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 1nlz_1_F DATA FIRST_RESID 24 DATA SEQUENCE ALNPLRHATE ELFGDFLKXE NITEICYNGN KVVWVLKNNG EWQPFDVRDR DATA SEQUENCE KAFSLSRLXH FARCCASFKK KTIDNYENPI LSSNLANGER VQIVLSPVTV DATA SEQUENCE NDETISISIR IPSKTTYPHS FFEEQGFYNL LDNKEQAISA IKDGIAIGKN DATA SEQUENCE VIVCGGTGSG KTTYIKSIXE FIPKEERIIS IEDTEEIVFK HHKNYTQLFF DATA SEQUENCE GGNITSADCL KSCLRXRPDR IILGELRSSE AYDFYNVLCS GHKGTLTTLH DATA SEQUENCE AGSSEEAFIR LANXSSSNSA ARNIKFESLI EGFKDLIDXI VHINHHKQCD DATA SEQUENCE EFYIK 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.582 177.584 -0.004 0.000 1.274 24 A CA 0.000 52.059 52.037 0.036 0.000 0.836 24 A CB 0.000 19.044 19.000 0.074 0.000 0.831 25 L N 1.465 122.670 121.223 -0.030 0.000 1.973 25 L HA -0.020 4.321 4.340 0.001 0.000 0.208 25 L C 1.961 178.720 176.870 -0.185 0.000 1.073 25 L CA 2.680 57.424 54.840 -0.160 0.000 0.746 25 L CB -1.135 40.853 42.059 -0.119 0.000 0.891 25 L HN 0.488 nan 8.230 nan 0.000 0.433 26 N N -0.115 118.502 118.700 -0.138 0.000 2.106 26 N HA -0.233 4.508 4.740 0.001 0.000 0.200 26 N C -0.545 174.852 175.510 -0.189 0.000 1.014 26 N CA 2.548 55.481 53.050 -0.194 0.000 0.891 26 N CB -1.869 36.564 38.487 -0.090 0.000 1.069 26 N HN 0.304 nan 8.380 nan 0.000 0.490 27 P HA -0.150 nan 4.420 nan 0.000 0.218 27 P C 1.798 179.121 177.300 0.037 0.000 1.154 27 P CA 0.896 64.052 63.100 0.094 0.000 0.872 27 P CB -0.040 31.703 31.700 0.073 0.000 0.790 28 L N -0.478 120.692 121.223 -0.090 0.000 2.005 28 L HA -0.102 4.239 4.340 0.001 0.000 0.207 28 L C 2.360 179.191 176.870 -0.065 0.000 1.072 28 L CA 1.794 56.570 54.840 -0.107 0.000 0.744 28 L CB -0.895 40.999 42.059 -0.275 0.000 0.895 28 L HN -0.241 nan 8.230 nan 0.000 0.433 29 R N -1.221 119.167 120.500 -0.185 0.000 2.154 29 R HA -0.224 4.117 4.340 0.001 0.000 0.248 29 R C 2.227 178.454 176.300 -0.121 0.000 1.155 29 R CA 1.568 57.555 56.100 -0.189 0.000 0.979 29 R CB -0.668 29.453 30.300 -0.299 0.000 0.869 29 R HN 0.570 nan 8.270 nan 0.000 0.452 30 H N -0.186 118.898 119.070 0.024 0.000 2.284 30 H HA 0.068 4.625 4.556 0.001 0.000 0.304 30 H C 2.184 177.545 175.328 0.055 0.000 1.069 30 H CA 1.437 57.506 56.048 0.035 0.000 1.327 30 H CB -0.627 29.163 29.762 0.046 0.000 1.387 30 H HN 0.256 nan 8.280 nan 0.000 0.498 31 A N 0.659 123.630 122.820 0.252 0.000 1.917 31 A HA -0.215 4.106 4.320 0.001 0.000 0.219 31 A C 2.629 180.290 177.584 0.128 0.000 1.182 31 A CA 2.437 54.616 52.037 0.236 0.000 0.633 31 A CB -1.093 18.117 19.000 0.349 0.000 0.819 31 A HN 0.447 nan 8.150 nan 0.000 0.448 32 T N -0.677 114.000 114.554 0.205 0.000 2.622 32 T HA -0.189 4.162 4.350 0.001 0.000 0.266 32 T C 1.898 176.638 174.700 0.066 0.000 1.047 32 T CA 1.837 64.037 62.100 0.168 0.000 1.159 32 T CB -0.284 68.705 68.868 0.202 0.000 0.863 32 T HN 0.720 nan 8.240 nan 0.000 0.422 33 E N 0.766 120.997 120.200 0.052 0.000 2.153 33 E HA -0.168 4.183 4.350 0.001 0.000 0.194 33 E C 2.154 178.732 176.600 -0.036 0.000 0.988 33 E CA 1.261 57.675 56.400 0.022 0.000 0.811 33 E CB -0.076 29.643 29.700 0.032 0.000 0.746 33 E HN 0.643 nan 8.360 nan 0.000 0.466 34 E N -0.204 119.964 120.200 -0.054 0.000 2.058 34 E HA -0.235 4.116 4.350 0.001 0.000 0.194 34 E C 1.786 178.223 176.600 -0.272 0.000 0.997 34 E CA 1.496 57.822 56.400 -0.123 0.000 0.801 34 E CB -0.017 29.627 29.700 -0.094 0.000 0.746 34 E HN 0.310 nan 8.360 nan 0.000 0.450 35 L N -1.028 119.896 121.223 -0.498 0.000 2.130 35 L HA 0.044 4.384 4.340 0.001 0.000 0.200 35 L C 1.398 177.814 176.870 -0.756 0.000 1.075 35 L CA 0.765 54.987 54.840 -1.029 0.000 0.768 35 L CB -0.017 40.920 42.059 -1.871 0.000 0.933 35 L HN 0.103 nan 8.230 nan 0.000 0.451 36 F N -0.489 119.421 119.950 -0.066 0.000 2.750 36 F HA 0.348 4.876 4.527 0.001 0.000 0.297 36 F C 1.850 177.702 175.800 0.086 0.000 1.138 36 F CA -0.153 57.956 58.000 0.182 0.000 1.346 36 F CB -0.848 38.194 39.000 0.070 0.000 0.965 36 F HN -0.064 nan 8.300 nan 0.000 0.514 37 G N 0.718 109.554 108.800 0.060 0.000 2.511 37 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 37 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 37 G C 1.479 176.337 174.900 -0.070 0.000 1.218 37 G CA 1.241 46.338 45.100 -0.005 0.000 0.788 37 G HN 0.241 nan 8.290 nan 0.000 0.560 38 D N 0.743 121.001 120.400 -0.238 0.000 2.123 38 D HA -0.102 4.539 4.640 0.001 0.000 0.196 38 D C 2.318 178.390 176.300 -0.380 0.000 0.992 38 D CA 0.877 54.643 54.000 -0.390 0.000 0.833 38 D CB -0.507 39.909 40.800 -0.639 0.000 0.954 38 D HN 0.436 nan 8.370 nan 0.000 0.455 39 F N 0.955 120.859 119.950 -0.077 0.000 2.102 39 F HA -0.067 4.461 4.527 0.001 0.000 0.298 39 F C 2.540 178.331 175.800 -0.015 0.000 1.105 39 F CA 0.430 58.385 58.000 -0.077 0.000 1.239 39 F CB -0.569 38.445 39.000 0.023 0.000 0.991 39 F HN -0.138 nan 8.300 nan 0.000 0.474 40 L N -0.317 121.027 121.223 0.201 0.000 2.450 40 L HA -0.128 4.212 4.340 0.001 0.000 0.224 40 L C 0.958 177.856 176.870 0.047 0.000 1.149 40 L CA 0.931 55.840 54.840 0.115 0.000 0.816 40 L CB -0.530 41.595 42.059 0.110 0.000 0.932 40 L HN 0.086 nan 8.230 nan 0.000 0.449 44 N N 0.703 119.401 118.700 -0.004 0.000 2.714 44 N HA -0.197 4.544 4.740 0.001 0.000 0.253 44 N C -0.385 175.122 175.510 -0.005 0.000 1.024 44 N CA 1.583 54.629 53.050 -0.006 0.000 0.726 44 N CB -1.579 36.906 38.487 -0.003 0.000 0.908 44 N HN 0.461 nan 8.380 nan 0.000 0.542 45 I N -4.676 115.891 120.570 -0.005 0.000 2.910 45 I HA 0.639 4.810 4.170 0.001 0.000 0.310 45 I C 1.044 177.142 176.117 -0.032 0.000 1.043 45 I CA -0.674 60.619 61.300 -0.012 0.000 1.053 45 I CB 2.413 40.428 38.000 0.025 0.000 1.242 45 I HN -0.101 nan 8.210 nan 0.000 0.452 46 T N 0.301 114.817 114.554 -0.064 0.000 3.046 46 T HA 0.276 4.627 4.350 0.001 0.000 0.270 46 T C -0.327 174.336 174.700 -0.062 0.000 0.920 46 T CA 0.173 62.234 62.100 -0.064 0.000 0.874 46 T CB 0.041 68.858 68.868 -0.084 0.000 1.214 46 T HN 0.797 nan 8.240 nan 0.000 0.536 47 E N 0.422 120.577 120.200 -0.074 0.000 2.354 47 E HA 0.579 4.930 4.350 0.001 0.000 0.283 47 E C -1.891 174.745 176.600 0.060 0.000 0.938 47 E CA -0.501 55.888 56.400 -0.019 0.000 0.777 47 E CB 1.425 31.103 29.700 -0.036 0.000 1.222 47 E HN 0.362 nan 8.360 nan 0.000 0.423 48 I N 3.500 124.127 120.570 0.096 0.000 2.439 48 I HA 0.488 4.659 4.170 0.001 0.000 0.285 48 I C -0.883 175.329 176.117 0.159 0.000 1.021 48 I CA -0.788 60.587 61.300 0.125 0.000 1.091 48 I CB 1.542 39.555 38.000 0.023 0.000 1.242 48 I HN 0.463 nan 8.210 nan 0.000 0.439 49 C N 5.169 124.653 119.300 0.307 0.000 2.507 49 C HA 0.574 5.035 4.460 0.001 0.000 0.319 49 C C -0.786 174.441 174.990 0.395 0.000 1.208 49 C CA -0.684 58.507 59.018 0.289 0.000 1.619 49 C CB 1.707 29.582 27.740 0.225 0.000 2.230 49 C HN 0.627 nan 8.230 nan 0.000 0.492 50 Y N 2.708 123.143 120.300 0.225 0.000 2.361 50 Y HA 0.429 4.980 4.550 0.001 0.000 0.337 50 Y C 0.306 176.315 175.900 0.181 0.000 0.965 50 Y CA -0.546 57.715 58.100 0.269 0.000 1.091 50 Y CB 1.020 39.711 38.460 0.385 0.000 1.182 50 Y HN 0.682 nan 8.280 nan 0.000 0.450 51 N N 4.023 122.520 118.700 -0.337 0.000 2.380 51 N HA 0.173 4.914 4.740 0.001 0.000 0.255 51 N C 0.644 175.919 175.510 -0.391 0.000 1.158 51 N CA 0.578 53.460 53.050 -0.280 0.000 0.878 51 N CB 0.647 39.004 38.487 -0.218 0.000 1.138 51 N HN 0.998 nan 8.380 nan 0.000 0.509 52 G N 1.949 110.326 108.800 -0.705 0.000 2.366 52 G HA2 -0.316 3.644 3.960 0.001 0.000 0.299 52 G HA3 -0.316 3.644 3.960 0.001 0.000 0.299 52 G C 0.259 175.004 174.900 -0.259 0.000 1.020 52 G CA 0.395 45.297 45.100 -0.330 0.000 1.026 52 G HN 0.477 nan 8.290 nan 0.000 0.512 53 N N -0.231 118.210 118.700 -0.431 0.000 2.550 53 N HA 0.166 4.907 4.740 0.001 0.000 0.277 53 N C 1.097 176.582 175.510 -0.041 0.000 1.595 53 N CA -0.060 52.909 53.050 -0.135 0.000 0.888 53 N CB 0.020 38.444 38.487 -0.103 0.000 1.424 53 N HN 0.160 nan 8.380 nan 0.000 0.501 54 K N -1.084 119.382 120.400 0.110 0.000 3.193 54 K HA -0.133 4.188 4.320 0.001 0.000 0.294 54 K C -0.805 175.838 176.600 0.073 0.000 1.185 54 K CA 0.792 57.181 56.287 0.169 0.000 0.866 54 K CB -2.220 30.327 32.500 0.079 0.000 1.227 54 K HN 0.242 nan 8.250 nan 0.000 0.467 55 V N 0.701 120.655 119.914 0.067 0.000 2.588 55 V HA 0.434 4.554 4.120 0.001 0.000 0.304 55 V C 0.227 176.361 176.094 0.066 0.000 1.042 55 V CA -1.026 61.245 62.300 -0.049 0.000 0.877 55 V CB 2.492 34.246 31.823 -0.115 0.000 0.996 55 V HN -0.086 nan 8.190 nan 0.000 0.425 56 V N 3.509 123.387 119.914 -0.059 0.000 2.435 56 V HA 0.491 4.612 4.120 0.001 0.000 0.290 56 V C -1.070 175.033 176.094 0.015 0.000 1.030 56 V CA -0.523 61.780 62.300 0.006 0.000 0.881 56 V CB 1.690 33.169 31.823 -0.572 0.000 0.983 56 V HN 0.904 nan 8.190 nan 0.000 0.445 57 W N 3.418 124.802 121.300 0.140 0.000 2.475 57 W HA 0.697 5.358 4.660 0.001 0.000 0.317 57 W C -0.577 176.195 176.519 0.421 0.000 1.046 57 W CA -0.671 56.858 57.345 0.307 0.000 1.215 57 W CB 1.654 31.246 29.460 0.220 0.000 1.335 57 W HN 0.258 nan 8.180 nan 0.000 0.471 58 V N 5.074 125.383 119.914 0.658 0.000 2.459 58 V HA 0.373 4.494 4.120 0.001 0.000 0.295 58 V C -0.700 175.495 176.094 0.169 0.000 1.029 58 V CA -1.074 61.464 62.300 0.396 0.000 0.874 58 V CB 1.511 33.567 31.823 0.387 0.000 0.985 58 V HN 0.323 nan 8.190 nan 0.000 0.438 59 L N 6.495 127.577 121.223 -0.236 0.000 2.262 59 L HA 0.484 4.824 4.340 0.001 0.000 0.288 59 L C 0.154 176.842 176.870 -0.303 0.000 1.035 59 L CA 0.148 54.581 54.840 -0.679 0.000 0.820 59 L CB 0.570 41.880 42.059 -1.248 0.000 1.204 59 L HN 0.546 nan 8.230 nan 0.000 0.424 60 K N 3.647 123.931 120.400 -0.194 0.000 2.098 60 K HA 0.257 4.578 4.320 0.001 0.000 0.257 60 K C 0.828 177.360 176.600 -0.114 0.000 0.999 60 K CA -0.575 55.657 56.287 -0.091 0.000 0.924 60 K CB 0.829 33.316 32.500 -0.021 0.000 1.028 60 K HN 0.590 nan 8.250 nan 0.000 0.466 61 N N 1.835 120.496 118.700 -0.065 0.000 2.272 61 N HA -0.196 4.545 4.740 0.001 0.000 0.185 61 N C 1.009 176.490 175.510 -0.049 0.000 1.014 61 N CA 1.419 54.438 53.050 -0.053 0.000 0.870 61 N CB -0.238 38.242 38.487 -0.012 0.000 0.975 61 N HN 0.563 nan 8.380 nan 0.000 