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 3dtf_1_A DATA FIRST_RESID 6 DATA SEQUENCE LEFTVSANTN PATDAVRESI LANPGFGKYY TDHMVSIDYT VDEGWHNAQV DATA SEQUENCE IPYGPIQLDP SAIVLHYGQE IFEGLKAYRW ADGSIVSFRP EANAARLQSS DATA SEQUENCE ARRLAIPELP EEVFIESLRQ LIAVDEKWVP PAGGEESLYL RPFVIATEPG DATA SEQUENCE LGVRPSNEYR YLLIASPAGA YFKGGIKPVS VWLSHEYVRA SPGGTGAAKF DATA SEQUENCE GGNYAASLLA QAQAAEMGCD QVVWLDAIER RYVEEMGGMN LFFVFGSGGS DATA SEQUENCE ARLVTPELSG SLLPGITRDS LLQLATDAGF AVEERKIDVD EWQKKAGAGE DATA SEQUENCE ITEVFACGTA AVITPVSHVK HHDGEFTIAD GQPGEITMAL RDTLTGIQRG DATA SEQUENCE TFADTHGWMA RLN 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.890 176.870 0.033 0.000 1.165 6 L CA 0.000 54.846 54.840 0.010 0.000 0.813 6 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 7 E N 3.002 123.204 120.200 0.004 0.000 2.191 7 E HA 0.487 4.821 4.350 -0.027 0.000 0.274 7 E C -1.442 175.167 176.600 0.016 0.000 0.948 7 E CA -0.388 56.073 56.400 0.102 0.000 0.802 7 E CB 1.777 31.532 29.700 0.091 0.000 1.137 7 E HN 0.330 nan 8.360 nan 0.000 0.397 8 F N 0.857 120.814 119.950 0.013 0.000 2.404 8 F HA 0.254 4.763 4.527 -0.029 0.000 0.339 8 F C 1.118 176.924 175.800 0.011 0.000 1.105 8 F CA -0.627 57.380 58.000 0.012 0.000 1.087 8 F CB 1.164 40.165 39.000 0.002 0.000 1.143 8 F HN 0.112 nan 8.300 nan 0.000 0.491 9 T N -0.243 114.404 114.554 0.156 0.000 2.929 9 T HA 0.770 5.104 4.350 -0.027 0.000 0.284 9 T C -0.695 174.070 174.700 0.108 0.000 1.014 9 T CA -0.820 61.341 62.100 0.102 0.000 1.051 9 T CB 1.617 70.520 68.868 0.059 0.000 1.028 9 T HN 0.303 nan 8.240 nan 0.000 0.485 10 V N 2.165 122.125 119.914 0.077 0.000 2.448 10 V HA 0.519 4.622 4.120 -0.027 0.000 0.295 10 V C -0.122 176.011 176.094 0.065 0.000 1.025 10 V CA -0.778 61.561 62.300 0.065 0.000 0.859 10 V CB 1.797 33.637 31.823 0.029 0.000 0.988 10 V HN 1.075 nan 8.190 nan 0.000 0.431 11 S N 4.007 119.760 115.700 0.088 0.000 2.532 11 S HA 0.639 5.092 4.470 -0.027 0.000 0.318 11 S C 0.372 175.066 174.600 0.156 0.000 1.083 11 S CA -0.394 57.863 58.200 0.094 0.000 1.131 11 S CB 1.223 64.469 63.200 0.077 0.000 0.973 11 S HN 1.008 nan 8.310 nan 0.000 0.468 12 A N 3.366 126.277 122.820 0.151 0.000 2.483 12 A HA 0.263 4.566 4.320 -0.027 0.000 0.238 12 A C 0.567 178.290 177.584 0.231 0.000 1.070 12 A CA -0.338 51.854 52.037 0.258 0.000 0.770 12 A CB 0.080 19.180 19.000 0.166 0.000 1.008 12 A HN 0.685 nan 8.150 nan 0.000 0.497 13 N N 1.381 120.249 118.700 0.280 0.000 2.411 13 N HA 0.080 4.804 4.740 -0.027 0.000 0.259 13 N C 0.670 176.215 175.510 0.059 0.000 1.103 13 N CA 0.283 53.325 53.050 -0.014 0.000 0.954 13 N CB 0.860 39.128 38.487 -0.365 0.000 1.085 13 N HN 0.517 nan 8.380 nan 0.000 0.485 14 T N 2.366 116.946 114.554 0.043 0.000 3.088 14 T HA 0.011 4.344 4.350 -0.027 0.000 0.259 14 T C 0.786 175.509 174.700 0.038 0.000 1.122 14 T CA 0.624 62.752 62.100 0.047 0.000 1.095 14 T CB -0.146 68.745 68.868 0.038 0.000 0.930 14 T HN 0.621 nan 8.240 nan 0.000 0.508 15 N N 1.595 120.313 118.700 0.029 0.000 2.679 15 N HA 0.168 4.892 4.740 -0.027 0.000 0.302 15 N C -2.759 172.775 175.510 0.040 0.000 1.941 15 N CA -1.329 51.740 53.050 0.033 0.000 0.875 15 N CB 1.108 39.611 38.487 0.028 0.000 1.278 15 N HN 0.183 nan 8.380 nan 0.000 0.490 16 P HA 0.154 nan 4.420 nan 0.000 0.274 16 P C -0.429 176.939 177.300 0.113 0.000 1.260 16 P CA -0.260 62.894 63.100 0.091 0.000 0.793 16 P CB 0.829 32.610 31.700 0.135 0.000 1.048 17 A N 0.907 123.839 122.820 0.187 0.000 2.477 17 A HA 0.376 4.680 4.320 -0.027 0.000 0.246 17 A C 0.943 178.569 177.584 0.070 0.000 1.078 17 A CA -0.056 52.074 52.037 0.155 0.000 0.770 17 A CB -0.843 18.326 19.000 0.282 0.000 1.011 17 A HN 0.662 nan 8.150 nan 0.000 0.494 18 T N 0.356 114.923 114.554 0.022 0.000 2.855 18 T HA 0.071 4.405 4.350 -0.027 0.000 0.314 18 T C 0.528 175.184 174.700 -0.074 0.000 1.077 18 T CA 0.266 62.356 62.100 -0.017 0.000 1.095 18 T CB 0.418 69.275 68.868 -0.019 0.000 0.987 18 T HN 0.601 nan 8.240 nan 0.000 0.546 19 D N 1.314 121.662 120.400 -0.087 0.000 2.182 19 D HA -0.112 4.512 4.640 -0.027 0.000 0.201 19 D C 2.289 178.500 176.300 -0.149 0.000 0.986 19 D CA 1.525 55.441 54.000 -0.140 0.000 0.847 19 D CB -0.429 40.308 40.800 -0.104 0.000 0.942 19 D HN 0.762 nan 8.370 nan 0.000 0.467 20 A N 0.934 123.692 122.820 -0.104 0.000 1.873 20 A HA -0.114 4.190 4.320 -0.027 0.000 0.215 20 A C 2.598 180.110 177.584 -0.119 0.000 1.186 20 A CA 0.998 52.977 52.037 -0.097 0.000 0.616 20 A CB -0.773 18.188 19.000 -0.064 0.000 0.823 20 A HN 0.117 nan 8.150 nan 0.000 0.442 21 V N 0.136 119.986 119.914 -0.107 0.000 2.295 21 V HA -0.274 3.830 4.120 -0.027 0.000 0.246 21 V C 2.671 178.648 176.094 -0.195 0.000 1.049 21 V CA 2.374 64.606 62.300 -0.112 0.000 1.024 21 V CB -0.809 30.986 31.823 -0.047 0.000 0.648 21 V HN 0.666 nan 8.190 nan 0.000 0.447 22 R N -0.092 120.239 120.500 -0.283 0.000 2.080 22 R HA -0.196 4.128 4.340 -0.027 0.000 0.236 22 R C 2.376 178.414 176.300 -0.436 0.000 1.137 22 R CA 1.911 57.667 56.100 -0.572 0.000 0.943 22 R CB -0.270 29.492 30.300 -0.896 0.000 0.846 22 R HN 0.490 nan 8.270 nan 0.000 0.431 23 E N 0.220 120.230 120.200 -0.317 0.000 2.085 23 E HA -0.199 4.135 4.350 -0.027 0.000 0.194 23 E C 1.933 178.421 176.600 -0.187 0.000 0.994 23 E CA 1.420 57.684 56.400 -0.226 0.000 0.801 23 E CB -0.446 29.155 29.700 -0.166 0.000 0.743 23 E HN 0.283 nan 8.360 nan 0.000 0.453 24 S N 0.252 115.842 115.700 -0.182 0.000 2.359 24 S HA -0.157 4.296 4.470 -0.027 0.000 0.224 24 S C 2.002 176.473 174.600 -0.215 0.000 1.035 24 S CA 0.898 59.001 58.200 -0.163 0.000 1.018 24 S CB -0.101 63.011 63.200 -0.147 0.000 0.876 24 S HN 0.045 nan 8.310 nan 0.000 0.448 25 I N 2.110 122.494 120.570 -0.311 0.000 2.127 25 I HA -0.147 4.007 4.170 -0.027 0.000 0.241 25 I C 2.180 178.167 176.117 -0.217 0.000 1.075 25 I CA 1.309 62.348 61.300 -0.434 0.000 1.334 25 I CB -0.806 36.931 38.000 -0.438 0.000 1.040 25 I HN 0.328 nan 8.210 nan 0.000 0.405 26 L N -0.110 121.015 121.223 -0.163 0.000 2.187 26 L HA -0.196 4.127 4.340 -0.027 0.000 0.213 26 L C 2.401 179.234 176.870 -0.061 0.000 1.100 26 L CA 1.246 56.034 54.840 -0.087 0.000 0.765 26 L CB -0.851 41.141 42.059 -0.112 0.000 0.904 26 L HN 0.262 nan 8.230 nan 0.000 0.437 27 A N -0.888 121.885 122.820 -0.079 0.000 2.123 27 A HA -0.041 4.263 4.320 -0.027 0.000 0.214 27 A C 0.825 178.392 177.584 -0.028 0.000 1.152 27 A CA 0.756 52.764 52.037 -0.049 0.000 0.728 27 A CB -0.197 18.769 19.000 -0.057 0.000 0.814 27 A HN 0.447 nan 8.150 nan 0.000 0.464 28 N N -1.177 117.502 118.700 -0.036 0.000 2.732 28 N HA 0.184 4.908 4.740 -0.027 0.000 0.230 28 N C -2.280 173.256 175.510 0.043 0.000 1.487 28 N CA -0.652 52.402 53.050 0.006 0.000 0.765 28 N CB 1.294 39.784 38.487 0.005 0.000 1.384 28 N HN 0.008 nan 8.380 nan 0.000 0.530 29 P HA 0.159 nan 4.420 nan 0.000 0.224 29 P C 0.918 178.344 177.300 0.210 0.000 1.157 29 P CA 1.018 64.211 63.100 0.155 0.000 0.799 29 P CB 0.387 32.142 31.700 0.092 0.000 0.809 30 G N 0.853 109.735 108.800 0.137 0.000 2.552 30 G HA2 -0.263 3.681 3.960 -0.027 0.000 0.265 30 G HA3 -0.263 3.681 3.960 -0.027 0.000 0.265 30 G C -0.986 173.996 174.900 0.137 0.000 1.234 30 G CA 0.023 45.189 45.100 0.111 0.000 0.944 30 G HN 0.441 nan 8.290 nan 0.000 0.568 31 F N 0.872 120.792 119.950 -0.050 0.000 2.561 31 F HA 0.551 5.061 4.527 -0.028 0.000 0.313 31 F C 0.875 176.613 175.800 -0.103 0.000 1.126 31 F CA 0.847 58.810 58.000 -0.062 0.000 0.918 31 F CB 1.602 40.591 39.000 -0.018 0.000 1.199 31 F HN 2.138 nan 8.300 nan 0.000 0.444 32 G N 4.735 112.979 108.800 -0.925 0.000 2.283 32 G HA2 -0.383 3.561 3.960 -0.027 0.000 0.280 32 G HA3 -0.383 3.561 3.960 -0.027 0.000 0.280 32 G C 0.818 175.471 174.900 -0.413 0.000 1.029 32 G CA 1.009 45.755 45.100 -0.591 0.000 0.840 32 G HN 0.837 nan 8.290 nan 0.000 0.505 33 K N -1.490 118.589 120.400 -0.535 0.000 2.262 33 K HA 0.277 4.580 4.320 -0.027 0.000 0.200 33 K C 0.349 176.303 176.600 -1.076 0.000 1.058 33 K CA 0.179 56.056 56.287 -0.684 0.000 0.974 33 K CB 0.347 32.435 32.500 -0.687 0.000 0.910 33 K HN 0.393 nan 8.250 nan 0.000 0.484 34 Y N -0.580 119.283 120.300 -0.729 0.000 2.487 34 Y HA 0.377 4.911 4.550 -0.027 0.000 0.337 34 Y C -0.771 174.422 175.900 -1.180 0.000 1.076 34 Y CA -1.086 56.557 58.100 -0.761 0.000 1.115 34 Y CB 1.235 39.518 38.460 -0.295 0.000 1.235 34 Y HN -0.117 nan 8.280 nan 0.000 0.468 35 Y N -0.811 119.288 120.300 -0.334 0.000 2.536 35 Y HA 0.446 4.979 4.550 -0.028 0.000 0.347 35 Y C 0.495 175.802 175.900 -0.989 0.000 1.000 35 Y CA -1.522 56.178 58.100 -0.667 0.000 1.051 35 Y CB 1.574 39.378 38.460 -1.093 0.000 1.259 35 Y HN 0.664 nan 8.280 nan 0.000 0.468 36 T N -2.734 111.233 114.554 -0.977 0.000 2.667 36 T HA 0.000 4.334 4.350 -0.027 0.000 0.305 36 T C 0.593 174.765 174.700 -0.879 0.000 1.022 36 T CA -0.211 60.891 62.100 -1.663 0.000 0.995 36 T CB 0.539 68.694 68.868 -1.188 0.000 1.026 36 T HN 0.635 nan 8.240 nan 0.000 0.527 37 D N 0.050 120.106 120.400 -0.574 0.000 2.224 37 D HA 0.023 4.647 4.640 -0.027 0.000 0.205 37 D C 0.509 176.619 176.300 -0.317 0.000 0.965 37 D CA 1.332 55.203 54.000 -0.214 0.000 0.852 37 D CB -0.058 40.752 40.800 0.018 0.000 0.947 37 D HN 0.654 nan 8.370 nan 0.000 0.494 38 H N -1.248 117.810 119.070 -0.020 0.000 2.812 38 H HA 0.609 5.149 4.556 -0.027 0.000 0.355 38 H C 0.191 175.553 175.328 0.057 0.000 1.207 38 H CA -0.862 55.210 56.048 0.041 0.000 1.217 38 H CB 1.585 31.364 29.762 0.027 0.000 1.874 38 H HN -0.179 nan 8.280 nan 0.000 0.581 39 M N -0.893 118.808 119.600 0.170 0.000 2.578 39 M HA 0.654 5.117 4.480 -0.027 0.000 0.276 39 M C -1.853 174.473 176.300 0.044 0.000 1.245 39 M CA -1.132 54.214 55.300 0.076 0.000 0.871 39 M CB 2.063 34.668 32.600 0.008 0.000 1.722 39 M HN 0.238 nan 8.290 nan 0.000 0.473 40 V N 1.198 121.112 119.914 -0.000 0.000 2.547 40 V HA 0.750 4.854 4.120 -0.027 0.000 0.299 40 V C -0.417 175.665 176.094 -0.019 0.000 1.040 40 V CA -0.355 61.976 62.300 0.052 0.000 0.913 40 V CB 1.684 33.579 31.823 0.120 0.000 0.992 40 V HN 0.886 nan 8.190 nan 0.000 0.449 41 S N 4.772 120.500 115.700 0.046 0.000 2.571 41 S HA 0.787 5.241 4.470 -0.027 0.000 0.284 41 S C -1.309 173.327 174.600 0.061 0.000 1.128 41 S CA -0.578 57.623 58.200 0.003 0.000 0.970 41 S CB 0.835 64.013 63.200 -0.038 0.000 1.039 41 S HN 0.477 nan 8.310 nan 0.000 0.485 42 I N 3.915 124.567 120.570 0.137 0.000 2.534 42 I HA 0.455 4.609 4.170 -0.027 0.000 0.288 42 I C -0.715 175.555 176.117 0.255 0.000 1.077 42 I CA -0.678 60.712 61.300 0.151 0.000 1.051 42 I CB 1.869 39.975 38.000 0.177 0.000 1.234 42 I HN 0.576 nan 8.210 nan 0.000 0.425 43 D N 4.549 124.971 120.400 0.037 0.000 2.229 43 D HA 0.417 5.041 4.640 -0.027 0.000 0.249 43 D C -1.141 175.133 176.300 -0.044 0.000 1.027 43 D CA 0.022 53.990 54.000 -0.054 0.000 0.923 43 D CB 2.618 43.215 40.800 -0.338 0.000 1.174 43 D HN 0.449 nan 8.370 nan 0.000 0.443 44 Y N 0.301 120.506 120.300 -0.158 0.000 2.421 44 Y HA 0.389 4.925 4.550 -0.024 0.000 0.339 44 Y C -0.881 174.967 175.900 -0.087 0.000 0.996 44 Y CA -0.470 57.428 58.100 -0.338 0.000 1.046 44 Y CB 1.717 39.490 38.460 -1.144 0.000 1.226 44 Y HN 0.384 nan 8.280 nan 0.000 0.445 45 T N 1.293 115.450 114.554 -0.661 0.000 2.896 45 T HA 0.375 4.709 4.350 -0.027 0.000 0.297 45 T C 0.154 174.390 174.700 -0.772 0.000 1.108 45 T CA -0.656 61.204 62.100 -0.401 0.000 1.004 45 T CB 1.196 69.965 68.868 -0.166 0.000 1.159 45 T HN 0.390 nan 8.240 nan 0.000 0.499 46 V N 1.018 120.741 119.914 -0.319 0.000 2.407 46 V HA -0.100 4.004 4.120 -0.027 0.000 0.248 46 V C 2.046 177.997 176.094 -0.238 0.000 1.055 46 V CA 1.992 64.168 62.300 -0.207 0.000 1.049 46 V CB -0.642 31.165 31.823 -0.026 0.000 0.662 46 V HN 0.876 nan 8.190 nan 0.000 0.455 47 D N -0.372 119.890 120.400 -0.229 0.000 2.249 47 D HA -0.048 4.576 4.640 -0.027 0.000 0.205 47 D C 1.951 178.100 176.300 -0.251 0.000 0.962 47 D CA 0.822 54.704 54.000 -0.197 0.000 0.860 47 D CB 0.076 40.783 40.800 -0.155 0.000 0.955 47 D HN 0.582 nan 8.370 nan 0.000 0.505 48 E N -0.139 119.836 120.200 -0.374 0.000 2.526 48 E HA 0.330 4.663 4.350 -0.027 0.000 0.208 48 E C 1.224 177.619 176.600 -0.341 0.000 0.997 48 E CA 0.172 56.322 56.400 -0.418 0.000 0.961 48 E CB 1.227 30.451 29.700 -0.794 0.000 1.030 48 E HN 0.106 nan 8.360 nan 0.000 0.483 49 G N 2.074 110.565 108.800 -0.515 0.000 2.564 49 G HA2 -0.310 3.634 3.960 -0.027 0.000 0.273 49 G HA3 -0.310 3.634 3.960 -0.027 0.000 0.273 49 G C -0.780 173.921 174.900 -0.332 0.000 1.242 49 G CA -0.062 44.684 45.100 -0.590 0.000 0.951 49 G HN 0.299 nan 8.290 nan 0.000 0.564 50 W N 3.010 124.395 121.300 0.143 0.000 2.356 50 W HA 0.610 5.251 4.660 -0.031 0.000 