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 1bw0_1_B DATA FIRST_RESID 4 DATA SEQUENCE WDVSMSNHAG LVFNPIRTVS DNAKPSPSPK PIIKLSVGDP TLDKNLLTSA DATA SEQUENCE AQIKKLKEAI DSQECNGYFP TVGSPEAREA VATWWRNSFV HKEELKSTIV DATA SEQUENCE KDNVVLCSGG SHGILMAITA ICDAGDYALV PQPGFPHYET VCKAYGIGMH DATA SEQUENCE FYNCRPENDW EADLDEIRRL KDDKTKLLIV TNPSNPCGSN FSRKHVEDIV DATA SEQUENCE RLAEELRLPL FSDEIYAGMV FKGKDPNATF TSVADFETTV PRVILGGTAX DATA SEQUENCE NLVVPGWRLG WLLYVDPHGN GPSFLEGLKR VGMLVCGPCT VVQAALGEAL DATA SEQUENCE LNTPQEHLDQ IVAKIEESAM YLYNHIGECI GLAPTMPRGA MYLMSRIDLE DATA SEQUENCE KYRDIKTDVE FFEKLLEEEN VQVLPGTIFH APGFTRLTTT RPVEVYREAV DATA SEQUENCE ERIKAFCQRH AAV 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 4 W HA 0.000 nan 4.660 nan 0.000 0.303 4 W C 0.000 176.518 176.519 -0.001 0.000 1.175 4 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 4 W CB 0.000 29.460 29.460 -0.001 0.000 1.126 5 D N 3.007 123.546 120.400 0.233 0.000 2.432 5 D HA 0.458 5.104 4.640 0.010 0.000 0.265 5 D C -1.237 175.152 176.300 0.148 0.000 1.160 5 D CA -0.167 53.921 54.000 0.148 0.000 0.911 5 D CB 1.003 41.847 40.800 0.073 0.000 1.052 5 D HN -0.022 nan 8.370 nan 0.000 0.508 6 V N 3.195 123.199 119.914 0.150 0.000 2.311 6 V HA 0.463 4.589 4.120 0.010 0.000 0.275 6 V C 0.211 176.340 176.094 0.059 0.000 1.022 6 V CA -0.673 61.692 62.300 0.108 0.000 0.830 6 V CB 0.864 32.744 31.823 0.094 0.000 1.012 6 V HN 0.600 nan 8.190 nan 0.000 0.452 7 S N 5.728 121.457 115.700 0.048 0.000 2.503 7 S HA 0.796 5.272 4.470 0.010 0.000 0.301 7 S C -0.319 174.295 174.600 0.023 0.000 1.087 7 S CA -0.914 57.304 58.200 0.030 0.000 1.042 7 S CB 1.841 65.056 63.200 0.026 0.000 1.043 7 S HN 0.777 nan 8.310 nan 0.000 0.489 8 M N 2.250 121.858 119.600 0.014 0.000 2.232 8 M HA 0.396 4.881 4.480 0.010 0.000 0.321 8 M C 0.367 176.674 176.300 0.011 0.000 1.101 8 M CA -0.474 54.832 55.300 0.010 0.000 1.181 8 M CB 0.183 32.784 32.600 0.001 0.000 1.432 8 M HN 0.802 nan 8.290 nan 0.000 0.457 9 S N 1.150 116.860 115.700 0.016 0.000 2.596 9 S HA 0.169 4.644 4.470 0.010 0.000 0.260 9 S C 0.625 175.234 174.600 0.014 0.000 1.336 9 S CA -0.441 57.772 58.200 0.022 0.000 0.993 9 S CB 0.468 63.693 63.200 0.041 0.000 0.923 9 S HN 0.846 nan 8.310 nan 0.000 0.567 10 N N 0.728 119.437 118.700 0.016 0.000 2.188 10 N HA -0.131 4.615 4.740 0.010 0.000 0.184 10 N C 1.570 177.082 175.510 0.003 0.000 1.018 10 N CA 1.663 54.715 53.050 0.004 0.000 0.858 10 N CB -1.125 37.363 38.487 0.002 0.000 0.989 10 N HN 0.913 nan 8.380 nan 0.000 0.426 11 H N 1.171 120.188 119.070 -0.088 0.000 2.289 11 H HA -0.015 4.546 4.556 0.009 0.000 0.296 11 H C 1.846 177.115 175.328 -0.099 0.000 1.091 11 H CA 2.361 58.327 56.048 -0.136 0.000 1.274 11 H CB -0.331 29.315 29.762 -0.193 0.000 1.364 11 H HN 0.203 nan 8.280 nan 0.000 0.490 12 A N -0.180 122.552 122.820 -0.147 0.000 1.972 12 A HA -0.023 4.303 4.320 0.010 0.000 0.219 12 A C 2.610 180.125 177.584 -0.115 0.000 1.169 12 A CA 1.355 53.295 52.037 -0.161 0.000 0.635 12 A CB -1.200 17.769 19.000 -0.050 0.000 0.810 12 A HN 0.621 nan 8.150 nan 0.000 0.446 13 G N -1.001 107.755 108.800 -0.073 0.000 2.650 13 G HA2 0.124 4.090 3.960 0.010 0.000 0.214 13 G HA3 0.124 4.090 3.960 0.010 0.000 0.214 13 G C 1.221 176.088 174.900 -0.056 0.000 1.136 13 G CA 0.565 45.636 45.100 -0.049 0.000 0.789 13 G HN 0.437 nan 8.290 nan 0.000 0.536 14 L N 0.706 121.878 121.223 -0.086 0.000 2.607 14 L HA 0.226 4.572 4.340 0.010 0.000 0.228 14 L C 0.304 177.141 176.870 -0.055 0.000 1.123 14 L CA -0.251 54.547 54.840 -0.070 0.000 0.890 14 L CB 0.709 42.727 42.059 -0.068 0.000 1.103 14 L HN -0.108 nan 8.230 nan 0.000 0.468 15 V N 0.985 120.848 119.914 -0.086 0.000 2.455 15 V HA 0.118 4.244 4.120 0.010 0.000 0.273 15 V C -0.547 175.599 176.094 0.087 0.000 1.045 15 V CA 0.042 62.311 62.300 -0.052 0.000 0.976 15 V CB 0.678 32.425 31.823 -0.126 0.000 0.993 15 V HN 0.047 nan 8.190 nan 0.000 0.475 16 F N 5.352 125.245 119.950 -0.095 0.000 2.574 16 F HA 0.585 5.118 4.527 0.011 0.000 0.313 16 F C -0.681 175.063 175.800 -0.095 0.000 1.130 16 F CA -0.924 57.026 58.000 -0.084 0.000 0.936 16 F CB 1.873 40.828 39.000 -0.075 0.000 1.219 16 F HN 0.444 nan 8.300 nan 0.000 0.445 17 N N 7.776 126.037 118.700 -0.731 0.000 2.524 17 N HA 0.434 5.180 4.740 0.010 0.000 0.261 17 N C -2.243 172.686 175.510 -0.969 0.000 0.998 17 N CA -2.682 49.978 53.050 -0.649 0.000 0.915 17 N CB 2.189 40.476 38.487 -0.334 0.000 1.187 17 N HN 0.286 nan 8.380 nan 0.000 0.507 18 P HA -0.111 nan 4.420 nan 0.000 0.216 18 P C 1.515 178.522 177.300 -0.488 0.000 1.153 18 P CA 1.093 63.761 63.100 -0.719 0.000 0.848 18 P CB 0.658 32.092 31.700 -0.444 0.000 0.787 19 I N -0.644 119.662 120.570 -0.440 0.000 2.179 19 I HA -0.231 3.945 4.170 0.010 0.000 0.242 19 I C 2.897 178.877 176.117 -0.229 0.000 1.088 19 I CA 1.443 62.556 61.300 -0.311 0.000 1.357 19 I CB -0.542 37.311 38.000 -0.244 0.000 1.051 19 I HN -0.142 nan 8.210 nan 0.000 0.409 20 R N 0.761 121.118 120.500 -0.238 0.000 2.073 20 R HA -0.123 4.222 4.340 0.010 0.000 0.234 20 R C 2.368 178.577 176.300 -0.152 0.000 1.134 20 R CA 2.038 58.039 56.100 -0.164 0.000 0.952 20 R CB -0.777 29.430 30.300 -0.154 0.000 0.850 20 R HN 0.296 nan 8.270 nan 0.000 0.433 21 T N -0.136 114.283 114.554 -0.225 0.000 2.635 21 T HA -0.173 4.182 4.350 0.010 0.000 0.267 21 T C 1.840 176.496 174.700 -0.073 0.000 1.040 21 T CA 1.805 63.827 62.100 -0.129 0.000 1.156 21 T CB -0.472 68.320 68.868 -0.126 0.000 0.863 21 T HN -0.001 nan 8.240 nan 0.000 0.430 22 V N 1.358 121.197 119.914 -0.125 0.000 2.287 22 V HA -0.190 3.936 4.120 0.010 0.000 0.248 22 V C 2.771 178.861 176.094 -0.007 0.000 1.053 22 V CA 1.986 64.216 62.300 -0.116 0.000 1.027 22 V CB -0.892 30.750 31.823 -0.302 0.000 0.646 22 V HN 0.438 nan 8.190 nan 0.000 0.447 23 S N -0.045 115.642 115.700 -0.022 0.000 2.356 23 S HA -0.217 4.259 4.470 0.010 0.000 0.223 23 S C 1.735 176.368 174.600 0.054 0.000 1.032 23 S CA 1.749 59.979 58.200 0.051 0.000 1.005 23 S CB -0.447 62.763 63.200 0.016 0.000 0.867 23 S HN 0.635 nan 8.310 nan 0.000 0.449 24 D N 1.356 121.766 120.400 0.017 0.000 2.178 24 D HA -0.013 4.633 4.640 0.010 0.000 0.202 24 D C 1.290 177.611 176.300 0.035 0.000 0.974 24 D CA 0.810 54.821 54.000 0.018 0.000 0.841 24 D CB -0.490 40.309 40.800 -0.001 0.000 0.953 24 D HN 0.231 nan 8.370 nan 0.000 0.478 25 N N 0.077 118.806 118.700 0.048 0.000 2.398 25 N HA 0.139 4.885 4.740 0.010 0.000 0.188 25 N C -0.179 175.387 175.510 0.093 0.000 1.122 25 N CA 0.033 53.121 53.050 0.062 0.000 0.866 25 N CB 0.095 38.621 38.487 0.064 0.000 0.970 25 N HN 0.035 nan 8.380 nan 0.000 0.462 26 A N 0.921 123.815 122.820 0.123 0.000 2.492 26 A HA 0.090 4.415 4.320 0.010 0.000 0.254 26 A C 0.481 178.090 177.584 0.041 0.000 1.091 26 A CA -0.093 52.022 52.037 0.130 0.000 0.768 26 A CB 0.289 19.391 19.000 0.170 0.000 1.028 26 A HN -0.018 nan 8.150 nan 0.000 0.498 27 K N 3.153 123.556 120.400 0.005 0.000 2.350 27 K HA 0.246 4.572 4.320 0.010 0.000 0.279 27 K C -2.285 174.294 176.600 -0.034 0.000 1.027 27 K CA -1.261 55.017 56.287 -0.014 0.000 0.969 27 K CB 0.412 32.898 32.500 -0.024 0.000 0.954 27 K HN 0.548 nan 8.250 nan 0.000 0.474 28 P HA 0.003 nan 4.420 nan 0.000 0.268 28 P C -0.247 177.029 177.300 -0.040 0.000 1.204 28 P CA -0.143 62.940 63.100 -0.027 0.000 0.768 28 P CB 0.737 32.427 31.700 -0.016 0.000 0.842 29 S N 3.036 118.706 115.700 -0.049 0.000 2.548 29 S HA 0.285 4.761 4.470 0.010 0.000 0.277 29 S C -1.336 173.241 174.600 -0.038 0.000 1.315 29 S CA -1.220 56.947 58.200 -0.056 0.000 1.050 29 S CB -0.026 63.131 63.200 -0.071 0.000 0.918 29 S HN 0.259 nan 8.310 nan 0.000 0.497 30 P HA 0.082 nan 4.420 nan 0.000 0.233 30 P C 0.127 177.415 177.300 -0.021 0.000 1.167 30 P CA 0.187 63.273 63.100 -0.023 0.000 0.770 30 P CB 0.077 31.765 31.700 -0.019 0.000 0.837 31 S N 1.207 116.891 115.700 -0.026 0.000 2.564 31 S HA 0.178 4.654 4.470 0.010 0.000 0.278 31 S C -1.168 173.419 174.600 -0.021 0.000 1.333 31 S CA -1.196 56.991 58.200 -0.022 0.000 1.048 31 S CB 0.190 63.374 63.200 -0.026 0.000 0.900 31 S HN 0.011 nan 8.310 nan 0.000 0.505 32 P HA 0.070 nan 4.420 nan 0.000 0.240 32 P C -0.540 176.751 177.300 -0.016 0.000 1.190 32 P CA 0.268 63.359 63.100 -0.014 0.000 0.781 32 P CB 0.089 31.782 31.700 -0.011 0.000 0.931 33 K N 2.445 122.835 120.400 -0.017 0.000 2.448 33 K HA 0.170 4.496 4.320 0.010 0.000 0.278 33 K C -2.072 174.513 176.600 -0.025 0.000 1.009 33 K CA -1.637 54.638 56.287 -0.019 0.000 0.995 33 K CB -0.517 31.972 32.500 -0.018 0.000 0.917 33 K HN 0.135 nan 8.250 nan 0.000 0.481 34 P HA -0.046 nan 4.420 nan 0.000 0.265 34 P C 0.031 177.310 177.300 -0.034 0.000 1.193 34 P CA 0.058 63.141 63.100 -0.028 0.000 0.765 34 P CB 0.436 32.118 31.700 -0.029 0.000 0.823 35 I N 3.659 124.209 120.570 -0.033 0.000 2.815 35 I HA 0.012 4.188 4.170 0.010 0.000 0.291 35 I C 0.097 176.190 176.117 -0.040 0.000 1.209 35 I CA 0.159 61.437 61.300 -0.036 0.000 1.431 35 I CB 0.128 38.111 38.000 -0.030 0.000 1.351 35 I HN 0.210 nan 8.210 nan 0.000 0.585 36 I N 8.244 128.789 120.570 -0.042 0.000 2.382 36 I HA 0.300 4.476 4.170 0.010 0.000 0.286 36 I C -0.500 175.602 176.117 -0.025 0.000 1.002 36 I CA -0.701 60.571 61.300 -0.048 0.000 1.135 36 I CB 1.160 39.125 38.000 -0.059 0.000 1.288 36 I HN 0.442 nan 8.210 nan 0.000 0.448 37 K N 7.145 127.535 120.400 -0.017 0.000 2.263 37 K HA 0.469 4.795 4.320 0.010 0.000 0.272 37 K C 0.160 176.783 176.600 0.038 0.000 1.033 37 K CA -0.391 55.909 56.287 0.022 0.000 0.884 37 K CB 1.691 34.208 32.500 0.029 0.000 1.107 37 K HN 0.619 nan 8.250 nan 0.000 0.460 38 L N 1.726 123.001 121.223 0.086 0.000 2.808 38 L HA 0.031 4.377 4.340 0.010 0.000 0.246 38 L C 1.437 178.408 176.870 0.169 0.000 1.153 38 L CA 0.091 55.014 54.840 0.138 0.000 0.956 38 L CB 0.351 42.523 42.059 0.188 0.000 1.270 38 L HN 0.558 nan 8.230 nan 0.000 0.528 39 S N -1.602 114.191 115.700 0.156 0.000 2.503 39 S HA 0.109 4.584 4.470 0.010 0.000 0.217 39 S C 0.745 175.444 174.600 0.165 0.000 0.999 39 S CA -0.241 58.062 58.200 0.173 0.000 0.914 39 S CB 0.019 63.320 63.200 0.169 0.000 0.782 39 S HN 0.039 nan 8.310 nan 0.000 0.520 40 V N 2.856 122.852 119.914 0.138 0.000 2.408 40 V HA 0.532 4.658 4.120 0.010 0.000 0.267 40 V C 1.248 177.437 176.094 0.158 0.000 1.047 40 V CA -0.133 62.242 62.300 0.126 0.000 0.937 40 V CB 0.647 32.519 31.823 0.083 0.000 0.999 40 V HN 0.470 nan 8.190 nan 0.000 0.472 41 G N 3.045 111.969 108.800 0.207 0.000 3.375 41 G HA2 0.043 4.009 3.960 0.010 0.000 0.247 41 G HA3 0.043 4.009 3.960 0.010 0.000 0.247 41 G C 0.112 175.117 174.900 0.174 0.000 1.343 41 G CA -0.069 45.198 45.100 0.278 0.000 1.368 41 G HN 0.700 nan 8.290 nan 0.000 0.549 42 D N 0.343 120.805 120.400 0.104 0.000 2.381 42 D HA 0.288 4.933 4.640 0.010 0.000 0.235 42 D C -1.304 175.015 176.300 0.031 0.000 1.068 42 D CA -2.413 51.623 54.000 0.060 0.000 0.832 42 D CB 2.383 43.211 40.800 0.048 0.000 1.101 42 D HN 0.022 nan 8.370 nan 0.000 0.515 43 P HA -0.015 nan 4.420 nan 0.000 0.245 43 P C 0.822 178.113 177.300 -0.014 0.000 1.212 43 P CA 0.532 63.627 63.100 -0.007 0.000 0.774 43 P CB 0.086 31.777 31.700 -0.015 0.000 0.999 44 T N -4.137 110.408 114.554 -0.014 0.000 3.086 44 T HA 0.147 4.502 4.350 0.010 0.000 0.250 44 T C 1.788 176.483 174.700 -0.007 0.000 1.074 44 T CA -0.142 61.948 62.100 -0.017 0.000 0.988 44 T CB -0.820 68.036 68.868 -0.021 0.000 0.988 44 T HN -0.067 nan 8.240 nan 0.000 0.530 45 L N 1.329 122.550 121.223 -0.003 0.000 1.978 45 L HA -0.125 4.221 4.340 0.010 0.000 0.218 45 L C 2.198 179.060 176.870 -0.013 0.000 1.075 45 L CA 1.927 56.764 54.840 -0.004 0.000 0.767 45 L CB -0.388 41.669 42.059 -0.003 0.000 0.890 45 L HN 0.342 nan 8.230 nan 0.000 0.434 46 D N -0.744 119.644 120.400 -0.020 0.000 2.350 46 D HA -0.017 4.629 4.640 0.010 0.000 0.213 46 D C 0.544 176.832 176.300 -0.020 0.000 1.031 46 D CA 0.145 54.129 54.000 -0.027 0.000 0.861 46 D CB 0.367 41.142 40.800 -0.042 0.000 0.926 46 D HN 0.267 nan 8.370 nan 0.000 0.520 47 K N 0.630 121.022 120.400 -0.014 0.000 3.281 47 K HA -0.158 4.168 4.320 0.010 0.000 0.295 47 K C 0.769 177.362 176.600 -0.011 0.000 1.233 47 K CA 0.682 56.964 56.287 -0.009 0.000 0.866 47 K CB -1.531 30.967 32.500 -0.004 0.000 1.265 47 K HN 0.259 nan 8.250 nan 0.000 0.482 48 N N 0.725 119.415 118.700 -0.016 0.000 2.424 48 N HA -0.041 4.705 4.740 0.010 0.000 0.178 48 N C 0.385 175.883 175.510 -0.020 0.000 1.060 48 N CA 0.475 53.514 53.050 -0.019 0.000 0.901 48 N CB 0.227 38.700 38.487 -0.023 0.000 0.979 48 N HN 0.258 nan 8.380 nan 0.000 0.451 49 L N 1.372 122.584 121.223 -0.019 0.000 2.319 49 L HA 0.508 4.854 4.340 0.010 0.000 0.281 49 L C -0.745 176.121 176.870 -0.007 0.000 1.005 49 L CA -0.592 54.234 54.840 -0.024 0.000 0.828 49 L CB 1.817 43.860 42.059 -0.026 0.000 1.227 49 L HN -0.098 nan 8.230 nan 0.000 0.415 50 L N 1.876 123.112 121.223 0.021 0.000 2.354 50 L HA 0.561 4.906 4.340 0.010 0.000 0.269 50 L C 0.404 177.367 176.870 0.155 0.000 1.005 50 L CA -0.432 54.444 54.840 0.061 0.000 0.819 50 L CB 2.310 44.415 42.059 0.078 0.000 1.311 50 L HN 0.446 nan 8.230 nan 0.000 0.423 51 T N 0.303 114.885 114.554 0.047 0.000 2.788 51 T HA 0.242 4.598 4.350 0.010 0.000 0.287 51 T C 0.360 174.990 174.700 -0.118 0.000 1.007 51 T CA -0.493 61.602 62.100 -0.008 0.000 1.005 51 T CB 0.737 69.489 68.868 -0.193 0.000 1.012 51 T HN 0.734 nan 8.240 nan 0.000 0.530 52 S N 1.577 117.086 115.700 -0.318 0.000 2.576 52 S HA 0.419 4.894 4.470 0.010 0.000 0.276 52 S C 1.503 175.972 174.600 -0.218 0.000 1.339 52 S CA -0.322 57.571 58.200 -0.513 0.000 1.039 52 S CB 0.888 63.827 63.200 -0.435 0.000 0.902 52 S HN 0.876 nan 8.310 nan 0.000 0.516 53 A N 2.888 125.596 122.820 -0.187 0.000 1.930 53 A HA 0.199 4.525 4.320 0.010 0.000 0.217 53 A C 2.375 179.932 177.584 -0.045 0.000 1.175 53 A CA 1.463 53.457 52.037 -0.072 0.000 0.627 53 A CB -1.546 17.425 19.000 -0.049 0.000 0.815 53 A HN 1.333 nan 8.150 nan 0.000 0.443 54 A N -0.617 122.163 122.820 -0.067 0.000 1.883 54 A HA -0.266 4.060 4.320 0.010 0.000 0.217 54 A C 2.217 179.797 177.584 -0.007 0.000 1.186 54 A CA 1.934 53.951 52.037 -0.035 0.000 0.624 54 A CB -0.638 18.335 19.000 -0.044 0.000 0.822 54 A HN 0.665 nan 8.150 nan 0.000 