0.976 85 Y HN 0.100 nan 8.280 nan 0.000 0.505 86 I N 0.231 120.924 120.570 0.204 0.000 2.163 86 I HA -0.341 3.828 4.170 -0.000 0.000 0.243 86 I C 1.841 178.037 176.117 0.132 0.000 1.085 86 I CA 1.422 62.802 61.300 0.133 0.000 1.347 86 I CB -0.417 37.638 38.000 0.092 0.000 1.044 86 I HN 0.269 nan 8.210 nan 0.000 0.408 87 D N 0.785 121.259 120.400 0.124 0.000 2.117 87 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 87 D C 2.350 178.766 176.300 0.193 0.000 0.987 87 D CA 1.232 55.323 54.000 0.152 0.000 0.829 87 D CB -0.340 40.500 40.800 0.067 0.000 0.961 87 D HN 0.286 nan 8.370 nan 0.000 0.460 88 L N 0.505 121.819 121.223 0.151 0.000 2.012 88 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 88 L C 2.609 179.567 176.870 0.147 0.000 1.073 88 L CA 0.905 55.834 54.840 0.147 0.000 0.748 88 L CB -0.379 41.767 42.059 0.146 0.000 0.891 88 L HN 0.017 nan 8.230 nan 0.000 0.431 89 I N -0.374 120.273 120.570 0.128 0.000 2.179 89 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 89 I C 2.580 178.735 176.117 0.064 0.000 1.088 89 I CA 1.432 62.784 61.300 0.085 0.000 1.357 89 I CB -0.329 37.714 38.000 0.072 0.000 1.051 89 I HN 0.240 nan 8.210 nan 0.000 0.409 90 K N -0.155 120.291 120.400 0.077 0.000 2.147 90 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 90 K C 1.306 177.813 176.600 -0.155 0.000 1.049 90 K CA 1.373 57.649 56.287 -0.018 0.000 0.936 90 K CB -0.181 32.319 32.500 0.001 0.000 0.722 90 K HN 0.433 nan 8.250 nan 0.000 0.446 91 H N 0.431 119.519 119.070 0.030 0.000 2.520 91 H HA 0.093 4.648 4.556 -0.000 0.000 0.284 91 H C -0.739 174.604 175.328 0.026 0.000 1.037 91 H CA -0.217 55.847 56.048 0.027 0.000 1.168 91 H CB 0.173 29.953 29.762 0.029 0.000 1.497 91 H HN 0.109 nan 8.280 nan 0.000 0.547 92 D N 1.012 121.461 120.400 0.081 0.000 2.704 92 D HA -0.206 4.433 4.640 -0.000 0.000 0.232 92 D C -0.450 175.897 176.300 0.079 0.000 1.183 92 D CA 0.719 54.756 54.000 0.062 0.000 0.647 92 D CB -1.157 39.663 40.800 0.033 0.000 1.013 92 D HN 0.512 nan 8.370 nan 0.000 0.415 93 I N 0.448 121.078 120.570 0.099 0.000 2.304 93 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 93 I C 0.986 177.150 176.117 0.079 0.000 1.018 93 I CA -0.530 60.822 61.300 0.087 0.000 1.260 93 I CB 1.373 39.428 38.000 0.093 0.000 1.390 93 I HN 0.072 nan 8.210 nan 0.000 0.475 94 A N 6.642 129.502 122.820 0.068 0.000 2.340 94 A HA 0.709 5.029 4.320 -0.000 0.000 0.268 94 A C -0.337 177.302 177.584 0.092 0.000 1.100 94 A CA -0.337 51.743 52.037 0.071 0.000 0.803 94 A CB 0.798 19.834 19.000 0.061 0.000 1.043 94 A HN 0.487 nan 8.150 nan 0.000 0.488 95 V N 2.096 122.073 119.914 0.105 0.000 2.531 95 V HA 0.387 4.506 4.120 -0.000 0.000 0.301 95 V C -1.143 175.045 176.094 0.158 0.000 1.034 95 V CA -0.347 62.028 62.300 0.125 0.000 0.865 95 V CB 1.315 33.203 31.823 0.108 0.000 0.995 95 V HN 0.831 nan 8.190 nan 0.000 0.424 96 Y N 4.276 124.596 120.300 0.033 0.000 2.376 96 Y HA 0.750 5.300 4.550 -0.000 0.000 0.340 96 Y C -0.662 175.258 175.900 0.035 0.000 0.965 96 Y CA -0.725 57.391 58.100 0.026 0.000 1.078 96 Y CB 2.025 40.487 38.460 0.002 0.000 1.193 96 Y HN 0.412 nan 8.280 nan 0.000 0.452 97 V N 4.892 124.530 119.914 -0.461 0.000 2.398 97 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 97 V C -0.472 175.503 176.094 -0.199 0.000 1.026 97 V CA -0.586 61.583 62.300 -0.219 0.000 0.868 97 V CB 1.399 33.135 31.823 -0.145 0.000 0.982 97 V HN 0.758 nan 8.190 nan 0.000 0.443 98 S N 3.311 119.050 115.700 0.066 0.000 2.539 98 S HA 0.404 4.874 4.470 -0.000 0.000 0.235 98 S C 0.000 174.676 174.600 0.126 0.000 1.326 98 S CA -0.532 57.806 58.200 0.229 0.000 1.183 98 S CB 0.148 63.682 63.200 0.556 0.000 1.073 98 S HN 0.942 nan 8.310 nan 0.000 0.480 99 H N 2.761 121.812 119.070 -0.031 0.000 2.415 99 H HA 0.087 4.643 4.556 -0.000 0.000 0.320 99 H C 1.992 177.286 175.328 -0.057 0.000 1.253 99 H CA 1.166 57.145 56.048 -0.114 0.000 1.883 99 H CB 0.072 29.792 29.762 -0.070 0.000 1.527 99 H HN 0.636 nan 8.280 nan 0.000 0.633 100 T N -0.049 114.341 114.554 -0.273 0.000 3.055 100 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 100 T C 1.514 176.155 174.700 -0.097 0.000 1.111 100 T CA 0.847 62.786 62.100 -0.268 0.000 1.118 100 T CB -0.378 68.369 68.868 -0.201 0.000 0.909 100 T HN 0.471 nan 8.240 nan 0.000 0.501 101 N N 1.848 120.545 118.700 -0.006 0.000 2.289 101 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 101 N C 1.623 177.131 175.510 -0.004 0.000 1.016 101 N CA 0.817 53.893 53.050 0.042 0.000 0.872 101 N CB -0.725 37.822 38.487 0.100 0.000 0.973 101 N HN 0.447 nan 8.380 nan 0.000 0.433 102 I N 1.258 121.842 120.570 0.022 0.000 2.617 102 I HA -0.097 4.073 4.170 -0.000 0.000 0.256 102 I C 0.630 176.665 176.117 -0.135 0.000 1.167 102 I CA 1.001 62.306 61.300 0.009 0.000 1.469 102 I CB -0.380 37.798 38.000 0.296 0.000 1.098 102 I HN -0.086 nan 8.210 nan 0.000 0.436 103 D N 0.033 120.359 120.400 -0.123 0.000 2.312 103 D HA -0.032 4.608 4.640 -0.000 0.000 0.211 103 D C 2.178 178.388 176.300 -0.150 0.000 0.964 103 D CA 1.231 55.141 54.000 -0.149 0.000 0.877 103 D CB 0.217 40.949 40.800 -0.115 0.000 0.924 103 D HN 0.394 nan 8.370 nan 0.000 0.515 104 I N -0.322 120.169 120.570 -0.133 0.000 3.039 104 I HA -0.025 4.145 4.170 -0.000 0.000 0.270 104 I C 0.973 177.025 176.117 -0.108 0.000 1.150 104 I CA 0.038 61.253 61.300 -0.142 0.000 1.448 104 I CB 0.688 38.594 38.000 -0.156 0.000 1.197 104 I HN -0.219 nan 8.210 nan 0.000 0.450 105 V N 2.018 121.893 119.914 -0.065 0.000 3.032 105 V HA -0.115 4.005 4.120 -0.000 0.000 0.307 105 V C 0.398 176.435 176.094 -0.096 0.000 1.097 105 V CA 0.011 62.288 62.300 -0.039 0.000 1.191 105 V CB 0.773 32.430 31.823 -0.276 0.000 0.964 105 V HN 0.242 nan 8.190 nan 0.000 0.494 106 E N 4.236 124.423 120.200 -0.021 0.000 2.415 106 E HA 0.092 4.442 4.350 -0.000 0.000 0.263 106 E C 0.594 177.214 176.600 0.034 0.000 0.995 106 E CA 1.309 57.713 56.400 0.007 0.000 0.915 106 E CB -0.198 29.539 29.700 0.061 0.000 0.951 106 E HN 0.755 nan 8.360 nan 0.000 0.449 107 N N 1.302 120.014 118.700 0.021 0.000 2.776 107 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 