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 3deh_1_B DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAX RGTELDCGIE TDXXXXXXXX DATA SEQUENCE XHKIPVDADF LYAYSTAPGY YSWRNSKDGS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFYH 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.275 176.300 -0.041 0.000 2.045 34 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 34 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 35 N N 0.126 118.803 118.700 -0.038 0.000 2.235 35 N HA 0.066 4.807 4.740 0.001 0.000 0.209 35 N C -0.309 175.152 175.510 -0.081 0.000 1.122 35 N CA -0.072 52.944 53.050 -0.056 0.000 0.845 35 N CB 0.844 39.318 38.487 -0.023 0.000 1.004 35 N HN 0.230 nan 8.380 nan 0.000 0.499 36 S N -0.711 114.946 115.700 -0.072 0.000 2.540 36 S HA 0.353 4.823 4.470 0.001 0.000 0.275 36 S C -0.901 173.676 174.600 -0.039 0.000 1.123 36 S CA -0.873 57.300 58.200 -0.044 0.000 0.907 36 S CB 0.732 64.036 63.200 0.173 0.000 1.081 36 S HN 0.011 nan 8.310 nan 0.000 0.476 37 Y N 2.257 122.600 120.300 0.072 0.000 2.712 37 Y HA 0.151 4.701 4.550 0.001 0.000 0.333 37 Y C 1.235 177.209 175.900 0.123 0.000 1.225 37 Y CA 0.332 58.479 58.100 0.078 0.000 1.499 37 Y CB 0.518 39.000 38.460 0.035 0.000 1.288 37 Y HN 0.723 nan 8.280 nan 0.000 0.575 38 K N 3.893 124.493 120.400 0.333 0.000 2.382 38 K HA 0.049 4.369 4.320 0.001 0.000 0.286 38 K C 0.057 176.845 176.600 0.312 0.000 1.062 38 K CA -0.099 56.347 56.287 0.265 0.000 1.000 38 K CB 0.179 32.789 32.500 0.183 0.000 0.954 38 K HN 0.676 nan 8.250 nan 0.000 0.470 39 M N 2.998 122.757 119.600 0.266 0.000 2.346 39 M HA 0.024 4.504 4.480 0.001 0.000 0.280 39 M C -0.052 176.306 176.300 0.097 0.000 1.075 39 M CA 0.221 55.650 55.300 0.216 0.000 0.989 39 M CB 0.024 32.744 32.600 0.200 0.000 1.447 39 M HN 0.560 nan 8.290 nan 0.000 0.511 40 D N -0.909 119.449 120.400 -0.070 0.000 2.460 40 D HA 0.028 4.669 4.640 0.001 0.000 0.229 40 D C -0.060 176.118 176.300 -0.203 0.000 1.170 40 D CA -0.303 53.533 54.000 -0.273 0.000 0.827 40 D CB -0.654 39.719 40.800 -0.712 0.000 0.973 40 D HN 0.075 nan 8.370 nan 0.000 0.496 41 Y N 0.923 121.174 120.300 -0.082 0.000 2.511 41 Y HA 0.080 4.631 4.550 0.001 0.000 0.347 41 Y C -0.602 175.253 175.900 -0.074 0.000 1.257 41 Y CA -1.447 56.618 58.100 -0.058 0.000 1.469 41 Y CB 0.049 38.491 38.460 -0.029 0.000 1.353 41 Y HN -0.090 nan 8.280 nan 0.000 0.617 42 P HA -0.217 nan 4.420 nan 0.000 0.217 42 P C -0.620 176.683 177.300 0.006 0.000 1.162 42 P CA 1.708 64.824 63.100 0.025 0.000 0.901 42 P CB 0.227 31.947 31.700 0.034 0.000 0.793 43 E N -1.654 118.560 120.200 0.024 0.000 2.207 43 E HA 0.246 4.597 4.350 0.001 0.000 0.270 43 E C 1.230 177.793 176.600 -0.062 0.000 0.927 43 E CA -0.784 55.598 56.400 -0.030 0.000 0.799 43 E CB 1.090 30.778 29.700 -0.021 0.000 1.172 43 E HN -0.145 nan 8.360 nan 0.000 0.404 44 M N 0.941 120.428 119.600 -0.188 0.000 2.175 44 M HA 0.042 4.523 4.480 0.001 0.000 0.264 44 M C 0.917 177.057 176.300 -0.267 0.000 1.063 44 M CA 1.385 56.463 55.300 -0.369 0.000 1.119 44 M CB -0.932 31.154 32.600 -0.856 0.000 1.377 44 M HN 0.837 nan 8.290 nan 0.000 0.415 45 G N -0.364 108.364 108.800 -0.120 0.000 2.354 45 G HA2 0.047 4.007 3.960 0.001 0.000 0.582 45 G HA3 0.047 4.007 3.960 0.001 0.000 0.582 45 G C -1.060 174.002 174.900 0.269 0.000 1.316 45 G CA -1.053 44.128 45.100 0.135 0.000 0.995 45 G HN 0.232 nan 8.290 nan 0.000 0.573 46 L N -0.865 120.517 121.223 0.265 0.000 2.452 46 L HA 0.540 4.881 4.340 0.001 0.000 0.267 46 L C 0.737 177.577 176.870 -0.050 0.000 1.188 46 L CA -0.467 54.477 54.840 0.172 0.000 0.821 46 L CB 1.323 43.540 42.059 0.265 0.000 1.102 46 L HN 0.768 nan 8.230 nan 0.000 0.470 47 C N 4.101 123.295 119.300 -0.177 0.000 2.801 47 C HA 0.503 4.963 4.460 0.001 0.000 0.296 47 C C -0.224 174.544 174.990 -0.369 0.000 1.054 47 C CA -0.648 58.066 59.018 -0.507 0.000 1.442 47 C CB -0.814 26.564 27.740 -0.603 0.000 1.860 47 C HN 0.602 nan 8.230 nan 0.000 0.459 48 I N 6.823 127.170 120.570 -0.371 0.000 2.396 48 I HA 0.335 4.506 4.170 0.001 0.000 0.289 48 I C 0.236 176.221 176.117 -0.221 0.000 1.056 48 I CA 0.327 61.513 61.300 -0.190 0.000 1.365 48 I CB 0.641 38.612 38.000 -0.048 0.000 1.407 48 I HN 0.434 nan 8.210 nan 0.000 0.509 49 I N 7.947 128.430 120.570 -0.146 0.000 2.328 49 I HA 0.318 4.489 4.170 0.001 0.000 0.287 49 I C 0.057 176.147 176.117 -0.044 0.000 1.012 49 I CA -0.309 60.925 61.300 -0.111 0.000 1.195 49 I CB 0.573 38.518 38.000 -0.092 0.000 1.350 49 I HN 0.380 nan 8.210 nan 0.000 0.464 50 I N 6.273 126.833 120.570 -0.018 0.000 2.297 50 I HA 0.210 4.380 4.170 0.001 0.000 0.291 50 I C 0.517 176.645 176.117 0.018 0.000 1.033 50 I CA -0.135 61.174 61.300 0.015 0.000 1.253 50 I CB 0.638 38.668 38.000 0.050 0.000 1.396 50 I HN 0.582 nan 8.210 nan 0.000 0.476 51 N N 6.569 125.272 118.700 0.005 0.000 2.621 51 N HA 0.205 4.945 4.740 0.001 0.000 0.237 51 N C -0.944 174.552 175.510 -0.024 0.000 0.997 51 N CA -0.575 52.476 53.050 0.001 0.000 0.918 51 N CB 0.615 39.100 38.487 -0.004 0.000 1.122 51 N HN 0.493 nan 8.380 nan 0.000 0.510 52 N N 2.961 121.652 118.700 -0.014 0.000 2.420 52 N HA 0.081 4.821 4.740 0.001 0.000 0.249 52 N C 0.471 175.889 175.510 -0.152 0.000 1.033 52 N CA -0.092 52.885 53.050 -0.122 0.000 0.944 52 N CB 1.997 40.458 38.487 -0.044 0.000 1.113 52 N HN 0.636 nan 8.380 nan 0.000 0.502 53 K N 1.708 121.954 120.400 -0.256 0.000 2.286 53 K HA 0.220 4.541 4.320 0.001 0.000 0.203 53 K C -0.379 176.105 176.600 -0.193 0.000 1.078 53 K CA 0.337 56.548 56.287 -0.127 0.000 0.957 53 K CB 0.451 32.916 32.500 -0.059 0.000 1.018 53 K HN 0.351 nan 8.250 nan 0.000 0.484 54 N N 0.666 119.132 118.700 -0.389 0.000 2.372 54 N HA 0.245 4.985 4.740 0.001 0.000 0.291 54 N C -1.394 173.831 175.510 -0.474 0.000 1.024 54 N CA -0.275 52.629 53.050 -0.244 0.000 0.873 54 N CB 1.336 39.772 38.487 -0.085 0.000 1.206 54 N HN -0.062 nan 8.380 nan 0.000 0.486 55 F N 0.168 120.190 119.950 0.120 0.000 2.508 55 F HA 0.338 4.866 4.527 0.001 0.000 0.325 55 F C 1.317 177.233 175.800 0.193 0.000 1.090 55 F CA -0.811 57.276 58.000 0.146 0.000 0.945 55 F CB 0.870 39.926 39.000 0.093 0.000 1.156 55 F HN 0.251 nan 8.300 nan 0.000 0.463 56 H N 2.509 121.685 119.070 0.177 0.000 2.998 56 H HA -0.001 4.555 4.556 0.001 0.000 0.353 56 H C 0.764 176.148 175.328 0.093 0.000 1.099 56 H CA -0.257 55.854 56.048 0.106 0.000 1.393 56 H CB 1.018 30.835 29.762 0.091 0.000 1.343 56 H HN 0.523 nan 8.280 nan 0.000 0.609 57 K N 1.600 122.097 120.400 0.163 0.000 2.097 57 K HA -0.121 4.199 4.320 0.001 0.000 0.206 57 K C 2.168 178.817 176.600 0.082 0.000 1.049 57 K CA 1.205 57.548 56.287 0.093 0.000 0.933 57 K CB -0.293 32.237 32.500 0.050 0.000 0.717 57 K HN 0.546 nan 8.250 nan 0.000 0.442 58 S N 0.910 116.676 115.700 0.109 0.000 2.380 58 S HA -0.209 4.261 4.470 0.001 0.000 0.229 58 S C 2.185 176.812 174.600 0.044 0.000 1.043 58 S CA 2.324 60.572 58.200 0.080 0.000 1.038 58 S CB -0.980 62.284 63.200 0.108 0.000 0.872 58 S HN 0.613 nan 8.310 nan 0.000 0.456 59 T N -1.083 113.499 114.554 0.045 0.000 2.904 59 T HA 0.272 4.623 4.350 0.001 0.000 0.267 59 T C 1.662 176.300 174.700 -0.103 0.000 1.059 59 T CA 0.930 63.005 62.100 -0.041 0.000 1.137 59 T CB -1.001 67.822 68.868 -0.075 0.000 0.879 59 T HN 1.005 nan 8.240 nan 0.000 0.467 60 G N 2.123 110.888 108.800 -0.059 0.000 2.273 60 G HA2 -0.230 3.731 3.960 0.001 0.000 0.280 60 G HA3 -0.230 3.731 3.960 0.001 0.000 0.280 60 G C -0.078 174.720 174.900 -0.171 0.000 1.047 60 G CA 0.457 45.508 45.100 -0.083 0.000 0.869 60 G HN 0.658 nan 8.290 nan 0.000 0.502 61 M N 1.329 120.795 119.600 -0.224 0.000 2.336 61 M HA 0.416 4.896 4.480 0.001 0.000 0.342 61 M C 1.106 177.302 176.300 -0.173 0.000 1.128 61 M CA -0.378 54.667 55.300 -0.426 0.000 1.016 61 M CB 1.442 33.509 32.600 -0.888 0.000 1.665 61 M HN 