0.444 55 Q N -0.451 119.345 119.800 -0.008 0.000 2.020 55 Q HA -0.148 4.197 4.340 0.010 0.000 0.202 55 Q C 2.055 178.135 176.000 0.133 0.000 0.982 55 Q CA 1.822 57.663 55.803 0.063 0.000 0.838 55 Q CB -0.260 28.512 28.738 0.058 0.000 0.899 55 Q HN 0.704 nan 8.270 nan 0.000 0.423 56 I N 0.906 121.559 120.570 0.138 0.000 2.208 56 I HA -0.321 3.855 4.170 0.010 0.000 0.245 56 I C 2.669 178.833 176.117 0.078 0.000 1.097 56 I CA 1.340 62.739 61.300 0.165 0.000 1.363 56 I CB -0.406 37.675 38.000 0.136 0.000 1.051 56 I HN 0.254 nan 8.210 nan 0.000 0.413 57 K N 1.371 121.797 120.400 0.044 0.000 2.009 57 K HA -0.279 4.047 4.320 0.010 0.000 0.210 57 K C 2.242 178.854 176.600 0.019 0.000 1.049 57 K CA 1.831 58.132 56.287 0.023 0.000 0.929 57 K CB -0.060 32.447 32.500 0.012 0.000 0.714 57 K HN -0.048 nan 8.250 nan 0.000 0.440 58 K N 1.106 121.521 120.400 0.025 0.000 2.147 58 K HA -0.135 4.191 4.320 0.010 0.000 0.205 58 K C 1.995 178.602 176.600 0.012 0.000 1.049 58 K CA 0.912 57.211 56.287 0.020 0.000 0.936 58 K CB -0.467 32.049 32.500 0.027 0.000 0.722 58 K HN 0.160 nan 8.250 nan 0.000 0.446 59 L N 1.184 122.416 121.223 0.016 0.000 1.994 59 L HA -0.150 4.196 4.340 0.010 0.000 0.208 59 L C 1.662 178.498 176.870 -0.057 0.000 1.071 59 L CA 1.963 56.778 54.840 -0.041 0.000 0.745 59 L CB -0.558 41.447 42.059 -0.090 0.000 0.892 59 L HN 0.116 nan 8.230 nan 0.000 0.431 60 K N -0.497 119.882 120.400 -0.035 0.000 2.097 60 K HA -0.173 4.153 4.320 0.010 0.000 0.206 60 K C 1.926 178.510 176.600 -0.027 0.000 1.049 60 K CA 1.786 58.052 56.287 -0.035 0.000 0.933 60 K CB -0.210 32.279 32.500 -0.018 0.000 0.717 60 K HN 0.490 nan 8.250 nan 0.000 0.442 61 E N 0.524 120.716 120.200 -0.015 0.000 2.106 61 E HA -0.166 4.189 4.350 0.010 0.000 0.192 61 E C 2.100 178.692 176.600 -0.012 0.000 0.984 61 E CA 0.990 57.384 56.400 -0.010 0.000 0.806 61 E CB -0.113 29.586 29.700 -0.001 0.000 0.750 61 E HN 0.346 nan 8.360 nan 0.000 0.458 62 A N 1.238 124.049 122.820 -0.015 0.000 1.930 62 A HA -0.143 4.183 4.320 0.010 0.000 0.217 62 A C 2.156 179.720 177.584 -0.033 0.000 1.175 62 A CA 0.944 52.973 52.037 -0.014 0.000 0.627 62 A CB -0.486 18.507 19.000 -0.012 0.000 0.815 62 A HN 0.120 nan 8.150 nan 0.000 0.443 63 I N -0.282 120.257 120.570 -0.052 0.000 2.252 63 I HA -0.192 3.984 4.170 0.010 0.000 0.245 63 I C 1.746 177.835 176.117 -0.046 0.000 1.102 63 I CA 1.311 62.573 61.300 -0.064 0.000 1.385 63 I CB -0.362 37.591 38.000 -0.079 0.000 1.064 63 I HN 0.202 nan 8.210 nan 0.000 0.414 64 D N 0.425 120.804 120.400 -0.034 0.000 2.144 64 D HA -0.143 4.503 4.640 0.010 0.000 0.200 64 D C 2.406 178.695 176.300 -0.019 0.000 0.978 64 D CA 1.709 55.694 54.000 -0.025 0.000 0.833 64 D CB -0.210 40.578 40.800 -0.019 0.000 0.961 64 D HN 0.327 nan 8.370 nan 0.000 0.470 65 S N 0.293 115.984 115.700 -0.014 0.000 2.370 65 S HA -0.256 4.220 4.470 0.010 0.000 0.226 65 S C 1.105 175.701 174.600 -0.007 0.000 1.033 65 S CA 1.477 59.674 58.200 -0.006 0.000 1.011 65 S CB -0.287 62.914 63.200 0.003 0.000 0.852 65 S HN 0.344 nan 8.310 nan 0.000 0.457 66 Q N -0.584 119.207 119.800 -0.015 0.000 2.503 66 Q HA -0.187 4.159 4.340 0.010 0.000 0.267 66 Q C 0.062 176.059 176.000 -0.005 0.000 1.030 66 Q CA 1.123 56.914 55.803 -0.020 0.000 1.041 66 Q CB -1.746 26.979 28.738 -0.022 0.000 1.406 66 Q HN 0.808 nan 8.270 nan 0.000 0.524 67 E N -1.408 118.800 120.200 0.013 0.000 2.538 67 E HA 0.119 4.474 4.350 0.010 0.000 0.207 67 E C 0.260 176.912 176.600 0.086 0.000 1.002 67 E CA 0.016 56.441 56.400 0.041 0.000 0.952 67 E CB 0.718 30.442 29.700 0.041 0.000 1.031 67 E HN 0.388 nan 8.360 nan 0.000 0.476 68 C N 1.096 120.426 119.300 0.050 0.000 3.125 68 C HA 0.246 4.712 4.460 0.010 0.000 0.284 68 C C 1.278 176.184 174.990 -0.140 0.000 1.386 68 C CA -0.507 58.540 59.018 0.049 0.000 1.763 68 C CB -0.682 27.080 27.740 0.037 0.000 2.377 68 C HN 0.378 nan 8.230 nan 0.000 0.620 69 N N 1.365 119.997 118.700 -0.113 0.000 2.373 69 N HA 0.071 4.817 4.740 0.010 0.000 0.181 69 N C 1.112 176.489 175.510 -0.221 0.000 1.082 69 N CA 0.322 53.264 53.050 -0.181 0.000 0.885 69 N CB 0.261 38.669 38.487 -0.132 0.000 0.977 69 N HN 0.586 nan 8.380 nan 0.000 0.462 70 G N -0.296 108.421 108.800 -0.138 0.000 2.508 70 G HA2 0.242 4.208 3.960 0.010 0.000 0.278 70 G HA3 0.242 4.208 3.960 0.010 0.000 0.278 70 G C -0.750 174.057 174.900 -0.156 0.000 1.389 70 G CA -0.342 44.679 45.100 -0.133 0.000 1.050 70 G HN 0.009 nan 8.290 nan 0.000 0.522 71 Y N -0.896 119.456 120.300 0.087 0.000 2.346 71 Y HA 0.428 4.985 4.550 0.011 0.000 0.330 71 Y C 0.009 176.113 175.900 0.340 0.000 1.178 71 Y CA 0.253 58.426 58.100 0.122 0.000 1.331 71 Y CB 0.780 39.294 38.460 0.089 0.000 1.253 71 Y HN 0.097 nan 8.280 nan 0.000 0.529 72 F N 2.724 122.786 119.950 0.187 0.000 2.538 72 F HA 0.516 5.049 4.527 0.009 0.000 0.325 72 F C -1.944 173.920 175.800 0.107 0.000 1.066 72 F CA -3.586 54.480 58.000 0.109 0.000 0.946 72 F CB 0.760 39.804 39.000 0.074 0.000 1.199 72 F HN 0.336 nan 8.300 nan 0.000 0.473 73 P HA 0.050 nan 4.420 nan 0.000 0.266 73 P C 0.791 178.179 177.300 0.147 0.000 1.193 73 P CA 0.241 63.413 63.100 0.118 0.000 0.770 73 P CB 0.185 31.913 31.700 0.046 0.000 0.836 74 T N -2.285 112.333 114.554 0.107 0.000 2.962 74 T HA -0.105 4.250 4.350 0.010 0.000 0.270 74 T C 1.314 176.078 174.700 0.106 0.000 1.088 74 T CA 1.223 63.390 62.100 0.112 0.000 1.127 74 T CB -0.958 67.959 68.868 0.081 0.000 0.883 74 T HN 0.289 nan 8.240 nan 0.000 0.493 75 V N -1.829 118.133 119.914 0.081 0.000 3.306 75 V HA 0.605 4.730 4.120 0.010 0.000 0.264 75 V C 1.153 177.301 176.094 0.091 0.000 1.149 75 V CA -0.002 62.339 62.300 0.068 0.000 1.143 75 V CB -1.396 30.447 31.823 0.032 0.000 0.767 75 V HN 0.951 nan 8.190 nan 0.000 0.476 76 G N 0.499 109.370 108.800 0.119 0.000 2.459 76 G HA2 0.138 4.103 3.960 0.010 0.000 0.685 76 G HA3 0.138 4.103 3.960 0.010 0.000 0.685 76 G C -0.374 174.572 174.900 0.077 0.000 1.303 76 G CA -0.350 44.840 45.100 0.149 0.000 0.907 76 G HN 1.358 nan 8.290 nan 0.000 0.632 77 S N 0.777 116.512 115.700 0.058 0.000 2.579 77 S HA 0.559 5.034 4.470 0.010 0.000 0.275 77 S C -0.836 173.703 174.600 -0.101 0.000 1.345 77 S CA -0.030 58.056 58.200 -0.190 0.000 1.031 77 S CB 1.693 64.629 63.200 -0.439 0.000 0.892 77 S HN 0.448 nan 8.310 nan 0.000 0.529 78 P HA -0.089 nan 4.420 nan 0.000 0.216 78 P C 1.468 178.730 177.300 -0.064 0.000 1.153 78 P CA 1.109 64.161 63.100 -0.080 0.000 0.848 78 P CB 0.016 31.666 31.700 -0.084 0.000 0.787 79 E N -0.354 119.800 120.200 -0.076 0.000 2.058 79 E HA -0.228 4.128 4.350 0.010 0.000 0.194 79 E C 1.935 178.517 176.600 -0.030 0.000 0.997 79 E CA 1.428 57.800 56.400 -0.047 0.000 0.801 79 E CB -0.457 29.216 29.700 -0.045 0.000 0.746 79 E HN 0.079 nan 8.360 nan 0.000 0.450 80 A N 0.791 123.603 122.820 -0.014 0.000 1.930 80 A HA -0.140 4.186 4.320 0.010 0.000 0.217 80 A C 2.096 179.654 177.584 -0.043 0.000 1.175 80 A CA 1.265 53.303 52.037 0.003 0.000 0.627 80 A CB -0.320 18.724 19.000 0.073 0.000 0.815 80 A HN 0.127 nan 8.150 nan 0.000 0.443 81 R N -0.822 119.656 120.500 -0.037 0.000 2.092 81 R HA -0.097 4.249 4.340 0.010 0.000 0.231 81 R C 2.183 178.439 176.300 -0.073 0.000 1.119 81 R CA 1.384 57.449 56.100 -0.058 0.000 0.970 81 R CB -0.152 30.130 30.300 -0.030 0.000 0.864 81 R HN 0.586 nan 8.270 nan 0.000 0.440 82 E N 0.721 120.889 120.200 -0.052 0.000 2.106 82 E HA -0.101 4.255 4.350 0.010 0.000 0.192 82 E C 1.735 178.312 176.600 -0.039 0.000 0.984 82 E CA 1.508 57.885 56.400 -0.040 0.000 0.806 82 E CB -0.112 29.571 29.700 -0.029 0.000 0.750 82 E HN 0.313 nan 8.360 nan 0.000 0.458 83 A N -0.019 122.770 122.820 -0.052 0.000 1.902 83 A HA -0.123 4.203 4.320 0.010 0.000 0.217 83 A C 2.479 180.023 177.584 -0.067 0.000 1.181 83 A CA 1.605 53.615 52.037 -0.046 0.000 0.623 83 A CB -0.737 18.227 19.000 -0.061 0.000 0.818 83 A HN 0.196 nan 8.150 nan 0.000 0.443 84 V N -0.176 119.613 119.914 -0.208 0.000 2.307 84 V HA -0.227 3.899 4.120 0.010 0.000 0.245 84 V C 3.061 179.095 176.094 -0.099 0.000 1.045 84 V CA 1.916 63.984 62.300 -0.387 0.000 1.024 84 V CB -1.221 30.100 31.823 -0.835 0.000 0.651 84 V HN 0.614 nan 8.190 nan 0.000 0.449 85 A N -0.272 122.503 122.820 -0.075 0.000 1.877 85 A HA -0.226 4.099 4.320 0.010 0.000 0.216 85 A C 2.403 180.025 177.584 0.063 0.000 1.186 85 A CA 2.557 54.597 52.037 0.005 0.000 0.620 85 A CB -1.012 17.977 19.000 -0.018 0.000 0.822 85 A HN 0.497 nan 8.150 nan 0.000 0.443 86 T N -1.906 112.677 114.554 0.047 0.000 2.746 86 T HA -0.182 4.174 4.350 0.010 0.000 0.267 86 T C 1.493 176.242 174.700 0.081 0.000 1.039 86 T CA 1.486 63.615 62.100 0.049 0.000 1.142 86 T CB -0.311 68.580 68.868 0.038 0.000 0.866 86 T HN 0.739 nan 8.240 nan 0.000 0.444 87 W N 0.337 121.605 121.300 -0.054 0.000 2.402 87 W HA 0.028 4.707 4.660 0.032 0.000 0.286 87 W C 2.045 178.497 176.519 -0.111 0.000 1.221 87 W CA 0.217 57.514 57.345 -0.081 0.000 1.257 87 W CB -0.266 29.165 29.460 -0.049 0.000 1.120 87 W HN 0.252 nan 8.180 nan 0.000 0.551 88 W N 1.090 122.299 121.300 -0.151 0.000 2.407 88 W HA -0.102 4.560 4.660 0.003 0.000 0.305 88 W C 2.248 178.590 176.519 -0.294 0.000 1.196 88 W CA 1.654 58.868 57.345 -0.217 0.000 1.311 88 W CB -0.578 28.949 29.460 0.111 0.000 1.135 88 W HN -0.165 nan 8.180 nan 0.000 0.514 89 R N 0.229 120.747 120.500 0.030 0.000 2.080 89 R HA -0.206 4.140 4.340 0.010 0.000 0.236 89 R C 1.873 178.022 176.300 -0.251 0.000 1.137 89 R CA 2.079 58.135 56.100 -0.073 0.000 0.943 89 R CB -0.881 29.396 30.300 -0.039 0.000 0.846 89 R HN 0.326 nan 8.270 nan 0.000 0.431 90 N N -0.591 117.943 118.700 -0.277 0.000 2.289 90 N HA -0.093 4.653 4.740 0.010 0.000 0.184 90 N C 1.416 176.618 175.510 -0.513 0.000 1.016 90 N CA 1.071 53.933 53.050 -0.314 0.000 0.872 90 N CB 0.125 38.483 38.487 -0.215 0.000 0.973 90 N HN 0.099 nan 8.380 nan 0.000 0.433 91 S N -0.361 114.796 115.700 -0.906 0.000 2.452 91 S HA 0.138 4.613 4.470 0.010 0.000 0.225 91 S C 0.722 174.669 174.600 -1.087 0.000 1.057 91 S CA 0.389 57.858 58.200 -1.219 0.000 0.949 91 S CB 0.193 61.983 63.200 -2.350 0.000 0.836 91 S HN 0.231 nan 8.310 nan 0.000 0.518 92 F N 0.772 120.309 119.950 -0.687 0.000 2.706 92 F HA 0.457 4.987 4.527 0.005 0.000 0.313 92 F C 0.070 175.530 175.800 -0.567 0.000 1.096 92 F CA -0.647 56.998 58.000 -0.591 0.000 1.219 92 F CB 0.205 38.826 39.000 -0.632 0.000 1.051 92 F HN -0.145 nan 8.300 nan 0.000 0.568 93 V N 0.655 120.268 119.914 -0.502 0.000 2.313 93 V HA 0.208 4.333 4.120 0.010 0.000 0.278 93 V C 0.232 176.040 176.094 -0.477 0.000 1.017 93 V CA -0.312 61.786 62.300 -0.337 0.000 0.823 93 V CB 0.856 32.605 31.823 -0.122 0.000 1.010 93 V HN 0.289 nan 8.190 nan 0.000 0.443 94 H N 2.069 121.074 119.070 -0.109 0.000 2.476 94 H HA 0.240 4.802 4.556 0.011 0.000 0.292 94 H C 0.681 175.960 175.328 -0.081 0.000 1.019 94 H CA 0.113 56.102 56.048 -0.098 0.000 1.330 94 H CB 0.345 30.046 29.762 -0.101 0.000 1.451 94 H HN 0.391 nan 8.280 nan 0.000 0.535 95 K N 2.022 122.424 120.400 0.002 0.000 2.419 95 K HA -0.082 4.244 4.320 0.010 0.000 0.282 95 K C 0.645 177.234 176.600 -0.019 0.000 1.056 95 K CA 0.095 56.376 56.287 -0.011 0.000 1.035 95 K CB 1.052 33.535 32.500 -0.028 0.000 0.921 95 K HN 0.241 nan 8.250 nan 0.000 0.472 96 E N 3.184 123.379 120.200 -0.008 0.000 2.130 96 E HA -0.225 4.131 4.350 0.010 0.000 0.196 96 E C 0.740 177.332 176.600 -0.013 0.000 0.998 96 E CA 1.757 58.150 56.400 -0.013 0.000 0.806 96 E CB 0.194 29.890 29.700 -0.006 0.000 0.738 96 E HN 0.543 nan 8.360 nan 0.000 0.459 97 E N -0.512 119.684 120.200 -0.007 0.000 2.347 97 E HA -0.055 4.300 4.350 0.010 0.000 0.196 97 E C 1.644 178.239 176.600 -0.007 0.000 1.008 97 E CA 0.591 56.990 56.400 -0.002 0.000 0.852 97 E CB -0.077 29.628 29.700 0.009 0.000 0.783 97 E HN 0.319 nan 8.360 nan 0.000 0.505 98 L N 0.170 121.383 121.223 -0.017 0.000 2.529 98 L HA 0.120 4.466 4.340 0.010 0.000 0.223 98 L C 1.814 178.666 176.870 -0.030 0.000 1.113 98 L CA 0.261 55.086 54.840 -0.025 0.000 0.861 98 L CB 0.003 42.043 42.059 -0.032 0.000 1.012 98 L HN 0.009 nan 8.230 nan 0.000 0.461 99 K N 0.334 120.715 120.400 -0.032 0.000 2.147 99 K HA -0.144 4.182 4.320 0.010 0.000 0.205 99 K C 2.319 178.906 176.600 -0.022 0.000 1.049 99 K CA 1.613 57.881 56.287 -0.033 0.000 0.936 99 K CB -0.075 32.401 32.500 -0.040 0.000 0.722 99 K HN 0.314 nan 8.250 nan 0.000 0.446 100 S N 0.362 116.050 115.700 -0.020 0.000 2.474 100 S HA -0.118 4.358 4.470 0.010 0.000 0.235 100 S C 1.956 176.542 174.600 -0.022 0.000 0.997 100 S CA 1.508 59.698 58.200 -0.017 0.000 0.949 100 S CB -0.529 62.663 63.200 -0.013 0.000 0.766 100 S HN 0.397 nan 8.310 nan 0.000 0.517 101 T N -0.331 114.204 114.554 -0.032 0.000 3.085 101 T HA 0.268 4.624 4.350 0.010 0.000 0.263 101 T C 0.669 175.344 174.700 -0.042 0.000 1.127 101 T CA -0.072 61.997 62.100 -0.051 0.000 1.103 101 T CB -0.485 68.336 68.868 -0.078 0.000 0.921 101 T HN 0.331 nan 8.240 nan 0.000 0.510 102 I N 4.117 124.675 120.570 -0.019 0.000 2.307 102 I HA 0.459 4.634 4.170 0.010 0.000 0.287 102 I C 0.041 176.156 176.117 -0.004 0.000 1.054 102 I CA -1.369 59.927 61.300 -0.007 0.000 1.218 102 I CB 0.302 38.323 38.000 0.035 0.000 1.398 102 I HN 0.175 nan 8.210 nan 0.000 0.475 103 V N 3.780 123.691 119.914 -0.005 0.000 2.914 103 V HA 0.527 4.652 4.120 0.010 0.000 0.314 103 V C 1.089 177.180 176.094 -0.006 0.000 1.084 103 V CA -1.007 61.291 62.300 -0.003 0.000 0.963 103 V CB 2.047 33.872 31.823 0.002 0.000 1.025 103 V HN 0.747 nan 8.190 nan 0.000 0.432 104 K N 0.245 120.637 120.400 -0.013 0.000 2.152 104 K HA -0.149 4.176 4.320 0.010 0.000 0.206 104 K C 1.008 177.600 176.600 -0.013 0.000 1.048 104 K CA 2.250 58.524 56.287 -0.022 0.000 0.933 104 K CB -0.280 32.205 32.500 -0.026 0.000 0.721 104 K HN 0.725 nan 8.250 nan 0.000 0.447 105 D N 0.819 121.217 120.400 -0.004 0.000 2.348 105 D HA -0.051 4.595 4.640 0.010 0.000 0.216 105 D C 0.556 176.861 176.300 0.007 0.000 0.970 105 D CA 0.578 54.577 54.000 -0.002 0.000 0.889 105 D CB 0.014 40.815 40.800 0.000 0.000 0.912 105 D HN 0.344 nan 8.370 nan 0.000 0.524 106 N N 0.186 118.906 118.700 0.033 0.000 2.235 106 N HA 0.041 4.787 4.740 0.010 0.000 0.209 106 N C -0.363 175.178 175.510 0.052 0.000 1.122 106 N CA 0.053 53.154 53.050 0.085 