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 2ch6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAIYGGVEGG GTRSEVLLVS EDGKILAEAD GLSTNHWLIG TDKCVERINE DATA SEQUENCE MVNRAKRKAG VDPLVPLRSL GLSLSGGDQE DAGRILIEEL RDRFPYLSES DATA SEQUENCE YLITTDAAGS IATATPDGGV VLISGTGSNC RLINPDGSES GCGGWGHMMG DATA SEQUENCE DEGSAYWIAH QAVKIVFDSI DNLEAAPHDI GYVKQAMFHY FQVPDRLGIL DATA SEQUENCE THLYRDFDKC RFAGFCRKIA EGAQQGDPLS RYIFRKAGEM LGRHIVAVLP DATA SEQUENCE EIDPVLFQGK IGLPILCVGS VWKSWELLKE GFLLALTQGR EIQAQNFFSS DATA SEQUENCE FTLMKLRHSS ALGGASLGAR HIGHLLPMDY SANAIAFYSY TFS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.543 177.584 -0.068 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 3 A N 2.582 125.355 122.820 -0.077 0.000 2.302 3 A HA 0.689 5.009 4.320 -0.000 0.000 0.295 3 A C -0.356 177.088 177.584 -0.234 0.000 1.235 3 A CA -0.020 51.909 52.037 -0.180 0.000 0.876 3 A CB -0.231 18.668 19.000 -0.170 0.000 1.133 3 A HN 0.829 nan 8.150 nan 0.000 0.533 4 I N 2.353 122.707 120.570 -0.361 0.000 2.493 4 I HA 0.461 4.631 4.170 -0.000 0.000 0.298 4 I C -0.634 175.193 176.117 -0.483 0.000 0.998 4 I CA -0.907 60.248 61.300 -0.242 0.000 1.137 4 I CB 1.260 39.189 38.000 -0.118 0.000 1.310 4 I HN 0.582 nan 8.210 nan 0.000 0.445 5 Y N 3.155 123.446 120.300 -0.016 0.000 2.446 5 Y HA 0.784 5.334 4.550 -0.000 0.000 0.345 5 Y C 0.625 176.521 175.900 -0.006 0.000 0.984 5 Y CA -1.024 57.072 58.100 -0.006 0.000 1.058 5 Y CB 2.169 40.643 38.460 0.023 0.000 1.220 5 Y HN 0.621 nan 8.280 nan 0.000 0.455 6 G N -0.088 108.785 108.800 0.123 0.000 2.563 6 G HA2 0.641 4.601 3.960 -0.000 0.000 0.302 6 G HA3 0.641 4.601 3.960 -0.000 0.000 0.302 6 G C -1.134 173.814 174.900 0.079 0.000 1.301 6 G CA -1.006 44.139 45.100 0.074 0.000 0.965 6 G HN 0.873 nan 8.290 nan 0.000 0.480 7 G N -1.172 107.665 108.800 0.062 0.000 2.563 7 G HA2 0.628 4.588 3.960 -0.000 0.000 0.302 7 G HA3 0.628 4.588 3.960 -0.000 0.000 0.302 7 G C -1.534 173.399 174.900 0.055 0.000 1.301 7 G CA -0.523 44.614 45.100 0.062 0.000 0.965 7 G HN 0.838 nan 8.290 nan 0.000 0.480 8 V N 0.486 120.436 119.914 0.061 0.000 2.656 8 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 8 V C -0.408 175.720 176.094 0.056 0.000 1.051 8 V CA -0.792 61.542 62.300 0.057 0.000 0.893 8 V CB 1.878 33.738 31.823 0.063 0.000 0.999 8 V HN 0.892 nan 8.190 nan 0.000 0.426 9 E N 2.716 122.948 120.200 0.053 0.000 2.145 9 E HA 0.721 5.071 4.350 -0.000 0.000 0.270 9 E C -0.136 176.499 176.600 0.059 0.000 0.906 9 E CA -0.176 56.258 56.400 0.056 0.000 0.761 9 E CB 1.617 31.350 29.700 0.054 0.000 1.116 9 E HN 0.900 nan 8.360 nan 0.000 0.408 10 G N 1.465 110.305 108.800 0.067 0.000 2.634 10 G HA2 0.539 4.499 3.960 -0.000 0.000 0.309 10 G HA3 0.539 4.499 3.960 -0.000 0.000 0.309 10 G C 0.428 175.384 174.900 0.093 0.000 1.299 10 G CA -0.087 45.057 45.100 0.075 0.000 0.798 10 G HN 0.978 nan 8.290 nan 0.000 0.490 11 G N -1.786 107.081 108.800 0.113 0.000 2.358 11 G HA2 0.155 4.115 3.960 -0.000 0.000 0.224 11 G HA3 0.155 4.115 3.960 -0.000 0.000 0.224 11 G C 1.065 176.048 174.900 0.138 0.000 1.073 11 G CA 1.187 46.379 45.100 0.152 0.000 0.635 11 G HN 1.990 nan 8.290 nan 0.000 0.509 12 G N -0.831 108.030 108.800 0.102 0.000 3.075 12 G HA2 0.533 4.493 3.960 -0.000 0.000 0.156 12 G HA3 0.533 4.493 3.960 -0.000 0.000 0.156 12 G C 1.421 176.365 174.900 0.074 0.000 1.403 12 G CA 1.585 46.735 45.100 0.083 0.000 1.033 12 G HN 1.218 nan 8.290 nan 0.000 0.589 13 T N -1.199 113.393 114.554 0.064 0.000 2.852 13 T HA 0.119 4.469 4.350 -0.000 0.000 0.256 13 T C 1.115 175.847 174.700 0.054 0.000 1.038 13 T CA 0.401 62.535 62.100 0.057 0.000 1.141 13 T CB -0.051 68.848 68.868 0.052 0.000 0.869 13 T HN 0.122 nan 8.240 nan 0.000 0.439 14 R N 2.991 123.523 120.500 0.054 0.000 2.491 14 R HA 0.443 4.783 4.340 -0.000 0.000 0.283 14 R C 0.044 176.376 176.300 0.052 0.000 1.072 14 R CA 0.139 56.269 56.100 0.050 0.000 1.048 14 R CB 0.832 31.162 30.300 0.049 0.000 0.983 14 R HN 0.695 nan 8.270 nan 0.000 0.450 15 S N 1.042 116.771 115.700 0.047 0.000 2.526 15 S HA 0.630 5.100 4.470 -0.000 0.000 0.293 15 S C -0.618 174.006 174.600 0.040 0.000 1.092 15 S CA -0.823 57.405 58.200 0.047 0.000 0.980 15 S CB 3.038 66.266 63.200 0.047 0.000 1.048 15 S HN 0.583 nan 8.310 nan 0.000 0.483 16 E N 0.953 121.177 120.200 0.039 0.000 2.380 16 E HA 0.499 4.849 4.350 -0.000 0.000 0.281 16 E C -1.984 174.636 176.600 0.033 0.000 0.999 16 E CA -0.726 55.695 56.400 0.034 0.000 0.800 16 E CB 2.307 32.030 29.700 0.038 0.000 1.228 16 E HN 0.584 nan 8.360 nan 0.000 0.436 17 V N 3.987 123.916 119.914 0.025 0.000 2.540 17 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 17 V C -0.332 175.772 176.094 0.015 0.000 1.035 17 V CA -0.698 61.616 62.300 0.023 0.000 0.873 17 V CB 1.442 33.276 31.823 0.018 0.000 0.992 17 V HN 0.466 nan 8.190 nan 0.000 0.428 18 L N 5.224 126.456 121.223 0.014 0.000 2.334 18 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 18 L C -0.824 176.052 176.870 0.009 0.000 1.013 18 L CA -0.713 54.127 54.840 -0.001 0.000 0.816 18 L CB 1.807 43.852 42.059 -0.023 0.000 1.278 18 L HN 0.371 nan 8.230 nan 0.000 0.431 19 L N 2.818 124.043 121.223 0.003 0.000 2.329 19 L HA 0.694 5.034 4.340 -0.000 0.000 0.279 19 L C -0.607 176.276 176.870 0.022 0.000 1.014 19 L CA -0.863 53.989 54.840 0.019 0.000 0.814 19 L CB 2.184 44.248 42.059 0.008 0.000 1.257 19 L HN 0.286 nan 8.230 nan 0.000 0.424 20 V N 0.893 120.846 119.914 0.066 0.000 2.604 20 V HA 0.408 4.528 4.120 -0.000 0.000 0.305 20 V C 0.280 176.462 176.094 0.147 0.000 1.043 20 V CA -0.648 61.693 62.300 0.068 0.000 0.888 20 V CB 2.045 33.894 31.823 0.043 0.000 0.995 20 V HN 0.949 nan 8.190 nan 0.000 0.429 21 S N 1.994 117.755 115.700 0.101 0.000 2.634 21 S HA 0.213 4.683 4.470 -0.000 0.000 0.261 21 S C 1.090 175.803 174.600 0.188 0.000 1.271 21 S CA 0.160 58.440 58.200 0.134 0.000 0.985 21 S CB 0.951 64.190 63.200 0.064 0.000 0.968 21 S HN 0.765 nan 8.310 nan 0.000 0.568 22 E N 0.694 121.024 120.200 0.218 0.000 2.136 22 E HA -0.225 4.125 4.350 -0.000 0.000 0.208 22 E C 0.597 177.272 176.600 0.125 0.000 1.035 22 E CA 2.267 58.789 56.400 0.203 0.000 0.838 22 E CB -0.350 29.429 29.700 0.132 0.000 0.748 22 E HN 0.748 nan 8.360 nan 0.000 0.459 23 D N -1.941 118.498 120.400 0.065 0.000 2.325 23 D HA 0.211 4.851 4.640 -0.000 0.000 0.225 23 D C 0.750 177.039 176.300 -0.018 0.000 1.096 23 D CA 0.782 54.794 54.000 0.021 0.000 0.844 23 D CB 0.417 41.226 40.800 0.015 0.000 0.925 23 D HN 0.324 nan 8.370 nan 0.000 0.513 24 G N 1.142 109.927 108.800 -0.026 0.000 2.148 24 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 24 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 24 G C 0.438 175.303 174.900 -0.058 0.000 0.981 24 G CA -0.025 45.036 45.100 -0.064 0.000 0.670 24 G HN 0.375 nan 8.290 nan 0.000 0.528 25 K N 0.652 121.034 120.400 -0.031 0.000 2.297 25 K HA 0.502 4.822 4.320 -0.000 0.000 0.286 25 K C 0.743 177.322 176.600 -0.036 0.000 1.053 25 K CA -0.770 55.498 56.287 -0.033 0.000 0.940 25 K CB 0.164 32.654 32.500 -0.015 0.000 1.019 25 K HN 0.259 nan 8.250 nan 0.000 0.475 26 I N 6.665 127.196 120.570 -0.065 0.000 2.505 26 I HA -0.093 4.077 4.170 -0.000 0.000 0.287 26 I C 1.263 177.353 176.117 -0.044 0.000 1.104 26 I CA 0.014 61.268 61.300 -0.076 0.000 1.387 26 I CB 0.523 38.434 38.000 -0.148 0.000 1.404 26 I HN 0.645 nan 8.210 nan 0.000 0.528 27 L N 6.262 127.470 121.223 -0.026 0.000 2.168 27 L HA 0.310 4.650 4.340 -0.000 0.000 0.203 27 L C 0.929 177.790 176.870 -0.016 0.000 1.078 27 L CA 0.428 55.259 54.840 -0.015 0.000 0.780 27 L CB -0.162 41.894 42.059 -0.004 0.000 0.939 27 L HN 0.776 nan 8.230 nan 0.000 0.451 28 A N -0.377 122.432 122.820 -0.018 0.000 2.605 28 A HA 0.611 4.931 4.320 -0.000 0.000 0.294 28 A C -1.405 176.170 177.584 -0.014 0.000 1.062 28 A CA -0.583 51.446 52.037 -0.013 0.000 0.682 28 A CB 1.295 20.290 19.000 -0.009 0.000 1.278 28 A HN 0.074 nan 8.150 nan 0.000 0.410 29 E N 0.048 120.243 120.200 -0.007 0.000 2.248 29 E HA 0.637 4.987 4.350 -0.000 0.000 0.267 29 E C -0.667 175.936 176.600 0.005 0.000 0.877 29 E CA -0.803 55.596 56.400 -0.000 0.000 0.759 29 E CB 2.405 32.108 29.700 0.005 0.000 1.182 29 E HN 1.002 nan 8.360 nan 0.000 0.418 30 A N 3.213 126.037 122.820 0.007 0.000 2.356 30 A HA 0.427 4.747 4.320 -0.000 0.000 0.310 30 A C -0.859 176.734 177.584 0.013 0.000 1.075 30 A CA -0.867 51.175 52.037 0.008 0.000 0.746 30 A CB 1.015 20.016 19.000 0.002 0.000 1.221 30 A HN 0.529 nan 8.150 nan 0.000 0.443 31 D N 0.852 121.261 120.400 0.015 0.000 2.313 31 D HA 0.565 5.205 4.640 -0.000 0.000 0.247 31 D C 0.476 176.787 176.300 0.017 0.000 1.094 31 D CA 0.679 54.691 54.000 0.020 0.000 0.925 31 D CB 1.884 42.696 40.800 0.021 0.000 1.188 31 D HN 0.745 nan 8.370 nan 0.000 0.430 32 G N -0.154 108.659 108.800 0.022 0.000 2.798 32 G HA2 0.572 4.532 3.960 -0.000 0.000 0.286 32 G HA3 0.572 4.532 3.960 -0.000 0.000 0.286 32 G C -0.667 174.249 174.900 0.025 0.000 1.389 32 G CA -0.671 44.441 45.100 0.020 0.000 0.894 32 G HN 0.342 nan 8.290 nan 0.000 0.488 33 L N 0.270 121.508 121.223 0.025 0.000 2.475 33 L HA 0.437 4.777 4.340 -0.000 0.000 0.253 33 L C 1.425 178.318 176.870 0.038 0.000 1.198 33 L CA -0.465 54.393 54.840 0.030 0.000 0.814 33 L CB 1.109 43.185 42.059 0.028 0.000 1.134 33 L HN 0.525 nan 8.230 nan 0.000 0.478 34 S N -0.585 115.140 115.700 0.043 0.000 2.558 34 S HA 0.049 4.519 4.470 -0.000 0.000 0.288 34 S C 0.615 175.251 174.600 0.061 0.000 1.318 34 S CA -0.060 58.172 58.200 0.053 0.000 1.056 34 S CB 0.283 63.516 63.200 0.055 0.000 0.853 34 S HN 0.722 nan 8.310 nan 0.000 0.505 35 T N 1.429 116.026 114.554 0.073 0.000 3.228 35 T HA 0.224 4.574 4.350 -0.000 0.000 0.278 35 T C 0.230 175.001 174.700 0.119 0.000 1.014 35 T CA -0.651 61.499 62.100 0.084 0.000 0.904 35 T CB -0.445 68.467 68.868 0.073 0.000 1.110 35 T HN 0.558 nan 8.240 nan 0.000 0.541 36 N N 3.424 122.198 118.700 0.124 0.000 2.412 36 N HA -0.093 4.647 4.740 -0.000 0.000 0.279 36 N C 1.274 176.878 175.510 0.157 0.000 1.287 36 N CA 0.054 53.205 53.050 0.167 0.000 0.948 36 N CB 0.099 38.675 38.487 0.149 0.000 1.255 36 N HN 0.630 nan 8.380 nan 0.000 0.485 37 H N 2.103 121.220 119.070 0.077 0.000 2.561 37 H HA -0.071 4.485 4.556 -0.000 0.000 0.278 37 H C 0.241 175.474 175.328 -0.158 0.000 1.014 37 H CA 0.648 56.646 56.048 -0.085 0.000 1.211 37 H CB 0.010 29.657 29.762 -0.192 0.000 1.365 37 H HN 0.571 nan 8.280 nan 0.000 0.594 38 W N 0.911 122.026 121.300 -0.309 0.000 2.539 38 W HA 0.181 4.841 4.660 0.000 0.000 0.281 38 W C 2.377 178.855 176.519 -0.067 0.000 1.220 38 W CA -0.027 57.181 57.345 -0.229 0.000 1.332 38 W CB 0.063 29.400 29.460 -0.206 0.000 1.095 38 W HN 0.060 nan 8.180 nan 0.000 0.571 39 L N 0.048 121.379 121.223 0.179 0.000 2.202 39 L HA 0.188 4.528 4.340 -0.000 0.000 0.205 39 L C 1.014 177.933 176.870 0.081 0.000 1.083 39 L CA 0.427 55.336 54.840 0.115 0.000 0.790 39 L CB -0.717 41.397 42.059 0.091 0.000 0.942 39 L HN -0.103 nan 8.230 nan 0.000 0.452 40 I N -2.328 118.288 120.570 0.077 0.000 2.693 40 I HA 0.763 4.933 4.170 -0.000 0.000 0.303 40 I C 0.531 176.681 176.117 0.056 0.000 1.025 40 I CA -0.852 60.485 61.300 0.061 0.000 1.086 40 I CB 1.498 39.534 38.000 0.061 0.000 1.268 40 I HN -0.124 nan 8.210 nan 0.000 0.440 41 G N 1.686 110.512 108.800 0.043 0.000 2.553 41 G HA2 0.330 4.290 3.960 -0.000 0.000 0.278 41 G HA3 0.330 4.290 3.960 -0.000 0.000 0.278 41 G C 0.768 175.685 174.900 0.028 0.000 1.349 41 G CA 0.142 45.261 45.100 0.032 0.000 1.037 41 G HN 0.844 nan 8.290 nan 0.000 0.508 42 T N -2.308 112.242 114.554 -0.006 0.000 3.023 42 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 42 T C 1.472 176.162 174.700 -0.018 0.000 1.093 42 T CA 1.488 63.565 62.100 -0.038 0.000 1.129 42 T CB -0.099 68.707 68.868 -0.102 0.000 0.899 42 T HN 0.391 nan 8.240 nan 0.000 0.491 43 D N 1.704 122.100 120.400 -0.007 0.000 2.092 43 D HA -0.042 4.598 4.640 -0.000 0.000 0.193 43 D C 2.246 178.567 176.300 0.035 0.000 0.994 43 D CA 1.221 55.225 54.000 0.006 0.000 0.828 43 D CB -0.053 40.749 40.800 0.004 0.000 0.963 43 D HN 0.386 nan 8.370 nan 0.000 0.450 44 K N -0.159 120.263 120.400 0.036 0.000 2.025 44 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 44 K C 2.301 178.932 176.600 0.052 