0.367 nan 8.290 nan 0.000 0.445 62 T N -0.156 114.312 114.554 -0.144 0.000 2.734 62 T HA 0.194 4.545 4.350 0.001 0.000 0.314 62 T C 0.524 175.393 174.700 0.281 0.000 1.057 62 T CA -0.804 61.333 62.100 0.062 0.000 1.047 62 T CB 0.658 69.547 68.868 0.036 0.000 0.991 62 T HN 0.754 nan 8.240 nan 0.000 0.540 63 S N 0.407 116.254 115.700 0.245 0.000 2.584 63 S HA 0.328 4.799 4.470 0.001 0.000 0.273 63 S C -0.032 174.700 174.600 0.221 0.000 1.311 63 S CA -1.058 57.313 58.200 0.284 0.000 1.034 63 S CB 0.318 63.620 63.200 0.170 0.000 0.939 63 S HN 0.710 nan 8.310 nan 0.000 0.513 64 R N 2.668 123.288 120.500 0.200 0.000 2.825 64 R HA 0.228 4.569 4.340 0.001 0.000 0.261 64 R C 0.050 176.394 176.300 0.072 0.000 1.341 64 R CA -0.195 55.957 56.100 0.087 0.000 1.353 64 R CB 0.308 30.612 30.300 0.007 0.000 1.191 64 R HN 0.826 nan 8.270 nan 0.000 0.590 65 S N 0.193 115.942 115.700 0.081 0.000 2.549 65 S HA 0.370 4.841 4.470 0.001 0.000 0.279 65 S C 1.292 175.937 174.600 0.075 0.000 1.321 65 S CA 0.151 58.395 58.200 0.075 0.000 1.054 65 S CB 1.506 64.753 63.200 0.080 0.000 0.899 65 S HN 0.814 nan 8.310 nan 0.000 0.497 66 G N 1.578 110.419 108.800 0.069 0.000 2.175 66 G HA2 -0.316 3.644 3.960 0.001 0.000 0.244 66 G HA3 -0.316 3.644 3.960 0.001 0.000 0.244 66 G C 0.818 175.758 174.900 0.067 0.000 0.982 66 G CA 0.498 45.644 45.100 0.075 0.000 0.641 66 G HN 0.988 nan 8.290 nan 0.000 0.527 67 T N 0.135 114.721 114.554 0.052 0.000 2.867 67 T HA -0.005 4.346 4.350 0.001 0.000 0.268 67 T C 1.989 176.712 174.700 0.037 0.000 1.057 67 T CA 1.970 64.095 62.100 0.043 0.000 1.136 67 T CB -0.303 68.583 68.868 0.029 0.000 0.874 67 T HN 0.368 nan 8.240 nan 0.000 0.466 68 D N 0.787 121.207 120.400 0.032 0.000 2.218 68 D HA -0.064 4.577 4.640 0.001 0.000 0.204 68 D C 2.167 178.487 176.300 0.033 0.000 0.976 68 D CA 0.711 54.727 54.000 0.026 0.000 0.853 68 D CB -0.254 40.559 40.800 0.022 0.000 0.939 68 D HN 0.338 nan 8.370 nan 0.000 0.481 69 V N 1.639 121.579 119.914 0.043 0.000 2.255 69 V HA -0.253 3.867 4.120 0.001 0.000 0.247 69 V C 1.998 178.121 176.094 0.048 0.000 1.051 69 V CA 1.845 64.174 62.300 0.048 0.000 1.018 69 V CB -0.530 31.331 31.823 0.064 0.000 0.641 69 V HN 0.022 nan 8.190 nan 0.000 0.445 70 D N 0.603 121.036 120.400 0.055 0.000 2.106 70 D HA -0.194 4.446 4.640 0.001 0.000 0.191 70 D C 2.214 178.538 176.300 0.040 0.000 0.997 70 D CA 1.969 56.000 54.000 0.053 0.000 0.834 70 D CB -0.564 40.272 40.800 0.060 0.000 0.956 70 D HN 0.436 nan 8.370 nan 0.000 0.448 71 A N 0.696 123.535 122.820 0.032 0.000 1.908 71 A HA -0.068 4.253 4.320 0.001 0.000 0.218 71 A C 2.288 179.887 177.584 0.024 0.000 1.181 71 A CA 2.510 54.560 52.037 0.021 0.000 0.627 71 A CB -0.825 18.182 19.000 0.012 0.000 0.818 71 A HN 0.256 nan 8.150 nan 0.000 0.445 72 A N 0.007 122.842 122.820 0.025 0.000 1.873 72 A HA -0.195 4.126 4.320 0.001 0.000 0.215 72 A C 2.027 179.627 177.584 0.028 0.000 1.186 72 A CA 1.972 54.024 52.037 0.024 0.000 0.616 72 A CB -0.667 18.346 19.000 0.022 0.000 0.823 72 A HN 0.540 nan 8.150 nan 0.000 0.442 73 N N 0.094 118.812 118.700 0.030 0.000 2.166 73 N HA -0.091 4.650 4.740 0.001 0.000 0.186 73 N C 1.568 177.100 175.510 0.037 0.000 1.019 73 N CA 1.443 54.508 53.050 0.026 0.000 0.856 73 N CB -0.440 38.063 38.487 0.027 0.000 0.993 73 N HN 0.493 nan 8.380 nan 0.000 0.426 74 L N 0.274 121.534 121.223 0.062 0.000 1.994 74 L HA -0.100 4.241 4.340 0.001 0.000 0.208 74 L C 2.641 179.612 176.870 0.168 0.000 1.071 74 L CA 1.189 56.109 54.840 0.134 0.000 0.745 74 L CB -0.455 41.659 42.059 0.092 0.000 0.892 74 L HN 0.169 nan 8.230 nan 0.000 0.431 75 R N -0.003 120.548 120.500 0.085 0.000 2.113 75 R HA -0.269 4.071 4.340 0.001 0.000 0.244 75 R C 2.277 178.621 176.300 0.074 0.000 1.142 75 R CA 2.075 58.218 56.100 0.070 0.000 0.953 75 R CB -0.115 30.205 30.300 0.033 0.000 0.860 75 R HN 0.201 nan 8.270 nan 0.000 0.438 76 E N -0.401 119.825 120.200 0.044 0.000 2.028 76 E HA -0.102 4.248 4.350 0.001 0.000 0.191 76 E C 1.798 178.394 176.600 -0.006 0.000 0.988 76 E CA 2.138 58.548 56.400 0.018 0.000 0.799 76 E CB -0.383 29.319 29.700 0.003 0.000 0.755 76 E HN 0.316 nan 8.360 nan 0.000 0.447 77 T N 0.132 114.664 114.554 -0.037 0.000 2.665 77 T HA -0.175 4.175 4.350 0.001 0.000 0.268 77 T C 1.601 176.149 174.700 -0.253 0.000 1.035 77 T CA 1.683 63.683 62.100 -0.167 0.000 1.151 77 T CB -0.507 68.216 68.868 -0.241 0.000 0.862 77 T HN 0.131 nan 8.240 nan 0.000 0.438 78 F N 0.820 120.722 119.950 -0.079 0.000 2.234 78 F HA 0.169 4.696 4.527 0.001 0.000 0.296 78 F C 2.563 178.383 175.800 0.034 0.000 1.089 78 F CA 0.512 58.480 58.000 -0.053 0.000 1.343 78 F CB -0.284 38.632 39.000 -0.141 0.000 1.040 78 F HN -0.050 nan 8.300 nan 0.000 0.498 79 R N 0.692 121.283 120.500 0.151 0.000 2.096 79 R HA -0.216 4.124 4.340 0.001 0.000 0.240 79 R C 2.002 178.322 176.300 0.033 0.000 1.139 79 R CA 2.008 58.158 56.100 0.083 0.000 0.952 79 R CB -0.365 29.963 30.300 0.046 0.000 0.854 79 R HN 0.188 nan 8.270 nan 0.000 0.436 80 N N 0.658 119.354 118.700 -0.006 0.000 2.149 80 N HA -0.159 4.582 4.740 0.001 0.000 0.188 80 N C 1.620 177.099 175.510 -0.051 0.000 1.019 80 N CA 1.136 54.165 53.050 -0.034 0.000 0.857 80 N CB -0.154 38.302 38.487 -0.051 0.000 0.997 80 N HN 0.319 nan 8.380 nan 0.000 0.426 81 L N 0.069 121.254 121.223 -0.063 0.000 2.610 81 L HA 0.040 4.381 4.340 0.001 0.000 0.232 81 L C 0.173 177.005 176.870 -0.065 0.000 1.149 81 L CA 0.198 54.997 54.840 -0.067 0.000 0.872 81 L CB -0.013 41.966 42.059 -0.133 0.000 0.992 81 L HN 0.011 nan 8.230 nan 0.000 0.447 82 K N -1.594 118.784 120.400 -0.037 0.000 3.365 82 K HA -0.184 4.137 4.320 0.001 0.000 0.291 82 K C -0.748 175.772 176.600 -0.134 0.000 1.295 82 K CA 0.552 56.782 56.287 -0.094 0.000 0.851 82 K CB -2.254 30.151 32.500 -0.160 0.000 1.406 82 K HN 0.161 nan 8.250 nan 0.000 0.506 83 Y N 1.006 121.331 120.300 0.041 0.000 2.301 83 Y HA 0.209 4.759 4.550 0.001 0.000 0.325 83 Y C 1.090 176.999 175.900 0.015 0.000 1.203 83 Y CA -0.417 57.711 58.100 0.046 0.000 1.255 83 Y CB 0.947 39.467 38.460 0.100 0.000 1.232 83 Y HN 0.008 nan 8.280 nan 0.000 0.501 84 E N 2.809 123.103 120.200 0.157 0.000 1.814 84 E HA 0.183 4.534 4.350 0.001 0.000 0.264 84 E C -1.065 175.574 176.600 0.065 0.000 1.179 84 E CA -0.326 56.124 56.400 0.083 0.000 0.972 84 E CB 0.184 29.917 29.700 0.056 0.000 1.077 84 E HN 0.377 nan 8.360 nan 0.000 0.417 85 V N 4.838 124.783 119.914 0.052 0.000 2.715 85 V HA 0.176 4.297 4.120 0.001 0.000 0.299 85 V C 0.459 176.550 176.094 -0.005 0.000 1.054 85 V CA 0.167 62.469 62.300 0.003 0.000 1.077 85 V CB 0.909 32.742 31.823 0.018 0.000 0.972 85 V HN 0.574 nan 8.190 nan 0.000 0.484 86 R N 3.306 123.790 120.500 -0.027 0.000 2.500 86 R HA 0.408 4.748 4.340 0.001 0.000 0.299 86 R C -1.276 175.010 176.300 -0.024 0.000 1.038 86 R CA -0.696 55.396 56.100 -0.013 0.000 0.903 86 R CB 1.319 31.620 30.300 0.002 0.000 1.177 86 R HN 0.662 nan 8.270 nan 0.000 0.455 87 N N 2.390 121.081 118.700 -0.016 0.000 2.426 87 N HA 0.218 4.958 4.740 0.001 0.000 0.275 87 N C -0.862 174.643 175.510 -0.008 0.000 1.019 87 N CA -0.419 52.621 53.050 -0.017 0.000 0.941 87 N CB 1.004 39.484 38.487 -0.011 0.000 1.123 87 N HN 0.101 nan 8.380 nan 0.000 0.486 88 K N 1.833 122.229 120.400 -0.006 0.000 2.270 88 K HA 0.451 4.772 4.320 0.001 0.000 0.255 88 K C -0.801 175.796 176.600 -0.005 0.000 0.936 88 K CA -0.692 55.595 56.287 0.000 0.000 0.809 88 K CB 1.440 33.947 32.500 0.011 0.000 1.131 88 K HN 0.503 nan 8.250 nan 0.000 0.427 89 N N 2.011 120.705 118.700 -0.009 0.000 2.321 89 N HA 0.159 4.900 4.740 0.001 0.000 0.299 89 N C -1.220 174.269 175.510 -0.034 0.000 1.048 89 N CA -0.376 52.660 53.050 -0.023 0.000 0.836 89 N CB 1.275 39.748 38.487 -0.022 0.000 1.269 89 N HN 0.447 nan 8.380 nan 0.000 0.486 90 D N 1.095 121.453 120.400 -0.070 0.000 