107 N C 0.021 175.491 175.510 -0.066 0.000 1.112 107 N CA 0.389 53.496 53.050 0.094 0.000 0.733 107 N CB -0.977 37.687 38.487 0.295 0.000 1.097 107 N HN 0.525 nan 8.380 nan 0.000 0.558 108 G N -0.288 108.242 108.800 -0.449 0.000 2.606 108 G HA2 0.504 4.464 3.960 -0.000 0.000 0.262 108 G HA3 0.504 4.464 3.960 -0.000 0.000 0.262 108 G C 0.995 174.863 174.900 -1.720 0.000 1.394 108 G CA -0.332 44.226 45.100 -0.904 0.000 1.044 108 G HN 0.093 nan 8.290 nan 0.000 0.553 109 L N -0.080 120.327 121.223 -1.361 0.000 2.012 109 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 109 L C 2.332 178.644 176.870 -0.930 0.000 1.073 109 L CA 2.318 56.508 54.840 -1.084 0.000 0.748 109 L CB -0.915 40.867 42.059 -0.462 0.000 0.891 109 L HN 0.634 nan 8.230 nan 0.000 0.431 110 N N -0.665 117.708 118.700 -0.545 0.000 2.223 110 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 110 N C 1.340 176.788 175.510 -0.104 0.000 1.016 110 N CA 1.207 54.150 53.050 -0.179 0.000 0.863 110 N CB -0.130 38.359 38.487 0.002 0.000 0.983 110 N HN 0.468 nan 8.380 nan 0.000 0.429 111 D N 0.019 120.263 120.400 -0.261 0.000 2.144 111 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 111 D C 1.503 177.825 176.300 0.036 0.000 0.978 111 D CA 0.754 54.684 54.000 -0.117 0.000 0.833 111 D CB -0.143 40.571 40.800 -0.142 0.000 0.961 111 D HN 0.409 nan 8.370 nan 0.000 0.470 112 W N 1.060 122.340 121.300 -0.033 0.000 2.335 112 W HA -0.154 4.506 4.660 -0.000 0.000 0.311 112 W C 2.210 178.821 176.519 0.152 0.000 1.213 112 W CA 0.174 57.512 57.345 -0.012 0.000 1.274 112 W CB -1.576 27.818 29.460 -0.110 0.000 1.148 112 W HN -0.032 nan 8.180 nan 0.000 0.498 113 F N 0.292 120.459 119.950 0.361 0.000 2.065 113 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 113 F C 2.624 178.571 175.800 0.244 0.000 1.112 113 F CA 0.860 59.064 58.000 0.341 0.000 1.212 113 F CB -1.813 37.335 39.000 0.245 0.000 0.975 113 F HN -0.109 nan 8.300 nan 0.000 0.476 114 C N -0.436 119.086 119.300 0.369 0.000 2.413 114 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 114 C C 1.766 176.866 174.990 0.183 0.000 1.236 114 C CA 0.275 59.429 59.018 0.227 0.000 1.735 114 C CB -1.351 26.486 27.740 0.161 0.000 2.031 114 C HN 0.444 nan 8.230 nan 0.000 0.474 118 G N 1.864 110.699 108.800 0.059 0.000 2.198 118 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.257 118 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.257 118 G C 0.016 174.951 174.900 0.059 0.000 1.042 118 G CA 0.306 45.436 45.100 0.050 0.000 0.791 118 G HN 0.295 nan 8.290 nan 0.000 0.502 119 I N 0.671 121.289 120.570 0.080 0.000 2.371 119 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 119 I C 0.434 176.591 176.117 0.067 0.000 1.028 119 I CA -0.309 61.038 61.300 0.078 0.000 1.345 119 I CB 0.820 38.881 38.000 0.101 0.000 1.407 119 I HN 0.066 nan 8.210 nan 0.000 0.501 120 E N 4.664 124.894 120.200 0.050 0.000 2.339 120 E HA 0.312 4.662 4.350 -0.000 0.000 0.262 120 E C -0.509 176.107 176.600 0.027 0.000 0.934 120 E CA -0.864 55.559 56.400 0.039 0.000 0.802 120 E CB 1.399 31.119 29.700 0.032 0.000 1.275 120 E HN 0.509 nan 8.360 nan 0.000 0.427 121 E N 0.047 120.259 120.200 0.020 0.000 2.228 121 E HA -0.181 4.169 4.350 -0.000 0.000 0.213 121 E C -0.398 176.201 176.600 -0.001 0.000 1.282 121 E CA 0.602 57.006 56.400 0.008 0.000 0.707 121 E CB -1.887 27.814 29.700 0.002 0.000 1.150 121 E HN 0.573 nan 8.360 nan 0.000 0.362 122 T N -2.112 112.446 114.554 0.007 0.000 2.910 122 T HA 0.444 4.794 4.350 -0.000 0.000 0.293 122 T C 0.269 174.950 174.700 -0.032 0.000 1.015 122 T CA -0.099 62.001 62.100 0.000 0.000 1.094 122 T CB 2.196 71.082 68.868 0.030 0.000 0.968 122 T HN 0.174 nan 8.240 nan 0.000 0.521 123 T N 0.891 115.398 114.554 -0.077 0.000 2.864 123 T HA 0.591 4.941 4.350 -0.000 0.000 0.289 123 T C -0.998 173.612 174.700 -0.150 0.000 1.082 123 T CA -0.941 61.054 62.100 -0.175 0.000 1.009 123 T CB 0.694 69.366 68.868 -0.326 0.000 1.234 123 T HN 0.688 nan 8.240 nan 0.000 0.526 124 Y N 0.609 120.870 120.300 -0.065 0.000 2.295 124 Y HA 0.575 5.125 4.550 -0.001 0.000 0.331 124 Y C 1.079 176.917 175.900 -0.102 0.000 1.311 124 Y CA -1.009 57.036 58.100 -0.090 0.000 1.430 124 Y CB 0.026 38.410 38.460 -0.126 0.000 1.339 124 Y HN 0.469 nan 8.280 nan 0.000 0.552 125 L N -0.561 120.710 121.223 0.080 0.000 2.130 125 L HA 0.116 4.456 4.340 -0.000 0.000 0.200 125 L C 0.756 177.624 176.870 -0.002 0.000 1.075 125 L CA 0.852 55.676 54.840 -0.026 0.000 0.768 125 L CB 0.013 42.035 42.059 -0.061 0.000 0.933 125 L HN 0.721 nan 8.230 nan 0.000 0.451 126 Q N 0.572 120.342 119.800 -0.049 0.000 2.321 126 Q HA 0.182 4.522 4.340 -0.000 0.000 0.270 126 Q C -0.809 175.135 176.000 -0.094 0.000 1.032 126 Q CA -0.416 55.338 55.803 -0.081 0.000 0.784 126 Q CB 1.999 30.581 28.738 -0.260 0.000 1.264 126 Q HN 0.052 nan 8.270 nan 0.000 0.448 127 E N 1.189 121.383 120.200 -0.009 0.000 2.465 127 E HA -0.039 4.311 4.350 -0.000 0.000 0.260 127 E C 0.223 176.677 176.600 -0.243 0.000 0.980 127 E CA 0.824 57.101 56.400 -0.205 0.000 0.927 127 E CB 0.682 30.346 29.700 -0.061 0.000 0.934 127 E HN 0.769 nan 8.360 nan 0.000 0.459 128 T N 0.403 114.749 114.554 -0.347 0.000 2.975 128 T HA 0.412 4.762 4.350 -0.000 0.000 0.261 128 T C 0.467 175.010 174.700 -0.261 0.000 0.984 128 T CA 0.069 62.009 62.100 -0.266 0.000 0.911 128 T CB 0.879 69.580 68.868 -0.279 0.000 1.127 128 T HN 0.452 nan 8.240 nan 0.000 0.514 129 G N 1.326 109.932 108.800 -0.324 0.000 2.495 129 G HA2 0.556 4.516 3.960 -0.000 0.000 0.294 129 G HA3 0.556 4.516 3.960 -0.000 0.000 0.294 129 G C -3.359 171.370 174.900 -0.285 0.000 1.397 129 G CA -1.222 43.702 45.100 -0.294 0.000 0.790 129 G HN -0.116 nan 8.290 nan 0.000 0.486 130 P HA 0.192 nan 4.420 nan 0.000 0.256 130 P C -0.003 177.188 177.300 -0.182 0.000 1.189 130 P CA 0.768 63.775 63.100 -0.156 0.000 0.808 130 P CB 0.194 31.827 31.700 -0.110 0.000 0.793 131 E N 0.190 120.310 120.200 -0.133 0.000 3.070 131 E HA -0.250 4.100 4.350 -0.000 0.000 0.285 131 E C 0.266 176.745 176.600 -0.202 0.000 0.972 131 E CA 0.795 57.157 56.400 -0.063 0.000 