0.000 1.049 44 K CA 0.838 57.153 56.287 0.047 0.000 0.933 44 K CB -0.379 32.147 32.500 0.043 0.000 0.714 44 K HN 0.204 nan 8.250 nan 0.000 0.438 45 C N 0.639 119.966 119.300 0.045 0.000 2.375 45 C HA -0.161 4.299 4.460 -0.000 0.000 0.274 45 C C 2.685 177.702 174.990 0.045 0.000 1.190 45 C CA 0.802 59.845 59.018 0.042 0.000 1.775 45 C CB -0.737 27.021 27.740 0.030 0.000 2.067 45 C HN 0.285 nan 8.230 nan 0.000 0.463 46 V N 0.570 120.517 119.914 0.055 0.000 2.295 46 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 46 V C 2.381 178.584 176.094 0.182 0.000 1.049 46 V CA 2.452 64.817 62.300 0.110 0.000 1.024 46 V CB -0.821 31.065 31.823 0.105 0.000 0.648 46 V HN 0.682 nan 8.190 nan 0.000 0.447 47 E N 0.604 120.906 120.200 0.171 0.000 2.038 47 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 47 E C 2.390 179.010 176.600 0.034 0.000 1.000 47 E CA 1.624 58.115 56.400 0.151 0.000 0.803 47 E CB -0.139 29.639 29.700 0.130 0.000 0.750 47 E HN 0.521 nan 8.360 nan 0.000 0.448 48 R N 0.195 120.715 120.500 0.033 0.000 2.115 48 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 48 R C 2.503 178.797 176.300 -0.010 0.000 1.111 48 R CA 1.164 57.270 56.100 0.010 0.000 0.976 48 R CB -0.595 29.720 30.300 0.025 0.000 0.870 48 R HN 0.359 nan 8.270 nan 0.000 0.445 49 I N 1.903 122.471 120.570 -0.002 0.000 2.252 49 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 49 I C 2.618 178.697 176.117 -0.063 0.000 1.102 49 I CA 1.187 62.483 61.300 -0.007 0.000 1.385 49 I CB -0.406 37.608 38.000 0.023 0.000 1.064 49 I HN 0.280 nan 8.210 nan 0.000 0.414 50 N N 0.623 119.226 118.700 -0.161 0.000 2.171 50 N HA -0.233 4.507 4.740 -0.000 0.000 0.184 50 N C 1.957 177.293 175.510 -0.290 0.000 1.021 50 N CA 1.030 53.858 53.050 -0.371 0.000 0.854 50 N CB 0.032 37.892 38.487 -1.045 0.000 0.994 50 N HN 0.282 nan 8.380 nan 0.000 0.426 51 E N 1.339 121.415 120.200 -0.208 0.000 2.038 51 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 51 E C 2.044 178.599 176.600 -0.076 0.000 1.000 51 E CA 1.073 57.402 56.400 -0.118 0.000 0.803 51 E CB -0.316 29.346 29.700 -0.065 0.000 0.750 51 E HN 0.416 nan 8.360 nan 0.000 0.448 52 M N -0.058 119.510 119.600 -0.053 0.000 2.106 52 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 52 M C 2.341 178.625 176.300 -0.027 0.000 1.068 52 M CA 1.424 56.709 55.300 -0.027 0.000 1.100 52 M CB -0.028 32.567 32.600 -0.009 0.000 1.351 52 M HN 0.017 nan 8.290 nan 0.000 0.404 53 V N 0.505 120.396 119.914 -0.039 0.000 2.379 53 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 53 V C 1.944 178.015 176.094 -0.038 0.000 1.044 53 V CA 1.587 63.869 62.300 -0.030 0.000 1.036 53 V CB -0.849 30.960 31.823 -0.024 0.000 0.664 53 V HN 0.486 nan 8.190 nan 0.000 0.453 54 N N 0.395 119.059 118.700 -0.060 0.000 2.084 54 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 54 N C 1.983 177.472 175.510 -0.035 0.000 1.030 54 N CA 1.576 54.595 53.050 -0.051 0.000 0.849 54 N CB -0.414 38.032 38.487 -0.069 0.000 1.012 54 N HN 0.437 nan 8.380 nan 0.000 0.423 55 R N 1.009 121.490 120.500 -0.033 0.000 2.083 55 R HA -0.060 4.280 4.340 -0.000 0.000 0.237 55 R C 2.054 178.345 176.300 -0.016 0.000 1.137 55 R CA 1.602 57.689 56.100 -0.021 0.000 0.951 55 R CB -0.263 30.026 30.300 -0.017 0.000 0.851 55 R HN 0.186 nan 8.270 nan 0.000 0.434 56 A N 0.788 123.598 122.820 -0.015 0.000 1.972 56 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 56 A C 1.956 179.532 177.584 -0.014 0.000 1.169 56 A CA 1.594 53.624 52.037 -0.011 0.000 0.635 56 A CB -0.321 18.674 19.000 -0.008 0.000 0.810 56 A HN 0.371 nan 8.150 nan 0.000 0.446 57 K N -0.746 119.643 120.400 -0.018 0.000 2.057 57 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 57 K C 2.302 178.891 176.600 -0.018 0.000 1.050 57 K CA 1.442 57.717 56.287 -0.020 0.000 0.935 57 K CB -0.147 32.338 32.500 -0.025 0.000 0.715 57 K HN 0.357 nan 8.250 nan 0.000 0.439 58 R N 0.931 121.421 120.500 -0.017 0.000 2.081 58 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 58 R C 2.207 178.500 176.300 -0.012 0.000 1.131 58 R CA 1.519 57.610 56.100 -0.015 0.000 0.960 58 R CB -0.083 30.209 30.300 -0.013 0.000 0.856 58 R HN 0.046 nan 8.270 nan 0.000 0.436 59 K N -0.122 120.272 120.400 -0.010 0.000 2.147 59 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 59 K C 1.680 178.275 176.600 -0.008 0.000 1.049 59 K CA 1.347 57.630 56.287 -0.008 0.000 0.936 59 K CB 0.033 32.530 32.500 -0.006 0.000 0.722 59 K HN 0.202 nan 8.250 nan 0.000 0.446 60 A N -0.152 122.662 122.820 -0.010 0.000 2.208 60 A HA 0.179 4.499 4.320 -0.000 0.000 0.209 60 A C 1.235 178.812 177.584 -0.011 0.000 1.161 60 A CA 0.800 52.831 52.037 -0.010 0.000 0.782 60 A CB -0.288 18.705 19.000 -0.011 0.000 0.816 60 A HN 0.474 nan 8.150 nan 0.000 0.477 61 G N -1.303 107.489 108.800 -0.012 0.000 2.176 61 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.252 61 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.252 61 G C 0.083 174.973 174.900 -0.016 0.000 1.024 61 G CA 0.291 45.384 45.100 -0.013 0.000 0.755 61 G HN 0.750 nan 8.290 nan 0.000 0.507 62 V N 0.815 120.718 119.914 -0.019 0.000 2.532 62 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 62 V C 0.745 176.822 176.094 -0.029 0.000 1.041 62 V CA -0.863 61.422 62.300 -0.025 0.000 0.926 62 V CB 1.802 33.609 31.823 -0.027 0.000 0.992 62 V HN 0.410 nan 8.190 nan 0.000 0.457 63 D N 6.258 126.638 120.400 -0.034 0.000 2.662 63 D HA -0.045 4.595 4.640 -0.000 0.000 0.237 63 D C -1.621 174.655 176.300 -0.040 0.000 1.154 63 D CA -0.569 53.408 54.000 -0.038 0.000 0.861 63 D CB 1.615 42.389 40.800 -0.044 0.000 1.146 63 D HN 0.270 nan 8.370 nan 0.000 0.518 64 P HA -0.028 nan 4.420 nan 0.000 0.221 64 P C 1.392 178.666 177.300 -0.043 0.000 1.150 64 P CA 0.646 63.726 63.100 -0.035 0.000 0.800 64 P CB 0.251 31.933 31.700 -0.030 0.000 0.787 65 L N -1.942 119.244 121.223 -0.062 0.000 2.477 65 L HA 0.090 4.430 4.340 -0.000 0.000 0.220 65 L C 0.586 177.398 176.870 -0.096 0.000 1.106 65 L CA 0.047 54.828 54.840 -0.099 0.000 0.851 65 L CB -0.121 41.860 42.059 -0.129 0.000 0.994 65 L HN -0.241 nan 8.230 nan 0.000 0.462 66 V N 1.996 121.869 119.914 -0.069 0.000 2.455 66 V HA 0.181 4.301 4.120 -0.000 0.000 0.273 66 V C -1.955 174.112 176.094 -0.045 0.000 1.045 66 V CA -1.368 60.895 62.300 -0.062 0.000 0.976 66 V CB 0.831 32.614 31.823 -0.067 0.000 0.993 66 V HN 0.010 nan 8.190 nan 0.000 0.475 67 P HA 0.128 nan 4.420 nan 0.000 0.268 67 P C -0.346 176.907 177.300 -0.079 0.000 1.205 67 P CA -0.553 62.541 63.100 -0.012 0.000 0.771 67 P CB 0.375 32.092 31.700 0.028 0.000 0.858 68 L N 3.661 124.828 121.223 -0.093 0.000 2.543 68 L HA -0.063 4.277 4.340 -0.000 0.000 0.285 68 L C 1.987 178.729 176.870 -0.213 0.000 1.236 68 L CA 0.861 55.606 54.840 -0.157 0.000 0.871 68 L CB -0.128 41.858 42.059 -0.122 0.000 1.121 68 L HN 0.377 nan 8.230 nan 0.000 0.501 69 R N 1.070 121.367 120.500 -0.339 0.000 2.081 69 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 69 R C 0.366 176.546 176.300 -0.199 0.000 1.131 69 R CA 1.233 57.132 56.100 -0.334 0.000 0.960 69 R CB -0.354 29.567 30.300 -0.630 0.000 0.856 69 R HN 0.831 nan 8.270 nan 0.000 0.436 70 S N -0.857 114.750 115.700 -0.155 0.000 2.579 70 S HA 0.552 5.022 4.470 -0.000 0.000 0.272 70 S C -1.213 173.352 174.600 -0.058 0.000 1.141 70 S CA -1.057 57.104 58.200 -0.064 0.000 0.843 70 S CB 2.169 65.441 63.200 0.119 0.000 1.122 70 S HN 0.038 nan 8.310 nan 0.000 0.468 71 L N 1.560 122.734 121.223 -0.082 0.000 2.446 71 L HA 0.761 5.101 4.340 -0.000 0.000 0.268 71 L C -0.051 176.881 176.870 0.103 0.000 0.975 71 L CA 0.068 54.920 54.840 0.021 0.000 0.848 71 L CB 1.275 43.358 42.059 0.040 0.000 1.225 71 L HN 1.091 nan 8.230 nan 0.000 0.410 72 G N 5.341 114.201 108.800 0.099 0.000 2.350 72 G HA2 0.525 4.485 3.960 -0.000 0.000 0.306 72 G HA3 0.525 4.485 3.960 -0.000 0.000 0.306 72 G C -0.979 173.972 174.900 0.086 0.000 1.094 72 G CA -0.355 44.800 45.100 0.091 0.000 0.953 72 G HN 0.471 nan 8.290 nan 0.000 0.420 73 L N 2.546 123.820 121.223 0.085 0.000 2.264 73 L HA 0.330 4.670 4.340 -0.000 0.000 0.287 73 L C 0.870 177.774 176.870 0.056 0.000 1.039 73 L CA -0.264 54.620 54.840 0.074 0.000 0.829 73 L CB 1.824 43.928 42.059 0.076 0.000 1.211 73 L HN 0.473 nan 8.230 nan 0.000 0.427 74 S N 5.720 121.453 115.700 0.056 0.000 2.409 74 S HA 0.604 5.074 4.470 -0.000 0.000 0.308 74 S C -0.469 174.167 174.600 0.059 0.000 1.080 74 S CA -0.495 57.737 58.200 0.052 0.000 1.081 74 S CB -0.248 62.983 63.200 0.051 0.000 1.009 74 S HN 0.464 nan 8.310 nan 0.000 0.502 75 L N 4.274 125.535 121.223 0.063 0.000 2.365 75 L HA 0.490 4.830 4.340 -0.000 0.000 0.273 75 L C 0.237 177.164 176.870 0.094 0.000 1.000 75 L CA -0.884 54.006 54.840 0.083 0.000 0.819 75 L CB 2.334 44.445 42.059 0.088 0.000 1.284 75 L HN 0.702 nan 8.230 nan 0.000 0.418 76 S N 0.564 116.329 115.700 0.109 0.000 2.494 76 S HA 0.155 4.625 4.470 -0.000 0.000 0.312 76 S C 1.154 175.857 174.600 0.172 0.000 1.121 76 S CA -0.197 58.069 58.200 0.109 0.000 1.068 76 S CB 0.917 64.170 63.200 0.090 0.000 1.141 76 S HN 0.852 nan 8.310 nan 0.000 0.527 77 G N 2.940 111.843 108.800 0.171 0.000 2.480 77 G HA2 0.210 4.170 3.960 -0.000 0.000 0.216 77 G HA3 0.210 4.170 3.960 -0.000 0.000 0.216 77 G C 1.229 176.358 174.900 0.382 0.000 1.200 77 G CA 0.573 45.833 45.100 0.266 0.000 0.782 77 G HN 1.713 nan 8.290 nan 0.000 0.554 78 G N 0.199 109.123 108.800 0.207 0.000 5.356 78 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.309 78 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.309 78 G C -0.047 174.987 174.900 0.224 0.000 1.451 78 G CA 0.593 45.767 45.100 0.123 0.000 0.978 78 G HN 0.611 nan 8.290 nan 0.000 0.771 79 D N 2.168 122.865 120.400 0.494 0.000 2.373 79 D HA 0.540 5.180 4.640 -0.000 0.000 0.227 79 D C 0.338 176.845 176.300 0.346 0.000 1.091 79 D CA -0.137 54.130 54.000 0.444 0.000 0.840 79 D CB 1.287 42.439 40.800 0.586 0.000 1.060 79 D HN 0.489 nan 8.370 nan 0.000 0.502 80 Q N 1.559 121.492 119.800 0.221 0.000 3.159 80 Q HA 0.025 4.365 4.340 -0.000 0.000 0.280 80 Q C 0.370 176.449 176.000 0.131 0.000 1.403 80 Q CA 0.007 55.898 55.803 0.147 0.000 0.957 80 Q CB -0.007 28.793 28.738 0.104 0.000 1.729 80 Q HN 0.490 nan 8.270 nan 0.000 0.551 81 E N -0.691 119.593 120.200 0.141 0.000 2.296 81 E HA 0.008 4.358 4.350 -0.000 0.000 0.196 81 E C -0.866 175.757 176.600 0.038 0.000 1.143 81 E CA -0.335 56.126 56.400 0.102 0.000 1.145 81 E CB -0.168 29.610 29.700 0.129 0.000 1.215 81 E HN 0.292 nan 8.360 nan 0.000 0.447 82 D N 1.859 122.274 120.400 0.025 0.000 7.900 82 D HA -0.158 4.482 4.640 -0.000 0.000 0.177 82 D C 0.618 176.879 176.300 -0.065 0.000 1.430 82 D CA 0.700 54.686 54.000 -0.022 0.000 0.886 82 D CB 0.216 41.007 40.800 -0.015 0.000 1.676 82 D HN 0.518 nan 8.370 nan 0.000 0.967 83 A N 2.207 124.951 122.820 -0.127 0.000 2.307 83 A HA 0.304 4.624 4.320 -0.000 0.000 0.218 83 A C 2.234 179.670 177.584 -0.247 0.000 1.228 83 A CA 0.391 52.309 52.037 -0.198 0.000 0.857 83 A CB 0.224 19.059 19.000 -0.275 0.000 0.897 83 A HN 0.547 nan 8.150 nan 0.000 0.495 84 G N -0.027 108.662 108.800 -0.185 0.000 2.422 84 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 84 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 84 G C 1.668 176.499 174.900 -0.114 0.000 1.140 84 G CA 0.332 45.345 45.100 -0.145 0.000 0.775 84 G HN 0.422 nan 8.290 nan 0.000 0.545 85 R N 0.074 120.520 120.500 -0.090 0.000 2.083 85 R HA -0.009 4.331 4.340 -0.000 0.000 0.237 85 R C 2.522 178.765 176.300 -0.096 0.000 1.137 85 R CA 0.989 57.045 56.100 -0.073 0.000 0.951 85 R CB -0.687 29.583 30.300 -0.050 0.000 0.851 85 R HN 0.423 nan 8.270 nan 0.000 0.434 86 I N 0.833 121.334 120.570 -0.114 0.000 2.315 86 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 86 I C 2.536 178.568 176.117 -0.142 0.000 1.117 86 I CA 0.732 61.960 61.300 -0.120 0.000 1.404 86 I CB -0.167 37.760 38.000 -0.123 0.000 1.071 86 I HN 0.116 nan 8.210 nan 0.000 0.419 87 L N 0.434 121.555 121.223 -0.169 0.000 2.017 87 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 87 L C 2.545 179.286 176.870 -0.215 0.000 1.073 87 L CA 1.869 56.604 54.840 -0.176 0.000 0.745 87 L CB -0.238 41.714 42.059 -0.179 0.000 0.894 87 L HN 0.221 nan 8.230 nan 0.000 0.432 88 I N -0.202 120.226 120.570 -0.235 