0.000 0.845 106 N CB 1.728 40.331 38.487 0.193 0.000 1.004 106 N HN -0.046 nan 8.380 nan 0.000 0.499 107 V N 1.427 121.347 119.914 0.011 0.000 2.398 107 V HA 0.364 4.490 4.120 0.010 0.000 0.286 107 V C 0.031 176.140 176.094 0.024 0.000 1.026 107 V CA -0.699 61.605 62.300 0.007 0.000 0.868 107 V CB 2.184 33.982 31.823 -0.041 0.000 0.982 107 V HN -0.225 nan 8.190 nan 0.000 0.443 108 V N 6.519 126.464 119.914 0.051 0.000 2.326 108 V HA 0.387 4.512 4.120 0.010 0.000 0.281 108 V C 0.169 176.329 176.094 0.111 0.000 1.015 108 V CA -0.472 61.860 62.300 0.053 0.000 0.823 108 V CB 1.328 33.157 31.823 0.009 0.000 1.009 108 V HN 0.653 nan 8.190 nan 0.000 0.436 109 L N 4.388 125.693 121.223 0.137 0.000 2.482 109 L HA 0.420 4.766 4.340 0.010 0.000 0.273 109 L C 0.458 177.420 176.870 0.153 0.000 1.228 109 L CA 0.154 55.110 54.840 0.194 0.000 0.827 109 L CB 0.593 42.773 42.059 0.201 0.000 1.099 109 L HN 0.910 nan 8.230 nan 0.000 0.494 110 C N -1.187 118.218 119.300 0.174 0.000 3.332 110 C HA 0.421 4.887 4.460 0.010 0.000 0.329 110 C C 0.273 175.428 174.990 0.274 0.000 1.434 110 C CA -1.025 58.100 59.018 0.178 0.000 1.314 110 C CB 1.473 29.186 27.740 -0.045 0.000 1.664 110 C HN 0.721 nan 8.230 nan 0.000 0.457 111 S N 0.986 116.984 115.700 0.496 0.000 3.940 111 S HA 0.535 5.011 4.470 0.010 0.000 0.210 111 S C 0.604 175.311 174.600 0.178 0.000 1.419 111 S CA 1.246 59.598 58.200 0.253 0.000 0.912 111 S CB -1.534 61.722 63.200 0.093 0.000 1.489 111 S HN 2.746 nan 8.310 nan 0.000 0.469 112 G N 2.081 110.951 108.800 0.117 0.000 2.796 112 G HA2 -0.127 3.838 3.960 0.010 0.000 0.571 112 G HA3 -0.127 3.838 3.960 0.010 0.000 0.571 112 G C 0.778 175.690 174.900 0.021 0.000 1.370 112 G CA -0.364 44.760 45.100 0.039 0.000 0.856 112 G HN 0.941 nan 8.290 nan 0.000 0.538 113 G N -0.511 108.263 108.800 -0.045 0.000 2.446 113 G HA2 -0.011 3.955 3.960 0.010 0.000 0.217 113 G HA3 -0.011 3.955 3.960 0.010 0.000 0.217 113 G C 2.208 177.135 174.900 0.046 0.000 1.168 113 G CA 2.197 47.275 45.100 -0.037 0.000 0.771 113 G HN 1.453 nan 8.290 nan 0.000 0.551 114 S N -0.615 115.072 115.700 -0.021 0.000 2.365 114 S HA -0.206 4.270 4.470 0.010 0.000 0.225 114 S C 1.978 176.655 174.600 0.128 0.000 1.039 114 S CA 1.442 59.543 58.200 -0.165 0.000 1.033 114 S CB -0.555 62.397 63.200 -0.414 0.000 0.887 114 S HN 0.669 nan 8.310 nan 0.000 0.447 115 H N 0.386 119.482 119.070 0.043 0.000 2.357 115 H HA -0.068 4.490 4.556 0.003 0.000 0.301 115 H C 2.379 177.761 175.328 0.090 0.000 1.082 115 H CA 1.133 57.233 56.048 0.086 0.000 1.342 115 H CB -0.477 29.324 29.762 0.065 0.000 1.389 115 H HN 0.449 nan 8.280 nan 0.000 0.511 116 G N 1.140 109.948 108.800 0.013 0.000 2.440 116 G HA2 -0.236 3.729 3.960 0.010 0.000 0.218 116 G HA3 -0.236 3.729 3.960 0.010 0.000 0.218 116 G C 1.789 176.700 174.900 0.019 0.000 1.154 116 G CA 1.033 46.111 45.100 -0.036 0.000 0.767 116 G HN 0.401 nan 8.290 nan 0.000 0.552 117 I N 0.036 120.714 120.570 0.179 0.000 2.252 117 I HA -0.108 4.067 4.170 0.010 0.000 0.245 117 I C 2.565 178.728 176.117 0.077 0.000 1.102 117 I CA 0.500 61.939 61.300 0.232 0.000 1.385 117 I CB -0.256 38.078 38.000 0.557 0.000 1.064 117 I HN 0.173 nan 8.210 nan 0.000 0.414 118 L N 0.712 122.021 121.223 0.143 0.000 2.012 118 L HA -0.244 4.102 4.340 0.010 0.000 0.210 118 L C 2.457 179.277 176.870 -0.084 0.000 1.073 118 L CA 2.020 56.894 54.840 0.056 0.000 0.748 118 L CB -0.495 41.684 42.059 0.201 0.000 0.891 118 L HN 0.151 nan 8.230 nan 0.000 0.431 119 M N -0.957 118.581 119.600 -0.103 0.000 2.086 119 M HA -0.193 4.293 4.480 0.010 0.000 0.261 119 M C 2.305 178.521 176.300 -0.141 0.000 1.067 119 M CA 1.989 57.208 55.300 -0.136 0.000 1.116 119 M CB -0.645 31.837 32.600 -0.197 0.000 1.348 119 M HN 0.445 nan 8.290 nan 0.000 0.407 120 A N 0.650 123.337 122.820 -0.223 0.000 1.865 120 A HA -0.165 4.161 4.320 0.010 0.000 0.217 120 A C 2.102 179.555 177.584 -0.218 0.000 1.191 120 A CA 1.744 53.616 52.037 -0.275 0.000 0.623 120 A CB -1.020 17.398 19.000 -0.970 0.000 0.826 120 A HN 0.471 nan 8.150 nan 0.000 0.444 121 I N 0.092 120.501 120.570 -0.268 0.000 2.252 121 I HA -0.200 3.976 4.170 0.010 0.000 0.245 121 I C 2.618 178.595 176.117 -0.233 0.000 1.102 121 I CA 1.809 62.981 61.300 -0.212 0.000 1.385 121 I CB -0.434 37.473 38.000 -0.155 0.000 1.064 121 I HN 0.545 nan 8.210 nan 0.000 0.414 122 T N -1.627 112.757 114.554 -0.282 0.000 3.113 122 T HA 0.201 4.557 4.350 0.010 0.000 0.256 122 T C 1.722 176.312 174.700 -0.182 0.000 1.131 122 T CA 0.546 62.457 62.100 -0.316 0.000 1.074 122 T CB 0.050 68.604 68.868 -0.524 0.000 0.944 122 T HN 0.283 nan 8.240 nan 0.000 0.516 123 A N 0.761 123.501 122.820 -0.134 0.000 2.067 123 A HA 0.448 4.774 4.320 0.010 0.000 0.217 123 A C 2.041 179.545 177.584 -0.133 0.000 1.156 123 A CA 0.712 52.706 52.037 -0.072 0.000 0.683 123 A CB -0.389 18.637 19.000 0.044 0.000 0.808 123 A HN 0.626 nan 8.150 nan 0.000 0.455 124 I N -2.442 117.991 120.570 -0.228 0.000 4.526 124 I HA 0.207 4.383 4.170 0.010 0.000 0.330 124 I C -0.693 175.299 176.117 -0.208 0.000 1.323 124 I CA 0.042 61.161 61.300 -0.301 0.000 1.218 124 I CB 0.982 38.598 38.000 -0.641 0.000 1.233 124 I HN 0.152 nan 8.210 nan 0.000 0.430 125 C N 1.837 121.035 119.300 -0.171 0.000 2.351 125 C HA 0.539 5.005 4.460 0.010 0.000 0.326 125 C C -0.282 174.659 174.990 -0.082 0.000 1.272 125 C CA -0.788 58.158 59.018 -0.120 0.000 1.650 125 C CB 0.922 28.590 27.740 -0.121 0.000 2.257 125 C HN 0.280 nan 8.230 nan 0.000 0.505 126 D N 0.845 121.217 120.400 -0.048 0.000 2.384 126 D HA 0.521 5.167 4.640 0.010 0.000 0.250 126 D C -0.028 176.269 176.300 -0.006 0.000 1.029 126 D CA -0.009 53.982 54.000 -0.015 0.000 0.990 126 D CB 1.815 42.610 40.800 -0.009 0.000 1.175 126 D HN 0.705 nan 8.370 nan 0.000 0.532 127 A N -0.274 122.555 122.820 0.016 0.000 2.548 127 A HA 0.419 4.745 4.320 0.010 0.000 0.247 127 A C 1.241 178.819 177.584 -0.010 0.000 1.067 127 A CA 1.041 53.081 52.037 0.005 0.000 0.757 127 A CB -0.306 18.704 19.000 0.016 0.000 0.996 127 A HN 0.785 nan 8.150 nan 0.000 0.504 128 G N 2.183 110.958 108.800 -0.041 0.000 2.254 128 G HA2 -0.173 3.793 3.960 0.010 0.000 0.225 128 G HA3 -0.173 3.793 3.960 0.010 0.000 0.225 128 G C -0.032 174.895 174.900 0.044 0.000 1.003 128 G CA 0.239 45.340 45.100 0.001 0.000 0.622 128 G HN 0.778 nan 8.290 nan 0.000 0.507 129 D N -0.036 120.366 120.400 0.003 0.000 2.329 129 D HA 0.610 5.256 4.640 0.010 0.000 0.246 129 D C -0.290 175.998 176.300 -0.020 0.000 1.111 129 D CA 0.181 54.215 54.000 0.058 0.000 0.941 129 D CB 0.784 41.590 40.800 0.010 0.000 1.169 129 D HN 0.177 nan 8.370 nan 0.000 0.441 130 Y N -0.272 119.979 120.300 -0.082 0.000 2.446 130 Y HA 0.542 5.098 4.550 0.010 0.000 0.338 130 Y C 0.294 176.139 175.900 -0.092 0.000 1.055 130 Y CA -0.886 57.128 58.100 -0.143 0.000 1.101 130 Y CB 1.878 40.203 38.460 -0.225 0.000 1.221 130 Y HN 0.347 nan 8.280 nan 0.000 0.460 131 A N 2.941 125.759 122.820 -0.004 0.000 2.374 131 A HA 0.759 5.085 4.320 0.010 0.000 0.317 131 A C -1.589 176.022 177.584 0.045 0.000 1.094 131 A CA -0.801 51.242 52.037 0.010 0.000 0.765 131 A CB 0.891 19.865 19.000 -0.045 0.000 1.268 131 A HN 0.763 nan 8.150 nan 0.000 0.438 132 L N 2.212 123.501 121.223 0.110 0.000 2.260 132 L HA 0.483 4.829 4.340 0.010 0.000 0.289 132 L C -0.780 176.223 176.870 0.221 0.000 1.057 132 L CA -0.401 54.561 54.840 0.202 0.000 0.811 132 L CB 1.272 43.453 42.059 0.204 0.000 1.184 132 L HN 0.440 nan 8.230 nan 0.000 0.429 133 V N 5.698 125.653 119.914 0.068 0.000 2.604 133 V HA 0.480 4.606 4.120 0.010 0.000 0.305 133 V C -2.077 173.838 176.094 -0.297 0.000 1.043 133 V CA -1.677 60.559 62.300 -0.108 0.000 0.888 133 V CB 2.232 33.856 31.823 -0.332 0.000 0.995 133 V HN 0.558 nan 8.190 nan 0.000 0.429 134 P HA 0.316 nan 4.420 nan 0.000 0.276 134 P C -1.572 175.696 177.300 -0.052 0.000 1.244 134 P CA -0.454 62.265 63.100 -0.634 0.000 0.801 134 P CB 0.749 32.258 31.700 -0.319 0.000 1.006 135 Q N 0.709 120.477 119.800 -0.052 0.000 2.268 135 Q HA 0.560 4.906 4.340 0.010 0.000 0.266 135 Q C -3.046 172.985 176.000 0.052 0.000 1.006 135 Q CA -2.431 53.410 55.803 0.064 0.000 0.824 135 Q CB 1.630 30.396 28.738 0.047 0.000 1.306 135 Q HN 0.173 nan 8.270 nan 0.000 0.424 136 P HA 0.309 nan 4.420 nan 0.000 0.271 136 P C -0.355 176.970 177.300 0.041 0.000 1.216 136 P CA 0.200 63.294 63.100 -0.011 0.000 0.776 136 P CB 1.022 32.578 31.700 -0.241 0.000 0.881 137 G N 1.396 110.319 108.800 0.204 0.000 2.672 137 G HA2 0.465 4.431 3.960 0.010 0.000 0.292 137 G HA3 0.465 4.431 3.960 0.010 0.000 0.292 137 G C -1.670 173.443 174.900 0.355 0.000 1.375 137 G CA -0.640 44.627 45.100 0.280 0.000 0.890 137 G HN 0.342 nan 8.290 nan 0.000 0.476 138 F N 2.301 122.305 119.950 0.090 0.000 2.533 138 F HA 0.369 4.902 4.527 0.009 0.000 0.378 138 F C -1.164 174.519 175.800 -0.195 0.000 1.070 138 F CA -2.058 55.886 58.000 -0.093 0.000 1.172 138 F CB 1.473 40.295 39.000 -0.297 0.000 1.085 138 F HN 0.192 nan 8.300 nan 0.000 0.552 139 P HA -0.252 nan 4.420 nan 0.000 0.218 139 P C 1.297 178.310 177.300 -0.479 0.000 1.146 139 P CA 1.759 64.576 63.100 -0.471 0.000 0.820 139 P CB -0.083 31.298 31.700 -0.531 0.000 0.778 140 H N -1.868 116.644 119.070 -0.930 0.000 2.422 140 H HA -0.171 4.393 4.556 0.012 0.000 0.298 140 H C 1.541 176.798 175.328 -0.119 0.000 1.098 140 H CA 1.531 57.295 56.048 -0.472 0.000 1.315 140 H CB -0.615 28.930 29.762 -0.363 0.000 1.382 140 H HN 0.146 nan 8.280 nan 0.000 0.523 141 Y N 0.414 120.760 120.300 0.075 0.000 2.097 141 Y HA -0.195 4.360 4.550 0.008 0.000 0.282 141 Y C 2.731 178.625 175.900 -0.010 0.000 1.152 141 Y CA 1.483 59.635 58.100 0.087 0.000 1.136 141 Y CB -0.952 37.603 38.460 0.159 0.000 0.975 141 Y HN 0.357 nan 8.280 nan 0.000 0.498 142 E N -0.161 120.131 120.200 0.153 0.000 2.077 142 E HA -0.185 4.171 4.350 0.010 0.000 0.193 142 E C 1.910 178.525 176.600 0.025 0.000 0.989 142 E CA 1.891 58.361 56.400 0.117 0.000 0.800 142 E CB -0.069 29.774 29.700 0.238 0.000 0.746 142 E HN 0.455 nan 8.360 nan 0.000 0.452 143 T N 0.416 114.914 114.554 -0.094 0.000 2.684 143 T HA -0.162 4.193 4.350 0.010 0.000 0.267 143 T C 1.909 176.529 174.700 -0.133 0.000 1.036 143 T CA 1.541 63.546 62.100 -0.158 0.000 1.148 143 T CB -0.266 68.394 68.868 -0.348 0.000 0.863 143 T HN 0.039 nan 8.240 nan 0.000 0.436 144 V N 0.627 120.423 119.914 -0.196 0.000 2.358 144 V HA -0.184 3.942 4.120 0.010 0.000 0.246 144 V C 2.847 178.998 176.094 0.095 0.000 1.047 144 V CA 1.302 63.587 62.300 -0.027 0.000 1.035 144 V CB -0.751 31.034 31.823 -0.064 0.000 0.658 144 V HN 0.611 nan 8.190 nan 0.000 0.452 145 C N -0.470 118.851 119.300 0.035 0.000 2.436 145 C HA -0.159 4.307 4.460 0.010 0.000 0.277 145 C C 2.809 177.828 174.990 0.048 0.000 1.241 145 C CA 1.322 60.354 59.018 0.024 0.000 1.721 145 C CB -0.832 26.887 27.740 -0.034 0.000 2.043 145 C HN 0.538 nan 8.230 nan 0.000 0.472 146 K N 0.736 121.161 120.400 0.040 0.000 2.063 146 K HA -0.162 4.164 4.320 0.010 0.000 0.208 146 K C 2.093 178.714 176.600 0.035 0.000 1.048 146 K CA 1.637 57.942 56.287 0.030 0.000 0.928 146 K CB -0.300 32.226 32.500 0.043 0.000 0.713 146 K HN 0.453 nan 8.250 nan 0.000 0.442 147 A N -0.235 122.617 122.820 0.054 0.000 2.019 147 A HA -0.147 4.179 4.320 0.010 0.000 0.219 147 A C 1.234 178.851 177.584 0.055 0.000 1.164 147 A CA 1.228 53.260 52.037 -0.008 0.000 0.644 147 A CB -0.387 18.573 19.000 -0.067 0.000 0.805 147 A HN 0.404 nan 8.150 nan 0.000 0.449 148 Y N -0.956 119.392 120.300 0.080 0.000 2.507 148 Y HA 0.384 4.939 4.550 0.009 0.000 0.254 148 Y C 1.595 177.498 175.900 0.005 0.000 1.171 148 Y CA -0.144 57.999 58.100 0.073 0.000 1.238 148 Y CB 0.067 38.548 38.460 0.035 0.000 1.148 148 Y HN 0.397 nan 8.280 nan 0.000 0.525 149 G N 1.446 110.299 108.800 0.089 0.000 2.246 149 G HA2 -0.301 3.665 3.960 0.010 0.000 0.273 149 G HA3 -0.301 3.665 3.960 0.010 0.000 0.273 149 G C -0.138 174.736 174.900 -0.043 0.000 1.055 149 G CA 0.071 45.176 45.100 0.008 0.000 0.851 149 G HN 0.354 nan 8.290 nan 0.000 0.500 150 I N 1.180 121.717 120.570 -0.055 0.000 2.321 150 I HA 0.488 4.663 4.170 0.010 0.000 0.291 150 I C 1.310 177.236 176.117 -0.317 0.000 0.998 150 I CA -0.417 60.788 61.300 -0.159 0.000 1.227 150 I CB 1.460 39.396 38.000 -0.107 0.000 1.368 150 I HN 0.179 nan 8.210 nan 0.000 0.466 151 G N 6.499 114.915 108.800 -0.640 0.000 2.544 151 G HA2 0.480 4.446 3.960 0.010 0.000 0.242 151 G HA3 0.480 4.446 3.960 0.010 0.000 0.242 151 G C -0.472 173.948 174.900 -0.801 0.000 1.247 151 G CA -0.480 43.971 45.100 -1.081 0.000 0.840 151 G HN 0.526 nan 8.290 nan 0.000 0.578 152 M N 1.674 120.952 119.600 -0.536 0.000 2.197 152 M HA 0.237 4.723 4.480 0.010 0.000 0.301 152 M C -1.106 175.024 176.300 -0.283 0.000 0.987 152 M CA -0.664 54.380 55.300 -0.428 0.000 0.921 152 M CB 2.306 34.539 32.600 -0.612 0.000 1.569 152 M HN 0.445 nan 8.290 nan 0.000 0.431 153 H N 3.524 122.579 119.070 -0.025 0.000 2.690 153 H HA 0.321 4.883 4.556 0.010 0.000 0.289 153 H C -1.139 174.159 175.328 -0.050 0.000 1.089 153 H CA -0.269 55.814 56.048 0.058 0.000 1.299 153 H CB 0.264 30.097 29.762 0.118 0.000 1.405 153 H HN 0.470 nan 8.280 nan 0.000 0.463 154 F N 4.210 124.279 119.950 0.199 0.000 2.438 154 F HA 0.121 4.654 4.527 0.009 0.000 0.356 154 F C 0.454 176.342 175.800 0.147 0.000 1.099 154 F CA -0.619 57.426 58.000 0.075 0.000 1.185 154 F CB 0.290 39.261 39.000 -0.048 0.000 1.115 154 F HN 0.422 nan 8.300 nan 0.000 0.526 155 Y N 1.250 121.701 120.300 0.252 0.000 2.446 155 Y HA 0.542 5.098 4.550 0.009 0.000 0.338 155 Y C -0.535 175.483 175.900 0.197 0.000 1.055 155 Y CA -1.611 56.597 58.100 0.180 0.000 1.101 155 Y CB 0.653 39.187 38.460 0.123 0.000 1.221 155 Y HN 0.414 nan 8.280 nan 0.000 0.460 156 N N 1.785 120.668 118.700 0.306 0.000 2.518 156 N HA 0.289 5.035 4.740 0.010 0.000 0.283 156 N C -1.420 174.263 175.510 0.289 0.000 1.119 156 N CA -0.231 52.952 53.050 0.221 0.000 0.983 156 N CB 1.604 40.202 38.487 0.185 0.000 1.139 156 N HN 0.664 nan 8.380 nan 0.000 0.465 157 C N 2.092 121.549 119.300 0.260 0.000 2.264 157 C HA 0.371 4.837 4.460 0.010 0.000 0.324 157 C C 0.567 175.768 174.990 0.352 0.000 1.267 157 C CA -0.759 58.468 59.018 0.349 0.000 1.618 157 C CB -0.309 27.658 27.740 