0.433 62 N N 0.512 119.191 118.700 -0.035 0.000 2.585 62 N HA -0.063 4.677 4.740 0.001 0.000 0.188 62 N C 1.207 176.694 175.510 -0.039 0.000 1.102 62 N CA 1.196 54.233 53.050 -0.023 0.000 0.920 62 N CB -0.483 38.003 38.487 -0.002 0.000 0.963 62 N HN 0.250 nan 8.380 nan 0.000 0.447 63 G N -1.274 107.478 108.800 -0.081 0.000 2.157 63 G HA2 -0.291 3.670 3.960 0.001 0.000 0.248 63 G HA3 -0.291 3.670 3.960 0.001 0.000 0.248 63 G C -0.482 174.352 174.900 -0.110 0.000 0.979 63 G CA 0.146 45.181 45.100 -0.108 0.000 0.650 63 G HN 0.515 nan 8.290 nan 0.000 0.529 64 E N -0.853 119.300 120.200 -0.078 0.000 2.231 64 E HA 0.462 4.813 4.350 0.001 0.000 0.277 64 E C -0.495 176.096 176.600 -0.015 0.000 0.999 64 E CA -0.951 55.453 56.400 0.007 0.000 0.827 64 E CB 0.859 30.593 29.700 0.057 0.000 1.101 64 E HN 0.306 nan 8.360 nan 0.000 0.393 65 W N 2.038 123.411 121.300 0.122 0.000 2.316 65 W HA 0.178 4.839 4.660 0.001 0.000 0.311 65 W C 0.278 176.923 176.519 0.209 0.000 1.217 65 W CA -0.136 57.331 57.345 0.203 0.000 1.199 65 W CB 0.835 30.447 29.460 0.253 0.000 1.202 65 W HN 0.315 nan 8.180 nan 0.000 0.528 66 Q N 6.199 126.268 119.800 0.449 0.000 2.341 66 Q HA 0.346 4.687 4.340 0.001 0.000 0.268 66 Q C -2.354 173.639 176.000 -0.013 0.000 1.013 66 Q CA -2.197 53.698 55.803 0.153 0.000 0.798 66 Q CB 2.069 30.892 28.738 0.141 0.000 1.253 66 Q HN 0.104 nan 8.270 nan 0.000 0.457 67 P HA 0.306 nan 4.420 nan 0.000 0.286 67 P C -1.223 175.506 177.300 -0.950 0.000 1.261 67 P CA -0.250 62.249 63.100 -1.002 0.000 0.821 67 P CB 0.798 31.609 31.700 -1.483 0.000 1.013 68 F N 0.265 119.958 119.950 -0.428 0.000 2.561 68 F HA 0.226 4.754 4.527 0.001 0.000 0.313 68 F C 0.486 176.168 175.800 -0.196 0.000 1.126 68 F CA -0.619 57.282 58.000 -0.165 0.000 0.918 68 F CB 1.824 40.900 39.000 0.127 0.000 1.199 68 F HN 0.206 nan 8.300 nan 0.000 0.444 69 D N 2.972 123.373 120.400 0.003 0.000 2.325 69 D HA 0.235 4.876 4.640 0.001 0.000 0.251 69 D C 0.294 176.586 176.300 -0.013 0.000 1.196 69 D CA 0.173 54.149 54.000 -0.040 0.000 0.866 69 D CB 1.652 42.422 40.800 -0.051 0.000 1.101 69 D HN 0.478 nan 8.370 nan 0.000 0.476 70 V N 2.323 122.181 119.914 -0.092 0.000 3.085 70 V HA 0.265 4.385 4.120 0.001 0.000 0.345 70 V C 1.886 177.923 176.094 -0.094 0.000 1.397 70 V CA -0.495 61.703 62.300 -0.169 0.000 1.165 70 V CB 0.147 31.603 31.823 -0.612 0.000 1.153 70 V HN 0.469 nan 8.190 nan 0.000 0.495 71 R N 1.183 121.662 120.500 -0.034 0.000 2.113 71 R HA -0.141 4.199 4.340 0.001 0.000 0.244 71 R C 0.508 176.822 176.300 0.023 0.000 1.142 71 R CA 2.184 58.289 56.100 0.008 0.000 0.953 71 R CB -0.025 30.278 30.300 0.005 0.000 0.860 71 R HN 0.608 nan 8.270 nan 0.000 0.438 72 D N 0.982 121.390 120.400 0.013 0.000 3.057 72 D HA 0.106 4.747 4.640 0.001 0.000 0.246 72 D C -0.509 175.810 176.300 0.031 0.000 1.238 72 D CA 0.365 54.377 54.000 0.020 0.000 0.949 72 D CB 0.109 40.915 40.800 0.010 0.000 1.086 72 D HN 0.137 nan 8.370 nan 0.000 0.487 73 R N 0.535 121.071 120.500 0.060 0.000 2.510 73 R HA 0.194 4.535 4.340 0.001 0.000 0.294 73 R C 0.838 177.212 176.300 0.123 0.000 1.056 73 R CA -0.518 55.644 56.100 0.103 0.000 0.918 73 R CB 1.944 32.353 30.300 0.182 0.000 1.187 73 R HN -0.103 nan 8.270 nan 0.000 0.437 74 K N 1.300 121.736 120.400 0.061 0.000 2.148 74 K HA -0.081 4.240 4.320 0.001 0.000 0.204 74 K C 1.842 178.438 176.600 -0.006 0.000 1.050 74 K CA 1.395 57.700 56.287 0.030 0.000 0.942 74 K CB 0.118 32.618 32.500 0.001 0.000 0.724 74 K HN 0.599 nan 8.250 nan 0.000 0.446 75 A N 1.063 123.857 122.820 -0.044 0.000 1.948 75 A HA -0.159 4.162 4.320 0.001 0.000 0.220 75 A C 1.136 178.463 177.584 -0.428 0.000 1.177 75 A CA 1.323 53.213 52.037 -0.244 0.000 0.636 75 A CB -0.561 18.237 19.000 -0.338 0.000 0.815 75 A HN 0.233 nan 8.150 nan 0.000 0.449 76 F N 1.175 121.020 119.950 -0.176 0.000 2.954 76 F HA 0.245 4.773 4.527 0.001 0.000 0.300 76 F C 0.967 176.734 175.800 -0.055 0.000 1.206 76 F CA 0.178 58.055 58.000 -0.204 0.000 1.345 76 F CB -0.041 38.797 39.000 -0.270 0.000 1.206 76 F HN 0.150 nan 8.300 nan 0.000 0.537 77 S N -1.079 114.648 115.700 0.044 0.000 2.501 77 S HA 0.459 4.930 4.470 0.001 0.000 0.301 77 S C 1.136 175.779 174.600 0.071 0.000 1.096 77 S CA -0.842 57.403 58.200 0.075 0.000 1.063 77 S CB 1.510 64.737 63.200 0.045 0.000 1.042 77 S HN 0.330 nan 8.310 nan 0.000 0.494 78 L N 1.801 123.082 121.223 0.095 0.000 2.113 78 L HA -0.293 4.048 4.340 0.001 0.000 0.221 78 L C 2.912 179.833 176.870 0.084 0.000 1.084 78 L CA 2.195 57.094 54.840 0.098 0.000 0.787 78 L CB -1.381 40.729 42.059 0.085 0.000 0.893 78 L HN 0.955 nan 8.230 nan 0.000 0.440 79 S N -0.614 115.125 115.700 0.064 0.000 2.345 79 S HA -0.103 4.368 4.470 0.001 0.000 0.219 79 S C 1.988 176.634 174.600 0.077 0.000 1.031 79 S CA 0.389 58.626 58.200 0.062 0.000 0.984 79 S CB -0.381 62.838 63.200 0.032 0.000 0.874 79 S HN 0.330 nan 8.310 nan 0.000 0.451 80 R N 1.328 121.850 120.500 0.035 0.000 2.083 80 R HA 0.101 4.442 4.340 0.001 0.000 0.237 80 R C 1.393 177.739 176.300 0.077 0.000 1.137 80 R CA 0.556 56.671 56.100 0.025 0.000 0.951 80 R CB -1.225 29.035 30.300 -0.066 0.000 0.851 80 R HN 0.423 nan 8.270 nan 0.000 0.434 84 F N 2.654 122.573 119.950 -0.052 0.000 2.120 84 F HA -0.017 4.511 4.527 0.001 0.000 0.300 84 F C 2.298 178.062 175.800 -0.059 0.000 1.095 84 F CA 2.533 60.481 58.000 -0.086 0.000 1.249 84 F CB -0.852 38.156 39.000 0.015 0.000 0.995 84 F HN 0.323 nan 8.300 nan 0.000 0.480 85 A N 0.768 123.528 122.820 -0.100 0.000 1.883 85 A HA -0.218 4.103 4.320 0.001 0.000 0.217 85 A C 2.356 179.822 177.584 -0.195 0.000 1.186 85 A CA 1.997 53.930 52.037 -0.173 0.000 0.624 85 A CB -0.742 18.266 19.000 0.013 0.000 0.822 85 A HN 0.504 nan 8.150 nan 0.000 0.444 86 R N -1.186 119.233 120.500 -0.135 0.000 2.073 86 R HA -0.086 4.255 4.340 0.001 0.000 0.229 86 R C 2.164 178.368 176.300 -0.159 0.000 1.120 86 R CA 1.353 57.388 56.100 -0.108 0.000 0.967 86 R CB -0.803 29.465 30.300 -0.053 0.000 0.862 86 R HN 0.581 nan 8.270 nan 0.000 0.436 87 C N -0.090 119.049 119.300 -0.268 0.000 2.410 87 C HA -0.150 4.311 4.460 0.001 0.000 0.281 87 C C 2.759 177.640 174.990 -0.181 0.000 1.318 87 C CA 0.259 59.131 59.018 -0.245 0.000 1.776 87 C CB -0.909 26.632 27.740 -0.331 0.000 1.942 87 C HN 0.631 nan 8.230 nan 0.000 0.508 88 C N 0.091 119.220 119.300 -0.284 0.000 2.505 88 C HA 0.125 4.585 4.460 0.001 0.000 0.279 88 C C 3.073 178.034 174.990 -0.047 0.000 1.316 88 C CA 0.910 59.814 59.018 -0.190 0.000 1.720 88 C CB -1.355 26.140 27.740 -0.409 0.000 2.050 88 C HN 0.693 nan 8.230 nan 0.000 0.493 89 A N -0.168 122.601 122.820 -0.084 0.000 1.855 89 A HA -0.173 4.148 4.320 0.001 0.000 0.215 89 A C 2.316 179.888 177.584 -0.019 0.000 1.191 89 A CA 2.144 54.152 52.037 -0.047 0.000 0.613 89 A CB -1.176 17.797 19.000 -0.044 0.000 0.829 89 A HN 0.469 nan 8.150 nan 0.000 0.442 90 S N -1.499 114.197 115.700 -0.008 0.000 2.419 90 S HA -0.168 4.303 4.470 0.001 0.000 0.235 90 S C 1.663 176.307 174.600 0.073 0.000 1.019 90 S CA 1.598 59.808 58.200 0.017 0.000 0.982 90 S CB -0.573 62.634 63.200 0.011 0.000 0.789 90 S HN 0.571 nan 8.310 nan 0.000 0.490 91 F N 1.885 121.785 119.950 -0.084 0.000 2.234 91 F HA 0.194 4.722 4.527 0.001 0.000 0.299 91 F C 1.399 177.166 175.800 -0.056 0.000 1.087 91 F CA 1.065 59.023 58.000 -0.071 0.000 1.340 91 F CB -0.050 38.896 39.000 -0.089 0.000 1.031 91 F HN 0.031 nan 8.300 nan 0.000 0.500 92 K N 1.261 121.501 120.400 -0.266 0.000 2.699 92 K HA 0.128 4.449 4.320 0.001 0.000 0.210 92 K C -0.093 176.400 176.600 -0.177 0.000 1.076 92 K CA -0.149 55.919 56.287 -0.365 0.000 1.109 92 K CB -0.154 32.158 32.500 -0.313 0.000 0.862 92 K HN 0.260 nan 8.250 nan 0.000 0.470 93 K N 1.088 121.419 120.400 -0.114 0.000 3.156 93 K HA -0.242 4.079 4.320 0.001 0.000 0.266 93 K C -0.276 176.293 176.600 -0.052 0.000 0.966 93 K CA 1.056 57.304 56.287 -0.065 0.000 0.719 93 K CB -0.841 31.619 32.500 -0.067 0.000 1.333 93 K HN 0.262 nan 8.250 nan 0.000 0.468 94 K N -0.507 119.865 120.400 -0.047 0.000 2.279 94 K HA 0.536 4.857 4.320 0.001 0.000 0.238 94 K C -0.134 176.454 176.600 -0.021 0.000 1.084 94 K CA -0.770 55.496 56.287 -0.035 0.000 0.885 94 K CB 2.032 34.507 32.500 -0.043 0.000 1.319 94 K HN 0.057 nan 8.250 nan 0.000 0.494 95 T N 0.087 114.634 114.554 -0.012 0.000 2.909 95 T HA 0.596 4.947 4.350 0.001 0.000 0.299 95 T C -1.695 173.010 174.700 0.008 0.000 1.073 95 T CA -0.737 61.363 62.100 0.000 0.000 0.999 95 T CB 0.901 69.775 68.868 0.010 0.000 1.098 95 T HN 0.537 nan 8.240 nan 0.000 0.477 96 I N 4.664 125.243 120.570 0.016 0.000 2.534 96 I HA 0.545 4.716 4.170 0.001 0.000 0.288 96 I C -1.427 174.722 176.117 0.053 0.000 1.077 96 I CA -0.511 60.804 61.300 0.025 0.000 1.051 96 I CB 1.339 39.343 38.000 0.005 0.000 1.234 96 I HN 0.872 nan 8.210 nan 0.000 0.425 97 D N 4.144 124.589 120.400 0.076 0.000 2.798 97 D HA 0.253 4.894 4.640 0.001 0.000 0.308 97 D C -1.001 175.336 176.300 0.062 0.000 1.187 97 D CA -0.686 53.387 54.000 0.122 0.000 1.033 97 D CB 0.973 41.918 40.800 0.243 0.000 1.445 97 D HN 0.464 nan 8.370 nan 0.000 0.550 98 N N -1.153 117.538 118.700 -0.016 0.000 2.453 98 N HA 0.249 4.990 4.740 0.001 0.000 0.270 98 N C -0.896 174.254 175.510 -0.600 0.000 1.195 98 N CA -0.098 52.784 53.050 -0.280 0.000 0.902 98 N CB 0.222 38.489 38.487 -0.366 0.000 1.186 98 N HN 0.298 nan 8.380 nan 0.000 0.510 99 Y N -0.290 120.019 120.300 0.014 0.000 2.387 99 Y HA 0.284 4.835 4.550 0.001 0.000 0.088 99 Y C 1.419 177.325 175.900 0.009 0.000 0.961 99 Y CA -0.751 57.355 58.100 0.011 0.000 1.783 99 Y CB 0.266 38.732 38.460 0.010 0.000 1.102 99 Y HN -0.157 nan 8.280 nan 0.000 0.209 100 E N 0.901 121.241 120.200 0.233 0.000 2.347 100 E HA -0.009 4.341 4.350 0.001 0.000 0.196 100 E C -0.469 176.177 176.600 0.078 0.000 1.008 100 E CA 0.822 57.290 56.400 0.114 0.000 0.852 100 E CB -0.186 29.562 29.700 0.081 0.000 0.783 100 E HN 0.417 nan 8.360 nan 0.000 0.505 101 N N 0.841 119.593 118.700 0.088 0.000 2.723 101 N HA 0.109 4.850 4.740 0.001 0.000 0.290 101 N C -2.173 173.362 175.510 0.042 0.000 1.882 101 N CA -0.838 