0.000 2.163 88 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 88 I C 2.389 178.350 176.117 -0.262 0.000 1.085 88 I CA 1.530 62.624 61.300 -0.343 0.000 1.347 88 I CB -0.274 37.607 38.000 -0.200 0.000 1.044 88 I HN 0.316 nan 8.210 nan 0.000 0.408 89 E N 0.352 120.459 120.200 -0.154 0.000 2.051 89 E HA -0.280 4.070 4.350 -0.000 0.000 0.192 89 E C 2.068 178.597 176.600 -0.118 0.000 0.991 89 E CA 1.334 57.669 56.400 -0.109 0.000 0.799 89 E CB -0.014 29.639 29.700 -0.079 0.000 0.748 89 E HN 0.279 nan 8.360 nan 0.000 0.449 90 E N 0.706 120.830 120.200 -0.126 0.000 2.110 90 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 90 E C 1.875 178.401 176.600 -0.123 0.000 0.988 90 E CA 0.766 57.095 56.400 -0.119 0.000 0.804 90 E CB -0.149 29.489 29.700 -0.103 0.000 0.745 90 E HN 0.182 nan 8.360 nan 0.000 0.458 91 L N 0.396 121.534 121.223 -0.141 0.000 1.970 91 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 91 L C 2.599 179.446 176.870 -0.039 0.000 1.071 91 L CA 2.205 56.984 54.840 -0.102 0.000 0.751 91 L CB -0.447 41.402 42.059 -0.350 0.000 0.889 91 L HN 0.214 nan 8.230 nan 0.000 0.432 92 R N -0.843 119.608 120.500 -0.081 0.000 2.235 92 R HA -0.131 4.209 4.340 -0.000 0.000 0.213 92 R C 1.596 177.867 176.300 -0.047 0.000 1.059 92 R CA 1.378 57.493 56.100 0.026 0.000 0.997 92 R CB -0.566 29.793 30.300 0.097 0.000 0.884 92 R HN 0.304 nan 8.270 nan 0.000 0.462 93 D N 1.147 121.489 120.400 -0.097 0.000 2.091 93 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 93 D C 1.934 178.102 176.300 -0.220 0.000 0.980 93 D CA 1.175 55.094 54.000 -0.135 0.000 0.831 93 D CB 0.194 40.917 40.800 -0.128 0.000 0.987 93 D HN 0.086 nan 8.370 nan 0.000 0.460 94 R N -0.853 119.451 120.500 -0.326 0.000 2.075 94 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 94 R C 0.225 176.007 176.300 -0.863 0.000 1.114 94 R CA 0.578 56.271 56.100 -0.679 0.000 0.972 94 R CB -0.199 29.522 30.300 -0.965 0.000 0.869 94 R HN 0.272 nan 8.270 nan 0.000 0.437 95 F N 0.719 120.633 119.950 -0.060 0.000 2.552 95 F HA 0.340 4.867 4.527 0.000 0.000 0.369 95 F C -1.822 173.924 175.800 -0.090 0.000 1.112 95 F CA -2.276 55.688 58.000 -0.059 0.000 1.129 95 F CB 1.819 40.827 39.000 0.013 0.000 1.360 95 F HN -0.165 nan 8.300 nan 0.000 0.473 96 P HA -0.053 nan 4.420 nan 0.000 0.241 96 P C 0.428 177.661 177.300 -0.112 0.000 1.191 96 P CA 0.933 63.916 63.100 -0.197 0.000 0.771 96 P CB -0.012 31.450 31.700 -0.396 0.000 0.929 97 Y N -1.689 118.689 120.300 0.130 0.000 2.485 97 Y HA 0.214 4.764 4.550 -0.000 0.000 0.260 97 Y C 1.763 177.703 175.900 0.067 0.000 1.173 97 Y CA -0.743 57.405 58.100 0.080 0.000 1.252 97 Y CB -0.712 37.790 38.460 0.070 0.000 1.123 97 Y HN -0.116 nan 8.280 nan 0.000 0.524 98 L N -0.933 120.424 121.223 0.223 0.000 2.022 98 L HA 0.149 4.489 4.340 -0.000 0.000 0.204 98 L C 0.810 177.724 176.870 0.073 0.000 1.076 98 L CA 1.271 56.206 54.840 0.158 0.000 0.749 98 L CB -0.150 42.045 42.059 0.226 0.000 0.903 98 L HN 0.053 nan 8.230 nan 0.000 0.439 99 S N -2.275 113.444 115.700 0.032 0.000 2.550 99 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 99 S C 0.262 174.740 174.600 -0.203 0.000 1.145 99 S CA -0.537 57.557 58.200 -0.175 0.000 0.852 99 S CB 1.242 64.182 63.200 -0.433 0.000 1.119 99 S HN 0.323 nan 8.310 nan 0.000 0.465 100 E N 0.995 121.083 120.200 -0.186 0.000 2.216 100 E HA 0.090 4.440 4.350 -0.000 0.000 0.192 100 E C 0.329 176.838 176.600 -0.151 0.000 0.988 100 E CA 0.640 56.969 56.400 -0.118 0.000 0.834 100 E CB 0.221 29.869 29.700 -0.085 0.000 0.772 100 E HN 0.644 nan 8.360 nan 0.000 0.479 101 S N -0.880 114.647 115.700 -0.290 0.000 2.588 101 S HA 0.566 5.036 4.470 -0.000 0.000 0.275 101 S C -1.256 173.082 174.600 -0.438 0.000 1.130 101 S CA -0.986 57.095 58.200 -0.199 0.000 0.855 101 S CB 1.111 64.303 63.200 -0.013 0.000 1.116 101 S HN 0.030 nan 8.310 nan 0.000 0.472 102 Y N 0.094 120.477 120.300 0.139 0.000 2.477 102 Y HA 0.707 5.257 4.550 -0.000 0.000 0.347 102 Y C -0.603 175.305 175.900 0.014 0.000 0.981 102 Y CA -1.045 57.103 58.100 0.080 0.000 1.033 102 Y CB 2.025 40.510 38.460 0.041 0.000 1.245 102 Y HN 0.754 nan 8.280 nan 0.000 0.455 103 L N 4.844 126.142 121.223 0.125 0.000 2.441 103 L HA 0.552 4.892 4.340 -0.000 0.000 0.270 103 L C -1.557 175.318 176.870 0.008 0.000 0.973 103 L CA -0.762 54.033 54.840 -0.074 0.000 0.842 103 L CB 1.334 43.318 42.059 -0.126 0.000 1.239 103 L HN 0.674 nan 8.230 nan 0.000 0.406 104 I N 4.280 124.838 120.570 -0.021 0.000 2.325 104 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 104 I C 0.719 176.828 176.117 -0.014 0.000 1.019 104 I CA 0.383 61.680 61.300 -0.005 0.000 1.302 104 I CB 1.751 39.741 38.000 -0.016 0.000 1.401 104 I HN 0.652 nan 8.210 nan 0.000 0.485 105 T N 0.977 115.535 114.554 0.007 0.000 2.735 105 T HA 0.488 4.838 4.350 -0.000 0.000 0.262 105 T C 0.001 174.717 174.700 0.027 0.000 0.955 105 T CA -0.713 61.394 62.100 0.011 0.000 1.022 105 T CB 1.351 70.227 68.868 0.013 0.000 1.455 105 T HN 0.388 nan 8.240 nan 0.000 0.583 106 T N 0.272 114.842 114.554 0.026 0.000 2.950 106 T HA 0.364 4.714 4.350 -0.000 0.000 0.288 106 T C 0.643 175.363 174.700 0.034 0.000 1.035 106 T CA -0.379 61.740 62.100 0.032 0.000 1.028 106 T CB 1.051 69.929 68.868 0.018 0.000 1.109 106 T HN 0.748 nan 8.240 nan 0.000 0.514 107 D N 1.694 122.118 120.400 0.039 0.000 2.117 107 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 107 D C 2.041 178.359 176.300 0.030 0.000 0.987 107 D CA 1.418 55.442 54.000 0.040 0.000 0.829 107 D CB -0.833 39.995 40.800 0.047 0.000 0.961 107 D HN 0.494 nan 8.370 nan 0.000 0.460 108 A N 1.236 124.066 122.820 0.018 0.000 1.908 108 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 108 A C 2.455 180.045 177.584 0.009 0.000 1.181 108 A CA 2.641 54.684 52.037 0.010 0.000 0.627 108 A CB -0.948 18.050 19.000 -0.004 0.000 0.818 108 A HN 0.388 nan 8.150 nan 0.000 0.445 109 A N -0.890 121.935 122.820 0.010 0.000 2.016 109 A HA 0.262 4.582 4.320 -0.000 0.000 0.217 109 A C 2.299 179.895 177.584 0.019 0.000 1.162 109 A CA 1.560 53.602 52.037 0.009 0.000 0.662 109 A CB -1.037 17.968 19.000 0.008 0.000 0.812 109 A HN 0.674 nan 8.150 nan 0.000 0.450 110 G N -0.777 108.040 108.800 0.027 0.000 2.421 110 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.217 110 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.217 110 G C 1.753 176.678 174.900 0.042 0.000 1.143 110 G CA 1.173 46.296 45.100 0.038 0.000 0.784 110 G HN 0.460 nan 8.290 nan 0.000 0.541 111 S N 0.595 116.316 115.700 0.035 0.000 2.338 111 S HA -0.047 4.423 4.470 -0.000 0.000 0.218 111 S C 2.276 176.891 174.600 0.026 0.000 1.032 111 S CA 0.859 59.078 58.200 0.032 0.000 0.999 111 S CB -0.285 62.929 63.200 0.023 0.000 0.905 111 S HN 0.349 nan 8.310 nan 0.000 0.439 112 I N 1.895 122.471 120.570 0.010 0.000 2.151 112 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 112 I C 2.650 178.768 176.117 0.001 0.000 1.080 112 I CA 1.298 62.593 61.300 -0.008 0.000 1.339 112 I CB -0.487 37.500 38.000 -0.021 0.000 1.039 112 I HN 0.283 nan 8.210 nan 0.000 0.409 113 A N 0.121 122.956 122.820 0.026 0.000 2.019 113 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 113 A C 2.304 179.970 177.584 0.137 0.000 1.164 113 A CA 2.315 54.388 52.037 0.060 0.000 0.644 113 A CB -0.958 18.076 19.000 0.057 0.000 0.805 113 A HN 0.460 nan 8.150 nan 0.000 0.449 114 T N -0.355 114.271 114.554 0.119 0.000 2.904 114 T HA 0.169 4.519 4.350 -0.000 0.000 0.267 114 T C 2.007 176.849 174.700 0.237 0.000 1.059 114 T CA 1.233 63.430 62.100 0.162 0.000 1.137 114 T CB -0.130 68.806 68.868 0.112 0.000 0.879 114 T HN 0.556 nan 8.240 nan 0.000 0.467 115 A N 1.420 124.323 122.820 0.137 0.000 1.997 115 A HA 0.325 4.645 4.320 -0.000 0.000 0.212 115 A C 1.395 178.953 177.584 -0.045 0.000 1.178 115 A CA 0.683 52.779 52.037 0.098 0.000 0.698 115 A CB 0.048 19.058 19.000 0.017 0.000 0.842 115 A HN 0.539 nan 8.150 nan 0.000 0.458 116 T N -4.650 109.731 114.554 -0.288 0.000 2.883 116 T HA 0.551 4.901 4.350 -0.000 0.000 0.301 116 T C -2.696 171.472 174.700 -0.886 0.000 1.158 116 T CA -1.222 60.482 62.100 -0.660 0.000 1.007 116 T CB 2.280 70.957 68.868 -0.318 0.000 1.186 116 T HN -0.069 nan 8.240 nan 0.000 0.499 117 P HA 0.185 nan 4.420 nan 0.000 0.245 117 P C -0.061 177.119 177.300 -0.199 0.000 1.203 117 P CA 0.574 63.408 63.100 -0.443 0.000 0.792 117 P CB 0.032 31.566 31.700 -0.277 0.000 0.997 118 D N -1.142 119.135 120.400 -0.205 0.000 2.895 118 D HA 0.356 4.996 4.640 -0.000 0.000 0.350 118 D C 0.802 177.033 176.300 -0.114 0.000 1.389 118 D CA -0.535 53.390 54.000 -0.125 0.000 0.812 118 D CB -0.081 40.655 40.800 -0.108 0.000 1.164 118 D HN 0.164 nan 8.370 nan 0.000 0.455 119 G N -0.974 107.758 108.800 -0.113 0.000 2.693 119 G HA2 0.369 4.329 3.960 -0.000 0.000 0.226 119 G HA3 0.369 4.329 3.960 -0.000 0.000 0.226 119 G C 0.269 175.106 174.900 -0.104 0.000 1.354 119 G CA -0.061 44.984 45.100 -0.091 0.000 0.873 119 G HN 1.458 nan 8.290 nan 0.000 0.562 120 G N -3.415 105.330 108.800 -0.090 0.000 2.356 120 G HA2 0.581 4.541 3.960 -0.000 0.000 0.266 120 G HA3 0.581 4.541 3.960 -0.000 0.000 0.266 120 G C -1.288 173.569 174.900 -0.072 0.000 1.312 120 G CA 0.653 45.698 45.100 -0.092 0.000 0.922 120 G HN 1.988 nan 8.290 nan 0.000 0.480 121 V N 0.465 120.344 119.914 -0.059 0.000 2.588 121 V HA 0.714 4.834 4.120 -0.000 0.000 0.304 121 V C 0.150 176.227 176.094 -0.027 0.000 1.042 121 V CA -0.600 61.677 62.300 -0.037 0.000 0.877 121 V CB 1.329 33.134 31.823 -0.031 0.000 0.996 121 V HN 1.286 nan 8.190 nan 0.000 0.425 122 V N 3.238 123.145 119.914 -0.011 0.000 2.628 122 V HA 0.676 4.796 4.120 -0.000 0.000 0.306 122 V C -0.567 175.549 176.094 0.036 0.000 1.045 122 V CA -0.832 61.465 62.300 -0.004 0.000 0.905 122 V CB 2.120 33.944 31.823 0.002 0.000 0.997 122 V HN 0.712 nan 8.190 nan 0.000 0.436 123 L N 4.435 125.692 121.223 0.056 0.000 2.349 123 L HA 0.632 4.972 4.340 -0.000 0.000 0.278 123 L C -1.070 175.950 176.870 0.250 0.000 0.996 123 L CA -0.492 54.446 54.840 0.163 0.000 0.825 123 L CB 1.656 43.882 42.059 0.278 0.000 1.243 123 L HN 0.654 nan 8.230 nan 0.000 0.412 124 I N 2.939 123.621 120.570 0.186 0.000 2.377 124 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 124 I C -0.038 176.162 176.117 0.139 0.000 0.987 124 I CA -0.241 61.177 61.300 0.198 0.000 1.185 124 I CB 1.960 40.013 38.000 0.088 0.000 1.341 124 I HN 0.434 nan 8.210 nan 0.000 0.455 125 S N 4.162 119.959 115.700 0.162 0.000 2.652 125 S HA 0.701 5.171 4.470 -0.000 0.000 0.252 125 S C -0.177 174.417 174.600 -0.009 0.000 1.219 125 S CA -0.427 57.731 58.200 -0.070 0.000 1.151 125 S CB 0.602 63.555 63.200 -0.412 0.000 1.080 125 S HN 0.882 nan 8.310 nan 0.000 0.481 126 G N 1.500 110.316 108.800 0.027 0.000 3.286 126 G HA2 0.319 4.279 3.960 -0.000 0.000 0.166 126 G HA3 0.319 4.279 3.960 -0.000 0.000 0.166 126 G C 1.181 176.116 174.900 0.057 0.000 1.155 126 G CA 0.393 45.524 45.100 0.052 0.000 0.871 126 G HN 0.637 nan 8.290 nan 0.000 0.637 127 T N -1.264 113.335 114.554 0.074 0.000 2.788 127 T HA 0.229 4.579 4.350 -0.000 0.000 0.268 127 T C 1.228 176.002 174.700 0.122 0.000 1.044 127 T CA 1.880 64.045 62.100 0.108 0.000 1.139 127 T CB -0.637 68.293 68.868 0.102 0.000 0.867 127 T HN 0.823 nan 8.240 nan 0.000 0.454 128 G N 0.073 108.917 108.800 0.073 0.000 2.887 128 G HA2 0.605 4.565 3.960 -0.000 0.000 0.277 128 G HA3 0.605 4.565 3.960 -0.000 0.000 0.277 128 G C -0.883 174.028 174.900 0.017 0.000 1.346 128 G CA -0.270 44.863 45.100 0.055 0.000 1.058 128 G HN 0.828 nan 8.290 nan 0.000 0.535 129 S N -1.065 114.626 115.700 -0.014 0.000 2.607 129 S HA 0.770 5.240 4.470 -0.000 0.000 0.273 129 S C -1.248 173.312 174.600 -0.067 0.000 1.148 129 S CA -0.913 57.246 58.200 -0.067 0.000 0.833 129 S CB 2.513 65.610 63.200 -0.172 0.000 1.130 129 S HN 0.831 nan 8.310 nan 0.000 0.470 130 N N -0.716 117.942 118.700 -0.070 0.000 2.928 130 N HA 0.374 5.114 4.740 -0.000 0.000 0.247 130 N C -2.164 173.360 175.510 0.024 0.000 1.141 130 N CA -0.295 52.737 53.050 -0.031 0.000 0.977 130 N CB 1.846 40.298 38.487 -0.058 0.000 1.663 130 N HN 0.982 nan 8.380 nan 0.000 0.509 131 C N 3.666 123.025 119.300 0.098 0.000 2.396 131 C HA 0.777 5.237 4.460 -0.000 0.000 0.321 131 C C -0.973 174.042 174.990 0.041 0.000 1.233 