0.311 50 W C 1.070 177.668 176.519 0.131 0.000 1.328 50 W CA 0.586 58.037 57.345 0.177 0.000 1.251 50 W CB 0.429 29.964 29.460 0.124 0.000 1.280 50 W HN 0.865 nan 8.180 nan 0.000 0.524 51 H N 0.660 119.827 119.070 0.162 0.000 2.928 51 H HA 0.266 4.805 4.556 -0.028 0.000 0.285 51 H C -0.131 175.204 175.328 0.012 0.000 1.438 51 H CA -1.321 54.748 56.048 0.035 0.000 1.176 51 H CB 0.326 30.074 29.762 -0.023 0.000 1.864 51 H HN 0.334 nan 8.280 nan 0.000 0.567 52 N N -0.653 118.033 118.700 -0.024 0.000 2.725 52 N HA -0.174 4.550 4.740 -0.027 0.000 0.251 52 N C -0.956 174.468 175.510 -0.144 0.000 1.031 52 N CA 0.783 53.782 53.050 -0.085 0.000 0.720 52 N CB -1.240 37.176 38.487 -0.120 0.000 0.930 52 N HN 0.937 nan 8.380 nan 0.000 0.543 53 A N 1.135 123.816 122.820 -0.232 0.000 2.450 53 A HA 0.481 4.784 4.320 -0.027 0.000 0.255 53 A C 0.532 177.971 177.584 -0.243 0.000 1.096 53 A CA 0.541 52.324 52.037 -0.424 0.000 0.778 53 A CB 0.399 18.738 19.000 -1.102 0.000 1.031 53 A HN 0.609 nan 8.150 nan 0.000 0.494 54 Q N 0.524 120.307 119.800 -0.028 0.000 2.575 54 Q HA 0.623 4.946 4.340 -0.027 0.000 0.290 54 Q C -2.000 174.119 176.000 0.198 0.000 0.963 54 Q CA -0.971 54.903 55.803 0.120 0.000 0.783 54 Q CB 1.580 30.347 28.738 0.048 0.000 1.467 54 Q HN 0.365 nan 8.270 nan 0.000 0.402 55 V N 2.917 122.937 119.914 0.176 0.000 2.357 55 V HA 0.539 4.643 4.120 -0.027 0.000 0.284 55 V C 0.040 176.213 176.094 0.131 0.000 1.018 55 V CA -0.386 61.995 62.300 0.136 0.000 0.841 55 V CB 0.705 32.573 31.823 0.076 0.000 0.991 55 V HN 0.709 nan 8.190 nan 0.000 0.437 56 I N 2.954 123.601 120.570 0.129 0.000 3.108 56 I HA 0.768 4.922 4.170 -0.027 0.000 0.312 56 I C -2.858 173.334 176.117 0.125 0.000 1.095 56 I CA -3.172 58.199 61.300 0.119 0.000 1.000 56 I CB 2.351 40.376 38.000 0.041 0.000 1.229 56 I HN 0.286 nan 8.210 nan 0.000 0.454 57 P HA 0.027 nan 4.420 nan 0.000 0.269 57 P C -1.325 175.947 177.300 -0.047 0.000 1.209 57 P CA 0.280 63.330 63.100 -0.083 0.000 0.776 57 P CB 0.143 31.802 31.700 -0.070 0.000 0.876 58 Y N 2.338 122.543 120.300 -0.158 0.000 2.544 58 Y HA 0.422 4.955 4.550 -0.028 0.000 0.330 58 Y C 0.757 176.602 175.900 -0.091 0.000 1.136 58 Y CA 1.392 59.423 58.100 -0.116 0.000 1.417 58 Y CB -0.161 38.220 38.460 -0.131 0.000 1.229 58 Y HN 0.579 nan 8.280 nan 0.000 0.532 59 G N 5.375 113.899 108.800 -0.460 0.000 2.506 59 G HA2 0.380 4.324 3.960 -0.027 0.000 0.292 59 G HA3 0.380 4.324 3.960 -0.027 0.000 0.292 59 G C -3.152 171.568 174.900 -0.300 0.000 1.425 59 G CA -1.489 43.464 45.100 -0.244 0.000 0.788 59 G HN 0.443 nan 8.290 nan 0.000 0.490 60 P HA 0.358 nan 4.420 nan 0.000 0.266 60 P C -0.597 176.623 177.300 -0.133 0.000 1.186 60 P CA -0.011 63.010 63.100 -0.132 0.000 0.767 60 P CB 0.578 32.236 31.700 -0.070 0.000 0.820 61 I N 1.943 122.443 120.570 -0.118 0.000 2.562 61 I HA 0.238 4.391 4.170 -0.027 0.000 0.301 61 I C 0.247 176.328 176.117 -0.060 0.000 1.003 61 I CA -0.228 61.015 61.300 -0.094 0.000 1.127 61 I CB 1.565 39.510 38.000 -0.093 0.000 1.304 61 I HN 0.266 nan 8.210 nan 0.000 0.446 62 Q N 5.620 125.392 119.800 -0.047 0.000 2.282 62 Q HA 0.746 5.069 4.340 -0.027 0.000 0.260 62 Q C -1.470 174.516 176.000 -0.023 0.000 0.964 62 Q CA -0.663 55.120 55.803 -0.032 0.000 0.880 62 Q CB 2.394 31.115 28.738 -0.027 0.000 1.286 62 Q HN 0.464 nan 8.270 nan 0.000 0.445 63 L N 1.072 122.285 121.223 -0.017 0.000 2.409 63 L HA 0.392 4.715 4.340 -0.027 0.000 0.262 63 L C -0.487 176.381 176.870 -0.003 0.000 0.992 63 L CA -0.956 53.879 54.840 -0.009 0.000 0.817 63 L CB 2.237 44.292 42.059 -0.006 0.000 1.350 63 L HN 0.625 nan 8.230 nan 0.000 0.411 64 D N 2.634 123.036 120.400 0.002 0.000 2.399 64 D HA 0.085 4.709 4.640 -0.027 0.000 0.241 64 D C -1.806 174.509 176.300 0.025 0.000 1.133 64 D CA -1.185 52.820 54.000 0.008 0.000 0.890 64 D CB 2.128 42.930 40.800 0.004 0.000 1.201 64 D HN 0.248 nan 8.370 nan 0.000 0.432 65 P HA -0.114 nan 4.420 nan 0.000 0.219 65 P C 0.880 178.271 177.300 0.152 0.000 1.146 65 P CA 1.059 64.196 63.100 0.061 0.000 0.808 65 P CB 0.134 31.861 31.700 0.045 0.000 0.779 66 S N -2.149 113.603 115.700 0.087 0.000 2.597 66 S HA 0.405 4.859 4.470 -0.027 0.000 0.224 66 S C 0.876 175.512 174.600 0.060 0.000 0.955 66 S CA -0.462 57.755 58.200 0.029 0.000 0.933 66 S CB -0.792 62.359 63.200 -0.082 0.000 0.788 66 S HN 0.094 nan 8.310 nan 0.000 0.488 67 A N 2.302 125.182 122.820 0.100 0.000 2.546 67 A HA 0.339 4.643 4.320 -0.027 0.000 0.243 67 A C 1.541 179.195 177.584 0.117 0.000 1.063 67 A CA -0.413 51.665 52.037 0.068 0.000 0.757 67 A CB -0.280 18.741 19.000 0.035 0.000 0.991 67 A HN 0.372 nan 8.150 nan 0.000 0.503 68 I N 3.296 123.910 120.570 0.074 0.000 2.145 68 I HA -0.227 3.927 4.170 -0.027 0.000 0.244 68 I C 2.516 178.694 176.117 0.101 0.000 1.075 68 I CA 1.955 63.323 61.300 0.112 0.000 1.332 68 I CB -1.275 36.792 38.000 0.113 0.000 1.033 68 I HN 0.577 nan 8.210 nan 0.000 0.410 69 V N 1.276 121.241 119.914 0.084 0.000 2.688 69 V HA -0.201 3.903 4.120 -0.027 0.000 0.256 69 V C 2.200 178.301 176.094 0.012 0.000 1.084 69 V CA 1.438 63.791 62.300 0.089 0.000 1.103 69 V CB -0.220 31.663 31.823 0.101 0.000 0.688 69 V HN 0.357 nan 8.190 nan 0.000 0.480 70 L N -1.074 120.117 121.223 -0.053 0.000 2.558 70 L HA 0.115 4.439 4.340 -0.027 0.000 0.225 70 L C 2.014 178.551 176.870 -0.556 0.000 1.128 70 L CA 0.509 55.203 54.840 -0.243 0.000 0.868 70 L CB -0.431 41.475 42.059 -0.256 0.000 1.006 70 L HN 0.459 nan 8.230 nan 0.000 0.454 71 H N -2.454 116.458 119.070 -0.262 0.000 2.573 71 H HA 0.137 4.677 4.556 -0.028 0.000 0.236 71 H C 0.573 175.585 175.328 -0.525 0.000 0.907 71 H CA 0.399 56.129 56.048 -0.529 0.000 1.058 71 H CB 0.763 29.939 29.762 -0.977 0.000 1.417 71 H HN 0.145 nan 8.280 nan 0.000 0.425 72 Y N 0.894 121.307 120.300 0.189 0.000 2.681 72 Y HA 0.359 4.893 4.550 -0.028 0.000 0.267 72 Y C 1.523 177.530 175.900 0.179 0.000 1.166 72 Y CA -0.268 57.926 58.100 0.157 0.000 1.209 72 Y CB 0.290 38.831 38.460 0.135 0.000 1.161 72 Y HN 0.278 nan 8.280 nan 0.000 0.534 73 G N 1.236 110.177 108.800 0.235 0.000 2.416 73 G HA2 -0.382 3.561 3.960 -0.027 0.000 0.301 73 G HA3 -0.382 3.561 3.960 -0.027 0.000 0.301 73 G C 0.379 175.519 174.900 0.401 0.000 0.985 73 G CA 0.508 45.763 45.100 0.259 0.000 0.934 73 G HN 0.525 nan 8.290 nan 0.000 0.513 74 Q N 0.424 120.429 119.800 0.342 0.000 2.402 74 Q HA 0.427 4.750 4.340 -0.027 0.000 0.238 74 Q C 0.459 176.680 176.000 0.369 0.000 1.126 74 Q CA 0.076 56.091 55.803 0.353 0.000 0.904 74 Q CB 0.038 28.953 28.738 0.295 0.000 1.357 74 Q HN 0.793 nan 8.270 nan 0.000 0.491 75 E N 3.900 124.369 120.200 0.448 0.000 2.407 75 E HA 0.618 4.952 4.350 -0.027 0.000 0.279 75 E C -1.022 175.875 176.600 0.496 0.000 1.012 75 E CA -0.934 55.716 56.400 0.417 0.000 0.800 75 E CB 1.229 31.132 29.700 0.339 0.000 1.276 75 E HN 0.474 nan 8.360 nan 0.000 0.452 76 I N -1.564 119.271 120.570 0.442 0.000 3.102 76 I HA 0.848 5.002 4.170 -0.027 0.000 0.310 76 I C -1.359 175.054 176.117 0.493 0.000 1.246 76 I CA -1.270 60.282 61.300 0.420 0.000 0.979 76 I CB 1.929 40.081 38.000 0.253 0.000 1.267 76 I HN 0.700 nan 8.210 nan 0.000 0.451 77 F N -0.290 119.798 119.950 0.230 0.000 2.745 77 F HA 0.845 5.362 4.527 -0.017 0.000 0.316 77 F C -1.254 174.658 175.800 0.187 0.000 1.155 77 F CA -0.568 57.563 58.000 0.217 0.000 0.937 77 F CB 1.379 40.444 39.000 0.109 0.000 1.361 77 F HN 0.507 nan 8.300 nan 0.000 0.472 78 E N -0.229 120.158 120.200 0.312 0.000 2.445 78 E HA 0.731 5.065 4.350 -0.027 0.000 0.273 78 E C -1.351 175.424 176.600 0.291 0.000 0.961 78 E CA -0.983 55.526 56.400 0.181 0.000 0.807 78 E CB 2.135 31.984 29.700 0.248 0.000 1.362 78 E HN 1.099 nan 8.360 nan 0.000 0.453 79 G N 0.824 109.743 108.800 0.199 0.000 2.684 79 G HA2 0.540 4.484 3.960 -0.027 0.000 0.289 79 G HA3 0.540 4.484 3.960 -0.027 0.000 0.289 79 G C -1.439 173.525 174.900 0.106 0.000 1.416 79 G CA -0.466 44.703 45.100 0.116 0.000 1.235 79 G HN 0.156 nan 8.290 nan 0.000 0.576 80 L N -0.935 120.246 121.223 -0.070 0.000 2.669 80 L HA 0.838 5.162 4.340 -0.027 0.000 0.255 80 L C -0.434 176.442 176.870 0.009 0.000 1.123 80 L CA -1.937 52.956 54.840 0.088 0.000 0.941 80 L CB 0.538 42.687 42.059 0.149 0.000 1.552 80 L HN 0.507 nan 8.230 nan 0.000 0.394 81 K N -0.454 120.001 120.400 0.093 0.000 2.444 81 K HA 0.959 5.263 4.320 -0.027 0.000 0.252 81 K C -1.421 175.104 176.600 -0.125 0.000 0.993 81 K CA -0.767 55.473 56.287 -0.078 0.000 0.847 81 K CB 2.551 34.891 32.500 -0.267 0.000 1.340 81 K HN 0.942 nan 8.250 nan 0.000 0.446 82 A N 1.562 124.218 122.820 -0.273 0.000 2.343 82 A HA 0.694 4.998 4.320 -0.027 0.000 0.316 82 A C -1.708 175.716 177.584 -0.267 0.000 1.104 82 A CA -0.552 51.406 52.037 -0.133 0.000 0.768 82 A CB 0.408 19.370 19.000 -0.064 0.000 1.213 82 A HN 0.576 nan 8.150 nan 0.000 0.456 83 Y N 0.286 120.592 120.300 0.009 0.000 2.485 83 Y HA 0.672 5.205 4.550 -0.029 0.000 0.345 83 Y C 0.422 176.322 175.900 -0.001 0.000 0.998 83 Y CA -0.820 57.308 58.100 0.047 0.000 1.059 83 Y CB 1.704 40.237 38.460 0.122 0.000 1.234 83 Y HN 0.780 nan 8.280 nan 0.000 0.461 84 R N 1.903 122.550 120.500 0.246 0.000 2.312 84 R HA 0.381 4.704 4.340 -0.027 0.000 0.311 84 R C -1.513 175.020 176.300 0.389 0.000 1.004 84 R CA -0.414 55.806 56.100 0.201 0.000 0.902 84 R CB 0.606 30.991 30.300 0.142 0.000 1.073 84 R HN 0.674 nan 8.270 nan 0.000 0.457 85 W N 2.127 123.473 121.300 0.076 0.000 2.509 85 W HA 0.431 5.075 4.660 -0.027 0.000 0.351 85 W C 0.928 177.464 176.519 0.028 0.000 1.107 85 W CA -1.036 56.337 57.345 0.048 0.000 1.264 85 W CB 1.226 30.712 29.460 0.043 0.000 1.312 85 W HN 0.819 nan 8.180 nan 0.000 0.608 86 A N 0.874 123.796 122.820 0.170 0.000 2.032 86 A HA -0.224 4.080 4.320 -0.027 0.000 0.221 86 A C 1.461 179.100 177.584 0.090 0.000 1.165 86 A CA 2.185 54.267 52.037 0.074 0.000 0.645 86 A CB -0.692 18.299 19.000 -0.015 0.000 0.807 86 A HN 0.607 nan 8.150 nan 0.000 0.453 87 D N -2.057 118.428 120.400 0.142 0.000 2.319 87 D HA 0.248 4.872 4.640 -0.027 0.000 0.230 87 D C 1.182 177.553 176.300 0.119 0.000 1.094 87 D CA 0.948 55.021 54.000 0.120 0.000 0.856 87 D CB -0.511 40.375 40.800 0.143 0.000 0.915 87 D HN 0.721 nan 8.370 nan 0.000 0.517 88 G N 0.673 109.551 108.800 0.130 0.000 2.267 88 G HA2 -0.335 3.609 3.960 -0.027 0.000 0.257 88 G HA3 -0.335 3.609 3.960 -0.027 0.000 0.257 88 G C 0.507 175.461 174.900 0.091 0.000 0.998 88 G CA 0.552 45.709 45.100 0.096 0.000 0.620 88 G HN 0.811 nan 8.290 nan 0.000 0.529 89 S N 0.014 115.782 115.700 0.113 0.000 2.593 89 S HA 0.661 5.114 4.470 -0.027 0.000 0.269 89 S C -0.088 174.507 174.600 -0.008 0.000 1.334 89 S CA -0.180 58.048 58.200 0.048 0.000 1.015 89 S CB 1.713 64.939 63.200 0.043 0.000 0.912 89 S HN 0.644 nan 8.310 nan 0.000 0.541 90 I N 1.749 122.278 120.570 -0.067 0.000 2.406 90 I HA 0.518 4.672 4.170 -0.027 0.000 0.290 90 I C 0.050 176.057 176.117 -0.183 0.000 0.999 90 I CA -0.549 60.695 61.300 -0.092 0.000 1.124 90 I CB 1.628 39.607 38.000 -0.035 0.000 1.289 90 I HN 0.763 nan 8.210 nan 0.000 0.441 91 V N 1.985 121.737 119.914 -0.270 0.000 3.155 91 V HA 0.916 5.020 4.120 -0.027 0.000 0.313 91 V C -0.467 175.622 176.094 -0.009 0.000 1.162 91 V CA -0.608 61.522 62.300 -0.285 0.000 1.048 91 V CB 1.914 33.289 31.823 -0.747 0.000 1.092 91 V HN 0.669 nan 8.190 nan 0.000 0.447 92 S N 0.097 115.828 115.700 0.053 0.000 2.599 92 S HA 0.730 5.184 4.470 -0.027 0.000 0.287 92 S C -1.473 173.297 174.600 0.283 0.000 1.105 92 S CA -0.472 57.870 58.200 0.237 0.000 0.899 92 S CB 1.596 64.880 63.200 0.142 0.000 1.100 92 S HN 1.076 nan 8.310 nan 0.000 0.482 93 F N 4.482 124.580 119.950 0.247 0.000 2.390 93 F HA 0.521 5.032 4.527 -0.025 0.000 0.361 93 F C 0.865 176.731 175.800 0.110 0.000 1.124 93 F CA -0.356 57.744 58.000 0.167 0.000 1.149 93 F CB 0.103 39.211 39.000 0.179 0.000 1.160 93 F HN 0.830 nan 8.300 nan 0.000 0.501 94 R N 4.410 124.648 120.500 -0.436 0.000 3.158 94 R HA -0.200 4.124 4.340 -0.027 0.000 0.244 94 R C -2.219 173.990 176.300 -0.151 0.000 0.900 94 R CA 0.395 56.254 56.100 -0.401 0.000 0.618 94 R CB -1.532 28.281 30.300 -0.812 0.000 1.061 94 R HN 0.493 nan 8.270 nan 0.000 0.471 95 P HA -0.192 nan 4.420 nan 0.000 0.216 95 P C 0.798 178.121 177.300 0.038 0.000 1.153 95 P CA 1.299 64.466 63.100 0.113 0.000 0.858 95 P CB 0.194 31.984 31.700 0.150 0.000 0.789 96 E N -0.228 119.956 120.200 -0.026 0.000 2.160 96 E HA -0.158 4.176 4.350 -0.027 0.000 0.195 96 E C 2.100 178.600 176.600 -0.166 0.000 0.991 96 E CA 1.536 57.882 56.400 -0.091 0.000 0.810 96 E CB -1.220 28.449 29.700 -0.052 0.000 0.742 96 E HN 0.203 nan 8.360 nan 0.000 0.466 97 A N 0.874 123.604 122.820 -0.151 0.000 1.930 97 A HA -0.194 4.110 4.320 -0.027 0.000 0.217 97 A C 1.764 179.234 177.584 -0.190 0.000 1.175 97 A CA 1.754 53.696 52.037 -0.159 0.000 0.627 97 A CB -0.562 18.338 19.000 -0.166 0.000 0.815 97 A HN 0.234 nan 8.150 nan 0.000 0.443 98 N N 0.274 118.855 118.700 -0.198 0.000 2.270 98 N HA 0.059 4.783 4.740 -0.027 0.000 0.181 98 N C 1.776 176.902 175.510 -0.640 0.000 1.016 98 N CA 1.182 54.092 53.050 -0.233 0.000 0.870 98 N CB -0.282 38.219 38.487 0.024 0.000 0.979 98 N HN 0.463 nan 8.380 nan 0.000 0.431 99 A N 0.816 123.028 122.820 -1.014 0.000 1.902 99 A HA 0.047 4.351 4.320 -0.027 0.000 0.217 99 A C 2.265 179.498 177.584 -0.586 0.000 1.181 99 A CA 1.704 52.947 52.037 -1.323 0.000 0.623 99 A CB -0.944 17.513 19.000 -0.904 0.000 0.818 99 A HN 0.315 nan 8.150 nan 0.000 0.443 100 A N -0.587 122.013 122.820 -0.367 0.000 1.930 100 A HA -0.098 4.205 4.320 -0.027 0.000 0.217 100 A C 2.241 179.713 177.584 -0.187 0.000 1.175 100 A CA 1.587 53.492 52.037 -0.221 0.000 0.627 100 A CB -0.419 18.488 19.000 -0.155 0.000 0.815 100 A HN 0.524 nan 8.150 nan 0.000 0.443 101 R N -0.978 119.406 120.500 -0.193 0.000 2.115 101 R HA -0.037 4.287 4.340 -0.027 0.000 0.226 101 R C 1.922 178.145 176.300 -0.128 0.000 1.100 101 R CA 1.137 57.155 56.100 -0.136 0.000 0.980 101 R CB -0.310 29.923 30.300 -0.112 0.000 0.875 101 R HN 0.413 nan 8.270 nan 0.000 0.445 102 L N 1.283 122.405 121.223 -0.168 0.000 2.131 102 L HA -0.171 4.153 4.340 -0.027 0.000 0.210 102 L C 1.918 178.739 176.870 -0.082 0.000 1.092 102 L CA 1.750 56.535 54.840 -0.093 0.000 0.759 102 L CB -0.245 41.774 42.059 -0.066 0.000 0.903 102 L HN 0.236 nan 8.230 nan 0.000 0.435 103 Q N -1.127 118.599 119.800 -0.123 0.000 2.079 103 Q HA -0.158 4.166 4.340 -0.027 0.000 0.200 103 Q C 2.283 178.240 176.000 -0.072 0.000 0.974 103 Q CA 1.856 57.603 55.803 -0.093 0.000 0.840 103 Q CB -0.250 28.425 28.738 -0.104 0.000 0.898 103 Q HN 0.734 nan 8.270 nan 0.000 0.430 104 S N 0.169 115.824 115.700 -0.076 0.000 2.383 104 S HA -0.104 4.350 4.470 -0.027 0.000 0.227 104 S C 2.127 176.693 174.600 -0.056 0.000 1.026 104 S CA 1.273 59.436 58.200 -0.063 0.000 0.981 104 S CB -0.276 62.887 63.200 -0.062 0.000 0.818 104 S HN 0.114 nan 8.310 nan 0.000 0.472 105 S N 2.325 117.994 115.700 -0.052 0.000 2.368 105 S HA 0.106 4.560 4.470 -0.027 0.000 0.225 105 S C 2.363 176.944 174.600 -0.032 0.000 1.030 105 S CA 1.007 59.186 58.200 -0.035 0.000 0.999 105 S CB -0.822 62.366 63.200 -0.020 0.000 0.844 105 S HN 0.769 nan 8.310 nan 0.000 0.459 106 A N 2.026 124.828 122.820 -0.031 0.000 1.877 106 A HA -0.134 4.170 4.320 -0.027 0.000 0.216 106 A C 2.147 179.691 177.584 -0.067 0.000 1.186 106 A CA 1.340 53.351 52.037 -0.043 0.000 0.620 106 A CB -0.497 18.474 19.000 -0.048 0.000 0.822 106 A HN 0.410 nan 8.150 nan 0.000 0.443 107 R N -1.244 119.218 120.500 -0.062 0.000 2.083 107 R HA -0.160 4.164 4.340 -0.027 0.000 0.237 107 R C 2.439 178.699 176.300 -0.067 0.000 1.137 107 R CA 1.671 57.734 56.100 -0.061 0.000 0.951 107 R CB -0.318 29.951 30.300 -0.052 0.000 0.851 107 R HN 0.415 nan 8.270 nan 0.000 0.434 108 R N 0.753 121.208 120.500 -0.074 0.000 2.127 108 R HA -0.055 4.268 4.340 -0.027 0.000 0.238 108 R C 1.210 177.430 176.300 -0.133 0.000 1.134 108 R CA 1.221 57.264 56.100 -0.096 0.000 0.975 108 R CB -0.115 30.125 30.300 -0.100 0.000 0.865 108 R HN 0.113 nan 8.270 nan 0.000 0.447 109 L N 0.023 121.168 121.223 -0.130 0.000 2.741 109 L HA 0.382 4.706 4.340 -0.027 0.000 0.237 109 L C 0.367 177.203 176.870 -0.058 0.000 1.178 109 L CA 0.512 55.266 54.840 -0.144 0.000 0.973 109 L CB -0.825 41.145 42.059 -0.149 0.000 1.255 109 L HN 0.355 nan 8.230 nan 0.000 0.498 110 A N 0.501 123.286 122.820 -0.057 0.000 2.822 110 A HA -0.229 4.074 4.320 -0.027 0.000 0.287 110 A C 0.361 177.913 177.584 -0.052 0.000 1.479 110 A CA 0.738 52.754 52.037 -0.034 0.000 0.779 110 A CB -2.318 16.683 19.000 0.002 0.000 1.022 110 A HN 0.345 nan 8.150 nan 0.000 0.532 111 I N 0.993 121.481 120.570 -0.137 0.000 2.441 111 I HA 0.375 4.529 4.170 -0.027 0.000 0.295 111 I C -1.833 174.059 176.117 -0.375 0.000 0.994 111 I CA -2.561 58.518 61.300 -0.368 0.000 1.144 111 I CB 1.842 39.683 38.000 -0.264 0.000 1.314 111 I HN 0.157 nan 8.210 nan 0.000 0.445 112 P HA 0.065 nan 4.420 nan 0.000 0.268 112 P C -0.711 176.532 177.300 -0.095 0.000 1.204 112 P CA -0.040 62.816 63.100 -0.408 0.000 0.768 112 P CB 0.533 31.673 31.700 -0.934 0.000 0.842 113 E N 1.254 121.462 120.200 0.013 0.000 2.398 113 E HA 0.146 4.480 4.350 -0.027 0.000 0.263 113 E C -0.203 176.496 176.600 0.165 0.000 1.046 113 E CA -0.446 55.985 56.400 0.052 0.000 0.908 113 E CB 0.345 30.050 29.700 0.009 0.000 0.963 113 E HN 0.335 nan 8.360 nan 0.000 0.431 114 L N 4.760 125.936 121.223 -0.078 0.000 2.272 114 L HA 0.361 4.685 4.340 -0.027 0.000 0.289 114 L C -2.527 174.191 176.870 -0.254 0.000 1.032 114 L CA -2.012 52.566 54.840 -0.435 0.000 0.810 114 L CB 1.003 42.595 42.059 -0.777 0.000 1.205 114 L HN 0.255 nan 8.230 nan 0.000 0.422 115 P HA 0.018 nan 4.420 nan 0.000 0.264 115 P C 0.065 177.310 177.300 -0.091 0.000 1.183 115 P CA 0.220 63.266 63.100 -0.090 0.000 0.763 115 P CB 0.508 32.184 31.700 -0.040 0.000 0.807 116 E N 1.792 121.952 120.200 -0.066 0.000 2.118 116 E HA -0.267 4.067 4.350 -0.027 0.000 0.195 116 E C 1.479 178.099 176.600 0.033 0.000 0.992 116 E CA 1.097 57.469 56.400 -0.047 0.000 0.804 116 E CB -0.045 29.609 29.700 -0.078 0.000 0.741 116 E HN 0.503 nan 8.360 nan 0.000 0.458 117 E N 0.763 120.973 120.200 0.016 0.000 2.150 117 E HA -0.122 4.212 4.350 -0.027 0.000 0.193 117 E C 1.914 178.542 176.600 0.047 0.000 0.985 117 E CA 0.582 57.003 56.400 0.036 0.000 0.814 117 E CB 0.014 29.731 29.700 0.028 0.000 0.752 117 E HN 0.049 nan 8.360 nan 0.000 0.466 118 V N 0.559 120.482 119.914 0.016 0.000 2.453 118 V HA -0.163 3.941 4.120 -0.027 0.000 0.247 118 V C 2.079 178.165 176.094 -0.014 0.000 1.048 118 V CA 1.681 63.986 62.300 0.008 0.000 1.049 118 V CB -0.686 31.053 31.823 -0.141 0.000 0.672 118 V HN 0.297 nan 8.190 nan 0.000 0.457 119 F N 0.816 120.644 119.950 -0.204 0.000 2.069 119 F HA -0.216 4.302 4.527 -0.015 0.000 0.298 119 F C 2.238 177.991 175.800 -0.078 0.000 1.113 119 F CA 1.859 59.744 58.000 -0.192 0.000 1.214 119 F CB -0.213 38.680 39.000 -0.178 0.000 0.978 119 F HN 0.013 nan 8.300 nan 0.000 0.474 120 I N 0.493 121.187 120.570 0.207 0.000 2.163 120 I HA -0.248 3.906 4.170 -0.027 0.000 0.243 120 I C 2.450 178.525 176.117 -0.070 0.000 1.085 120 I CA 1.365 62.716 61.300 0.084 0.000 1.347 120 I CB -1.507 36.554 38.000 0.102 0.000 1.044 120 I HN 0.239 nan 8.210 nan 0.000 0.408 121 E N 1.164 121.325 120.200 -0.065 0.000 2.058 121 E HA -0.199 4.135 4.350 -0.027 0.000 0.194 121 E C 2.400 178.773 176.600 -0.378 0.000 0.997 121 E CA 1.874 58.169 56.400 -0.176 0.000 0.801 121 E CB -0.219 29.446 29.700 -0.059 0.000 0.746 121 E HN 0.584 nan 8.360 nan 0.000 0.450 122 S N 0.384 115.929 115.700 -0.259 0.000 2.383 122 S HA -0.152 4.302 4.470 -0.027 0.000 0.229 122 S C 2.259 176.711 174.600 -0.248 0.000 1.030 122 S CA 1.177 59.238 58.200 -0.232 0.000 1.002 122 S CB -0.629 62.624 63.200 0.088 0.000 0.829 122 S HN 0.239 nan 8.310 nan 0.000 0.467 123 L N 0.804 121.875 121.223 -0.253 0.000 2.027 123 L HA -0.033 4.290 4.340 -0.027 0.000 0.206 123 L C 3.200 179.966 176.870 -0.173 0.000 1.074 123 L CA 1.480 56.195 54.840 -0.208 0.000 0.745 123 L CB -0.555 41.388 42.059 -0.193 0.000 0.898 123 L HN 0.290 nan 8.230 nan 0.000 0.433 124 R N -0.342 120.045 120.500 -0.189 0.000 2.081 124 R HA -0.144 4.180 4.340 -0.027 0.000 0.235 124 R C 2.379 178.559 176.300 -0.199 0.000 1.131 124 R CA 0.985 56.985 56.100 -0.167 0.000 0.960 124 R CB -0.302 29.903 30.300 -0.159 0.000 0.856 124 R HN 0.419 nan 8.270 nan 0.000 0.436 125 Q N 0.695 120.308 119.800 -0.311 0.000 2.050 125 Q HA -0.152 4.171 4.340 -0.027 0.000 0.202 125 Q C 2.212 178.098 176.000 -0.191 0.000 0.980 125 Q CA 1.139 56.749 55.803 -0.321 0.000 0.840 125 Q CB -0.360 28.025 28.738 -0.589 0.000 0.898 125 Q HN 0.211 nan 8.270 nan 0.000 0.424 126 L N 0.628 121.756 121.223 -0.158 0.000 2.056 126 L HA -0.113 4.211 4.340 -0.027 0.000 0.207 126 L C 2.014 178.843 176.870 -0.068 0.000 1.078 126 L CA 1.293 56.080 54.840 -0.089 0.000 0.749 126 L CB -0.538 41.479 42.059 -0.071 0.000 0.901 126 L HN 0.102 nan 8.230 nan 0.000 0.433 127 I N 0.027 120.552 120.570 -0.074 0.000 2.361 127 I HA -0.204 3.950 4.170 -0.027 0.000 0.251 127 I C 2.652 178.747 176.117 -0.037 0.000 1.133 127 I CA 1.285 62.562 61.300 -0.039 0.000 1.413 127 I CB -1.904 36.067 38.000 -0.047 0.000 1.073 127 I HN 0.330 nan 8.210 nan 0.000 0.424 128 A N 0.970 123.748 122.820 -0.071 0.000 1.908 128 A HA -0.171 4.133 4.320 -0.027 0.000 0.218 128 A C 2.377 179.922 177.584 -0.064 0.000 1.181 128 A CA 2.509 54.506 52.037 -0.067 0.000 0.627 128 A CB -0.868 18.078 19.000 -0.090 0.000 0.818 128 A HN 0.364 nan 8.150 nan 0.000 0.445 129 V N -3.855 115.999 119.914 -0.100 0.000 2.992 129 V HA 0.108 4.212 4.120 -0.027 0.000 0.250 129 V C 0.663 176.738 176.094 -0.031 0.000 1.090 129 V CA 1.526 63.732 62.300 -0.156 0.000 1.101 129 V CB -0.245 31.328 31.823 -0.417 0.000 0.743 129 V HN 0.306 nan 8.190 nan 0.000 0.468 130 D N 0.741 121.176 120.400 0.059 0.000 2.559 130 D HA 0.124 4.748 4.640 -0.027 0.000 0.234 130 D C 1.664 178.123 176.300 0.265 0.000 1.226 130 D CA 0.679 54.834 54.000 0.259 0.000 0.830 130 D CB 0.684 41.597 40.800 0.189 0.000 1.028 130 D HN 0.836 nan 8.370 nan 0.000 0.492 131 E N 1.015 121.293 120.200 0.131 0.000 2.160 131 E HA -0.205 4.129 4.350 -0.027 0.000 0.195 131 E C 1.276 177.935 176.600 0.099 0.000 0.991 131 E CA 1.175 57.631 56.400 0.093 0.000 0.810 131 E CB -0.132 29.592 29.700 0.039 0.000 0.742 131 E HN 0.036 nan 8.360 nan 0.000 0.466 132 K N -0.437 120.012 120.400 0.081 0.000 2.519 132 K HA -0.116 4.188 4.320 -0.027 0.000 0.196 132 K C 0.692 177.210 176.600 -0.136 0.000 1.041 132 K CA 1.153 57.414 56.287 -0.044 0.000 0.954 132 K CB -0.179 32.255 32.500 -0.110 0.000 0.774 132 K HN 0.360 nan 8.250 nan 0.000 0.480 133 W N 0.427 121.722 121.300 -0.009 0.000 3.197 133 W HA 0.066 4.710 4.660 -0.026 0.000 0.274 133 W C 0.013 176.518 176.519 -0.024 0.000 1.297 133 W CA -0.274 57.059 57.345 -0.020 0.000 1.662 133 W CB 0.383 29.834 29.460 -0.016 0.000 1.106 133 W HN -0.318 nan 8.180 nan 0.000 0.663 134 V N 3.417 123.419 119.914 0.147 0.000 2.470 134 V HA 0.107 4.210 4.120 -0.027 0.000 0.276 134 V C -1.637 174.489 176.094 0.053 0.000 1.040 134 V CA -1.841 60.511 62.300 0.087 0.000 1.008 134 V CB 0.087 31.949 31.823 0.064 0.000 0.990 134 V HN -0.307 nan 8.190 nan 0.000 0.477 135 P HA 0.121 nan 4.420 nan 0.000 0.269 135 P C -2.492 174.838 177.300 0.050 0.000 1.211 135 P CA -0.730 62.392 63.100 0.037 0.000 0.781 135 P CB -0.208 31.520 31.700 0.047 0.000 0.877 136 P HA 0.058 nan 4.420 nan 0.000 0.269 136 P C -0.464 176.884 177.300 0.080 0.000 1.217 136 P CA 0.191 63.318 63.100 0.044 0.000 0.783 136 P CB 0.224 31.936 31.700 0.021 0.000 0.898 137 A N 1.653 124.528 122.820 0.092 0.000 2.386 137 A HA 0.457 4.761 4.320 -0.027 0.000 0.246 137 A C 1.667 179.296 177.584 0.074 0.000 1.089 137 A CA 0.577 52.688 52.037 0.123 0.000 0.790 137 A CB -1.315 17.761 19.000 0.126 0.000 1.042 137 A HN 0.824 nan 8.150 nan 0.000 0.497 138 G N -0.178 108.660 108.800 0.064 0.000 2.412 138 G HA2 -0.132 3.812 3.960 -0.027 0.000 0.252 138 G HA3 -0.132 3.812 3.960 -0.027 0.000 0.252 138 G C 1.219 176.133 174.900 0.024 0.000 1.038 138 G CA 1.099 46.205 45.100 0.009 0.000 0.628 138 G HN 2.024 nan 8.290 nan 0.000 0.531 139 G N -0.627 108.203 108.800 0.050 0.000 2.583 139 G HA2 0.452 4.396 3.960 -0.027 0.000 0.275 139 G HA3 0.452 4.396 3.960 -0.027 0.000 0.275 139 G C 0.578 175.520 174.900 0.070 0.000 1.342 139 G CA 0.685 45.814 45.100 0.049 0.000 1.030 139 G HN 0.415 nan 8.290 nan 0.000 0.520 140 E N -0.712 119.528 120.200 0.066 0.000 2.452 140 E HA 0.130 4.464 4.350 -0.027 0.000 0.197 140 E C 0.298 176.958 176.600 0.100 0.000 1.022 140 E CA -0.083 56.366 56.400 0.081 0.000 0.890 140 E CB 0.403 30.138 29.700 0.059 0.000 0.918 140 E HN 0.429 nan 8.360 nan 0.000 0.496 141 E N 0.374 120.626 120.200 0.087 0.000 2.392 141 E HA 0.350 4.684 4.350 -0.027 0.000 0.256 141 E C -0.389 176.258 176.600 0.077 0.000 1.145 141 E CA -0.085 56.362 56.400 0.079 0.000 0.929 141 E CB 1.244 30.980 29.700 0.059 0.000 0.998 141 E HN -0.095 nan 8.360 nan 0.000 0.442 142 S N 0.135 115.857 115.700 0.037 0.000 2.615 142 S HA 0.527 4.981 4.470 -0.027 0.000 0.269 142 S C -2.133 172.447 174.600 -0.034 0.000 1.161 142 S CA -0.843 57.318 58.200 -0.066 0.000 0.817 142 S CB 0.557 63.625 63.200 -0.219 0.000 1.131 142 S HN 0.294 nan 8.310 nan 0.000 