3.003 90 D HA -0.183 4.458 4.640 0.001 0.000 0.223 90 D C -0.428 175.843 176.300 -0.047 0.000 1.204 90 D CA 0.899 54.835 54.000 -0.107 0.000 0.828 90 D CB -0.675 40.058 40.800 -0.112 0.000 0.918 90 D HN 0.386 nan 8.370 nan 0.000 0.401 91 L N 0.672 121.880 121.223 -0.025 0.000 2.325 91 L HA 0.369 4.709 4.340 0.001 0.000 0.279 91 L C 1.611 178.493 176.870 0.021 0.000 1.054 91 L CA -0.831 54.017 54.840 0.013 0.000 0.804 91 L CB 1.472 43.550 42.059 0.031 0.000 1.200 91 L HN 0.170 nan 8.230 nan 0.000 0.436 92 T N -1.195 113.375 114.554 0.027 0.000 2.766 92 T HA 0.121 4.472 4.350 0.001 0.000 0.295 92 T C 1.238 175.963 174.700 0.042 0.000 1.024 92 T CA -0.501 61.606 62.100 0.013 0.000 1.018 92 T CB 0.720 69.597 68.868 0.015 0.000 1.002 92 T HN 0.769 nan 8.240 nan 0.000 0.532 93 R N 0.779 121.305 120.500 0.044 0.000 2.117 93 R HA -0.156 4.184 4.340 0.001 0.000 0.243 93 R C 1.747 178.082 176.300 0.059 0.000 1.143 93 R CA 1.867 58.002 56.100 0.058 0.000 0.968 93 R CB -0.699 29.631 30.300 0.050 0.000 0.863 93 R HN 0.699 nan 8.270 nan 0.000 0.444 94 E N 1.040 121.269 120.200 0.048 0.000 2.107 94 E HA -0.114 4.236 4.350 0.001 0.000 0.191 94 E C 1.858 178.485 176.600 0.046 0.000 0.982 94 E CA 1.468 57.898 56.400 0.049 0.000 0.809 94 E CB -0.044 29.681 29.700 0.041 0.000 0.756 94 E HN 0.533 nan 8.360 nan 0.000 0.459 95 E N 0.343 120.568 120.200 0.043 0.000 2.077 95 E HA -0.172 4.178 4.350 0.001 0.000 0.193 95 E C 1.941 178.568 176.600 0.045 0.000 0.989 95 E CA 0.819 57.241 56.400 0.037 0.000 0.800 95 E CB -0.079 29.643 29.700 0.035 0.000 0.746 95 E HN 0.204 nan 8.360 nan 0.000 0.452 96 I N 0.854 121.463 120.570 0.065 0.000 2.099 96 I HA -0.259 3.912 4.170 0.001 0.000 0.239 96 I C 2.505 178.683 176.117 0.102 0.000 1.066 96 I CA 1.146 62.501 61.300 0.093 0.000 1.324 96 I CB -1.369 36.697 38.000 0.112 0.000 1.037 96 I HN 0.027 nan 8.210 nan 0.000 0.401 97 V N 0.848 120.830 119.914 0.113 0.000 2.252 97 V HA -0.283 3.838 4.120 0.001 0.000 0.249 97 V C 2.718 178.797 176.094 -0.024 0.000 1.056 97 V CA 1.987 64.374 62.300 0.146 0.000 1.022 97 V CB -0.659 31.273 31.823 0.180 0.000 0.641 97 V HN 0.402 nan 8.190 nan 0.000 0.445 98 E N -0.221 119.966 120.200 -0.022 0.000 2.049 98 E HA -0.252 4.098 4.350 0.001 0.000 0.198 98 E C 2.156 178.689 176.600 -0.112 0.000 1.007 98 E CA 1.781 58.134 56.400 -0.078 0.000 0.809 98 E CB -0.530 29.153 29.700 -0.027 0.000 0.749 98 E HN 0.455 nan 8.360 nan 0.000 0.450 99 L N 0.633 121.832 121.223 -0.041 0.000 2.042 99 L HA -0.192 4.149 4.340 0.001 0.000 0.210 99 L C 2.233 179.085 176.870 -0.030 0.000 1.076 99 L CA 1.779 56.611 54.840 -0.013 0.000 0.749 99 L CB -0.554 41.529 42.059 0.041 0.000 0.893 99 L HN 0.096 nan 8.230 nan 0.000 0.432 100 M N -0.864 118.714 119.600 -0.037 0.000 2.175 100 M HA -0.149 4.331 4.480 0.001 0.000 0.264 100 M C 2.439 178.423 176.300 -0.528 0.000 1.063 100 M CA 1.423 56.715 55.300 -0.014 0.000 1.119 100 M CB -1.270 31.478 32.600 0.246 0.000 1.377 100 M HN 0.361 nan 8.290 nan 0.000 0.415 101 R N 0.453 120.382 120.500 -0.951 0.000 2.081 101 R HA -0.182 4.158 4.340 0.001 0.000 0.235 101 R C 1.634 177.638 176.300 -0.493 0.000 1.131 101 R CA 1.832 57.263 56.100 -1.114 0.000 0.960 101 R CB -0.104 29.670 30.300 -0.876 0.000 0.856 101 R HN 0.236 nan 8.270 nan 0.000 0.436 102 D N -0.291 119.934 120.400 -0.291 0.000 2.078 102 D HA -0.136 4.504 4.640 0.001 0.000 0.193 102 D C 1.937 178.171 176.300 -0.111 0.000 0.990 102 D CA 1.284 55.191 54.000 -0.155 0.000 0.827 102 D CB -0.228 40.519 40.800 -0.089 0.000 0.975 102 D HN 0.006 nan 8.370 nan 0.000 0.451 103 V N 1.029 120.912 119.914 -0.051 0.000 2.282 103 V HA -0.283 3.838 4.120 0.001 0.000 0.249 103 V C 2.568 178.685 176.094 0.037 0.000 1.057 103 V CA 2.191 64.532 62.300 0.069 0.000 1.032 103 V CB -0.843 31.133 31.823 0.254 0.000 0.645 103 V HN 0.324 nan 8.190 nan 0.000 0.447 104 S N -0.230 115.299 115.700 -0.285 0.000 2.419 104 S HA -0.238 4.232 4.470 0.001 0.000 0.235 104 S C 1.788 176.270 174.600 -0.195 0.000 1.019 104 S CA 1.558 59.426 58.200 -0.552 0.000 0.982 104 S CB -0.418 62.177 63.200 -1.008 0.000 0.789 104 S HN 0.682 nan 8.310 nan 0.000 0.490 105 K N 0.790 121.107 120.400 -0.138 0.000 2.393 105 K HA 0.235 4.556 4.320 0.001 0.000 0.193 105 K C 0.554 177.130 176.600 -0.039 0.000 1.026 105 K CA -0.020 56.221 56.287 -0.077 0.000 1.064 105 K CB 0.182 32.626 32.500 -0.093 0.000 0.833 105 K HN 0.571 nan 8.250 nan 0.000 0.521 106 E N 1.449 121.628 120.200 -0.035 0.000 2.428 106 E HA -0.069 4.281 4.350 0.001 0.000 0.257 106 E C -0.359 176.162 176.600 -0.132 0.000 1.197 106 E CA 0.132 56.457 56.400 -0.126 0.000 0.974 106 E CB 0.417 29.969 29.700 -0.247 0.000 0.976 106 E HN -0.034 nan 8.360 nan 0.000 0.463 107 D N 0.361 120.644 120.400 -0.195 0.000 2.427 107 D HA 0.059 4.700 4.640 0.001 0.000 0.226 107 D C -0.343 175.846 176.300 -0.186 0.000 1.076 107 D CA -0.200 53.736 54.000 -0.106 0.000 0.849 107 D CB 0.282 41.047 40.800 -0.059 0.000 1.052 107 D HN 0.436 nan 8.370 nan 0.000 0.515 108 H N 2.371 121.416 119.070 -0.041 0.000 2.519 108 H HA 0.116 4.672 4.556 0.001 0.000 0.289 108 H C 1.269 176.543 175.328 -0.090 0.000 1.040 108 H CA -0.161 55.853 56.048 -0.056 0.000 1.165 108 H CB 0.526 30.249 29.762 -0.064 0.000 1.462 108 H HN 0.305 nan 8.280 nan 0.000 0.555 109 S N 1.097 116.813 115.700 0.027 0.000 2.374 109 S HA -0.136 4.334 4.470 0.001 0.000 0.227 109 S C 1.699 176.303 174.600 0.008 0.000 1.037 109 S CA 1.208 59.415 58.200 0.012 0.000 1.024 109 S CB -0.002 63.219 63.200 0.035 0.000 0.861 109 S HN 0.521 nan 8.310 nan 0.000 0.456 110 K N 1.092 121.503 120.400 0.019 0.000 2.520 110 K HA 0.192 4.513 4.320 0.001 0.000 0.205 110 K C -0.116 176.504 176.600 0.033 0.000 1.035 110 K CA 0.155 56.484 56.287 0.071 0.000 1.188 110 K CB 0.179 32.707 32.500 0.047 0.000 0.894 110 K HN 0.236 nan 8.250 nan 0.000 0.497 111 R N -0.103 120.333 120.500 -0.106 0.000 2.561 111 R HA 0.225 4.565 4.340 0.001 0.000 0.297 111 R C 0.410 176.507 176.300 -0.338 0.000 0.969 111 R CA -0.344 55.691 56.100 -0.109 0.000 0.879 111 R CB 1.707 32.021 30.300 0.022 0.000 1.178 111 R HN -0.093 nan 8.270 nan 0.000 0.445 112 S N 0.454 116.061 115.700 -0.156 0.000 2.406 112 S HA -0.064 4.407 4.470 0.001 0.000 0.228 112 S C 0.665 175.182 174.600 -0.139 0.000 1.020 112 S CA 1.150 59.285 58.200 -0.109 0.000 0.965 112 S CB 0.097 63.357 63.200 0.100 0.000 0.798 112 S HN 0.791 nan 8.310 nan 0.000 0.488 113 S N -0.592 115.075 115.700 -0.055 0.000 2.727 113 S HA 0.726 5.197 4.470 0.001 0.000 0.278 113 S C -1.502 173.162 174.600 0.108 0.000 1.186 113 S CA -0.958 57.228 58.200 -0.023 0.000 0.836 113 S CB 1.527 64.748 63.200 0.035 0.000 1.186 113 S HN 0.179 nan 8.310 nan 0.000 0.499 114 F N 0.520 120.364 119.950 -0.176 0.000 2.581 114 F HA 0.767 5.295 4.527 0.001 0.000 0.311 114 F C -1.833 173.705 175.800 -0.437 0.000 1.113 114 F CA -0.580 57.265 58.000 -0.258 0.000 0.935 114 F CB 1.759 40.518 39.000 -0.401 0.000 1.232 114 F HN 0.604 nan 8.300 nan 0.000 0.445 115 V N 4.823 123.899 119.914 -1.398 0.000 2.735 115 V HA 0.537 4.658 4.120 0.001 0.000 0.310 115 V C -1.151 173.939 176.094 -1.674 0.000 1.061 115 V CA -0.867 60.612 62.300 -1.369 0.000 0.913 115 V CB 1.727 32.821 31.823 -1.216 0.000 1.005 115 V HN 1.003 nan 8.190 nan 0.000 0.428 116 C N 5.448 123.945 119.300 -1.338 0.000 2.432 116 C HA 0.768 5.229 4.460 0.001 0.000 0.334 116 C C -0.677 174.041 174.990 -0.453 0.000 1.155 116 C CA -0.235 58.261 59.018 -0.869 0.000 1.335 116 C CB 0.468 27.742 27.740 -0.776 0.000 1.964 116 C HN 0.706 nan 8.230 nan 0.000 0.444 117 V N 7.567 127.283 119.914 -0.329 0.000 2.398 117 V HA 0.486 4.607 4.120 0.001 0.000 0.286 117 V C -0.147 175.922 176.094 -0.041 0.000 1.026 117 V CA -0.297 61.908 62.300 -0.158 0.000 0.868 117 V CB 1.455 33.168 31.823 -0.183 0.000 0.982 117 V HN 0.760 