0.915 131 E CB -0.984 28.706 29.700 -0.018 0.000 1.466 131 E HN 0.658 nan 8.360 nan 0.000 0.432 132 R N -0.933 119.246 120.500 -0.535 0.000 2.808 132 R HA 0.835 5.175 4.340 -0.000 0.000 0.272 132 R C 0.094 175.634 176.300 -1.268 0.000 0.995 132 R CA -0.389 55.234 56.100 -0.794 0.000 0.917 132 R CB 2.300 32.216 30.300 -0.641 0.000 1.217 132 R HN 0.039 nan 8.270 nan 0.000 0.471 133 G N 0.826 108.931 108.800 -1.158 0.000 2.495 133 G HA2 0.394 4.354 3.960 -0.000 0.000 0.294 133 G HA3 0.394 4.354 3.960 -0.000 0.000 0.294 133 G C -1.819 172.854 174.900 -0.378 0.000 1.397 133 G CA -1.008 43.618 45.100 -0.790 0.000 0.790 133 G HN 0.621 nan 8.290 nan 0.000 0.486 134 I N 0.569 120.931 120.570 -0.347 0.000 2.577 134 I HA 0.608 4.777 4.170 -0.000 0.000 0.300 134 I C 0.891 176.875 176.117 -0.221 0.000 0.990 134 I CA 1.111 62.223 61.300 -0.313 0.000 1.283 134 I CB 1.197 38.914 38.000 -0.471 0.000 1.411 134 I HN 1.829 nan 8.210 nan 0.000 0.515 135 G N 5.680 114.437 108.800 -0.072 0.000 2.860 135 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.553 135 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.553 135 G C -0.913 174.033 174.900 0.076 0.000 1.439 135 G CA -0.774 44.366 45.100 0.066 0.000 0.879 135 G HN 0.726 nan 8.290 nan 0.000 0.545 136 R N -1.045 119.527 120.500 0.120 0.000 2.808 136 R HA 0.801 5.141 4.340 -0.000 0.000 0.272 136 R C -0.564 175.788 176.300 0.086 0.000 0.995 136 R CA -0.864 55.289 56.100 0.089 0.000 0.917 136 R CB 1.988 32.346 30.300 0.098 0.000 1.217 136 R HN 1.084 nan 8.270 nan 0.000 0.471 137 I N -0.226 120.364 120.570 0.035 0.000 2.656 137 I HA 0.734 4.904 4.170 -0.000 0.000 0.292 137 I C -0.726 175.399 176.117 0.014 0.000 1.144 137 I CA -0.226 61.090 61.300 0.027 0.000 1.038 137 I CB 2.256 40.244 38.000 -0.019 0.000 1.244 137 I HN 0.726 nan 8.210 nan 0.000 0.420 138 G N 4.444 113.263 108.800 0.032 0.000 2.619 138 G HA2 0.377 4.337 3.960 -0.000 0.000 0.305 138 G HA3 0.377 4.337 3.960 -0.000 0.000 0.305 138 G C -2.029 172.890 174.900 0.032 0.000 1.330 138 G CA -0.927 44.188 45.100 0.024 0.000 0.789 138 G HN 0.625 nan 8.290 nan 0.000 0.487 139 N N -0.717 118.000 118.700 0.028 0.000 2.417 139 N HA 0.662 5.402 4.740 -0.000 0.000 0.300 139 N C -0.203 175.329 175.510 0.036 0.000 1.102 139 N CA -0.698 52.370 53.050 0.029 0.000 0.886 139 N CB 2.451 40.949 38.487 0.019 0.000 1.203 139 N HN 0.720 nan 8.380 nan 0.000 0.496 140 I N -2.247 118.346 120.570 0.039 0.000 2.910 140 I HA 0.463 4.633 4.170 -0.000 0.000 0.310 140 I C -0.363 175.774 176.117 0.032 0.000 1.043 140 I CA -1.201 60.123 61.300 0.039 0.000 1.053 140 I CB 1.269 39.298 38.000 0.047 0.000 1.242 140 I HN 0.159 nan 8.210 nan 0.000 0.452 141 Q N 2.885 122.702 119.800 0.029 0.000 2.247 141 Q HA 0.244 4.583 4.340 -0.000 0.000 0.288 141 Q C -2.255 173.764 176.000 0.031 0.000 1.079 141 Q CA -1.299 54.520 55.803 0.026 0.000 0.932 141 Q CB 0.003 28.754 28.738 0.022 0.000 1.133 141 Q HN 0.408 nan 8.270 nan 0.000 0.377 142 P HA -0.102 nan 4.420 nan 0.000 0.263 142 P C -0.565 176.760 177.300 0.043 0.000 1.175 142 P CA 0.590 63.712 63.100 0.037 0.000 0.761 142 P CB 0.369 32.088 31.700 0.032 0.000 0.794 143 Q N 0.131 119.965 119.800 0.055 0.000 2.575 143 Q HA 0.559 4.899 4.340 -0.000 0.000 0.290 143 Q C -0.938 175.117 176.000 0.092 0.000 0.963 143 Q CA -1.061 54.781 55.803 0.065 0.000 0.783 143 Q CB 0.912 29.683 28.738 0.055 0.000 1.467 143 Q HN 0.397 nan 8.270 nan 0.000 0.402 144 T N -1.628 112.994 114.554 0.113 0.000 2.788 144 T HA 0.201 4.551 4.350 -0.000 0.000 0.287 144 T C 0.603 175.433 174.700 0.216 0.000 1.007 144 T CA -0.438 61.757 62.100 0.158 0.000 1.005 144 T CB 0.312 69.278 68.868 0.163 0.000 1.012 144 T HN 0.528 nan 8.240 nan 0.000 0.530 145 F N 0.596 120.582 119.950 0.060 0.000 2.065 145 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 145 F C 2.154 177.995 175.800 0.069 0.000 1.112 145 F CA 1.289 59.312 58.000 0.038 0.000 1.212 145 F CB -0.675 38.324 39.000 -0.002 0.000 0.975 145 F HN 0.806 nan 8.300 nan 0.000 0.476 146 W N 1.845 123.032 121.300 -0.188 0.000 2.318 146 W HA -0.252 4.408 4.660 -0.000 0.000 0.313 146 W C 2.019 178.433 176.519 -0.175 0.000 1.221 146 W CA 2.348 59.538 57.345 -0.257 0.000 1.266 146 W CB -0.647 28.731 29.460 -0.136 0.000 1.150 146 W HN 0.222 nan 8.180 nan 0.000 0.496 147 E N 0.524 120.752 120.200 0.047 0.000 2.085 147 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 147 E C 2.098 178.625 176.600 -0.121 0.000 0.994 147 E CA 1.665 58.036 56.400 -0.047 0.000 0.801 147 E CB -0.743 28.998 29.700 0.068 0.000 0.743 147 E HN 0.179 nan 8.360 nan 0.000 0.453 148 L N 1.109 122.289 121.223 -0.072 0.000 2.042 148 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 148 L C 2.220 178.986 176.870 -0.173 0.000 1.076 148 L CA 2.076 56.875 54.840 -0.069 0.000 0.749 148 L CB -0.614 41.465 42.059 0.033 0.000 0.893 148 L HN 0.063 nan 8.230 nan 0.000 0.432 149 A N -1.265 121.353 122.820 -0.336 0.000 1.877 149 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 149 A C 2.145 179.491 177.584 -0.398 0.000 1.186 149 A CA 1.602 53.386 52.037 -0.420 0.000 0.620 149 A CB -0.607 18.016 19.000 -0.629 0.000 0.822 149 A HN 0.578 nan 8.150 nan 0.000 0.443 150 Q N -0.487 119.003 119.800 -0.518 0.000 2.096 150 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 150 Q C 2.192 178.048 176.000 -0.241 0.000 0.982 150 Q CA 2.018 57.563 55.803 -0.430 0.000 0.850 150 Q CB -0.589 27.869 28.738 -0.467 0.000 0.901 150 Q HN 0.907 nan 8.270 nan 0.000 0.422 151 Q N 0.267 119.954 119.800 -0.189 0.000 2.050 151 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 151 Q C 2.116 178.050 176.000 -0.110 0.000 0.980 151 Q CA 1.610 57.337 55.803 -0.126 0.000 0.840 151 Q CB 0.143 28.827 28.738 -0.089 0.000 0.898 151 Q HN 0.210 nan 8.270 nan 0.000 0.424 152 V N 1.591 121.463 119.914 -0.070 0.000 2.255 152 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 152 V C 2.484 178.629 176.094 0.085 0.000 1.051 152 V CA 2.325 64.662 62.300 0.062 0.000 1.018 152 V CB -0.763 31.102 31.823 0.070 0.000 0.641 152 V HN 0.434 nan 8.190 nan 0.000 0.445 153 K N -0.395 