0.377 0.000 2.278 157 C HN 0.468 nan 8.230 nan 0.000 0.499 158 R N 4.162 124.778 120.500 0.194 0.000 2.265 158 R HA 0.245 4.591 4.340 0.010 0.000 0.319 158 R C -1.722 174.403 176.300 -0.292 0.000 1.006 158 R CA -1.229 54.873 56.100 0.004 0.000 0.880 158 R CB 1.211 31.513 30.300 0.003 0.000 1.077 158 R HN 0.460 nan 8.270 nan 0.000 0.454 159 P HA -0.177 nan 4.420 nan 0.000 0.216 159 P C 0.218 177.176 177.300 -0.570 0.000 1.150 159 P CA 1.342 63.742 63.100 -1.166 0.000 0.837 159 P CB 0.345 31.549 31.700 -0.828 0.000 0.786 160 E N -0.538 119.487 120.200 -0.291 0.000 2.204 160 E HA -0.093 4.263 4.350 0.010 0.000 0.194 160 E C 0.881 177.394 176.600 -0.145 0.000 0.989 160 E CA 0.816 57.115 56.400 -0.168 0.000 0.824 160 E CB -0.924 28.721 29.700 -0.093 0.000 0.756 160 E HN 0.318 nan 8.360 nan 0.000 0.477 161 N N 1.435 120.044 118.700 -0.151 0.000 2.453 161 N HA 0.025 4.771 4.740 0.010 0.000 0.270 161 N C -0.771 174.678 175.510 -0.102 0.000 1.195 161 N CA 0.087 53.074 53.050 -0.106 0.000 0.902 161 N CB 0.707 39.142 38.487 -0.086 0.000 1.186 161 N HN -0.019 nan 8.380 nan 0.000 0.510 162 D N -0.353 119.962 120.400 -0.142 0.000 2.945 162 D HA -0.201 4.445 4.640 0.010 0.000 0.225 162 D C -0.509 175.857 176.300 0.109 0.000 1.158 162 D CA 0.480 54.442 54.000 -0.062 0.000 0.805 162 D CB -1.431 39.383 40.800 0.023 0.000 1.098 162 D HN 0.546 nan 8.370 nan 0.000 0.426 163 W N -0.690 120.630 121.300 0.033 0.000 4.034 163 W HA -0.238 4.429 4.660 0.012 0.000 0.345 163 W C 0.587 177.199 176.519 0.155 0.000 1.308 163 W CA 0.322 57.708 57.345 0.067 0.000 0.740 163 W CB -2.143 27.346 29.460 0.047 0.000 2.404 163 W HN 0.144 nan 8.180 nan 0.000 1.353 164 E N 0.731 121.017 120.200 0.143 0.000 2.373 164 E HA 0.499 4.855 4.350 0.010 0.000 0.263 164 E C 0.726 177.338 176.600 0.020 0.000 1.073 164 E CA -0.053 56.220 56.400 -0.211 0.000 0.894 164 E CB 0.731 29.972 29.700 -0.764 0.000 1.008 164 E HN 0.163 nan 8.360 nan 0.000 0.420 165 A N 2.480 125.387 122.820 0.145 0.000 2.477 165 A HA -0.022 4.304 4.320 0.010 0.000 0.246 165 A C 0.027 177.743 177.584 0.221 0.000 1.078 165 A CA -0.237 52.002 52.037 0.337 0.000 0.770 165 A CB 0.226 19.420 19.000 0.324 0.000 1.011 165 A HN 0.569 nan 8.150 nan 0.000 0.494 166 D N 3.021 123.553 120.400 0.219 0.000 2.435 166 D HA 0.180 4.825 4.640 0.010 0.000 0.230 166 D C 1.068 177.400 176.300 0.052 0.000 1.215 166 D CA -0.036 54.038 54.000 0.125 0.000 0.947 166 D CB -0.011 40.872 40.800 0.138 0.000 1.048 166 D HN 0.480 nan 8.370 nan 0.000 0.512 167 L N 2.249 123.477 121.223 0.009 0.000 2.127 167 L HA -0.148 4.198 4.340 0.010 0.000 0.211 167 L C 1.592 178.428 176.870 -0.057 0.000 1.089 167 L CA 0.873 55.674 54.840 -0.065 0.000 0.757 167 L CB -0.142 41.870 42.059 -0.078 0.000 0.899 167 L HN 0.299 nan 8.230 nan 0.000 0.434 168 D N -0.309 120.077 120.400 -0.023 0.000 2.234 168 D HA -0.171 4.475 4.640 0.010 0.000 0.205 168 D C 1.985 178.276 176.300 -0.015 0.000 0.962 168 D CA 0.831 54.817 54.000 -0.023 0.000 0.855 168 D CB 0.125 40.918 40.800 -0.012 0.000 0.951 168 D HN 0.464 nan 8.370 nan 0.000 0.500 169 E N 0.738 120.944 120.200 0.010 0.000 2.152 169 E HA -0.084 4.271 4.350 0.010 0.000 0.192 169 E C 2.253 178.860 176.600 0.012 0.000 0.983 169 E CA 0.210 56.630 56.400 0.033 0.000 0.818 169 E CB 0.106 29.860 29.700 0.090 0.000 0.758 169 E HN 0.199 nan 8.360 nan 0.000 0.467 170 I N 0.666 121.215 120.570 -0.035 0.000 2.179 170 I HA -0.270 3.906 4.170 0.010 0.000 0.242 170 I C 2.860 178.922 176.117 -0.091 0.000 1.088 170 I CA 1.058 62.293 61.300 -0.108 0.000 1.357 170 I CB -0.246 37.588 38.000 -0.275 0.000 1.051 170 I HN 0.090 nan 8.210 nan 0.000 0.409 171 R N 0.739 121.189 120.500 -0.084 0.000 2.105 171 R HA -0.199 4.147 4.340 0.010 0.000 0.239 171 R C 2.442 178.700 176.300 -0.070 0.000 1.135 171 R CA 1.451 57.506 56.100 -0.074 0.000 0.967 171 R CB -0.160 30.101 30.300 -0.065 0.000 0.861 171 R HN 0.235 nan 8.270 nan 0.000 0.442 172 R N 0.025 120.489 120.500 -0.061 0.000 2.193 172 R HA -0.003 4.342 4.340 0.010 0.000 0.213 172 R C 1.730 177.965 176.300 -0.108 0.000 1.055 172 R CA 0.679 56.740 56.100 -0.065 0.000 0.995 172 R CB 0.129 30.405 30.300 -0.039 0.000 0.893 172 R HN 0.250 nan 8.270 nan 0.000 0.459 173 L N 0.406 121.550 121.223 -0.132 0.000 2.354 173 L HA 0.098 4.443 4.340 0.010 0.000 0.212 173 L C 1.013 177.676 176.870 -0.345 0.000 1.091 173 L CA 0.073 54.748 54.840 -0.275 0.000 0.828 173 L CB -0.091 41.853 42.059 -0.191 0.000 0.973 173 L HN -0.017 nan 8.230 nan 0.000 0.461 174 K N 1.991 122.291 120.400 -0.166 0.000 2.524 174 K HA -0.015 4.311 4.320 0.010 0.000 0.279 174 K C -0.900 175.630 176.600 -0.117 0.000 0.993 174 K CA 0.681 56.907 56.287 -0.101 0.000 1.030 174 K CB 0.472 32.934 32.500 -0.062 0.000 0.891 174 K HN 0.238 nan 8.250 nan 0.000 0.488 175 D N 0.877 121.236 120.400 -0.068 0.000 2.812 175 D HA 0.170 4.816 4.640 0.010 0.000 0.318 175 D C 0.117 176.402 176.300 -0.025 0.000 1.234 175 D CA -0.487 53.473 54.000 -0.066 0.000 0.989 175 D CB 0.136 40.874 40.800 -0.104 0.000 1.442 175 D HN 0.301 nan 8.370 nan 0.000 0.537 176 D N -0.525 119.859 120.400 -0.026 0.000 2.219 176 D HA -0.077 4.569 4.640 0.010 0.000 0.205 176 D C 1.134 177.441 176.300 0.012 0.000 0.970 176 D CA 0.970 54.965 54.000 -0.008 0.000 0.851 176 D CB 0.162 40.955 40.800 -0.011 0.000 0.943 176 D HN 0.391 nan 8.370 nan 0.000 0.488 177 K N 0.247 120.660 120.400 0.022 0.000 2.459 177 K HA 0.045 4.371 4.320 0.010 0.000 0.193 177 K C 0.356 177.027 176.600 0.119 0.000 1.030 177 K CA 0.243 56.578 56.287 0.079 0.000 1.026 177 K CB 0.340 32.919 32.500 0.132 0.000 0.809 177 K HN -0.050 nan 8.250 nan 0.000 0.504 178 T N 2.296 116.911 114.554 0.100 0.000 2.738 178 T HA 0.128 4.484 4.350 0.010 0.000 0.293 178 T C 0.788 175.521 174.700 0.055 0.000 0.913 178 T CA -0.114 62.060 62.100 0.123 0.000 1.103 178 T CB 0.902 69.853 68.868 0.138 0.000 0.880 178 T HN -0.029 nan 8.240 nan 0.000 0.526 179 K N 1.851 122.271 120.400 0.032 0.000 2.360 179 K HA 0.306 4.632 4.320 0.010 0.000 0.196 179 K C -0.100 176.472 176.600 -0.046 0.000 1.049 179 K CA -0.096 56.176 56.287 -0.026 0.000 1.049 179 K CB 0.494 32.956 32.500 -0.065 0.000 0.881 179 K HN 0.372 nan 8.250 nan 0.000 0.542 180 L N 0.624 121.843 121.223 -0.006 0.000 2.505 180 L HA 0.434 4.780 4.340 0.010 0.000 0.259 180 L C -2.012 174.896 176.870 0.063 0.000 0.952 180 L CA -0.941 53.908 54.840 0.015 0.000 0.840 180 L CB 1.960 44.010 42.059 -0.016 0.000 1.358 180 L HN -0.118 nan 8.230 nan 0.000 0.409 181 L N 5.128 126.405 121.223 0.089 0.000 2.305 181 L HA 0.663 5.009 4.340 0.010 0.000 0.284 181 L C -1.258 175.693 176.870 0.135 0.000 1.013 181 L CA 0.018 54.909 54.840 0.086 0.000 0.819 181 L CB 1.173 43.244 42.059 0.020 0.000 1.227 181 L HN 0.524 nan 8.230 nan 0.000 0.417 182 I N 6.276 126.935 120.570 0.148 0.000 2.339 182 I HA 0.492 4.668 4.170 0.010 0.000 0.290 182 I C -0.391 175.788 176.117 0.103 0.000 0.994 182 I CA -0.827 60.520 61.300 0.079 0.000 1.191 182 I CB 1.718 39.669 38.000 -0.082 0.000 1.343 182 I HN 0.509 nan 8.210 nan 0.000 0.458 183 V N 1.972 121.907 119.914 0.034 0.000 2.864 183 V HA 0.740 4.865 4.120 0.010 0.000 0.314 183 V C -0.300 175.836 176.094 0.069 0.000 1.073 183 V CA -0.325 62.074 62.300 0.165 0.000 0.956 183 V CB 1.880 33.834 31.823 0.218 0.000 1.023 183 V HN 0.671 nan 8.190 nan 0.000 0.435 184 T N 3.577 118.238 114.554 0.177 0.000 2.841 184 T HA 0.678 5.034 4.350 0.010 0.000 0.285 184 T C -0.767 173.942 174.700 0.015 0.000 0.991 184 T CA -0.287 61.877 62.100 0.107 0.000 0.966 184 T CB 0.895 69.872 68.868 0.183 0.000 0.962 184 T HN 1.103 nan 8.240 nan 0.000 0.438 185 N N 3.113 121.813 118.700 -0.001 0.000 2.666 185 N HA 0.375 5.121 4.740 0.010 0.000 0.260 185 N C -3.194 172.365 175.510 0.081 0.000 1.077 185 N CA -1.115 51.867 53.050 -0.114 0.000 1.026 185 N CB 1.768 40.161 38.487 -0.156 0.000 1.653 185 N HN 0.156 nan 8.380 nan 0.000 0.533 186 P HA 0.087 nan 4.420 nan 0.000 0.270 186 P C -0.768 176.428 177.300 -0.173 0.000 1.227 186 P CA -0.240 62.749 63.100 -0.184 0.000 0.788 186 P CB 0.634 32.193 31.700 -0.235 0.000 0.926 187 S N 1.055 116.587 115.700 -0.280 0.000 2.565 187 S HA 0.457 4.933 4.470 0.010 0.000 0.290 187 S C -0.501 173.928 174.600 -0.284 0.000 1.150 187 S CA -0.523 57.535 58.200 -0.235 0.000 1.058 187 S CB 0.011 63.042 63.200 -0.282 0.000 1.032 187 S HN 0.409 nan 8.310 nan 0.000 0.510 188 N N 3.334 121.890 118.700 -0.239 0.000 2.483 188 N HA 0.490 5.236 4.740 0.010 0.000 0.267 188 N C -2.431 172.893 175.510 -0.310 0.000 0.998 188 N CA -2.106 50.688 53.050 -0.427 0.000 0.918 188 N CB 2.142 40.370 38.487 -0.432 0.000 1.215 188 N HN 0.419 nan 8.380 nan 0.000 0.500 189 P HA 0.258 nan 4.420 nan 0.000 0.280 189 P C 0.396 177.314 177.300 -0.637 0.000 1.431 189 P CA -0.043 62.600 63.100 -0.761 0.000 1.058 189 P CB 0.110 31.069 31.700 -1.235 0.000 1.521 190 C N -0.688 118.197 119.300 -0.692 0.000 2.446 190 C HA 0.246 4.712 4.460 0.010 0.000 0.279 190 C C 2.186 176.857 174.990 -0.531 0.000 1.366 190 C CA 1.458 59.891 59.018 -0.976 0.000 1.763 190 C CB -1.705 25.225 27.740 -1.350 0.000 1.929 190 C HN 0.459 nan 8.230 nan 0.000 0.509 191 G N 1.001 109.596 108.800 -0.341 0.000 2.148 191 G HA2 -0.245 3.720 3.960 0.010 0.000 0.254 191 G HA3 -0.245 3.720 3.960 0.010 0.000 0.254 191 G C 0.246 175.017 174.900 -0.215 0.000 0.981 191 G CA 0.567 45.530 45.100 -0.230 0.000 0.670 191 G HN 0.762 nan 8.290 nan 0.000 0.528 192 S N -0.885 114.683 115.700 -0.219 0.000 2.632 192 S HA 0.641 5.117 4.470 0.010 0.000 0.267 192 S C -0.218 174.244 174.600 -0.230 0.000 1.276 192 S CA -0.109 58.021 58.200 -0.118 0.000 0.998 192 S CB 2.116 65.327 63.200 0.018 0.000 0.953 192 S HN 0.797 nan 8.310 nan 0.000 0.547 193 N N 0.046 118.663 118.700 -0.138 0.000 2.519 193 N HA 0.408 5.154 4.740 0.010 0.000 0.286 193 N C -1.815 173.728 175.510 0.056 0.000 1.079 193 N CA -0.619 52.365 53.050 -0.111 0.000 0.878 193 N CB 0.384 38.831 38.487 -0.066 0.000 1.375 193 N HN 0.440 nan 8.380 nan 0.000 0.514 194 F N 1.541 121.563 119.950 0.120 0.000 2.484 194 F HA 0.203 4.736 4.527 0.011 0.000 0.360 194 F C 1.599 177.464 175.800 0.108 0.000 1.101 194 F CA -0.822 57.263 58.000 0.142 0.000 1.251 194 F CB 0.258 39.400 39.000 0.237 0.000 1.132 194 F HN 0.430 nan 8.300 nan 0.000 0.570 195 S N 3.529 119.413 115.700 0.307 0.000 2.580 195 S HA 0.118 4.594 4.470 0.010 0.000 0.266 195 S C 1.534 176.251 174.600 0.195 0.000 1.354 195 S CA -0.544 57.768 58.200 0.186 0.000 1.008 195 S CB 0.627 63.906 63.200 0.132 0.000 0.898 195 S HN 0.779 nan 8.310 nan 0.000 0.555 196 R N 0.962 121.548 120.500 0.144 0.000 2.091 196 R HA -0.140 4.206 4.340 0.010 0.000 0.238 196 R C 2.252 178.668 176.300 0.193 0.000 1.136 196 R CA 1.514 57.722 56.100 0.179 0.000 0.959 196 R CB -0.296 30.081 30.300 0.129 0.000 0.856 196 R HN 0.730 nan 8.270 nan 0.000 0.437 197 K N -0.169 120.306 120.400 0.125 0.000 2.026 197 K HA -0.231 4.095 4.320 0.010 0.000 0.208 197 K C 1.976 178.592 176.600 0.027 0.000 1.048 197 K CA 2.116 58.445 56.287 0.069 0.000 0.929 197 K CB -0.431 32.105 32.500 0.060 0.000 0.713 197 K HN 0.339 nan 8.250 nan 0.000 0.439 198 H N 0.372 119.415 119.070 -0.044 0.000 2.357 198 H HA -0.034 4.527 4.556 0.009 0.000 0.301 198 H C 1.908 177.123 175.328 -0.188 0.000 1.082 198 H CA 1.842 57.801 56.048 -0.148 0.000 1.342 198 H CB -0.071 29.562 29.762 -0.215 0.000 1.389 198 H HN -0.049 nan 8.280 nan 0.000 0.511 199 V N 0.718 120.581 119.914 -0.086 0.000 2.407 199 V HA -0.229 3.897 4.120 0.010 0.000 0.248 199 V C 2.372 178.242 176.094 -0.374 0.000 1.055 199 V CA 2.198 64.430 62.300 -0.114 0.000 1.049 199 V CB -0.528 31.407 31.823 0.187 0.000 0.662 199 V HN 0.563 nan 8.190 nan 0.000 0.455 200 E N 0.081 119.997 120.200 -0.474 0.000 2.150 200 E HA -0.241 4.114 4.350 0.010 0.000 0.193 200 E C 1.610 177.909 176.600 -0.501 0.000 0.985 200 E CA 1.346 57.245 56.400 -0.834 0.000 0.814 200 E CB -0.004 29.358 29.700 -0.564 0.000 0.752 200 E HN 0.639 nan 8.360 nan 0.000 0.466 201 D N 0.435 120.613 120.400 -0.369 0.000 2.277 201 D HA -0.087 4.559 4.640 0.010 0.000 0.208 201 D C 1.918 178.012 176.300 -0.344 0.000 0.962 201 D CA 0.355 54.173 54.000 -0.304 0.000 0.865 201 D CB 0.055 40.715 40.800 -0.233 0.000 0.939 201 D HN 0.274 nan 8.370 nan 0.000 0.510 202 I N 0.750 121.058 120.570 -0.437 0.000 2.202 202 I HA -0.170 4.006 4.170 0.010 0.000 0.242 202 I C 2.423 178.384 176.117 -0.259 0.000 1.091 202 I CA 0.677 61.755 61.300 -0.369 0.000 1.368 202 I CB -0.839 36.943 38.000 -0.364 0.000 1.058 202 I HN -0.077 nan 8.210 nan 0.000 0.410 203 V N 0.863 120.603 119.914 -0.290 0.000 2.343 203 V HA -0.250 3.876 4.120 0.010 0.000 0.247 203 V C 2.702 178.683 176.094 -0.189 0.000 1.051 203 V CA 1.618 63.779 62.300 -0.232 0.000 1.036 203 V CB -0.725 30.894 31.823 -0.341 0.000 0.654 203 V HN 0.269 nan 8.190 nan 0.000 0.451 204 R N -0.217 120.150 120.500 -0.222 0.000 2.081 204 R HA -0.089 4.257 4.340 0.010 0.000 0.235 204 R C 2.015 178.239 176.300 -0.126 0.000 1.131 204 R CA 1.377 57.383 56.100 -0.157 0.000 0.960 204 R CB -1.071 29.133 30.300 -0.160 0.000 0.856 204 R HN 0.474 nan 8.270 nan 0.000 0.436 205 L N -0.013 121.122 121.223 -0.147 0.000 2.141 205 L HA 0.052 4.398 4.340 0.010 0.000 0.209 205 L C 1.893 178.700 176.870 -0.104 0.000 1.094 205 L CA 1.955 56.719 54.840 -0.127 0.000 0.763 205 L CB -0.674 41.290 42.059 -0.158 0.000 0.908 205 L HN 0.178 nan 8.230 nan 0.000 0.437 206 A N -0.893 121.866 122.820 -0.103 0.000 1.933 206 A HA -0.239 4.087 4.320 0.010 0.000 0.218 206 A C 2.317 179.877 177.584 -0.040 0.000 1.175 206 A CA 1.762 53.761 52.037 -0.063 0.000 0.628 206 A CB -0.617 18.355 19.000 -0.047 0.000 0.814 206 A HN 0.587 nan 8.150 nan 0.000 0.444 207 E N -0.512 119.660 120.200 -0.046 0.000 2.072 207 E HA -0.218 4.138 4.350 0.010 0.000 0.191 207 E C 2.060 178.640 176.600 -0.032 0.000 0.985 207 E CA 1.188 57.571 56.400 -0.030 0.000 0.801 207 E CB -0.092 29.587 29.700 -0.035 0.000 0.750 207 E HN 0.816 nan 8.360 nan 0.000 0.452 208 E N 0.348 120.519 120.200 -0.047 0.000 2.106 208 E HA -0.176 4.179 4.350 0.010 0.000 0.192 208 E C 1.768 178.345 176.600 -0.039 0.000 0.984 208 E CA 0.889 57.263 56.400 -0.044 0.000 0.806 208 E CB -0.013 29.654 29.700 -0.055 0.000 