nan 8.190 nan 0.000 0.443 118 L N 6.440 127.687 121.223 0.040 0.000 2.305 118 L HA 0.617 4.957 4.340 0.001 0.000 0.284 118 L C -0.776 176.142 176.870 0.079 0.000 1.013 118 L CA -0.357 54.528 54.840 0.075 0.000 0.819 118 L CB 1.450 43.578 42.059 0.115 0.000 1.227 118 L HN 0.432 nan 8.230 nan 0.000 0.417 119 L N 3.488 124.754 121.223 0.072 0.000 2.342 119 L HA 0.738 5.078 4.340 0.001 0.000 0.276 119 L C -0.144 176.777 176.870 0.085 0.000 0.997 119 L CA -0.071 54.809 54.840 0.068 0.000 0.838 119 L CB 1.660 43.748 42.059 0.049 0.000 1.224 119 L HN 0.731 nan 8.230 nan 0.000 0.416 120 S N 0.559 116.310 115.700 0.085 0.000 2.683 120 S HA 0.338 4.809 4.470 0.001 0.000 0.264 120 S C -1.200 173.427 174.600 0.045 0.000 1.066 120 S CA -0.818 57.469 58.200 0.144 0.000 0.846 120 S CB 0.890 64.272 63.200 0.302 0.000 1.114 120 S HN 0.602 nan 8.310 nan 0.000 0.476 121 H N 0.302 119.453 119.070 0.136 0.000 2.757 121 H HA 0.550 5.106 4.556 0.001 0.000 0.370 121 H C 0.771 176.284 175.328 0.308 0.000 1.172 121 H CA 1.061 57.128 56.048 0.032 0.000 1.426 121 H CB 0.618 30.170 29.762 -0.351 0.000 1.438 121 H HN 0.954 nan 8.280 nan 0.000 0.612 122 G N 0.249 109.300 108.800 0.418 0.000 2.550 122 G HA2 0.439 4.400 3.960 0.001 0.000 0.293 122 G HA3 0.439 4.400 3.960 0.001 0.000 0.293 122 G C -1.289 173.750 174.900 0.231 0.000 1.402 122 G CA -0.645 44.640 45.100 0.308 0.000 0.784 122 G HN 0.509 nan 8.290 nan 0.000 0.482 123 E N -0.984 119.263 120.200 0.078 0.000 2.456 123 E HA 0.427 4.777 4.350 0.001 0.000 0.276 123 E C -1.134 175.447 176.600 -0.031 0.000 0.981 123 E CA -0.954 55.465 56.400 0.033 0.000 0.814 123 E CB 2.238 31.958 29.700 0.033 0.000 1.382 123 E HN 0.439 nan 8.360 nan 0.000 0.459 124 E N 0.218 120.385 120.200 -0.054 0.000 2.729 124 E HA 0.064 4.414 4.350 0.001 0.000 0.246 124 E C 0.626 177.172 176.600 -0.092 0.000 0.984 124 E CA 1.806 58.152 56.400 -0.090 0.000 0.951 124 E CB -0.339 29.302 29.700 -0.098 0.000 0.914 124 E HN 0.708 nan 8.360 nan 0.000 0.509 125 G N 3.722 112.470 108.800 -0.087 0.000 2.179 125 G HA2 -0.268 3.693 3.960 0.001 0.000 0.260 125 G HA3 -0.268 3.693 3.960 0.001 0.000 0.260 125 G C 0.253 175.104 174.900 -0.081 0.000 0.977 125 G CA 0.252 45.304 45.100 -0.081 0.000 0.641 125 G HN 0.507 nan 8.290 nan 0.000 0.533 126 I N 0.602 121.115 120.570 -0.094 0.000 2.647 126 I HA 0.631 4.801 4.170 0.001 0.000 0.295 126 I C 0.040 176.063 176.117 -0.158 0.000 1.078 126 I CA -1.532 59.661 61.300 -0.177 0.000 1.048 126 I CB 1.935 39.753 38.000 -0.304 0.000 1.239 126 I HN 0.188 nan 8.210 nan 0.000 0.421 127 I N 0.988 121.460 120.570 -0.163 0.000 2.797 127 I HA 0.602 4.772 4.170 0.001 0.000 0.307 127 I C -1.230 174.781 176.117 -0.176 0.000 1.033 127 I CA -0.518 60.742 61.300 -0.066 0.000 1.071 127 I CB 1.292 39.326 38.000 0.056 0.000 1.255 127 I HN 0.172 nan 8.210 nan 0.000 0.445 128 F N 2.178 122.199 119.950 0.119 0.000 2.415 128 F HA 0.701 5.229 4.527 0.000 0.000 0.348 128 F C 1.187 177.131 175.800 0.239 0.000 1.119 128 F CA -0.261 57.832 58.000 0.154 0.000 1.069 128 F CB 1.533 40.603 39.000 0.115 0.000 1.124 128 F HN 0.777 nan 8.300 nan 0.000 0.472 129 G N 0.729 109.716 108.800 0.312 0.000 2.683 129 G HA2 0.219 4.180 3.960 0.001 0.000 0.260 129 G HA3 0.219 4.180 3.960 0.001 0.000 0.260 129 G C 1.011 176.112 174.900 0.335 0.000 1.238 129 G CA 0.065 45.309 45.100 0.240 0.000 0.934 129 G HN 0.735 nan 8.290 nan 0.000 0.534 130 T N -1.639 112.989 114.554 0.122 0.000 2.915 130 T HA -0.164 4.186 4.350 0.001 0.000 0.269 130 T C 1.636 176.315 174.700 -0.035 0.000 1.071 130 T CA 1.566 63.703 62.100 0.063 0.000 1.132 130 T CB -0.183 68.634 68.868 -0.085 0.000 0.878 130 T HN 0.564 nan 8.240 nan 0.000 0.479 131 N N 1.541 120.118 118.700 -0.206 0.000 2.282 131 N HA 0.390 5.130 4.740 0.001 0.000 0.185 131 N C 0.834 176.355 175.510 0.018 0.000 1.099 131 N CA 0.413 53.282 53.050 -0.302 0.000 0.878 131 N CB 0.477 38.720 38.487 -0.406 0.000 0.993 131 N HN 0.695 nan 8.380 nan 0.000 0.481 132 G N -0.218 108.689 108.800 0.178 0.000 2.343 132 G HA2 0.230 4.191 3.960 0.001 0.000 0.289 132 G HA3 0.230 4.191 3.960 0.001 0.000 0.289 132 G C -3.501 171.562 174.900 0.272 0.000 1.295 132 G CA -0.849 44.426 45.100 0.291 0.000 0.869 132 G HN 0.039 nan 8.290 nan 0.000 0.522 133 P HA 0.599 nan 4.420 nan 0.000 0.288 133 P C -0.705 176.493 177.300 -0.170 0.000 1.267 133 P CA -0.460 62.442 63.100 -0.331 0.000 0.815 133 P CB 2.013 33.448 31.700 -0.441 0.000 0.989 134 V N 2.231 122.029 119.914 -0.194 0.000 2.656 134 V HA 0.265 4.386 4.120 0.001 0.000 0.307 134 V C -0.149 175.874 176.094 -0.119 0.000 1.051 134 V CA -0.669 61.576 62.300 -0.090 0.000 0.893 134 V CB 1.807 33.623 31.823 -0.011 0.000 0.999 134 V HN 0.404 nan 8.190 nan 0.000 0.426 135 D N 2.434 122.780 120.400 -0.090 0.000 2.390 135 D HA 0.281 4.922 4.640 0.001 0.000 0.249 135 D C 1.071 177.332 176.300 -0.065 0.000 1.144 135 D CA 0.013 53.957 54.000 -0.093 0.000 0.880 135 D CB 1.597 42.342 40.800 -0.091 0.000 1.182 135 D HN 0.394 nan 8.370 nan 0.000 0.451 136 L N 2.426 123.610 121.223 -0.065 0.000 2.079 136 L HA -0.240 4.100 4.340 0.001 0.000 0.210 136 L C 2.161 178.979 176.870 -0.086 0.000 1.081 136 L CA 1.340 56.150 54.840 -0.050 0.000 0.752 136 L CB -0.146 41.891 42.059 -0.036 0.000 0.896 136 L HN 0.283 nan 8.230 nan 0.000 0.433 137 K N 0.389 120.721 120.400 -0.114 0.000 2.147 137 K HA -0.228 4.093 4.320 0.001 0.000 0.205 137 K C 2.020 178.537 176.600 -0.138 0.000 1.049 137 K CA 1.449 57.650 56.287 -0.143 0.000 0.936 137 K CB -0.084 32.328 32.500 -0.147 0.000 0.722 137 K HN 0.126 nan 8.250 nan 0.000 0.446 138 K N 0.243 120.576 120.400 -0.112 0.000 2.057 138 K HA -0.099 4.222 4.320 0.001 0.000 0.206 138 K C 2.007 178.549 176.600 -0.097 0.000 1.050 138 K CA 1.467 57.667 56.287 -0.145 0.000 0.935 138 K CB -0.257 32.194 32.500 -0.082 0.000 0.715 138 K HN 0.260 nan 8.250 nan 0.000 0.439 139 I N 0.122 120.737 120.570 0.075 0.000 2.315 139 I HA -0.169 4.001 4.170 0.001 0.000 0.248 139 I C 1.956 178.281 176.117 0.346 0.000 1.117 139 I CA 2.037 63.520 61.300 0.305 0.000 1.404 139 I CB -0.656 37.522 38.000 0.297 0.000 1.071 139 I HN 0.226 nan 8.210 nan 0.000 0.419 140 T N -1.891 112.693 114.554 0.050 0.000 3.023 140 T HA 0.027 4.378 4.350 0.001 0.000 0.266 140 T C 1.711 176.522 174.700 0.185 0.000 1.093 140 T CA 0.897 62.992 62.100 -0.008 0.000 1.129 140 T CB -0.730 67.905 68.868 -0.389 0.000 0.899 140 T HN 0.345 nan 8.240 nan 0.000 0.491 141 N N 1.010 119.701 118.700 -0.015 0.000 2.309 141 N HA 0.049 4.789 4.740 0.001 0.000 0.182 141 N C 1.076 176.557 175.510 -0.049 0.000 1.018 141 N CA 0.596 53.593 53.050 -0.088 0.000 0.876 141 N CB -0.622 37.722 38.487 -0.238 0.000 0.972 141 N HN 0.406 nan 8.380 nan 0.000 0.434 142 F N -0.422 119.553 119.950 0.041 0.000 2.449 142 F HA -0.068 4.459 4.527 0.001 0.000 0.299 142 F C 1.122 176.690 175.800 -0.388 0.000 1.092 142 F CA 0.755 58.623 58.000 -0.219 0.000 1.446 142 F CB -0.387 38.369 39.000 -0.407 0.000 1.084 142 F HN 0.001 nan 8.300 nan 0.000 0.567 143 F N -1.156 118.965 119.950 0.284 0.000 2.682 143 F HA 0.248 4.776 4.527 0.001 0.000 0.308 143 F C 0.904 176.883 175.800 0.298 0.000 1.093 143 F CA -0.658 57.465 58.000 0.205 0.000 1.244 143 F CB -0.185 38.934 39.000 0.199 0.000 1.052 143 F HN -0.432 nan 8.300 nan 0.000 0.573 144 R N 0.722 121.497 120.500 0.459 0.000 2.537 144 R HA 0.037 4.378 4.340 0.001 0.000 0.281 144 R C 1.704 178.154 176.300 0.250 0.000 0.988 144 R CA 0.509 56.852 56.100 0.406 0.000 1.077 144 R CB 0.116 30.523 30.300 0.180 0.000 0.932 144 R HN 0.355 nan 8.270 nan 0.000 0.409 145 G N 2.447 111.395 108.800 0.247 0.000 2.790 145 G HA2 -0.316 3.644 3.960 0.001 0.000 0.220 145 G HA3 -0.316 3.644 3.960 0.001 0.000 0.220 145 G C 0.708 175.661 174.900 0.087 0.000 1.095 145 G CA 1.370 46.549 45.100 0.131 0.000 0.713 