0.467 143 L N 3.578 124.750 121.223 -0.084 0.000 2.276 143 L HA 0.560 4.884 4.340 -0.027 0.000 0.286 143 L C -1.079 175.789 176.870 -0.004 0.000 1.024 143 L CA -0.386 54.448 54.840 -0.010 0.000 0.826 143 L CB 0.571 42.635 42.059 0.008 0.000 1.211 143 L HN 0.743 nan 8.230 nan 0.000 0.422 144 Y N 5.552 125.796 120.300 -0.093 0.000 2.377 144 Y HA 0.454 4.988 4.550 -0.028 0.000 0.330 144 Y C -0.795 175.076 175.900 -0.048 0.000 1.108 144 Y CA -0.247 57.814 58.100 -0.065 0.000 1.308 144 Y CB 0.541 38.931 38.460 -0.116 0.000 1.216 144 Y HN 0.530 nan 8.280 nan 0.000 0.518 145 L N 7.374 128.290 121.223 -0.511 0.000 2.296 145 L HA 0.509 4.833 4.340 -0.027 0.000 0.286 145 L C -0.440 176.103 176.870 -0.545 0.000 1.023 145 L CA -1.052 53.562 54.840 -0.377 0.000 0.812 145 L CB 1.459 43.389 42.059 -0.214 0.000 1.223 145 L HN 0.473 nan 8.230 nan 0.000 0.421 146 R N 5.668 126.005 120.500 -0.272 0.000 2.363 146 R HA 0.436 4.760 4.340 -0.027 0.000 0.297 146 R C -2.797 173.576 176.300 0.121 0.000 1.208 146 R CA -2.072 53.961 56.100 -0.111 0.000 1.121 146 R CB 0.840 31.105 30.300 -0.057 0.000 1.124 146 R HN 0.193 nan 8.270 nan 0.000 0.561 147 P HA 0.358 nan 4.420 nan 0.000 0.294 147 P C -1.196 176.367 177.300 0.439 0.000 1.294 147 P CA -0.360 62.848 63.100 0.180 0.000 0.827 147 P CB 0.824 32.651 31.700 0.211 0.000 0.992 148 F N -0.051 119.865 119.950 -0.057 0.000 2.668 148 F HA 0.717 5.226 4.527 -0.030 0.000 0.309 148 F C -1.802 174.077 175.800 0.132 0.000 1.117 148 F CA -1.396 56.674 58.000 0.117 0.000 0.951 148 F CB 1.196 40.267 39.000 0.117 0.000 1.323 148 F HN -0.008 nan 8.300 nan 0.000 0.451 149 V N 3.203 123.318 119.914 0.335 0.000 2.588 149 V HA 0.634 4.738 4.120 -0.027 0.000 0.304 149 V C -0.257 176.040 176.094 0.337 0.000 1.042 149 V CA -0.756 61.719 62.300 0.291 0.000 0.877 149 V CB 1.790 33.824 31.823 0.352 0.000 0.996 149 V HN 0.845 nan 8.190 nan 0.000 0.425 150 I N 1.202 121.952 120.570 0.298 0.000 2.689 150 I HA 0.971 5.124 4.170 -0.027 0.000 0.299 150 I C 0.072 176.359 176.117 0.283 0.000 1.059 150 I CA -1.025 60.449 61.300 0.290 0.000 1.055 150 I CB 2.242 40.365 38.000 0.205 0.000 1.243 150 I HN 0.608 nan 8.210 nan 0.000 0.425 151 A N 3.164 126.108 122.820 0.207 0.000 2.354 151 A HA 0.503 4.806 4.320 -0.027 0.000 0.281 151 A C 0.829 178.367 177.584 -0.076 0.000 1.174 151 A CA 0.114 52.104 52.037 -0.079 0.000 0.828 151 A CB -0.082 18.901 19.000 -0.027 0.000 1.099 151 A HN 0.924 nan 8.150 nan 0.000 0.516 152 T N -0.418 114.045 114.554 -0.152 0.000 3.044 152 T HA 0.197 4.530 4.350 -0.027 0.000 0.260 152 T C 0.381 175.036 174.700 -0.074 0.000 1.019 152 T CA -0.004 62.055 62.100 -0.068 0.000 0.921 152 T CB -0.144 68.706 68.868 -0.030 0.000 1.053 152 T HN 0.693 nan 8.240 nan 0.000 0.533 153 E N 2.656 122.782 120.200 -0.123 0.000 2.360 153 E HA 0.270 4.604 4.350 -0.027 0.000 0.269 153 E C -2.489 174.090 176.600 -0.035 0.000 1.022 153 E CA -2.167 54.185 56.400 -0.080 0.000 0.887 153 E CB 0.821 30.459 29.700 -0.102 0.000 0.990 153 E HN 0.192 nan 8.360 nan 0.000 0.426 154 P HA 0.273 nan 4.420 nan 0.000 0.275 154 P C -0.963 176.329 177.300 -0.013 0.000 1.266 154 P CA -0.017 63.074 63.100 -0.015 0.000 0.793 154 P CB 0.743 32.434 31.700 -0.015 0.000 1.074 155 G N -0.434 108.352 108.800 -0.022 0.000 3.055 155 G HA2 -0.097 3.847 3.960 -0.027 0.000 0.685 155 G HA3 -0.097 3.847 3.960 -0.027 0.000 0.685 155 G C -0.234 174.665 174.900 -0.002 0.000 1.212 155 G CA -0.813 44.281 45.100 -0.011 0.000 0.822 155 G HN 0.424 nan 8.290 nan 0.000 0.610 156 L N 1.504 122.722 121.223 -0.008 0.000 2.611 156 L HA 0.313 4.637 4.340 -0.027 0.000 0.229 156 L C 1.841 178.815 176.870 0.172 0.000 1.137 156 L CA 0.472 55.334 54.840 0.035 0.000 0.901 156 L CB 0.040 42.066 42.059 -0.055 0.000 1.098 156 L HN 0.735 nan 8.230 nan 0.000 0.456 157 G N 0.258 109.113 108.800 0.091 0.000 2.432 157 G HA2 0.349 4.293 3.960 -0.027 0.000 0.257 157 G HA3 0.349 4.293 3.960 -0.027 0.000 0.257 157 G C -0.286 174.585 174.900 -0.048 0.000 1.238 157 G CA -0.268 44.843 45.100 0.019 0.000 0.838 157 G HN -0.104 nan 8.290 nan 0.000 0.547 158 V N 4.835 124.609 119.914 -0.233 0.000 2.372 158 V HA 0.543 4.647 4.120 -0.027 0.000 0.261 158 V C 0.344 176.326 176.094 -0.187 0.000 1.055 158 V CA -0.197 61.841 62.300 -0.435 0.000 0.930 158 V CB -0.324 31.162 31.823 -0.561 0.000 1.031 158 V HN 1.019 nan 8.190 nan 0.000 0.479 159 R N 4.850 125.290 120.500 -0.100 0.000 2.765 159 R HA 0.452 4.776 4.340 -0.027 0.000 0.277 159 R C -3.609 172.706 176.300 0.025 0.000 1.028 159 R CA -1.827 54.254 56.100 -0.032 0.000 0.860 159 R CB 0.166 30.455 30.300 -0.019 0.000 1.270 159 R HN 0.326 nan 8.270 nan 0.000 0.484 160 P HA 0.091 nan 4.420 nan 0.000 0.266 160 P C -0.288 177.069 177.300 0.096 0.000 1.195 160 P CA 0.053 63.214 63.100 0.102 0.000 0.768 160 P CB 0.579 32.338 31.700 0.099 0.000 0.838 161 S N 1.940 117.695 115.700 0.092 0.000 2.585 161 S HA 0.122 4.576 4.470 -0.027 0.000 0.273 161 S C 0.951 175.510 174.600 -0.069 0.000 1.339 161 S CA -0.364 57.765 58.200 -0.117 0.000 1.028 161 S CB 0.041 62.968 63.200 -0.455 0.000 0.906 161 S HN 0.293 nan 8.310 nan 0.000 0.528 162 N N 1.924 120.576 118.700 -0.080 0.000 2.205 162 N HA 0.213 4.937 4.740 -0.027 0.000 0.201 162 N C -0.854 174.707 175.510 0.085 0.000 1.128 162 N CA 0.182 53.281 53.050 0.082 0.000 0.867 162 N CB 0.498 39.018 38.487 0.054 0.000 0.996 162 N HN 0.675 nan 8.380 nan 0.000 0.503 163 E N -0.179 119.906 120.200 -0.191 0.000 2.292 163 E HA 0.412 4.746 4.350 -0.027 0.000 0.272 163 E C -1.300 175.054 176.600 -0.410 0.000 0.881 163 E CA -0.573 55.770 56.400 -0.097 0.000 0.754 163 E CB 1.994 31.648 29.700 -0.077 0.000 1.201 163 E HN -0.008 nan 8.360 nan 0.000 0.425 164 Y N 0.085 120.438 120.300 0.089 0.000 2.615 164 Y HA 0.514 5.051 4.550 -0.022 0.000 0.341 164 Y C -0.459 175.518 175.900 0.129 0.000 1.089 164 Y CA -1.073 57.074 58.100 0.077 0.000 1.049 164 Y CB 2.288 40.753 38.460 0.008 0.000 1.296 164 Y HN 0.331 nan 8.280 nan 0.000 0.470 165 R N 1.321 122.017 120.500 0.328 0.000 2.532 165 R HA 0.424 4.747 4.340 -0.027 0.000 0.297 165 R C -2.199 174.253 176.300 0.252 0.000 0.984 165 R CA -0.785 55.461 56.100 0.244 0.000 0.884 165 R CB 1.321 31.661 30.300 0.067 0.000 1.182 165 R HN 0.760 nan 8.270 nan 0.000 0.442 166 Y N 5.547 125.943 120.300 0.159 0.000 2.328 166 Y HA 0.515 5.049 4.550 -0.027 0.000 0.337 166 Y C -1.541 174.219 175.900 -0.233 0.000 1.008 166 Y CA -0.506 57.564 58.100 -0.049 0.000 1.129 166 Y CB 0.909 39.291 38.460 -0.129 0.000 1.185 166 Y HN 0.495 nan 8.280 nan 0.000 0.476 167 L N 6.977 127.487 121.223 -1.188 0.000 2.370 167 L HA 0.556 4.879 4.340 -0.027 0.000 0.266 167 L C -1.560 174.620 176.870 -1.149 0.000 1.002 167 L CA -1.266 52.892 54.840 -1.136 0.000 0.818 167 L CB 2.149 43.444 42.059 -1.273 0.000 1.325 167 L HN 0.652 nan 8.230 nan 0.000 0.418 168 L N 4.816 125.684 121.223 -0.591 0.000 2.404 168 L HA 0.666 4.989 4.340 -0.027 0.000 0.272 168 L C -0.779 176.057 176.870 -0.057 0.000 0.980 168 L CA -0.182 54.484 54.840 -0.290 0.000 0.836 168 L CB 1.469 43.390 42.059 -0.230 0.000 1.238 168 L HN 0.479 nan 8.230 nan 0.000 0.408 169 I N 1.959 122.572 120.570 0.072 0.000 2.846 169 I HA 1.038 5.191 4.170 -0.027 0.000 0.307 169 I C -0.695 175.449 176.117 0.046 0.000 1.053 169 I CA -0.884 60.487 61.300 0.119 0.000 1.050 169 I CB 2.223 40.360 38.000 0.230 0.000 1.239 169 I HN 0.702 nan 8.210 nan 0.000 0.439 170 A N 2.512 125.347 122.820 0.026 0.000 2.414 170 A HA 0.801 5.105 4.320 -0.027 0.000 0.306 170 A C -0.830 176.733 177.584 -0.036 0.000 1.054 170 A CA -0.590 51.428 52.037 -0.031 0.000 0.724 170 A CB 1.796 20.752 19.000 -0.074 0.000 1.267 170 A HN 0.770 nan 8.150 nan 0.000 0.418 171 S N 2.074 117.757 115.700 -0.028 0.000 2.677 171 S HA 0.687 5.141 4.470 -0.027 0.000 0.283 171 S C -3.106 171.445 174.600 -0.081 0.000 1.159 171 S CA -1.267 56.855 58.200 -0.130 0.000 1.001 171 S CB 1.388 64.463 63.200 -0.208 0.000 1.032 171 S HN 0.382 nan 8.310 nan 0.000 0.487 172 P HA 0.269 nan 4.420 nan 0.000 0.264 172 P C -1.361 175.933 177.300 -0.010 0.000 1.183 172 P CA 0.141 63.271 63.100 0.050 0.000 0.763 172 P CB 0.515 32.292 31.700 0.128 0.000 0.807 173 A N 2.795 125.636 122.820 0.035 0.000 2.393 173 A HA 0.746 5.050 4.320 -0.027 0.000 0.306 173 A C 0.336 178.000 177.584 0.132 0.000 1.050 173 A CA -0.102 51.986 52.037 0.084 0.000 0.724 173 A CB 1.600 20.690 19.000 0.150 0.000 1.248 173 A HN 0.555 nan 8.150 nan 0.000 0.424 174 G N 0.302 109.205 108.800 0.172 0.000 3.414 174 G HA2 0.626 4.569 3.960 -0.027 0.000 0.196 174 G HA3 0.626 4.569 3.960 -0.027 0.000 0.196 174 G C 0.324 175.308 174.900 0.140 0.000 1.486 174 G CA 0.265 45.443 45.100 0.130 0.000 0.811 174 G HN 1.582 nan 8.290 nan 0.000 0.704 175 A N -1.089 121.794 122.820 0.105 0.000 2.331 175 A HA 0.539 4.843 4.320 -0.027 0.000 0.283 175 A C 0.430 178.032 177.584 0.031 0.000 1.142 175 A CA -0.435 51.640 52.037 0.064 0.000 0.812 175 A CB 0.766 19.799 19.000 0.055 0.000 1.074 175 A HN 0.623 nan 8.150 nan 0.000 0.497 176 Y N 3.091 123.227 120.300 -0.274 0.000 2.153 176 Y HA 0.107 4.642 4.550 -0.025 0.000 0.289 176 Y C 0.362 176.075 175.900 -0.311 0.000 1.127 176 Y CA 0.701 58.457 58.100 -0.574 0.000 1.131 176 Y CB -0.201 37.650 38.460 -1.015 0.000 0.995 176 Y HN 0.557 nan 8.280 nan 0.000 0.505 177 F N 1.556 121.391 119.950 -0.190 0.000 2.399 177 F HA 0.177 4.687 4.527 -0.028 0.000 0.342 177 F C 1.416 177.140 175.800 -0.126 0.000 1.106 177 F CA -0.718 57.159 58.000 -0.205 0.000 1.196 177 F CB 0.980 39.942 39.000 -0.063 0.000 1.163 177 F HN -0.151 nan 8.300 nan 0.000 0.547 178 K N 1.739 122.191 120.400 0.087 0.000 2.442 178 K HA -0.071 4.232 4.320 -0.027 0.000 0.198 178 K C 1.708 178.332 176.600 0.039 0.000 1.044 178 K CA 0.885 57.191 56.287 0.030 0.000 0.948 178 K CB -0.151 32.346 32.500 -0.005 0.000 0.762 178 K HN 0.880 nan 8.250 nan 0.000 0.472 179 G N 0.392 109.231 108.800 0.066 0.000 3.088 179 G HA2 0.241 4.185 3.960 -0.027 0.000 0.217 179 G HA3 0.241 4.185 3.960 -0.027 0.000 0.217 179 G C 0.858 175.800 174.900 0.071 0.000 1.159 179 G CA 0.244 45.372 45.100 0.047 0.000 0.760 179 G HN 0.384 nan 8.290 nan 0.000 0.550 180 G N 0.831 109.692 108.800 0.101 0.000 2.574 180 G HA2 -0.376 3.567 3.960 -0.027 0.000 0.301 180 G HA3 -0.376 3.567 3.960 -0.027 0.000 0.301 180 G C 1.069 176.033 174.900 0.107 0.000 1.166 180 G CA 0.673 45.827 45.100 0.090 0.000 0.971 180 G HN 0.684 nan 8.290 nan 0.000 0.542 181 I N 2.565 123.179 120.570 0.073 0.000 3.728 181 I HA 0.339 4.493 4.170 -0.027 0.000 0.307 181 I C 1.309 177.464 176.117 0.063 0.000 1.276 181 I CA 0.431 61.772 61.300 0.068 0.000 1.285 181 I CB -0.345 37.681 38.000 0.042 0.000 1.038 181 I HN 0.482 nan 8.210 nan 0.000 0.445 182 K N 3.113 123.546 120.400 0.055 0.000 2.527 182 K HA 0.052 4.356 4.320 -0.027 0.000 0.278 182 K C -2.155 174.468 176.600 0.038 0.000 0.981 182 K CA -1.111 55.197 56.287 0.036 0.000 1.009 182 K CB 0.220 32.733 32.500 0.021 0.000 0.895 182 K HN 0.043 nan 8.250 nan 0.000 0.493 183 P HA -0.008 nan 4.420 nan 0.000 0.271 183 P C -0.779 176.520 177.300 -0.002 0.000 1.218 183 P CA -0.394 62.726 63.100 0.032 0.000 0.780 183 P CB 0.945 32.670 31.700 0.041 0.000 0.901 184 V N -0.502 119.402 119.914 -0.017 0.000 2.769 184 V HA 0.715 4.819 4.120 -0.027 0.000 0.312 184 V C 0.141 176.222 176.094 -0.022 0.000 1.058 184 V CA -0.918 61.339 62.300 -0.072 0.000 0.952 184 V CB 1.321 33.026 31.823 -0.197 0.000 1.019 184 V HN 0.698 nan 8.190 nan 0.000 0.445 185 S N 2.277 117.964 115.700 -0.021 0.000 2.578 185 S HA 0.864 5.318 4.470 -0.027 0.000 0.283 185 S C -0.255 174.349 174.600 0.007 0.000 1.195 185 S CA -0.173 58.047 58.200 0.034 0.000 1.050 185 S CB 1.363 64.612 63.200 0.081 0.000 1.012 185 S HN 2.098 nan 8.310 nan 0.000 0.511 186 V N -0.497 119.416 119.914 -0.003 0.000 2.823 186 V HA 0.700 4.803 4.120 -0.027 0.000 0.312 186 V C -0.904 175.219 176.094 0.048 0.000 1.072 186 V CA -1.018 61.290 62.300 0.014 0.000 0.937 186 V CB 1.657 33.496 31.823 0.027 0.000 1.013 186 V HN 1.086 nan 8.190 nan 0.000 0.430 187 W N 5.741 126.982 121.300 -0.098 0.000 2.417 187 W HA 0.622 5.266 4.660 -0.027 0.000 0.315 187 W C -1.673 174.806 176.519 -0.066 0.000 1.045 187 W CA -1.082 56.215 57.345 -0.081 0.000 1.221 187 W CB 1.782 31.200 29.460 -0.069 0.000 1.309 187 W HN 0.692 nan 8.180 nan 0.000 0.453 188 L N 6.015 126.809 121.223 -0.715 0.000 2.315 188 L HA 0.077 4.401 4.340 -0.027 0.000 0.283 188 L C 1.092 177.484 176.870 -0.796 0.000 1.089 188 L CA -0.054 54.461 54.840 -0.541 0.000 0.833 188 L CB 0.891 42.741 42.059 -0.350 0.000 1.170 188 L HN 0.362 nan 8.230 nan 0.000 0.442 189 S N 1.226 116.697 115.700 -0.381 