52.245 53.050 0.054 0.000 0.851 101 N CB 1.553 40.068 38.487 0.047 0.000 1.234 101 N HN 0.052 nan 8.380 nan 0.000 0.491 102 P HA 0.087 nan 4.420 nan 0.000 0.227 102 P C 0.409 177.718 177.300 0.015 0.000 1.161 102 P CA 0.533 63.641 63.100 0.012 0.000 0.788 102 P CB 1.062 32.759 31.700 -0.006 0.000 0.822 103 I N 0.724 121.303 120.570 0.015 0.000 2.377 103 I HA 0.346 4.517 4.170 0.001 0.000 0.293 103 I C -0.226 175.897 176.117 0.009 0.000 0.987 103 I CA -1.048 60.260 61.300 0.013 0.000 1.185 103 I CB 1.827 39.833 38.000 0.010 0.000 1.341 103 I HN -0.198 nan 8.210 nan 0.000 0.455 104 L N 6.375 127.602 121.223 0.007 0.000 2.431 104 L HA 0.607 4.948 4.340 0.001 0.000 0.266 104 L C -0.655 176.210 176.870 -0.008 0.000 0.978 104 L CA -0.006 54.831 54.840 -0.005 0.000 0.822 104 L CB 2.242 44.293 42.059 -0.014 0.000 1.310 104 L HN 0.626 nan 8.230 nan 0.000 0.409 105 S N 2.609 118.299 115.700 -0.017 0.000 2.605 105 S HA 0.901 5.372 4.470 0.001 0.000 0.308 105 S C -0.578 174.003 174.600 -0.032 0.000 1.113 105 S CA -0.358 57.831 58.200 -0.020 0.000 1.049 105 S CB 1.546 64.735 63.200 -0.018 0.000 1.001 105 S HN 0.849 nan 8.310 nan 0.000 0.480 106 S N 2.452 118.133 115.700 -0.030 0.000 2.973 106 S HA 0.752 5.223 4.470 0.001 0.000 0.317 106 S C -1.763 172.838 174.600 0.003 0.000 1.196 106 S CA -0.763 57.419 58.200 -0.030 0.000 0.894 106 S CB 0.894 64.078 63.200 -0.027 0.000 1.292 106 S HN 0.845 nan 8.310 nan 0.000 0.614 107 N N -0.139 118.607 118.700 0.076 0.000 2.455 107 N HA 0.579 5.320 4.740 0.001 0.000 0.278 107 N C -1.330 174.312 175.510 0.220 0.000 1.291 107 N CA -0.742 52.384 53.050 0.127 0.000 0.780 107 N CB 0.854 39.420 38.487 0.131 0.000 1.520 107 N HN 0.476 nan 8.380 nan 0.000 0.486 108 L N 0.548 121.844 121.223 0.122 0.000 2.479 108 L HA 0.427 4.768 4.340 0.001 0.000 0.249 108 L C 1.622 178.472 176.870 -0.034 0.000 1.178 108 L CA -0.546 54.320 54.840 0.044 0.000 0.811 108 L CB 0.402 42.491 42.059 0.051 0.000 1.187 108 L HN 0.791 nan 8.230 nan 0.000 0.480 109 A N 0.656 123.341 122.820 -0.225 0.000 1.917 109 A HA -0.213 4.108 4.320 0.001 0.000 0.219 109 A C 1.646 179.187 177.584 -0.072 0.000 1.182 109 A CA 2.009 53.858 52.037 -0.313 0.000 0.633 109 A CB -0.595 18.236 19.000 -0.282 0.000 0.819 109 A HN 0.841 nan 8.150 nan 0.000 0.448 110 N N -1.178 117.505 118.700 -0.028 0.000 2.521 110 N HA 0.203 4.944 4.740 0.001 0.000 0.188 110 N C 1.199 176.728 175.510 0.032 0.000 1.146 110 N CA 1.252 54.306 53.050 0.006 0.000 0.893 110 N CB 0.449 38.937 38.487 -0.000 0.000 0.975 110 N HN 0.703 nan 8.380 nan 0.000 0.451 111 G N 0.347 109.186 108.800 0.064 0.000 2.349 111 G HA2 -0.268 3.693 3.960 0.001 0.000 0.213 111 G HA3 -0.268 3.693 3.960 0.001 0.000 0.213 111 G C -0.158 174.752 174.900 0.018 0.000 1.044 111 G CA -0.006 45.126 45.100 0.053 0.000 0.633 111 G HN 0.445 nan 8.290 nan 0.000 0.506 112 E N 2.372 122.575 120.200 0.005 0.000 2.653 112 E HA 0.038 4.389 4.350 0.001 0.000 0.264 112 E C 0.103 176.700 176.600 -0.006 0.000 0.949 112 E CA 0.324 56.715 56.400 -0.014 0.000 0.953 112 E CB 0.421 30.115 29.700 -0.009 0.000 0.925 112 E HN 0.650 nan 8.360 nan 0.000 0.475 113 R N 1.579 122.060 120.500 -0.031 0.000 2.340 113 R HA 0.350 4.691 4.340 0.001 0.000 0.300 113 R C -0.417 175.876 176.300 -0.012 0.000 1.069 113 R CA -0.529 55.554 56.100 -0.028 0.000 0.984 113 R CB 1.025 31.291 30.300 -0.056 0.000 1.003 113 R HN 0.342 nan 8.270 nan 0.000 0.459 114 V N 2.711 122.625 119.914 0.000 0.000 2.555 114 V HA 0.227 4.348 4.120 0.001 0.000 0.302 114 V C -0.460 175.640 176.094 0.009 0.000 1.038 114 V CA -0.914 61.393 62.300 0.012 0.000 0.887 114 V CB 1.745 33.587 31.823 0.033 0.000 0.991 114 V HN 0.580 nan 8.190 nan 0.000 0.434 115 Q N 3.770 123.586 119.800 0.026 0.000 2.341 115 Q HA 0.695 5.035 4.340 0.001 0.000 0.268 115 Q C -1.328 174.706 176.000 0.056 0.000 1.013 115 Q CA -0.102 55.718 55.803 0.028 0.000 0.798 115 Q CB 1.459 30.212 28.738 0.025 0.000 1.253 115 Q HN 0.739 nan 8.270 nan 0.000 0.457 116 I N 3.203 123.802 120.570 0.048 0.000 2.545 116 I HA 0.644 4.815 4.170 0.001 0.000 0.292 116 I C -0.809 175.342 176.117 0.056 0.000 1.040 116 I CA -1.266 60.080 61.300 0.076 0.000 1.068 116 I CB 2.196 40.238 38.000 0.071 0.000 1.251 116 I HN 0.231 nan 8.210 nan 0.000 0.424 117 V N 6.422 126.378 119.914 0.069 0.000 2.686 117 V HA 0.544 4.665 4.120 0.001 0.000 0.306 117 V C -0.237 175.889 176.094 0.053 0.000 1.065 117 V CA -0.472 61.856 62.300 0.046 0.000 0.894 117 V CB 2.224 34.065 31.823 0.030 0.000 1.004 117 V HN 0.514 nan 8.190 nan 0.000 0.424 118 L N 1.558 122.801 121.223 0.034 0.000 2.256 118 L HA 0.667 5.008 4.340 0.001 0.000 0.261 118 L C 0.524 177.393 176.870 -0.002 0.000 1.022 118 L CA -0.749 54.108 54.840 0.028 0.000 0.828 118 L CB 1.817 43.890 42.059 0.023 0.000 1.374 118 L HN 0.608 nan 8.230 nan 0.000 0.436 119 S N 0.921 116.613 115.700 -0.013 0.000 2.573 119 S HA 0.160 4.630 4.470 0.001 0.000 0.277 119 S C -1.694 172.861 174.600 -0.074 0.000 1.346 119 S CA -0.795 57.382 58.200 -0.038 0.000 1.034 119 S CB 0.520 63.695 63.200 -0.042 0.000 0.879 119 S HN 0.530 nan 8.310 nan 0.000 0.528 120 P HA 0.120 nan 4.420 nan 0.000 0.257 120 P C 1.017 178.297 177.300 -0.034 0.000 1.281 120 P CA 0.092 63.158 63.100 -0.056 0.000 0.826 120 P CB 0.038 31.700 31.700 -0.063 0.000 1.237 121 V N 0.242 120.140 119.914 -0.027 0.000 2.407 121 V HA -0.078 4.043 4.120 0.001 0.000 0.245 121 V C 1.746 177.830 176.094 -0.016 0.000 1.041 121 V CA 2.027 64.317 62.300 -0.017 0.000 1.040 121 V CB -1.532 30.285 31.823 -0.010 0.000 0.671 121 V HN 0.304 nan 8.190 nan 0.000 0.455 122 T N -2.299 112.247 114.554 -0.013 0.000 2.766 122 T HA 0.213 4.564 4.350 0.001 0.000 0.295 122 T C 1.186 175.875 174.700 -0.018 0.000 1.024 122 T CA 0.271 62.363 62.100 -0.012 0.000 1.018 122 T CB 1.567 70.435 68.868 0.001 0.000 1.002 122 T HN -0.066 nan 8.240 nan 0.000 0.532 123 V N 1.492 121.393 119.914 -0.022 0.000 2.324 123 V HA -0.106 4.015 4.120 0.001 0.000 0.250 123 V C 0.922 177.006 176.094 -0.018 0.000 1.060 123 V CA 2.705 64.991 62.300 -0.023 0.000 1.042 123 V CB -1.269 30.537 31.823 -0.028 0.000 0.650 123 V HN 1.199 nan 8.190 nan 0.000 0.450 124 N N -3.579 115.114 118.700 -0.012 0.000 3.344 124 N HA 0.233 4.974 4.740 0.001 0.000 0.296 124 N C 0.079 175.587 175.510 -0.004 0.000 1.571 124 N CA -0.048 52.996 53.050 -0.010 0.000 0.844 124 N CB 0.112 38.596 38.487 -0.006 0.000 1.718 124 N HN -0.189 nan 8.380 nan 0.000 0.589 125 D N -0.554 119.845 120.400 -0.003 0.000 2.158 125 D HA -0.126 4.515 4.640 0.001 0.000 0.197 125 D C 0.137 176.449 176.300 0.021 0.000 0.995 125 D CA 1.690 55.692 54.000 0.002 0.000 0.846 125 D CB -0.088 40.714 40.800 0.003 0.000 0.941 125 D HN 0.744 nan 8.370 nan 0.000 0.456 126 E N -0.763 119.455 120.200 0.029 0.000 2.437 126 E HA 0.172 4.523 4.350 0.001 0.000 0.195 126 E C -0.395 176.242 176.600 0.062 0.000 1.029 126 E CA -0.031 56.399 56.400 0.050 0.000 0.948 126 E CB 0.665 30.394 29.700 0.049 0.000 1.082 126 E HN -0.103 nan 8.360 nan 0.000 0.456 127 T N 1.357 115.939 114.554 0.047 0.000 2.770 127 T HA 0.505 4.856 4.350 0.001 0.000 0.283 127 T C -0.300 174.443 174.700 0.072 0.000 0.988 127 T CA -0.440 61.688 62.100 0.046 0.000 0.957 127 T CB 0.983 69.856 68.868 0.008 0.000 0.930 127 T HN 0.071 nan 8.240 nan 0.000 0.443 128 I N 2.213 122.859 120.570 0.126 0.000 2.436 128 I HA 0.432 4.603 4.170 0.001 0.000 0.289 128 I C 0.027 176.264 176.117 0.200 0.000 1.010 128 I CA -0.639 60.769 61.300 0.181 0.000 1.098 128 I CB 2.015 40.181 38.000 0.277 0.000 1.266 128 I HN 0.486 nan 8.210 nan 0.000 0.434 129 S N 7.101 122.894 115.700 0.155 0.000 2.472 129 S HA 0.780 5.251 4.470 0.001 0.000 0.303 129 S C -0.747 173.976 174.600 0.205 0.000 1.099 129 S CA -0.438 57.849 58.200 0.145 0.000 1.077 129 S CB 0.691 63.926 63.200 0.058 0.000 1.031 129 S HN 0.418 nan 8.310 nan 0.000 0.487 130 I N 2.946 123.672 120.570 0.261 0.000 2.607 130 I HA 0.391 4.562 4.170 0.001 0.000 0.290 130 I C -0.911 175.310 176.117 0.174 0.000 1.129 130 I CA -0.567 60.883 61.300 0.250 0.000 1.042 130 I CB 2.551 40.777 38.000 0.377 0.000 1.242 130 I HN 0.466 nan 8.210 nan 0.000 0.421 131 S N 6.397 122.156 115.700 0.097 0.000 2.614 131 S HA 0.675 5.146 4.470 0.001 0.000 0.288 131 S C -0.655 173.953 174.600 0.013 0.000 1.137 131 S CA -0.541 57.698 58.200 0.065 0.000 0.992 131 S CB 1.859 65.102 63.200 0.071 0.000 1.026 131 S HN 0.380 nan 8.310 nan 0.000 0.486 132 I N 2.386 122.942 120.570 -0.023 0.000 2.433 132 I HA 0.535 4.706 4.170 0.001 0.000 0.292 132 I C -0.159 175.949 176.117 -0.015 0.000 1.001 132 I CA -0.806 60.465 61.300 -0.047 0.000 1.119 132 I CB 1.774 39.695 38.000 -0.132 0.000 1.289 132 I HN 0.352 nan 8.210 nan 0.000 0.438 133 R N 5.383 125.872 120.500 -0.018 0.000 2.295 133 R HA 0.604 4.945 4.340 0.001 0.000 0.324 133 R C -1.297 174.986 176.300 -0.028 0.000 0.968 133 R CA -0.425 55.663 56.100 -0.020 0.000 0.837 133 R CB 0.804 31.088 30.300 -0.027 0.000 1.133 133 R HN 0.466 nan 8.270 nan 0.000 0.450 134 I N 7.168 127.723 120.570 -0.025 0.000 2.353 134 I HA 0.360 4.531 4.170 0.001 0.000 0.293 134 I C -1.754 174.347 176.117 -0.025 0.000 0.992 134 I CA -2.043 59.244 61.300 -0.022 0.000 1.268 134 I CB 1.438 39.431 38.000 -0.013 0.000 1.387 134 I HN 0.594 nan 8.210 nan 0.000 0.478 135 P HA 0.143 nan 4.420 nan 0.000 0.277 135 P C -0.221 177.075 177.300 -0.006 0.000 1.240 135 P CA -0.405 62.683 63.100 -0.020 0.000 0.798 135 P CB 1.206 32.892 31.700 -0.023 0.000 0.979 136 S N 0.630 116.332 115.700 0.002 0.000 2.617 136 S HA 0.157 4.628 4.470 0.001 0.000 0.255 136 S C 0.828 175.429 174.600 0.002 0.000 1.318 136 S CA 0.170 58.370 58.200 0.001 0.000 0.978 136 S CB -0.074 63.129 63.200 0.004 0.000 0.961 136 S HN 0.719 nan 8.310 nan 0.000 0.582 137 K N -0.876 119.517 120.400 -0.011 0.000 2.434 137 K HA 0.033 4.354 4.320 0.001 0.000 0.170 137 K C -0.598 175.973 176.600 -0.048 0.000 1.738 137 K CA -0.074 56.203 56.287 -0.017 0.000 1.027 137 K CB -0.864 31.630 32.500 -0.010 0.000 1.595 137 K HN 0.601 nan 8.250 nan 0.000 0.546 138 T N 0.039 114.558 114.554 -0.058 