0.750 208 E HN 0.291 nan 8.360 nan 0.000 0.458 209 L N 0.282 121.480 121.223 -0.042 0.000 2.592 209 L HA 0.199 4.544 4.340 0.010 0.000 0.227 209 L C 0.200 177.057 176.870 -0.021 0.000 1.127 209 L CA -0.254 54.564 54.840 -0.035 0.000 0.884 209 L CB 0.005 42.037 42.059 -0.045 0.000 1.065 209 L HN 0.035 nan 8.230 nan 0.000 0.457 210 R N 1.187 121.679 120.500 -0.015 0.000 3.079 210 R HA -0.134 4.212 4.340 0.010 0.000 0.254 210 R C -1.120 175.183 176.300 0.005 0.000 0.900 210 R CA 0.611 56.711 56.100 -0.001 0.000 0.641 210 R CB -2.252 28.047 30.300 -0.001 0.000 1.307 210 R HN 0.322 nan 8.270 nan 0.000 0.477 211 L N 1.439 122.668 121.223 0.011 0.000 2.438 211 L HA 0.482 4.828 4.340 0.010 0.000 0.270 211 L C -1.955 174.947 176.870 0.054 0.000 0.972 211 L CA -2.202 52.651 54.840 0.021 0.000 0.831 211 L CB 2.410 44.476 42.059 0.012 0.000 1.273 211 L HN -0.064 nan 8.230 nan 0.000 0.405 212 P HA 0.054 nan 4.420 nan 0.000 0.266 212 P C -0.988 176.436 177.300 0.206 0.000 1.195 212 P CA -0.276 62.939 63.100 0.191 0.000 0.768 212 P CB 1.097 32.960 31.700 0.271 0.000 0.838 213 L N 4.334 125.688 121.223 0.218 0.000 2.307 213 L HA 0.564 4.910 4.340 0.010 0.000 0.284 213 L C -1.263 175.782 176.870 0.291 0.000 1.023 213 L CA -0.867 54.087 54.840 0.189 0.000 0.810 213 L CB 0.730 42.844 42.059 0.091 0.000 1.231 213 L HN 0.156 nan 8.230 nan 0.000 0.423 214 F N 4.718 124.750 119.950 0.135 0.000 2.308 214 F HA 0.543 5.074 4.527 0.006 0.000 0.370 214 F C -0.218 175.629 175.800 0.079 0.000 1.100 214 F CA -0.438 57.634 58.000 0.119 0.000 1.108 214 F CB 1.034 40.120 39.000 0.144 0.000 1.293 214 F HN 0.544 nan 8.300 nan 0.000 0.478 215 S N 4.954 120.472 115.700 -0.304 0.000 2.422 215 S HA 0.199 4.675 4.470 0.010 0.000 0.308 215 S C -0.767 173.538 174.600 -0.492 0.000 1.097 215 S CA -0.681 57.343 58.200 -0.294 0.000 1.099 215 S CB 0.107 63.294 63.200 -0.020 0.000 0.976 215 S HN 0.670 nan 8.310 nan 0.000 0.471 216 D N 4.163 124.266 120.400 -0.496 0.000 2.422 216 D HA 0.147 4.793 4.640 0.010 0.000 0.227 216 D C -0.022 176.228 176.300 -0.083 0.000 1.190 216 D CA -0.086 53.720 54.000 -0.323 0.000 0.905 216 D CB 0.511 41.227 40.800 -0.141 0.000 1.034 216 D HN 0.654 nan 8.370 nan 0.000 0.507 217 E N 3.623 123.814 120.200 -0.014 0.000 2.651 217 E HA 0.128 4.484 4.350 0.010 0.000 0.213 217 E C 1.403 177.991 176.600 -0.021 0.000 1.028 217 E CA -0.228 56.228 56.400 0.093 0.000 1.183 217 E CB 0.588 30.533 29.700 0.407 0.000 1.188 217 E HN 0.547 nan 8.360 nan 0.000 0.444 218 I N 0.239 120.700 120.570 -0.183 0.000 2.916 218 I HA -0.231 3.945 4.170 0.010 0.000 0.267 218 I C 0.457 176.288 176.117 -0.477 0.000 1.263 218 I CA 1.178 62.260 61.300 -0.364 0.000 1.471 218 I CB 0.239 37.922 38.000 -0.528 0.000 1.089 218 I HN 0.256 nan 8.210 nan 0.000 0.468 219 Y N 0.682 120.844 120.300 -0.230 0.000 2.658 219 Y HA 0.442 5.001 4.550 0.015 0.000 0.276 219 Y C 1.139 176.733 175.900 -0.509 0.000 1.167 219 Y CA -0.520 57.412 58.100 -0.279 0.000 1.230 219 Y CB -0.518 37.793 38.460 -0.249 0.000 1.144 219 Y HN 0.031 nan 8.280 nan 0.000 0.529 220 A N 0.500 122.960 122.820 -0.600 0.000 2.566 220 A HA 0.348 4.674 4.320 0.010 0.000 0.245 220 A C 1.677 178.678 177.584 -0.973 0.000 1.056 220 A CA 1.165 52.292 52.037 -1.517 0.000 0.757 220 A CB -0.795 17.372 19.000 -1.389 0.000 0.979 220 A HN 1.056 nan 8.150 nan 0.000 0.508 221 G N 1.711 109.868 108.800 -1.072 0.000 2.179 221 G HA2 -0.254 3.712 3.960 0.010 0.000 0.260 221 G HA3 -0.254 3.712 3.960 0.010 0.000 0.260 221 G C 0.334 175.176 174.900 -0.096 0.000 0.977 221 G CA 0.562 45.535 45.100 -0.211 0.000 0.641 221 G HN 0.830 nan 8.290 nan 0.000 0.533 222 M N 1.494 120.984 119.600 -0.183 0.000 3.561 222 M HA 0.432 4.918 4.480 0.010 0.000 0.230 222 M C 0.417 176.587 176.300 -0.216 0.000 1.387 222 M CA -0.232 55.001 55.300 -0.111 0.000 1.570 222 M CB 0.701 33.261 32.600 -0.067 0.000 1.057 222 M HN 0.380 nan 8.290 nan 0.000 0.607 223 V N -1.394 118.438 119.914 -0.138 0.000 2.495 223 V HA 0.596 4.721 4.120 0.010 0.000 0.298 223 V C -0.405 175.675 176.094 -0.023 0.000 1.031 223 V CA -0.918 61.268 62.300 -0.189 0.000 0.871 223 V CB 1.002 32.790 31.823 -0.059 0.000 0.988 223 V HN 0.292 nan 8.190 nan 0.000 0.432 224 F N 3.404 123.339 119.950 -0.025 0.000 2.538 224 F HA 0.437 4.969 4.527 0.009 0.000 0.371 224 F C 1.230 177.024 175.800 -0.011 0.000 1.087 224 F CA -0.462 57.523 58.000 -0.025 0.000 1.250 224 F CB 0.392 39.366 39.000 -0.043 0.000 1.110 224 F HN 0.597 nan 8.300 nan 0.000 0.570 225 K N 1.543 122.053 120.400 0.185 0.000 2.758 225 K HA 0.254 4.580 4.320 0.010 0.000 0.208 225 K C 1.320 177.960 176.600 0.066 0.000 1.091 225 K CA 0.018 56.365 56.287 0.100 0.000 1.059 225 K CB 0.811 33.357 32.500 0.076 0.000 0.801 225 K HN 0.857 nan 8.250 nan 0.000 0.470 226 G N 0.678 109.515 108.800 0.062 0.000 2.709 226 G HA2 -0.091 3.875 3.960 0.010 0.000 0.208 226 G HA3 -0.091 3.875 3.960 0.010 0.000 0.208 226 G C 1.380 176.293 174.900 0.022 0.000 1.129 226 G CA 0.162 45.276 45.100 0.024 0.000 0.793 226 G HN 0.071 nan 8.290 nan 0.000 0.524 227 K N -0.360 120.059 120.400 0.032 0.000 2.078 227 K HA 0.065 4.391 4.320 0.010 0.000 0.203 227 K C -0.183 176.433 176.600 0.026 0.000 1.043 227 K CA 0.567 56.868 56.287 0.024 0.000 0.960 227 K CB 0.340 32.852 32.500 0.018 0.000 0.761 227 K HN 0.144 nan 8.250 nan 0.000 0.448 228 D N 0.060 120.481 120.400 0.035 0.000 2.440 228 D HA 0.137 4.782 4.640 0.010 0.000 0.239 228 D C -2.133 174.188 176.300 0.036 0.000 1.084 228 D CA -2.381 51.637 54.000 0.031 0.000 0.843 228 D CB 1.889 42.708 40.800 0.030 0.000 1.097 228 D HN -0.006 nan 8.370 nan 0.000 0.531 229 P HA 0.067 nan 4.420 nan 0.000 0.245 229 P C 0.290 177.603 177.300 0.021 0.000 1.206 229 P CA 0.123 63.239 63.100 0.026 0.000 0.781 229 P CB 0.649 32.360 31.700 0.019 0.000 0.994 230 N N 0.132 118.843 118.700 0.018 0.000 2.280 230 N HA 0.130 4.876 4.740 0.010 0.000 0.192 230 N C 0.681 176.200 175.510 0.016 0.000 1.109 230 N CA -0.053 53.003 53.050 0.010 0.000 0.855 230 N CB 0.041 38.531 38.487 0.005 0.000 0.974 230 N HN 0.106 nan 8.380 nan 0.000 0.482 231 A N 0.334 123.172 122.820 0.029 0.000 2.462 231 A HA 0.407 4.733 4.320 0.010 0.000 0.243 231 A C 0.573 178.183 177.584 0.042 0.000 1.076 231 A CA 0.441 52.500 52.037 0.037 0.000 0.773 231 A CB 0.328 19.356 19.000 0.046 0.000 1.010 231 A HN 0.088 nan 8.150 nan 0.000 0.493 232 T N 0.986 115.571 114.554 0.050 0.000 2.885 232 T HA 0.464 4.820 4.350 0.010 0.000 0.322 232 T C -1.170 173.596 174.700 0.109 0.000 1.387 232 T CA -0.465 61.678 62.100 0.072 0.000 1.041 232 T CB 0.558 69.442 68.868 0.026 0.000 1.287 232 T HN 0.906 nan 8.240 nan 0.000 0.491 233 F N 3.291 123.234 119.950 -0.012 0.000 2.412 233 F HA 0.628 5.162 4.527 0.011 0.000 0.348 233 F C 0.067 175.857 175.800 -0.016 0.000 1.102 233 F CA -0.151 57.817 58.000 -0.054 0.000 1.196 233 F CB 1.028 39.932 39.000 -0.160 0.000 1.144 233 F HN 0.429 nan 8.300 nan 0.000 0.541 234 T N 5.357 119.474 114.554 -0.728 0.000 2.842 234 T HA 0.237 4.592 4.350 0.010 0.000 0.308 234 T C -0.278 173.864 174.700 -0.930 0.000 1.041 234 T CA -0.552 61.178 62.100 -0.615 0.000 0.964 234 T CB 0.758 69.535 68.868 -0.152 0.000 0.972 234 T HN 0.715 nan 8.240 nan 0.000 0.460 235 S N 1.986 117.104 115.700 -0.970 0.000 2.580 235 S HA 0.157 4.633 4.470 0.010 0.000 0.274 235 S C 1.813 176.404 174.600 -0.015 0.000 1.329 235 S CA -0.659 57.280 58.200 -0.436 0.000 1.036 235 S CB 0.515 63.710 63.200 -0.008 0.000 0.919 235 S HN 0.658 nan 8.310 nan 0.000 0.515 236 V N 2.888 122.898 119.914 0.159 0.000 3.241 236 V HA 0.106 4.232 4.120 0.010 0.000 0.269 236 V C 2.094 178.330 176.094 0.237 0.000 1.151 236 V CA 1.626 64.079 62.300 0.256 0.000 1.158 236 V CB -1.684 30.247 31.823 0.179 0.000 0.764 236 V HN 0.878 nan 8.190 nan 0.000 0.508 237 A N 0.421 123.353 122.820 0.187 0.000 1.969 237 A HA -0.154 4.172 4.320 0.010 0.000 0.218 237 A C 1.769 179.374 177.584 0.035 0.000 1.169 237 A CA 1.529 53.650 52.037 0.141 0.000 0.635 237 A CB -0.646 18.521 19.000 0.278 0.000 0.810 237 A HN 0.539 nan 8.150 nan 0.000 0.445 238 D N -0.900 119.431 120.400 -0.114 0.000 2.652 238 D HA 0.238 4.883 4.640 0.010 0.000 0.247 238 D C -1.051 174.870 176.300 -0.632 0.000 1.232 238 D CA 0.173 53.964 54.000 -0.348 0.000 0.863 238 D CB -0.546 39.991 40.800 -0.439 0.000 1.023 238 D HN 0.209 nan 8.370 nan 0.000 0.474 239 F N -0.146 119.808 119.950 0.007 0.000 2.578 239 F HA 0.250 4.783 4.527 0.009 0.000 0.311 239 F C 0.191 175.994 175.800 0.006 0.000 1.094 239 F CA -1.423 56.580 58.000 0.004 0.000 0.923 239 F CB 1.440 40.437 39.000 -0.005 0.000 1.230 239 F HN -0.321 nan 8.300 nan 0.000 0.450 240 E N 1.720 122.051 120.200 0.218 0.000 2.180 240 E HA 0.486 4.842 4.350 0.010 0.000 0.283 240 E C -0.688 176.012 176.600 0.167 0.000 1.061 240 E CA 0.237 56.731 56.400 0.156 0.000 0.861 240 E CB 0.982 30.762 29.700 0.133 0.000 1.056 240 E HN 0.636 nan 8.360 nan 0.000 0.407 241 T N 1.700 116.352 114.554 0.164 0.000 2.830 241 T HA 0.280 4.636 4.350 0.010 0.000 0.322 241 T C 0.538 175.364 174.700 0.211 0.000 1.501 241 T CA 0.037 62.222 62.100 0.141 0.000 1.036 241 T CB 0.864 69.779 68.868 0.079 0.000 1.379 241 T HN 0.472 nan 8.240 nan 0.000 0.493 242 T N -0.008 114.659 114.554 0.189 0.000 3.081 242 T HA 0.226 4.582 4.350 0.010 0.000 0.255 242 T C 0.848 175.615 174.700 0.111 0.000 1.113 242 T CA 0.232 62.469 62.100 0.228 0.000 1.082 242 T CB -0.246 68.690 68.868 0.114 0.000 0.939 242 T HN 0.436 nan 8.240 nan 0.000 0.506 243 V N 4.794 124.746 119.914 0.063 0.000 2.529 243 V HA 0.235 4.361 4.120 0.010 0.000 0.292 243 V C -2.132 173.972 176.094 0.017 0.000 1.028 243 V CA -1.733 60.592 62.300 0.042 0.000 1.074 243 V CB 0.275 32.113 31.823 0.026 0.000 0.958 243 V HN 0.350 nan 8.190 nan 0.000 0.481 244 P HA 0.384 nan 4.420 nan 0.000 0.282 244 P C -0.642 176.668 177.300 0.017 0.000 1.274 244 P CA -0.294 62.798 63.100 -0.012 0.000 0.770 244 P CB 0.575 32.355 31.700 0.133 0.000 0.867 245 R N 1.915 122.342 120.500 -0.122 0.000 2.562 245 R HA 0.639 4.984 4.340 0.010 0.000 0.298 245 R C -0.893 175.329 176.300 -0.131 0.000 0.961 245 R CA -1.034 55.034 56.100 -0.054 0.000 0.881 245 R CB 2.019 32.297 30.300 -0.037 0.000 1.159 245 R HN 0.202 nan 8.270 nan 0.000 0.450 246 V N 5.141 125.035 119.914 -0.033 0.000 2.378 246 V HA 0.430 4.556 4.120 0.010 0.000 0.288 246 V C -0.417 175.769 176.094 0.154 0.000 1.016 246 V CA -0.599 61.679 62.300 -0.037 0.000 0.840 246 V CB 1.572 33.224 31.823 -0.285 0.000 0.994 246 V HN 0.600 nan 8.190 nan 0.000 0.431 247 I N 5.763 126.359 120.570 0.043 0.000 2.354 247 I HA 0.388 4.564 4.170 0.010 0.000 0.292 247 I C -0.464 175.661 176.117 0.013 0.000 0.989 247 I CA -0.723 60.570 61.300 -0.012 0.000 1.188 247 I CB 1.714 39.632 38.000 -0.138 0.000 1.342 247 I HN 0.394 nan 8.210 nan 0.000 0.457 248 L N 6.523 127.758 121.223 0.021 0.000 2.290 248 L HA 0.770 5.116 4.340 0.010 0.000 0.284 248 L C 0.198 176.961 176.870 -0.179 0.000 1.078 248 L CA 0.552 55.395 54.840 0.004 0.000 0.815 248 L CB 0.699 42.822 42.059 0.106 0.000 1.162 248 L HN 0.689 nan 8.230 nan 0.000 0.435 249 G N 2.270 110.770 108.800 -0.500 0.000 2.680 249 G HA2 0.818 4.784 3.960 0.010 0.000 0.290 249 G HA3 0.818 4.784 3.960 0.010 0.000 0.290 249 G C -0.997 172.978 174.900 -1.541 0.000 1.355 249 G CA -0.284 44.363 45.100 -0.755 0.000 0.903 249 G HN 1.020 nan 8.290 nan 0.000 0.474 250 G N -1.851 106.118 108.800 -1.385 0.000 2.441 250 G HA2 0.547 4.513 3.960 0.010 0.000 0.294 250 G HA3 0.547 4.513 3.960 0.010 0.000 0.294 250 G C 0.286 174.852 174.900 -0.557 0.000 1.393 250 G CA 0.801 45.214 45.100 -1.145 0.000 0.796 250 G HN 1.278 nan 8.290 nan 0.000 0.494 251 T N -1.920 112.477 114.554 -0.261 0.000 3.069 251 T HA 0.596 4.952 4.350 0.010 0.000 0.252 251 T C 1.374 175.978 174.700 -0.162 0.000 1.053 251 T CA 1.231 63.258 62.100 -0.121 0.000 0.964 251 T CB 0.255 69.112 68.868 -0.017 0.000 1.005 251 T HN 1.484 nan 8.240 nan 0.000 0.532 255 L N 2.598 123.787 121.223 -0.057 0.000 2.872 255 L HA 0.358 4.704 4.340 0.010 0.000 0.245 255 L C 0.564 177.342 176.870 -0.154 0.000 1.211 255 L CA -0.348 54.442 54.840 -0.084 0.000 1.013 255 L CB 1.096 43.075 42.059 -0.132 0.000 1.326 255 L HN 0.306 nan 8.230 nan 0.000 0.525 256 V N -0.221 119.618 119.914 -0.126 0.000 5.562 256 V HA -0.198 3.927 4.120 0.010 0.000 0.232 256 V C 0.026 175.966 176.094 -0.258 0.000 0.694 256 V CA 1.005 63.219 62.300 -0.143 0.000 0.574 256 V CB -2.407 29.367 31.823 -0.081 0.000 0.230 256 V HN 0.267 nan 8.190 nan 0.000 0.568 257 V N -0.885 118.809 119.914 -0.367 0.000 2.575 257 V HA 0.504 4.629 4.120 0.010 0.000 0.281 257 V C -0.397 175.484 176.094 -0.355 0.000 1.087 257 V CA -0.416 61.515 62.300 -0.616 0.000 1.193 257 V CB 0.801 31.794 31.823 -1.383 0.000 1.426 257 V HN 0.437 nan 8.190 nan 0.000 0.623 258 P HA -0.053 nan 4.420 nan 0.000 0.218 258 P C 1.703 179.010 177.300 0.010 0.000 1.149 258 P CA 2.013 65.069 63.100 -0.073 0.000 0.817 258 P CB 0.144 31.817 31.700 -0.044 0.000 0.785 259 G N -1.306 107.526 108.800 0.053 0.000 2.598 259 G HA2 -0.176 3.790 3.960 0.010 0.000 0.215 259 G HA3 -0.176 3.790 3.960 0.010 0.000 0.215 259 G C 0.866 175.948 174.900 0.303 0.000 1.131 259 G CA -0.053 45.141 45.100 0.157 0.000 0.785 259 G HN 0.178 nan 8.290 nan 0.000 0.539 260 W N 0.443 121.738 121.300 -0.008 0.000 2.825 260 W HA 0.232 4.903 4.660 0.017 0.000 0.243 260 W C 0.587 177.105 176.519 -0.001 0.000 1.293 260 W CA -0.567 56.775 57.345 -0.005 0.000 1.403 260 W CB -0.032 29.426 29.460 -0.002 0.000 1.134 260 W HN 0.049 nan 8.180 nan 0.000 0.666 261 R N -0.356 120.265 120.500 0.201 0.000 3.188 261 R HA -0.221 4.125 4.340 0.010 0.000 0.247 261 R C -0.808 175.571 176.300 0.132 0.000 0.918 261 R CA 0.355 56.528 56.100 0.121 0.000 0.629 261 R CB -2.741 27.610 30.300 0.085 0.000 1.087 261 R HN 0.272 nan 8.270 nan 0.000 0.462 262 L N -0.754 120.550 121.223 0.135 0.000 2.356 262 L HA 0.827 5.172 4.340 0.010 0.000 0.277 262 L C 0.426 177.336 176.870 0.066 0.000 0.996 262 L CA 0.132 55.063 54.840 0.152 0.000 0.822 262 L CB 2.156 44.348 42.059 0.221 0.000 1.256 262 L HN 0.398 nan 8.230 nan 0.000 0.413 263 G N 2.585 111.437 108.800 0.085 0.000 2.682 263 G HA2 0.644 4.610 3.960 0.010 0.000 0.290 263 G