145 G HN 0.836 nan 8.290 nan 0.000 0.603 146 D N -1.495 118.955 120.400 0.084 0.000 2.441 146 D HA 0.068 4.708 4.640 0.001 0.000 0.210 146 D C 1.986 178.309 176.300 0.038 0.000 1.102 146 D CA -0.202 53.830 54.000 0.054 0.000 0.840 146 D CB -0.169 40.660 40.800 0.048 0.000 0.990 146 D HN 0.325 nan 8.370 nan 0.000 0.505 147 R N -0.769 119.756 120.500 0.041 0.000 2.373 147 R HA 0.264 4.604 4.340 0.001 0.000 0.221 147 R C -0.146 176.151 176.300 -0.006 0.000 0.893 147 R CA 0.033 56.145 56.100 0.020 0.000 1.049 147 R CB 0.974 31.287 30.300 0.022 0.000 1.119 147 R HN 0.086 nan 8.270 nan 0.000 0.535 148 C N 1.515 120.814 119.300 -0.001 0.000 3.287 148 C HA 0.350 4.811 4.460 0.001 0.000 0.260 148 C C 1.273 176.254 174.990 -0.016 0.000 1.133 148 C CA -0.748 58.247 59.018 -0.038 0.000 1.402 148 C CB -0.106 27.577 27.740 -0.096 0.000 1.832 148 C HN 0.427 nan 8.230 nan 0.000 0.509 149 R N 1.309 121.811 120.500 0.002 0.000 2.189 149 R HA -0.061 4.279 4.340 0.001 0.000 0.223 149 R C 1.991 178.296 176.300 0.008 0.000 1.092 149 R CA 1.550 57.657 56.100 0.012 0.000 0.989 149 R CB -0.063 30.249 30.300 0.020 0.000 0.876 149 R HN 0.807 nan 8.270 nan 0.000 0.457 150 S N 0.199 115.907 115.700 0.014 0.000 2.607 150 S HA 0.063 4.534 4.470 0.001 0.000 0.224 150 S C 1.582 176.162 174.600 -0.034 0.000 0.969 150 S CA 0.441 58.656 58.200 0.025 0.000 0.927 150 S CB 0.037 63.297 63.200 0.101 0.000 0.772 150 S HN 0.231 nan 8.310 nan 0.000 0.533 151 L N 1.234 122.404 121.223 -0.090 0.000 2.906 151 L HA 0.231 4.572 4.340 0.001 0.000 0.255 151 L C -0.082 176.722 176.870 -0.110 0.000 1.166 151 L CA -0.192 54.554 54.840 -0.156 0.000 0.977 151 L CB 0.195 42.097 42.059 -0.261 0.000 1.313 151 L HN 0.139 nan 8.230 nan 0.000 0.549 152 T N 0.597 115.124 114.554 -0.045 0.000 2.902 152 T HA 0.269 4.620 4.350 0.001 0.000 0.301 152 T C 1.253 175.960 174.700 0.012 0.000 1.012 152 T CA 0.877 62.975 62.100 -0.004 0.000 1.151 152 T CB 0.985 69.871 68.868 0.029 0.000 0.946 152 T HN 0.535 nan 8.240 nan 0.000 0.542 153 G N 2.719 111.541 108.800 0.037 0.000 2.162 153 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 153 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 153 G C -0.040 174.909 174.900 0.082 0.000 0.976 153 G CA 0.202 45.363 45.100 0.103 0.000 0.655 153 G HN 0.679 nan 8.290 nan 0.000 0.533 154 K N 0.896 121.242 120.400 -0.090 0.000 2.259 154 K HA 0.530 4.851 4.320 0.001 0.000 0.252 154 K C -2.665 173.668 176.600 -0.445 0.000 0.936 154 K CA -2.294 53.838 56.287 -0.258 0.000 0.810 154 K CB 2.629 34.989 32.500 -0.234 0.000 1.143 154 K HN -0.060 nan 8.250 nan 0.000 0.427 155 P HA 0.052 nan 4.420 nan 0.000 0.265 155 P C -1.143 175.911 177.300 -0.409 0.000 1.222 155 P CA -0.204 62.514 63.100 -0.637 0.000 0.767 155 P CB 0.471 31.729 31.700 -0.736 0.000 0.801 156 K N 3.743 123.876 120.400 -0.445 0.000 2.253 156 K HA 0.414 4.735 4.320 0.001 0.000 0.277 156 K C -0.184 176.223 176.600 -0.323 0.000 1.053 156 K CA -0.144 55.890 56.287 -0.422 0.000 0.892 156 K CB 0.468 32.515 32.500 -0.754 0.000 1.102 156 K HN 0.422 nan 8.250 nan 0.000 0.469 157 L N 4.468 125.428 121.223 -0.439 0.000 2.313 157 L HA 0.533 4.873 4.340 0.001 0.000 0.283 157 L C -0.825 175.694 176.870 -0.584 0.000 1.013 157 L CA -0.783 53.857 54.840 -0.334 0.000 0.816 157 L CB 0.749 42.678 42.059 -0.216 0.000 1.236 157 L HN 0.439 nan 8.230 nan 0.000 0.419 158 F N 3.884 123.719 119.950 -0.191 0.000 2.460 158 F HA 0.464 4.992 4.527 0.000 0.000 0.341 158 F C 0.041 175.788 175.800 -0.088 0.000 1.130 158 F CA -0.647 57.262 58.000 -0.152 0.000 0.962 158 F CB 1.669 40.619 39.000 -0.083 0.000 1.171 158 F HN 0.195 nan 8.300 nan 0.000 0.436 159 I N 5.606 126.203 120.570 0.045 0.000 2.315 159 I HA 0.330 4.500 4.170 0.001 0.000 0.291 159 I C -0.281 175.909 176.117 0.123 0.000 1.006 159 I CA -0.647 60.732 61.300 0.132 0.000 1.265 159 I CB 1.056 39.129 38.000 0.121 0.000 1.387 159 I HN 0.429 nan 8.210 nan 0.000 0.475 160 I N 5.954 126.579 120.570 0.091 0.000 2.420 160 I HA 0.175 4.346 4.170 0.001 0.000 0.282 160 I C 0.013 176.171 176.117 0.069 0.000 1.019 160 I CA -0.568 60.760 61.300 0.047 0.000 1.130 160 I CB 1.409 39.365 38.000 -0.073 0.000 1.262 160 I HN 0.426 nan 8.210 nan 0.000 0.454 161 Q N 6.426 126.299 119.800 0.123 0.000 2.456 161 Q HA 0.827 5.168 4.340 0.001 0.000 0.234 161 Q C -1.011 175.010 176.000 0.035 0.000 1.061 161 Q CA -0.238 55.627 55.803 0.103 0.000 0.896 161 Q CB 0.983 29.834 28.738 0.188 0.000 1.233 161 Q HN 0.772 nan 8.270 nan 0.000 0.506 165 G N -0.049 108.736 108.800 -0.025 0.000 2.346 165 G HA2 -0.101 3.859 3.960 0.001 0.000 0.294 165 G HA3 -0.101 3.859 3.960 0.001 0.000 0.294 165 G C 0.179 175.067 174.900 -0.020 0.000 1.294 165 G CA -0.061 45.011 45.100 -0.046 0.000 0.962 165 G HN 0.012 nan 8.290 nan 0.000 0.508 166 T N -2.323 112.188 114.554 -0.072 0.000 3.003 166 T HA 0.390 4.740 4.350 0.001 0.000 0.261 166 T C 0.558 175.179 174.700 -0.131 0.000 1.003 166 T CA 0.801 62.868 62.100 -0.055 0.000 0.917 166 T CB 0.283 69.111 68.868 -0.066 0.000 1.084 166 T HN 0.573 nan 8.240 nan 0.000 0.522 167 E N 1.326 121.364 120.200 -0.269 0.000 2.502 167 E HA 0.259 4.609 4.350 0.001 0.000 0.261 167 E C -0.785 175.708 176.600 -0.178 0.000 0.974 167 E CA 0.209 56.357 56.400 -0.419 0.000 0.936 167 E CB 0.453 29.575 29.700 -0.962 0.000 0.926 167 E HN 0.461 nan 8.360 nan 0.000 0.459 168 L N 3.044 124.267 121.223 0.001 0.000 2.322 168 L HA 0.256 4.597 4.340 0.001 0.000 0.281 168 L C -0.041 177.055 176.870 0.377 0.000 1.014 168 L CA -0.751 54.236 54.840 0.245 0.000 0.815 168 L CB 1.495 43.619 42.059 0.108 0.000 1.247 168 L HN 0.461 nan 8.230 nan 0.000 0.421 169 D N 1.820 122.511 120.400 0.486 0.000 2.365 169 D HA 0.096 4.737 4.640 0.001 0.000 0.237 169 D C 0.605 177.033 176.300 0.215 0.000 1.190 169 D CA -0.257 53.942 54.000 0.332 0.000 0.867 169 D CB 1.423 42.307 40.800 0.140 0.000 1.050 169 D HN 0.586 nan 8.370 nan 0.000 0.491 170 C N 3.257 122.650 119.300 0.153 0.000 2.449 170 C HA 0.221 4.682 4.460 0.001 0.000 0.283 170 C C 1.404 176.433 174.990 0.065 0.000 1.453 170 C CA 0.708 59.781 59.018 0.092 0.000 1.779 170 C CB -1.507 26.271 27.740 0.064 0.000 1.779 170 C HN 0.887 nan 8.230 nan 0.000 0.546 171 G N 0.374 109.214 108.800 0.068 0.000 2.819 171 G HA2 -0.060 3.900 3.960 0.001 0.000 0.682 171 G HA3 -0.060 3.900 3.960 0.001 0.000 0.682 171 G C -1.067 173.850 174.900 0.028 0.000 1.481 171 G CA -0.139 44.987 45.100 0.043 0.000 0.904 171 G HN 0.377 nan 8.290 nan 0.000 0.563 172 I N -0.344 120.238 120.570 0.020 0.000 2.828 172 I HA 0.726 4.897 4.170 0.001 0.000 0.302 172 I C -0.141 175.981 176.117 0.009 0.000 1.101 172 I CA -1.288 60.021 61.300 0.014 0.000 1.031 172 I CB 2.115 40.123 38.000 0.014 0.000 1.231 172 I HN 0.799 nan 8.210 nan 0.000 0.427 173 E N 2.921 123.125 120.200 0.006 0.000 2.227 173 E HA 0.618 4.969 4.350 0.001 0.000 0.282 173 E C -0.841 175.760 176.600 0.002 0.000 1.015 173 E CA 0.032 56.434 56.400 0.003 0.000 0.823 173 E CB 0.754 30.456 29.700 0.003 0.000 1.081 173 E HN 0.701 nan 8.360 nan 0.000 0.396 174 T N 2.357 116.911 114.554 -0.001 0.000 4.158 174 T HA 0.010 4.360 4.350 0.001 0.000 0.319 174 T C -0.754 173.944 174.700 -0.005 0.000 0.880 174 T CA -0.094 62.005 62.100 -0.002 0.000 0.893 174 T CB -0.566 68.301 68.868 -0.001 0.000 1.120 174 T HN 0.835 nan 8.240 nan 0.000 0.613 186 K N 1.259 121.795 120.400 0.227 0.000 2.543 186 K HA 0.474 4.794 4.320 0.001 0.000 0.255 186 K C -1.111 175.553 176.600 0.106 0.000 0.934 186 K CA -0.415 55.949 56.287 0.129 0.000 0.810 186 K CB 2.371 34.930 32.500 0.100 0.000 1.315 186 K HN 0.449 nan 8.250 nan 0.000 0.433 187 I N -0.431 120.191 120.570 0.087 0.000 2.797 187 I HA 0.675 4.845 4.170 0.001 0.000 0.307 187 I C -2.353 173.813 176.117 0.082 0.000 1.033 187 I CA -2.651 58.696 61.300 0.078 0.000 1.071 187 I CB 