131 C CA -0.404 58.675 59.018 0.102 0.000 1.440 131 C CB 0.238 28.099 27.740 0.202 0.000 2.110 131 C HN 0.631 nan 8.230 nan 0.000 0.473 132 R N 3.583 124.095 120.500 0.020 0.000 2.771 132 R HA 0.772 5.112 4.340 -0.000 0.000 0.274 132 R C -1.702 174.592 176.300 -0.010 0.000 0.987 132 R CA -0.732 55.365 56.100 -0.005 0.000 0.908 132 R CB 2.061 32.351 30.300 -0.017 0.000 1.213 132 R HN 0.735 nan 8.270 nan 0.000 0.468 133 L N 1.657 122.868 121.223 -0.020 0.000 2.431 133 L HA 0.640 4.980 4.340 -0.000 0.000 0.266 133 L C -1.563 175.284 176.870 -0.037 0.000 0.978 133 L CA -0.326 54.494 54.840 -0.034 0.000 0.822 133 L CB 1.869 43.904 42.059 -0.040 0.000 1.310 133 L HN 0.591 nan 8.230 nan 0.000 0.409 134 I N 4.445 124.986 120.570 -0.048 0.000 2.468 134 I HA 0.417 4.587 4.170 -0.000 0.000 0.285 134 I C -0.363 175.716 176.117 -0.064 0.000 1.039 134 I CA -0.690 60.583 61.300 -0.047 0.000 1.074 134 I CB 1.561 39.538 38.000 -0.039 0.000 1.228 134 I HN 0.613 nan 8.210 nan 0.000 0.436 135 N N 6.999 125.661 118.700 -0.063 0.000 2.399 135 N HA 0.194 4.934 4.740 -0.000 0.000 0.250 135 N C -1.664 173.804 175.510 -0.070 0.000 1.272 135 N CA -1.438 51.566 53.050 -0.077 0.000 0.928 135 N CB 0.738 39.184 38.487 -0.070 0.000 1.158 135 N HN 0.274 nan 8.380 nan 0.000 0.463 136 P HA -0.116 nan 4.420 nan 0.000 0.219 136 P C 0.014 177.284 177.300 -0.049 0.000 1.146 136 P CA 1.304 64.363 63.100 -0.068 0.000 0.808 136 P CB 0.111 31.769 31.700 -0.070 0.000 0.779 137 D N -1.907 118.466 120.400 -0.044 0.000 2.478 137 D HA 0.113 4.753 4.640 -0.000 0.000 0.274 137 D C 1.893 178.178 176.300 -0.026 0.000 1.234 137 D CA -0.222 53.759 54.000 -0.031 0.000 1.069 137 D CB -0.686 40.098 40.800 -0.026 0.000 1.113 137 D HN -0.050 nan 8.370 nan 0.000 0.571 138 G N -0.207 108.583 108.800 -0.017 0.000 2.574 138 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 138 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 138 G C 0.654 175.545 174.900 -0.014 0.000 1.173 138 G CA 1.861 46.955 45.100 -0.011 0.000 0.772 138 G HN 0.860 nan 8.290 nan 0.000 0.585 139 S N 0.730 116.420 115.700 -0.017 0.000 2.573 139 S HA 0.197 4.667 4.470 -0.000 0.000 0.297 139 S C -0.142 174.447 174.600 -0.019 0.000 1.280 139 S CA 0.158 58.348 58.200 -0.016 0.000 1.061 139 S CB 0.920 64.109 63.200 -0.018 0.000 0.812 139 S HN 0.579 nan 8.310 nan 0.000 0.500 140 E N 0.939 121.132 120.200 -0.011 0.000 2.299 140 E HA 0.747 5.097 4.350 -0.000 0.000 0.260 140 E C -0.682 175.914 176.600 -0.006 0.000 0.944 140 E CA -0.976 55.417 56.400 -0.011 0.000 0.815 140 E CB 2.071 31.769 29.700 -0.004 0.000 1.252 140 E HN 0.642 nan 8.360 nan 0.000 0.418 141 S N -0.827 114.869 115.700 -0.007 0.000 2.565 141 S HA 0.680 5.150 4.470 -0.000 0.000 0.274 141 S C -1.430 173.168 174.600 -0.003 0.000 1.144 141 S CA -0.209 57.991 58.200 -0.000 0.000 0.849 141 S CB 1.665 64.861 63.200 -0.006 0.000 1.103 141 S HN 0.723 nan 8.310 nan 0.000 0.455 142 G N 0.247 109.050 108.800 0.005 0.000 2.623 142 G HA2 0.622 4.582 3.960 -0.000 0.000 0.290 142 G HA3 0.622 4.582 3.960 -0.000 0.000 0.290 142 G C -1.640 173.261 174.900 0.001 0.000 1.437 142 G CA -0.235 44.860 45.100 -0.008 0.000 0.798 142 G HN 1.149 nan 8.290 nan 0.000 0.488 143 C N 0.258 119.549 119.300 -0.015 0.000 2.505 143 C HA 0.730 5.190 4.460 -0.000 0.000 0.342 143 C C 0.892 175.849 174.990 -0.055 0.000 1.121 143 C CA 0.887 59.882 59.018 -0.038 0.000 1.306 143 C CB -0.027 27.651 27.740 -0.104 0.000 1.897 143 C HN 2.571 nan 8.230 nan 0.000 0.446 144 G N 4.574 113.315 108.800 -0.098 0.000 2.367 144 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.295 144 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.295 144 G C 0.528 175.269 174.900 -0.265 0.000 1.019 144 G CA 0.350 45.383 45.100 -0.112 0.000 1.224 144 G HN 1.826 nan 8.290 nan 0.000 0.510 145 G N -1.011 107.307 108.800 -0.802 0.000 4.291 145 G HA2 0.415 4.375 3.960 -0.000 0.000 0.304 145 G HA3 0.415 4.375 3.960 -0.000 0.000 0.304 145 G C 0.643 175.222 174.900 -0.535 0.000 1.264 145 G CA -0.473 44.304 45.100 -0.539 0.000 1.039 145 G HN 0.575 nan 8.290 nan 0.000 0.578 146 W N 0.786 122.091 121.300 0.009 0.000 3.400 146 W HA 0.468 5.128 4.660 0.000 0.000 0.347 146 W C 1.451 177.925 176.519 -0.075 0.000 1.218 146 W CA 0.034 57.362 57.345 -0.027 0.000 1.837 146 W CB 0.396 29.837 29.460 -0.031 0.000 1.067 146 W HN 0.577 nan 8.180 nan 0.000 0.701 147 G N 1.692 110.522 108.800 0.050 0.000 2.750 147 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.228 147 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.228 147 G C 0.723 175.585 174.900 -0.064 0.000 1.367 147 G CA 0.129 45.214 45.100 -0.026 0.000 0.871 147 G HN 0.489 nan 8.290 nan 0.000 0.560 148 H N -0.799 118.104 119.070 -0.278 0.000 2.470 148 H HA 0.131 4.687 4.556 0.000 0.000 0.289 148 H C 2.391 177.519 175.328 -0.332 0.000 1.033 148 H CA 1.583 57.318 56.048 -0.523 0.000 1.331 148 H CB -0.203 28.839 29.762 -1.200 0.000 1.414 148 H HN 0.392 nan 8.280 nan 0.000 0.545 149 M N -0.115 119.077 119.600 -0.680 0.000 2.562 149 M HA 0.077 4.557 4.480 -0.000 0.000 0.257 149 M C 0.969 177.156 176.300 -0.187 0.000 1.099 149 M CA 0.626 55.666 55.300 -0.434 0.000 1.099 149 M CB -0.031 32.302 32.600 -0.444 0.000 1.427 149 M HN 0.281 nan 8.290 nan 0.000 0.489 150 M N -1.759 117.779 119.600 -0.103 0.000 2.241 150 M HA 0.289 4.769 4.480 -0.000 0.000 0.374 150 M C 0.775 177.120 176.300 0.076 0.000 0.922 150 M CA 0.307 55.596 55.300 -0.019 0.000 1.031 150 M CB 1.334 33.919 32.600 -0.025 0.000 1.864 150 M HN 0.267 nan 8.290 nan 0.000 0.636 151 G N -0.410 108.453 108.800 0.106 0.000 2.693 151 G HA2 0.084 4.044 3.960 -0.000 0.000 0.119 151 G HA3 0.084 4.044 3.960 -0.000 0.000 0.119 151 G C -0.867 174.140 174.900 0.179 0.000 1.063 151 G CA 0.100 45.301 45.100 0.167 0.000 1.405 151 G HN 0.041 nan 8.290 nan 0.000 0.626 152 D N 1.240 121.729 120.400 0.147 0.000 2.772 152 D HA -0.098 4.542 4.640 -0.000 0.000 0.233 152 D C 0.065 176.395 176.300 0.049 0.000 1.143 152 D CA 1.442 55.510 54.000 0.114 0.000 0.700 152 D CB -0.818 40.067 40.800 0.141 0.000 1.076 152 D HN 0.500 nan 8.370 nan 0.000 0.430 153 E N -0.207 119.945 120.200 -0.079 0.000 2.366 153 E HA 0.421 4.771 4.350 -0.000 0.000 0.266 153 E C 1.641 177.852 176.600 -0.649 0.000 1.015 153 E CA 0.953 56.977 56.400 -0.626 0.000 0.906 153 E CB 0.432 29.837 29.700 -0.492 0.000 0.979 153 E HN 0.314 nan 8.360 nan 0.000 0.443 154 G N 2.337 110.600 108.800 -0.895 0.000 2.157 154 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.239 154 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.239 154 G C 0.389 175.154 174.900 -0.225 0.000 0.982 154 G CA 0.261 45.050 45.100 -0.519 0.000 0.650 154 G HN 0.714 nan 8.290 nan 0.000 0.527 155 S N -0.486 115.193 115.700 -0.035 0.000 2.707 155 S HA 0.815 5.285 4.470 -0.000 0.000 0.276 155 S C 1.809 176.478 174.600 0.114 0.000 1.179 155 S CA 0.402 58.626 58.200 0.040 0.000 0.992 155 S CB 1.730 65.005 63.200 0.125 0.000 1.030 155 S HN 1.621 nan 8.310 nan 0.000 0.554 156 A N 0.373 123.249 122.820 0.093 0.000 1.908 156 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 156 A C 1.952 179.648 177.584 0.186 0.000 1.181 156 A CA 1.842 53.935 52.037 0.092 0.000 0.627 156 A CB -1.620 17.431 19.000 0.085 0.000 0.818 156 A HN 1.010 nan 8.150 nan 0.000 0.445 157 Y N -1.406 119.009 120.300 0.192 0.000 2.081 157 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 157 Y C 2.250 178.365 175.900 0.358 0.000 1.163 157 Y CA 2.401 60.694 58.100 0.320 0.000 1.135 157 Y CB -0.587 38.050 38.460 0.295 0.000 0.970 157 Y HN 0.519 nan 8.280 nan 0.000 0.498 158 W N 0.785 122.253 121.300 0.279 0.000 2.335 158 W HA -0.267 4.393 4.660 -0.000 0.000 0.311 158 W C 2.190 178.727 176.519 0.029 0.000 1.213 158 W CA 2.660 60.102 57.345 0.163 0.000 1.274 158 W CB -0.569 28.956 29.460 0.109 0.000 1.148 158 W HN 0.144 nan 8.180 nan 0.000 0.498 159 I N 0.639 121.328 120.570 0.198 0.000 2.194 159 I HA -0.389 3.781 4.170 -0.000 0.000 0.246 159 I C 2.585 178.561 176.117 -0.236 0.000 1.093 159 I CA 1.705 62.924 61.300 -0.135 0.000 1.355 159 I CB -1.035 36.777 38.000 -0.313 0.000 1.046 159 I HN 0.137 nan 8.210 nan 0.000 0.413 160 A N -0.256 122.471 122.820 -0.155 0.000 1.902 160 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 160 A C 2.348 179.864 177.584 -0.112 0.000 1.181 160 A CA 1.806 53.743 52.037 -0.166 0.000 0.623 160 A CB -0.948 17.916 19.000 -0.226 0.000 0.818 160 A HN 0.540 nan 8.150 nan 0.000 0.443 161 H N -0.573 118.400 119.070 -0.160 0.000 2.357 161 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 161 H C 1.953 177.130 175.328 -0.251 0.000 1.082 161 H CA 1.745 57.723 56.048 -0.117 0.000 1.342 161 H CB -0.079 29.544 29.762 -0.232 0.000 1.389 161 H HN 0.408 nan 8.280 nan 0.000 0.511 162 Q N 0.577 120.194 119.800 -0.305 0.000 2.096 162 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 162 Q C 2.521 178.385 176.000 -0.227 0.000 0.982 162 Q CA 1.217 56.791 55.803 -0.381 0.000 0.850 162 Q CB -0.625 27.695 28.738 -0.697 0.000 0.901 162 Q HN 0.551 nan 8.270 nan 0.000 0.422 163 A N 0.927 123.639 122.820 -0.180 0.000 1.873 163 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 163 A C 2.309 179.887 177.584 -0.010 0.000 1.193 163 A CA 2.454 54.461 52.037 -0.051 0.000 0.629 163 A CB -1.050 17.937 19.000 -0.022 0.000 0.826 163 A HN 0.327 nan 8.150 nan 0.000 0.447 164 V N -1.409 118.460 119.914 -0.075 0.000 2.548 164 V HA -0.109 4.011 4.120 -0.000 0.000 0.249 164 V C 2.224 178.170 176.094 -0.245 0.000 1.055 164 V CA 2.749 64.955 62.300 -0.158 0.000 1.065 164 V CB -0.712 30.931 31.823 -0.301 0.000 0.681 164 V HN 0.420 nan 8.190 nan 0.000 0.462 165 K N 1.005 121.186 120.400 -0.364 0.000 2.103 165 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 165 K C 1.809 178.373 176.600 -0.060 0.000 1.048 165 K CA 2.324 58.435 56.287 -0.293 0.000 0.930 165 K CB -0.817 31.490 32.500 -0.322 0.000 0.716 165 K HN 0.647 nan 8.250 nan 0.000 0.444 166 I N 0.070 120.615 120.570 -0.041 0.000 2.353 166 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 166 I C 2.152 178.300 176.117 0.052 0.000 1.119 166 I CA 1.042 62.349 61.300 0.013 0.000 1.417 166 I CB -0.203 37.804 38.000 0.012 0.000 1.078 166 I HN 0.113 nan 8.210 nan 0.000 0.421 167 V N -0.721 119.243 119.914 0.083 0.000 2.453 167 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 167 V C 2.266 178.446 176.094 0.143 0.000 1.048 167 V CA 1.353 63.708 62.300 0.091 0.000 1.049 167 V CB -0.674 31.173 31.823 0.041 0.000 0.672 167 V HN 0.249 nan 8.190 nan 0.000 0.457 168 F N 1.212 121.132 119.950 -0.050 0.000 2.095 168 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 168 F C 2.441 178.232 175.800 -0.015 0.000 1.104 168 F CA 2.146 60.129 58.000 -0.027 0.000 1.232 168 F CB -0.306 38.670 39.000 -0.040 0.000 0.987 168 F HN 0.222 nan 8.300 nan 0.000 0.475 169 D N -0.709 119.794 120.400 0.173 0.000 2.178 169 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 169 D C 2.274 178.601 176.300 0.045 0.000 0.980 169 D CA 1.262 55.315 54.000 0.088 0.000 0.842 169 D CB -0.538 40.301 40.800 0.065 0.000 0.948 169 D HN 0.144 nan 8.370 nan 0.000 0.472 170 S N 0.003 115.725 115.700 0.037 0.000 2.338 170 S HA -0.095 4.375 4.470 -0.000 0.000 0.218 170 S C 2.121 176.722 174.600 0.003 0.000 1.032 170 S CA 0.658 58.865 58.200 0.012 0.000 0.999 170 S CB -0.316 62.889 63.200 0.008 0.000 0.905 170 S HN 0.166 nan 8.310 nan 0.000 0.439 171 I N 1.609 122.175 120.570 -0.006 0.000 2.264 171 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 171 I C 2.103 178.206 176.117 -0.024 0.000 1.111 171 I CA 1.471 62.756 61.300 -0.024 0.000 1.382 171 I CB -0.409 37.556 38.000 -0.058 0.000 1.060 171 I HN 0.285 nan 8.210 nan 0.000 0.418 172 D N 0.606 120.995 120.400 -0.018 0.000 2.264 172 D HA -0.178 4.462 4.640 -0.000 0.000 0.208 172 D C 0.948 177.250 176.300 0.002 0.000 0.966 172 D CA 0.690 54.686 54.000 -0.007 0.000 0.864 172 D CB -0.298 40.512 40.800 0.017 0.000 0.933 172 D HN 0.362 nan 8.370 nan 0.000 0.499 173 N N -0.805 117.897 118.700 0.004 0.000 2.776 173 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 173 N C 0.724 176.240 175.510 0.010 0.000 1.111 173 N CA -0.078 52.974 53.050 0.004 0.000 0.711 173 N CB -0.959 37.528 38.487 0.000 0.000 1.065 173 N HN 0.123 