119.984 120.400 -0.036 0.000 2.074 153 K HA -0.288 4.031 4.320 -0.000 0.000 0.209 153 K C 2.332 178.916 176.600 -0.027 0.000 1.048 153 K CA 2.134 58.396 56.287 -0.041 0.000 0.926 153 K CB -0.191 32.232 32.500 -0.128 0.000 0.713 153 K HN 0.533 nan 8.250 nan 0.000 0.444 154 Q N 0.192 119.947 119.800 -0.075 0.000 2.020 154 Q HA -0.114 4.226 4.340 -0.000 0.000 0.198 154 Q C 2.073 178.007 176.000 -0.110 0.000 0.974 154 Q CA 1.554 57.308 55.803 -0.081 0.000 0.829 154 Q CB 0.070 28.751 28.738 -0.095 0.000 0.894 154 Q HN 0.225 nan 8.270 nan 0.000 0.433 155 V N 0.579 120.371 119.914 -0.204 0.000 2.469 155 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 155 V C 1.535 177.346 176.094 -0.471 0.000 1.064 155 V CA 1.636 63.702 62.300 -0.389 0.000 1.066 155 V CB -0.462 31.020 31.823 -0.568 0.000 0.667 155 V HN 0.315 nan 8.190 nan 0.000 0.461 156 F N -0.925 119.015 119.950 -0.017 0.000 2.695 156 F HA 0.292 4.818 4.527 -0.000 0.000 0.303 156 F C 0.845 176.653 175.800 0.013 0.000 1.091 156 F CA -0.585 57.415 58.000 -0.000 0.000 1.300 156 F CB -0.100 38.879 39.000 -0.035 0.000 1.071 156 F HN 0.117 nan 8.300 nan 0.000 0.578 157 D N 1.658 122.126 120.400 0.114 0.000 2.778 157 D HA -0.168 4.472 4.640 -0.000 0.000 0.246 157 D C -0.570 175.779 176.300 0.081 0.000 1.107 157 D CA 0.491 54.539 54.000 0.080 0.000 0.732 157 D CB -1.199 39.655 40.800 0.090 0.000 1.055 157 D HN 0.227 nan 8.370 nan 0.000 0.429 158 L N 0.923 122.177 121.223 0.050 0.000 2.296 158 L HA 0.275 4.615 4.340 -0.000 0.000 0.286 158 L C 1.240 178.100 176.870 -0.017 0.000 1.023 158 L CA -0.707 54.146 54.840 0.021 0.000 0.812 158 L CB 1.250 43.307 42.059 -0.003 0.000 1.223 158 L HN -0.099 nan 8.230 nan 0.000 0.421 159 D N -0.250 120.141 120.400 -0.016 0.000 2.325 159 D HA 0.018 4.658 4.640 -0.000 0.000 0.234 159 D C -0.258 175.985 176.300 -0.095 0.000 1.122 159 D CA -0.103 53.884 54.000 -0.022 0.000 0.850 159 D CB 0.165 40.983 40.800 0.030 0.000 0.921 159 D HN 0.351 nan 8.370 nan 0.000 0.513 160 S N -0.396 115.204 115.700 -0.167 0.000 2.428 160 S HA 0.373 4.843 4.470 -0.000 0.000 0.269 160 S C -1.380 173.069 174.600 -0.252 0.000 1.026 160 S CA -1.097 56.905 58.200 -0.330 0.000 1.019 160 S CB 0.410 63.114 63.200 -0.827 0.000 1.191 160 S HN 0.168 nan 8.310 nan 0.000 0.429 161 L N 2.614 123.719 121.223 -0.196 0.000 2.362 161 L HA 0.720 5.060 4.340 -0.000 0.000 0.275 161 L C -0.044 176.747 176.870 -0.131 0.000 0.998 161 L CA -0.401 54.342 54.840 -0.162 0.000 0.820 161 L CB 1.750 43.717 42.059 -0.154 0.000 1.270 161 L HN 0.850 nan 8.230 nan 0.000 0.415 165 H N 3.142 122.178 119.070 -0.056 0.000 3.003 165 H HA 0.640 5.196 4.556 -0.000 0.000 0.327 165 H C -0.747 174.506 175.328 -0.125 0.000 1.353 165 H CA -0.339 55.638 56.048 -0.117 0.000 1.142 165 H CB 1.223 31.048 29.762 0.105 0.000 1.864 165 H HN 0.223 nan 8.280 nan 0.000 0.529 166 Y N -0.014 120.237 120.300 -0.083 0.000 2.314 166 Y HA 0.141 4.691 4.550 -0.000 0.000 0.294 166 Y C 0.931 176.762 175.900 -0.116 0.000 1.139 166 Y CA -0.241 57.769 58.100 -0.149 0.000 1.162 166 Y CB 0.649 39.073 38.460 -0.060 0.000 1.121 166 Y HN 0.454 nan 8.280 nan 0.000 0.529 167 Q N 0.670 120.613 119.800 0.239 0.000 2.212 167 Q HA 0.039 4.379 4.340 -0.000 0.000 0.238 167 Q C 0.983 177.193 176.000 0.351 0.000 0.955 167 Q CA -0.208 55.730 55.803 0.226 0.000 0.906 167 Q CB 1.274 30.113 28.738 0.168 0.000 1.215 167 Q HN 0.352 nan 8.270 nan 0.000 0.478 168 E N 0.222 120.554 120.200 0.220 0.000 2.285 168 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 168 E C -0.146 176.528 176.600 0.123 0.000 0.997 168 E CA 1.479 57.994 56.400 0.192 0.000 0.845 168 E CB 0.167 29.927 29.700 0.100 0.000 0.782 168 E HN 0.612 nan 8.360 nan 0.000 0.491 169 D N 1.068 121.534 120.400 0.111 0.000 2.323 169 D HA -0.081 4.559 4.640 -0.000 0.000 0.209 169 D C 1.031 177.382 176.300 0.085 0.000 0.973 169 D CA 0.627 54.670 54.000 0.073 0.000 0.874 169 D CB 0.086 40.919 40.800 0.054 0.000 0.930 169 D HN 0.155 nan 8.370 nan 0.000 0.521 170 D N 0.650 121.127 120.400 0.128 0.000 2.149 170 D HA -0.110 4.529 4.640 -0.000 0.000 0.198 170 D C 2.110 178.509 176.300 0.165 0.000 0.990 170 D CA 0.580 54.636 54.000 0.093 0.000 0.839 170 D CB -0.213 40.662 40.800 0.126 0.000 0.948 170 D HN 0.271 nan 8.370 nan 0.000 0.460 171 L N 0.511 121.839 121.223 0.175 0.000 2.189 171 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 171 L C 1.910 178.894 176.870 0.190 0.000 1.097 171 L CA 1.053 56.017 54.840 0.207 0.000 0.764 171 L CB -0.376 41.723 42.059 0.067 0.000 0.900 171 L HN 0.020 nan 8.230 nan 0.000 0.436 172 Q N -0.233 119.633 119.800 0.110 0.000 2.282 172 Q HA 0.091 4.430 4.340 -0.000 0.000 0.206 172 Q C 0.500 176.552 176.000 0.085 0.000 0.878 172 Q CA 0.069 55.921 55.803 0.082 0.000 0.944 172 Q CB 0.111 28.866 28.738 0.028 0.000 1.100 172 Q HN 0.337 nan 8.270 nan 0.000 0.509 173 K N 3.919 124.373 120.400 0.090 0.000 2.436 173 K HA 0.042 4.361 4.320 -0.000 0.000 0.282 173 K C -2.210 174.434 176.600 0.074 0.000 1.044 173 K CA -1.200 55.118 56.287 0.051 0.000 1.028 173 K CB 0.526 33.022 32.500 -0.006 0.000 0.919 173 K HN -0.080 nan 8.250 nan 0.000 0.474 174 P HA 0.003 nan 4.420 nan 0.000 0.267 174 P C -0.743 176.589 177.300 0.052 0.000 1.205 174 P CA -0.017 63.118 63.100 0.058 0.000 0.765 174 P CB 0.557 32.281 31.700 0.040 0.000 0.828 175 I N 3.058 123.672 120.570 0.072 0.000 2.406 175 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 175 I C 1.242 177.393 176.117 0.057 0.000 0.999 175 I CA -0.471 60.870 61.300 0.068 0.000 1.124 175 I CB 1.117 39.186 38.000 0.115 0.000 1.289 175 I HN 0.435 nan 8.210 nan 0.000 0.441 176 S N 4.729 120.454 115.700 0.042 0.000 2.687 176 S HA 0.317 4.787 4.470 -0.000 0.000 0.247 176 S C 0.562 175.183 174.600 0.035 0.000 1.050 176 S CA -0.451 57.772 58.200 0.037 0.000 1.063 176 S CB 0.662 63.878 63.200 0.027 0.000 1.039 176 S HN 0.629 nan 8.310 nan 0.000 0.580 177 R N 1.059 121.581 120.500 0.036 0.000 2.502 177 R HA 0.681 5.021 4.340 -0.000 0.000 0.300 177 R C -2.102 174.229 176.300 0.052 0.000 0.984 177 R CA -0.318 55.803 56.100 0.035 0.000 0.882 