1.400 39.449 38.000 0.082 0.000 1.255 187 I HN 0.363 nan 8.210 nan 0.000 0.445 188 P HA 0.096 nan 4.420 nan 0.000 0.271 188 P C 0.894 178.264 177.300 0.116 0.000 1.216 188 P CA -0.566 62.587 63.100 0.088 0.000 0.771 188 P CB 1.163 32.914 31.700 0.085 0.000 0.864 189 V N -1.175 118.803 119.914 0.107 0.000 2.913 189 V HA -0.102 4.018 4.120 0.001 0.000 0.260 189 V C 1.056 177.275 176.094 0.209 0.000 1.098 189 V CA 1.604 63.987 62.300 0.139 0.000 1.121 189 V CB -0.715 31.167 31.823 0.098 0.000 0.714 189 V HN 0.410 nan 8.190 nan 0.000 0.487 190 D N 0.762 121.259 120.400 0.162 0.000 2.339 190 D HA 0.343 4.983 4.640 0.001 0.000 0.217 190 D C 1.054 177.553 176.300 0.331 0.000 1.050 190 D CA 0.755 54.847 54.000 0.153 0.000 0.856 190 D CB 0.762 41.579 40.800 0.027 0.000 0.922 190 D HN 0.670 nan 8.370 nan 0.000 0.518 191 A N 0.580 123.588 122.820 0.313 0.000 2.313 191 A HA 0.217 4.537 4.320 0.001 0.000 0.261 191 A C 0.539 178.314 177.584 0.318 0.000 1.090 191 A CA -0.109 52.105 52.037 0.294 0.000 0.807 191 A CB 0.422 19.533 19.000 0.186 0.000 1.055 191 A HN 0.248 nan 8.150 nan 0.000 0.492 192 D N -1.828 118.710 120.400 0.229 0.000 2.981 192 D HA -0.154 4.486 4.640 0.001 0.000 0.223 192 D C -0.826 175.414 176.300 -0.101 0.000 1.151 192 D CA 1.356 55.407 54.000 0.085 0.000 0.827 192 D CB -1.748 39.044 40.800 -0.014 0.000 1.101 192 D HN 0.379 nan 8.370 nan 0.000 0.426 193 F N 0.166 120.139 119.950 0.037 0.000 2.480 193 F HA 0.600 5.127 4.527 0.001 0.000 0.329 193 F C 0.570 176.303 175.800 -0.112 0.000 1.091 193 F CA -0.845 57.103 58.000 -0.086 0.000 0.972 193 F CB 1.858 40.769 39.000 -0.148 0.000 1.150 193 F HN -0.143 nan 8.300 nan 0.000 0.467 194 L N 4.012 125.223 121.223 -0.021 0.000 2.381 194 L HA 0.505 4.845 4.340 0.001 0.000 0.274 194 L C -1.688 175.122 176.870 -0.100 0.000 0.988 194 L CA -0.733 54.126 54.840 0.032 0.000 0.824 194 L CB 1.305 43.446 42.059 0.138 0.000 1.263 194 L HN 0.541 nan 8.230 nan 0.000 0.410 195 Y N 3.617 124.022 120.300 0.175 0.000 2.342 195 Y HA 0.561 5.111 4.550 0.001 0.000 0.338 195 Y C 0.458 176.341 175.900 -0.027 0.000 0.965 195 Y CA -0.728 57.377 58.100 0.009 0.000 1.159 195 Y CB 1.663 40.051 38.460 -0.121 0.000 1.157 195 Y HN 0.570 nan 8.280 nan 0.000 0.486 196 A N 4.666 127.539 122.820 0.088 0.000 2.444 196 A HA 0.529 4.849 4.320 0.001 0.000 0.332 196 A C -1.250 176.346 177.584 0.019 0.000 1.430 196 A CA -0.511 51.618 52.037 0.153 0.000 0.975 196 A CB -0.577 18.603 19.000 0.299 0.000 1.147 196 A HN 0.720 nan 8.150 nan 0.000 0.524 197 Y N 1.186 121.471 120.300 -0.025 0.000 2.301 197 Y HA 0.236 4.786 4.550 0.001 0.000 0.325 197 Y C 1.855 177.319 175.900 -0.728 0.000 1.203 197 Y CA 0.567 58.529 58.100 -0.231 0.000 1.255 197 Y CB 1.478 39.856 38.460 -0.136 0.000 1.232 197 Y HN 0.760 nan 8.280 nan 0.000 0.501 198 S N -0.862 114.378 115.700 -0.767 0.000 2.461 198 S HA 0.016 4.486 4.470 0.001 0.000 0.228 198 S C 0.570 174.897 174.600 -0.455 0.000 1.005 198 S CA 0.738 58.223 58.200 -1.192 0.000 0.942 198 S CB -0.466 62.341 63.200 -0.655 0.000 0.776 198 S HN 0.773 nan 8.310 nan 0.000 0.514 199 T N -1.714 112.706 114.554 -0.223 0.000 2.841 199 T HA 0.786 5.136 4.350 0.001 0.000 0.296 199 T C -0.361 174.287 174.700 -0.087 0.000 1.166 199 T CA -0.536 61.500 62.100 -0.108 0.000 1.007 199 T CB 1.291 70.138 68.868 -0.035 0.000 1.253 199 T HN 0.421 nan 8.240 nan 0.000 0.511 200 A N 2.077 124.846 122.820 -0.086 0.000 2.520 200 A HA 0.552 4.873 4.320 0.001 0.000 0.235 200 A C -2.239 175.375 177.584 0.051 0.000 1.065 200 A CA -1.082 50.917 52.037 -0.063 0.000 0.764 200 A CB -1.002 17.895 19.000 -0.172 0.000 1.002 200 A HN 0.737 nan 8.150 nan 0.000 0.502 201 P HA 0.103 nan 4.420 nan 0.000 0.260 201 P C 1.034 178.374 177.300 0.066 0.000 1.172 201 P CA 1.906 64.973 63.100 -0.054 0.000 0.760 201 P CB 0.335 31.977 31.700 -0.096 0.000 0.773 202 G N 1.757 110.538 108.800 -0.032 0.000 2.241 202 G HA2 -0.255 3.705 3.960 0.001 0.000 0.244 202 G HA3 -0.255 3.705 3.960 0.001 0.000 0.244 202 G C -0.254 174.502 174.900 -0.240 0.000 0.998 202 G CA -0.301 44.718 45.100 -0.136 0.000 0.621 202 G HN 0.454 nan 8.290 nan 0.000 0.519 203 Y N -0.297 119.976 120.300 -0.046 0.000 2.335 203 Y HA 0.629 5.180 4.550 0.001 0.000 0.323 203 Y C 0.682 176.568 175.900 -0.022 0.000 1.224 203 Y CA -1.069 57.025 58.100 -0.011 0.000 1.241 203 Y CB 0.633 39.096 38.460 0.004 0.000 1.235 203 Y HN 0.229 nan 8.280 nan 0.000 0.492 204 Y N 1.057 121.354 120.300 -0.006 0.000 2.379 204 Y HA 0.266 4.816 4.550 0.000 0.000 0.337 204 Y C 0.149 175.914 175.900 -0.224 0.000 1.238 204 Y CA -0.044 57.943 58.100 -0.187 0.000 1.405 204 Y CB 0.820 39.073 38.460 -0.345 0.000 1.310 204 Y HN 0.480 nan 8.280 nan 0.000 0.569 205 S N 5.159 120.207 115.700 -1.085 0.000 2.498 205 S HA 0.384 4.854 4.470 0.001 0.000 0.317 205 S C -1.565 172.357 174.600 -1.129 0.000 1.090 205 S CA -0.623 57.109 58.200 -0.780 0.000 1.089 205 S CB 0.092 63.018 63.200 -0.457 0.000 0.997 205 S HN 0.632 nan 8.310 nan 0.000 0.470 206 W N 4.119 124.971 121.300 -0.748 0.000 2.316 206 W HA 0.549 5.209 4.660 0.001 0.000 0.311 206 W C 0.786 176.840 176.519 -0.776 0.000 1.217 206 W CA -0.706 56.094 57.345 -0.908 0.000 1.199 206 W CB 0.751 29.094 29.460 -1.862 0.000 1.202 206 W HN 0.428 nan 8.180 nan 0.000 0.528 207 R N 2.419 122.832 120.500 -0.144 0.000 2.670 207 R HA 0.280 4.621 4.340 0.001 0.000 0.289 207 R C -0.503 175.915 176.300 0.197 0.000 0.965 207 R CA -1.046 55.059 56.100 0.009 0.000 0.899 207 R CB 1.560 31.872 30.300 0.020 0.000 1.173 207 R HN 0.358 nan 8.270 nan 0.000 0.456 208 N N 0.566 119.442 118.700 0.294 0.000 2.408 208 N HA 0.039 4.779 4.740 0.001 0.000 0.280 208 N C 0.271 175.913 175.510 0.220 0.000 1.002 208 N CA 0.013 53.264 53.050 0.335 0.000 0.907 208 N CB 2.091 40.847 38.487 0.449 0.000 1.161 208 N HN 0.471 nan 8.380 nan 0.000 0.488 209 S N 2.969 118.777 115.700 0.181 0.000 2.419 209 S HA -0.103 4.368 4.470 0.001 0.000 0.235 209 S C 1.507 176.175 174.600 0.114 0.000 1.019 209 S CA 1.345 59.625 58.200 0.132 0.000 0.982 209 S CB 0.114 63.384 63.200 0.117 0.000 0.789 209 S HN 0.678 nan 8.310 nan 0.000 0.490 210 K N 0.312 120.785 120.400 0.122 0.000 2.108 210 K HA 0.014 4.334 4.320 0.001 0.000 0.204 210 K C 0.556 177.218 176.600 0.103 0.000 1.036 210 K CA 1.312 57.658 56.287 0.098 0.000 0.965 210 K CB -0.023 32.526 32.500 0.083 0.000 0.804 210 K HN 0.408 nan 8.250 nan 0.000 0.454 211 D N 0.334 120.815 120.400 0.135 0.000 2.395 211 D HA 0.149 4.789 4.640 0.001 0.000 0.226 211 D C 0.793 177.193 176.300 0.166 0.000 1.146 211 D CA 0.320 54.403 54.000 0.138 0.000 0.830 211 D CB 0.370 41.253 40.800 0.138 0.000 0.958 211 D HN 0.448 nan 8.370 nan 0.000 0.501 212 G N 1.854 110.751 108.800 0.162 0.000 2.698 212 G HA2 -0.247 3.714 3.960 0.001 0.000 0.233 212 G HA3 -0.247 3.714 3.960 0.001 0.000 0.233 212 G C 0.032 175.060 174.900 0.214 0.000 1.352 212 G CA -0.163 45.030 45.100 0.155 0.000 0.879 212 G HN 0.668 nan 8.290 nan 0.000 0.567 213 S N -0.362 115.440 115.700 0.170 0.000 2.576 213 S HA 0.323 4.793 4.470 0.001 0.000 0.276 213 S C 1.246 176.004 174.600 0.264 0.000 1.339 213 S CA 0.700 59.003 58.200 0.172 0.000 1.039 213 S CB 0.716 63.982 63.200 0.111 0.000 0.902 213 S HN 0.851 nan 8.310 nan 0.000 0.516 214 W N 1.846 123.125 121.300 -0.034 0.000 2.318 214 W HA -0.115 4.546 4.660 0.001 0.000 0.313 214 W C 2.007 178.335 176.519 -0.318 0.000 1.221 214 W CA 0.437 57.503 57.345 -0.466 0.000 1.266 214 W CB -1.601 27.424 29.460 -0.725 0.000 1.150 214 W HN 0.893 nan 8.180 nan 0.000 0.496 215 F N 0.746 120.709 119.950 0.022 0.000 2.060 215 F HA -0.183 4.344 4.527 0.000 0.000 0.295 215 F C 2.184 178.014 175.800 0.049 0.000 1.120 215 F CA 1.531 59.543 58.000 0.020 0.000 1.205 215 F CB -0.893 38.128 39.000 0.035 0.000 0.986 215 F HN -0.338 nan 8.300 nan 0.000 0.470 216 I