0.000 2.823 138 T HA 0.540 4.891 4.350 0.001 0.000 0.279 138 T C -0.500 174.144 174.700 -0.093 0.000 0.998 138 T CA -0.350 61.682 62.100 -0.112 0.000 0.994 138 T CB 2.008 70.780 68.868 -0.159 0.000 0.960 138 T HN 0.040 nan 8.240 nan 0.000 0.448 139 T N 3.247 117.719 114.554 -0.135 0.000 2.812 139 T HA 0.412 4.763 4.350 0.001 0.000 0.282 139 T C -1.078 173.550 174.700 -0.121 0.000 0.990 139 T CA -0.396 61.667 62.100 -0.062 0.000 0.960 139 T CB 0.388 69.219 68.868 -0.063 0.000 0.948 139 T HN 0.568 nan 8.240 nan 0.000 0.438 140 Y N 5.211 125.481 120.300 -0.050 0.000 2.359 140 Y HA 0.278 4.829 4.550 0.002 0.000 0.334 140 Y C -1.576 174.369 175.900 0.076 0.000 1.058 140 Y CA -1.997 56.055 58.100 -0.080 0.000 1.244 140 Y CB 0.567 38.939 38.460 -0.147 0.000 1.187 140 Y HN 0.407 nan 8.280 nan 0.000 0.510 141 P HA -0.102 nan 4.420 nan 0.000 0.269 141 P C 0.567 178.092 177.300 0.374 0.000 1.209 141 P CA 0.252 63.481 63.100 0.216 0.000 0.776 141 P CB 0.923 32.728 31.700 0.176 0.000 0.876 142 H N 2.919 122.113 119.070 0.206 0.000 2.352 142 H HA -0.142 4.414 4.556 0.001 0.000 0.299 142 H C 1.718 177.307 175.328 0.435 0.000 1.097 142 H CA 2.692 58.923 56.048 0.305 0.000 1.311 142 H CB -0.410 29.454 29.762 0.170 0.000 1.377 142 H HN 0.496 nan 8.280 nan 0.000 0.504 143 S N 0.513 116.490 115.700 0.462 0.000 2.389 143 S HA -0.278 4.193 4.470 0.001 0.000 0.231 143 S C 2.172 176.932 174.600 0.267 0.000 1.052 143 S CA 1.635 60.052 58.200 0.362 0.000 1.053 143 S CB -1.514 61.857 63.200 0.285 0.000 0.886 143 S HN 0.481 nan 8.310 nan 0.000 0.456 144 F N 2.055 122.094 119.950 0.148 0.000 2.063 144 F HA -0.108 4.420 4.527 0.002 0.000 0.298 144 F C 1.906 177.700 175.800 -0.009 0.000 1.109 144 F CA 1.451 59.489 58.000 0.063 0.000 1.212 144 F CB -0.813 38.230 39.000 0.072 0.000 0.973 144 F HN 0.181 nan 8.300 nan 0.000 0.480 145 F N 0.995 120.925 119.950 -0.034 0.000 2.091 145 F HA -0.250 4.278 4.527 0.001 0.000 0.299 145 F C 2.473 178.190 175.800 -0.140 0.000 1.103 145 F CA 2.165 60.046 58.000 -0.197 0.000 1.228 145 F CB -0.855 37.911 39.000 -0.389 0.000 0.984 145 F HN 0.076 nan 8.300 nan 0.000 0.477 146 E N -0.086 120.196 120.200 0.137 0.000 2.051 146 E HA -0.233 4.118 4.350 0.001 0.000 0.192 146 E C 2.076 178.721 176.600 0.075 0.000 0.991 146 E CA 1.579 58.104 56.400 0.209 0.000 0.799 146 E CB -0.329 29.538 29.700 0.278 0.000 0.748 146 E HN 0.524 nan 8.360 nan 0.000 0.449 147 E N 0.622 120.814 120.200 -0.014 0.000 2.118 147 E HA -0.197 4.154 4.350 0.001 0.000 0.195 147 E C 2.025 178.525 176.600 -0.167 0.000 0.992 147 E CA 0.803 57.154 56.400 -0.081 0.000 0.804 147 E CB 0.031 29.663 29.700 -0.113 0.000 0.741 147 E HN 0.178 nan 8.360 nan 0.000 0.458 148 Q N -0.659 118.959 119.800 -0.303 0.000 2.472 148 Q HA 0.017 4.358 4.340 0.001 0.000 0.208 148 Q C 1.117 177.049 176.000 -0.113 0.000 0.958 148 Q CA 0.896 56.517 55.803 -0.302 0.000 0.932 148 Q CB 0.780 29.204 28.738 -0.523 0.000 1.007 148 Q HN 0.437 nan 8.270 nan 0.000 0.508 149 G N 1.016 109.800 108.800 -0.028 0.000 2.160 149 G HA2 -0.319 3.642 3.960 0.001 0.000 0.244 149 G HA3 -0.319 3.642 3.960 0.001 0.000 0.244 149 G C 0.354 175.267 174.900 0.021 0.000 1.022 149 G CA 0.304 45.416 45.100 0.019 0.000 0.741 149 G HN 0.421 nan 8.290 nan 0.000 0.508 150 F N 0.206 120.083 119.950 -0.122 0.000 2.192 150 F HA -0.015 4.514 4.527 0.003 0.000 0.301 150 F C 1.952 177.584 175.800 -0.280 0.000 1.079 150 F CA 2.006 59.878 58.000 -0.214 0.000 1.303 150 F CB 0.012 38.857 39.000 -0.257 0.000 1.024 150 F HN 0.360 nan 8.300 nan 0.000 0.494 151 Y N -0.931 119.421 120.300 0.087 0.000 2.571 151 Y HA 0.162 4.713 4.550 0.001 0.000 0.275 151 Y C 1.676 177.549 175.900 -0.044 0.000 1.179 151 Y CA -0.438 57.654 58.100 -0.014 0.000 1.242 151 Y CB -0.728 37.772 38.460 0.065 0.000 1.126 151 Y HN -0.027 nan 8.280 nan 0.000 0.524 152 N N 0.523 119.249 118.700 0.042 0.000 2.188 152 N HA -0.101 4.640 4.740 0.001 0.000 0.184 152 N C 1.608 177.118 175.510 -0.001 0.000 1.018 152 N CA 1.172 54.236 53.050 0.023 0.000 0.858 152 N CB -0.127 38.359 38.487 -0.002 0.000 0.989 152 N HN 0.418 nan 8.380 nan 0.000 0.426 153 L N 0.598 121.800 121.223 -0.034 0.000 2.362 153 L HA 0.014 4.355 4.340 0.001 0.000 0.219 153 L C 0.588 177.457 176.870 -0.002 0.000 1.134 153 L CA 0.276 55.099 54.840 -0.028 0.000 0.807 153 L CB -0.237 41.791 42.059 -0.052 0.000 0.927 153 L HN 0.054 nan 8.230 nan 0.000 0.447 154 L N 1.280 122.513 121.223 0.017 0.000 2.380 154 L HA 0.023 4.364 4.340 0.001 0.000 0.273 154 L C 1.203 178.086 176.870 0.021 0.000 1.138 154 L CA -0.276 54.586 54.840 0.036 0.000 0.832 154 L CB 0.781 42.875 42.059 0.059 0.000 1.124 154 L HN 0.192 nan 8.230 nan 0.000 0.454 155 D N 1.437 121.849 120.400 0.020 0.000 2.347 155 D HA -0.147 4.494 4.640 0.001 0.000 0.215 155 D C 0.636 176.935 176.300 -0.002 0.000 0.976 155 D CA 0.584 54.590 54.000 0.011 0.000 0.884 155 D CB -0.120 40.690 40.800 0.017 0.000 0.915 155 D HN 0.764 nan 8.370 nan 0.000 0.526 156 N N -0.314 118.378 118.700 -0.014 0.000 2.416 156 N HA 0.112 4.852 4.740 0.001 0.000 0.267 156 N C 1.134 176.585 175.510 -0.099 0.000 1.294 156 N CA -0.648 52.374 53.050 -0.047 0.000 0.891 156 N CB 0.800 39.262 38.487 -0.041 0.000 1.238 156 N HN -0.121 nan 8.380 nan 0.000 0.508 157 K N 2.310 122.672 120.400 -0.062 0.000 2.081 157 K HA -0.333 3.988 4.320 0.001 0.000 0.222 157 K C 1.792 178.287 176.600 -0.175 0.000 1.055 157 K CA 2.635 58.882 56.287 -0.067 0.000 0.954 157 K CB -0.076 32.431 32.500 0.010 0.000 0.732 157 K HN 0.592 nan 8.250 nan 0.000 0.458 158 E N -0.091 120.035 120.200 -0.124 0.000 2.347 158 E HA -0.228 4.123 4.350 0.001 0.000 0.196 158 E C 2.076 178.564 176.600 -0.187 0.000 1.008 158 E CA 0.901 57.216 56.400 -0.142 0.000 0.852 158 E CB -0.083 29.569 29.700 -0.080 0.000 0.783 158 E HN 0.532 nan 8.360 nan 0.000 0.505 159 Q N 1.050 120.737 119.800 -0.189 0.000 2.033 159 Q HA -0.075 4.266 4.340 0.001 0.000 0.196 159 Q C 2.258 178.075 176.000 -0.305 0.000 0.970 159 Q CA 1.188 56.881 55.803 -0.183 0.000 0.828 159 Q CB -0.190 28.477 28.738 -0.119 0.000 0.895 159 Q HN 0.314 nan 8.270 nan 0.000 0.440 160 A N 1.490 124.009 122.820 -0.502 0.000 1.873 160 A HA -0.212 4.109 4.320 0.001 0.000 0.218 160 A C 2.059 179.132 177.584 -0.852 0.000 1.193 160 A CA 1.686 53.085 52.037 -1.063 0.000 0.629 160 A CB -0.989 17.116 19.000 -1.492 0.000 0.826 160 A HN 0.527 nan 8.150 nan 0.000 0.447 161 I N 0.117 120.214 120.570 -0.787 0.000 2.248 161 I HA -0.290 3.881 4.170 0.001 0.000 0.248 161 I C 2.515 178.395 176.117 -0.395 0.000 1.107 161 I CA 1.670 62.591 61.300 -0.632 0.000 1.373 161 I CB -0.273 37.438 38.000 -0.481 0.000 1.055 161 I HN 0.268 nan 8.210 nan 0.000 0.418 162 S N 0.431 115.943 115.700 -0.314 0.000 2.395 162 S HA 0.014 4.485 4.470 0.001 0.000 0.225 162 S C 2.251 176.732 174.600 -0.199 0.000 1.027 162 S CA 0.891 58.947 58.200 -0.240 0.000 0.965 162 S CB -0.170 62.928 63.200 -0.169 0.000 0.812 162 S HN 0.524 nan 8.310 nan 0.000 0.482 163 A N 2.329 125.057 122.820 -0.153 0.000 1.865 163 A HA -0.073 4.248 4.320 0.001 0.000 0.217 163 A C 2.043 179.665 177.584 0.064 0.000 1.191 163 A CA 1.180 53.225 52.037 0.013 0.000 0.623 163 A CB -0.729 18.389 19.000 0.197 0.000 0.826 163 A HN 0.370 nan 8.150 nan 0.000 0.444 164 I N 0.157 120.785 120.570 0.096 0.000 2.127 164 I HA -0.238 3.933 4.170 0.001 0.000 0.241 164 I C 2.335 178.357 176.117 -0.158 0.000 1.075 164 I CA 1.866 63.245 61.300 0.132 0.000 1.334 164 I CB -1.070 37.090 38.000 0.266 0.000 1.040 164 I HN 0.404 nan 8.210 nan 0.000 0.405 165 K N 0.068 120.146 120.400 -0.537 0.000 2.026 165 K HA -0.181 4.140 4.320 0.001 0.000 0.208 165 K C 1.707 178.030 176.600 -0.463 0.000 1.048 165 K CA 1.473 57.131 56.287 -1.048 0.000 0.929 165 K CB -0.137 31.632 32.500 -1.219 0.000 0.713 165 K HN 0.308 nan 8.250 nan 0.000 0.439 166 D N -0.128 120.111 120.400 -0.269 0.000 2.194 166 D HA -0.038 4.603 4.640 0.001 0.000 0.204 166 D C 1.943 178.209 176.300 -0.056 0.000 0.964 166 D CA 0.888 54.807 54.000 -0.134 0.000 0.846 166 D CB -0.064 40.673 40.800 -0.105 0.000 0.962 166 D HN 0.310 nan 8.370 nan 0.000 0.490 167 G N 1.296 110.079 108.800 -0.030 0.000 2.434 167 G HA2 -0.195 3.766 3.960 0.001 0.000 0.214 167 G HA3 -0.195 3.766 3.960 0.001 0.000 0.214 167 G C 1.746 176.670 174.900 0.041 0.000 1.202 167 G CA 0.120 45.232 45.100 0.022 0.000 0.788 167 G HN 0.233 nan 8.290 nan 0.000 0.539 168 I N 1.568 122.176 120.570 0.065 0.000 2.530 168 I HA -0.211 3.960 4.170 0.001 0.000 0.257 168 I C 3.095 179.272 176.117 0.100 0.000 1.179 168 I CA 0.803 62.165 61.300 0.103 0.000 1.440 168 I CB -0.025 38.075 38.000 0.167 0.000 1.087 168 I HN 0.279 nan 8.210 nan 0.000 0.440 169 A N 0.661 123.525 122.820 0.073 0.000 1.930 169 A HA -0.067 4.254 4.320 0.001 0.000 0.215 169 A C 2.109 179.725 177.584 0.052 0.000 1.176 169 A CA 0.825 52.906 52.037 0.074 0.000 0.632 169 A CB -0.264 18.763 19.000 0.044 0.000 0.819 169 A HN 0.290 nan 8.150 nan 0.000 0.445 170 I N -0.793 119.798 120.570 0.035 0.000 2.617 170 I HA 0.055 4.226 4.170 0.001 0.000 0.256 170 I C 1.382 177.520 176.117 0.035 0.000 1.167 170 I CA 1.497 62.813 61.300 0.027 0.000 1.469 170 I CB -1.545 36.465 38.000 0.016 0.000 1.098 170 I HN 0.499 nan 8.210 nan 0.000 0.436 171 G N 2.468 111.296 108.800 0.048 0.000 3.035 171 G HA2 -0.157 3.804 3.960 0.001 0.000 0.214 171 G HA3 -0.157 3.804 3.960 0.001 0.000 0.214 171 G C -0.231 174.701 174.900 0.053 0.000 1.063 171 G CA -0.620 44.511 45.100 0.053 0.000 1.109 171 G HN 0.289 nan 8.290 nan 0.000 0.563 172 K N 0.466 120.903 120.400 0.062 0.000 2.316 172 K HA 0.345 4.666 4.320 0.001 0.000 0.251 172 K C -0.095 176.555 176.600 0.083 0.000 0.934 172 K CA -1.106 55.219 56.287 0.062 0.000 0.802 172 K CB 1.137 33.669 32.500 0.053 0.000 1.171 172 K HN 0.225 nan 8.250 nan 0.000 0.426 173 N N 2.225 120.981 118.700 0.093 0.000 2.416 173 N HA -0.003 4.738 4.740 0.001 0.000 0.271 173 N C -0.740 174.851 175.510 0.134 0.000 1.245 173 N CA 0.180 53.309 53.050 0.130 0.000 0.940 173 N CB 0.795 39.364 38.487 0.136 0.000 1.175 173 N HN 0.205 nan 8.380 nan 0.000 