0.000 2.516 189 S HA -0.020 4.434 4.470 -0.027 0.000 0.282 189 S C 0.843 175.470 174.600 0.046 0.000 1.286 189 S CA -0.183 57.982 58.200 -0.058 0.000 1.066 189 S CB 0.228 63.455 63.200 0.045 0.000 0.884 189 S HN 0.641 nan 8.310 nan 0.000 0.491 190 H N 3.276 122.378 119.070 0.053 0.000 2.516 190 H HA 0.301 4.841 4.556 -0.026 0.000 0.284 190 H C 1.795 177.132 175.328 0.016 0.000 0.999 190 H CA 1.380 57.440 56.048 0.020 0.000 1.303 190 H CB 0.270 30.081 29.762 0.081 0.000 1.452 190 H HN 0.753 nan 8.280 nan 0.000 0.530 191 E N -1.046 119.193 120.200 0.064 0.000 2.190 191 E HA 0.013 4.347 4.350 -0.027 0.000 0.191 191 E C -0.569 175.813 176.600 -0.363 0.000 0.978 191 E CA 0.121 56.374 56.400 -0.244 0.000 0.839 191 E CB 0.424 29.874 29.700 -0.417 0.000 0.787 191 E HN 0.367 nan 8.360 nan 0.000 0.473 192 Y N -0.594 119.835 120.300 0.216 0.000 2.549 192 Y HA 0.398 4.931 4.550 -0.028 0.000 0.339 192 Y C -0.124 176.025 175.900 0.415 0.000 1.053 192 Y CA -1.317 56.963 58.100 0.300 0.000 1.105 192 Y CB 1.675 40.382 38.460 0.412 0.000 1.258 192 Y HN -0.245 nan 8.280 nan 0.000 0.478 193 V N -0.707 119.485 119.914 0.464 0.000 2.823 193 V HA 0.578 4.681 4.120 -0.027 0.000 0.312 193 V C 0.517 176.480 176.094 -0.219 0.000 1.072 193 V CA -1.088 61.364 62.300 0.253 0.000 0.937 193 V CB 2.005 33.893 31.823 0.108 0.000 1.013 193 V HN 0.928 nan 8.190 nan 0.000 0.430 194 R N 2.562 122.659 120.500 -0.671 0.000 2.090 194 R HA 0.467 4.791 4.340 -0.027 0.000 0.228 194 R C 0.582 176.563 176.300 -0.530 0.000 1.110 194 R CA 1.565 56.932 56.100 -1.222 0.000 0.973 194 R CB 0.102 29.538 30.300 -1.440 0.000 0.869 194 R HN 1.345 nan 8.270 nan 0.000 0.440 195 A N -0.684 121.967 122.820 -0.281 0.000 2.522 195 A HA 0.443 4.746 4.320 -0.027 0.000 0.291 195 A C -1.322 176.218 177.584 -0.072 0.000 1.039 195 A CA -0.390 51.563 52.037 -0.141 0.000 0.643 195 A CB 0.985 19.908 19.000 -0.128 0.000 1.310 195 A HN 0.313 nan 8.150 nan 0.000 0.436 196 S N -0.346 115.331 115.700 -0.038 0.000 2.632 196 S HA 0.892 5.346 4.470 -0.027 0.000 0.289 196 S C -3.196 171.394 174.600 -0.016 0.000 1.115 196 S CA -1.621 56.568 58.200 -0.017 0.000 0.889 196 S CB 1.270 64.467 63.200 -0.004 0.000 1.116 196 S HN 0.491 nan 8.310 nan 0.000 0.486 197 P HA 0.337 nan 4.420 nan 0.000 0.265 197 P C 0.861 178.152 177.300 -0.014 0.000 1.193 197 P CA 1.387 64.479 63.100 -0.014 0.000 0.765 197 P CB 0.078 31.772 31.700 -0.010 0.000 0.823 198 G N 1.483 110.272 108.800 -0.019 0.000 2.137 198 G HA2 -0.074 3.870 3.960 -0.027 0.000 0.237 198 G HA3 -0.074 3.870 3.960 -0.027 0.000 0.237 198 G C 0.474 175.362 174.900 -0.020 0.000 1.002 198 G CA -0.190 44.898 45.100 -0.019 0.000 0.702 198 G HN 0.896 nan 8.290 nan 0.000 0.515 199 G N -1.382 107.405 108.800 -0.022 0.000 3.122 199 G HA2 0.721 4.665 3.960 -0.027 0.000 0.180 199 G HA3 0.721 4.665 3.960 -0.027 0.000 0.180 199 G C 0.810 175.692 174.900 -0.030 0.000 1.279 199 G CA 0.885 45.974 45.100 -0.019 0.000 0.987 199 G HN 1.121 nan 8.290 nan 0.000 0.589 200 T N -2.821 111.726 114.554 -0.011 0.000 3.215 200 T HA 0.316 4.649 4.350 -0.027 0.000 0.271 200 T C 1.787 176.505 174.700 0.029 0.000 1.012 200 T CA 0.821 62.915 62.100 -0.010 0.000 0.899 200 T CB 0.716 69.575 68.868 -0.016 0.000 1.089 200 T HN 0.657 nan 8.240 nan 0.000 0.552 201 G N 1.254 110.049 108.800 -0.009 0.000 2.470 201 G HA2 0.096 4.039 3.960 -0.027 0.000 0.220 201 G HA3 0.096 4.039 3.960 -0.027 0.000 0.220 201 G C 1.452 176.340 174.900 -0.021 0.000 1.121 201 G CA 0.474 45.554 45.100 -0.034 0.000 0.766 201 G HN 0.708 nan 8.290 nan 0.000 0.553 202 A N -0.393 122.418 122.820 -0.016 0.000 2.178 202 A HA 0.734 5.038 4.320 -0.027 0.000 0.211 202 A C 1.403 178.982 177.584 -0.009 0.000 1.157 202 A CA 0.931 52.958 52.037 -0.017 0.000 0.780 202 A CB 0.010 18.994 19.000 -0.027 0.000 0.828 202 A HN 0.639 nan 8.150 nan 0.000 0.476 203 A N -0.202 122.625 122.820 0.013 0.000 2.306 203 A HA 0.612 4.915 4.320 -0.027 0.000 0.330 203 A C 0.007 177.636 177.584 0.075 0.000 1.146 203 A CA -0.569 51.484 52.037 0.026 0.000 0.827 203 A CB 0.461 19.473 19.000 0.021 0.000 1.178 203 A HN 0.203 nan 8.150 nan 0.000 0.490 204 K N 1.412 121.800 120.400 -0.019 0.000 2.206 204 K HA 0.353 4.657 4.320 -0.027 0.000 0.268 204 K C -1.553 175.038 176.600 -0.015 0.000 1.111 204 K CA 0.086 56.260 56.287 -0.189 0.000 0.955 204 K CB 0.046 32.166 32.500 -0.635 0.000 1.406 204 K HN 0.520 nan 8.250 nan 0.000 0.427 205 F N 1.649 121.691 119.950 0.152 0.000 2.518 205 F HA 0.386 4.899 4.527 -0.024 0.000 0.323 205 F C 0.958 177.037 175.800 0.464 0.000 1.129 205 F CA -0.984 57.179 58.000 0.272 0.000 0.920 205 F CB 1.407 40.500 39.000 0.156 0.000 1.160 205 F HN 0.453 nan 8.300 nan 0.000 0.440 206 G N 3.590 112.407 108.800 0.028 0.000 2.503 206 G HA2 -0.293 3.651 3.960 -0.027 0.000 0.221 206 G HA3 -0.293 3.651 3.960 -0.027 0.000 0.221 206 G C 1.561 176.205 174.900 -0.427 0.000 1.131 206 G CA 0.951 45.979 45.100 -0.121 0.000 0.756 206 G HN 1.070 nan 8.290 nan 0.000 0.572 207 G N 0.994 108.952 108.800 -1.403 0.000 2.469 207 G HA2 -0.302 3.642 3.960 -0.027 0.000 0.220 207 G HA3 -0.302 3.642 3.960 -0.027 0.000 0.220 207 G C 1.745 176.447 174.900 -0.330 0.000 1.136 207 G CA 1.203 45.750 45.100 -0.921 0.000 0.759 207 G HN 0.440 nan 8.290 nan 0.000 0.562 208 N N -0.057 118.508 118.700 -0.225 0.000 2.166 208 N HA -0.089 4.635 4.740 -0.027 0.000 0.186 208 N C 1.806 177.214 175.510 -0.170 0.000 1.019 208 N CA 1.039 54.036 53.050 -0.087 0.000 0.856 208 N CB -0.398 38.055 38.487 -0.056 0.000 0.993 208 N HN 0.489 nan 8.380 nan 0.000 0.426 209 Y N 0.870 121.146 120.300 -0.041 0.000 2.243 209 Y HA 0.129 4.661 4.550 -0.030 0.000 0.293 209 Y C 2.396 178.292 175.900 -0.006 0.000 1.124 209 Y CA 0.742 58.852 58.100 0.015 0.000 1.159 209 Y CB -0.622 37.859 38.460 0.034 0.000 1.008 209 Y HN -0.000 nan 8.280 nan 0.000 0.527 210 A N 0.312 123.185 122.820 0.089 0.000 1.908 210 A HA -0.173 4.131 4.320 -0.027 0.000 0.218 210 A C 2.369 179.965 177.584 0.020 0.000 1.181 210 A CA 1.898 53.956 52.037 0.035 0.000 0.627 210 A CB -1.194 17.801 19.000 -0.009 0.000 0.818 210 A HN 0.390 nan 8.150 nan 0.000 0.445 211 A N -0.020 122.801 122.820 0.000 0.000 2.121 211 A HA 0.040 4.344 4.320 -0.027 0.000 0.218 211 A C 2.276 179.856 177.584 -0.008 0.000 1.154 211 A CA 1.851 53.885 52.037 -0.005 0.000 0.679 211 A CB -0.629 18.365 19.000 -0.010 0.000 0.795 211 A HN 0.972 nan 8.150 nan 0.000 0.458 212 S N -0.633 115.087 115.700 0.034 0.000 2.524 212 S HA 0.123 4.577 4.470 -0.027 0.000 0.216 212 S C 1.679 176.350 174.600 0.118 0.000 0.987 212 S CA 0.432 58.740 58.200 0.180 0.000 0.909 212 S CB -0.579 62.802 63.200 0.301 0.000 0.781 212 S HN 0.438 nan 8.310 nan 0.000 0.521 213 L N 0.958 122.211 121.223 0.051 0.000 2.021 213 L HA -0.141 4.183 4.340 -0.027 0.000 0.215 213 L C 2.573 179.418 176.870 -0.042 0.000 1.074 213 L CA 1.611 56.466 54.840 0.025 0.000 0.760 213 L CB -0.813 41.258 42.059 0.020 0.000 0.889 213 L HN 0.340 nan 8.230 nan 0.000 0.433 214 L N -0.582 120.558 121.223 -0.139 0.000 2.093 214 L HA -0.170 4.154 4.340 -0.027 0.000 0.208 214 L C 2.862 179.586 176.870 -0.244 0.000 1.085 214 L CA 1.009 55.730 54.840 -0.198 0.000 0.755 214 L CB -0.657 41.241 42.059 -0.269 0.000 0.904 214 L HN 0.264 nan 8.230 nan 0.000 0.435 215 A N -0.430 122.159 122.820 -0.385 0.000 1.972 215 A HA -0.264 4.040 4.320 -0.027 0.000 0.219 215 A C 2.188 179.759 177.584 -0.022 0.000 1.169 215 A CA 1.775 53.732 52.037 -0.135 0.000 0.635 215 A CB -0.388 18.614 19.000 0.003 0.000 0.810 215 A HN 0.401 nan 8.150 nan 0.000 0.446 216 Q N -0.093 119.693 119.800 -0.022 0.000 2.137 216 Q HA 0.126 4.450 4.340 -0.027 0.000 0.198 216 Q C 1.943 177.932 176.000 -0.018 0.000 0.960 216 Q CA 1.865 57.664 55.803 -0.006 0.000 0.847 216 Q CB -0.628 28.136 28.738 0.044 0.000 0.915 216 Q HN 0.497 nan 8.270 nan 0.000 0.448 217 A N 0.270 123.077 122.820 -0.023 0.000 1.969 217 A HA -0.203 4.101 4.320 -0.027 0.000 0.218 217 A C 2.053 179.603 177.584 -0.056 0.000 1.169 217 A CA 1.543 53.560 52.037 -0.032 0.000 0.635 217 A CB -0.634 18.352 19.000 -0.023 0.000 0.810 217 A HN 0.585 nan 8.150 nan 0.000 0.445 218 Q N -0.575 119.201 119.800 -0.039 0.000 2.119 218 Q HA -0.061 4.263 4.340 -0.027 0.000 0.201 218 Q C 2.149 177.983 176.000 -0.276 0.000 0.972 218 Q CA 1.246 56.994 55.803 -0.093 0.000 0.847 218 Q CB -0.311 28.465 28.738 0.062 0.000 0.903 218 Q HN 0.604 nan 8.270 nan 0.000 0.433 219 A N 0.854 123.575 122.820 -0.165 0.000 1.877 219 A HA -0.133 4.170 4.320 -0.027 0.000 0.216 219 A C 2.281 179.756 177.584 -0.183 0.000 1.186 219 A CA 1.716 53.652 52.037 -0.169 0.000 0.620 219 A CB -1.014 18.017 19.000 0.051 0.000 0.822 219 A HN 0.541 nan 8.150 nan 0.000 0.443 220 A N -0.322 122.424 122.820 -0.122 0.000 1.972 220 A HA -0.144 4.160 4.320 -0.027 0.000 0.219 220 A C 1.851 179.351 177.584 -0.139 0.000 1.169 220 A CA 1.645 53.618 52.037 -0.107 0.000 0.635 220 A CB -0.491 18.464 19.000 -0.075 0.000 0.810 220 A HN 0.638 nan 8.150 nan 0.000 0.446 221 E N -0.875 119.222 120.200 -0.171 0.000 2.268 221 E HA -0.060 4.274 4.350 -0.027 0.000 0.195 221 E C 1.218 177.672 176.600 -0.243 0.000 0.995 221 E CA 0.725 57.019 56.400 -0.176 0.000 0.836 221 E CB -0.068 29.539 29.700 -0.156 0.000 0.763 221 E HN 0.425 nan 8.360 nan 0.000 0.491 222 M N -0.792 118.587 119.600 -0.368 0.000 2.494 222 M HA 0.177 4.641 4.480 -0.027 0.000 0.232 222 M C 1.062 177.218 176.300 -0.240 0.000 1.137 222 M CA 0.476 55.505 55.300 -0.452 0.000 1.012 222 M CB 0.218 32.222 32.600 -0.994 0.000 1.567 222 M HN 0.227 nan 8.290 nan 0.000 0.486 223 G N 0.480 109.181 108.800 -0.166 0.000 2.132 223 G HA2 -0.205 3.739 3.960 -0.027 0.000 0.234 223 G HA3 -0.205 3.739 3.960 -0.027 0.000 0.234 223 G C 0.030 174.900 174.900 -0.051 0.000 0.989 223 G CA -0.021 45.023 45.100 -0.093 0.000 0.676 223 G HN 0.489 nan 8.290 nan 0.000 0.522 224 C N 0.029 119.301 119.300 -0.047 0.000 2.470 224 C HA 0.644 5.088 4.460 -0.027 0.000 0.341 224 C C 1.426 176.395 174.990 -0.034 0.000 1.190 224 C CA -0.391 58.628 59.018 0.002 0.000 1.904 224 C CB 1.650 29.446 27.740 0.092 0.000 2.354 224 C HN 0.412 nan 8.230 nan 0.000 0.509 225 D N -0.053 120.318 120.400 -0.049 0.000 2.137 225 D HA -0.004 4.620 4.640 -0.027 0.000 0.202 225 D C 0.425 176.660 176.300 -0.107 0.000 0.970 225 D CA 1.342 55.281 54.000 -0.101 0.000 0.837 225 D CB 0.248 40.952 40.800 -0.159 0.000 0.981 225 D HN 0.572 nan 8.370 nan 0.000 0.475 226 Q N 0.185 119.936 119.800 -0.082 0.000 2.423 226 Q HA 0.404 4.728 4.340 -0.027 0.000 0.278 226 Q C -0.823 175.164 176.000 -0.022 0.000 1.097 226 Q CA -0.707 55.057 55.803 -0.065 0.000 0.809 226 Q CB 3.119 31.791 28.738 -0.110 0.000 1.391 226 Q HN -0.071 nan 8.270 nan 0.000 0.428 227 V N 1.164 121.036 119.914 -0.070 0.000 2.567 227 V HA 0.508 4.612 4.120 -0.027 0.000 0.289 227 V C -0.766 175.131 176.094 -0.327 0.000 1.049 227 V CA -0.333 61.857 62.300 -0.182 0.000 0.969 227 V CB 1.563 33.164 31.823 -0.369 0.000 0.995 227 V HN 0.534 nan 8.190 nan 0.000 0.471 228 V N 6.248 125.965 119.914 -0.329 0.000 2.604 228 V HA 0.504 4.608 4.120 -0.027 0.000 0.305 228 V C -0.901 175.013 176.094 -0.300 0.000 1.043 228 V CA -0.678 61.488 62.300 -0.222 0.000 0.888 228 V CB 1.947 33.791 31.823 0.035 0.000 0.995 228 V HN 0.995 nan 8.190 nan 0.000 0.429 229 W N 4.731 126.089 121.300 0.098 0.000 2.438 229 W HA 0.739 5.386 4.660 -0.022 0.000 0.324 229 W C -0.365 176.199 176.519 0.074 0.000 1.119 229 W CA -0.502 56.892 57.345 0.080 0.000 1.221 229 W CB 0.850 30.351 29.460 0.069 0.000 1.253 229 W HN 0.280 nan 8.180 nan 0.000 0.555 230 L N 3.244 124.650 121.223 0.305 0.000 2.333 230 L HA 0.314 4.638 4.340 -0.027 0.000 0.269 230 L C 0.443 177.419 176.870 0.177 0.000 1.010 230 L CA -1.327 53.625 54.840 0.185 0.000 0.818 230 L CB 1.098 43.210 42.059 0.089 0.000 1.306 230 L HN 0.476 nan 8.230 nan 0.000 0.430 231 D N 1.579 122.071 120.400 0.153 0.000 2.506 231 D HA -0.071 4.553 4.640 -0.027 0.000 0.234 231 D C 0.731 177.083 176.300 0.087 0.000 1.143 231 D CA 0.095 54.170 54.000 0.126 0.000 0.871 231 D CB 1.749 42.647 40.800 0.163 0.000 1.190 231 D HN 0.656 nan 8.370 nan 0.000 0.459 232 A N 3.457 126.315 122.820 0.062 0.000 2.168 232 A HA -0.062 4.241 4.320 -0.027 0.000 0.215 232 A C 2.008 179.609 177.584 0.027 0.000 1.152 232 A CA 0.404 52.465 52.037 0.040 0.000 0.716 232 A CB -0.255 18.759 19.000 0.024 0.000 0.794 232 A HN 0.639 nan 8.150 nan 0.000 0.465 233 I N -0.399 120.195 120.570 0.039 0.000 2.368 233 I HA -0.051 4.103 4.170 -0.027 0.000 0.238 233 I C 1.915 178.050 176.117 0.030 0.000 1.076 233 I CA 1.188 62.508 61.300 0.034 0.000 1.397 233 I CB -1.489 36.537 38.000 0.043 0.000 1.141 233 