N 0.772 121.321 120.570 -0.034 0.000 2.208 216 I HA -0.327 3.844 4.170 0.001 0.000 0.245 216 I C 2.472 178.536 176.117 -0.089 0.000 1.097 216 I CA 1.627 62.843 61.300 -0.139 0.000 1.363 216 I CB -1.635 36.381 38.000 0.027 0.000 1.051 216 I HN 0.402 nan 8.210 nan 0.000 0.413 217 Q N 0.747 120.559 119.800 0.020 0.000 2.077 217 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 217 Q C 2.295 178.326 176.000 0.052 0.000 0.989 217 Q CA 2.675 58.523 55.803 0.074 0.000 0.853 217 Q CB 0.144 28.995 28.738 0.188 0.000 0.907 217 Q HN 0.459 nan 8.270 nan 0.000 0.418 218 S N 0.665 116.381 115.700 0.025 0.000 2.395 218 S HA -0.105 4.365 4.470 0.001 0.000 0.225 218 S C 1.770 176.339 174.600 -0.051 0.000 1.027 218 S CA 0.874 59.098 58.200 0.040 0.000 0.965 218 S CB -0.300 62.943 63.200 0.071 0.000 0.812 218 S HN 0.421 nan 8.310 nan 0.000 0.482 219 L N 1.820 122.913 121.223 -0.217 0.000 2.012 219 L HA -0.101 4.240 4.340 0.001 0.000 0.210 219 L C 2.223 179.025 176.870 -0.114 0.000 1.073 219 L CA 1.741 56.440 54.840 -0.236 0.000 0.748 219 L CB -1.051 40.703 42.059 -0.508 0.000 0.891 219 L HN 0.301 nan 8.230 nan 0.000 0.431 220 C N -0.062 119.174 119.300 -0.107 0.000 2.432 220 C HA -0.091 4.370 4.460 0.001 0.000 0.277 220 C C 3.043 177.990 174.990 -0.071 0.000 1.249 220 C CA 0.688 59.649 59.018 -0.095 0.000 1.725 220 C CB -1.690 26.014 27.740 -0.060 0.000 2.028 220 C HN 0.758 nan 8.230 nan 0.000 0.477 221 A N -0.374 122.428 122.820 -0.031 0.000 1.908 221 A HA -0.241 4.080 4.320 0.001 0.000 0.218 221 A C 2.045 179.619 177.584 -0.017 0.000 1.181 221 A CA 2.212 54.238 52.037 -0.019 0.000 0.627 221 A CB -0.552 18.458 19.000 0.017 0.000 0.818 221 A HN 0.522 nan 8.150 nan 0.000 0.445 222 M N -0.877 118.742 119.600 0.031 0.000 2.254 222 M HA 0.117 4.597 4.480 0.001 0.000 0.265 222 M C 1.829 178.209 176.300 0.134 0.000 1.066 222 M CA 1.014 56.394 55.300 0.133 0.000 1.123 222 M CB -0.381 32.323 32.600 0.173 0.000 1.388 222 M HN 0.396 nan 8.290 nan 0.000 0.425 223 L N -0.902 120.333 121.223 0.020 0.000 2.023 223 L HA -0.207 4.133 4.340 0.001 0.000 0.205 223 L C 2.260 179.076 176.870 -0.090 0.000 1.073 223 L CA 1.313 56.123 54.840 -0.050 0.000 0.745 223 L CB -0.565 41.346 42.059 -0.247 0.000 0.900 223 L HN 0.147 nan 8.230 nan 0.000 0.435 224 K N -0.408 119.920 120.400 -0.120 0.000 2.074 224 K HA -0.291 4.029 4.320 0.001 0.000 0.209 224 K C 2.195 178.714 176.600 -0.134 0.000 1.048 224 K CA 1.770 57.989 56.287 -0.115 0.000 0.926 224 K CB -0.146 32.292 32.500 -0.102 0.000 0.713 224 K HN 0.278 nan 8.250 nan 0.000 0.444 225 Q N -0.980 118.704 119.800 -0.193 0.000 2.172 225 Q HA -0.122 4.219 4.340 0.001 0.000 0.200 225 Q C 0.539 176.237 176.000 -0.503 0.000 0.964 225 Q CA 1.332 56.886 55.803 -0.415 0.000 0.855 225 Q CB 0.342 28.703 28.738 -0.629 0.000 0.918 225 Q HN 0.383 nan 8.270 nan 0.000 0.444 226 Y N -2.502 117.788 120.300 -0.016 0.000 2.610 226 Y HA 0.410 4.961 4.550 0.001 0.000 0.254 226 Y C 1.343 177.257 175.900 0.023 0.000 1.110 226 Y CA -0.010 58.093 58.100 0.006 0.000 1.238 226 Y CB 0.224 38.716 38.460 0.054 0.000 1.322 226 Y HN 0.119 nan 8.280 nan 0.000 0.547 227 A N 0.658 123.550 122.820 0.120 0.000 1.972 227 A HA -0.195 4.125 4.320 0.001 0.000 0.219 227 A C 1.956 179.527 177.584 -0.023 0.000 1.169 227 A CA 2.119 54.255 52.037 0.166 0.000 0.635 227 A CB -0.487 18.552 19.000 0.064 0.000 0.810 227 A HN 0.519 nan 8.150 nan 0.000 0.446 228 D N -0.649 119.462 120.400 -0.483 0.000 2.347 228 D HA -0.080 4.561 4.640 0.001 0.000 0.215 228 D C 1.359 177.430 176.300 -0.381 0.000 0.976 228 D CA 1.038 54.334 54.000 -1.173 0.000 0.884 228 D CB -0.043 40.014 40.800 -1.238 0.000 0.915 228 D HN 0.576 nan 8.370 nan 0.000 0.526 229 K N -0.155 120.210 120.400 -0.059 0.000 2.363 229 K HA 0.272 4.592 4.320 0.001 0.000 0.215 229 K C 0.937 177.658 176.600 0.200 0.000 1.179 229 K CA -0.185 56.147 56.287 0.075 0.000 0.856 229 K CB 0.516 33.096 32.500 0.132 0.000 1.371 229 K HN -0.025 nan 8.250 nan 0.000 0.455 230 L N 2.403 123.771 121.223 0.243 0.000 2.418 230 L HA 0.176 4.516 4.340 0.001 0.000 0.265 230 L C 0.662 177.685 176.870 0.254 0.000 1.143 230 L CA -0.624 54.367 54.840 0.253 0.000 0.809 230 L CB 0.512 42.658 42.059 0.145 0.000 1.124 230 L HN 0.235 nan 8.230 nan 0.000 0.456 231 E N 0.826 121.082 120.200 0.094 0.000 2.398 231 E HA -0.088 4.262 4.350 0.001 0.000 0.263 231 E C 0.511 177.061 176.600 -0.084 0.000 1.046 231 E CA -0.023 56.139 56.400 -0.397 0.000 0.908 231 E CB 0.720 30.045 29.700 -0.625 0.000 0.963 231 E HN 0.418 nan 8.360 nan 0.000 0.431 232 F N 4.125 123.915 119.950 -0.266 0.000 2.091 232 F HA -0.276 4.252 4.527 0.002 0.000 0.299 232 F C 1.948 177.746 175.800 -0.004 0.000 1.103 232 F CA 1.452 59.423 58.000 -0.049 0.000 1.228 232 F CB -0.191 38.764 39.000 -0.076 0.000 0.984 232 F HN 0.470 nan 8.300 nan 0.000 0.477 233 M N -0.578 118.952 119.600 -0.117 0.000 2.144 233 M HA -0.253 4.228 4.480 0.001 0.000 0.260 233 M C 2.273 178.571 176.300 -0.004 0.000 1.067 233 M CA 1.718 56.936 55.300 -0.138 0.000 1.095 233 M CB -1.961 30.571 32.600 -0.112 0.000 1.365 233 M HN 0.359 nan 8.290 nan 0.000 0.406 234 H N -0.793 118.241 119.070 -0.059 0.000 2.395 234 H HA 0.021 4.578 4.556 0.002 0.000 0.299 234 H C 2.244 177.526 175.328 -0.075 0.000 1.070 234 H CA 0.811 56.821 56.048 -0.062 0.000 1.356 234 H CB 0.199 29.930 29.762 -0.051 0.000 1.401 234 H HN 0.283 nan 8.280 nan 0.000 0.524 235 I N 0.758 121.390 120.570 0.103 0.000 2.142 235 I HA -0.279 3.891 4.170 0.001 0.000 0.240 235 I C 2.158 178.287 176.117 0.020 0.000 1.078 235 I CA 1.084 62.443 61.300 0.098 0.000 1.343 235 I CB -0.182 37.998 38.000 0.300 0.000 1.046 235 I HN 0.229 nan 8.210 nan 0.000 0.405 236 L N 0.077 121.232 121.223 -0.113 0.000 2.079 236 L HA -0.219 4.121 4.340 0.001 0.000 0.210 236 L C 2.637 179.501 176.870 -0.009 0.000 1.081 236 L CA 1.546 56.314 54.840 -0.121 0.000 0.752 236 L CB -1.014 40.866 42.059 -0.298 0.000 0.896 236 L HN 0.317 nan 8.230 nan 0.000 0.433 237 T N -0.651 113.901 114.554 -0.003 0.000 2.684 237 T HA -0.179 4.172 4.350 0.001 0.000 0.267 237 T C 1.987 176.696 174.700 0.016 0.000 1.036 237 T CA 1.128 63.238 62.100 0.018 0.000 1.148 237 T CB -0.189 68.693 68.868 0.023 0.000 0.863 237 T HN 0.314 nan 8.240 nan 0.000 0.436 238 R N 0.609 121.108 120.500 -0.002 0.000 2.096 238 R HA -0.018 4.323 4.340 0.001 0.000 0.235 238 R C 2.514 178.853 176.300 0.066 0.000 1.127 238 R CA 0.876 56.982 56.100 0.010 0.000 0.968 238 R CB -1.039 29.245 30.300 -0.027 0.000 0.861 238 R HN 0.310 nan 8.270 nan 0.000 0.440 239 V N 2.233 122.191 119.914 0.074 0.000 2.295 239 V HA -0.266 3.855 4.120 0.001 0.000 0.246 239 V C 1.888 178.063 176.094 0.135 0.000 1.049 239 V CA 1.816 64.175 62.300 0.099 0.000 1.024 239 V CB -0.612 31.253 31.823 0.071 0.000 0.648 239 V HN 0.287 nan 8.190 nan 0.000 0.447 240 N N 0.257 119.031 118.700 0.123 0.000 2.036 240 N HA -0.224 4.516 4.740 0.001 0.000 0.195 240 N C 1.980 177.550 175.510 0.100 0.000 1.037 240 N CA 1.888 55.008 53.050 0.117 0.000 0.855 240 N CB -0.496 38.038 38.487 0.079 0.000 1.033 240 N HN 0.411 nan 8.380 nan 0.000 0.423 241 R N 1.085 121.630 120.500 0.075 0.000 2.091 241 R HA -0.102 4.239 4.340 0.001 0.000 0.238 241 R C 2.086 178.444 176.300 0.096 0.000 1.136 241 R CA 1.550 57.690 56.100 0.067 0.000 0.959 241 R CB -0.082 30.243 30.300 0.040 0.000 0.856 241 R HN 0.190 nan 8.270 nan 0.000 0.437 242 K N -0.193 120.280 120.400 0.121 0.000 2.026 242 K HA -0.106 4.214 4.320 0.001 0.000 0.208 242 K C 1.863 178.627 176.600 0.273 0.000 1.048 242 K CA 1.586 57.976 56.287 0.172 0.000 0.929 242 K CB 0.064 32.673 32.500 0.182 0.000 0.713 242 K HN 0.050 nan 8.250 nan 0.000 0.439 243 V N 1.069 121.113 119.914 0.217 0.000 2.358 243 V HA -0.209 3.912 4.120 0.001 0.000 0.246 243 V C 2.391 178.611 176.094 0.211 0.000 1.047 243 V CA 