0.483 174 V N 4.380 124.372 119.914 0.129 0.000 2.715 174 V HA 0.581 4.702 4.120 0.001 0.000 0.310 174 V C -0.445 175.712 176.094 0.106 0.000 1.054 174 V CA -0.786 61.574 62.300 0.101 0.000 0.928 174 V CB 1.755 33.634 31.823 0.094 0.000 1.007 174 V HN 0.415 nan 8.190 nan 0.000 0.437 175 I N 5.717 126.329 120.570 0.069 0.000 2.545 175 I HA 0.529 4.700 4.170 0.001 0.000 0.292 175 I C -0.963 175.170 176.117 0.025 0.000 1.040 175 I CA -0.927 60.396 61.300 0.038 0.000 1.068 175 I CB 2.229 40.230 38.000 0.001 0.000 1.251 175 I HN 0.291 nan 8.210 nan 0.000 0.424 176 V N 4.978 124.908 119.914 0.027 0.000 2.448 176 V HA 0.511 4.632 4.120 0.001 0.000 0.295 176 V C -0.190 175.876 176.094 -0.047 0.000 1.025 176 V CA -0.433 61.884 62.300 0.028 0.000 0.859 176 V CB 1.545 33.438 31.823 0.117 0.000 0.988 176 V HN 1.008 nan 8.190 nan 0.000 0.431 177 C N 2.171 121.409 119.300 -0.103 0.000 3.154 177 C HA 1.117 5.578 4.460 0.001 0.000 0.312 177 C C 0.320 175.082 174.990 -0.379 0.000 1.349 177 C CA -0.168 58.744 59.018 -0.176 0.000 1.518 177 C CB 1.151 28.834 27.740 -0.095 0.000 1.934 177 C HN 1.412 nan 8.230 nan 0.000 0.462 178 G N -0.502 108.055 108.800 -0.404 0.000 2.333 178 G HA2 0.594 4.555 3.960 0.001 0.000 0.288 178 G HA3 0.594 4.555 3.960 0.001 0.000 0.288 178 G C -0.427 174.253 174.900 -0.366 0.000 1.286 178 G CA 0.088 44.886 45.100 -0.503 0.000 0.865 178 G HN 1.631 nan 8.290 nan 0.000 0.506 179 G N -1.152 107.503 108.800 -0.241 0.000 2.588 179 G HA2 0.523 4.484 3.960 0.001 0.000 0.281 179 G HA3 0.523 4.484 3.960 0.001 0.000 0.281 179 G C 0.202 174.910 174.900 -0.320 0.000 1.236 179 G CA 0.434 45.413 45.100 -0.201 0.000 0.969 179 G HN 0.940 nan 8.290 nan 0.000 0.504 180 T N 0.107 114.637 114.554 -0.040 0.000 2.817 180 T HA 0.418 4.769 4.350 0.001 0.000 0.295 180 T C 1.226 175.878 174.700 -0.079 0.000 0.958 180 T CA 1.205 63.367 62.100 0.103 0.000 1.157 180 T CB 0.669 69.660 68.868 0.204 0.000 0.898 180 T HN 1.795 nan 8.240 nan 0.000 0.536 181 G N 2.574 111.328 108.800 -0.077 0.000 2.171 181 G HA2 -0.280 3.681 3.960 0.001 0.000 0.238 181 G HA3 -0.280 3.681 3.960 0.001 0.000 0.238 181 G C 0.740 175.566 174.900 -0.123 0.000 1.039 181 G CA 0.182 45.229 45.100 -0.088 0.000 0.759 181 G HN 0.999 nan 8.290 nan 0.000 0.501 182 S N -0.920 114.697 115.700 -0.139 0.000 2.556 182 S HA 0.458 4.929 4.470 0.001 0.000 0.216 182 S C 1.960 176.543 174.600 -0.027 0.000 0.970 182 S CA 1.018 59.149 58.200 -0.115 0.000 0.912 182 S CB 0.615 63.712 63.200 -0.171 0.000 0.790 182 S HN 2.288 nan 8.310 nan 0.000 0.504 183 G N 2.079 110.868 108.800 -0.019 0.000 2.136 183 G HA2 -0.308 3.653 3.960 0.001 0.000 0.242 183 G HA3 -0.308 3.653 3.960 0.001 0.000 0.242 183 G C 0.768 175.713 174.900 0.074 0.000 0.989 183 G CA 0.472 45.598 45.100 0.044 0.000 0.682 183 G HN 0.509 nan 8.290 nan 0.000 0.522 184 K N -0.455 119.948 120.400 0.005 0.000 2.015 184 K HA -0.191 4.130 4.320 0.001 0.000 0.220 184 K C 2.565 179.204 176.600 0.066 0.000 1.055 184 K CA 2.212 58.504 56.287 0.009 0.000 0.951 184 K CB -0.650 31.811 32.500 -0.065 0.000 0.725 184 K HN 0.400 nan 8.250 nan 0.000 0.449 185 T N 0.978 115.553 114.554 0.036 0.000 2.684 185 T HA -0.138 4.212 4.350 0.001 0.000 0.267 185 T C 2.040 176.772 174.700 0.054 0.000 1.036 185 T CA 1.983 64.102 62.100 0.032 0.000 1.148 185 T CB -0.545 68.334 68.868 0.018 0.000 0.863 185 T HN 0.319 nan 8.240 nan 0.000 0.436 186 T N 0.859 115.466 114.554 0.089 0.000 2.737 186 T HA -0.146 4.205 4.350 0.001 0.000 0.269 186 T C 1.602 176.440 174.700 0.231 0.000 1.040 186 T CA 1.386 63.574 62.100 0.146 0.000 1.142 186 T CB -0.457 68.487 68.868 0.127 0.000 0.861 186 T HN 0.513 nan 8.240 nan 0.000 0.456 187 Y N 0.958 121.272 120.300 0.024 0.000 2.220 187 Y HA 0.136 4.687 4.550 0.002 0.000 0.291 187 Y C 2.087 177.838 175.900 -0.247 0.000 1.129 187 Y CA 0.538 58.437 58.100 -0.335 0.000 1.161 187 Y CB -0.294 37.850 38.460 -0.526 0.000 0.997 187 Y HN 0.173 nan 8.280 nan 0.000 0.522 188 I N 0.122 120.631 120.570 -0.101 0.000 2.493 188 I HA -0.281 3.890 4.170 0.001 0.000 0.254 188 I C 1.920 177.925 176.117 -0.186 0.000 1.160 188 I CA 1.319 62.523 61.300 -0.161 0.000 1.445 188 I CB -0.197 37.782 38.000 -0.036 0.000 1.086 188 I HN 0.239 nan 8.210 nan 0.000 0.433 189 K N 0.530 120.853 120.400 -0.128 0.000 2.026 189 K HA -0.178 4.143 4.320 0.001 0.000 0.208 189 K C 2.270 178.793 176.600 -0.129 0.000 1.048 189 K CA 1.874 58.090 56.287 -0.120 0.000 0.929 189 K CB -0.306 32.164 32.500 -0.051 0.000 0.713 189 K HN 0.461 nan 8.250 nan 0.000 0.439 190 S N 1.712 117.338 115.700 -0.124 0.000 2.368 190 S HA -0.122 4.349 4.470 0.001 0.000 0.225 190 S C 1.353 175.783 174.600 -0.283 0.000 1.030 190 S CA 0.656 58.794 58.200 -0.104 0.000 0.999 190 S CB -0.990 62.224 63.200 0.022 0.000 0.844 190 S HN 0.354 nan 8.310 nan 0.000 0.459 194 F N 2.449 122.335 119.950 -0.106 0.000 2.583 194 F HA 0.064 4.591 4.527 0.002 0.000 0.297 194 F C 1.040 176.840 175.800 -0.001 0.000 1.131 194 F CA 0.372 58.327 58.000 -0.075 0.000 1.467 194 F CB -0.028 38.918 39.000 -0.091 0.000 1.097 194 F HN -0.074 nan 8.300 nan 0.000 0.586 195 I N 2.256 122.935 120.570 0.182 0.000 2.416 195 I HA 0.135 4.306 4.170 0.001 0.000 0.288 195 I C -2.114 174.196 176.117 0.322 0.000 1.051 195 I CA -2.068 59.372 61.300 0.233 0.000 1.375 195 I CB 0.374 38.481 38.000 0.178 0.000 1.407 195 I HN -0.356 nan 8.210 nan 0.000 0.516 196 P HA -0.098 nan 4.420 nan 0.000 0.259 196 P C 0.399 177.840 177.300 0.234 0.000 1.163 196 P CA 0.252 63.451 63.100 0.166 0.000 0.760 196 P CB 0.367 32.142 31.700 0.124 0.000 0.762 197 K N 2.862 123.266 120.400 0.006 0.000 2.280 197 K HA -0.184 4.137 4.320 0.001 0.000 0.202 197 K C 0.725 177.400 176.600 0.124 0.000 1.047 197 K CA 1.548 57.733 56.287 -0.169 0.000 0.942 197 K CB -0.273 32.119 32.500 -0.180 0.000 0.739 197 K HN 0.267 nan 8.250 nan 0.000 0.457 198 E N 1.494 121.769 120.200 0.124 0.000 2.418 198 E HA -0.004 4.346 4.350 0.001 0.000 0.197 198 E C -0.061 176.632 176.600 0.155 0.000 1.026 198 E CA 0.467 56.938 56.400 0.119 0.000 0.862 198 E CB 0.020 29.764 29.700 0.074 0.000 0.799 198 E HN 0.309 nan 8.360 nan 0.000 0.518 199 E N 1.076 121.410 120.200 0.223 0.000 2.404 199 E HA 0.032 4.383 4.350 0.001 0.000 0.261 199 E C 0.068 176.760 176.600 0.155 0.000 1.074 199 E CA -0.011 56.487 56.400 0.164 0.000 0.917 199 E CB 0.659 30.440 29.700 0.135 0.000 0.965 199 E HN 0.052 nan 8.360 nan 0.000 0.433 200 R N 3.173 123.730 120.500 0.095 0.000 2.215 200 R HA 0.321 4.662 4.340 0.001 0.000 0.337 200 R C -0.426 175.921 176.300 0.079 0.000 1.010 200 R CA -0.320 55.831 56.100 0.086 0.000 0.871 200 R CB -0.018 30.317 30.300 0.059 0.000 1.134 200 R HN 0.416 nan 8.270 nan 0.000 0.477 201 I N 5.424 126.051 120.570 0.096 0.000 2.488 201 I HA 0.393 4.564 4.170 0.001 0.000 0.299 201 I C 0.073 176.289 176.117 0.166 0.000 0.984 201 I CA -0.873 60.500 61.300 0.121 0.000 1.250 201 I CB 1.727 39.824 38.000 0.162 0.000 1.389 201 I HN 0.496 nan 8.210 nan 0.000 0.488 202 I N 3.864 124.525 120.570 0.151 0.000 2.548 202 I HA 0.230 4.401 4.170 0.001 0.000 0.287 202 I C -0.387 175.801 176.117 0.118 0.000 1.103 202 I CA -0.251 61.127 61.300 0.131 0.000 1.049 202 I CB 2.169 40.213 38.000 0.074 0.000 1.232 202 I HN 0.647 nan 8.210 nan 0.000 0.429 203 S N 6.443 122.223 115.700 0.134 0.000 2.664 203 S HA 0.832 5.303 4.470 0.001 0.000 0.304 203 S C -0.647 173.927 174.600 -0.043 0.000 1.099 203 S CA -0.736 57.494 58.200 0.050 0.000 1.003 203 S CB 2.378 65.613 63.200 0.057 0.000 1.092 203 S HN 0.480 nan 8.310 nan 0.000 0.525 204 I N 1.596 122.145 120.570 -0.035 0.000 2.517 204 I HA 0.366 4.537 4.170 0.001 0.000 0.280 204 I C -0.669 175.499 176.117 0.085 0.000 1.061 204 I CA -0.248 61.053 61.300 0.001 0.000 1.091 204 I CB 1.383 39.426 38.000 0.072 0.000 1.205 204 I HN 0.818 nan 8.210 nan 0.000 0.459 205 E N 3.920 124.113 120.200 -0.011 0.000 2.423 205 E HA 0.372 4.723 4.350 0.001 0.000 0.269 205 E C -0.657 175.926 176.600 -0.029 0.000 0.948 205 E CA -0.743 55.700 56.400 0.072 0.000 0.802 205 E CB 1.764 31.533 29.700 0.114 0.000 1.339 205 E HN 0.482 nan 8.360 nan 0.000 0.445 206 D N -0.443 119.791 120.400 -0.276 0.000 2.441 206 D HA 0.022 4.662 4.640 0.001 0.000 0.210 206 D C -0.136 176.076 176.300 -0.145 0.000 1.102 206 D CA 0.172 53.855 54.000 -0.529 0.000 0.840 206 D CB 0.888 41.099 40.800 -0.982 0.000 0.990 206 D HN 0.269 nan 8.370 nan 0.000 0.505 207 T N 0.011 114.572 114.554 0.011 0.000 3.109 207 T HA 0.163 4.514 4.350 0.001 0.000 0.311 207 T C -1.408 173.355 174.700 0.105 0.000 1.011 207 T CA -0.605 61.479 62.100 -0.027 0.000 1.026 207 T CB 1.477 70.320 68.868 -0.042 0.000 1.047 207 T HN 0.047 nan 8.240 nan 0.000 0.448 208 E N 3.816 124.022 120.200 0.010 0.000 2.037 208 E HA 0.055 4.406 4.350 0.001 0.000 0.253 208 E C 0.638 177.301 176.600 0.106 0.000 1.265 208 E CA 0.480 56.989 56.400 0.182 0.000 0.972 208 E CB 0.308 30.014 29.700 0.010 0.000 1.054 208 E HN 0.698 nan 8.360 nan 0.000 0.432 209 E N 3.476 123.741 120.200 0.108 0.000 2.306 209 E HA 0.133 4.484 4.350 0.001 0.000 0.201 209 E C 0.369 176.970 176.600 0.001 0.000 0.874 209 E CA -0.269 56.154 56.400 0.039 0.000 0.972 209 E CB 0.330 30.045 29.700 0.026 0.000 0.957 209 E HN 0.488 nan 8.360 nan 0.000 0.492 210 I N 2.371 122.924 120.570 -0.028 0.000 2.752 210 I HA -0.032 4.139 4.170 0.001 0.000 0.287 210 I C -0.246 175.746 176.117 -0.208 0.000 1.188 210 I CA 0.123 61.320 61.300 -0.171 0.000 1.427 210 I CB 0.640 38.475 38.000 -0.275 0.000 1.365 210 I HN -0.155 nan 8.210 nan 0.000 0.585 211 V N 6.809 126.540 119.914 -0.304 0.000 2.656 211 V HA 0.331 4.452 4.120 0.001 0.000 0.307 211 V C -0.681 175.172 176.094 -0.402 0.000 1.051 211 V CA -0.573 61.594 62.300 -0.223 0.000 0.893 211 V CB 1.833 33.592 31.823 -0.107 0.000 0.999 211 V HN 0.343 nan 8.190 nan 0.000 0.426 212 F N 3.619 123.430 119.950 -0.231 0.000 2.329 212 F HA 0.459 4.987 4.527 0.002 0.000 0.362 212 F C 1.269 176.973 175.800 -0.161 0.000 1.113 212 F CA -0.406 57.428 58.000 -0.276 0.000 1.212 212 F CB 0.861 39.429 39.000 -0.719 0.000 1.509 212 F HN 0.418 nan 