nan 8.380 nan 0.000 0.556 174 L N 0.551 121.785 121.223 0.019 0.000 2.307 174 L HA 0.346 4.686 4.340 -0.000 0.000 0.211 174 L C 0.584 177.466 176.870 0.021 0.000 1.099 174 L CA 1.685 56.540 54.840 0.024 0.000 0.816 174 L CB 0.188 42.269 42.059 0.036 0.000 0.952 174 L HN 0.307 nan 8.230 nan 0.000 0.455 175 E N -0.993 119.218 120.200 0.018 0.000 2.363 175 E HA 0.530 4.880 4.350 -0.000 0.000 0.281 175 E C -1.434 175.164 176.600 -0.003 0.000 0.953 175 E CA -0.449 55.956 56.400 0.010 0.000 0.778 175 E CB 1.743 31.454 29.700 0.018 0.000 1.220 175 E HN 0.098 nan 8.360 nan 0.000 0.431 176 A N 2.236 125.045 122.820 -0.018 0.000 2.409 176 A HA 0.626 4.946 4.320 -0.000 0.000 0.267 176 A C 0.224 177.771 177.584 -0.062 0.000 1.127 176 A CA 0.282 52.297 52.037 -0.037 0.000 0.795 176 A CB 0.509 19.483 19.000 -0.044 0.000 1.061 176 A HN 0.608 nan 8.150 nan 0.000 0.502 177 A N 4.033 126.812 122.820 -0.068 0.000 2.520 177 A HA 0.459 4.779 4.320 -0.000 0.000 0.235 177 A C -1.039 176.416 177.584 -0.214 0.000 1.065 177 A CA -0.631 51.340 52.037 -0.110 0.000 0.764 177 A CB -0.348 18.611 19.000 -0.067 0.000 1.002 177 A HN 0.673 nan 8.150 nan 0.000 0.502 178 P HA 0.035 nan 4.420 nan 0.000 0.225 178 P C 0.013 176.760 177.300 -0.923 0.000 1.156 178 P CA 1.301 63.997 63.100 -0.674 0.000 0.787 178 P CB 0.146 31.206 31.700 -1.066 0.000 0.802 179 H N -2.518 116.429 119.070 -0.205 0.000 3.017 179 H HA 0.118 4.674 4.556 0.000 0.000 0.346 179 H C -0.630 174.657 175.328 -0.068 0.000 1.286 179 H CA -0.884 55.094 56.048 -0.115 0.000 1.120 179 H CB 0.647 30.349 29.762 -0.101 0.000 1.860 179 H HN -0.106 nan 8.280 nan 0.000 0.542 180 D N 0.799 121.256 120.400 0.094 0.000 2.515 180 D HA -0.089 4.551 4.640 -0.000 0.000 0.232 180 D C 0.796 177.132 176.300 0.060 0.000 1.157 180 D CA 0.243 54.277 54.000 0.056 0.000 0.871 180 D CB 0.845 41.677 40.800 0.054 0.000 1.200 180 D HN 0.306 nan 8.370 nan 0.000 0.466 181 I N 2.762 123.359 120.570 0.045 0.000 3.645 181 I HA -0.001 4.169 4.170 -0.000 0.000 0.300 181 I C 2.209 178.357 176.117 0.051 0.000 1.260 181 I CA 0.388 61.714 61.300 0.042 0.000 1.365 181 I CB -0.829 37.183 38.000 0.020 0.000 1.077 181 I HN 0.530 nan 8.210 nan 0.000 0.439 182 G N 0.848 109.686 108.800 0.063 0.000 2.628 182 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.217 182 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.217 182 G C 1.696 176.645 174.900 0.081 0.000 1.240 182 G CA 1.211 46.351 45.100 0.067 0.000 0.792 182 G HN 0.343 nan 8.290 nan 0.000 0.593 183 Y N 0.889 121.191 120.300 0.004 0.000 2.114 183 Y HA -0.178 4.372 4.550 -0.000 0.000 0.282 183 Y C 3.028 178.937 175.900 0.015 0.000 1.165 183 Y CA 2.077 60.180 58.100 0.004 0.000 1.148 183 Y CB -0.293 38.163 38.460 -0.007 0.000 0.972 183 Y HN 0.048 nan 8.280 nan 0.000 0.504 184 V N 0.596 120.627 119.914 0.195 0.000 2.358 184 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 184 V C 2.339 178.448 176.094 0.024 0.000 1.047 184 V CA 2.196 64.588 62.300 0.153 0.000 1.035 184 V CB -0.711 31.201 31.823 0.149 0.000 0.658 184 V HN 0.352 nan 8.190 nan 0.000 0.452 185 K N 0.160 120.519 120.400 -0.068 0.000 2.009 185 K HA -0.307 4.013 4.320 -0.000 0.000 0.210 185 K C 2.300 178.674 176.600 -0.376 0.000 1.049 185 K CA 2.273 58.388 56.287 -0.287 0.000 0.929 185 K CB -0.216 32.163 32.500 -0.202 0.000 0.714 185 K HN 0.470 nan 8.250 nan 0.000 0.440 186 Q N -0.158 119.553 119.800 -0.149 0.000 2.084 186 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 186 Q C 1.916 177.884 176.000 -0.053 0.000 0.978 186 Q CA 1.786 57.555 55.803 -0.057 0.000 0.844 186 Q CB -0.235 28.462 28.738 -0.069 0.000 0.898 186 Q HN 0.479 nan 8.270 nan 0.000 0.426 187 A N 0.686 123.431 122.820 -0.126 0.000 1.865 187 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 187 A C 2.084 179.742 177.584 0.124 0.000 1.191 187 A CA 1.766 53.810 52.037 0.011 0.000 0.623 187 A CB -0.799 18.234 19.000 0.054 0.000 0.826 187 A HN 0.614 nan 8.150 nan 0.000 0.444 188 M N -1.168 118.426 119.600 -0.009 0.000 2.399 188 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 188 M C 2.107 178.432 176.300 0.041 0.000 1.067 188 M CA 2.449 57.590 55.300 -0.264 0.000 1.084 188 M CB -0.461 31.936 32.600 -0.339 0.000 1.252 188 M HN 0.506 nan 8.290 nan 0.000 0.454 189 F N -1.221 118.775 119.950 0.078 0.000 2.087 189 F HA -0.385 4.142 4.527 -0.000 0.000 0.299 189 F C 2.735 178.582 175.800 0.079 0.000 1.100 189 F CA 1.578 59.626 58.000 0.081 0.000 1.226 189 F CB -0.909 38.128 39.000 0.062 0.000 0.983 189 F HN 0.447 nan 8.300 nan 0.000 0.479 190 H N -0.886 118.295 119.070 0.186 0.000 2.321 190 H HA -0.245 4.311 4.556 0.000 0.000 0.300 190 H C 2.246 177.596 175.328 0.036 0.000 1.087 190 H CA 2.201 58.304 56.048 0.091 0.000 1.319 190 H CB -0.594 29.200 29.762 0.053 0.000 1.379 190 H HN 0.311 nan 8.280 nan 0.000 0.501 191 Y N 0.604 120.845 120.300 -0.098 0.000 2.097 191 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 191 Y C 1.903 177.504 175.900 -0.499 0.000 1.152 191 Y CA 2.026 59.923 58.100 -0.339 0.000 1.136 191 Y CB -0.710 37.435 38.460 -0.525 0.000 0.975 191 Y HN 0.076 nan 8.280 nan 0.000 0.498 192 F N 0.319 120.127 119.950 -0.236 0.000 2.811 192 F HA 0.083 4.610 4.527 0.000 0.000 0.301 192 F C 0.735 176.374 175.800 -0.268 0.000 1.151 192 F CA 0.681 58.413 58.000 -0.445 0.000 1.412 192 F CB -0.545 38.120 39.000 -0.559 0.000 1.113 192 F HN 0.013 nan 8.300 nan 0.000 0.579 193 Q N 0.186 119.962 119.800 -0.040 0.000 2.460 193 Q HA -0.136 4.204 4.340 -0.000 0.000 0.311 193 Q C -1.016 175.021 176.000 0.062 0.000 1.396 193 Q CA 0.457 56.235 55.803 -0.041 0.000 0.838 193 Q CB -1.844 26.842 28.738 -0.086 0.000 1.140 193 Q HN 0.298 nan 8.270 nan 0.000 0.415 194 V N -4.474 115.502 119.914 0.103 0.000 2.971 194 V HA 0.625 4.745 4.120 -0.000 0.000 0.309 194 V C -2.134 173.913 176.094 -0.079 0.000 1.130 194 V CA -1.528 60.812 62.300 0.067 0.000 0.964 194 V CB 1.974 33.890 31.823 0.154 0.000 1.029 194 V HN -0.037 nan 8.190 nan 0.000 0.427 195 P HA 0.119 nan 4.420 nan 0.000 0.224 195 P C -0.273 176.440 177.300 -0.978 0.000 1.157 195 P CA 1.196 64.038 63.100 -0.430 0.000 0.799 195 P CB 0.130 31.683 31.700 -0.244 0.000 0.809 196 D N -3.068 116.896 120.400 -0.727 0.000 2.664 196 D HA 0.237 4.877 4.640 -0.000 0.000 0.292 196 D C 0.986 177.219 176.300 -0.111 0.000 1.214 196 D CA -0.938 52.675 54.000 -0.644 0.000 0.932 196 D CB 0.540 41.148 40.800 -0.320 0.000 1.420 196 D HN -0.359 nan 8.370 nan 0.000 0.471 197 R N -0.671 119.831 120.500 0.004 0.000 2.105 197 R HA 0.014 4.354 4.340 -0.000 0.000 0.239 197 R C 1.960 178.311 176.300 0.084 0.000 1.135 197 R CA 0.989 57.078 56.100 -0.018 0.000 0.967 197 R CB -0.585 29.404 30.300 -0.518 0.000 0.861 197 R HN 0.395 nan 8.270 nan 0.000 0.442 198 L N -0.339 120.899 121.223 0.026 0.000 2.042 198 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 198 L C 2.571 179.499 176.870 0.097 0.000 1.076 198 L CA 1.532 56.410 54.840 0.064 0.000 0.749 198 L CB -0.727 41.344 42.059 0.019 0.000 0.893 198 L HN 0.354 nan 8.230 nan 0.000 0.432 199 G N -0.087 108.759 108.800 0.076 0.000 2.450 199 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 199 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 199 G C 1.485 176.510 174.900 0.208 0.000 1.130 199 G CA 0.839 46.008 45.100 0.114 0.000 0.760 199 G HN 0.286 nan 8.290 nan 0.000 0.557 200 I N 0.427 121.127 120.570 0.217 0.000 2.439 200 I HA -0.015 4.155 4.170 -0.000 0.000 0.251 200 I C 2.629 178.814 176.117 0.113 0.000 1.139 200 I CA 0.396 61.789 61.300 0.154 0.000 1.438 200 I CB -0.110 37.982 38.000 0.154 0.000 1.085 200 I HN 0.110 nan 8.210 nan 0.000 0.427 201 L N 0.108 121.428 121.223 0.161 0.000 2.043 201 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 201 L C 2.816 179.730 176.870 0.072 0.000 1.075 201 L CA 2.170 57.089 54.840 0.132 0.000 0.752 201 L CB -1.297 40.912 42.059 0.251 0.000 0.891 201 L HN 0.469 nan 8.230 nan 0.000 0.432 202 T N -3.686 110.919 114.554 0.085 0.000 2.665 202 T HA -0.296 4.054 4.350 -0.000 0.000 0.268 202 T C 1.750 176.418 174.700 -0.054 0.000 1.035 202 T CA 1.539 63.645 62.100 0.009 0.000 1.151 202 T CB -0.707 68.125 68.868 -0.060 0.000 0.862 202 T HN 0.410 nan 8.240 nan 0.000 0.438 203 H N 0.716 119.796 119.070 0.015 0.000 2.545 203 H HA 0.201 4.757 4.556 0.000 0.000 0.282 203 H C 2.026 177.394 175.328 0.067 0.000 1.020 203 H CA 0.988 57.074 56.048 0.063 0.000 1.243 203 H CB 0.043 29.840 29.762 0.060 0.000 1.377 203 H HN 0.408 nan 8.280 nan 0.000 0.581 204 L N -1.038 120.116 121.223 -0.116 0.000 2.357 204 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 204 L C 1.035 177.511 176.870 -0.655 0.000 1.075 204 L CA 0.527 55.033 54.840 -0.556 0.000 0.830 204 L CB 0.188 41.559 42.059 -1.147 0.000 0.996 204 L HN 0.158 nan 8.230 nan 0.000 0.467 205 Y N -1.634 118.687 120.300 0.034 0.000 2.448 205 Y HA 0.235 4.785 4.550 0.000 0.000 0.257 205 Y C 2.058 177.986 175.900 0.047 0.000 1.089 205 Y CA -0.591 57.516 58.100 0.012 0.000 1.245 205 Y CB 0.258 38.711 38.460 -0.012 0.000 1.282 205 Y HN -0.105 nan 8.280 nan 0.000 0.529 206 R N 0.024 120.620 120.500 0.159 0.000 2.055 206 R HA 0.092 4.432 4.340 -0.000 0.000 0.190 206 R C 1.099 177.458 176.300 0.098 0.000 1.443 206 R CA 0.599 56.764 56.100 0.109 0.000 1.188 206 R CB -0.345 29.994 30.300 0.064 0.000 1.068 206 R HN 0.063 nan 8.270 nan 0.000 0.475 207 D N 1.621 122.055 120.400 0.057 0.000 2.156 207 D HA -0.206 4.434 4.640 -0.000 0.000 0.190 207 D C 0.498 176.887 176.300 0.147 0.000 0.998 207 D CA 0.994 55.028 54.000 0.057 0.000 0.842 207 D CB -0.456 40.331 40.800 -0.022 0.000 0.974 207 D HN -0.026 nan 8.370 nan 0.000 0.447 208 F N 1.455 121.419 119.950 0.023 0.000 1.934 208 F HA -0.244 4.283 4.527 -0.000 0.000 0.146 208 F C -0.089 175.753 175.800 0.070 0.000 0.987 208 F CA -0.015 58.008 58.000 0.037 0.000 0.618 208 F CB -0.170 38.826 39.000 -0.008 0.000 0.785 208 F HN -0.111 nan 8.300 nan 0.000 0.747 209 D N 5.688 125.752 120.400 -0.560 0.000 2.438 209 D HA 0.142 4.782 4.640 -0.000 0.000 0.257 209 D C 0.934 176.838 176.300 -0.659 0.000 1.148 209 D CA -0.358 53.383 54.000 -0.433 0.000 0.902 209 D CB 0.992 41.739 40.800 -0.089 0.000 1.062 209 D HN 0.682 nan 8.370 nan 0.000 0.518 210 K N 2.253 122.091 120.400 -0.936 0.000 2.103 210 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 210 K C 1.804 178.355 176.600 -0.082 0.000 1.048 210 K CA 1.431 57.360 56.287 -0.597 0.000 0.930 210 K CB -0.130 32.103 32.500 -0.446 0.000 0.716 210 K HN 0.476 nan 8.250 nan 0.000 0.444 211 C N 1.027 120.279 119.300 -0.081 0.000 2.413 211 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 211 C C 2.794 177.842 174.990 0.097 0.000 1.228 211 C CA 1.041 60.075 59.018 0.026 0.000 1.731 211 C CB -0.957 26.787 27.740 0.005 0.000 2.042 211 C HN 0.544 nan 8.230 nan 0.000 0.468 212 R N -0.985 119.565 120.500 0.085 0.000 2.083 212 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 212 R C 2.185 178.675 176.300 0.318 0.000 1.137 212 R CA 2.194 58.385 56.100 0.151 0.000 0.951 212 R CB -0.927 29.424 30.300 0.085 0.000 0.851 212 R HN 0.687 nan 8.270 nan 0.000 0.434 213 F N 0.757 120.845 119.950 0.230 0.000 2.095 213 F HA -0.200 4.327 4.527 0.000 0.000 0.298 213 F C 2.256 178.217 175.800 0.269 0.000 1.104 213 F CA 1.823 60.052 58.000 0.382 0.000 1.232 213 F CB -0.336 38.877 39.000 0.354 0.000 0.987 213 F HN 0.073 nan 8.300 nan 0.000 0.475 214 A N -0.066 122.990 122.820 0.393 0.000 2.015 214 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 214 A C 2.425 180.070 177.584 0.102 0.000 1.163 214 A CA 1.288 53.477 52.037 0.254 0.000 0.646 214 A CB -1.748 17.428 19.000 0.294 0.000 0.806 214 A HN 0.502 nan 8.150 nan 0.000 0.448 215 G N -0.921 107.951 108.800 0.121 0.000 2.442 215 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 215 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 215 G C 1.325 176.137 174.900 -0.147 0.000 1.141 215 G CA 1.122 46.273 45.100 0.085 0.000 0.763 215 G HN 0.462 nan 8.290 nan 0.000 0.554 216 F N 1.337 120.915 119.950 -0.620 0.000 2.225 216 F HA -0.183 4.344 4.527 -0.000 0.000 0.302 216 F C 2.587 178.089 175.800 -0.496 0.000 1.068 216 F CA 0.669 58.051 58.000 -1.029 0.000 1.327 216 F CB -0.854 37.587 39.000 -0.932 0.000 1.043 216 F HN 0.272 nan 8.300 