HA3 0.644 4.610 3.960 0.010 0.000 0.290 263 G C -2.445 172.525 174.900 0.117 0.000 1.425 263 G CA -0.370 44.663 45.100 -0.112 0.000 0.807 263 G HN 0.787 nan 8.290 nan 0.000 0.482 264 W N -1.015 120.317 121.300 0.052 0.000 3.118 264 W HA 0.791 5.439 4.660 -0.021 0.000 0.328 264 W C -1.828 174.691 176.519 -0.001 0.000 1.239 264 W CA -1.447 55.914 57.345 0.027 0.000 1.176 264 W CB 1.152 30.631 29.460 0.032 0.000 1.433 264 W HN 0.411 nan 8.180 nan 0.000 0.562 265 L N 2.976 124.349 121.223 0.251 0.000 2.322 265 L HA 0.577 4.923 4.340 0.010 0.000 0.281 265 L C -0.894 176.057 176.870 0.134 0.000 1.014 265 L CA -1.210 53.715 54.840 0.141 0.000 0.815 265 L CB 1.533 43.622 42.059 0.050 0.000 1.247 265 L HN 0.467 nan 8.230 nan 0.000 0.421 266 L N 4.350 125.609 121.223 0.060 0.000 2.316 266 L HA 0.386 4.732 4.340 0.010 0.000 0.280 266 L C -1.008 175.843 176.870 -0.032 0.000 1.006 266 L CA -0.289 54.530 54.840 -0.035 0.000 0.836 266 L CB 0.927 42.847 42.059 -0.231 0.000 1.221 266 L HN 0.425 nan 8.230 nan 0.000 0.418 267 Y N 5.422 125.640 120.300 -0.137 0.000 2.336 267 Y HA 0.643 5.198 4.550 0.008 0.000 0.335 267 Y C -1.020 174.812 175.900 -0.114 0.000 1.046 267 Y CA -0.434 57.568 58.100 -0.164 0.000 1.198 267 Y CB 1.117 39.465 38.460 -0.187 0.000 1.182 267 Y HN 0.367 nan 8.280 nan 0.000 0.502 268 V N 6.574 126.153 119.914 -0.557 0.000 2.443 268 V HA 0.305 4.431 4.120 0.010 0.000 0.293 268 V C -1.120 174.618 176.094 -0.592 0.000 1.021 268 V CA -0.615 61.416 62.300 -0.449 0.000 0.848 268 V CB 1.391 33.087 31.823 -0.212 0.000 0.998 268 V HN 0.799 nan 8.190 nan 0.000 0.424 269 D N 5.164 125.226 120.400 -0.564 0.000 3.250 269 D HA 0.303 4.949 4.640 0.010 0.000 0.252 269 D C -1.899 174.252 176.300 -0.249 0.000 1.342 269 D CA -0.667 53.080 54.000 -0.422 0.000 0.807 269 D CB 1.544 41.997 40.800 -0.578 0.000 1.449 269 D HN 0.253 nan 8.370 nan 0.000 0.610 270 P HA -0.095 nan 4.420 nan 0.000 0.218 270 P C 0.846 177.987 177.300 -0.265 0.000 1.149 270 P CA 0.998 63.921 63.100 -0.295 0.000 0.817 270 P CB 0.097 31.566 31.700 -0.386 0.000 0.785 271 H N -1.252 117.816 119.070 -0.003 0.000 2.539 271 H HA 0.289 4.852 4.556 0.011 0.000 0.267 271 H C 1.191 176.535 175.328 0.026 0.000 0.982 271 H CA 0.635 56.690 56.048 0.011 0.000 1.146 271 H CB -0.666 29.102 29.762 0.009 0.000 1.382 271 H HN 0.122 nan 8.280 nan 0.000 0.577 272 G N 2.179 111.032 108.800 0.089 0.000 2.359 272 G HA2 -0.307 3.659 3.960 0.010 0.000 0.298 272 G HA3 -0.307 3.659 3.960 0.010 0.000 0.298 272 G C 0.622 175.594 174.900 0.120 0.000 1.030 272 G CA 0.331 45.496 45.100 0.110 0.000 1.149 272 G HN 0.417 nan 8.290 nan 0.000 0.512 273 N N 0.146 118.918 118.700 0.120 0.000 2.280 273 N HA 0.209 4.955 4.740 0.010 0.000 0.192 273 N C 1.343 176.934 175.510 0.136 0.000 1.109 273 N CA 0.935 54.053 53.050 0.113 0.000 0.855 273 N CB 0.896 39.444 38.487 0.102 0.000 0.974 273 N HN 0.905 nan 8.380 nan 0.000 0.482 274 G N 1.215 110.134 108.800 0.197 0.000 4.775 274 G HA2 0.162 4.127 3.960 0.010 0.000 0.222 274 G HA3 0.162 4.127 3.960 0.010 0.000 0.222 274 G C -2.246 172.853 174.900 0.331 0.000 0.974 274 G CA -0.399 44.853 45.100 0.252 0.000 0.614 274 G HN -0.080 nan 8.290 nan 0.000 0.427 275 P HA -0.040 nan 4.420 nan 0.000 0.223 275 P C 1.937 179.250 177.300 0.021 0.000 1.151 275 P CA 0.904 64.067 63.100 0.107 0.000 0.787 275 P CB 0.401 32.149 31.700 0.081 0.000 0.788 276 S N -0.522 115.221 115.700 0.072 0.000 2.383 276 S HA -0.165 4.311 4.470 0.010 0.000 0.229 276 S C 1.597 176.254 174.600 0.094 0.000 1.030 276 S CA 0.829 59.058 58.200 0.049 0.000 1.002 276 S CB -1.155 62.067 63.200 0.037 0.000 0.829 276 S HN 0.045 nan 8.310 nan 0.000 0.467 277 F N 2.364 122.296 119.950 -0.030 0.000 2.095 277 F HA -0.092 4.442 4.527 0.012 0.000 0.298 277 F C 2.004 177.713 175.800 -0.151 0.000 1.104 277 F CA 0.824 58.806 58.000 -0.030 0.000 1.232 277 F CB -1.055 38.007 39.000 0.103 0.000 0.987 277 F HN 0.184 nan 8.300 nan 0.000 0.475 278 L N 0.514 121.586 121.223 -0.253 0.000 2.083 278 L HA -0.162 4.183 4.340 0.010 0.000 0.209 278 L C 2.244 178.979 176.870 -0.225 0.000 1.083 278 L CA 2.098 56.622 54.840 -0.526 0.000 0.752 278 L CB -1.038 40.367 42.059 -1.091 0.000 0.899 278 L HN 0.128 nan 8.230 nan 0.000 0.433 279 E N -0.238 119.877 120.200 -0.142 0.000 2.072 279 E HA -0.102 4.254 4.350 0.010 0.000 0.191 279 E C 2.153 178.734 176.600 -0.031 0.000 0.985 279 E CA 1.409 57.765 56.400 -0.074 0.000 0.801 279 E CB -0.839 28.831 29.700 -0.049 0.000 0.750 279 E HN 0.500 nan 8.360 nan 0.000 0.452 280 G N 0.794 109.598 108.800 0.006 0.000 2.442 280 G HA2 -0.243 3.723 3.960 0.010 0.000 0.219 280 G HA3 -0.243 3.723 3.960 0.010 0.000 0.219 280 G C 1.580 176.490 174.900 0.017 0.000 1.141 280 G CA 0.998 46.111 45.100 0.021 0.000 0.763 280 G HN 0.300 nan 8.290 nan 0.000 0.554 281 L N -0.216 121.019 121.223 0.020 0.000 2.046 281 L HA -0.078 4.268 4.340 0.010 0.000 0.208 281 L C 2.975 179.828 176.870 -0.029 0.000 1.077 281 L CA 1.496 56.326 54.840 -0.017 0.000 0.747 281 L CB -0.390 41.633 42.059 -0.061 0.000 0.896 281 L HN 0.207 nan 8.230 nan 0.000 0.432 282 K N -0.568 119.811 120.400 -0.036 0.000 2.057 282 K HA -0.112 4.214 4.320 0.010 0.000 0.206 282 K C 2.317 178.914 176.600 -0.004 0.000 1.050 282 K CA 0.859 57.133 56.287 -0.021 0.000 0.935 282 K CB -0.065 32.416 32.500 -0.032 0.000 0.715 282 K HN 0.178 nan 8.250 nan 0.000 0.439 283 R N 0.676 121.172 120.500 -0.006 0.000 2.088 283 R HA -0.114 4.231 4.340 0.010 0.000 0.232 283 R C 2.350 178.659 176.300 0.015 0.000 1.136 283 R CA 1.306 57.407 56.100 0.003 0.000 0.926 283 R CB -1.110 29.189 30.300 -0.002 0.000 0.837 283 R HN 0.061 nan 8.270 nan 0.000 0.429 284 V N 0.606 120.527 119.914 0.012 0.000 2.469 284 V HA -0.189 3.937 4.120 0.010 0.000 0.251 284 V C 2.384 178.514 176.094 0.060 0.000 1.064 284 V CA 2.078 64.393 62.300 0.026 0.000 1.066 284 V CB -1.002 30.818 31.823 -0.004 0.000 0.667 284 V HN 0.557 nan 8.190 nan 0.000 0.461 285 G N -1.400 107.429 108.800 0.048 0.000 2.534 285 G HA2 -0.183 3.783 3.960 0.010 0.000 0.217 285 G HA3 -0.183 3.783 3.960 0.010 0.000 0.217 285 G C 1.511 176.473 174.900 0.104 0.000 1.128 285 G CA 0.369 45.523 45.100 0.090 0.000 0.784 285 G HN 0.441 nan 8.290 nan 0.000 0.542 286 M N -0.079 119.561 119.600 0.066 0.000 2.476 286 M HA 0.174 4.660 4.480 0.010 0.000 0.262 286 M C 2.238 178.571 176.300 0.055 0.000 1.079 286 M CA 0.549 55.880 55.300 0.051 0.000 1.104 286 M CB -0.126 32.491 32.600 0.027 0.000 1.409 286 M HN 0.195 nan 8.290 nan 0.000 0.467 287 L N -1.028 120.237 121.223 0.071 0.000 2.056 287 L HA -0.161 4.185 4.340 0.010 0.000 0.207 287 L C 2.157 179.070 176.870 0.071 0.000 1.078 287 L CA 0.904 55.786 54.840 0.069 0.000 0.749 287 L CB -0.476 41.634 42.059 0.085 0.000 0.901 287 L HN 0.108 nan 8.230 nan 0.000 0.433 288 V N -2.688 117.285 119.914 0.099 0.000 2.949 288 V HA -0.039 4.087 4.120 0.010 0.000 0.245 288 V C 1.096 177.228 176.094 0.064 0.000 1.086 288 V CA 0.441 62.771 62.300 0.050 0.000 1.097 288 V CB 0.312 32.103 31.823 -0.053 0.000 0.762 288 V HN 0.642 nan 8.190 nan 0.000 0.470 289 C N 0.698 120.064 119.300 0.109 0.000 4.666 289 C HA 0.126 4.592 4.460 0.010 0.000 0.300 289 C C 1.200 176.270 174.990 0.134 0.000 1.211 289 C CA -0.009 59.076 59.018 0.111 0.000 2.258 289 C CB -2.470 25.324 27.740 0.090 0.000 1.203 289 C HN 1.442 nan 8.230 nan 0.000 0.751 290 G N 0.679 109.582 108.800 0.172 0.000 2.860 290 G HA2 0.082 4.048 3.960 0.010 0.000 0.553 290 G HA3 0.082 4.048 3.960 0.010 0.000 0.553 290 G C -1.556 173.422 174.900 0.130 0.000 1.439 290 G CA -0.166 45.040 45.100 0.176 0.000 0.879 290 G HN 0.775 nan 8.290 nan 0.000 0.545 291 P HA 0.449 nan 4.420 nan 0.000 0.279 291 P C 0.519 177.834 177.300 0.026 0.000 1.276 291 P CA -0.379 62.776 63.100 0.091 0.000 0.801 291 P CB 1.025 32.805 31.700 0.134 0.000 1.127 292 C N 1.943 121.234 119.300 -0.014 0.000 2.601 292 C HA 0.033 4.499 4.460 0.010 0.000 0.405 292 C C 2.414 177.313 174.990 -0.151 0.000 1.441 292 C CA 0.892 59.852 59.018 -0.096 0.000 1.555 292 C CB -1.831 25.848 27.740 -0.102 0.000 2.450 292 C HN 0.767 nan 8.230 nan 0.000 0.614 293 T N 2.944 117.310 114.554 -0.314 0.000 2.759 293 T HA -0.174 4.182 4.350 0.010 0.000 0.269 293 T C 1.643 176.110 174.700 -0.387 0.000 1.042 293 T CA 1.857 63.589 62.100 -0.614 0.000 1.140 293 T CB -0.408 67.689 68.868 -1.285 0.000 0.864 293 T HN 0.623 nan 8.240 nan 0.000 0.455 294 V N 0.899 120.643 119.914 -0.284 0.000 2.407 294 V HA -0.109 4.017 4.120 0.010 0.000 0.248 294 V C 2.840 178.855 176.094 -0.131 0.000 1.055 294 V CA 1.452 63.640 62.300 -0.187 0.000 1.049 294 V CB -0.381 31.321 31.823 -0.201 0.000 0.662 294 V HN 0.482 nan 8.190 nan 0.000 0.455 295 V N -0.676 119.160 119.914 -0.130 0.000 2.427 295 V HA -0.278 3.847 4.120 0.010 0.000 0.248 295 V C 2.349 178.484 176.094 0.069 0.000 1.051 295 V CA 1.994 64.266 62.300 -0.047 0.000 1.048 295 V CB -0.628 31.184 31.823 -0.017 0.000 0.666 295 V HN 0.591 nan 8.190 nan 0.000 0.456 296 Q N -0.099 119.747 119.800 0.077 0.000 2.124 296 Q HA -0.135 4.211 4.340 0.010 0.000 0.202 296 Q C 2.349 178.455 176.000 0.177 0.000 0.977 296 Q CA 1.636 57.537 55.803 0.163 0.000 0.850 296 Q CB -0.363 28.527 28.738 0.254 0.000 0.901 296 Q HN 0.666 nan 8.270 nan 0.000 0.429 297 A N 0.551 123.472 122.820 0.168 0.000 2.121 297 A HA 0.027 4.353 4.320 0.010 0.000 0.218 297 A C 1.990 179.625 177.584 0.086 0.000 1.154 297 A CA 1.326 53.456 52.037 0.155 0.000 0.679 297 A CB -0.237 18.849 19.000 0.143 0.000 0.795 297 A HN 0.349 nan 8.150 nan 0.000 0.458 298 A N -1.305 121.559 122.820 0.074 0.000 2.267 298 A HA 0.378 4.703 4.320 0.010 0.000 0.213 298 A C 1.706 179.337 177.584 0.079 0.000 1.192 298 A CA 0.528 52.607 52.037 0.071 0.000 0.851 298 A CB -0.287 18.762 19.000 0.081 0.000 0.881 298 A HN 0.445 nan 8.150 nan 0.000 0.494 299 L N 0.153 121.426 121.223 0.084 0.000 2.141 299 L HA 0.027 4.373 4.340 0.010 0.000 0.209 299 L C 2.246 179.114 176.870 -0.004 0.000 1.094 299 L CA 2.004 56.878 54.840 0.057 0.000 0.763 299 L CB -0.809 41.300 42.059 0.083 0.000 0.908 299 L HN 0.305 nan 8.230 nan 0.000 0.437 300 G N -1.180 107.622 108.800 0.004 0.000 2.421 300 G HA2 -0.331 3.635 3.960 0.010 0.000 0.216 300 G HA3 -0.331 3.635 3.960 0.010 0.000 0.216 300 G C 1.503 176.392 174.900 -0.017 0.000 1.171 300 G CA 0.863 45.955 45.100 -0.012 0.000 0.775 300 G HN 0.411 nan 8.290 nan 0.000 0.543 301 E N 0.653 120.851 120.200 -0.003 0.000 2.077 301 E HA 0.052 4.408 4.350 0.010 0.000 0.193 301 E C 2.784 179.367 176.600 -0.027 0.000 0.989 301 E CA 1.284 57.680 56.400 -0.006 0.000 0.800 301 E CB -0.517 29.188 29.700 0.009 0.000 0.746 301 E HN 0.294 nan 8.360 nan 0.000 0.452 302 A N 0.267 123.070 122.820 -0.028 0.000 1.865 302 A HA -0.192 4.133 4.320 0.010 0.000 0.217 302 A C 2.243 179.735 177.584 -0.153 0.000 1.191 302 A CA 1.785 53.784 52.037 -0.062 0.000 0.623 302 A CB -0.743 18.244 19.000 -0.022 0.000 0.826 302 A HN 0.307 nan 8.150 nan 0.000 0.444 303 L N -1.297 119.791 121.223 -0.225 0.000 2.102 303 L HA 0.045 4.391 4.340 0.010 0.000 0.202 303 L C 2.034 178.797 176.870 -0.179 0.000 1.076 303 L CA 0.635 55.199 54.840 -0.461 0.000 0.761 303 L CB -0.400 41.274 42.059 -0.642 0.000 0.921 303 L HN 0.284 nan 8.230 nan 0.000 0.444 304 L N -0.742 120.454 121.223 -0.045 0.000 2.592 304 L HA 0.078 4.424 4.340 0.010 0.000 0.227 304 L C 0.886 177.775 176.870 0.031 0.000 1.127 304 L CA 0.401 55.269 54.840 0.048 0.000 0.884 304 L CB -0.215 41.872 42.059 0.047 0.000 1.065 304 L HN 0.261 nan 8.230 nan 0.000 0.457 305 N N -1.578 117.124 118.700 0.003 0.000 2.143 305 N HA 0.058 4.804 4.740 0.010 0.000 0.222 305 N C -0.231 175.277 175.510 -0.003 0.000 1.264 305 N CA 0.024 53.077 53.050 0.005 0.000 0.897 305 N CB 0.990 39.477 38.487 -0.002 0.000 1.092 305 N HN -0.081 nan 8.380 nan 0.000 0.516 306 T N 3.038 117.586 114.554 -0.009 0.000 2.728 306 T HA 0.292 4.648 4.350 0.010 0.000 0.296 306 T C -2.506 172.222 174.700 0.047 0.000 0.940 306 T CA -1.149 60.942 62.100 -0.015 0.000 1.013 306 T CB 1.272 70.109 68.868 -0.052 0.000 0.912 306 T HN 0.044 nan 8.240 nan 0.000 0.484 307 P HA 0.052 nan 4.420 nan 0.000 0.265 307 P C 0.671 178.042 177.300 0.118 0.000 1.187 307 P CA -0.112 63.035 63.100 0.079 0.000 0.766 307 P CB 0.805 32.547 31.700 0.071 0.000 0.820 308 Q N 2.116 121.981 119.800 0.109 0.000 2.181 308 Q HA -0.231 4.115 4.340 0.010 0.000 0.205 308 Q C 1.551 177.616 176.000 0.109 0.000 0.980 308 Q CA 2.014 57.888 55.803 0.118 0.000 0.862 308 Q CB -0.489 28.302 28.738 0.088 0.000 0.905 308 Q HN 0.447 nan 8.270 nan 0.000 0.429 309 E N -1.169 119.087 120.200 0.093 0.000 2.097 309 E HA -0.234 4.122 4.350 0.010 0.000 0.196 309 E C 1.810 178.460 176.600 0.082 0.000 1.000 309 E CA 1.634 58.079 56.400 0.075 0.000 0.804 309 E CB -0.441 29.298 29.700 0.065 0.000 0.740 309 E HN 0.597 nan 8.360 nan 0.000 0.454 310 H N 0.036 119.128 119.070 0.036 0.000 2.319 310 H HA -0.046 4.517 4.556 0.012 0.000 0.299 310 H C 1.822 177.172 175.328 0.038 0.000 1.092 310 H CA 1.700 57.765 56.048 0.029 0.000 1.302 310 H CB -0.122 29.653 29.762 0.021 0.000 1.373 310 H HN 0.069 nan 8.280 nan 0.000 0.497 311 L N -0.067 121.250 121.223 0.157 0.000 2.017 311 L HA -0.187 4.159 4.340 0.010 0.000 0.208 311 L C 2.182 179.083 176.870 0.052 0.000 1.073 311 L CA 1.426 56.338 54.840 0.120 0.000 0.745 311 L CB -0.416 41.755 42.059 0.187 0.000 0.894 311 L HN 0.350 nan 8.230 nan 0.000 0.432 312 D N -0.263 120.173 120.400 0.059 0.000 2.123 312 D HA -0.254 4.391 4.640 0.010 0.000 0.196 312 D C 2.154 178.457 176.300 0.004 0.000 0.992 312 D CA 1.181 55.208 54.000 0.045 0.000 0.833 312 D CB -0.218 40.611 40.800 0.049 0.000 0.954 312 D HN 0.355 nan 8.370 nan 0.000 0.455 313 Q N -0.126 119.648 119.800 -0.044 0.000 2.170 313 Q HA -0.104 4.242 4.340 0.010 0.000 0.203 313 Q C 2.277 178.213 176.000 -0.108 0.000 0.976 313 Q CA 0.715 56.468 55.803 -0.085 0.000 0.858 313 Q CB -0.018 28.642 28.738 -0.129 0.000 0.907 313 Q HN 0.332 nan 8.270 nan 0.000 0.433 314 I N -0.710 119.779 120.570 -0.135 0.000 2.286 314 I HA -0.236 3.940 4.170 0.010 0.000 0.245 314 I C 2.054 178.161 176.117 -0.017 0.000 1.104 314 I CA 0.604 61.845 61.300 -0.099 0.000 1.397 314 I CB -0.045 37.896 38.000 -0.099 0.000 1.072 314 