I HN 0.393 nan 8.210 nan 0.000 0.430 234 E N 0.571 120.802 120.200 0.053 0.000 2.472 234 E HA 0.091 4.425 4.350 -0.027 0.000 0.196 234 E C -0.093 176.487 176.600 -0.033 0.000 1.033 234 E CA -0.223 56.190 56.400 0.020 0.000 0.886 234 E CB 0.391 30.127 29.700 0.061 0.000 0.944 234 E HN 0.212 nan 8.360 nan 0.000 0.492 235 R N 0.378 120.868 120.500 -0.017 0.000 3.641 235 R HA -0.240 4.083 4.340 -0.027 0.000 0.286 235 R C 0.928 177.175 176.300 -0.088 0.000 1.153 235 R CA 0.814 56.889 56.100 -0.043 0.000 0.775 235 R CB -1.852 28.397 30.300 -0.085 0.000 1.215 235 R HN 0.284 nan 8.270 nan 0.000 0.474 236 R N -0.576 119.834 120.500 -0.150 0.000 2.350 236 R HA 0.118 4.442 4.340 -0.027 0.000 0.199 236 R C -0.121 175.942 176.300 -0.396 0.000 0.876 236 R CA 0.220 56.118 56.100 -0.337 0.000 1.062 236 R CB 0.602 30.557 30.300 -0.574 0.000 1.263 236 R HN 0.112 nan 8.270 nan 0.000 0.641 237 Y N 1.358 121.664 120.300 0.010 0.000 2.336 237 Y HA 0.213 4.749 4.550 -0.024 0.000 0.335 237 Y C 0.211 176.136 175.900 0.042 0.000 1.046 237 Y CA -0.687 57.418 58.100 0.008 0.000 1.198 237 Y CB 1.442 39.895 38.460 -0.012 0.000 1.182 237 Y HN -0.267 nan 8.280 nan 0.000 0.502 238 V N 4.867 124.892 119.914 0.185 0.000 2.585 238 V HA -0.030 4.074 4.120 -0.027 0.000 0.296 238 V C 0.675 176.867 176.094 0.162 0.000 1.035 238 V CA 0.418 62.829 62.300 0.185 0.000 1.084 238 V CB 0.710 32.643 31.823 0.183 0.000 0.953 238 V HN 1.019 nan 8.190 nan 0.000 0.483 239 E N 3.388 123.695 120.200 0.178 0.000 2.629 239 E HA 0.316 4.649 4.350 -0.027 0.000 0.197 239 E C -0.005 176.679 176.600 0.139 0.000 0.955 239 E CA -0.378 56.105 56.400 0.138 0.000 1.191 239 E CB 0.836 30.615 29.700 0.132 0.000 1.175 239 E HN 0.692 nan 8.360 nan 0.000 0.501 240 E N 0.269 120.612 120.200 0.238 0.000 2.408 240 E HA 0.406 4.739 4.350 -0.027 0.000 0.275 240 E C -1.518 175.261 176.600 0.297 0.000 0.935 240 E CA -0.779 55.773 56.400 0.253 0.000 0.775 240 E CB 2.882 32.747 29.700 0.275 0.000 1.277 240 E HN 0.083 nan 8.360 nan 0.000 0.455 241 M N 2.285 122.022 119.600 0.228 0.000 2.066 241 M HA 0.372 4.836 4.480 -0.027 0.000 0.340 241 M C 0.446 176.903 176.300 0.262 0.000 1.053 241 M CA 0.335 55.739 55.300 0.173 0.000 0.983 241 M CB 0.259 32.947 32.600 0.146 0.000 1.520 241 M HN 0.809 nan 8.290 nan 0.000 0.428 242 G N 3.790 112.751 108.800 0.267 0.000 2.622 242 G HA2 -0.325 3.619 3.960 -0.027 0.000 0.307 242 G HA3 -0.325 3.619 3.960 -0.027 0.000 0.307 242 G C 0.431 175.604 174.900 0.454 0.000 1.226 242 G CA 0.176 45.525 45.100 0.414 0.000 0.997 242 G HN 1.105 nan 8.290 nan 0.000 0.551 243 G N -0.430 108.587 108.800 0.362 0.000 3.609 243 G HA2 0.551 4.494 3.960 -0.027 0.000 0.280 243 G HA3 0.551 4.494 3.960 -0.027 0.000 0.280 243 G C 0.322 175.370 174.900 0.248 0.000 1.155 243 G CA 0.381 45.652 45.100 0.285 0.000 0.876 243 G HN 0.515 nan 8.290 nan 0.000 0.535 244 M N 0.192 119.942 119.600 0.250 0.000 2.578 244 M HA 0.310 4.773 4.480 -0.027 0.000 0.321 244 M C -0.311 176.095 176.300 0.176 0.000 1.182 244 M CA -0.667 54.758 55.300 0.208 0.000 0.965 244 M CB 2.073 34.817 32.600 0.240 0.000 1.694 244 M HN -0.017 nan 8.290 nan 0.000 0.461 245 N N 0.822 119.614 118.700 0.154 0.000 2.381 245 N HA 0.629 5.353 4.740 -0.027 0.000 0.254 245 N C -1.390 174.158 175.510 0.063 0.000 1.264 245 N CA -0.351 52.756 53.050 0.094 0.000 0.942 245 N CB 0.859 39.404 38.487 0.095 0.000 1.190 245 N HN 0.403 nan 8.380 nan 0.000 0.495 246 L N 1.057 122.220 121.223 -0.101 0.000 2.381 246 L HA 0.562 4.885 4.340 -0.027 0.000 0.268 246 L C -1.321 175.227 176.870 -0.538 0.000 0.997 246 L CA -0.600 54.077 54.840 -0.271 0.000 0.818 246 L CB 1.297 43.160 42.059 -0.327 0.000 1.310 246 L HN 0.410 nan 8.230 nan 0.000 0.416 247 F N 1.255 120.678 119.950 -0.879 0.000 2.577 247 F HA 0.613 5.123 4.527 -0.027 0.000 0.318 247 F C -0.637 174.576 175.800 -0.979 0.000 1.065 247 F CA -0.496 56.998 58.000 -0.843 0.000 0.929 247 F CB 1.946 40.217 39.000 -1.215 0.000 1.237 247 F HN 0.059 nan 8.300 nan 0.000 0.468 248 F N 1.740 121.612 119.950 -0.130 0.000 2.493 248 F HA 0.601 5.111 4.527 -0.030 0.000 0.329 248 F C -0.563 175.321 175.800 0.139 0.000 1.126 248 F CA -1.161 56.799 58.000 -0.067 0.000 0.937 248 F CB 1.653 40.622 39.000 -0.052 0.000 1.146 248 F HN -0.037 nan 8.300 nan 0.000 0.442 249 V N 4.394 124.432 119.914 0.206 0.000 2.370 249 V HA 0.325 4.429 4.120 -0.027 0.000 0.279 249 V C -0.489 175.722 176.094 0.195 0.000 1.029 249 V CA -0.733 61.701 62.300 0.223 0.000 0.870 249 V CB 0.804 32.701 31.823 0.123 0.000 0.984 249 V HN 0.522 nan 8.190 nan 0.000 0.451 250 F N 3.679 123.668 119.950 0.064 0.000 2.411 250 F HA 0.710 5.221 4.527 -0.027 0.000 0.352 250 F C 1.034 176.864 175.800 0.050 0.000 1.123 250 F CA 0.468 58.506 58.000 0.062 0.000 1.044 250 F CB 1.616 40.646 39.000 0.051 0.000 1.135 250 F HN 0.844 nan 8.300 nan 0.000 0.461 251 G N 1.910 110.819 108.800 0.182 0.000 2.542 251 G HA2 0.058 4.002 3.960 -0.027 0.000 0.235 251 G HA3 0.058 4.002 3.960 -0.027 0.000 0.235 251 G C -0.629 174.334 174.900 0.105 0.000 1.286 251 G CA -0.234 44.948 45.100 0.137 0.000 0.904 251 G HN 0.968 nan 8.290 nan 0.000 0.577 252 S N -2.133 113.632 115.700 0.107 0.000 2.643 252 S HA 0.773 5.227 4.470 -0.027 0.000 0.266 252 S C 0.533 175.221 174.600 0.146 0.000 1.130 252 S CA 1.267 59.528 58.200 0.102 0.000 0.817 252 S CB 0.827 64.077 63.200 0.083 0.000 1.107 252 S HN 3.165 nan 8.310 nan 0.000 0.471 253 G N 0.838 109.742 108.800 0.172 0.000 2.693 253 G HA2 0.027 3.971 3.960 -0.027 0.000 0.226 253 G HA3 0.027 3.971 3.960 -0.027 0.000 0.226 253 G C 0.855 175.953 174.900 0.331 0.000 1.354 253 G CA 0.220 45.436 45.100 0.194 0.000 0.873 253 G HN 1.836 nan 8.290 nan 0.000 0.562 254 G N -0.555 108.368 108.800 0.205 0.000 2.559 254 G HA2 0.259 4.203 3.960 -0.027 0.000 0.216 254 G HA3 0.259 4.203 3.960 -0.027 0.000 0.216 254 G C 1.775 176.797 174.900 0.203 0.000 1.126 254 G CA 1.889 47.066 45.100 0.128 0.000 0.778 254 G HN 1.977 nan 8.290 nan 0.000 0.543 255 S N -0.552 115.283 115.700 0.225 0.000 2.556 255 S HA 0.622 5.075 4.470 -0.027 0.000 0.216 255 S C 1.182 175.923 174.600 0.235 0.000 0.970 255 S CA 0.311 58.628 58.200 0.194 0.000 0.912 255 S CB 0.319 63.593 63.200 0.123 0.000 0.790 255 S HN 0.491 nan 8.310 nan 0.000 0.504 256 A N 1.863 124.864 122.820 0.301 0.000 2.483 256 A HA 0.499 4.802 4.320 -0.027 0.000 0.238 256 A C 0.394 178.073 177.584 0.158 0.000 1.070 256 A CA -0.248 51.892 52.037 0.170 0.000 0.770 256 A CB 0.130 19.133 19.000 0.005 0.000 1.008 256 A HN 0.614 nan 8.150 nan 0.000 0.497 257 R N 0.607 121.186 120.500 0.131 0.000 2.532 257 R HA 0.635 4.959 4.340 -0.027 0.000 0.295 257 R C -1.624 174.747 176.300 0.118 0.000 0.968 257 R CA -0.658 55.504 56.100 0.102 0.000 0.916 257 R CB 0.989 31.304 30.300 0.025 0.000 1.124 257 R HN 0.587 nan 8.270 nan 0.000 0.463 258 L N 4.138 125.422 121.223 0.101 0.000 2.325 258 L HA 0.476 4.800 4.340 -0.027 0.000 0.281 258 L C -1.303 175.658 176.870 0.151 0.000 1.004 258 L CA -0.497 54.450 54.840 0.178 0.000 0.823 258 L CB 2.050 44.230 42.059 0.202 0.000 1.236 258 L HN 0.356 nan 8.230 nan 0.000 0.415 259 V N 3.060 123.102 119.914 0.212 0.000 2.604 259 V HA 0.752 4.856 4.120 -0.027 0.000 0.305 259 V C -0.251 175.894 176.094 0.085 0.000 1.043 259 V CA -0.486 61.870 62.300 0.093 0.000 0.888 259 V CB 2.063 33.898 31.823 0.019 0.000 0.995 259 V HN 0.773 nan 8.190 nan 0.000 0.429 260 T N 5.563 120.046 114.554 -0.119 0.000 2.956 260 T HA 0.526 4.860 4.350 -0.027 0.000 0.312 260 T C -3.024 171.544 174.700 -0.221 0.000 1.151 260 T CA -1.632 60.263 62.100 -0.342 0.000 1.024 260 T CB 2.320 70.563 68.868 -1.042 0.000 1.140 260 T HN 0.381 nan 8.240 nan 0.000 0.473 261 P HA 0.078 nan 4.420 nan 0.000 0.264 261 P C -0.226 176.997 177.300 -0.129 0.000 1.183 261 P CA -0.013 63.017 63.100 -0.116 0.000 0.763 261 P CB 0.383 32.048 31.700 -0.059 0.000 0.807 262 E N 4.599 124.731 120.200 -0.112 0.000 2.371 262 E HA 0.054 4.388 4.350 -0.027 0.000 0.257 262 E C -0.583 175.971 176.600 -0.076 0.000 1.134 262 E CA -0.321 56.023 56.400 -0.095 0.000 0.919 262 E CB 0.352 29.995 29.700 -0.094 0.000 1.025 262 E HN 0.340 nan 8.360 nan 0.000 0.438 263 L N 3.326 124.513 121.223 -0.060 0.000 2.448 263 L HA 0.026 4.349 4.340 -0.027 0.000 0.278 263 L C 1.358 178.199 176.870 -0.047 0.000 1.201 263 L CA -0.238 54.574 54.840 -0.046 0.000 1.036 263 L CB -0.211 41.827 42.059 -0.035 0.000 1.325 263 L HN 0.500 nan 8.230 nan 0.000 0.441 264 S N 2.148 117.819 115.700 -0.049 0.000 2.374 264 S HA -0.151 4.302 4.470 -0.027 0.000 0.227 264 S C 1.632 176.208 174.600 -0.040 0.000 1.037 264 S CA 1.591 59.762 58.200 -0.049 0.000 1.024 264 S CB -0.019 63.156 63.200 -0.042 0.000 0.861 264 S HN 1.014 nan 8.310 nan 0.000 0.456 265 G N -0.509 108.270 108.800 -0.035 0.000 2.738 265 G HA2 -0.160 3.784 3.960 -0.027 0.000 0.195 265 G HA3 -0.160 3.784 3.960 -0.027 0.000 0.195 265 G C 0.801 175.683 174.900 -0.031 0.000 1.001 265 G CA 0.523 45.604 45.100 -0.032 0.000 0.759 265 G HN 0.742 nan 8.290 nan 0.000 0.494 266 S N -0.583 115.098 115.700 -0.031 0.000 2.559 266 S HA 0.619 5.073 4.470 -0.027 0.000 0.226 266 S C 0.398 174.976 174.600 -0.038 0.000 1.000 266 S CA -0.044 58.136 58.200 -0.034 0.000 0.948 266 S CB 0.743 63.923 63.200 -0.034 0.000 0.870 266 S HN 0.691 nan 8.310 nan 0.000 0.497 267 L N 2.907 124.113 121.223 -0.029 0.000 2.312 267 L HA 0.453 4.777 4.340 -0.027 0.000 0.281 267 L C -0.156 176.704 176.870 -0.017 0.000 1.070 267 L CA -0.856 53.971 54.840 -0.022 0.000 0.805 267 L CB 1.217 43.264 42.059 -0.020 0.000 1.174 267 L HN 0.262 nan 8.230 nan 0.000 0.434 268 L N 7.557 128.777 121.223 -0.006 0.000 2.477 268 L HA 0.274 4.598 4.340 -0.027 0.000 0.272 268 L C -2.087 174.790 176.870 0.012 0.000 1.157 268 L CA -1.152 53.693 54.840 0.008 0.000 0.889 268 L CB 0.691 42.769 42.059 0.031 0.000 1.158 268 L HN 0.554 nan 8.230 nan 0.000 0.473 269 P HA 0.139 nan 4.420 nan 0.000 0.252 269 P C 0.138 177.449 177.300 0.018 0.000 1.727 269 P CA -0.242 62.859 63.100 0.003 0.000 1.134 269 P CB 0.266 31.958 31.700 -0.013 0.000 1.876 270 G N 2.508 111.334 108.800 0.044 0.000 2.432 270 G HA2 0.028 3.972 3.960 -0.027 0.000 0.239 270 G HA3 0.028 3.972 3.960 -0.027 0.000 0.239 270 G C 1.018 175.955 174.900 0.062 0.000 1.291 270 G CA -0.390 44.751 45.100 0.069 0.000 0.863 270 G HN 0.238 nan 8.290 nan 0.000 0.560 271 I N 1.919 122.524 120.570 0.059 0.000 2.333 271 I HA -0.095 4.059 4.170 -0.027 0.000 0.246 271 I C 2.841 179.001 176.117 0.072 0.000 1.106 271 I CA 1.223 62.541 61.300 0.029 0.000 1.411 271 I CB -1.394 36.624 38.000 0.030 0.000 1.082 271 I HN 0.443 nan 8.210 nan 0.000 0.420 272 T N 0.950 115.584 114.554 0.133 0.000 2.788 272 T HA -0.198 4.136 4.350 -0.027 0.000 0.268 272 T C 2.039 176.824 174.700 0.141 0.000 1.044 272 T CA 1.362 63.538 62.100 0.127 0.000 1.139 272 T CB -0.258 68.676 68.868 0.110 0.000 0.867 272 T HN 0.300 nan 8.240 nan 0.000 0.454 273 R N 1.170 121.796 120.500 0.210 0.000 2.073 273 R HA -0.170 4.154 4.340 -0.027 0.000 0.234 273 R C 2.201 178.677 176.300 0.293 0.000 1.134 273 R CA 2.241 58.561 56.100 0.367 0.000 0.952 273 R CB -0.507 29.955 30.300 0.270 0.000 0.850 273 R HN 0.404 nan 8.270 nan 0.000 0.433 274 D N -0.363 120.124 120.400 0.144 0.000 2.117 274 D HA -0.116 4.507 4.640 -0.027 0.000 0.197 274 D C 1.630 177.968 176.300 0.064 0.000 0.987 274 D CA 1.870 55.924 54.000 0.090 0.000 0.829 274 D CB 0.085 40.895 40.800 0.016 0.000 0.961 274 D HN 0.214 nan 8.370 nan 0.000 0.460 275 S N -0.406 115.271 115.700 -0.038 0.000 2.368 275 S HA -0.077 4.377 4.470 -0.027 0.000 0.224 275 S C 2.062 176.714 174.600 0.085 0.000 1.029 275 S CA 0.580 58.677 58.200 -0.171 0.000 0.988 275 S CB -0.312 62.672 63.200 -0.361 0.000 0.838 275 S HN 0.313 nan 8.310 nan 0.000 0.462 276 L N 1.007 122.274 121.223 0.073 0.000 2.131 276 L HA -0.070 4.254 4.340 -0.027 0.000 0.210 276 L C 2.218 179.152 176.870 0.106 0.000 1.092 276 L CA 0.874 55.732 54.840 0.030 0.000 0.759 276 L CB -0.546 41.389 42.059 -0.207 0.000 0.903 276 L HN 0.287 nan 8.230 nan 0.000 0.435 277 L N -0.643 120.708 121.223 0.213 0.000 2.046 277 L HA -0.237 4.087 4.340 -0.027 0.000 0.208 277 L C 2.682 179.680 176.870 0.213 0.000 1.077 277 L CA 1.071 56.069 54.840 0.264 0.000 0.747 277 L CB -0.319 41.903 42.059 0.272 0.000 0.896 277 L HN 0.293 nan 8.230 nan 0.000 0.432 278 Q N 0.313 120.239 119.800 0.211 0.000 2.079 278 Q HA -0.146 4.178 4.340 -0.027 0.000 0.200 278 Q C 2.137 178.277 176.000 0.233 0.000 0.974 278 Q CA 1.589 57.509 55.803 0.195 0.000 0.840 278 Q CB -0.214 28.640 28.738 0.193 0.000 0.898 278 Q HN 0.435 nan 8.270 nan 0.000 0.430 279 L N -0.282 121.120 121.223 0.299 0.000 