8.300 nan 0.000 0.546 213 K N 0.359 120.701 120.400 -0.096 0.000 2.186 213 K HA -0.007 4.313 4.320 0.001 0.000 0.202 213 K C 1.141 177.484 176.600 -0.429 0.000 1.052 213 K CA 0.786 56.887 56.287 -0.309 0.000 0.965 213 K CB 0.168 32.336 32.500 -0.552 0.000 0.746 213 K HN 0.612 nan 8.250 nan 0.000 0.457 214 H N -1.387 117.717 119.070 0.056 0.000 2.740 214 H HA 0.138 4.694 4.556 0.001 0.000 0.265 214 H C -0.037 175.165 175.328 -0.210 0.000 0.978 214 H CA 0.233 56.230 56.048 -0.084 0.000 1.198 214 H CB 0.527 30.176 29.762 -0.188 0.000 1.467 214 H HN 0.112 nan 8.280 nan 0.000 0.511 215 H N -0.115 119.082 119.070 0.212 0.000 2.569 215 H HA 0.296 4.853 4.556 0.001 0.000 0.357 215 H C 0.698 176.184 175.328 0.264 0.000 1.153 215 H CA -0.493 55.689 56.048 0.224 0.000 1.193 215 H CB 2.264 32.181 29.762 0.257 0.000 1.602 215 H HN -0.102 nan 8.280 nan 0.000 0.523 216 K N 0.663 121.250 120.400 0.312 0.000 2.262 216 K HA 0.038 4.359 4.320 0.001 0.000 0.200 216 K C 0.331 177.002 176.600 0.118 0.000 1.058 216 K CA 0.143 56.557 56.287 0.212 0.000 0.974 216 K CB 0.392 32.951 32.500 0.099 0.000 0.910 216 K HN 0.271 nan 8.250 nan 0.000 0.484 217 N N 1.296 120.072 118.700 0.127 0.000 2.482 217 N HA 0.034 4.775 4.740 0.001 0.000 0.242 217 N C -1.394 174.154 175.510 0.063 0.000 1.100 217 N CA -0.106 52.958 53.050 0.022 0.000 0.946 217 N CB -0.104 38.411 38.487 0.046 0.000 1.227 217 N HN 0.100 nan 8.380 nan 0.000 0.508 218 Y N -0.611 119.574 120.300 -0.192 0.000 2.764 218 Y HA 0.698 5.249 4.550 0.002 0.000 0.331 218 Y C -1.397 174.320 175.900 -0.306 0.000 1.280 218 Y CA -1.023 56.888 58.100 -0.315 0.000 1.065 218 Y CB 0.814 38.833 38.460 -0.734 0.000 1.319 218 Y HN 0.083 nan 8.280 nan 0.000 0.453 219 T N 1.873 116.426 114.554 -0.002 0.000 3.435 219 T HA 0.285 4.636 4.350 0.001 0.000 0.344 219 T C -1.630 173.120 174.700 0.082 0.000 1.211 219 T CA -0.929 61.149 62.100 -0.037 0.000 1.104 219 T CB 1.601 70.431 68.868 -0.063 0.000 1.196 219 T HN 0.653 nan 8.240 nan 0.000 0.471 220 Q N 2.605 122.460 119.800 0.092 0.000 2.256 220 Q HA 0.691 5.032 4.340 0.001 0.000 0.254 220 Q C -0.749 175.095 176.000 -0.260 0.000 0.916 220 Q CA -0.621 55.155 55.803 -0.045 0.000 0.932 220 Q CB 1.723 30.512 28.738 0.084 0.000 1.207 220 Q HN 0.483 nan 8.270 nan 0.000 0.426 221 L N 2.972 123.928 121.223 -0.445 0.000 2.365 221 L HA 0.613 4.954 4.340 0.001 0.000 0.273 221 L C -1.020 175.517 176.870 -0.556 0.000 1.000 221 L CA -0.712 53.946 54.840 -0.304 0.000 0.819 221 L CB 1.073 43.082 42.059 -0.083 0.000 1.284 221 L HN 0.580 nan 8.230 nan 0.000 0.418 222 F N 2.164 122.182 119.950 0.114 0.000 2.556 222 F HA 0.533 5.060 4.527 0.001 0.000 0.314 222 F C -0.011 175.863 175.800 0.124 0.000 1.106 222 F CA -0.765 57.274 58.000 0.065 0.000 0.911 222 F CB 1.810 40.805 39.000 -0.009 0.000 1.190 222 F HN 0.248 nan 8.300 nan 0.000 0.448 223 F N 0.118 120.187 119.950 0.198 0.000 2.585 223 F HA 1.030 5.558 4.527 0.001 0.000 0.350 223 F C 0.089 175.951 175.800 0.103 0.000 1.074 223 F CA -1.702 56.370 58.000 0.119 0.000 1.032 223 F CB 1.288 40.333 39.000 0.075 0.000 1.330 223 F HN 0.758 nan 8.300 nan 0.000 0.495 224 G N -0.743 108.254 108.800 0.328 0.000 2.435 224 G HA2 0.531 4.492 3.960 0.001 0.000 0.603 224 G HA3 0.531 4.492 3.960 0.001 0.000 0.603 224 G C -0.396 174.582 174.900 0.129 0.000 1.496 224 G CA -0.212 44.989 45.100 0.169 0.000 0.896 224 G HN 2.452 nan 8.290 nan 0.000 0.657 225 G N 1.556 110.418 108.800 0.102 0.000 2.554 225 G HA2 -0.217 3.744 3.960 0.001 0.000 0.253 225 G HA3 -0.217 3.744 3.960 0.001 0.000 0.253 225 G C 1.040 175.985 174.900 0.075 0.000 1.172 225 G CA 0.798 45.940 45.100 0.070 0.000 0.950 225 G HN 1.502 nan 8.290 nan 0.000 0.557 226 N N 0.922 119.659 118.700 0.061 0.000 2.457 226 N HA 0.060 4.801 4.740 0.001 0.000 0.180 226 N C 0.818 176.367 175.510 0.065 0.000 1.050 226 N CA 0.885 53.968 53.050 0.054 0.000 0.906 226 N CB 0.200 38.710 38.487 0.039 0.000 0.968 226 N HN 0.454 nan 8.380 nan 0.000 0.445 227 I N 2.308 122.932 120.570 0.091 0.000 2.312 227 I HA 0.098 4.268 4.170 0.001 0.000 0.291 227 I C 0.927 177.132 176.117 0.146 0.000 1.031 227 I CA -0.303 61.062 61.300 0.108 0.000 1.293 227 I CB 0.236 38.314 38.000 0.130 0.000 1.403 227 I HN -0.112 nan 8.210 nan 0.000 0.484 228 T N 1.251 115.844 114.554 0.066 0.000 2.927 228 T HA 0.207 4.558 4.350 0.001 0.000 0.281 228 T C 1.261 175.836 174.700 -0.209 0.000 0.998 228 T CA -0.429 61.650 62.100 -0.035 0.000 1.019 228 T CB 1.812 70.644 68.868 -0.062 0.000 1.061 228 T HN 0.523 nan 8.240 nan 0.000 0.518 229 S N 0.728 115.984 115.700 -0.740 0.000 2.370 229 S HA -0.153 4.318 4.470 0.001 0.000 0.226 229 S C 2.358 176.757 174.600 -0.335 0.000 1.033 229 S CA 1.477 59.100 58.200 -0.962 0.000 1.011 229 S CB -1.219 61.144 63.200 -1.394 0.000 0.852 229 S HN 0.934 nan 8.310 nan 0.000 0.457 230 A N 1.423 124.106 122.820 -0.228 0.000 1.978 230 A HA -0.136 4.184 4.320 0.001 0.000 0.220 230 A C 1.919 179.473 177.584 -0.050 0.000 1.170 230 A CA 1.880 53.863 52.037 -0.090 0.000 0.636 230 A CB -0.816 18.160 19.000 -0.040 0.000 0.810 230 A HN 0.634 nan 8.150 nan 0.000 0.448 231 D N -0.414 119.959 120.400 -0.045 0.000 2.117 231 D HA -0.116 4.525 4.640 0.001 0.000 0.198 231 D C 2.039 178.342 176.300 0.005 0.000 0.982 231 D CA 1.501 55.499 54.000 -0.004 0.000 0.828 231 D CB -0.473 40.338 40.800 0.018 0.000 0.967 231 D HN 0.474 nan 8.370 nan 0.000 0.464 232 C N 0.778 120.081 119.300 0.005 0.000 2.440 232 C HA -0.016 4.444 4.460 0.001 0.000 0.278 232 C C 2.934 177.926 174.990 0.004 0.000 1.295 232 C CA -0.045 58.989 59.018 0.027 0.000 1.738 232 C CB -1.005 26.777 27.740 0.070 0.000 1.987 232 C HN 0.358 nan 8.230 nan 0.000 0.492 233 L N 0.729 121.941 121.223 -0.018 0.000 1.994 233 L HA -0.198 4.142 4.340 0.001 0.000 0.208 233 L C 2.684 179.544 176.870 -0.017 0.000 1.071 233 L CA 1.708 56.538 54.840 -0.017 0.000 0.745 233 L CB -0.628 41.422 42.059 -0.015 0.000 0.892 233 L HN 0.408 nan 8.230 nan 0.000 0.431 234 K N -0.821 119.572 120.400 -0.011 0.000 2.103 234 K HA -0.184 4.137 4.320 0.001 0.000 0.207 234 K C 2.316 178.917 176.600 0.001 0.000 1.048 234 K CA 1.631 57.914 56.287 -0.006 0.000 0.930 234 K CB -0.213 32.287 32.500 0.001 0.000 0.716 234 K HN 0.161 nan 8.250 nan 0.000 0.444 235 S N 0.711 116.416 115.700 0.007 0.000 2.387 235 S HA -0.148 4.323 4.470 0.001 0.000 0.226 235 S C 2.210 176.818 174.600 0.013 0.000 1.026 235 S CA 1.029 59.236 58.200 0.013 0.000 0.972 235 S CB -0.421 62.790 63.200 0.019 0.000 0.814 235 S HN 0.516 nan 8.310 nan 0.000 0.477 236 C N 1.497 120.802 119.300 0.008 0.000 2.401 236 C HA -0.007 4.453 4.460 0.001 0.000 0.276 236 C C 2.358 177.359 174.990 0.018 0.000 1.233 236 C CA 1.015 60.039 59.018 0.009 0.000 1.753 236 C CB -1.741 25.996 27.740 -0.005 0.000 2.029 236 C HN 0.688 nan 8.230 nan 0.000 0.478 237 L N 0.036 121.262 121.223 0.004 0.000 2.549 237 L HA 0.052 4.392 4.340 0.001 0.000 0.229 237 L C 1.758 178.658 176.870 0.051 0.000 1.158 237 L CA 0.769 55.628 54.840 0.032 0.000 0.842 237 L CB -0.498 41.562 42.059 0.002 0.000 0.952 237 L HN 0.399 nan 8.230 nan 0.000 0.452 241 P HA 0.290 nan 4.420 nan 0.000 0.278 241 P C -0.607 176.758 177.300 0.109 0.000 1.258 241 P CA -0.114 63.054 63.100 0.113 0.000 0.811 241 P CB 1.421 33.208 31.700 0.145 0.000 1.063 242 D N -0.090 120.362 120.400 0.087 0.000 2.394 242 D HA 0.068 4.709 4.640 0.001 0.000 0.226 242 D C 0.375 176.737 176.300 0.102 0.000 0.990 242 D CA 0.853 54.890 54.000 0.062 0.000 0.902 242 D CB 0.576 41.408 40.800 0.053 0.000 1.038 242 D HN 0.205 nan 8.370 nan 0.000 0.499 243 R N 0.560 121.123 120.500 0.104 0.000 2.686 243 R HA 0.570 4.911 4.340 0.001 0.000 0.286 243 R C -0.487 175.875 176.300 0.103 0.000 0.969 243 R CA -0.601 55.559 56.100 0.101 0.000 0.898 243 R CB 2.134 32.457 30.300 0.038 0.000 1.183 243 R HN -0.031 nan 8.270 nan 0.000 0.456 244 I N 3.743 124.372 120.570 0.098 0.000 2.406 244 I HA 0.460 4.631 4.170 0.001 0.000 0.290 244 I C -0.071 176.082 176.117 0.061 0.000 0.999 244 I CA -0.631 60.709 61.300 0.066 0.000 1.124 244 I CB 1.818 39.829 38.000 0.018 0.000 1.289 244 I HN 0.326 nan 8.210 nan 0.000 0.441 245 I N 7.021 127.614 120.570 0.039 0.000 2.411 245 I HA 0.246 4.417 4.170 0.001 0.000 0.284 245 I C -0.919 175.198 176.117 0.000 0.000 1.012 245 I CA -0.646 60.659 61.300 0.009 0.000 1.119 245 I CB 1.934 39.914 38.000 -0.033 0.000 1.261 245 I HN 0.330 nan 8.210 nan 0.000 0.448 246 L N 6.953 128.165 121.223 -0.018 0.000 2.321 246 L HA 0.488 4.829 4.340 0.001 0.000 0.272 246 L C 1.267 178.113 176.870 -0.040 0.000 1.050 246 L CA 0.183 55.000 54.840 -0.039 0.000 0.893 246 L CB 0.769 42.754 42.059 -0.124 0.000 1.272 246 L HN 0.729 nan 8.230 nan 0.000 0.435 247 G N 3.987 112.793 108.800 0.010 0.000 2.805 247 G HA2 -0.290 3.671 3.960 0.001 0.000 0.227 247 G HA3 -0.290 3.671 3.960 0.001 0.000 0.227 247 G C 0.213 175.124 174.900 0.018 0.000 1.143 247 G CA 1.500 46.615 45.100 0.024 0.000 0.759 247 G HN 0.732 nan 8.290 nan 0.000 0.634 248 E N -1.915 118.305 120.200 0.033 0.000 2.380 248 E HA 0.562 4.913 4.350 0.001 0.000 0.281 248 E C -1.366 175.226 176.600 -0.013 0.000 0.999 248 E CA -0.946 55.462 56.400 0.015 0.000 0.800 248 E CB 0.773 30.518 29.700 0.074 0.000 1.228 248 E HN 0.113 nan 8.360 nan 0.000 0.436 249 L N 2.235 123.420 121.223 -0.064 0.000 2.312 249 L HA 0.504 4.845 4.340 0.001 0.000 0.281 249 L C 0.607 177.471 176.870 -0.010 0.000 1.070 249 L CA -0.385 54.407 54.840 -0.079 0.000 0.805 249 L CB 0.911 42.884 42.059 -0.144 0.000 1.174 249 L HN 0.693 nan 8.230 nan 0.000 0.434 250 R N 0.251 120.751 120.500 0.001 0.000 2.663 250 R HA 0.185 4.526 4.340 0.001 0.000 0.199 250 R C 0.591 176.899 176.300 0.013 0.000 0.870 250 R CA 0.153 56.261 56.100 0.013 0.000 1.040 250 R CB 0.645 30.966 30.300 0.036 0.000 1.524 250 R HN 0.616 nan 8.270 nan 0.000 0.643 251 S N -1.468 114.241 115.700 0.015 0.000 4.019 251 S HA 0.236 4.707 4.470 0.001 0.000 0.199 251 S C 0.862 175.494 174.600 0.054 0.000 1.177 251 S CA 0.143 58.360 58.200 0.028 0.000 1.478 251 S CB 0.060 63.273 63.200 0.021 0.000 1.580 251 S HN 