I HN 0.071 nan 8.210 nan 0.000 0.417 315 V N 1.043 120.973 119.914 0.027 0.000 2.358 315 V HA -0.274 3.852 4.120 0.010 0.000 0.246 315 V C 2.718 178.866 176.094 0.090 0.000 1.047 315 V CA 1.902 64.269 62.300 0.111 0.000 1.035 315 V CB -1.019 30.890 31.823 0.143 0.000 0.658 315 V HN 0.480 nan 8.190 nan 0.000 0.452 316 A N -0.605 122.232 122.820 0.028 0.000 1.940 316 A HA -0.248 4.078 4.320 0.010 0.000 0.219 316 A C 2.335 179.880 177.584 -0.066 0.000 1.176 316 A CA 1.920 53.944 52.037 -0.022 0.000 0.631 316 A CB -0.427 18.563 19.000 -0.016 0.000 0.814 316 A HN 0.486 nan 8.150 nan 0.000 0.446 317 K N -0.709 119.660 120.400 -0.052 0.000 2.155 317 K HA 0.040 4.366 4.320 0.010 0.000 0.203 317 K C 1.771 178.331 176.600 -0.067 0.000 1.052 317 K CA 1.095 57.348 56.287 -0.057 0.000 0.948 317 K CB -0.242 32.230 32.500 -0.046 0.000 0.728 317 K HN 0.586 nan 8.250 nan 0.000 0.448 318 I N 0.655 121.197 120.570 -0.048 0.000 2.286 318 I HA -0.227 3.949 4.170 0.010 0.000 0.245 318 I C 2.507 178.480 176.117 -0.239 0.000 1.104 318 I CA 1.025 62.301 61.300 -0.040 0.000 1.397 318 I CB -0.219 37.833 38.000 0.086 0.000 1.072 318 I HN 0.246 nan 8.210 nan 0.000 0.417 319 E N 1.437 121.352 120.200 -0.474 0.000 2.058 319 E HA -0.321 4.035 4.350 0.010 0.000 0.194 319 E C 2.117 178.393 176.600 -0.540 0.000 0.997 319 E CA 1.728 57.481 56.400 -1.078 0.000 0.801 319 E CB -0.057 29.128 29.700 -0.860 0.000 0.746 319 E HN 0.456 nan 8.360 nan 0.000 0.450 320 E N -0.194 119.842 120.200 -0.273 0.000 2.085 320 E HA -0.191 4.165 4.350 0.010 0.000 0.194 320 E C 2.065 178.616 176.600 -0.082 0.000 0.994 320 E CA 1.546 57.868 56.400 -0.130 0.000 0.801 320 E CB -0.038 29.620 29.700 -0.070 0.000 0.743 320 E HN 0.124 nan 8.360 nan 0.000 0.453 321 S N -0.086 115.553 115.700 -0.101 0.000 2.387 321 S HA -0.060 4.416 4.470 0.010 0.000 0.226 321 S C 1.906 176.385 174.600 -0.201 0.000 1.026 321 S CA 0.774 58.923 58.200 -0.085 0.000 0.972 321 S CB -0.099 63.101 63.200 0.000 0.000 0.814 321 S HN 0.484 nan 8.310 nan 0.000 0.477 322 A N 1.613 124.296 122.820 -0.229 0.000 1.877 322 A HA -0.055 4.271 4.320 0.010 0.000 0.216 322 A C 2.067 179.603 177.584 -0.081 0.000 1.186 322 A CA 1.338 53.262 52.037 -0.188 0.000 0.620 322 A CB -0.471 18.393 19.000 -0.226 0.000 0.822 322 A HN 0.358 nan 8.150 nan 0.000 0.443 323 M N -2.036 117.498 119.600 -0.110 0.000 2.254 323 M HA -0.033 4.453 4.480 0.010 0.000 0.265 323 M C 2.043 178.423 176.300 0.134 0.000 1.066 323 M CA 1.001 56.315 55.300 0.024 0.000 1.123 323 M CB -1.426 31.150 32.600 -0.040 0.000 1.388 323 M HN 0.631 nan 8.290 nan 0.000 0.425 324 Y N 0.867 121.171 120.300 0.006 0.000 2.145 324 Y HA -0.243 4.313 4.550 0.010 0.000 0.286 324 Y C 2.239 178.207 175.900 0.114 0.000 1.145 324 Y CA 1.533 59.680 58.100 0.078 0.000 1.148 324 Y CB -0.381 38.068 38.460 -0.018 0.000 0.981 324 Y HN 0.099 nan 8.280 nan 0.000 0.507 325 L N -0.320 121.020 121.223 0.195 0.000 1.989 325 L HA -0.243 4.103 4.340 0.010 0.000 0.211 325 L C 2.273 179.215 176.870 0.121 0.000 1.071 325 L CA 2.169 57.068 54.840 0.098 0.000 0.749 325 L CB -1.630 40.334 42.059 -0.157 0.000 0.890 325 L HN 0.459 nan 8.230 nan 0.000 0.431 326 Y N 0.553 120.862 120.300 0.014 0.000 2.128 326 Y HA -0.280 4.276 4.550 0.010 0.000 0.284 326 Y C 2.366 178.262 175.900 -0.006 0.000 1.154 326 Y CA 2.228 60.339 58.100 0.018 0.000 1.149 326 Y CB -0.395 38.075 38.460 0.017 0.000 0.976 326 Y HN 0.369 nan 8.280 nan 0.000 0.505 327 N N -0.874 117.749 118.700 -0.129 0.000 2.396 327 N HA -0.114 4.632 4.740 0.010 0.000 0.180 327 N C 1.098 176.356 175.510 -0.420 0.000 1.028 327 N CA 1.575 54.432 53.050 -0.322 0.000 0.893 327 N CB -0.319 38.020 38.487 -0.247 0.000 0.967 327 N HN 0.576 nan 8.380 nan 0.000 0.440 328 H N -0.445 118.459 119.070 -0.277 0.000 2.604 328 H HA 0.273 4.835 4.556 0.010 0.000 0.273 328 H C 1.779 177.051 175.328 -0.094 0.000 0.971 328 H CA -0.294 55.627 56.048 -0.212 0.000 1.249 328 H CB 0.361 29.957 29.762 -0.278 0.000 1.449 328 H HN -0.019 nan 8.280 nan 0.000 0.512 329 I N 0.935 121.536 120.570 0.052 0.000 2.264 329 I HA -0.156 4.020 4.170 0.010 0.000 0.248 329 I C 2.315 178.443 176.117 0.019 0.000 1.111 329 I CA 1.474 62.815 61.300 0.068 0.000 1.382 329 I CB -1.079 36.971 38.000 0.084 0.000 1.060 329 I HN 0.405 nan 8.210 nan 0.000 0.418 330 G N -0.100 108.653 108.800 -0.079 0.000 2.470 330 G HA2 -0.225 3.740 3.960 0.010 0.000 0.220 330 G HA3 -0.225 3.740 3.960 0.010 0.000 0.220 330 G C 1.460 176.330 174.900 -0.051 0.000 1.121 330 G CA 0.256 45.300 45.100 -0.093 0.000 0.766 330 G HN 0.458 nan 8.290 nan 0.000 0.553 331 E N -0.726 119.452 120.200 -0.036 0.000 2.478 331 E HA 0.014 4.370 4.350 0.010 0.000 0.198 331 E C 0.369 176.998 176.600 0.048 0.000 1.046 331 E CA -0.213 56.184 56.400 -0.006 0.000 0.870 331 E CB 0.010 29.707 29.700 -0.005 0.000 0.818 331 E HN 0.335 nan 8.360 nan 0.000 0.527 332 C N 1.276 120.627 119.300 0.085 0.000 2.369 332 C HA 0.314 4.780 4.460 0.010 0.000 0.358 332 C C 0.704 175.783 174.990 0.148 0.000 1.274 332 C CA -1.249 57.857 59.018 0.148 0.000 1.935 332 C CB -0.469 27.400 27.740 0.214 0.000 2.431 332 C HN 0.238 nan 8.230 nan 0.000 0.545 333 I N 3.359 124.025 120.570 0.161 0.000 2.668 333 I HA 0.305 4.481 4.170 0.010 0.000 0.285 333 I C 1.441 177.653 176.117 0.159 0.000 1.168 333 I CA 1.928 63.297 61.300 0.116 0.000 1.424 333 I CB -0.010 38.047 38.000 0.096 0.000 1.377 333 I HN 1.078 nan 8.210 nan 0.000 0.560 334 G N 5.329 114.133 108.800 0.005 0.000 2.195 334 G HA2 -0.243 3.723 3.960 0.010 0.000 0.246 334 G HA3 -0.243 3.723 3.960 0.010 0.000 0.246 334 G C 0.049 174.981 174.900 0.053 0.000 0.984 334 G CA -0.485 44.578 45.100 -0.063 0.000 0.633 334 G HN 0.470 nan 8.290 nan 0.000 0.525 335 L N 1.000 122.279 121.223 0.093 0.000 2.276 335 L HA 0.727 5.073 4.340 0.010 0.000 0.286 335 L C 0.455 177.332 176.870 0.012 0.000 1.024 335 L CA -0.279 54.593 54.840 0.053 0.000 0.826 335 L CB 1.866 43.988 42.059 0.105 0.000 1.211 335 L HN 0.289 nan 8.230 nan 0.000 0.422 336 A N 6.065 128.876 122.820 -0.015 0.000 2.399 336 A HA 0.658 4.983 4.320 0.010 0.000 0.327 336 A C -2.516 175.099 177.584 0.052 0.000 1.367 336 A CA -1.422 50.611 52.037 -0.007 0.000 0.842 336 A CB 0.264 19.244 19.000 -0.033 0.000 1.142 336 A HN 0.343 nan 8.150 nan 0.000 0.495 337 P HA 0.238 nan 4.420 nan 0.000 0.280 337 P C 0.255 177.742 177.300 0.312 0.000 1.244 337 P CA 0.218 63.441 63.100 0.205 0.000 0.784 337 P CB 1.180 32.992 31.700 0.187 0.000 0.913 338 T N 0.437 115.203 114.554 0.353 0.000 2.882 338 T HA 0.409 4.765 4.350 0.010 0.000 0.287 338 T C 0.497 175.374 174.700 0.295 0.000 1.014 338 T CA -0.812 61.481 62.100 0.322 0.000 1.049 338 T CB 0.550 69.666 68.868 0.415 0.000 1.001 338 T HN 0.407 nan 8.240 nan 0.000 0.525 339 M N 3.236 122.903 119.600 0.112 0.000 2.180 339 M HA 0.332 4.818 4.480 0.010 0.000 0.358 339 M C -2.294 173.990 176.300 -0.027 0.000 1.233 339 M CA -2.302 52.883 55.300 -0.191 0.000 1.114 339 M CB 1.235 33.560 32.600 -0.458 0.000 1.594 339 M HN 0.471 nan 8.290 nan 0.000 0.467 340 P HA 0.226 nan 4.420 nan 0.000 0.282 340 P C -0.960 176.392 177.300 0.087 0.000 1.262 340 P CA -0.195 62.947 63.100 0.070 0.000 0.773 340 P CB 0.824 32.628 31.700 0.175 0.000 0.879 341 R N 1.677 122.109 120.500 -0.114 0.000 2.335 341 R HA 0.399 4.744 4.340 0.010 0.000 0.210 341 R C 1.121 176.956 176.300 -0.775 0.000 0.892 341 R CA 0.175 56.143 56.100 -0.220 0.000 1.048 341 R CB 0.755 30.981 30.300 -0.123 0.000 1.067 341 R HN 0.693 nan 8.270 nan 0.000 0.524 342 G N -0.513 107.680 108.800 -1.013 0.000 2.364 342 G HA2 0.431 4.397 3.960 0.010 0.000 0.286 342 G HA3 0.431 4.397 3.960 0.010 0.000 0.286 342 G C -0.923 173.518 174.900 -0.766 0.000 1.241 342 G CA -0.016 44.377 45.100 -1.179 0.000 0.887 342 G HN 0.227 nan 8.290 nan 0.000 0.484 343 A N -1.303 121.148 122.820 -0.615 0.000 6.082 343 A HA -0.070 4.256 4.320 0.010 0.000 0.269 343 A C 1.060 178.301 177.584 -0.572 0.000 2.078 343 A CA 2.305 53.882 52.037 -0.766 0.000 0.711 343 A CB -1.269 17.179 19.000 -0.920 0.000 1.114 343 A HN 1.599 nan 8.150 nan 0.000 0.371 344 M N -1.349 117.765 119.600 -0.810 0.000 2.416 344 M HA 0.324 4.809 4.480 0.010 0.000 0.337 344 M C -0.955 174.741 176.300 -1.006 0.000 1.074 344 M CA 0.356 55.167 55.300 -0.814 0.000 0.968 344 M CB 0.549 32.628 32.600 -0.867 0.000 1.472 344 M HN 0.510 nan 8.290 nan 0.000 0.539 345 Y N 0.202 120.392 120.300 -0.182 0.000 2.598 345 Y HA 0.745 5.299 4.550 0.008 0.000 0.340 345 Y C -0.735 175.100 175.900 -0.108 0.000 1.038 345 Y CA -1.395 56.617 58.100 -0.146 0.000 1.100 345 Y CB 1.561 39.880 38.460 -0.235 0.000 1.281 345 Y HN -0.035 nan 8.280 nan 0.000 0.488 346 L N 2.607 123.879 121.223 0.081 0.000 2.409 346 L HA 0.669 5.014 4.340 0.010 0.000 0.272 346 L C -1.536 175.381 176.870 0.078 0.000 0.980 346 L CA -0.828 54.059 54.840 0.078 0.000 0.826 346 L CB 1.559 43.673 42.059 0.093 0.000 1.268 346 L HN 0.759 nan 8.230 nan 0.000 0.407 347 M N 4.199 123.857 119.600 0.097 0.000 2.205 347 M HA 0.508 4.993 4.480 0.010 0.000 0.344 347 M C -0.737 175.767 176.300 0.340 0.000 1.085 347 M CA 0.312 55.696 55.300 0.141 0.000 1.001 347 M CB 1.574 34.161 32.600 -0.022 0.000 1.626 347 M HN 0.538 nan 8.290 nan 0.000 0.442 348 S N 3.536 119.430 115.700 0.324 0.000 2.513 348 S HA 0.743 5.219 4.470 0.010 0.000 0.299 348 S C -0.812 173.917 174.600 0.216 0.000 1.087 348 S CA -0.884 57.478 58.200 0.269 0.000 1.012 348 S CB 1.044 64.327 63.200 0.138 0.000 1.044 348 S HN 0.795 nan 8.310 nan 0.000 0.485 349 R N 3.342 123.858 120.500 0.026 0.000 2.539 349 R HA 0.525 4.871 4.340 0.010 0.000 0.275 349 R C -0.926 175.189 176.300 -0.308 0.000 1.077 349 R CA 0.030 55.841 56.100 -0.482 0.000 1.097 349 R CB 0.286 30.315 30.300 -0.452 0.000 1.018 349 R HN 0.683 nan 8.270 nan 0.000 0.483 350 I N 3.301 123.648 120.570 -0.372 0.000 2.382 350 I HA 0.174 4.349 4.170 0.010 0.000 0.285 350 I C -0.660 175.373 176.117 -0.139 0.000 1.007 350 I CA -0.755 60.421 61.300 -0.207 0.000 1.142 350 I CB 1.685 39.544 38.000 -0.234 0.000 1.289 350 I HN 0.618 nan 8.210 nan 0.000 0.453 351 D N 7.118 127.449 120.400 -0.114 0.000 2.470 351 D HA 0.169 4.815 4.640 0.010 0.000 0.226 351 D C 1.017 177.234 176.300 -0.139 0.000 1.196 351 D CA -0.083 53.838 54.000 -0.132 0.000 0.979 351 D CB 0.694 41.404 40.800 -0.150 0.000 1.059 351 D HN 0.453 nan 8.370 nan 0.000 0.515 352 L N 2.343 123.564 121.223 -0.003 0.000 2.349 352 L HA -0.118 4.227 4.340 0.010 0.000 0.220 352 L C 2.078 178.964 176.870 0.027 0.000 1.130 352 L CA 0.755 55.670 54.840 0.125 0.000 0.791 352 L CB -0.187 41.960 42.059 0.147 0.000 0.918 352 L HN 0.324 nan 8.230 nan 0.000 0.444 353 E N 0.357 120.524 120.200 -0.055 0.000 2.268 353 E HA -0.140 4.216 4.350 0.010 0.000 0.195 353 E C 1.785 178.313 176.600 -0.120 0.000 0.995 353 E CA 0.750 57.116 56.400 -0.058 0.000 0.836 353 E CB -0.058 29.609 29.700 -0.055 0.000 0.763 353 E HN 0.444 nan 8.360 nan 0.000 0.491 354 K N 0.337 120.568 120.400 -0.283 0.000 2.525 354 K HA 0.007 4.333 4.320 0.010 0.000 0.192 354 K C 0.148 176.516 176.600 -0.388 0.000 1.029 354 K CA 0.293 56.355 56.287 -0.376 0.000 1.029 354 K CB 0.024 32.211 32.500 -0.522 0.000 0.814 354 K HN 0.140 nan 8.250 nan 0.000 0.503 355 Y N 0.403 120.735 120.300 0.052 0.000 2.549 355 Y HA 0.262 4.817 4.550 0.010 0.000 0.339 355 Y C 1.523 177.450 175.900 0.046 0.000 1.053 355 Y CA -1.280 56.853 58.100 0.056 0.000 1.105 355 Y CB 0.998 39.505 38.460 0.077 0.000 1.258 355 Y HN -0.151 nan 8.280 nan 0.000 0.478 356 R N -0.908 119.719 120.500 0.211 0.000 2.146 356 R HA 0.095 4.441 4.340 0.010 0.000 0.206 356 R C -0.264 176.109 176.300 0.122 0.000 1.049 356 R CA 1.263 57.437 56.100 0.124 0.000 1.029 356 R CB -0.104 30.242 30.300 0.076 0.000 0.949 356 R HN 0.586 nan 8.270 nan 0.000 0.471 357 D N 0.972 121.460 120.400 0.146 0.000 2.366 357 D HA 0.129 4.775 4.640 0.010 0.000 0.205 357 D C 0.321 176.682 176.300 0.101 0.000 1.022 357 D CA 0.076 54.146 54.000 0.117 0.000 0.868 357 D CB 0.250 41.133 40.800 0.139 0.000 0.953 357 D HN 0.167 nan 8.370 nan 0.000 0.514 358 I N 1.416 122.063 120.570 0.128 0.000 2.312 358 I HA 0.178 4.354 4.170 0.010 0.000 0.291 358 I C 1.152 177.387 176.117 0.197 0.000 1.031 358 I CA -0.376 61.006 61.300 0.136 0.000 1.293 358 I CB 1.409 39.450 38.000 0.068 0.000 1.403 358 I HN -0.174 nan 8.210 nan 0.000 0.484 359 K N 3.309 123.798 120.400 0.149 0.000 2.262 359 K HA 0.143 4.469 4.320 0.010 0.000 0.200 359 K C 0.807 177.488 176.600 0.134 0.000 1.058 359 K CA 0.671 57.037 56.287 0.130 0.000 0.974 359 K CB 0.347 32.904 32.500 0.095 0.000 0.910 359 K HN 0.720 nan 8.250 nan 0.000 0.484 360 T N -0.414 114.225 114.554 0.141 0.000 2.905 360 T HA 0.153 4.509 4.350 0.010 0.000 0.283 360 T C 0.498 175.308 174.700 0.183 0.000 1.031 360 T CA -0.562 61.621 62.100 0.138 0.000 1.002 360 T CB 1.517 70.452 68.868 0.111 0.000 1.200 360 T HN 0.079 nan 8.240 nan 0.000 0.560 361 D N -0.248 120.248 120.400 0.159 0.000 2.277 361 D HA -0.034 4.612 4.640 0.010 0.000 0.208 361 D C 1.722 178.169 176.300 0.246 0.000 0.962 361 D CA 0.202 54.311 54.000 0.183 0.000 0.865 361 D CB -0.399 40.473 40.800 0.120 0.000 0.939 361 D HN 0.266 nan 8.370 nan 0.000 0.510 362 V N 0.640 120.672 119.914 0.196 0.000 2.453 362 V HA -0.162 3.964 4.120 0.010 0.000 0.247 362 V C 2.428 178.700 176.094 0.297 0.000 1.048 362 V CA 1.516 63.953 62.300 0.227 0.000 1.049 362 V CB -0.478 31.425 31.823 0.135 0.000 0.672 362 V HN 0.218 nan 8.190 nan 0.000 0.457 363 E N -0.478 119.852 120.200 0.217 0.000 2.072 363 E HA -0.218 4.138 4.350 0.010 0.000 0.191 363 E C 2.062 178.750 176.600 0.147 0.000 0.985 363 E CA 1.407 57.902 56.400 0.158 0.000 0.801 363 E CB -0.173 29.603 29.700 0.126 0.000 0.750 363 E HN 0.591 nan 8.360 nan 0.000 0.452 364 F N 0.983 120.977 119.950 0.074 0.000 2.095 364 F HA -0.265 4.268 4.527 0.009 0.000 0.298 364 F C 2.089 177.887 175.800 -0.003 0.000 1.104 364 F CA 1.611 59.632 58.000 0.034 0.000 1.232 364 F CB -0.443 38.595 39.000 0.063 0.000 0.987 364 F HN 0.029 nan 8.300 nan 0.000 0.475 365 F N 1.340 121.422 119.950 0.220 0.000 2.046 365 F HA -0.217 4.316 4.527 0.010 0.000 0.297 365 F C 2.247 178.021 175.800 -0.043 0.000 1.123 365 F CA 2.382 60.440 58.000 0.097 0.000 1.199 365 F