2.056 279 L HA -0.120 4.203 4.340 -0.027 0.000 0.207 279 L C 2.375 179.383 176.870 0.230 0.000 1.078 279 L CA 1.018 56.025 54.840 0.278 0.000 0.749 279 L CB -0.760 41.468 42.059 0.283 0.000 0.901 279 L HN 0.330 nan 8.230 nan 0.000 0.433 280 A N -0.454 122.520 122.820 0.256 0.000 1.908 280 A HA -0.213 4.091 4.320 -0.027 0.000 0.218 280 A C 2.346 180.109 177.584 0.299 0.000 1.181 280 A CA 2.408 54.675 52.037 0.383 0.000 0.627 280 A CB -0.894 18.307 19.000 0.334 0.000 0.818 280 A HN 0.376 nan 8.150 nan 0.000 0.445 281 T N 0.171 114.852 114.554 0.211 0.000 2.777 281 T HA -0.110 4.223 4.350 -0.027 0.000 0.266 281 T C 1.478 176.229 174.700 0.084 0.000 1.040 281 T CA 1.455 63.641 62.100 0.143 0.000 1.141 281 T CB -0.419 68.527 68.868 0.129 0.000 0.868 281 T HN 0.468 nan 8.240 nan 0.000 0.444 282 D N 1.605 122.068 120.400 0.105 0.000 2.149 282 D HA -0.036 4.588 4.640 -0.027 0.000 0.198 282 D C 2.116 178.396 176.300 -0.033 0.000 0.990 282 D CA 1.141 55.176 54.000 0.060 0.000 0.839 282 D CB -0.343 40.524 40.800 0.111 0.000 0.948 282 D HN 0.433 nan 8.370 nan 0.000 0.460 283 A N -0.519 122.257 122.820 -0.073 0.000 2.206 283 A HA 0.364 4.667 4.320 -0.027 0.000 0.211 283 A C 1.826 179.159 177.584 -0.419 0.000 1.158 283 A CA 1.309 53.183 52.037 -0.272 0.000 0.761 283 A CB -0.132 18.645 19.000 -0.373 0.000 0.801 283 A HN 0.290 nan 8.150 nan 0.000 0.473 284 G N -2.288 106.369 108.800 -0.239 0.000 2.176 284 G HA2 -0.210 3.734 3.960 -0.027 0.000 0.232 284 G HA3 -0.210 3.734 3.960 -0.027 0.000 0.232 284 G C -0.063 174.765 174.900 -0.121 0.000 0.986 284 G CA -0.008 44.982 45.100 -0.184 0.000 0.643 284 G HN 0.271 nan 8.290 nan 0.000 0.522 285 F N 1.715 121.697 119.950 0.053 0.000 2.429 285 F HA 0.648 5.158 4.527 -0.028 0.000 0.348 285 F C 1.014 176.853 175.800 0.065 0.000 1.109 285 F CA -0.468 57.571 58.000 0.065 0.000 1.232 285 F CB 0.992 40.043 39.000 0.085 0.000 1.157 285 F HN 0.325 nan 8.300 nan 0.000 0.564 286 A N 2.692 125.676 122.820 0.273 0.000 2.363 286 A HA 0.650 4.953 4.320 -0.027 0.000 0.270 286 A C -0.485 177.189 177.584 0.151 0.000 1.121 286 A CA -0.494 51.637 52.037 0.156 0.000 0.800 286 A CB 0.317 19.375 19.000 0.098 0.000 1.052 286 A HN 0.764 nan 8.150 nan 0.000 0.493 287 V N -0.094 119.892 119.914 0.121 0.000 2.919 287 V HA 0.899 5.003 4.120 -0.027 0.000 0.316 287 V C -0.477 175.647 176.094 0.052 0.000 1.077 287 V CA -0.687 61.685 62.300 0.119 0.000 0.977 287 V CB 1.678 33.599 31.823 0.163 0.000 1.039 287 V HN 0.996 nan 8.190 nan 0.000 0.441 288 E N 0.839 121.055 120.200 0.026 0.000 2.307 288 E HA 0.381 4.715 4.350 -0.027 0.000 0.280 288 E C -1.334 175.236 176.600 -0.051 0.000 0.900 288 E CA -0.437 55.943 56.400 -0.034 0.000 0.790 288 E CB 2.112 31.753 29.700 -0.098 0.000 1.261 288 E HN 0.897 nan 8.360 nan 0.000 0.405 289 E N 5.140 125.307 120.200 -0.055 0.000 2.063 289 E HA 0.336 4.669 4.350 -0.027 0.000 0.265 289 E C -0.246 176.296 176.600 -0.096 0.000 0.919 289 E CA -0.358 55.994 56.400 -0.079 0.000 0.756 289 E CB 1.093 30.757 29.700 -0.059 0.000 1.120 289 E HN 0.463 nan 8.360 nan 0.000 0.414 290 R N 1.202 121.631 120.500 -0.118 0.000 2.844 290 R HA 0.484 4.808 4.340 -0.027 0.000 0.264 290 R C -0.908 175.299 176.300 -0.156 0.000 1.077 290 R CA -1.095 54.924 56.100 -0.135 0.000 0.953 290 R CB 1.156 31.378 30.300 -0.132 0.000 1.272 290 R HN -0.002 nan 8.270 nan 0.000 0.447 291 K N 0.532 120.811 120.400 -0.202 0.000 2.144 291 K HA 0.499 4.803 4.320 -0.027 0.000 0.270 291 K C -0.721 175.830 176.600 -0.082 0.000 1.005 291 K CA -0.550 55.589 56.287 -0.247 0.000 0.932 291 K CB 1.309 33.401 32.500 -0.681 0.000 1.021 291 K HN 0.496 nan 8.250 nan 0.000 0.462 292 I N 2.364 122.971 120.570 0.062 0.000 2.610 292 I HA 0.149 4.303 4.170 -0.027 0.000 0.289 292 I C -1.481 174.699 176.117 0.105 0.000 1.163 292 I CA -0.662 60.639 61.300 0.003 0.000 1.044 292 I CB 1.527 39.317 38.000 -0.349 0.000 1.251 292 I HN 0.728 nan 8.210 nan 0.000 0.424 293 D N 5.911 126.352 120.400 0.068 0.000 2.478 293 D HA 0.257 4.880 4.640 -0.027 0.000 0.263 293 D C 0.938 177.240 176.300 0.005 0.000 1.153 293 D CA -0.583 53.371 54.000 -0.077 0.000 1.038 293 D CB 1.227 41.833 40.800 -0.323 0.000 1.120 293 D HN 0.228 nan 8.370 nan 0.000 0.564 294 V N 0.139 120.036 119.914 -0.028 0.000 2.407 294 V HA -0.230 3.873 4.120 -0.027 0.000 0.248 294 V C 2.014 178.070 176.094 -0.062 0.000 1.055 294 V CA 2.278 64.566 62.300 -0.019 0.000 1.049 294 V CB -0.831 30.840 31.823 -0.252 0.000 0.662 294 V HN 0.750 nan 8.190 nan 0.000 0.455 295 D N 0.126 120.474 120.400 -0.086 0.000 2.097 295 D HA -0.262 4.362 4.640 -0.027 0.000 0.195 295 D C 2.170 178.430 176.300 -0.067 0.000 0.989 295 D CA 1.855 55.804 54.000 -0.084 0.000 0.827 295 D CB 0.136 40.895 40.800 -0.068 0.000 0.966 295 D HN 0.640 nan 8.370 nan 0.000 0.456 296 E N -0.676 119.508 120.200 -0.025 0.000 2.077 296 E HA -0.191 4.143 4.350 -0.027 0.000 0.193 296 E C 2.110 178.722 176.600 0.021 0.000 0.989 296 E CA 0.848 57.246 56.400 -0.004 0.000 0.800 296 E CB -0.384 29.322 29.700 0.011 0.000 0.746 296 E HN 0.349 nan 8.360 nan 0.000 0.452 297 W N 2.057 123.243 121.300 -0.190 0.000 2.332 297 W HA -0.234 4.411 4.660 -0.024 0.000 0.321 297 W C 2.284 178.597 176.519 -0.343 0.000 1.219 297 W CA 2.055 59.301 57.345 -0.165 0.000 1.277 297 W CB -1.066 28.393 29.460 -0.001 0.000 1.161 297 W HN 0.214 nan 8.180 nan 0.000 0.476 298 Q N 0.338 119.845 119.800 -0.488 0.000 2.084 298 Q HA -0.247 4.077 4.340 -0.027 0.000 0.202 298 Q C 2.441 178.047 176.000 -0.657 0.000 0.978 298 Q CA 2.281 57.301 55.803 -1.306 0.000 0.844 298 Q CB -0.349 27.799 28.738 -0.984 0.000 0.898 298 Q HN 0.248 nan 8.270 nan 0.000 0.426 299 K N 0.120 120.329 120.400 -0.318 0.000 2.001 299 K HA -0.137 4.167 4.320 -0.027 0.000 0.208 299 K C 1.973 178.495 176.600 -0.130 0.000 1.048 299 K CA 1.499 57.676 56.287 -0.183 0.000 0.932 299 K CB 0.118 32.556 32.500 -0.104 0.000 0.715 299 K HN 0.073 nan 8.250 nan 0.000 0.437 300 K N -0.179 120.165 120.400 -0.093 0.000 2.217 300 K HA -0.052 4.252 4.320 -0.027 0.000 0.202 300 K C 2.052 178.611 176.600 -0.068 0.000 1.051 300 K CA 0.884 57.131 56.287 -0.066 0.000 0.952 300 K CB 0.025 32.483 32.500 -0.071 0.000 0.736 300 K HN 0.156 nan 8.250 nan 0.000 0.453 301 A N 1.409 124.192 122.820 -0.062 0.000 1.873 301 A HA -0.072 4.232 4.320 -0.027 0.000 0.215 301 A C 2.446 180.025 177.584 -0.008 0.000 1.186 301 A CA 1.837 53.889 52.037 0.025 0.000 0.616 301 A CB -1.179 17.896 19.000 0.124 0.000 0.823 301 A HN 0.390 nan 8.150 nan 0.000 0.442 302 G N -0.576 108.165 108.800 -0.098 0.000 2.422 302 G HA2 0.023 3.966 3.960 -0.027 0.000 0.218 302 G HA3 0.023 3.966 3.960 -0.027 0.000 0.218 302 G C 1.673 176.559 174.900 -0.023 0.000 1.146 302 G CA 1.368 46.437 45.100 -0.053 0.000 0.769 302 G HN 0.807 nan 8.290 nan 0.000 0.547 303 A N -0.321 122.479 122.820 -0.034 0.000 2.015 303 A HA 0.378 4.681 4.320 -0.027 0.000 0.219 303 A C 2.229 179.816 177.584 0.005 0.000 1.163 303 A CA 1.811 53.840 52.037 -0.012 0.000 0.646 303 A CB -0.490 18.503 19.000 -0.013 0.000 0.806 303 A HN 1.660 nan 8.150 nan 0.000 0.448 304 G N -1.373 107.431 108.800 0.006 0.000 2.179 304 G HA2 -0.258 3.686 3.960 -0.027 0.000 0.220 304 G HA3 -0.258 3.686 3.960 -0.027 0.000 0.220 304 G C 0.724 175.632 174.900 0.014 0.000 0.990 304 G CA 0.907 46.019 45.100 0.020 0.000 0.646 304 G HN 0.564 nan 8.290 nan 0.000 0.517 305 E N -0.169 120.029 120.200 -0.004 0.000 2.028 305 E HA 0.133 4.466 4.350 -0.027 0.000 0.190 305 E C 1.138 177.675 176.600 -0.104 0.000 0.984 305 E CA 0.277 56.675 56.400 -0.002 0.000 0.800 305 E CB -0.043 29.675 29.700 0.031 0.000 0.758 305 E HN 0.563 nan 8.360 nan 0.000 0.448 306 I N 2.571 123.003 120.570 -0.230 0.000 2.389 306 I HA -0.029 4.125 4.170 -0.027 0.000 0.295 306 I C 1.156 177.240 176.117 -0.055 0.000 1.117 306 I CA 0.013 61.118 61.300 -0.324 0.000 1.317 306 I CB 0.993 38.812 38.000 -0.301 0.000 1.431 306 I HN 0.255 nan 8.210 nan 0.000 0.521 307 T N 1.650 116.196 114.554 -0.015 0.000 3.054 307 T HA 0.179 4.513 4.350 -0.027 0.000 0.259 307 T C 0.522 175.271 174.700 0.081 0.000 1.092 307 T CA 0.274 62.403 62.100 0.048 0.000 1.121 307 T CB 0.134 69.034 68.868 0.053 0.000 0.912 307 T HN 0.595 nan 8.240 nan 0.000 0.489 308 E N -0.368 119.884 120.200 0.087 0.000 2.430 308 E HA 0.679 5.013 4.350 -0.027 0.000 0.279 308 E C -1.948 174.709 176.600 0.094 0.000 1.003 308 E CA -1.185 55.287 56.400 0.120 0.000 0.801 308 E CB 2.723 32.506 29.700 0.139 0.000 1.313 308 E HN -0.018 nan 8.360 nan 0.000 0.459 309 V N 1.480 121.449 119.914 0.091 0.000 2.851 309 V HA 0.616 4.720 4.120 -0.027 0.000 0.307 309 V C -1.397 174.726 176.094 0.048 0.000 1.129 309 V CA -0.913 61.321 62.300 -0.111 0.000 0.932 309 V CB 1.337 33.100 31.823 -0.099 0.000 1.024 309 V HN 0.705 nan 8.190 nan 0.000 0.426 310 F N 1.940 121.818 119.950 -0.120 0.000 2.631 310 F HA 1.002 5.512 4.527 -0.027 0.000 0.308 310 F C -0.300 175.507 175.800 0.012 0.000 1.097 310 F CA -1.023 56.962 58.000 -0.025 0.000 0.952 310 F CB 1.490 40.487 39.000 -0.004 0.000 1.307 310 F HN 0.663 nan 8.300 nan 0.000 0.450 311 A N 1.006 124.019 122.820 0.322 0.000 2.311 311 A HA 0.881 5.184 4.320 -0.027 0.000 0.334 311 A C -0.683 177.140 177.584 0.399 0.000 1.139 311 A CA -0.226 51.971 52.037 0.268 0.000 0.830 311 A CB 0.888 20.034 19.000 0.244 0.000 1.234 311 A HN 1.741 nan 8.150 nan 0.000 0.483 312 C N -0.583 118.915 119.300 0.330 0.000 2.888 312 C HA 1.034 5.478 4.460 -0.027 0.000 0.308 312 C C 0.054 175.154 174.990 0.184 0.000 1.213 312 C CA 0.101 59.284 59.018 0.276 0.000 1.461 312 C CB 0.957 28.904 27.740 0.345 0.000 1.934 312 C HN 2.001 nan 8.230 nan 0.000 0.474 313 G N 1.200 110.062 108.800 0.104 0.000 2.523 313 G HA2 0.513 4.457 3.960 -0.027 0.000 0.291 313 G HA3 0.513 4.457 3.960 -0.027 0.000 0.291 313 G C -0.023 174.884 174.900 0.012 0.000 1.450 313 G CA 0.299 45.434 45.100 0.058 0.000 0.790 313 G HN 0.784 nan 8.290 nan 0.000 0.496 314 T N 0.982 115.561 114.554 0.041 0.000 2.652 314 T HA -0.087 4.247 4.350 -0.027 0.000 0.267 314 T C 2.816 177.520 174.700 0.007 0.000 1.039 314 T CA 2.898 65.050 62.100 0.087 0.000 1.153 314 T CB -0.472 68.522 68.868 0.210 0.000 0.863 314 T HN 0.952 nan 8.240 nan 0.000 0.428 315 A N 1.303 124.011 122.820 -0.186 0.000 1.865 315 A HA 0.116 4.420 4.320 -0.027 0.000 0.217 315 A C 2.500 179.875 177.584 -0.348 0.000 1.191 315 A CA 2.051 53.818 52.037 -0.449 0.000 0.623 315 A CB -1.018 17.197 19.000 -1.309 0.000 0.826 315 A HN 0.537 nan 8.150 nan 0.000 0.444 316 A N -2.361 120.235 122.820 -0.374 0.000 2.147 316 A HA 0.425 4.729 4.320 -0.027 0.000 0.211 316 A C 1.494 179.033 177.584 -0.075 0.000 1.160 316 A CA 1.171 53.075 52.037 -0.222 0.000 0.781 316 A CB -0.275 18.531 19.000 -0.323 0.000 0.842 316 A HN 1.073 nan 8.150 nan 0.000 0.475 317 V N -1.610 118.270 119.914 -0.057 0.000 0.648 317 V HA -0.291 3.813 4.120 -0.027 0.000 0.092 317 V C 0.246 176.344 176.094 0.006 0.000 1.340 317 V CA 1.798 64.082 62.300 -0.026 0.000 3.233 317 V CB -1.420 30.384 31.823 -0.031 0.000 0.475 317 V HN 0.465 nan 8.190 nan 0.000 0.473 318 I N 0.828 121.399 120.570 0.001 0.000 2.533 318 I HA 0.621 4.775 4.170 -0.027 0.000 0.290 318 I C -0.351 175.819 176.117 0.087 0.000 1.056 318 I CA 0.184 61.495 61.300 0.019 0.000 1.057 318 I CB 1.673 39.563 38.000 -0.183 0.000 1.240 318 I HN 0.542 nan 8.210 nan 0.000 0.423 319 T N 7.032 121.707 114.554 0.202 0.000 2.847 319 T HA 0.431 4.764 4.350 -0.027 0.000 0.291 319 T C -2.649 172.186 174.700 0.225 0.000 0.998 319 T CA -1.337 60.913 62.100 0.251 0.000 0.967 319 T CB 2.088 71.224 68.868 0.447 0.000 0.954 319 T HN 0.201 nan 8.240 nan 0.000 0.441 320 P HA 0.306 nan 4.420 nan 0.000 0.271 320 P C -0.918 176.460 177.300 0.130 0.000 1.218 320 P CA -0.462 62.730 63.100 0.153 0.000 0.780 320 P CB 0.620 32.378 31.700 0.097 0.000 0.901 321 V N 2.548 122.544 119.914 0.136 0.000 2.409 321 V HA 0.211 4.314 4.120 -0.027 0.000 0.291 321 V C 1.017 177.183 176.094 0.119 0.000 1.020 321 V CA 0.185 62.553 62.300 0.112 0.000 0.848 321 V CB 1.192 33.092 31.823 0.128 0.000 0.990 321 V HN 0.703 nan 8.190 nan 0.000 0.430 322 S N 2.587 118.343 115.700 0.092 0.000 2.524 322 S HA 0.236 4.690 4.470 -0.027 0.000 0.222 322 S C 0.300 174.962 174.600 0.103 0.000 1.040 322 S CA 0.052 58.310 58.200 0.098 0.000 0.915 322 S CB 0.119 63.365 63.200 0.076 0.000 0.831 322 S HN 0.769 nan 8.310 nan 0.000 0.492 323 H N 0.163 119.183 119.070 -0.083 0.000 2.806 323 H HA 0.741 5.281 4.556 -0.027 0.000 0.367 323 H C -1.655 173.486 175.328 -0.312 0.000 1.136 323 H CA -0.534 55.401 56.048 -0.189 0.000 1.178 323 H CB 2.084 31.770 29.762 -0.127 0.000 1.718 323 H HN 0.078 nan 8.280 nan 0.000 