0.045 nan 8.310 nan 0.000 0.766 252 S N 1.570 117.301 115.700 0.053 0.000 2.359 252 S HA -0.114 4.357 4.470 0.001 0.000 0.224 252 S C 1.546 176.229 174.600 0.137 0.000 1.035 252 S CA 2.057 60.313 58.200 0.094 0.000 1.018 252 S CB -0.768 62.472 63.200 0.066 0.000 0.876 252 S HN 0.621 nan 8.310 nan 0.000 0.448 253 E N 1.752 121.990 120.200 0.064 0.000 2.253 253 E HA -0.215 4.136 4.350 0.001 0.000 0.202 253 E C 2.067 178.772 176.600 0.175 0.000 1.014 253 E CA 1.106 57.545 56.400 0.065 0.000 0.823 253 E CB -0.527 29.144 29.700 -0.049 0.000 0.736 253 E HN 0.549 nan 8.360 nan 0.000 0.478 254 A N 0.268 123.203 122.820 0.190 0.000 1.917 254 A HA -0.284 4.037 4.320 0.001 0.000 0.219 254 A C 2.110 179.976 177.584 0.471 0.000 1.182 254 A CA 1.827 54.050 52.037 0.309 0.000 0.633 254 A CB -0.875 18.254 19.000 0.215 0.000 0.819 254 A HN 0.448 nan 8.150 nan 0.000 0.448 255 Y N 1.213 121.674 120.300 0.269 0.000 2.114 255 Y HA -0.203 4.348 4.550 0.001 0.000 0.284 255 Y C 2.042 178.095 175.900 0.256 0.000 1.143 255 Y CA 1.858 60.123 58.100 0.274 0.000 1.135 255 Y CB -0.405 38.158 38.460 0.173 0.000 0.980 255 Y HN 0.392 nan 8.280 nan 0.000 0.499 256 D N -0.305 120.130 120.400 0.059 0.000 2.123 256 D HA -0.242 4.399 4.640 0.001 0.000 0.196 256 D C 2.112 178.402 176.300 -0.017 0.000 0.992 256 D CA 1.673 55.633 54.000 -0.067 0.000 0.833 256 D CB -0.777 40.045 40.800 0.037 0.000 0.954 256 D HN 0.399 nan 8.370 nan 0.000 0.455 257 F N 1.404 121.353 119.950 -0.001 0.000 2.091 257 F HA -0.304 4.224 4.527 0.001 0.000 0.299 257 F C 2.294 178.114 175.800 0.033 0.000 1.103 257 F CA 1.150 59.171 58.000 0.036 0.000 1.228 257 F CB -0.836 38.243 39.000 0.133 0.000 0.984 257 F HN -0.059 nan 8.300 nan 0.000 0.477 258 Y N 1.688 121.878 120.300 -0.184 0.000 2.114 258 Y HA -0.299 4.252 4.550 0.002 0.000 0.282 258 Y C 2.439 178.036 175.900 -0.505 0.000 1.165 258 Y CA 2.273 60.075 58.100 -0.497 0.000 1.148 258 Y CB -1.168 37.014 38.460 -0.464 0.000 0.972 258 Y HN 0.123 nan 8.280 nan 0.000 0.504 259 N N 0.021 118.369 118.700 -0.587 0.000 2.069 259 N HA -0.190 4.551 4.740 0.001 0.000 0.191 259 N C 2.022 177.257 175.510 -0.458 0.000 1.031 259 N CA 1.918 54.606 53.050 -0.604 0.000 0.852 259 N CB -0.599 37.618 38.487 -0.450 0.000 1.018 259 N HN 0.322 nan 8.380 nan 0.000 0.423 260 V N 2.508 122.204 119.914 -0.363 0.000 2.250 260 V HA -0.256 3.865 4.120 0.001 0.000 0.250 260 V C 2.534 178.438 176.094 -0.317 0.000 1.060 260 V CA 1.495 63.613 62.300 -0.303 0.000 1.030 260 V CB -0.746 30.908 31.823 -0.281 0.000 0.643 260 V HN 0.262 nan 8.190 nan 0.000 0.445 261 L N -0.620 120.322 121.223 -0.468 0.000 2.043 261 L HA -0.264 4.077 4.340 0.001 0.000 0.212 261 L C 2.506 179.197 176.870 -0.299 0.000 1.075 261 L CA 1.816 56.422 54.840 -0.389 0.000 0.752 261 L CB -0.850 40.914 42.059 -0.491 0.000 0.891 261 L HN 0.422 nan 8.230 nan 0.000 0.432 262 C N -0.772 118.277 119.300 -0.418 0.000 2.481 262 C HA -0.029 4.432 4.460 0.001 0.000 0.275 262 C C 2.582 177.435 174.990 -0.228 0.000 1.419 262 C CA 0.588 59.393 59.018 -0.356 0.000 1.773 262 C CB -1.036 26.388 27.740 -0.526 0.000 1.862 262 C HN 0.621 nan 8.230 nan 0.000 0.530 263 S N 0.725 116.310 115.700 -0.192 0.000 2.840 263 S HA 0.327 4.798 4.470 0.001 0.000 0.235 263 S C 1.088 175.669 174.600 -0.032 0.000 0.968 263 S CA 0.469 58.612 58.200 -0.095 0.000 1.026 263 S CB -1.048 62.117 63.200 -0.059 0.000 0.788 263 S HN 0.938 nan 8.310 nan 0.000 0.487 264 G N 1.347 110.112 108.800 -0.059 0.000 2.247 264 G HA2 -0.265 3.696 3.960 0.001 0.000 0.265 264 G HA3 -0.265 3.696 3.960 0.001 0.000 0.265 264 G C -0.305 174.569 174.900 -0.044 0.000 0.861 264 G CA 0.256 45.328 45.100 -0.048 0.000 1.289 264 G HN 0.794 nan 8.290 nan 0.000 0.403 265 H N -0.455 118.573 119.070 -0.070 0.000 2.457 265 H HA 0.439 4.996 4.556 0.001 0.000 0.335 265 H C 1.392 176.706 175.328 -0.024 0.000 1.115 265 H CA -0.416 55.605 56.048 -0.045 0.000 1.219 265 H CB 1.399 31.131 29.762 -0.049 0.000 1.471 265 H HN 0.251 nan 8.280 nan 0.000 0.491 266 K N 2.126 122.488 120.400 -0.063 0.000 2.071 266 K HA -0.133 4.187 4.320 0.001 0.000 0.217 266 K C 0.161 176.799 176.600 0.063 0.000 1.054 266 K CA 1.789 58.077 56.287 0.002 0.000 0.937 266 K CB -0.092 32.406 32.500 -0.005 0.000 0.719 266 K HN 0.810 nan 8.250 nan 0.000 0.454 267 G N -2.066 106.805 108.800 0.118 0.000 2.556 267 G HA2 0.356 4.317 3.960 0.001 0.000 0.294 267 G HA3 0.356 4.317 3.960 0.001 0.000 0.294 267 G C -1.535 173.444 174.900 0.131 0.000 1.516 267 G CA -0.744 44.420 45.100 0.107 0.000 0.824 267 G HN 0.026 nan 8.290 nan 0.000 0.535 268 T N 0.882 115.517 114.554 0.135 0.000 2.912 268 T HA 0.689 5.039 4.350 0.001 0.000 0.299 268 T C -0.483 174.321 174.700 0.173 0.000 1.052 268 T CA -0.479 61.726 62.100 0.174 0.000 0.996 268 T CB 1.611 70.636 68.868 0.262 0.000 1.070 268 T HN 0.465 nan 8.240 nan 0.000 0.465 269 L N 1.880 123.181 121.223 0.130 0.000 2.365 269 L HA 0.887 5.228 4.340 0.001 0.000 0.273 269 L C 0.049 176.940 176.870 0.034 0.000 1.000 269 L CA -0.586 54.302 54.840 0.081 0.000 0.819 269 L CB 2.288 44.368 42.059 0.034 0.000 1.284 269 L HN 0.708 nan 8.230 nan 0.000 0.418 270 T N 0.295 114.849 114.554 0.001 0.000 2.733 270 T HA 0.555 4.906 4.350 0.001 0.000 0.312 270 T C -1.295 173.366 174.700 -0.066 0.000 1.590 270 T CA -0.257 61.789 62.100 -0.091 0.000 1.005 270 T CB 1.892 70.577 68.868 -0.304 0.000 1.528 270 T HN 0.786 nan 8.240 nan 0.000 0.496 271 T N 1.043 115.549 114.554 -0.079 0.000 2.906 271 T HA 0.844 5.195 4.350 0.001 0.000 0.295 271 T C -0.748 173.921 174.700 -0.053 0.000 1.061 271 T CA -0.715 61.353 62.100 -0.052 0.000 1.000 271 T CB 1.432 70.284 68.868 -0.027 0.000 1.103 271 T HN 1.180 nan 8.240 nan 0.000 0.486 272 L N -0.742 120.454 121.223 -0.045 0.000 2.671 272 L HA 0.700 5.041 4.340 0.001 0.000 0.259 272 L C -1.773 175.100 176.870 0.005 0.000 1.021 272 L CA -1.360 53.486 54.840 0.010 0.000 0.871 272 L CB 1.495 43.536 42.059 -0.030 0.000 1.472 272 L HN 0.741 nan 8.230 nan 0.000 0.410 273 H N 1.437 120.487 119.070 -0.034 0.000 2.864 273 H HA 0.829 5.386 4.556 0.001 0.000 0.281 273 H C -0.065 175.264 175.328 0.001 0.000 1.093 273 H CA 0.952 56.990 56.048 -0.016 0.000 1.453 273 H CB 1.203 30.962 29.762 -0.005 0.000 1.462 273 H HN 0.908 nan 8.280 nan 0.000 0.480 274 A N 1.898 124.763 122.820 0.074 0.000 2.610 274 A HA 0.575 4.896 4.320 0.001 0.000 0.291 274 A C 0.807 178.516 177.584 0.209 0.000 1.086 274 A CA -0.191 51.908 52.037 0.103 0.000 0.677 274 A CB 0.791 19.820 19.000 0.048 0.000 1.278 274 A HN 0.706 nan 8.150 nan 0.000 0.414 275 G N -0.302 108.604 108.800 0.177 0.000 3.277 275 G HA2 0.519 4.479 3.960 0.001 0.000 0.243 275 G HA3 0.519 4.479 3.960 0.001 0.000 0.243 275 G C 0.229 174.983 174.900 -0.243 0.000 1.107 275 G CA 0.979 46.196 45.100 0.194 0.000 0.771 275 G HN 1.998 nan 8.290 nan 0.000 0.544 276 S N -1.900 113.752 115.700 -0.079 0.000 2.645 276 S HA 0.346 4.817 4.470 0.001 0.000 0.268 276 S C 1.077 175.633 174.600 -0.074 0.000 1.110 276 S CA 0.473 58.558 58.200 -0.193 0.000 0.823 276 S CB 0.704 63.795 63.200 -0.180 0.000 1.091 276 S HN 0.556 nan 8.310 nan 0.000 0.466 277 S N 0.674 116.319 115.700 -0.091 0.000 2.365 277 S HA -0.229 4.242 4.470 0.001 0.000 0.225 277 S C 1.565 176.039 174.600 -0.209 0.000 1.039 277 S CA 1.920 60.008 58.200 -0.187 0.000 1.033 277 S CB -1.006 62.099 63.200 -0.159 0.000 0.887 277 S HN 0.855 nan 8.310 nan 0.000 0.447 278 E N 1.533 121.701 120.200 -0.054 0.000 2.077 278 E HA -0.098 4.253 4.350 0.001 0.000 0.193 278 E C 2.088 178.723 176.600 0.059 0.000 0.989 278 E CA 1.593 58.035 56.400 0.069 0.000 0.800 278 E CB -0.430 29.292 29.700 0.037 0.000 0.746 278 E HN 0.758 nan 8.360 nan 0.000 0.452 279 E N -0.383 119.816 120.200 -0.001 0.000 2.110 279 E HA -0.183 4.168 4.350 0.001 0.000 0.193 279 E C 1.988 178.576 176.600 -0.019 0.000 0.988 279 E CA 0.775 57.181 56.400 0.010 0.000 0.804 279 E CB -0.193 29.512 29.700 0.009 0.000 0.745 279 E HN 0.357 nan 8.360 nan 0.000 0.458 280 A N 1.075 123.834 122.820 -0.101 0.000 1.859 280 A HA -0.233 4.088 4.320 0.001 0.000 0.217 280 A C 1.962 179.419 177.584 -0.211 0.000 1.198 280 A CA 1.532 53.451 52.037 -0.197 0.000 0.629 280 A CB -1.134 17.655 19.000 -0.353 0.000 0.830 280 A HN 0.239 nan 8.150 nan 0.000 0.446 281 F N -0.154 119.717 119.950 -0.131 0.000 2.043 281 F HA -0.232 4.295 4.527 0.001 0.000 0.297 281 F C 2.338 178.016 175.800 -0.202 0.000 1.121 281 F CA 1.539 59.425 58.000 -0.189 0.000 1.199 281 F CB -0.421 38.494 39.000 -0.143 0.000 0.968 281 F HN 0.150 nan 8.300 nan 0.000 0.478 282 I N -0.245 120.397 120.570 0.119 0.000 2.091 282 I HA -0.379 3.792 4.170 0.001 0.000 0.239 282 I C 2.585 178.742 176.117 0.066 0.000 1.061 282 I CA 1.446 62.822 61.300 0.127 0.000 1.317 282 I CB -0.451 37.647 38.000 0.162 0.000 1.031 282 I HN 0.047 nan 8.210 nan 0.000 0.401 283 R N 1.149 121.662 120.500 0.022 0.000 2.133 283 R HA -0.189 4.152 4.340 0.001 0.000 0.247 283 R C 2.093 178.343 176.300 -0.084 0.000 1.151 283 R CA 1.730 57.826 56.100 -0.008 0.000 0.971 283 R CB -0.773 29.518 30.300 -0.014 0.000 0.866 283 R HN 0.350 nan 8.270 nan 0.000 0.447 284 L N -0.864 120.226 121.223 -0.221 0.000 2.017 284 L HA -0.113 4.228 4.340 0.001 0.000 0.208 284 L C 2.437 179.046 176.870 -0.434 0.000 1.073 284 L CA 1.420 55.985 54.840 -0.458 0.000 0.745 284 L CB -0.615 40.870 42.059 -0.957 0.000 0.894 284 L HN 0.335 nan 8.230 nan 0.000 0.432 285 A N -0.344 122.249 122.820 -0.378 0.000 1.972 285 A HA -0.120 4.201 4.320 0.001 0.000 0.219 285 A C 1.275 178.880 177.584 0.036 0.000 1.169 285 A CA 1.076 52.971 52.037 -0.237 0.000 0.635 285 A CB -0.564 18.090 19.000 -0.578 0.000 0.810 285 A HN 0.417 nan 8.150 nan 0.000 0.446 289 S N 3.157 118.923 115.700 0.108 0.000 2.383 289 S HA -0.104 4.367 4.470 0.001 0.000 0.229 289 S C 2.100 176.713 174.600 0.022 0.000 1.030 289 S CA 1.879 60.117 58.200 0.064 0.000 1.002 289 S CB -0.626 62.649 63.200 0.125 0.000 0.829 289 S HN 1.000 nan 8.310 nan 0.000 0.467 290 S N 1.717 117.442 115.700 0.042 0.000 2.465 290 S HA -0.081 4.390 4.470 0.001 0.000 0.241 290 S C 0.668 