nan 0.000 0.506 217 C N 1.234 120.330 119.300 -0.341 0.000 2.401 217 C HA -0.236 4.224 4.460 -0.000 0.000 0.276 217 C C 2.993 177.884 174.990 -0.164 0.000 1.233 217 C CA 1.656 60.525 59.018 -0.249 0.000 1.753 217 C CB -1.261 26.429 27.740 -0.084 0.000 2.029 217 C HN 0.539 nan 8.230 nan 0.000 0.478 218 R N 0.271 120.686 120.500 -0.142 0.000 2.105 218 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 218 R C 2.291 178.512 176.300 -0.133 0.000 1.135 218 R CA 1.491 57.538 56.100 -0.088 0.000 0.967 218 R CB -0.167 30.107 30.300 -0.043 0.000 0.861 218 R HN 0.558 nan 8.270 nan 0.000 0.442 219 K N 0.299 120.547 120.400 -0.254 0.000 2.103 219 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 219 K C 2.015 178.503 176.600 -0.188 0.000 1.052 219 K CA 0.990 57.157 56.287 -0.199 0.000 0.945 219 K CB -0.200 32.190 32.500 -0.184 0.000 0.722 219 K HN 0.118 nan 8.250 nan 0.000 0.443 220 I N 1.823 122.186 120.570 -0.345 0.000 2.179 220 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 220 I C 2.458 178.570 176.117 -0.007 0.000 1.088 220 I CA 1.310 62.526 61.300 -0.139 0.000 1.357 220 I CB -0.786 37.127 38.000 -0.145 0.000 1.051 220 I HN 0.068 nan 8.210 nan 0.000 0.409 221 A N -0.031 122.777 122.820 -0.019 0.000 1.892 221 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 221 A C 2.299 179.722 177.584 -0.269 0.000 1.188 221 A CA 2.171 53.998 52.037 -0.351 0.000 0.631 221 A CB -0.790 18.072 19.000 -0.230 0.000 0.822 221 A HN 0.497 nan 8.150 nan 0.000 0.447 222 E N -1.047 119.068 120.200 -0.143 0.000 2.051 222 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 222 E C 2.199 178.725 176.600 -0.124 0.000 0.991 222 E CA 0.820 57.161 56.400 -0.099 0.000 0.799 222 E CB -0.414 29.273 29.700 -0.021 0.000 0.748 222 E HN 0.610 nan 8.360 nan 0.000 0.449 223 G N 0.836 109.572 108.800 -0.107 0.000 2.442 223 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 223 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 223 G C 1.621 176.284 174.900 -0.395 0.000 1.141 223 G CA 0.887 45.762 45.100 -0.375 0.000 0.763 223 G HN 0.348 nan 8.290 nan 0.000 0.554 224 A N 0.021 122.673 122.820 -0.279 0.000 1.897 224 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 224 A C 2.292 179.720 177.584 -0.261 0.000 1.181 224 A CA 2.050 53.926 52.037 -0.268 0.000 0.620 224 A CB -0.415 18.394 19.000 -0.319 0.000 0.821 224 A HN 0.369 nan 8.150 nan 0.000 0.443 225 Q N -0.139 119.506 119.800 -0.259 0.000 2.135 225 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 225 Q C 1.637 177.536 176.000 -0.169 0.000 0.981 225 Q CA 1.741 57.422 55.803 -0.203 0.000 0.856 225 Q CB -0.156 28.477 28.738 -0.175 0.000 0.902 225 Q HN 0.659 nan 8.270 nan 0.000 0.425 226 Q N -1.298 118.391 119.800 -0.185 0.000 2.373 226 Q HA 0.179 4.519 4.340 -0.000 0.000 0.206 226 Q C 0.625 176.511 176.000 -0.190 0.000 0.942 226 Q CA 0.706 56.409 55.803 -0.166 0.000 0.953 226 Q CB 0.508 29.148 28.738 -0.162 0.000 1.022 226 Q HN 0.531 nan 8.270 nan 0.000 0.502 227 G N 2.096 110.775 108.800 -0.201 0.000 2.136 227 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.242 227 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.242 227 G C -0.259 174.518 174.900 -0.204 0.000 0.989 227 G CA 0.224 45.217 45.100 -0.177 0.000 0.682 227 G HN 0.461 nan 8.290 nan 0.000 0.522 228 D N 0.476 120.700 120.400 -0.294 0.000 2.363 228 D HA 0.414 5.054 4.640 -0.000 0.000 0.263 228 D C -0.020 176.156 176.300 -0.206 0.000 1.258 228 D CA -1.350 52.474 54.000 -0.294 0.000 0.907 228 D CB 0.872 41.366 40.800 -0.510 0.000 1.107 228 D HN 0.149 nan 8.370 nan 0.000 0.495 229 P HA -0.190 nan 4.420 nan 0.000 0.215 229 P C 1.457 178.596 177.300 -0.269 0.000 1.157 229 P CA 0.440 63.370 63.100 -0.284 0.000 0.874 229 P CB 0.094 31.593 31.700 -0.335 0.000 0.790 230 L N -0.388 120.774 121.223 -0.102 0.000 2.012 230 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 230 L C 2.173 179.104 176.870 0.102 0.000 1.073 230 L CA 2.084 56.958 54.840 0.056 0.000 0.748 230 L CB -1.509 40.605 42.059 0.093 0.000 0.891 230 L HN -0.115 nan 8.230 nan 0.000 0.431 231 S N -0.334 115.382 115.700 0.027 0.000 2.359 231 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 231 S C 1.931 176.598 174.600 0.111 0.000 1.035 231 S CA 1.441 59.675 58.200 0.057 0.000 1.018 231 S CB -0.399 62.774 63.200 -0.046 0.000 0.876 231 S HN 0.473 nan 8.310 nan 0.000 0.448 232 R N -0.210 120.291 120.500 0.003 0.000 2.091 232 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 232 R C 2.237 178.591 176.300 0.090 0.000 1.136 232 R CA 1.637 57.737 56.100 0.000 0.000 0.959 232 R CB -0.610 29.639 30.300 -0.085 0.000 0.856 232 R HN 0.536 nan 8.270 nan 0.000 0.437 233 Y N 1.817 122.101 120.300 -0.026 0.000 2.128 233 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 233 Y C 2.086 178.043 175.900 0.096 0.000 1.154 233 Y CA 1.586 59.716 58.100 0.050 0.000 1.149 233 Y CB -0.273 38.262 38.460 0.124 0.000 0.976 233 Y HN -0.096 nan 8.280 nan 0.000 0.505 234 I N -0.948 119.700 120.570 0.131 0.000 2.208 234 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 234 I C 1.909 177.982 176.117 -0.074 0.000 1.097 234 I CA 1.472 62.762 61.300 -0.017 0.000 1.363 234 I CB -0.582 37.401 38.000 -0.028 0.000 1.051 234 I HN 0.142 nan 8.210 nan 0.000 0.413 235 F N 0.731 120.650 119.950 -0.051 0.000 2.293 235 F HA -0.123 4.404 4.527 0.000 0.000 0.300 235 F C 2.621 178.367 175.800 -0.090 0.000 1.086 235 F CA 1.065 59.027 58.000 -0.063 0.000 1.375 235 F CB -0.313 38.628 39.000 -0.099 0.000 1.045 235 F HN -0.140 nan 8.300 nan 0.000 0.516 236 R N 0.689 121.205 120.500 0.027 0.000 2.066 236 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 236 R C 2.169 178.422 176.300 -0.079 0.000 1.131 236 R CA 1.213 57.285 56.100 -0.047 0.000 0.955 236 R CB -0.129 30.121 30.300 -0.083 0.000 0.851 236 R HN -0.060 nan 8.270 nan 0.000 0.432 237 K N -0.192 120.123 120.400 -0.141 0.000 2.148 237 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 237 K C 1.928 178.503 176.600 -0.042 0.000 1.050 237 K CA 1.244 57.495 56.287 -0.060 0.000 0.942 237 K CB -0.268 32.230 32.500 -0.005 0.000 0.724 237 K HN 0.220 nan 8.250 nan 0.000 0.446 238 A N 1.402 124.213 122.820 -0.014 0.000 1.969 238 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 238 A C 2.490 179.965 177.584 -0.182 0.000 1.169 238 A CA 1.821 53.727 52.037 -0.219 0.000 0.635 238 A CB -1.022 17.879 19.000 -0.166 0.000 0.810 238 A HN 0.365 nan 8.150 nan 0.000 0.445 239 G N -0.204 108.559 108.800 -0.061 0.000 2.440 239 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 239 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 239 G C 1.423 176.387 174.900 0.106 0.000 1.154 239 G CA 1.016 46.155 45.100 0.064 0.000 0.767 239 G HN 0.666 nan 8.290 nan 0.000 0.552 240 E N -0.336 119.866 120.200 0.003 0.000 2.047 240 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 240 E C 2.657 179.233 176.600 -0.040 0.000 0.987 240 E CA 0.864 57.254 56.400 -0.017 0.000 0.799 240 E CB -0.172 29.511 29.700 -0.028 0.000 0.752 240 E HN 0.231 nan 8.360 nan 0.000 0.449 241 M N 0.510 120.028 119.600 -0.137 0.000 2.117 241 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 241 M C 2.336 178.629 176.300 -0.012 0.000 1.065 241 M CA 1.333 56.529 55.300 -0.173 0.000 1.114 241 M CB -0.822 31.450 32.600 -0.546 0.000 1.361 241 M HN 0.147 nan 8.290 nan 0.000 0.408 242 L N -1.003 120.186 121.223 -0.057 0.000 2.056 242 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 242 L C 2.557 179.592 176.870 0.275 0.000 1.078 242 L CA 1.289 56.158 54.840 0.048 0.000 0.749 242 L CB -1.258 40.832 42.059 0.052 0.000 0.901 242 L HN 0.373 nan 8.230 nan 0.000 0.433 243 G N -0.387 108.534 108.800 0.202 0.000 2.422 243 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 243 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 243 G C 1.732 176.586 174.900 -0.077 0.000 1.146 243 G CA 0.314 45.290 45.100 -0.207 0.000 0.769 243 G HN 0.244 nan 8.290 nan 0.000 0.547 244 R N -0.606 119.904 120.500 0.015 0.000 2.115 244 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 244 R C 2.252 178.582 176.300 0.051 0.000 1.111 244 R CA 1.182 57.293 56.100 0.018 0.000 0.976 244 R CB -0.447 29.855 30.300 0.004 0.000 0.870 244 R HN 0.434 nan 8.270 nan 0.000 0.445 245 H N 0.650 119.712 119.070 -0.014 0.000 2.352 245 H HA -0.091 4.465 4.556 0.000 0.000 0.299 245 H C 2.018 177.351 175.328 0.009 0.000 1.097 245 H CA 1.435 57.486 56.048 0.005 0.000 1.311 245 H CB -0.019 29.759 29.762 0.026 0.000 1.377 245 H HN 0.042 nan 8.280 nan 0.000 0.504 246 I N -0.177 120.477 120.570 0.141 0.000 2.202 246 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 246 I C 2.328 178.444 176.117 -0.001 0.000 1.091 246 I CA 0.865 62.201 61.300 0.060 0.000 1.368 246 I CB -1.033 36.988 38.000 0.034 0.000 1.058 246 I HN 0.121 nan 8.210 nan 0.000 0.410 247 V N 1.614 121.517 119.914 -0.018 0.000 2.380 247 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 247 V C 2.865 178.943 176.094 -0.027 0.000 1.063 247 V CA 1.837 64.120 62.300 -0.028 0.000 1.055 247 V CB -1.285 30.521 31.823 -0.028 0.000 0.657 247 V HN 0.466 nan 8.190 nan 0.000 0.455 248 A N 0.501 123.306 122.820 -0.026 0.000 1.902 248 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 248 A C 2.311 179.882 177.584 -0.021 0.000 1.181 248 A CA 2.239 54.256 52.037 -0.033 0.000 0.623 248 A CB -0.675 18.285 19.000 -0.067 0.000 0.818 248 A HN 0.796 nan 8.150 nan 0.000 0.443 249 V N -2.452 117.454 119.914 -0.013 0.000 3.541 249 V HA 0.100 4.220 4.120 -0.000 0.000 0.267 249 V C 1.926 178.009 176.094 -0.018 0.000 1.213 249 V CA 0.879 63.172 62.300 -0.011 0.000 1.149 249 V CB -0.701 31.120 31.823 -0.002 0.000 0.822 249 V HN 0.431 nan 8.190 nan 0.000 0.462 250 L N 0.483 121.688 121.223 -0.029 0.000 1.997 250 L HA -0.111 4.229 4.340 -0.000 0.000 0.216 250 L C 0.335 177.209 176.870 0.007 0.000 1.074 250 L CA 2.521 57.340 54.840 -0.036 0.000 0.763 250 L CB -1.704 40.305 42.059 -0.083 0.000 0.890 250 L HN 0.391 nan 8.230 nan 0.000 0.434 251 P HA -0.162 nan 4.420 nan 0.000 0.221 251 P C 1.050 178.360 177.300 0.017 0.000 1.145 251 P CA 1.111 64.219 63.100 0.014 0.000 0.795 251 P CB 0.088 31.790 31.700 0.004 0.000 0.775 252 E N -0.992 119.210 120.200 0.003 0.000 2.442 252 E HA 0.094 4.444 4.350 -0.000 0.000 0.195 252 E C 0.556 177.137 176.600 -0.032 0.000 1.030 252 E CA -0.051 56.343 56.400 -0.010 0.000 0.869 252 E CB -0.537 29.155 29.700 -0.013 0.000 0.857 252 E HN 0.268 nan 8.360 nan 0.000 0.505 253 I N 1.730 122.278 120.570 -0.036 0.000 2.471 253 I HA -0.025 4.145 4.170 -0.000 0.000 0.286 253 I C 0.598 176.622 176.117 -0.155 0.000 1.079 253 I CA -0.347 60.872 61.300 -0.135 0.000 1.398 253 I CB 0.463 38.328 38.000 -0.225 0.000 1.403 253 I HN -0.068 nan 8.210 nan 0.000 0.530 254 D N 9.224 129.509 120.400 -0.191 0.000 2.487 254 D HA 0.002 4.642 4.640 -0.000 0.000 0.243 254 D C -1.551 174.585 176.300 -0.275 0.000 1.154 254 D CA -1.310 52.591 54.000 -0.166 0.000 0.876 254 D CB 1.472 42.186 40.800 -0.143 0.000 1.161 254 D HN 0.250 nan 8.370 nan 0.000 0.478 255 P HA -0.187 nan 4.420 nan 0.000 0.218 255 P C 1.493 178.756 177.300 -0.061 0.000 1.146 255 P CA 1.004 64.125 63.100 0.035 0.000 0.813 255 P CB 0.047 31.809 31.700 0.105 0.000 0.778 256 V N -3.380 116.466 119.914 -0.113 0.000 2.759 256 V HA -0.172 3.948 4.120 -0.000 0.000 0.256 256 V C 1.916 177.931 176.094 -0.132 0.000 1.080 256 V CA 1.494 63.744 62.300 -0.084 0.000 1.101 256 V CB -1.620 30.161 31.823 -0.069 0.000 0.698 256 V HN 0.050 nan 8.190 nan 0.000 0.477 257 L N -1.216 119.830 121.223 -0.296 0.000 2.275 257 L HA -0.006 4.334 4.340 -0.000 0.000 0.215 257 L C 2.464 179.193 176.870 -0.235 0.000 1.119 257 L CA 1.596 56.245 54.840 -0.319 0.000 0.790 257 L CB -0.624 41.174 42.059 -0.436 0.000 0.919 257 L HN 0.328 nan 8.230 nan 0.000 0.443 258 F N -0.268 119.702 119.950 0.032 0.000 2.335 258 F HA -0.053 4.474 4.527 -0.000 0.000 0.296 258 F C 1.607 177.451 175.800 0.074 0.000 1.091 258 F CA 0.106 58.167 58.000 0.102 0.000 1.399 258 F CB -0.029 39.039 39.000 0.113 0.000 1.067 258 F HN 0.046 nan 8.300 nan 0.000 0.520 259 Q N 1.187 121.092 119.800 0.175 0.000 3.170 259 Q HA 0.301 4.641 4.340 -0.000 0.000 0.346 259 Q C 0.304 176.341 176.000 0.062 0.000 1.333 259 Q CA -0.368 55.496 55.803 