0.540 324 V N 4.539 123.802 119.914 -1.086 0.000 2.656 324 V HA 0.456 4.560 4.120 -0.027 0.000 0.307 324 V C -0.495 175.069 176.094 -0.883 0.000 1.051 324 V CA -0.906 60.754 62.300 -1.067 0.000 0.893 324 V CB 1.738 32.428 31.823 -1.889 0.000 0.999 324 V HN 0.717 nan 8.190 nan 0.000 0.426 325 K N 3.056 123.211 120.400 -0.409 0.000 2.501 325 K HA 0.745 5.049 4.320 -0.027 0.000 0.252 325 K C -1.339 175.163 176.600 -0.164 0.000 0.934 325 K CA -0.622 55.579 56.287 -0.143 0.000 0.797 325 K CB 2.053 34.646 32.500 0.154 0.000 1.270 325 K HN 1.125 nan 8.250 nan 0.000 0.431 326 H N -1.097 117.774 119.070 -0.332 0.000 2.960 326 H HA 0.227 4.767 4.556 -0.026 0.000 0.323 326 H C 0.575 175.694 175.328 -0.349 0.000 1.326 326 H CA -0.883 54.726 56.048 -0.731 0.000 1.124 326 H CB 0.675 30.151 29.762 -0.475 0.000 1.853 326 H HN 0.578 nan 8.280 nan 0.000 0.536 327 H N 0.074 118.932 119.070 -0.354 0.000 2.437 327 H HA -0.147 4.393 4.556 -0.027 0.000 0.296 327 H C -0.308 174.916 175.328 -0.173 0.000 1.121 327 H CA 2.279 58.224 56.048 -0.171 0.000 1.255 327 H CB 0.202 29.701 29.762 -0.438 0.000 1.366 327 H HN 0.724 nan 8.280 nan 0.000 0.512 328 D N -0.946 119.384 120.400 -0.117 0.000 2.535 328 D HA 0.288 4.911 4.640 -0.027 0.000 0.229 328 D C 0.607 176.669 176.300 -0.398 0.000 1.238 328 D CA 0.513 54.426 54.000 -0.145 0.000 0.824 328 D CB 1.300 42.186 40.800 0.144 0.000 1.045 328 D HN 0.448 nan 8.370 nan 0.000 0.500 329 G N 0.640 108.855 108.800 -0.975 0.000 2.349 329 G HA2 0.400 4.344 3.960 -0.027 0.000 0.294 329 G HA3 0.400 4.344 3.960 -0.027 0.000 0.294 329 G C -1.906 172.697 174.900 -0.494 0.000 1.380 329 G CA -0.645 44.084 45.100 -0.620 0.000 0.811 329 G HN -0.012 nan 8.290 nan 0.000 0.519 330 E N -1.073 119.055 120.200 -0.121 0.000 2.388 330 E HA 0.597 4.930 4.350 -0.027 0.000 0.289 330 E C -1.701 174.907 176.600 0.014 0.000 0.944 330 E CA -0.907 55.409 56.400 -0.141 0.000 0.792 330 E CB 1.735 31.375 29.700 -0.099 0.000 1.239 330 E HN 1.083 nan 8.360 nan 0.000 0.412 331 F N -0.462 119.288 119.950 -0.333 0.000 2.713 331 F HA 0.644 5.154 4.527 -0.028 0.000 0.311 331 F C -1.229 174.426 175.800 -0.241 0.000 1.141 331 F CA -0.830 57.041 58.000 -0.215 0.000 0.939 331 F CB 1.498 40.393 39.000 -0.176 0.000 1.325 331 F HN 0.125 nan 8.300 nan 0.000 0.453 332 T N 2.390 117.030 114.554 0.143 0.000 2.895 332 T HA 0.626 4.960 4.350 -0.027 0.000 0.283 332 T C -0.728 174.100 174.700 0.212 0.000 1.014 332 T CA -0.335 61.860 62.100 0.159 0.000 1.037 332 T CB 1.540 70.537 68.868 0.216 0.000 1.006 332 T HN 0.471 nan 8.240 nan 0.000 0.468 333 I N 3.264 123.937 120.570 0.172 0.000 2.312 333 I HA 0.493 4.646 4.170 -0.027 0.000 0.291 333 I C 0.971 177.179 176.117 0.151 0.000 1.031 333 I CA 0.395 61.823 61.300 0.214 0.000 1.293 333 I CB -0.351 37.792 38.000 0.239 0.000 1.403 333 I HN 1.013 nan 8.210 nan 0.000 0.484 334 A N 5.870 128.770 122.820 0.134 0.000 5.483 334 A HA -0.316 3.988 4.320 -0.027 0.000 0.309 334 A C 1.250 178.885 177.584 0.084 0.000 1.898 334 A CA 1.490 53.585 52.037 0.096 0.000 0.716 334 A CB -1.499 17.553 19.000 0.088 0.000 1.309 334 A HN 0.831 nan 8.150 nan 0.000 0.380 335 D N 0.631 121.072 120.400 0.069 0.000 2.328 335 D HA 0.387 5.010 4.640 -0.027 0.000 0.226 335 D C 1.289 177.620 176.300 0.052 0.000 1.066 335 D CA 1.337 55.370 54.000 0.055 0.000 0.861 335 D CB -0.554 40.272 40.800 0.043 0.000 0.912 335 D HN 2.337 nan 8.370 nan 0.000 0.521 336 G N -0.179 108.661 108.800 0.066 0.000 2.162 336 G HA2 -0.267 3.676 3.960 -0.027 0.000 0.260 336 G HA3 -0.267 3.676 3.960 -0.027 0.000 0.260 336 G C 0.133 175.061 174.900 0.046 0.000 0.976 336 G CA 0.140 45.275 45.100 0.058 0.000 0.655 336 G HN 0.412 nan 8.290 nan 0.000 0.533 337 Q N -0.215 119.614 119.800 0.049 0.000 2.241 337 Q HA 0.520 4.843 4.340 -0.027 0.000 0.262 337 Q C -2.518 173.512 176.000 0.050 0.000 1.014 337 Q CA -1.917 53.911 55.803 0.041 0.000 0.885 337 Q CB 0.923 29.681 28.738 0.034 0.000 1.311 337 Q HN 0.136 nan 8.270 nan 0.000 0.461 338 P HA 0.060 nan 4.420 nan 0.000 0.264 338 P C -0.234 177.091 177.300 0.042 0.000 1.193 338 P CA 0.257 63.383 63.100 0.043 0.000 0.763 338 P CB 0.340 32.057 31.700 0.028 0.000 0.810 339 G N 2.203 111.034 108.800 0.052 0.000 2.507 339 G HA2 0.050 3.994 3.960 -0.027 0.000 0.271 339 G HA3 0.050 3.994 3.960 -0.027 0.000 0.271 339 G C 0.663 175.579 174.900 0.027 0.000 1.189 339 G CA -0.399 44.731 45.100 0.050 0.000 0.859 339 G HN 0.471 nan 8.290 nan 0.000 0.542 340 E N 0.064 120.284 120.200 0.033 0.000 2.033 340 E HA -0.202 4.131 4.350 -0.027 0.000 0.199 340 E C 2.440 179.050 176.600 0.016 0.000 1.011 340 E CA 1.181 57.600 56.400 0.031 0.000 0.815 340 E CB -0.100 29.630 29.700 0.050 0.000 0.755 340 E HN 0.417 nan 8.360 nan 0.000 0.451 341 I N 1.279 121.853 120.570 0.007 0.000 2.163 341 I HA -0.235 3.918 4.170 -0.027 0.000 0.243 341 I C 2.393 178.448 176.117 -0.103 0.000 1.085 341 I CA 1.480 62.757 61.300 -0.038 0.000 1.347 341 I CB -1.775 36.157 38.000 -0.113 0.000 1.044 341 I HN 0.146 nan 8.210 nan 0.000 0.408 342 T N 1.372 115.858 114.554 -0.113 0.000 2.635 342 T HA -0.201 4.133 4.350 -0.027 0.000 0.267 342 T C 1.931 176.448 174.700 -0.305 0.000 1.040 342 T CA 1.528 63.419 62.100 -0.348 0.000 1.156 342 T CB -0.150 68.623 68.868 -0.158 0.000 0.863 342 T HN 0.151 nan 8.240 nan 0.000 0.430 343 M N 0.752 120.271 119.600 -0.135 0.000 2.254 343 M HA 0.175 4.639 4.480 -0.027 0.000 0.265 343 M C 2.754 179.022 176.300 -0.054 0.000 1.066 343 M CA 0.878 56.128 55.300 -0.085 0.000 1.123 343 M CB -1.502 31.080 32.600 -0.029 0.000 1.388 343 M HN 0.310 nan 8.290 nan 0.000 0.425 344 A N 0.565 123.366 122.820 -0.033 0.000 1.873 344 A HA -0.092 4.212 4.320 -0.027 0.000 0.215 344 A C 2.304 179.889 177.584 0.001 0.000 1.186 344 A CA 1.220 53.265 52.037 0.013 0.000 0.616 344 A CB -0.874 18.166 19.000 0.066 0.000 0.823 344 A HN 0.444 nan 8.150 nan 0.000 0.442 345 L N -1.158 120.033 121.223 -0.052 0.000 2.093 345 L HA -0.147 4.176 4.340 -0.027 0.000 0.208 345 L C 2.792 179.602 176.870 -0.101 0.000 1.085 345 L CA 1.614 56.412 54.840 -0.071 0.000 0.755 345 L CB -0.415 41.541 42.059 -0.172 0.000 0.904 345 L HN 0.454 nan 8.230 nan 0.000 0.435 346 R N 0.299 120.700 120.500 -0.165 0.000 2.073 346 R HA -0.180 4.144 4.340 -0.027 0.000 0.234 346 R C 1.828 178.115 176.300 -0.022 0.000 1.134 346 R CA 1.973 57.997 56.100 -0.126 0.000 0.952 346 R CB -0.102 30.112 30.300 -0.144 0.000 0.850 346 R HN 0.267 nan 8.270 nan 0.000 0.433 347 D N -0.579 119.832 120.400 0.019 0.000 2.117 347 D HA -0.120 4.504 4.640 -0.027 0.000 0.197 347 D C 1.739 178.188 176.300 0.248 0.000 0.987 347 D CA 1.764 55.830 54.000 0.110 0.000 0.829 347 D CB -0.319 40.552 40.800 0.118 0.000 0.961 347 D HN 0.245 nan 8.370 nan 0.000 0.460 348 T N 0.749 115.415 114.554 0.186 0.000 2.674 348 T HA -0.132 4.202 4.350 -0.027 0.000 0.265 348 T C 1.856 176.723 174.700 0.278 0.000 1.039 348 T CA 0.633 62.867 62.100 0.223 0.000 1.150 348 T CB -0.390 68.517 68.868 0.065 0.000 0.864 348 T HN 0.033 nan 8.240 nan 0.000 0.427 349 L N 1.700 123.009 121.223 0.144 0.000 2.017 349 L HA -0.094 4.230 4.340 -0.027 0.000 0.208 349 L C 2.741 179.620 176.870 0.015 0.000 1.073 349 L CA 2.328 57.219 54.840 0.085 0.000 0.745 349 L CB -1.311 40.726 42.059 -0.037 0.000 0.894 349 L HN 0.449 nan 8.230 nan 0.000 0.432 350 T N -3.821 110.733 114.554 0.000 0.000 2.915 350 T HA -0.051 4.283 4.350 -0.027 0.000 0.269 350 T C 1.918 176.585 174.700 -0.055 0.000 1.071 350 T CA 0.809 62.888 62.100 -0.036 0.000 1.132 350 T CB -1.253 67.611 68.868 -0.008 0.000 0.878 350 T HN 0.404 nan 8.240 nan 0.000 0.479 351 G N 1.409 110.203 108.800 -0.010 0.000 2.408 351 G HA2 0.018 3.961 3.960 -0.027 0.000 0.217 351 G HA3 0.018 3.961 3.960 -0.027 0.000 0.217 351 G C 1.511 176.316 174.900 -0.158 0.000 1.150 351 G CA 0.551 45.468 45.100 -0.306 0.000 0.776 351 G HN 0.561 nan 8.290 nan 0.000 0.542 352 I N 0.279 120.933 120.570 0.139 0.000 2.252 352 I HA -0.180 3.973 4.170 -0.027 0.000 0.245 352 I C 2.963 179.182 176.117 0.170 0.000 1.102 352 I CA 1.034 62.455 61.300 0.202 0.000 1.385 352 I CB -0.236 37.982 38.000 0.362 0.000 1.064 352 I HN 0.225 nan 8.210 nan 0.000 0.414 353 Q N 0.449 120.266 119.800 0.029 0.000 2.167 353 Q HA -0.142 4.182 4.340 -0.027 0.000 0.202 353 Q C 2.053 178.022 176.000 -0.052 0.000 0.970 353 Q CA 1.121 56.815 55.803 -0.181 0.000 0.855 353 Q CB -0.068 28.308 28.738 -0.603 0.000 0.911 353 Q HN 0.479 nan 8.270 nan 0.000 0.438 354 R N -0.850 119.634 120.500 -0.027 0.000 2.297 354 R HA 0.092 4.415 4.340 -0.027 0.000 0.197 354 R C 0.999 177.043 176.300 -0.427 0.000 0.943 354 R CA 0.564 56.681 56.100 0.028 0.000 1.038 354 R CB 0.527 30.783 30.300 -0.072 0.000 0.957 354 R HN 0.355 nan 8.270 nan 0.000 0.484 355 G N 0.096 108.519 108.800 -0.627 0.000 2.157 355 G HA2 -0.282 3.662 3.960 -0.027 0.000 0.248 355 G HA3 -0.282 3.662 3.960 -0.027 0.000 0.248 355 G C 0.850 175.301 174.900 -0.748 0.000 0.979 355 G CA 0.632 44.914 45.100 -1.364 0.000 0.650 355 G HN 0.328 nan 8.290 nan 0.000 0.529 356 T N 0.022 114.236 114.554 -0.567 0.000 2.857 356 T HA 0.295 4.629 4.350 -0.027 0.000 0.266 356 T C 0.701 175.139 174.700 -0.436 0.000 1.048 356 T CA 1.194 62.947 62.100 -0.577 0.000 1.139 356 T CB -0.004 68.351 68.868 -0.855 0.000 0.874 356 T HN 0.280 nan 8.240 nan 0.000 0.455 357 F N 0.835 120.705 119.950 -0.134 0.000 2.507 357 F HA 0.716 5.226 4.527 -0.028 0.000 0.327 357 F C 0.474 176.225 175.800 -0.082 0.000 1.068 357 F CA -2.784 55.164 58.000 -0.085 0.000 0.965 357 F CB 0.466 39.444 39.000 -0.038 0.000 1.192 357 F HN -0.044 nan 8.300 nan 0.000 0.476 358 A N 0.973 123.878 122.820 0.143 0.000 2.540 358 A HA 0.161 4.464 4.320 -0.027 0.000 0.239 358 A C -0.049 177.556 177.584 0.036 0.000 1.061 358 A CA -0.003 52.057 52.037 0.038 0.000 0.758 358 A CB -0.366 18.626 19.000 -0.013 0.000 0.991 358 A HN 0.686 nan 8.150 nan 0.000 0.502 359 D N 2.123 122.540 120.400 0.029 0.000 2.557 359 D HA 0.205 4.829 4.640 -0.027 0.000 0.236 359 D C 1.525 177.748 176.300 -0.129 0.000 1.154 359 D CA 0.426 54.440 54.000 0.023 0.000 0.985 359 D CB 0.015 40.917 40.800 0.169 0.000 1.010 359 D HN 0.529 nan 8.370 nan 0.000 0.516 360 T N -0.809 113.573 114.554 -0.286 0.000 3.007 360 T HA -0.161 4.172 4.350 -0.027 0.000 0.270 360 T C 1.239 175.606 174.700 -0.554 0.000 1.107 360 T CA 0.940 62.795 62.100 -0.409 0.000 1.118 360 T CB -0.236 68.334 68.868 -0.497 0.000 0.889 360 T HN 0.374 nan 8.240 nan 0.000 0.506 361 H N 0.928 119.713 119.070 -0.475 0.000 2.539 361 H HA 0.353 4.895 4.556 -0.024 0.000 0.269 361 H C 1.881 176.965 175.328 -0.406 0.000 0.980 361 H CA 0.180 55.864 56.048 -0.607 0.000 1.152 361 H CB -0.053 28.892 29.762 -1.362 0.000 1.407 361 H HN 0.591 nan 8.280 nan 0.000 0.564 362 G N 1.216 109.920 108.800 -0.159 0.000 2.272 362 G HA2 -0.238 3.706 3.960 -0.027 0.000 0.280 362 G HA3 -0.238 3.706 3.960 -0.027 0.000 0.280 362 G C 0.582 175.563 174.900 0.134 0.000 1.067 362 G CA 0.389 45.493 45.100 0.007 0.000 0.902 362 G HN 0.393 nan 8.290 nan 0.000 0.500 363 W N -0.807 120.559 121.300 0.110 0.000 2.476 363 W HA 0.322 4.965 4.660 -0.028 0.000 0.281 363 W C 1.441 177.963 176.519 0.005 0.000 1.230 363 W CA 0.249 57.596 57.345 0.005 0.000 1.287 363 W CB -0.308 29.170 29.460 0.030 0.000 1.108 363 W HN 0.256 nan 8.180 nan 0.000 0.567 364 M N 0.821 120.624 119.600 0.339 0.000 2.146 364 M HA 0.345 4.809 4.480 -0.027 0.000 0.352 364 M C 0.166 176.514 176.300 0.081 0.000 1.343 364 M CA -0.684 54.746 55.300 0.216 0.000 1.115 364 M CB -0.153 32.611 32.600 0.273 0.000 1.657 364 M HN -0.186 nan 8.290 nan 0.000 0.471 365 A N 4.452 127.289 122.820 0.029 0.000 2.317 365 A HA 0.660 4.964 4.320 -0.027 0.000 0.327 365 A C 0.048 177.592 177.584 -0.067 0.000 1.178 365 A CA -0.818 51.218 52.037 -0.002 0.000 0.817 365 A CB 0.906 19.919 19.000 0.022 0.000 1.189 365 A HN 0.843 nan 8.150 nan 0.000 0.489 366 R N 2.273 122.729 120.500 -0.073 0.000 2.438 366 R HA 0.464 4.788 4.340 -0.027 0.000 0.287 366 R C -0.319 175.940 176.300 -0.068 0.000 1.077 366 R CA -0.208 55.830 56.100 -0.103 0.000 1.034 366 R CB 0.291 30.549 30.300 -0.071 0.000 0.993 366 R HN 0.810 nan 8.270 nan 0.000 0.459 367 L N 2.296 123.472 121.223 -0.078 0.000 2.624 367 L HA 0.199 4.522 4.340 -0.027 0.000 0.222 367 L C 0.210 177.044 176.870 -0.060 0.000 1.046 367 L CA -0.397 54.406 54.840 -0.062 0.000 0.872 367 L CB -0.129 41.896 42.059 -0.057 0.000 1.190 367 L HN 0.745 nan 8.230 nan 0.000 0.487 368 N N 0.000 118.665 118.700 -0.059 0.000 1.763 368 N HA 0.000 4.724 4.740 -0.027 0.000 0.220 368 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 368 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667