177 R CB 1.866 32.177 30.300 0.017 0.000 1.180 177 R HN 0.158 nan 8.270 nan 0.000 0.444 178 V N 3.400 123.354 119.914 0.067 0.000 2.531 178 V HA 0.660 4.780 4.120 -0.000 0.000 0.301 178 V C -0.289 175.876 176.094 0.118 0.000 1.034 178 V CA -0.859 61.501 62.300 0.100 0.000 0.865 178 V CB 1.641 33.529 31.823 0.108 0.000 0.995 178 V HN 0.919 nan 8.190 nan 0.000 0.424 179 A N 5.479 128.400 122.820 0.169 0.000 2.306 179 A HA 0.928 5.248 4.320 -0.000 0.000 0.314 179 A C -0.775 177.046 177.584 0.395 0.000 1.164 179 A CA -0.483 51.693 52.037 0.232 0.000 0.822 179 A CB 0.930 20.002 19.000 0.121 0.000 1.130 179 A HN 0.900 nan 8.150 nan 0.000 0.496 180 I N 0.991 121.770 120.570 0.348 0.000 2.722 180 I HA 0.573 4.743 4.170 -0.000 0.000 0.295 180 I C -1.541 174.767 176.117 0.318 0.000 1.161 180 I CA -0.374 61.090 61.300 0.273 0.000 1.032 180 I CB 1.917 40.019 38.000 0.171 0.000 1.244 180 I HN 0.756 nan 8.210 nan 0.000 0.421 181 C N 6.089 125.520 119.300 0.217 0.000 2.705 181 C HA 0.735 5.195 4.460 -0.000 0.000 0.369 181 C C 0.404 175.472 174.990 0.130 0.000 1.069 181 C CA -0.242 58.928 59.018 0.254 0.000 1.260 181 C CB 0.244 28.239 27.740 0.425 0.000 1.764 181 C HN 0.994 nan 8.230 nan 0.000 0.469 182 G N 3.532 112.483 108.800 0.253 0.000 2.569 182 G HA2 0.525 4.485 3.960 -0.000 0.000 0.249 182 G HA3 0.525 4.485 3.960 -0.000 0.000 0.249 182 G C 0.821 175.754 174.900 0.056 0.000 1.216 182 G CA 0.867 46.105 45.100 0.231 0.000 0.845 182 G HN 2.218 nan 8.290 nan 0.000 0.568 183 G N 0.300 109.017 108.800 -0.137 0.000 2.528 183 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.262 183 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.262 183 G C 0.440 175.329 174.900 -0.018 0.000 1.200 183 G CA 0.281 45.186 45.100 -0.324 0.000 0.951 183 G HN 1.514 nan 8.290 nan 0.000 0.566 184 S N 1.450 117.272 115.700 0.203 0.000 3.170 184 S HA 0.531 5.001 4.470 -0.000 0.000 0.257 184 S C 0.914 175.525 174.600 0.017 0.000 1.284 184 S CA 0.547 58.849 58.200 0.170 0.000 0.973 184 S CB 0.866 64.178 63.200 0.187 0.000 1.330 184 S HN 1.591 nan 8.310 nan 0.000 0.493 185 G N 1.639 110.445 108.800 0.010 0.000 3.690 185 G HA2 0.066 4.026 3.960 -0.000 0.000 0.283 185 G HA3 0.066 4.026 3.960 -0.000 0.000 0.283 185 G C 1.095 176.016 174.900 0.035 0.000 1.057 185 G CA -0.437 44.699 45.100 0.059 0.000 0.821 185 G HN 0.675 nan 8.290 nan 0.000 0.526 186 Q N 0.560 120.310 119.800 -0.083 0.000 2.226 186 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 186 Q C 2.062 178.111 176.000 0.082 0.000 0.975 186 Q CA 1.865 57.680 55.803 0.020 0.000 0.866 186 Q CB -0.404 28.232 28.738 -0.171 0.000 0.915 186 Q HN 0.391 nan 8.270 nan 0.000 0.440 187 S N -0.587 114.990 115.700 -0.206 0.000 2.607 187 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 187 S C 0.690 175.149 174.600 -0.236 0.000 0.969 187 S CA -0.088 57.972 58.200 -0.233 0.000 0.927 187 S CB -0.255 62.736 63.200 -0.348 0.000 0.772 187 S HN 0.413 nan 8.310 nan 0.000 0.533 188 F N 1.404 121.425 119.950 0.119 0.000 2.660 188 F HA 0.291 4.818 4.527 0.000 0.000 0.302 188 F C 1.582 177.291 175.800 -0.151 0.000 1.103 188 F CA -1.856 56.143 58.000 -0.002 0.000 1.340 188 F CB -1.248 37.778 39.000 0.044 0.000 1.048 188 F HN 0.406 nan 8.300 nan 0.000 0.551 189 Y N 0.232 120.506 120.300 -0.044 0.000 2.293 189 Y HA -0.056 4.494 4.550 0.000 0.000 0.291 189 Y C 2.006 177.801 175.900 -0.176 0.000 1.137 189 Y CA 1.224 59.191 58.100 -0.222 0.000 1.202 189 Y CB -0.342 38.142 38.460 0.041 0.000 0.990 189 Y HN -0.219 nan 8.280 nan 0.000 0.537 190 K N 0.925 120.914 120.400 -0.684 0.000 2.097 190 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 190 K C 1.506 177.964 176.600 -0.237 0.000 1.050 190 K CA 1.362 57.337 56.287 -0.520 0.000 0.938 190 K CB -0.456 31.734 32.500 -0.517 0.000 0.718 190 K HN 0.545 nan 8.250 nan 0.000 0.442 191 D N 0.931 121.224 120.400 -0.178 0.000 2.104 191 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 191 D C 1.831 178.043 176.300 -0.147 0.000 0.994 191 D CA 1.367 55.295 54.000 -0.119 0.000 0.830 191 D CB 0.009 40.775 40.800 -0.057 0.000 0.959 191 D HN 0.140 nan 8.370 nan 0.000 0.452 192 A N 1.044 123.728 122.820 -0.227 0.000 1.877 192 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 192 A C 2.271 179.777 177.584 -0.129 0.000 1.186 192 A CA 0.988 52.879 52.037 -0.243 0.000 0.620 192 A CB -0.846 17.835 19.000 -0.532 0.000 0.822 192 A HN 0.218 nan 8.150 nan 0.000 0.443 193 L N -0.245 120.921 121.223 -0.095 0.000 2.012 193 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 193 L C 2.678 179.513 176.870 -0.057 0.000 1.073 193 L CA 2.226 57.041 54.840 -0.042 0.000 0.748 193 L CB -0.435 41.622 42.059 -0.003 0.000 0.891 193 L HN 0.347 nan 8.230 nan 0.000 0.431 194 A N -1.195 121.578 122.820 -0.079 0.000 2.067 194 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 194 A C 2.111 179.656 177.584 -0.064 0.000 1.158 194 A CA 1.489 53.485 52.037 -0.068 0.000 0.661 194 A CB -0.421 18.535 19.000 -0.074 0.000 0.801 194 A HN 0.513 nan 8.150 nan 0.000 0.452 195 K N -1.347 119.009 120.400 -0.074 0.000 2.417 195 K HA 0.271 4.591 4.320 -0.000 0.000 0.196 195 K C 0.853 177.420 176.600 -0.055 0.000 1.023 195 K CA 0.427 56.669 56.287 -0.074 0.000 1.122 195 K CB 0.139 32.581 32.500 -0.096 0.000 0.850 195 K HN 0.587 nan 8.250 nan 0.000 0.521 196 G N 1.271 110.045 108.800 -0.044 0.000 2.141 196 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.231 196 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.231 196 G C 0.202 175.091 174.900 -0.017 0.000 0.984 196 G CA -0.081 45.002 45.100 -0.028 0.000 0.660 196 G HN 0.422 nan 8.290 nan 0.000 0.525 197 A N 0.215 123.024 122.820 -0.018 0.000 2.546 197 A HA 0.457 4.777 4.320 -0.000 0.000 0.243 197 A C 1.316 178.905 177.584 0.008 0.000 1.063 197 A CA 1.053 53.094 52.037 0.006 0.000 0.757 197 A CB 0.276 19.283 19.000 0.011 0.000 0.991 197 A HN 0.269 nan 8.150 nan 0.000 0.503 198 D N 0.875 121.283 120.400 0.013 0.000 2.162 198 D HA 0.059 4.699 4.640 -0.000 0.000 0.203 198 D C 0.232 176.524 176.300 -0.013 0.000 0.967 198 D CA 1.427 55.423 54.000 -0.007 0.000 