175.271 174.600 0.006 0.000 1.000 290 S CA 0.443 58.658 58.200 0.025 0.000 0.964 290 S CB -0.534 62.688 63.200 0.037 0.000 0.763 290 S HN 0.428 nan 8.310 nan 0.000 0.512 291 N N 1.569 120.262 118.700 -0.011 0.000 2.499 291 N HA 0.151 4.892 4.740 0.001 0.000 0.281 291 N C 1.323 176.756 175.510 -0.128 0.000 1.098 291 N CA 0.665 53.689 53.050 -0.044 0.000 0.979 291 N CB 1.772 40.255 38.487 -0.007 0.000 1.121 291 N HN 0.422 nan 8.380 nan 0.000 0.466 292 S N 3.650 119.302 115.700 -0.080 0.000 2.377 292 S HA -0.272 4.199 4.470 0.001 0.000 0.224 292 S C 1.878 176.392 174.600 -0.144 0.000 1.042 292 S CA 1.500 59.652 58.200 -0.080 0.000 1.086 292 S CB -0.838 62.341 63.200 -0.035 0.000 0.995 292 S HN 0.675 nan 8.310 nan 0.000 0.428 293 A N 1.424 124.136 122.820 -0.181 0.000 2.285 293 A HA 0.297 4.618 4.320 0.001 0.000 0.214 293 A C 2.012 179.335 177.584 -0.435 0.000 1.188 293 A CA 1.463 53.366 52.037 -0.225 0.000 0.707 293 A CB -1.118 17.835 19.000 -0.079 0.000 0.771 293 A HN 1.082 nan 8.150 nan 0.000 0.488 294 A N -1.574 120.943 122.820 -0.505 0.000 2.423 294 A HA 0.454 4.775 4.320 0.001 0.000 0.246 294 A C 2.021 179.511 177.584 -0.156 0.000 1.278 294 A CA 0.973 52.762 52.037 -0.413 0.000 0.903 294 A CB -0.644 18.110 19.000 -0.411 0.000 0.997 294 A HN 0.638 nan 8.150 nan 0.000 0.510 295 R N -0.424 120.005 120.500 -0.118 0.000 2.120 295 R HA -0.170 4.171 4.340 0.001 0.000 0.234 295 R C 1.633 177.918 176.300 -0.024 0.000 1.123 295 R CA 2.242 58.310 56.100 -0.053 0.000 0.975 295 R CB -1.892 28.383 30.300 -0.042 0.000 0.866 295 R HN 0.872 nan 8.270 nan 0.000 0.446 296 N N -0.470 118.218 118.700 -0.019 0.000 2.254 296 N HA 0.471 5.211 4.740 0.001 0.000 0.190 296 N C 0.778 176.301 175.510 0.021 0.000 1.107 296 N CA 0.506 53.559 53.050 0.006 0.000 0.869 296 N CB 0.016 38.510 38.487 0.011 0.000 0.983 296 N HN 0.865 nan 8.380 nan 0.000 0.487 297 I N 1.091 121.673 120.570 0.020 0.000 2.396 297 I HA 0.745 4.916 4.170 0.001 0.000 0.289 297 I C 0.967 177.113 176.117 0.050 0.000 1.056 297 I CA -0.973 60.352 61.300 0.042 0.000 1.365 297 I CB -0.740 37.296 38.000 0.061 0.000 1.407 297 I HN 0.750 nan 8.210 nan 0.000 0.509 298 K N 3.720 124.153 120.400 0.055 0.000 2.234 298 K HA 0.370 4.691 4.320 0.001 0.000 0.251 298 K C 0.674 177.343 176.600 0.115 0.000 1.011 298 K CA 0.741 57.078 56.287 0.083 0.000 0.889 298 K CB -0.108 32.433 32.500 0.069 0.000 1.011 298 K HN 1.243 nan 8.250 nan 0.000 0.505 299 F N 1.289 121.242 119.950 0.005 0.000 2.098 299 F HA 0.014 4.541 4.527 0.001 0.000 0.294 299 F C 2.909 178.714 175.800 0.008 0.000 1.107 299 F CA 2.688 60.693 58.000 0.007 0.000 1.234 299 F CB -0.432 38.569 39.000 0.002 0.000 1.002 299 F HN 0.766 nan 8.300 nan 0.000 0.472 300 E N 0.491 120.756 120.200 0.108 0.000 2.267 300 E HA -0.180 4.171 4.350 0.001 0.000 0.197 300 E C 2.148 178.696 176.600 -0.086 0.000 0.998 300 E CA 1.654 58.047 56.400 -0.012 0.000 0.830 300 E CB -1.676 28.067 29.700 0.071 0.000 0.751 300 E HN 0.709 nan 8.360 nan 0.000 0.491 301 S N 0.511 116.178 115.700 -0.055 0.000 2.343 301 S HA 0.043 4.514 4.470 0.001 0.000 0.219 301 S C 2.272 176.798 174.600 -0.124 0.000 1.033 301 S CA 1.500 59.669 58.200 -0.053 0.000 1.014 301 S CB -0.373 62.824 63.200 -0.005 0.000 0.915 301 S HN 0.431 nan 8.310 nan 0.000 0.435 302 L N 0.905 122.022 121.223 -0.178 0.000 1.944 302 L HA -0.182 4.159 4.340 0.001 0.000 0.218 302 L C 2.548 179.357 176.870 -0.101 0.000 1.075 302 L CA 1.527 56.229 54.840 -0.231 0.000 0.767 302 L CB -0.687 41.277 42.059 -0.159 0.000 0.890 302 L HN 0.446 nan 8.230 nan 0.000 0.434 303 I N -0.293 120.126 120.570 -0.252 0.000 2.087 303 I HA -0.401 3.770 4.170 0.001 0.000 0.240 303 I C 2.671 178.717 176.117 -0.119 0.000 1.054 303 I CA 2.026 63.218 61.300 -0.180 0.000 1.311 303 I CB -0.523 37.255 38.000 -0.370 0.000 1.024 303 I HN 0.447 nan 8.210 nan 0.000 0.402 304 E N 1.032 121.137 120.200 -0.158 0.000 2.130 304 E HA -0.214 4.137 4.350 0.001 0.000 0.196 304 E C 2.216 178.764 176.600 -0.086 0.000 0.998 304 E CA 1.425 57.743 56.400 -0.136 0.000 0.806 304 E CB -0.246 29.398 29.700 -0.093 0.000 0.738 304 E HN 0.555 nan 8.360 nan 0.000 0.459 305 G N 0.175 108.924 108.800 -0.085 0.000 2.459 305 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 305 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 305 G C 1.227 176.114 174.900 -0.022 0.000 1.183 305 G CA 0.941 46.009 45.100 -0.054 0.000 0.776 305 G HN 0.264 nan 8.290 nan 0.000 0.552 306 F N 1.129 121.064 119.950 -0.025 0.000 2.051 306 F HA 0.035 4.563 4.527 0.001 0.000 0.296 306 F C 2.766 178.650 175.800 0.139 0.000 1.122 306 F CA 1.613 59.696 58.000 0.139 0.000 1.201 306 F CB -0.249 38.897 39.000 0.244 0.000 0.978 306 F HN -0.015 nan 8.300 nan 0.000 0.472 307 K N -0.301 120.045 120.400 -0.090 0.000 2.228 307 K HA -0.262 4.059 4.320 0.001 0.000 0.205 307 K C 1.574 178.165 176.600 -0.015 0.000 1.045 307 K CA 1.701 57.682 56.287 -0.510 0.000 0.931 307 K CB -0.356 31.679 32.500 -0.774 0.000 0.727 307 K HN 0.242 nan 8.250 nan 0.000 0.458 308 D N 0.318 120.731 120.400 0.022 0.000 2.249 308 D HA -0.002 4.638 4.640 0.001 0.000 0.205 308 D C 1.706 178.061 176.300 0.091 0.000 0.962 308 D CA 0.664 54.693 54.000 0.049 0.000 0.860 308 D CB 0.326 41.135 40.800 0.015 0.000 0.955 308 D HN 0.138 nan 8.370 nan 0.000 0.505 309 L N 0.022 121.322 121.223 0.128 0.000 2.286 309 L HA 0.115 4.455 4.340 0.001 0.000 0.203 309 L C 0.831 177.798 176.870 0.162 0.000 1.068 309 L CA -0.066 54.832 54.840 0.097 0.000 0.811 309 L CB 0.255 42.322 42.059 0.015 0.000 0.989 309 L HN -0.111 nan 8.230 nan 0.000 0.467 310 I N 1.431 122.180 120.570 0.297 0.000 2.618 310 I HA -0.033 4.138 4.170 0.001 0.000 0.284 310 I C 0.234 176.523 176.117 0.285 0.000 1.146 310 I CA 0.506 61.999 61.300 0.321 0.000 1.425 310 I CB -0.009 38.245 38.000 0.423 0.000 1.383 310 I HN 0.154 nan 8.210 nan 0.000 0.562 314 V N 4.981 124.871 119.914 -0.040 0.000 2.347 314 V HA 0.368 4.488 4.120 0.001 0.000 0.280 314 V C -0.126 176.007 176.094 0.065 0.000 1.021 314 V CA -0.441 61.892 62.300 0.056 0.000 0.847 314 V CB 1.399 33.320 31.823 0.163 0.000 0.990 314 V HN 0.612 nan 8.190 nan 0.000 0.444 315 H N 5.952 125.033 119.070 0.018 0.000 2.458 315 H HA 0.594 5.151 4.556 0.003 0.000 0.330 315 H C -1.087 174.227 175.328 -0.023 0.000 1.111 315 H CA -0.610 55.432 56.048 -0.010 0.000 1.245 315 H CB 1.624 31.379 29.762 -0.012 0.000 1.456 315 H HN 0.534 nan 8.280 nan 0.000 0.488 316 I N 4.879 125.185 120.570 -0.439 0.000 2.404 316 I HA 0.089 4.259 4.170 0.001 0.000 0.293 316 I C 0.192 176.216 176.117 -0.155 0.000 0.992 316 I CA -0.996 60.189 61.300 -0.192 0.000 1.149 316 I CB 1.556 39.500 38.000 -0.093 0.000 1.315 316 I HN 0.650 nan 8.210 nan 0.000 0.446 317 N N 3.234 121.972 118.700 0.062 0.000 2.327 317 N HA 0.043 4.784 4.740 0.001 0.000 0.257 317 N C 0.579 176.186 175.510 0.163 0.000 1.281 317 N CA -0.138 53.023 53.050 0.185 0.000 0.942 317 N CB 0.236 38.813 38.487 0.150 0.000 1.199 317 N HN 0.405 nan 8.380 nan 0.000 0.532 318 H N -2.359 116.687 119.070 -0.040 0.000 2.567 318 H HA 0.025 4.583 4.556 0.002 0.000 0.276 318 H C -0.061 175.070 175.328 -0.328 0.000 1.016 318 H CA 0.918 56.864 56.048 -0.171 0.000 1.186 318 H CB -0.448 29.191 29.762 -0.205 0.000 1.351 318 H HN 0.619 nan 8.280 nan 0.000 0.605 319 H N -0.134 118.995 119.070 0.097 0.000 2.502 319 H HA 0.198 4.755 4.556 0.001 0.000 0.268 319 H C -0.003 175.336 175.328 0.020 0.000 1.177 319 H CA -0.381 55.692 56.048 0.042 0.000 0.961 319 H CB 0.131 29.908 29.762 0.024 0.000 1.737 319 H HN 0.027 nan 8.280 nan 0.000 0.569 320 K N 0.752 121.201 120.400 0.083 0.000 3.177 320 K HA -0.305 4.016 4.320 0.001 0.000 0.266 320 K C -0.122 176.566 176.600 0.147 0.000 0.937 320 K CA 0.595 56.958 56.287 0.127 0.000 0.702 320 K CB -0.771 31.794 32.500 0.109 0.000 1.365 320 K HN 0.551 nan 8.250 nan 0.000 0.466 321 Q N -0.112 119.663 119.800 -0.042 0.000 2.389 321 Q HA 0.348 4.689 4.340 0.001 0.000 0.277 321 Q C -1.086 174.556 176.000 -0.598 0.000 1.082 321 Q CA -0.961 54.602 55.803 -0.400 0.000 0.810 321 Q CB 2.114 30.727 28.738 -0.209 0.000 1.374 321 Q HN 0.385 nan 8.270 nan 0.000 0.422 322 C N 3.689 122.285 119.300 -1.173 0.000 2.566 322 C HA 0.267 4.728 4.460 0.001 0.000 0.393 322 C C 0.744 175.597 174.990 -0.228 0.000 1.309 322 C CA 0.223 58.851 59.018 -0.649 0.000 1.801 322 C CB -0.454 26.899 27.740 -0.645 0.000 2.493 322 C HN 0.949 nan 8.230 nan 0.000 0.575 323 D N 3.162 123.545 120.400 -0.029 0.000 2.469 323 D HA 0.135 4.775 4.640 0.001 0.000 0.215 323 D C 0.012 176.349 176.300 0.061 0.000 1.154 323 D CA 0.205 54.217 54.000 0.020 0.000 0.832 323 D CB 0.151 40.975 40.800 0.040 0.000 1.008 323 D HN 0.816 nan 8.370 nan 0.000 0.506 324 E N -0.446 119.830 120.200 0.126 0.000 2.451 324 E HA 0.298 4.649 4.350 0.001 0.000 0.295 324 E C -2.128 174.639 176.600 0.278 0.000 0.966 324 E CA -0.660 55.840 56.400 0.166 0.000 0.808 324 E CB 1.350 31.107 29.700 0.094 0.000 1.242 324 E HN -0.033 nan 8.360 nan 0.000 0.412 325 F N 6.056 126.085 119.950 0.132 0.000 2.710 325 F HA 0.308 4.835 4.527 0.000 0.000 0.345 325 F C -1.370 174.519 175.800 0.147 0.000 1.362 325 F CA -0.539 57.552 58.000 0.151 0.000 1.175 325 F CB 0.405 39.489 39.000 0.140 0.000 1.561 325 F HN 0.526 nan 8.300 nan 0.000 0.593 326 Y N 4.640 124.887 120.300 -0.089 0.000 2.578 326 Y HA 0.442 4.992 4.550 0.000 0.000 0.339 326 Y C -0.682 175.154 175.900 -0.105 0.000 1.231 326 Y CA -0.093 57.985 58.100 -0.037 0.000 1.461 326 Y CB 0.425 38.876 38.460 -0.015 0.000 1.323 326 Y HN 0.335 nan 8.280 nan 0.000 0.590 327 I N 7.215 127.240 120.570 -0.908 0.000 2.534 327 I HA 0.208 4.379 4.170 0.001 0.000 0.286 327 I C -0.413 175.253 176.117 -0.751 0.000 1.094 327 I CA -1.090 59.805 61.300 -0.674 0.000 1.055 327 I CB 1.750 39.646 38.000 -0.175 0.000 1.225 327 I HN 0.620 nan 8.210 nan 0.000 0.435 328 K N 0.000 120.056 120.400 -0.573 0.000 2.780 328 K HA 0.000 4.321 4.320 0.001 0.000 0.191 328 K CA 0.000 56.161 56.287 -0.210 0.000 0.838 328 K CB 0.000 32.510 32.500 0.016 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543