0.103 0.000 0.958 259 Q CB 0.225 28.997 28.738 0.057 0.000 1.600 259 Q HN 0.342 nan 8.270 nan 0.000 0.482 260 G N -0.381 108.463 108.800 0.072 0.000 3.022 260 G HA2 0.145 4.105 3.960 -0.000 0.000 0.284 260 G HA3 0.145 4.105 3.960 -0.000 0.000 0.284 260 G C -0.050 174.872 174.900 0.037 0.000 1.375 260 G CA -0.463 44.661 45.100 0.040 0.000 0.902 260 G HN 0.034 nan 8.290 nan 0.000 0.538 261 K N -0.651 119.758 120.400 0.015 0.000 2.025 261 K HA 0.041 4.361 4.320 -0.000 0.000 0.207 261 K C 2.401 178.997 176.600 -0.008 0.000 1.049 261 K CA 0.985 57.272 56.287 0.000 0.000 0.933 261 K CB -0.339 32.156 32.500 -0.009 0.000 0.714 261 K HN 0.519 nan 8.250 nan 0.000 0.438 262 I N 0.357 120.925 120.570 -0.004 0.000 2.286 262 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 262 I C 1.478 177.616 176.117 0.035 0.000 1.115 262 I CA 1.061 62.357 61.300 -0.007 0.000 1.392 262 I CB -0.536 37.464 38.000 -0.000 0.000 1.065 262 I HN 0.488 nan 8.210 nan 0.000 0.418 263 G N 0.785 109.635 108.800 0.084 0.000 2.584 263 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.229 263 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.229 263 G C -0.533 174.505 174.900 0.230 0.000 1.320 263 G CA -0.277 44.937 45.100 0.189 0.000 0.891 263 G HN 0.215 nan 8.290 nan 0.000 0.573 264 L N 3.237 124.703 121.223 0.405 0.000 2.597 264 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 264 L C -1.716 175.298 176.870 0.240 0.000 1.157 264 L CA -1.097 53.947 54.840 0.340 0.000 0.928 264 L CB 0.130 42.515 42.059 0.542 0.000 1.216 264 L HN 0.401 nan 8.230 nan 0.000 0.481 265 P HA 0.307 nan 4.420 nan 0.000 0.287 265 P C -0.939 176.379 177.300 0.029 0.000 1.281 265 P CA 0.094 63.225 63.100 0.051 0.000 0.781 265 P CB 0.674 32.371 31.700 -0.006 0.000 0.903 266 I N 3.916 124.493 120.570 0.011 0.000 2.382 266 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 266 I C -0.070 175.966 176.117 -0.134 0.000 1.007 266 I CA -1.098 60.177 61.300 -0.040 0.000 1.142 266 I CB 1.516 39.506 38.000 -0.017 0.000 1.289 266 I HN 0.144 nan 8.210 nan 0.000 0.453 267 L N 7.606 128.761 121.223 -0.114 0.000 2.361 267 L HA 0.288 4.628 4.340 -0.000 0.000 0.278 267 L C -0.535 176.202 176.870 -0.223 0.000 1.113 267 L CA 0.318 55.075 54.840 -0.139 0.000 0.849 267 L CB 0.412 42.425 42.059 -0.077 0.000 1.155 267 L HN 0.651 nan 8.230 nan 0.000 0.452 268 C N 5.562 124.638 119.300 -0.374 0.000 2.225 268 C HA 0.546 5.006 4.460 -0.000 0.000 0.323 268 C C 0.185 174.918 174.990 -0.428 0.000 1.164 268 C CA -1.028 57.540 59.018 -0.751 0.000 1.565 268 C CB -0.039 26.740 27.740 -1.601 0.000 2.124 268 C HN 0.575 nan 8.230 nan 0.000 0.461 269 V N 3.420 123.275 119.914 -0.098 0.000 2.532 269 V HA 0.946 5.066 4.120 -0.000 0.000 0.295 269 V C 0.536 176.800 176.094 0.284 0.000 1.041 269 V CA 0.656 62.998 62.300 0.070 0.000 0.926 269 V CB 1.406 33.266 31.823 0.061 0.000 0.992 269 V HN 1.240 nan 8.190 nan 0.000 0.457 270 G N 3.238 112.177 108.800 0.232 0.000 2.592 270 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.685 270 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.685 270 G C 0.268 175.302 174.900 0.224 0.000 1.278 270 G CA -0.154 45.080 45.100 0.225 0.000 0.822 270 G HN 0.629 nan 8.290 nan 0.000 0.652 271 S N -0.228 115.547 115.700 0.124 0.000 2.447 271 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 271 S C 2.642 177.291 174.600 0.081 0.000 1.006 271 S CA 1.405 59.661 58.200 0.094 0.000 0.957 271 S CB -0.027 63.211 63.200 0.063 0.000 0.773 271 S HN 0.904 nan 8.310 nan 0.000 0.507 272 V N 0.014 119.945 119.914 0.028 0.000 2.594 272 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 272 V C 1.606 177.672 176.094 -0.048 0.000 1.069 272 V CA 1.196 63.472 62.300 -0.041 0.000 1.082 272 V CB -0.895 30.832 31.823 -0.159 0.000 0.680 272 V HN 0.654 nan 8.190 nan 0.000 0.469 273 W N 0.361 121.689 121.300 0.047 0.000 2.538 273 W HA -0.055 4.605 4.660 -0.000 0.000 0.254 273 W C 2.251 178.768 176.519 -0.004 0.000 1.249 273 W CA 0.557 57.924 57.345 0.036 0.000 1.253 273 W CB -0.335 29.097 29.460 -0.047 0.000 1.130 273 W HN 0.157 nan 8.180 nan 0.000 0.618 274 K N -0.347 120.144 120.400 0.152 0.000 2.362 274 K HA -0.054 4.266 4.320 -0.000 0.000 0.200 274 K C 1.417 178.049 176.600 0.053 0.000 1.046 274 K CA 1.002 57.327 56.287 0.063 0.000 0.952 274 K CB -0.168 32.347 32.500 0.025 0.000 0.753 274 K HN -0.075 nan 8.250 nan 0.000 0.466 275 S N 0.545 116.281 115.700 0.060 0.000 2.614 275 S HA -0.008 4.462 4.470 -0.000 0.000 0.230 275 S C 0.706 175.335 174.600 0.049 0.000 0.952 275 S CA -0.647 57.533 58.200 -0.034 0.000 0.949 275 S CB -0.140 62.957 63.200 -0.171 0.000 0.786 275 S HN 0.445 nan 8.310 nan 0.000 0.478 276 W N 3.131 124.448 121.300 0.029 0.000 2.262 276 W HA -0.320 4.340 4.660 -0.000 0.000 0.331 276 W C 1.133 177.666 176.519 0.023 0.000 1.315 276 W CA 1.811 59.219 57.345 0.106 0.000 1.302 276 W CB -0.221 29.395 29.460 0.259 0.000 1.128 276 W HN 0.310 nan 8.180 nan 0.000 0.482 277 E N 0.632 120.676 120.200 -0.259 0.000 2.187 277 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 277 E C 2.141 178.509 176.600 -0.387 0.000 1.004 277 E CA 1.793 57.952 56.400 -0.402 0.000 0.813 277 E CB -0.923 28.672 29.700 -0.175 0.000 0.736 277 E HN 0.516 nan 8.360 nan 0.000 0.468 278 L N -0.282 120.759 121.223 -0.304 0.000 2.341 278 L HA -0.025 4.316 4.340 -0.000 0.000 0.214 278 L C 2.222 179.001 176.870 -0.152 0.000 1.115 278 L CA 0.318 55.000 54.840 -0.263 0.000 0.820 278 L CB -0.083 41.701 42.059 -0.459 0.000 0.944 278 L HN 0.070 nan 8.230 nan 0.000 0.452 279 L N -0.871 120.229 121.223 -0.205 0.000 2.416 279 L HA -0.022 4.318 4.340 -0.000 0.000 0.216 279 L C 2.412 179.075 176.870 -0.345 0.000 1.098 279 L CA 0.229 54.981 54.840 -0.147 0.000 0.840 279 L CB -0.229 41.807 42.059 -0.038 0.000 0.981 279 L HN 0.141 nan 8.230 nan 0.000 0.462 280 K N 1.080 120.960 120.400 -0.865 0.000 2.052 280 K HA -0.309 4.011 4.320 -0.000 0.000 0.215 280 K C 2.030 178.419 176.600 -0.351 0.000 1.053 280 K CA 2.200 57.804 56.287 -1.139 0.000 0.934 280 K CB -0.033 31.745 32.500 -1.205 0.000 0.717 280 K HN 0.259 nan 8.250 nan 0.000 0.450 281 E N -1.117 118.945 120.200 -0.230 0.000 2.072 281 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 281 E C 1.972 178.562 176.600 -0.017 0.000 0.985 281 E CA 1.160 57.506 56.400 -0.090 0.000 0.801 281 E CB -0.203 29.452 29.700 -0.076 0.000 0.750 281 E HN 0.539 nan 8.360 nan 0.000 0.452 282 G N 0.410 109.206 108.800 -0.008 0.000 2.418 282 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 282 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 282 G C 1.348 176.299 174.900 0.084 0.000 1.158 282 G CA 0.553 45.667 45.100 0.024 0.000 0.771 282 G HN 0.318 nan 8.290 nan 0.000 0.545 283 F N 1.166 121.114 119.950 -0.002 0.000 2.102 283 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 283 F C 2.493 178.356 175.800 0.106 0.000 1.105 283 F CA 1.150 59.209 58.000 0.099 0.000 1.239 283 F CB -0.169 39.000 39.000 0.281 0.000 0.991 283 F HN 0.010 nan 8.300 nan 0.000 0.474 284 L N -0.568 120.755 121.223 0.167 0.000 2.131 284 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 284 L C 2.362 179.239 176.870 0.012 0.000 1.092 284 L CA 0.877 55.739 54.840 0.037 0.000 0.759 284 L CB -0.729 41.298 42.059 -0.053 0.000 0.903 284 L HN 0.289 nan 8.230 nan 0.000 0.435 285 L N 0.169 121.400 121.223 0.014 0.000 2.007 285 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 285 L C 2.721 179.595 176.870 0.007 0.000 1.073 285 L CA 1.962 56.817 54.840 0.024 0.000 0.744 285 L CB -0.668 41.404 42.059 0.023 0.000 0.898 285 L HN 0.120 nan 8.230 nan 0.000 0.435 286 A N -0.461 122.340 122.820 -0.032 0.000 1.958 286 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 286 A C 2.269 179.815 177.584 -0.063 0.000 1.178 286 A CA 2.352 54.356 52.037 -0.054 0.000 0.642 286 A CB -1.043 17.906 19.000 -0.085 0.000 0.816 286 A HN 0.540 nan 8.150 nan 0.000 0.453 287 L N -1.349 119.817 121.223 -0.094 0.000 2.044 287 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 287 L C 2.809 179.739 176.870 0.101 0.000 1.075 287 L CA 1.703 56.547 54.840 0.006 0.000 0.747 287 L CB -0.955 41.134 42.059 0.049 0.000 0.903 287 L HN 0.343 nan 8.230 nan 0.000 0.435 288 T N -0.282 114.366 114.554 0.157 0.000 2.720 288 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 288 T C 1.789 176.522 174.700 0.056 0.000 1.037 288 T CA 1.775 63.972 62.100 0.162 0.000 1.144 288 T CB -0.226 68.764 68.868 0.204 0.000 0.864 288 T HN 0.516 nan 8.240 nan 0.000 0.444 289 Q N 0.696 120.519 119.800 0.038 0.000 2.311 289 Q HA 0.095 4.435 4.340 -0.000 0.000 0.203 289 Q C 2.352 178.353 176.000 0.001 0.000 0.954 289 Q CA 1.226 57.040 55.803 0.018 0.000 0.885 289 Q CB -0.379 28.370 28.738 0.020 0.000 0.963 289 Q HN 0.490 nan 8.270 nan 0.000 0.471 290 G N 1.938 110.736 108.800 -0.003 0.000 2.712 290 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.212 290 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.212 290 G C 1.503 176.393 174.900 -0.016 0.000 1.142 290 G CA 0.320 45.414 45.100 -0.010 0.000 0.789 290 G HN 0.455 nan 8.290 nan 0.000 0.535 291 R N -0.069 120.406 120.500 -0.041 0.000 2.290 291 R HA 0.287 4.627 4.340 -0.000 0.000 0.197 291 R C 1.685 177.949 176.300 -0.060 0.000 0.913 291 R CA 0.556 56.614 56.100 -0.070 0.000 1.040 291 R CB -0.223 29.948 30.300 -0.216 0.000 0.992 291 R HN 0.301 nan 8.270 nan 0.000 0.500 292 E N 1.560 121.735 120.200 -0.042 0.000 2.051 292 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 292 E C 1.841 178.431 176.600 -0.016 0.000 0.979 292 E CA 1.033 57.417 56.400 -0.026 0.000 0.803 292 E CB 0.032 29.724 29.700 -0.014 0.000 0.761 292 E HN 0.420 nan 8.360 nan 0.000 0.451 293 I N 0.578 121.142 120.570 -0.011 0.000 2.493 293 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 293 I C 2.448 178.561 176.117 -0.006 0.000 1.160 293 I CA 1.047 62.343 61.300 -0.006 0.000 1.445 293 I CB -0.061 37.936 38.000 -0.004 0.000 1.086 293 I HN 0.136 nan 8.210 nan 0.000 0.433 294 Q N -0.220 119.574 119.800 -0.009 0.000 2.532 294 Q HA 0.371 4.711 4.340 -0.000 0.000 0.247 294 Q C 0.330 176.328 176.000 -0.003 0.000 0.872 294 Q CA 0.245 56.044 55.803 -0.007 0.000 0.963 294 Q CB 1.042 29.774 28.738 -0.011 0.000 1.159 294 Q HN 0.391 nan 8.270 nan 0.000 0.598 295 A N 0.876 123.694 122.820 -0.004 0.000 2.499 295 A HA 0.240 4.560 4.320 -0.000 0.000 0.280 295 A C -0.311 177.287 177.584 0.024 0.000 1.135 295 A CA -0.430 51.612 52.037 0.008 0.000 0.744 295 A CB 1.312 20.308 19.000 -0.006 0.000 1.213 295 A HN 0.164 nan 8.150 nan 0.000 0.434 296 Q N 1.633 121.456 119.800 0.039 0.000 2.432 296 Q HA -0.023 4.317 4.340 -0.000 0.000 0.205 296 Q C -0.174 175.940 176.000 0.190 0.000 0.945 296 Q CA 0.388 56.232 55.803 0.069 0.000 0.924 296 Q CB 0.056 28.816 28.738 0.037 0.000 1.016 296 Q HN 0.794 nan 8.270 nan 0.000 0.503 297 N N 2.098 120.873 118.700 0.126 0.000 2.434 297 N HA 0.048 4.788 4.740 -0.000 0.000 0.273 297 N C -0.965 174.557 175.510 0.020 0.000 1.210 297 N CA 0.237 53.340 53.050 0.089 0.000 0.992 297 N CB -0.324 38.178 38.487 0.024 0.000 1.355 297 N HN 0.182 nan 8.380 nan 0.000 0.495 298 F N 0.476 120.381 119.950 -0.075 0.000 2.420 298 F HA 0.580 5.107 4.527 -0.000 0.000 0.342 298 F C -0.039 175.688 175.800 -0.122 0.000 1.113 298 F CA -1.849 56.096 58.000 -0.091 0.000 1.059 298 F CB 0.460 39.415 39.000 -0.074 0.000 1.128 298 F HN 0.184 nan 8.300 nan 0.000 0.475 299 F N 1.660 121.361 119.950 -0.414 0.000 2.408 299 F HA 0.542 5.069 4.527 0.000 0.000 0.344 299 F C 0.898 176.795 175.800 0.162 0.000 1.112 299 F CA -0.543 57.270 58.000 -0.312 0.000 1.096 299 F CB 1.655 40.264 39.000 -0.651 0.000 1.129 299 F HN 0.695 nan 8.300 nan 0.000 0.486 300 S N 1.764 117.563 115.700 0.164 0.000 2.421 300 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 300 S C 0.566 175.228 174.600 0.103 0.000 1.035 300 S CA 0.531 58.833 58.200 0.169 0.000 0.953 300 S CB -0.558 62.755 63.200 0.188 0.000 0.810 300 S HN 0.888 nan 8.310 nan 0.000 0.497 301 S N 0.250 115.997 115.700 0.077 0.000 2.685 301 S HA 0.814 5.284 4.470 -0.000 0.000 0.282 301 S C -1.034 173.715 174.600 0.247 0.000 1.159 301 S CA -1.084 57.084 58.200 -0.054 0.000 0.833 301 S CB 1.366 64.493 63.200 -0.121 0.000 1.151 301 S HN 0.789 nan 8.310 nan 0.000 