CB -0.942 38.121 39.000 0.106 0.000 0.972 365 F HN 0.080 nan 8.300 nan 0.000 0.474 366 E N 0.301 120.330 120.200 -0.285 0.000 2.051 366 E HA -0.218 4.138 4.350 0.010 0.000 0.192 366 E C 2.197 178.604 176.600 -0.323 0.000 0.991 366 E CA 1.636 57.791 56.400 -0.409 0.000 0.799 366 E CB -0.221 29.430 29.700 -0.081 0.000 0.748 366 E HN 0.464 nan 8.360 nan 0.000 0.449 367 K N 0.419 120.685 120.400 -0.223 0.000 2.097 367 K HA -0.124 4.202 4.320 0.010 0.000 0.205 367 K C 2.204 178.601 176.600 -0.340 0.000 1.050 367 K CA 0.615 56.806 56.287 -0.160 0.000 0.938 367 K CB -0.097 32.375 32.500 -0.047 0.000 0.718 367 K HN 0.029 nan 8.250 nan 0.000 0.442 368 L N 1.143 121.868 121.223 -0.829 0.000 2.056 368 L HA -0.119 4.227 4.340 0.010 0.000 0.207 368 L C 1.970 178.477 176.870 -0.605 0.000 1.078 368 L CA 1.348 55.423 54.840 -1.275 0.000 0.749 368 L CB -0.490 40.719 42.059 -1.417 0.000 0.901 368 L HN 0.068 nan 8.230 nan 0.000 0.433 369 L N -0.028 120.901 121.223 -0.490 0.000 1.994 369 L HA -0.203 4.143 4.340 0.010 0.000 0.208 369 L C 2.524 179.244 176.870 -0.251 0.000 1.071 369 L CA 2.203 56.823 54.840 -0.367 0.000 0.745 369 L CB -0.978 40.781 42.059 -0.500 0.000 0.892 369 L HN 0.556 nan 8.230 nan 0.000 0.431 370 E N -0.684 119.378 120.200 -0.231 0.000 2.058 370 E HA -0.259 4.096 4.350 0.010 0.000 0.194 370 E C 1.914 178.468 176.600 -0.077 0.000 0.997 370 E CA 1.883 58.206 56.400 -0.128 0.000 0.801 370 E CB -0.024 29.620 29.700 -0.093 0.000 0.746 370 E HN 0.704 nan 8.360 nan 0.000 0.450 371 E N -0.339 119.826 120.200 -0.058 0.000 2.030 371 E HA -0.082 4.274 4.350 0.010 0.000 0.189 371 E C 1.847 178.438 176.600 -0.014 0.000 0.974 371 E CA 0.664 57.075 56.400 0.019 0.000 0.807 371 E CB 0.121 29.930 29.700 0.182 0.000 0.771 371 E HN 0.131 nan 8.360 nan 0.000 0.451 372 E N 0.475 120.629 120.200 -0.077 0.000 2.474 372 E HA 0.018 4.374 4.350 0.010 0.000 0.195 372 E C -0.104 176.447 176.600 -0.082 0.000 1.039 372 E CA -0.078 56.284 56.400 -0.064 0.000 0.881 372 E CB 0.186 29.842 29.700 -0.073 0.000 0.970 372 E HN 0.102 nan 8.360 nan 0.000 0.486 373 N N 0.358 118.993 118.700 -0.108 0.000 2.754 373 N HA -0.155 4.591 4.740 0.010 0.000 0.248 373 N C -1.409 174.048 175.510 -0.088 0.000 1.093 373 N CA 0.358 53.352 53.050 -0.094 0.000 0.699 373 N CB -1.272 37.179 38.487 -0.061 0.000 1.016 373 N HN -0.077 nan 8.380 nan 0.000 0.552 374 V N 1.247 121.091 119.914 -0.118 0.000 2.378 374 V HA 0.302 4.428 4.120 0.010 0.000 0.288 374 V C 0.387 176.434 176.094 -0.078 0.000 1.016 374 V CA -0.573 61.679 62.300 -0.079 0.000 0.840 374 V CB 1.757 33.542 31.823 -0.064 0.000 0.994 374 V HN 0.193 nan 8.190 nan 0.000 0.431 375 Q N 3.823 123.616 119.800 -0.011 0.000 2.368 375 Q HA 0.578 4.924 4.340 0.010 0.000 0.256 375 Q C -0.482 175.618 176.000 0.166 0.000 0.980 375 Q CA -0.327 55.511 55.803 0.059 0.000 0.887 375 Q CB 1.739 30.525 28.738 0.080 0.000 1.221 375 Q HN 0.808 nan 8.270 nan 0.000 0.458 376 V N 1.397 121.465 119.914 0.255 0.000 3.267 376 V HA 0.649 4.775 4.120 0.010 0.000 0.317 376 V C -0.651 175.650 176.094 0.345 0.000 1.131 376 V CA -0.998 61.470 62.300 0.280 0.000 1.031 376 V CB 1.472 33.454 31.823 0.266 0.000 1.159 376 V HN 0.673 nan 8.190 nan 0.000 0.454 377 L N 2.308 123.672 121.223 0.234 0.000 2.322 377 L HA 0.557 4.903 4.340 0.010 0.000 0.281 377 L C -2.408 174.535 176.870 0.122 0.000 1.014 377 L CA -1.917 52.999 54.840 0.127 0.000 0.815 377 L CB 2.503 44.685 42.059 0.206 0.000 1.247 377 L HN 0.555 nan 8.230 nan 0.000 0.421 378 P HA 0.037 nan 4.420 nan 0.000 0.271 378 P C 0.693 178.065 177.300 0.120 0.000 1.226 378 P CA -0.126 62.993 63.100 0.032 0.000 0.765 378 P CB 1.232 32.859 31.700 -0.121 0.000 0.835 379 G N 3.289 112.202 108.800 0.187 0.000 2.479 379 G HA2 -0.235 3.731 3.960 0.010 0.000 0.220 379 G HA3 -0.235 3.731 3.960 0.010 0.000 0.220 379 G C 1.243 176.269 174.900 0.209 0.000 1.115 379 G CA 0.747 46.006 45.100 0.265 0.000 0.757 379 G HN 0.426 nan 8.290 nan 0.000 0.560 380 T N 1.118 115.723 114.554 0.085 0.000 2.929 380 T HA -0.022 4.334 4.350 0.010 0.000 0.271 380 T C 2.282 176.885 174.700 -0.160 0.000 1.085 380 T CA 0.526 62.612 62.100 -0.023 0.000 1.125 380 T CB -0.089 68.758 68.868 -0.034 0.000 0.874 380 T HN 0.329 nan 8.240 nan 0.000 0.494 381 I N 0.158 120.616 120.570 -0.186 0.000 2.286 381 I HA -0.125 4.050 4.170 0.010 0.000 0.248 381 I C 1.075 176.863 176.117 -0.549 0.000 1.115 381 I CA 1.427 62.464 61.300 -0.438 0.000 1.392 381 I CB -0.208 37.415 38.000 -0.627 0.000 1.065 381 I HN 0.241 nan 8.210 nan 0.000 0.418 382 F N -0.596 119.276 119.950 -0.129 0.000 2.641 382 F HA 0.243 4.775 4.527 0.008 0.000 0.302 382 F C 0.571 176.384 175.800 0.022 0.000 1.098 382 F CA -0.167 57.797 58.000 -0.060 0.000 1.318 382 F CB -0.549 38.397 39.000 -0.091 0.000 1.035 382 F HN 0.072 nan 8.300 nan 0.000 0.551 383 H N -0.045 119.028 119.070 0.005 0.000 2.880 383 H HA -0.112 4.450 4.556 0.009 0.000 0.304 383 H C 0.127 175.452 175.328 -0.006 0.000 1.259 383 H CA 0.536 56.534 56.048 -0.083 0.000 1.153 383 H CB -1.242 28.359 29.762 -0.269 0.000 1.395 383 H HN 0.345 nan 8.280 nan 0.000 0.420 384 A N 0.754 123.650 122.820 0.128 0.000 3.300 384 A HA 0.461 4.787 4.320 0.010 0.000 0.300 384 A C -2.638 175.114 177.584 0.280 0.000 1.099 384 A CA -1.120 51.015 52.037 0.164 0.000 0.846 384 A CB 0.931 19.948 19.000 0.029 0.000 1.255 384 A HN -0.052 nan 8.150 nan 0.000 0.519 385 P HA 0.357 nan 4.420 nan 0.000 0.269 385 P C 1.129 178.590 177.300 0.269 0.000 1.209 385 P CA 1.883 65.101 63.100 0.198 0.000 0.776 385 P CB 0.844 32.619 31.700 0.125 0.000 0.876 386 G N -0.069 108.829 108.800 0.163 0.000 2.141 386 G HA2 -0.219 3.747 3.960 0.010 0.000 0.242 386 G HA3 -0.219 3.747 3.960 0.010 0.000 0.242 386 G C -0.286 174.510 174.900 -0.173 0.000 0.982 386 G CA -0.433 44.671 45.100 0.007 0.000 0.662 386 G HN 0.402 nan 8.290 nan 0.000 0.527 387 F N -0.889 119.093 119.950 0.054 0.000 2.640 387 F HA 0.836 5.369 4.527 0.010 0.000 0.324 387 F C 0.327 176.134 175.800 0.013 0.000 1.077 387 F CA -0.199 57.832 58.000 0.052 0.000 0.965 387 F CB 2.428 41.500 39.000 0.121 0.000 1.351 387 F HN 0.076 nan 8.300 nan 0.000 0.487 388 T N 1.164 115.845 114.554 0.210 0.000 2.952 388 T HA 0.399 4.755 4.350 0.010 0.000 0.305 388 T C -1.452 173.312 174.700 0.108 0.000 1.064 388 T CA -0.677 61.496 62.100 0.121 0.000 1.008 388 T CB 1.201 70.085 68.868 0.026 0.000 1.078 388 T HN 0.700 nan 8.240 nan 0.000 0.459 389 R N 3.977 124.518 120.500 0.068 0.000 2.312 389 R HA 0.689 5.035 4.340 0.010 0.000 0.311 389 R C -1.405 174.956 176.300 0.101 0.000 1.004 389 R CA -0.589 55.503 56.100 -0.012 0.000 0.902 389 R CB 0.567 30.716 30.300 -0.252 0.000 1.073 389 R HN 0.473 nan 8.270 nan 0.000 0.457 390 L N 2.739 124.036 121.223 0.122 0.000 2.365 390 L HA 0.363 4.708 4.340 0.010 0.000 0.273 390 L C 0.318 177.299 176.870 0.185 0.000 1.000 390 L CA -0.509 54.433 54.840 0.170 0.000 0.819 390 L CB 2.088 44.247 42.059 0.166 0.000 1.284 390 L HN 0.743 nan 8.230 nan 0.000 0.418 391 T N -2.563 112.117 114.554 0.210 0.000 2.868 391 T HA 0.383 4.738 4.350 0.010 0.000 0.292 391 T C 0.758 175.523 174.700 0.108 0.000 1.028 391 T CA 0.168 62.346 62.100 0.130 0.000 1.059 391 T CB 1.049 69.993 68.868 0.127 0.000 0.991 391 T HN 0.771 nan 8.240 nan 0.000 0.531 392 T N -3.165 111.373 114.554 -0.028 0.000 3.091 392 T HA 0.156 4.512 4.350 0.010 0.000 0.277 392 T C 1.413 176.133 174.700 0.034 0.000 0.996 392 T CA 0.163 62.227 62.100 -0.060 0.000 0.897 392 T CB -0.496 68.297 68.868 -0.124 0.000 1.109 392 T HN 0.774 nan 8.240 nan 0.000 0.534 393 T N -0.189 114.399 114.554 0.057 0.000 3.129 393 T HA 0.286 4.642 4.350 0.010 0.000 0.251 393 T C 0.898 175.654 174.700 0.094 0.000 1.117 393 T CA -0.463 61.663 62.100 0.043 0.000 1.034 393 T CB -0.070 68.787 68.868 -0.018 0.000 0.968 393 T HN 0.340 nan 8.240 nan 0.000 0.526 394 R N 1.933 122.548 120.500 0.191 0.000 2.577 394 R HA 0.388 4.734 4.340 0.010 0.000 0.269 394 R C -2.674 173.671 176.300 0.073 0.000 1.084 394 R CA -2.186 53.936 56.100 0.036 0.000 1.163 394 R CB -0.281 29.908 30.300 -0.185 0.000 1.100 394 R HN 0.141 nan 8.270 nan 0.000 0.547 395 P HA -0.091 nan 4.420 nan 0.000 0.269 395 P C 0.798 178.064 177.300 -0.055 0.000 1.211 395 P CA 0.056 63.126 63.100 -0.051 0.000 0.781 395 P CB 0.439 32.085 31.700 -0.090 0.000 0.877 396 V N 1.361 121.242 119.914 -0.056 0.000 2.594 396 V HA -0.229 3.897 4.120 0.010 0.000 0.253 396 V C 1.892 177.805 176.094 -0.302 0.000 1.069 396 V CA 1.943 64.146 62.300 -0.160 0.000 1.082 396 V CB -1.211 30.477 31.823 -0.225 0.000 0.680 396 V HN 0.557 nan 8.190 nan 0.000 0.469 397 E N -0.059 120.006 120.200 -0.225 0.000 2.153 397 E HA -0.144 4.212 4.350 0.010 0.000 0.194 397 E C 2.093 178.557 176.600 -0.227 0.000 0.988 397 E CA 1.002 57.279 56.400 -0.205 0.000 0.811 397 E CB -0.396 29.221 29.700 -0.139 0.000 0.746 397 E HN 0.448 nan 8.360 nan 0.000 0.466 398 V N 0.093 119.818 119.914 -0.314 0.000 2.453 398 V HA -0.226 3.900 4.120 0.010 0.000 0.247 398 V C 1.490 177.331 176.094 -0.421 0.000 1.048 398 V CA 1.511 63.571 62.300 -0.401 0.000 1.049 398 V CB -0.498 31.000 31.823 -0.542 0.000 0.672 398 V HN 0.291 nan 8.190 nan 0.000 0.457 399 Y N 0.283 120.492 120.300 -0.151 0.000 2.314 399 Y HA -0.081 4.475 4.550 0.009 0.000 0.293 399 Y C 2.595 178.444 175.900 -0.086 0.000 1.129 399 Y CA 1.354 59.395 58.100 -0.098 0.000 1.201 399 Y CB -0.536 37.877 38.460 -0.079 0.000 0.999 399 Y HN 0.111 nan 8.280 nan 0.000 0.541 400 R N 0.666 121.072 120.500 -0.156 0.000 2.073 400 R HA -0.213 4.133 4.340 0.010 0.000 0.234 400 R C 2.128 178.445 176.300 0.029 0.000 1.134 400 R CA 1.896 57.968 56.100 -0.046 0.000 0.952 400 R CB -0.145 30.072 30.300 -0.138 0.000 0.850 400 R HN 0.222 nan 8.270 nan 0.000 0.433 401 E N 0.102 120.288 120.200 -0.024 0.000 2.107 401 E HA -0.052 4.304 4.350 0.010 0.000 0.191 401 E C 1.644 178.256 176.600 0.020 0.000 0.982 401 E CA 1.471 57.867 56.400 -0.006 0.000 0.809 401 E CB -0.132 29.543 29.700 -0.040 0.000 0.756 401 E HN 0.445 nan 8.360 nan 0.000 0.459 402 A N 0.030 122.863 122.820 0.021 0.000 1.898 402 A HA -0.099 4.227 4.320 0.010 0.000 0.216 402 A C 2.463 180.116 177.584 0.115 0.000 1.181 402 A CA 1.506 53.576 52.037 0.056 0.000 0.620 402 A CB -0.727 18.310 19.000 0.063 0.000 0.819 402 A HN 0.191 nan 8.150 nan 0.000 0.442 403 V N -0.018 119.996 119.914 0.165 0.000 2.343 403 V HA -0.272 3.854 4.120 0.010 0.000 0.247 403 V C 2.410 178.594 176.094 0.151 0.000 1.051 403 V CA 2.299 64.711 62.300 0.187 0.000 1.036 403 V CB -0.816 31.149 31.823 0.237 0.000 0.654 403 V HN 0.640 nan 8.190 nan 0.000 0.451 404 E N -0.220 120.055 120.200 0.125 0.000 2.085 404 E HA -0.242 4.113 4.350 0.010 0.000 0.194 404 E C 2.489 179.148 176.600 0.097 0.000 0.994 404 E CA 1.391 57.853 56.400 0.103 0.000 0.801 404 E CB -0.118 29.629 29.700 0.078 0.000 0.743 404 E HN 0.538 nan 8.360 nan 0.000 0.453 405 R N -0.044 120.506 120.500 0.084 0.000 2.115 405 R HA -0.032 4.314 4.340 0.010 0.000 0.226 405 R C 2.328 178.700 176.300 0.120 0.000 1.100 405 R CA 0.906 57.054 56.100 0.079 0.000 0.980 405 R CB -0.134 30.188 30.300 0.037 0.000 0.875 405 R HN 0.227 nan 8.270 nan 0.000 0.445 406 I N 0.725 121.373 120.570 0.130 0.000 2.353 406 I HA -0.208 3.968 4.170 0.010 0.000 0.248 406 I C 2.487 178.755 176.117 0.253 0.000 1.119 406 I CA 1.044 62.455 61.300 0.185 0.000 1.417 406 I CB -0.153 37.961 38.000 0.189 0.000 1.078 406 I HN 0.081 nan 8.210 nan 0.000 0.421 407 K N 1.485 122.002 120.400 0.195 0.000 2.097 407 K HA -0.146 4.180 4.320 0.010 0.000 0.205 407 K C 2.220 178.914 176.600 0.157 0.000 1.050 407 K CA 1.367 57.758 56.287 0.173 0.000 0.938 407 K CB -0.074 32.508 32.500 0.137 0.000 0.718 407 K HN 0.273 nan 8.250 nan 0.000 0.442 408 A N 0.762 123.669 122.820 0.146 0.000 1.858 408 A HA -0.174 4.152 4.320 0.010 0.000 0.216 408 A C 2.023 179.695 177.584 0.147 0.000 1.190 408 A CA 1.483 53.592 52.037 0.120 0.000 0.617 408 A CB -0.948 18.114 19.000 0.103 0.000 0.827 408 A HN 0.508 nan 8.150 nan 0.000 0.443 409 F N 0.667 120.644 119.950 0.045 0.000 2.091 409 F HA -0.290 4.243 4.527 0.010 0.000 0.299 409 F C 2.450 178.307 175.800 0.094 0.000 1.103 409 F CA 1.943 59.970 58.000 0.046 0.000 1.228 409 F CB -0.653 38.306 39.000 -0.069 0.000 0.984 409 F HN 0.308 nan 8.300 nan 0.000 0.477 410 C N -0.180 119.221 119.300 0.169 0.000 2.440 410 C HA -0.155 4.311 4.460 0.010 0.000 0.278 410 C C 2.707 177.785 174.990 0.147 0.000 1.295 410 C CA 1.240 60.361 59.018 0.172 0.000 1.738 410 C CB -1.302 26.664 27.740 0.376 0.000 1.987 410 C HN 0.610 nan 8.230 nan 0.000 0.492 411 Q N 0.272 120.133 119.800 0.102 0.000 2.167 411 Q HA -0.118 4.227 4.340 0.010 0.000 0.202 411 Q C 2.399 178.402 176.000 0.004 0.000 0.970 411 Q CA 1.192 57.032 55.803 0.063 0.000 0.855 411 Q CB -0.083 28.685 28.738 0.051 0.000 0.911 411 Q HN 0.572 nan 8.270 nan 0.000 0.438 412 R N -1.227 119.240 120.500 -0.056 0.000 2.115 412 R HA -0.057 4.289 4.340 0.010 0.000 0.226 412 R C 1.356 177.486 176.300 -0.283 0.000 1.100 412 R CA 1.106 57.104 56.100 -0.170 0.000 0.980 412 R CB 0.201 30.373 30.300 -0.212 0.000 0.875 412 R HN 0.413 nan 8.270 nan 0.000 0.445 413 H N -1.099 117.821 119.070 -0.251 0.000 2.586 413 H HA 0.259 4.821 4.556 0.010 0.000 0.273 413 H C 0.109 175.459 175.328 0.038 0.000 0.997 413 H CA 0.138 56.063 56.048 -0.205 0.000 1.177 413 H CB 0.559 30.027 29.762 -0.489 0.000 1.471 413 H HN 0.139 nan 8.280 nan 0.000 0.538 414 A N 1.683 124.615 122.820 0.186 0.000 2.531 414 A HA 0.392 4.718 4.320 0.010 0.000 0.236 414 A C 0.474 178.107 177.584 0.081 0.000 1.062 414 A CA 0.206 52.349 52.037 0.178 0.000 0.760 414 A CB 0.018 19.081 19.000 0.105 0.000 0.995 414 A HN 0.373 nan 8.150 nan 0.000 0.501 415 A N 2.858 125.708 122.820 0.050 0.000 2.289 415 A HA 0.567 4.893 4.320 0.010 0.000 0.298 415 A C 0.334 177.917 177.584 -0.002 0.000 1.208 415 A CA -0.459 51.590 52.037 0.020 0.000 0.845 415 A CB 0.215 19.224 19.000 0.016 0.000 1.125 415 A HN 0.918 nan 8.150 nan 0.000 0.517 416 V N 0.000 119.913 119.914 -0.002 0.000 2.409 416 V HA 0.000 4.126 4.120 0.010 0.000 0.244 416 V CA 0.000 62.295 62.300 -0.007 0.000 1.235 416 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 416 V HN 0.000 nan 8.190 nan 0.000 0.556