0.840 198 D CB 0.124 40.925 40.800 0.002 0.000 0.972 198 D HN 0.284 nan 8.370 nan 0.000 0.482 199 V N 0.173 120.117 119.914 0.049 0.000 2.760 199 V HA 0.265 4.385 4.120 -0.000 0.000 0.309 199 V C -1.133 175.079 176.094 0.197 0.000 1.077 199 V CA -1.071 61.288 62.300 0.097 0.000 0.910 199 V CB 2.700 34.613 31.823 0.151 0.000 1.008 199 V HN 0.039 nan 8.190 nan 0.000 0.424 200 Y N 4.501 124.822 120.300 0.035 0.000 2.341 200 Y HA 0.718 5.268 4.550 0.000 0.000 0.338 200 Y C -0.495 175.425 175.900 0.033 0.000 0.965 200 Y CA -1.003 57.123 58.100 0.044 0.000 1.108 200 Y CB 1.535 40.026 38.460 0.051 0.000 1.180 200 Y HN 0.570 nan 8.280 nan 0.000 0.458 201 I N 6.153 126.647 120.570 -0.127 0.000 2.330 201 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 201 I C -0.195 175.599 176.117 -0.538 0.000 1.001 201 I CA -0.251 60.886 61.300 -0.272 0.000 1.193 201 I CB 1.760 39.681 38.000 -0.131 0.000 1.345 201 I HN 0.581 nan 8.210 nan 0.000 0.461 202 T N 3.484 117.713 114.554 -0.541 0.000 2.840 202 T HA 0.588 4.937 4.350 -0.000 0.000 0.317 202 T C -0.457 174.085 174.700 -0.263 0.000 1.401 202 T CA -0.471 61.354 62.100 -0.458 0.000 1.028 202 T CB 1.705 70.179 68.868 -0.656 0.000 1.317 202 T HN 0.726 nan 8.240 nan 0.000 0.495 203 G N 0.490 109.206 108.800 -0.140 0.000 2.477 203 G HA2 0.513 4.473 3.960 -0.000 0.000 0.304 203 G HA3 0.513 4.473 3.960 -0.000 0.000 0.304 203 G C -0.138 174.792 174.900 0.050 0.000 1.175 203 G CA 0.451 45.555 45.100 0.007 0.000 0.907 203 G HN 1.103 nan 8.290 nan 0.000 0.509 204 D N -1.278 119.166 120.400 0.072 0.000 2.716 204 D HA -0.198 4.442 4.640 -0.000 0.000 0.239 204 D C -0.057 176.206 176.300 -0.062 0.000 1.125 204 D CA 0.358 54.379 54.000 0.034 0.000 0.681 204 D CB -1.580 39.234 40.800 0.025 0.000 1.070 204 D HN 0.379 nan 8.370 nan 0.000 0.432 205 I N 2.263 122.806 120.570 -0.045 0.000 2.308 205 I HA 0.101 4.271 4.170 -0.000 0.000 0.293 205 I C 0.494 176.663 176.117 0.087 0.000 1.078 205 I CA -0.835 60.416 61.300 -0.082 0.000 1.292 205 I CB 0.156 38.099 38.000 -0.095 0.000 1.423 205 I HN 0.005 nan 8.210 nan 0.000 0.493 206 Y N 6.018 126.330 120.300 0.019 0.000 2.712 206 Y HA -0.152 4.398 4.550 -0.000 0.000 0.333 206 Y C 1.290 177.254 175.900 0.106 0.000 1.225 206 Y CA -0.386 57.759 58.100 0.074 0.000 1.499 206 Y CB -0.351 38.161 38.460 0.087 0.000 1.288 206 Y HN 0.461 nan 8.280 nan 0.000 0.575 207 Y N 1.954 122.369 120.300 0.192 0.000 2.038 207 Y HA -0.436 4.114 4.550 -0.000 0.000 0.266 207 Y C 2.677 178.683 175.900 0.178 0.000 1.220 207 Y CA 2.737 60.916 58.100 0.132 0.000 1.107 207 Y CB -0.289 38.225 38.460 0.090 0.000 0.932 207 Y HN 0.790 nan 8.280 nan 0.000 0.500 208 H N -0.666 118.551 119.070 0.244 0.000 2.389 208 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 208 H C 2.042 177.401 175.328 0.051 0.000 1.081 208 H CA 2.069 58.203 56.048 0.144 0.000 1.345 208 H CB -0.470 29.406 29.762 0.191 0.000 1.393 208 H HN 0.402 nan 8.280 nan 0.000 0.520 209 T N 0.079 114.665 114.554 0.053 0.000 2.857 209 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 209 T C 2.259 176.824 174.700 -0.224 0.000 1.048 209 T CA 1.078 63.110 62.100 -0.113 0.000 1.139 209 T CB -0.550 68.275 68.868 -0.071 0.000 0.874 209 T HN 0.477 nan 8.240 nan 0.000 0.455 210 A N 1.699 124.423 122.820 -0.161 0.000 1.940 210 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 210 A C 2.297 179.728 177.584 -0.256 0.000 1.176 210 A CA 1.510 53.412 52.037 -0.225 0.000 0.631 210 A CB -0.630 18.258 19.000 -0.187 0.000 0.814 210 A HN 0.549 nan 8.150 nan 0.000 0.446 211 Q N -0.069 119.623 119.800 -0.179 0.000 2.079 211 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 211 Q C 0.225 176.194 176.000 -0.051 0.000 0.974 211 Q CA 0.788 56.552 55.803 -0.066 0.000 0.840 211 Q CB -0.229 28.554 28.738 0.075 0.000 0.898 211 Q HN 0.594 nan 8.270 nan 0.000 0.430 215 S N 0.484 116.195 115.700 0.019 0.000 2.400 215 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 215 S C 1.061 175.691 174.600 0.050 0.000 1.025 215 S CA 1.835 60.074 58.200 0.064 0.000 0.993 215 S CB -0.145 63.101 63.200 0.077 0.000 0.808 215 S HN 0.358 nan 8.310 nan 0.000 0.478 216 D N -0.036 120.394 120.400 0.050 0.000 2.355 216 D HA 0.190 4.829 4.640 -0.000 0.000 0.218 216 D C 1.432 177.752 176.300 0.035 0.000 1.004 216 D CA 0.754 54.796 54.000 0.069 0.000 0.880 216 D CB -0.052 40.841 40.800 0.156 0.000 0.911 216 D HN 0.478 nan 8.370 nan 0.000 0.528 217 G N 0.684 109.487 108.800 0.005 0.000 2.132 217 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.234 217 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.234 217 G C -0.075 174.798 174.900 -0.045 0.000 0.989 217 G CA 0.056 45.145 45.100 -0.018 0.000 0.676 217 G HN 0.302 nan 8.290 nan 0.000 0.522 218 L N 1.478 122.673 121.223 -0.047 0.000 2.265 218 L HA 0.755 5.095 4.340 -0.000 0.000 0.289 218 L C 0.524 177.321 176.870 -0.122 0.000 1.033 218 L CA -0.946 53.863 54.840 -0.052 0.000 0.814 218 L CB 0.826 42.898 42.059 0.022 0.000 1.203 218 L HN 0.163 nan 8.230 nan 0.000 0.423 219 L N 4.591 125.700 121.223 -0.189 0.000 2.466 219 L HA 0.778 5.117 4.340 -0.000 0.000 0.257 219 L C 0.301 177.116 176.870 -0.091 0.000 1.189 219 L CA -0.255 54.406 54.840 -0.298 0.000 0.813 219 L CB 0.845 42.413 42.059 -0.817 0.000 1.118 219 L HN 0.804 nan 8.230 nan 0.000 0.471 220 A N 1.807 124.645 122.820 0.030 0.000 2.587 220 A HA 0.857 5.177 4.320 -0.000 0.000 0.293 220 A C -1.409 176.282 177.584 0.177 0.000 1.087 220 A CA -0.518 51.575 52.037 0.093 0.000 0.692 220 A CB 1.545 20.537 19.000 -0.014 0.000 1.291 220 A HN 0.554 nan 8.150 nan 0.000 0.407 221 L N 1.269 122.525 121.223 0.054 0.000 2.409 221 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 221 L C -1.351 175.459 176.870 -0.099 0.000 0.980 221 L CA -0.675 54.160 54.840 -0.008 0.000 0.826 221 L CB 2.242 44.288 42.059 -0.022 0.000 1.268 221 L HN 0.727 nan 8.230 nan 0.000 0.407 222 D N 5.167 125.511 120.400 -0.093 0.000 2.454 222 D HA 0.289 4.929 4.640 -0.000 0.000 0.225 222 D C -1.888 174.341 176.300 -0.119 0.000 1.081 222 D CA -1.800 52.132 54.000 -0.114 0.000 0.864 222 D CB 