0.485 302 F N -1.101 118.901 119.950 0.085 0.000 2.613 302 F HA 0.859 5.386 4.527 0.000 0.000 0.310 302 F C -0.636 175.184 175.800 0.033 0.000 1.085 302 F CA -0.527 57.586 58.000 0.189 0.000 0.945 302 F CB 1.491 40.711 39.000 0.366 0.000 1.298 302 F HN 0.856 nan 8.300 nan 0.000 0.455 303 T N 1.370 116.036 114.554 0.187 0.000 2.863 303 T HA 0.714 5.064 4.350 -0.000 0.000 0.285 303 T C -1.036 173.668 174.700 0.006 0.000 1.009 303 T CA -0.795 61.307 62.100 0.003 0.000 0.989 303 T CB 1.384 70.171 68.868 -0.135 0.000 1.004 303 T HN 0.855 nan 8.240 nan 0.000 0.455 304 L N 3.480 124.564 121.223 -0.232 0.000 2.312 304 L HA 0.596 4.936 4.340 -0.000 0.000 0.281 304 L C 0.217 176.758 176.870 -0.548 0.000 1.070 304 L CA -0.730 53.785 54.840 -0.542 0.000 0.805 304 L CB 1.223 42.601 42.059 -1.136 0.000 1.174 304 L HN 0.572 nan 8.230 nan 0.000 0.434 305 M N 2.817 122.249 119.600 -0.280 0.000 2.518 305 M HA 0.483 4.963 4.480 -0.000 0.000 0.300 305 M C -0.964 175.359 176.300 0.039 0.000 1.175 305 M CA -0.730 54.535 55.300 -0.059 0.000 0.890 305 M CB 2.978 35.540 32.600 -0.063 0.000 1.710 305 M HN 0.428 nan 8.290 nan 0.000 0.453 306 K N 1.693 122.148 120.400 0.092 0.000 2.259 306 K HA 0.680 5.000 4.320 -0.000 0.000 0.249 306 K C -1.134 175.451 176.600 -0.025 0.000 0.942 306 K CA -0.719 55.561 56.287 -0.013 0.000 0.816 306 K CB 2.271 34.727 32.500 -0.074 0.000 1.155 306 K HN 0.599 nan 8.250 nan 0.000 0.428 307 L N 2.455 123.657 121.223 -0.036 0.000 2.453 307 L HA 0.262 4.602 4.340 -0.000 0.000 0.261 307 L C 1.362 178.202 176.870 -0.050 0.000 1.179 307 L CA 0.119 54.946 54.840 -0.021 0.000 0.813 307 L CB 0.594 42.655 42.059 0.003 0.000 1.110 307 L HN 0.606 nan 8.230 nan 0.000 0.466 308 R N -0.417 120.030 120.500 -0.088 0.000 2.446 308 R HA 0.220 4.560 4.340 -0.000 0.000 0.254 308 R C -0.356 175.740 176.300 -0.340 0.000 0.918 308 R CA -0.178 55.796 56.100 -0.211 0.000 1.069 308 R CB 0.611 30.746 30.300 -0.276 0.000 1.194 308 R HN 0.540 nan 8.270 nan 0.000 0.534 309 H N -0.987 118.089 119.070 0.010 0.000 2.894 309 H HA 0.180 4.736 4.556 0.000 0.000 0.368 309 H C -0.554 174.784 175.328 0.016 0.000 1.181 309 H CA -0.867 55.188 56.048 0.011 0.000 1.146 309 H CB 1.950 31.717 29.762 0.008 0.000 1.839 309 H HN -0.130 nan 8.280 nan 0.000 0.557 310 S N 0.244 116.044 115.700 0.166 0.000 2.563 310 S HA -0.061 4.409 4.470 -0.000 0.000 0.284 310 S C 1.382 176.035 174.600 0.088 0.000 1.331 310 S CA 0.287 58.545 58.200 0.097 0.000 1.047 310 S CB 0.337 63.580 63.200 0.073 0.000 0.859 310 S HN 0.715 nan 8.310 nan 0.000 0.514 311 S N 3.914 119.656 115.700 0.069 0.000 2.493 311 S HA -0.112 4.358 4.470 -0.000 0.000 0.243 311 S C 1.894 176.529 174.600 0.058 0.000 0.991 311 S CA 0.874 59.111 58.200 0.062 0.000 0.957 311 S CB -0.790 62.443 63.200 0.055 0.000 0.756 311 S HN 0.966 nan 8.310 nan 0.000 0.521 312 A N 1.478 124.330 122.820 0.054 0.000 2.024 312 A HA 0.049 4.369 4.320 -0.000 0.000 0.220 312 A C 2.111 179.719 177.584 0.039 0.000 1.164 312 A CA 1.426 53.491 52.037 0.047 0.000 0.643 312 A CB -0.690 18.334 19.000 0.041 0.000 0.806 312 A HN 0.548 nan 8.150 nan 0.000 0.451 313 L N -0.133 121.112 121.223 0.036 0.000 2.093 313 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 313 L C 2.370 179.261 176.870 0.035 0.000 1.085 313 L CA 2.124 56.974 54.840 0.017 0.000 0.755 313 L CB -0.974 41.088 42.059 0.005 0.000 0.904 313 L HN 0.281 nan 8.230 nan 0.000 0.435 314 G N -1.103 107.731 108.800 0.057 0.000 2.422 314 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 314 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 314 G C 1.512 176.445 174.900 0.054 0.000 1.146 314 G CA 0.559 45.697 45.100 0.065 0.000 0.769 314 G HN 0.578 nan 8.290 nan 0.000 0.547 315 G N 1.236 110.067 108.800 0.052 0.000 2.459 315 G HA2 0.002 3.962 3.960 -0.000 0.000 0.217 315 G HA3 0.002 3.962 3.960 -0.000 0.000 0.217 315 G C 2.087 177.024 174.900 0.061 0.000 1.183 315 G CA 1.661 46.794 45.100 0.055 0.000 0.776 315 G HN 0.638 nan 8.290 nan 0.000 0.552 316 A N 0.483 123.337 122.820 0.058 0.000 1.883 316 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 316 A C 2.650 180.266 177.584 0.053 0.000 1.186 316 A CA 2.467 54.546 52.037 0.070 0.000 0.624 316 A CB -0.988 18.047 19.000 0.058 0.000 0.822 316 A HN 0.447 nan 8.150 nan 0.000 0.444 317 S N -0.452 115.265 115.700 0.027 0.000 2.353 317 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 317 S C 1.931 176.548 174.600 0.029 0.000 1.035 317 S CA 1.714 59.919 58.200 0.008 0.000 1.025 317 S CB -0.508 62.710 63.200 0.030 0.000 0.902 317 S HN 0.481 nan 8.310 nan 0.000 0.440 318 L N 0.753 122.006 121.223 0.050 0.000 2.141 318 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 318 L C 2.794 179.720 176.870 0.094 0.000 1.094 318 L CA 1.055 55.932 54.840 0.061 0.000 0.763 318 L CB -0.959 41.129 42.059 0.050 0.000 0.908 318 L HN 0.478 nan 8.230 nan 0.000 0.437 319 G N -0.278 108.583 108.800 0.102 0.000 2.421 319 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 319 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 319 G C 1.786 176.799 174.900 0.188 0.000 1.171 319 G CA 0.838 46.025 45.100 0.145 0.000 0.775 319 G HN 0.458 nan 8.290 nan 0.000 0.543 320 A N 0.883 123.798 122.820 0.157 0.000 1.877 320 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 320 A C 2.445 180.095 177.584 0.109 0.000 1.186 320 A CA 1.642 53.764 52.037 0.142 0.000 0.620 320 A CB -0.442 18.514 19.000 -0.074 0.000 0.822 320 A HN 0.314 nan 8.150 nan 0.000 0.443 321 R N -1.255 119.287 120.500 0.070 0.000 2.103 321 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 321 R C 2.212 178.580 176.300 0.113 0.000 1.142 321 R CA 1.542 57.680 56.100 0.064 0.000 0.960 321 R CB -0.817 29.512 30.300 0.049 0.000 0.858 321 R HN 0.837 nan 8.270 nan 0.000 0.439 322 H N 1.243 120.341 119.070 0.047 0.000 2.422 322 H HA -0.099 4.457 4.556 -0.000 0.000 0.298 322 H C 1.467 176.827 175.328 0.053 0.000 1.098 322 H CA 1.578 57.655 56.048 0.049 0.000 1.315 322 H CB 0.114 29.909 29.762 0.055 0.000 1.382 322 H HN 0.193 nan 8.280 nan 0.000 0.523 323 I N -2.760 117.799 120.570 -0.019 0.000 4.584 323 I HA 0.315 4.485 4.170 -0.000 0.000 0.194 323 I C 2.324 178.444 176.117 0.005 0.000 1.597 323 I CA 0.020 61.283 61.300 -0.062 0.000 1.068 323 I CB -0.415 37.589 38.000 0.008 0.000 1.773 323 I HN -0.076 nan 8.210 nan 0.000 0.765 324 G N -0.753 108.075 108.800 0.047 0.000 2.433 324 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 324 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 324 G C 0.646 175.613 174.900 0.113 0.000 1.186 324 G CA 0.774 45.917 45.100 0.072 0.000 0.779 324 G HN 0.678 nan 8.290 nan 0.000 0.543 325 H N -0.673 118.406 119.070 0.016 0.000 2.679 325 H HA 0.470 5.026 4.556 -0.000 0.000 0.369 325 H C -0.275 175.008 175.328 -0.075 0.000 1.178 325 H CA -0.718 55.309 56.048 -0.034 0.000 1.419 325 H CB 1.046 30.767 29.762 -0.068 0.000 1.458 325 H HN 0.169 nan 8.280 nan 0.000 0.605 326 L N 4.612 125.454 121.223 -0.634 0.000 2.319 326 L HA 0.350 4.690 4.340 -0.000 0.000 0.281 326 L C -1.311 175.137 176.870 -0.703 0.000 1.005 326 L CA -0.539 54.005 54.840 -0.494 0.000 0.828 326 L CB 0.614 42.501 42.059 -0.288 0.000 1.227 326 L HN 0.497 nan 8.230 nan 0.000 0.415 327 L N 7.042 128.005 121.223 -0.433 0.000 2.418 327 L HA 0.333 4.673 4.340 -0.000 0.000 0.274 327 L C -1.847 174.886 176.870 -0.229 0.000 1.135 327 L CA -1.615 53.031 54.840 -0.324 0.000 0.870 327 L CB 0.642 42.559 42.059 -0.236 0.000 1.154 327 L HN 0.511 nan 8.230 nan 0.000 0.462 328 P HA 0.134 nan 4.420 nan 0.000 0.269 328 P C -0.610 176.556 177.300 -0.222 0.000 1.209 328 P CA 0.189 63.187 63.100 -0.170 0.000 0.776 328 P CB 0.615 32.242 31.700 -0.122 0.000 0.876 329 M N 1.700 121.097 119.600 -0.337 0.000 2.378 329 M HA 0.177 4.657 4.480 -0.000 0.000 0.289 329 M C -0.728 175.211 176.300 -0.602 0.000 1.136 329 M CA -0.477 54.483 55.300 -0.565 0.000 0.917 329 M CB 2.307 34.303 32.600 -1.007 0.000 1.669 329 M HN 0.196 nan 8.290 nan 0.000 0.461 330 D N 2.026 122.191 120.400 -0.392 0.000 2.639 330 D HA 0.198 4.838 4.640 -0.000 0.000 0.233 330 D C 0.550 176.769 176.300 -0.135 0.000 1.161 330 D CA -0.114 53.763 54.000 -0.204 0.000 1.003 330 D CB 0.077 40.826 40.800 -0.085 0.000 1.034 330 D HN 0.358 nan 8.370 nan 0.000 0.514 331 Y N 0.423 120.728 120.300 0.009 0.000 2.315 331 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 331 Y C 2.537 178.439 175.900 0.004 0.000 1.154 331 Y CA 0.889 58.993 58.100 0.007 0.000 1.229 331 Y CB -0.497 37.960 38.460 -0.005 0.000 0.980 331 Y HN 0.245 nan 8.280 nan 0.000 0.540 332 S N -0.066 115.712 115.700 0.130 0.000 2.368 332 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 332 S C 2.348 176.974 174.600 0.044 0.000 1.030 332 S CA 1.029 59.271 58.200 0.070 0.000 0.999 332 S CB -0.760 62.466 63.200 0.044 0.000 0.844 332 S HN 0.507 nan 8.310 nan 0.000 0.459 333 A N 2.496 125.339 122.820 0.038 0.000 2.014 333 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 333 A C 1.873 179.451 177.584 -0.009 0.000 1.163 333 A CA 1.122 53.169 52.037 0.017 0.000 0.652 333 A CB -0.486 18.541 19.000 0.045 0.000 0.808 333 A HN 0.428 nan 8.150 nan 0.000 0.449 334 N N 0.073 118.804 118.700 0.053 0.000 2.409 334 N HA 0.166 4.906 4.740 -0.000 0.000 0.179 334 N C 0.370 175.889 175.510 0.016 0.000 1.032 334 N CA 1.119 54.208 53.050 0.065 0.000 0.898 334 N CB -0.129 38.450 38.487 0.154 0.000 0.971 334 N HN 0.506 nan 8.380 nan 0.000 0.441 335 A N 0.074 122.906 122.820 0.021 0.000 2.572 335 A HA 0.710 5.030 4.320 -0.000 0.000 0.295 335 A C -1.211 176.374 177.584 0.002 0.000 1.072 335 A CA -0.732 51.309 52.037 0.006 0.000 0.691 335 A CB 1.186 20.197 19.000 0.018 0.000 1.291 335 A HN 0.097 nan 8.150 nan 0.000 0.404 336 I N -1.473 119.099 120.570 0.004 0.000 2.769 336 I HA 0.837 5.007 4.170 -0.000 0.000 0.298 336 I C 0.172 176.312 176.117 0.038 0.000 1.128 336 I CA -0.964 60.345 61.300 0.014 0.000 1.031 336 I CB 1.854 39.862 38.000 0.012 0.000 1.235 336 I HN 0.882 nan 8.210 nan 0.000 0.423 337 A N 3.629 126.457 122.820 0.012 0.000 2.440 337 A HA 0.545 4.865 4.320 -0.000 0.000 0.251 337 A C 0.102 177.722 177.584 0.060 0.000 1.089 337 A CA 0.123 52.145 52.037 -0.025 0.000 0.779 337 A CB -0.269 18.693 19.000 -0.064 0.000 1.022 337 A HN 1.077 nan 8.150 nan 0.000 0.492 338 F N 0.130 120.033 119.950 -0.078 0.000 2.834 338 F HA 0.540 5.067 4.527 -0.000 0.000 0.332 338 F C -0.300 175.525 175.800 0.041 0.000 1.056 338 F CA -0.610 57.364 58.000 -0.043 0.000 1.178 338 F CB 0.239 39.192 39.000 -0.078 0.000 1.037 338 F HN 0.512 nan 8.300 nan 0.000 0.580 339 Y N 0.664 120.580 120.300 -0.640 0.000 2.558 339 Y HA 0.638 5.188 4.550 -0.000 0.000 0.333 339 Y C -1.493 174.205 175.900 -0.337 0.000 1.125 339 Y CA -1.240 56.620 58.100 -0.399 0.000 1.039 339 Y CB 1.911 40.093 38.460 -0.463 0.000 1.331 339 Y HN -0.048 nan 8.280 nan 0.000 0.456 340 S N 4.055 119.067 115.700 -1.148 0.000 2.540 340 S HA 0.679 5.149 4.470 -0.000 0.000 0.275 340 S C -2.432 171.506 174.600 -1.104 0.000 1.123 340 S CA -0.462 57.214 58.200 -0.874 0.000 0.907 340 S CB 1.162 64.059 63.200 -0.505 0.000 1.081 340 S HN 0.612 nan 8.310 nan 0.000 0.476 341 Y N 1.912 121.550 120.300 -1.103 0.000 2.442 341 Y HA 0.501 5.051 4.550 -0.000 0.000 0.330 341 Y C -0.647 174.698 175.900 -0.925 0.000 1.100 341 Y CA -0.438 57.091 58.100 -0.953 0.000 1.034 341 Y CB 1.771 39.705 38.460 -0.877 0.000 1.285 341 Y HN 0.616 nan 8.280 nan 0.000 0.440 342 T N 4.021 117.905 114.554 -1.117 0.000 2.812 342 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 342 T C -0.899 173.261 174.700 -0.900 0.000 0.990 342 T CA -0.486 61.129 62.100 -0.808 0.000 0.960 342 T CB 0.061 68.671 68.868 -0.430 0.000 0.948 342 T HN 0.369 nan 8.240 nan 0.000 0.438 343 F N 3.026 122.763 119.950 -0.354 0.000 2.571 343 F HA 0.403 4.930 4.527 0.000 0.000 0.384 343 F C 1.424 177.113 175.800 -0.185 0.000 1.058 343 F CA 0.030 57.931 58.000 -0.165 0.000 1.200 343 F CB 0.495 39.462 39.000 -0.055 0.000 1.077 343 F HN 0.608 nan 8.300 nan 0.000 0.558 344 S N 0.000 115.696 115.700 -0.007 0.000 2.498 344 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 344 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 344 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517