1.813 42.569 40.800 -0.074 0.000 1.040 222 D HN 0.202 nan 8.370 nan 0.000 0.517 223 P HA 0.216 nan 4.420 nan 0.000 0.257 223 P C 0.562 177.801 177.300 -0.101 0.000 1.281 223 P CA 0.093 63.094 63.100 -0.165 0.000 0.826 223 P CB 0.270 31.787 31.700 -0.304 0.000 1.237 224 G N 0.488 109.261 108.800 -0.046 0.000 2.795 224 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.664 224 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.664 224 G C 0.241 175.221 174.900 0.133 0.000 1.381 224 G CA -0.367 44.773 45.100 0.067 0.000 0.853 224 G HN 0.315 nan 8.290 nan 0.000 0.545 225 H N -0.639 118.498 119.070 0.112 0.000 2.555 225 H HA 0.058 4.614 4.556 -0.000 0.000 0.269 225 H C 1.664 177.124 175.328 0.221 0.000 0.988 225 H CA 1.026 57.162 56.048 0.147 0.000 1.178 225 H CB 0.328 30.192 29.762 0.169 0.000 1.373 225 H HN 0.479 nan 8.280 nan 0.000 0.588 226 Y N 0.977 121.356 120.300 0.132 0.000 2.490 226 Y HA -0.033 4.517 4.550 -0.000 0.000 0.281 226 Y C 2.285 178.233 175.900 0.080 0.000 1.174 226 Y CA 0.004 58.170 58.100 0.110 0.000 1.295 226 Y CB 0.126 38.648 38.460 0.103 0.000 1.062 226 Y HN 0.234 nan 8.280 nan 0.000 0.522 227 I N -2.638 117.928 120.570 -0.007 0.000 2.700 227 I HA -0.187 3.982 4.170 -0.000 0.000 0.261 227 I C 1.409 177.605 176.117 0.132 0.000 1.219 227 I CA 1.366 62.605 61.300 -0.103 0.000 1.463 227 I CB -0.318 37.268 38.000 -0.691 0.000 1.092 227 I HN 0.113 nan 8.210 nan 0.000 0.452 228 E N 1.609 121.876 120.200 0.111 0.000 2.338 228 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 228 E C 2.372 179.039 176.600 0.112 0.000 1.007 228 E CA 1.389 57.902 56.400 0.188 0.000 0.849 228 E CB -0.126 29.634 29.700 0.101 0.000 0.774 228 E HN 0.692 nan 8.360 nan 0.000 0.506 229 V N -0.132 119.722 119.914 -0.100 0.000 2.688 229 V HA -0.270 3.850 4.120 -0.000 0.000 0.256 229 V C 2.067 178.218 176.094 0.095 0.000 1.084 229 V CA 0.994 63.236 62.300 -0.096 0.000 1.103 229 V CB -0.741 30.912 31.823 -0.282 0.000 0.688 229 V HN 0.212 nan 8.190 nan 0.000 0.480 230 I N 0.400 121.078 120.570 0.179 0.000 2.290 230 I HA -0.295 3.875 4.170 -0.000 0.000 0.253 230 I C 2.371 178.573 176.117 0.142 0.000 1.112 230 I CA 2.037 63.444 61.300 0.179 0.000 1.377 230 I CB -1.470 36.727 38.000 0.329 0.000 1.060 230 I HN 0.477 nan 8.210 nan 0.000 0.428 231 F N 1.664 121.688 119.950 0.123 0.000 2.087 231 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 231 F C 2.416 178.253 175.800 0.062 0.000 1.100 231 F CA 1.952 60.058 58.000 0.177 0.000 1.226 231 F CB -0.404 38.689 39.000 0.155 0.000 0.983 231 F HN -0.126 nan 8.300 nan 0.000 0.479 232 V N 1.620 121.606 119.914 0.121 0.000 2.220 232 V HA -0.354 3.765 4.120 -0.000 0.000 0.246 232 V C 2.427 178.438 176.094 -0.139 0.000 1.049 232 V CA 2.469 64.767 62.300 -0.003 0.000 1.003 232 V CB -1.222 30.655 31.823 0.090 0.000 0.634 232 V HN 0.572 nan 8.190 nan 0.000 0.444 233 E N 0.085 120.213 120.200 -0.121 0.000 2.077 233 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 233 E C 2.152 178.568 176.600 -0.306 0.000 0.989 233 E CA 1.171 57.466 56.400 -0.174 0.000 0.800 233 E CB -0.324 29.296 29.700 -0.134 0.000 0.746 233 E HN 0.404 nan 8.360 nan 0.000 0.452 234 K N 0.415 120.550 120.400 -0.442 0.000 2.057 234 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 234 K C 2.167 178.407 176.600 -0.600 0.000 1.050 234 K CA 0.820 56.665 56.287 -0.736 0.000 0.935 234 K CB -0.135 31.497 32.500 -1.446 0.000 0.715 234 K HN 0.252 nan 8.250 nan 0.000 0.439 235 I N 1.102 121.374 120.570 -0.497 0.000 2.286 235 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 235 I C 2.466 178.396 176.117 -0.313 0.000 1.104 235 I CA 0.908 61.977 61.300 -0.384 0.000 1.397 235 I CB -1.631 36.061 38.000 -0.513 0.000 1.072 235 I HN -0.014 nan 8.210 nan 0.000 0.417 236 A N 1.227 123.884 122.820 -0.273 0.000 1.892 236 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 236 A C 2.583 180.028 177.584 -0.231 0.000 1.188 236 A CA 2.476 54.399 52.037 -0.191 0.000 0.631 236 A CB -0.938 17.982 19.000 -0.134 0.000 0.822 236 A HN 0.416 nan 8.150 nan 0.000 0.447 237 A N -0.865 121.781 122.820 -0.290 0.000 1.902 237 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 237 A C 2.148 179.492 177.584 -0.400 0.000 1.181 237 A CA 1.770 53.623 52.037 -0.307 0.000 0.623 237 A CB -0.592 18.217 19.000 -0.317 0.000 0.818 237 A HN 0.674 nan 8.150 nan 0.000 0.443 238 L N -0.208 120.700 121.223 -0.526 0.000 2.027 238 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 238 L C 2.308 178.610 176.870 -0.946 0.000 1.074 238 L CA 1.645 55.997 54.840 -0.814 0.000 0.745 238 L CB -0.566 40.933 42.059 -0.933 0.000 0.898 238 L HN 0.403 nan 8.230 nan 0.000 0.433 239 L N -1.225 119.669 121.223 -0.549 0.000 2.042 239 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 239 L C 2.472 179.278 176.870 -0.108 0.000 1.076 239 L CA 1.461 56.197 54.840 -0.172 0.000 0.749 239 L CB -0.686 41.422 42.059 0.082 0.000 0.893 239 L HN 0.231 nan 8.230 nan 0.000 0.432 240 S N -0.965 114.636 115.700 -0.164 0.000 2.402 240 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 240 S C 1.884 176.374 174.600 -0.184 0.000 1.021 240 S CA 0.991 59.118 58.200 -0.122 0.000 0.974 240 S CB -0.140 62.988 63.200 -0.119 0.000 0.800 240 S HN 0.337 nan 8.310 nan 0.000 0.484 241 Q N 0.199 119.826 119.800 -0.288 0.000 2.167 241 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 241 Q C 1.501 177.375 176.000 -0.210 0.000 0.970 241 Q CA 1.441 57.082 55.803 -0.269 0.000 0.855 241 Q CB -0.312 28.220 28.738 -0.343 0.000 0.911 241 Q HN 0.585 nan 8.270 nan 0.000 0.438 242 W N 0.891 121.939 121.300 -0.421 0.000 2.407 242 W HA 0.020 4.680 4.660 -0.000 0.000 0.305 242 W C 2.055 177.908 176.519 -1.110 0.000 1.196 242 W CA 0.984 57.872 57.345 -0.761 0.000 1.311 242 W CB -1.048 27.866 29.460 -0.911 0.000 1.135 242 W HN 0.259 nan 8.180 nan 0.000 0.514 243 K N 0.746 120.797 120.400 -0.582 0.000 2.015 243 K HA -0.250 4.070 4.320 -0.000 0.000 0.216 243 K C 1.773 178.238 176.600 -0.225 0.000 1.052 243 K CA 2.296 58.413 56.287 -0.285 0.000 0.937 243 K CB -0.216 32.330 32.500 0.077 0.000 0.719 243 K HN -0.079 nan 8.250 nan 0.000 0.446 244 E N 1.068 121.173 120.200 -0.159 0.000 2.031 244 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 244 E C 1.924 178.452 176.600 -0.121 0.000 0.994 244 E CA 1.438 57.774 56.400 -0.107 0.000 0.800 244 E CB -0.499 29.146 29.700 -0.091 0.000 0.752 244 E HN 0.466 nan 8.360 nan 0.000 0.447 245 D N 0.831 121.142 120.400 -0.148 0.000 2.123 245 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 245 D C 1.405 177.618 176.300 -0.146 0.000 0.992 245 D CA 1.204 55.131 54.000 -0.122 0.000 0.833 245 D CB -0.107 40.641 40.800 -0.086 0.000 0.954 245 D HN 0.187 nan 8.370 nan 0.000 0.455 246 K N -0.629 119.608 120.400 -0.271 0.000 2.358 246 K HA 0.271 4.591 4.320 -0.000 0.000 0.197 246 K C 0.857 177.423 176.600 -0.056 0.000 1.025 246 K CA 0.312 56.467 56.287 -0.219 0.000 1.104 246 K CB 1.042 33.309 32.500 -0.387 0.000 0.855 246 K HN 0.085 nan 8.250 nan 0.000 0.531 247 G N 1.743 110.508 108.800 -0.057 0.000 2.249 247 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.273 247 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.273 247 G C -0.441 174.580 174.900 0.202 0.000 1.036 247 G CA -0.294 44.840 45.100 0.057 0.000 0.824 247 G HN 0.178 nan 8.290 nan 0.000 0.504 248 W N 0.774 122.088 121.300 0.023 0.000 2.181 248 W HA 0.482 5.141 4.660 -0.000 0.000 0.335 248 W C 1.217 177.746 176.519 0.017 0.000 1.310 248 W CA -0.421 56.937 57.345 0.022 0.000 1.226 248 W CB 0.421 29.904 29.460 0.039 0.000 1.155 248 W HN 0.569 nan 8.180 nan 0.000 0.565 249 S N 3.094 118.921 115.700 0.213 0.000 3.334 249 S HA 0.565 5.035 4.470 -0.000 0.000 0.188 249 S C -0.471 174.181 174.600 0.087 0.000 1.404 249 S CA -0.647 57.622 58.200 0.116 0.000 1.040 249 S CB -1.065 62.173 63.200 0.063 0.000 1.352 249 S HN 0.334 nan 8.310 nan 0.000 0.501 250 I N -2.761 117.890 120.570 0.135 0.000 2.994 250 I HA 0.663 4.833 4.170 -0.000 0.000 0.306 250 I C -1.473 174.706 176.117 0.103 0.000 1.195 250 I CA -1.115 60.241 61.300 0.094 0.000 1.001 250 I CB 1.694 39.738 38.000 0.073 0.000 1.244 250 I HN -0.112 nan 8.210 nan 0.000 0.437 251 D N 3.570 124.011 120.400 0.068 0.000 2.210 251 D HA 0.599 5.239 4.640 -0.000 0.000 0.249 251 D C -0.779 175.559 176.300 0.062 0.000 1.078 251 D CA 0.237 54.272 54.000 0.058 0.000 0.875 251 D CB 2.467 43.290 40.800 0.038 0.000 1.175 251 D HN 0.411 nan 8.370 nan 0.000 0.440 252 I N 2.480 123.083 120.570 0.055 0.000 2.410 252 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 252 I C -0.694 175.433 176.117 0.017 0.000 1.009 252 I CA -0.568 60.759 61.300 0.045 0.000 1.111 252 I CB 1.116 39.148 38.000 0.054 0.000 1.262 252 I HN 0.106 nan 8.210 nan 0.000 0.443 253 L N 6.555 127.786 121.223 0.015 0.000 2.385 253 L HA 0.807 5.146 4.340 -0.000 0.000 0.273 253 L C -2.730 174.143 176.870 0.005 0.000 0.990 253 L CA -1.941 52.903 54.840 0.008 0.000 0.821 253 L CB 1.482 43.550 42.059 0.016 0.000 1.279 253 L HN 0.227 nan 8.230 nan 0.000 0.412 254 P HA 0.106 nan 4.420 nan 0.000 0.280 254 P C -0.228 177.090 177.300 0.031 0.000 1.244 254 P CA -0.147 62.955 63.100 0.004 0.000 0.784 254 P CB 1.699 33.390 31.700 -0.016 0.000 0.913 255 S N 2.117 117.850 115.700 0.055 0.000 2.537 255 S HA 0.007 4.477 4.470 -0.000 0.000 0.286 255 S C 1.079 175.721 174.600 0.071 0.000 1.299 255 S CA -0.162 58.079 58.200 0.068 0.000 1.067 255 S CB -0.121 63.134 63.200 0.092 0.000 0.864 255 S HN 0.288 nan 8.310 nan 0.000 0.494 256 Q N 2.468 122.306 119.800 0.063 0.000 2.352 256 Q HA 0.274 4.614 4.340 -0.000 0.000 0.212 256 Q C 0.504 176.551 176.000 0.079 0.000 0.888 256 Q CA 0.156 55.999 55.803 0.066 0.000 0.934 256 Q CB 0.081 28.847 28.738 0.047 0.000 1.093 256 Q HN 0.737 nan 8.270 nan 0.000 0.523 257 A N 1.653 124.520 122.820 0.078 0.000 2.438 257 A HA 0.251 4.571 4.320 -0.000 0.000 0.280 257 A C 0.291 177.944 177.584 0.115 0.000 1.160 257 A CA 0.057 52.142 52.037 0.078 0.000 0.821 257 A CB 0.178 19.214 19.000 0.060 0.000 1.101 257 A HN 0.051 nan 8.150 nan 0.000 0.515 258 S N 1.494 117.266 115.700 0.119 0.000 2.549 258 S HA 0.336 4.806 4.470 -0.000 0.000 0.279 258 S C 1.345 176.007 174.600 0.105 0.000 1.321 258 S CA 0.350 58.644 58.200 0.158 0.000 1.054 258 S CB 0.282 63.555 63.200 0.122 0.000 0.899 258 S HN 1.048 nan 8.310 nan 0.000 0.497 259 T N 1.053 115.687 114.554 0.133 0.000 3.091 259 T HA 0.234 4.584 4.350 -0.000 0.000 0.277 259 T C 0.266 174.920 174.700 -0.077 0.000 0.996 259 T CA -0.546 61.589 62.100 0.058 0.000 0.897 259 T CB -0.312 68.629 68.868 0.122 0.000 1.109 259 T HN 0.465 nan 8.240 nan 0.000 0.534 260 N N 3.966 122.476 118.700 -0.317 0.000 2.434 260 N HA 0.157 4.897 4.740 -0.000 0.000 0.268 260 N C -1.481 173.809 175.510 -0.366 0.000 1.256 260 N CA -1.562 51.102 53.050 -0.643 0.000 0.914 260 N CB 1.444 39.233 38.487 -1.164 0.000 1.088 260 N HN 0.157 nan 8.380 nan 0.000 0.478 261 P HA 0.140 nan 4.420 nan 0.000 0.245 261 P C -0.649 176.465 177.300 -0.310 0.000 1.203 261 P CA 0.404 63.254 63.100 -0.416 0.000 0.792 261 P CB 0.243 31.537 31.700 -0.677 0.000 0.997 262 F N 0.638 120.464 119.950 -0.207 0.000 2.361 262 F HA 0.365 4.892 4.527 -0.000 0.000 0.364 262 F C 0.388 175.954 175.800 -0.390 0.000 1.117 262 F CA -1.062 56.821 58.000 -0.195 0.000 1.071 262 F CB 0.348 39.256 39.000 -0.153 0.000 1.188 262 F HN -0.125 nan 8.300 nan 0.000 0.464 263 H N 0.949 120.079 119.070 0.101 0.000 2.646 263 H HA 0.361 4.917 4.556 -0.000 0.000 0.328 263 H C -0.741 174.596 175.328 0.015 0.000 0.998 263 H CA -0.816 55.274 56.048 0.069 0.000 1.225 263 H CB 0.647 30.426 29.762 0.028 0.000 1.457 263 H HN 0.502 nan 8.280 nan 0.000 0.505 264 H N 2.607 121.735 119.070 0.097 0.000 2.732 264 H HA 0.264 4.820 4.556 -0.000 0.000 0.351 264 H C 0.368 175.730 175.328 0.055 0.000 1.090 264 H CA 0.447 56.528 56.048 0.054 0.000 1.431 264 H CB 0.191 29.964 29.762 0.018 0.000 1.447 264 H HN 0.555 nan 8.280 nan 0.000 0.582 265 I N 0.000 120.634 120.570 0.107 0.000 2.984 265 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 265 I CA 0.000 61.347 61.300 0.078 0.000 1.566 265 I CB 0.000 38.056 38.000 0.094 0.000 1.214 265 I HN 0.000 nan 8.210 nan 0.000 0.494