1.937 64.341 62.300 0.175 0.000 1.035 243 V CB -0.652 31.264 31.823 0.155 0.000 0.658 243 V HN 0.486 nan 8.190 nan 0.000 0.452 244 A N 0.636 123.550 122.820 0.156 0.000 1.933 244 A HA -0.212 4.109 4.320 0.001 0.000 0.218 244 A C 2.449 180.085 177.584 0.087 0.000 1.175 244 A CA 2.658 54.764 52.037 0.115 0.000 0.628 244 A CB -0.712 18.335 19.000 0.077 0.000 0.814 244 A HN 0.646 nan 8.150 nan 0.000 0.444 245 T N -3.452 111.150 114.554 0.080 0.000 3.042 245 T HA 0.120 4.470 4.350 0.001 0.000 0.245 245 T C 1.411 176.098 174.700 -0.022 0.000 1.029 245 T CA 0.890 63.005 62.100 0.025 0.000 1.120 245 T CB -0.199 68.678 68.868 0.015 0.000 0.917 245 T HN 0.495 nan 8.240 nan 0.000 0.467 246 E N 0.027 120.223 120.200 -0.007 0.000 2.502 246 E HA 0.258 4.609 4.350 0.001 0.000 0.194 246 E C -0.768 175.510 176.600 -0.538 0.000 1.062 246 E CA 0.102 56.361 56.400 -0.235 0.000 0.867 246 E CB 0.089 29.618 29.700 -0.285 0.000 0.888 246 E HN 0.510 nan 8.360 nan 0.000 0.510 247 F N 0.305 120.017 119.950 -0.397 0.000 2.577 247 F HA 0.436 4.963 4.527 0.000 0.000 0.318 247 F C -0.064 175.316 175.800 -0.701 0.000 1.065 247 F CA -0.861 56.660 58.000 -0.799 0.000 0.929 247 F CB 2.171 40.334 39.000 -1.395 0.000 1.237 247 F HN -0.295 nan 8.300 nan 0.000 0.468 248 E N 0.874 120.751 120.200 -0.538 0.000 2.451 248 E HA 0.270 4.620 4.350 0.001 0.000 0.295 248 E C -1.384 175.168 176.600 -0.080 0.000 0.966 248 E CA -0.522 55.747 56.400 -0.217 0.000 0.808 248 E CB 1.706 31.314 29.700 -0.152 0.000 1.242 248 E HN 0.648 nan 8.360 nan 0.000 0.412 249 S N 2.707 118.385 115.700 -0.036 0.000 2.593 249 S HA 0.437 4.907 4.470 0.001 0.000 0.269 249 S C -0.337 174.281 174.600 0.030 0.000 1.334 249 S CA -0.517 57.591 58.200 -0.152 0.000 1.015 249 S CB 0.629 63.238 63.200 -0.985 0.000 0.912 249 S HN 0.414 nan 8.310 nan 0.000 0.541 250 F N 1.306 121.256 119.950 0.001 0.000 2.507 250 F HA 0.647 5.174 4.527 -0.000 0.000 0.328 250 F C -0.225 175.612 175.800 0.061 0.000 1.136 250 F CA -0.166 57.914 58.000 0.134 0.000 0.930 250 F CB 1.824 40.856 39.000 0.054 0.000 1.166 250 F HN 0.799 nan 8.300 nan 0.000 0.436 251 S N 4.789 120.216 115.700 -0.456 0.000 2.541 251 S HA 0.423 4.893 4.470 0.001 0.000 0.271 251 S C 0.232 174.438 174.600 -0.657 0.000 1.133 251 S CA -0.614 57.310 58.200 -0.459 0.000 0.876 251 S CB 0.775 63.981 63.200 0.009 0.000 1.105 251 S HN 0.606 nan 8.310 nan 0.000 0.470 252 F N 0.945 120.746 119.950 -0.249 0.000 2.604 252 F HA 0.137 4.664 4.527 0.001 0.000 0.298 252 F C 1.244 176.978 175.800 -0.110 0.000 1.131 252 F CA -0.014 57.869 58.000 -0.196 0.000 1.457 252 F CB 0.258 39.220 39.000 -0.064 0.000 1.095 252 F HN 0.423 nan 8.300 nan 0.000 0.574 253 D N 0.591 121.048 120.400 0.096 0.000 2.329 253 D HA 0.306 4.947 4.640 0.001 0.000 0.232 253 D C 0.918 177.300 176.300 0.136 0.000 1.088 253 D CA -0.024 54.065 54.000 0.149 0.000 0.835 253 D CB 1.729 42.687 40.800 0.262 0.000 1.078 253 D HN 0.080 nan 8.370 nan 0.000 0.495 254 A N 3.211 126.081 122.820 0.083 0.000 2.024 254 A HA -0.153 4.167 4.320 0.001 0.000 0.220 254 A C 2.003 179.641 177.584 0.090 0.000 1.164 254 A CA 1.650 53.743 52.037 0.094 0.000 0.643 254 A CB -0.467 18.567 19.000 0.058 0.000 0.806 254 A HN 0.654 nan 8.150 nan 0.000 0.451 255 T N -0.594 113.988 114.554 0.046 0.000 2.665 255 T HA -0.179 4.172 4.350 0.001 0.000 0.268 255 T C 1.082 175.659 174.700 -0.204 0.000 1.035 255 T CA 1.845 63.865 62.100 -0.133 0.000 1.151 255 T CB -0.414 68.306 68.868 -0.246 0.000 0.862 255 T HN 0.508 nan 8.240 nan 0.000 0.438 256 F N -0.311 119.704 119.950 0.109 0.000 2.664 256 F HA 0.308 4.836 4.527 0.001 0.000 0.303 256 F C 0.808 176.716 175.800 0.179 0.000 1.092 256 F CA -0.689 57.430 58.000 0.198 0.000 1.305 256 F CB -0.038 39.083 39.000 0.202 0.000 1.054 256 F HN 0.147 nan 8.300 nan 0.000 0.565 257 H N 0.323 119.460 119.070 0.112 0.000 2.487 257 H HA 0.573 5.130 4.556 0.001 0.000 0.333 257 H C 0.757 176.084 175.328 -0.001 0.000 1.114 257 H CA -0.453 55.586 56.048 -0.015 0.000 1.310 257 H CB 1.299 31.009 29.762 -0.086 0.000 1.462 257 H HN 0.135 nan 8.280 nan 0.000 0.516 258 A N 2.784 125.224 122.820 -0.633 0.000 2.887 258 A HA -0.189 4.132 4.320 0.001 0.000 0.257 258 A C 0.088 177.578 177.584 -0.157 0.000 1.372 258 A CA 0.847 52.593 52.037 -0.484 0.000 0.879 258 A CB -2.124 16.568 19.000 -0.513 0.000 1.082 258 A HN 0.512 nan 8.150 nan 0.000 0.703 259 K N 0.501 120.850 120.400 -0.086 0.000 2.218 259 K HA 0.548 4.869 4.320 0.001 0.000 0.276 259 K C 0.491 177.177 176.600 0.144 0.000 1.022 259 K CA -0.087 56.254 56.287 0.089 0.000 0.946 259 K CB 0.684 33.379 32.500 0.325 0.000 1.000 259 K HN 0.363 nan 8.250 nan 0.000 0.468 260 K N 1.328 121.876 120.400 0.247 0.000 2.280 260 K HA 0.413 4.733 4.320 0.001 0.000 0.234 260 K C -0.566 176.281 176.600 0.411 0.000 1.028 260 K CA -0.710 55.749 56.287 0.286 0.000 0.882 260 K CB 1.532 34.121 32.500 0.149 0.000 1.194 260 K HN 0.573 nan 8.250 nan 0.000 0.458 261 Q N 0.697 120.727 119.800 0.383 0.000 2.386 261 Q HA 0.489 4.829 4.340 0.001 0.000 0.274 261 Q C -1.864 174.245 176.000 0.181 0.000 1.011 261 Q CA -0.656 55.342 55.803 0.325 0.000 0.867 261 Q CB 1.988 31.045 28.738 0.531 0.000 1.409 261 Q HN 0.486 nan 8.270 nan 0.000 0.395 262 I N 4.497 125.100 120.570 0.056 0.000 2.499 262 I HA 0.552 4.723 4.170 0.001 0.000 0.288 262 I C -2.679 173.436 176.117 -0.005 0.000 1.048 262 I CA -2.225 59.092 61.300 0.030 0.000 1.062 262 I CB 2.090 40.076 38.000 -0.024 0.000 1.238 262 I HN 0.512 nan 8.210 nan 0.000 0.426 263 P HA 0.198 nan 4.420 nan 0.000 0.275 263 P C -1.407 175.881 177.300 -0.020 0.000 1.270 263 P CA -0.467 62.600 63.100 -0.056 0.000 0.791 263 P CB 0.497 32.226 31.700 0.048 0.000 1.089 264 C N 1.714 121.010 119.300 -0.008 0.000 2.442 264 C HA 0.540 5.000 4.460 0.001 0.000 0.335 264 C C -0.628 174.450 174.990 0.146 0.000 1.134 264 C CA -0.603 58.444 59.018 0.048 0.000 1.344 264 C CB -1.389 26.346 27.740 -0.009 0.000 1.956 264 C HN 0.381 nan 8.230 nan 0.000 0.438 265 I N 6.433 127.074 120.570 0.119 0.000 2.322 265 I HA 0.333 4.504 4.170 0.001 0.000 0.292 265 I C -0.141 176.075 176.117 0.166 0.000 1.060 265 I CA 0.007 61.387 61.300 0.134 0.000 1.309 265 I CB 1.100 39.138 38.000 0.063 0.000 1.415 265 I HN 0.347 nan 8.210 nan 0.000 0.492 266 V N 5.491 125.560 119.914 0.258 0.000 2.334 266 V HA 0.314 4.434 4.120 0.001 0.000 0.281 266 V C 0.055 176.337 176.094 0.312 0.000 1.016 266 V CA -0.309 62.163 62.300 0.286 0.000 0.832 266 V CB 1.314 33.372 31.823 0.391 0.000 0.999 266 V HN 0.764 nan 8.190 nan 0.000 0.439 267 S N 6.635 122.467 115.700 0.221 0.000 2.519 267 S HA 0.652 5.122 4.470 0.001 0.000 0.309 267 S C 0.084 174.804 174.600 0.200 0.000 1.100 267 S CA -0.772 57.549 58.200 0.202 0.000 1.059 267 S CB 1.015 64.295 63.200 0.133 0.000 1.008 267 S HN 0.638 nan 8.310 nan 0.000 0.478 268 M N 5.394 125.137 119.600 0.239 0.000 2.876 268 M HA 0.352 4.833 4.480 0.001 0.000 0.367 268 M C -0.806 175.624 176.300 0.216 0.000 1.242 268 M CA -0.155 55.276 55.300 0.219 0.000 0.889 268 M CB -0.868 31.885 32.600 0.255 0.000 1.353 268 M HN 0.381 nan 8.290 nan 0.000 0.511 269 L N 1.676 123.019 121.223 0.200 0.000 2.439 269 L HA 0.237 4.578 4.340 0.001 0.000 0.269 269 L C 1.500 178.469 176.870 0.165 0.000 1.179 269 L CA 0.071 55.054 54.840 0.239 0.000 0.828 269 L CB 0.950 43.168 42.059 0.265 0.000 1.106 269 L HN 0.457 nan 8.230 nan 0.000 0.467 270 T N -2.303 112.343 114.554 0.153 0.000 3.044 270 T HA 0.286 4.636 4.350 0.001 0.000 0.260 270 T C 0.342 174.938 174.700 -0.173 0.000 1.019 270 T CA -0.222 61.882 62.100 0.007 0.000 0.921 270 T CB 0.223 69.109 68.868 0.031 0.000 1.053 270 T HN 0.497 nan 8.240 nan 0.000 0.533 271 K N 0.718 120.915 120.400 -0.337 0.000 2.536 271 K HA 0.413 4.733 4.320 0.001 0.000 0.269 271 K C -1.167 175.245 176.600 -0.312 0.000 0.965 271 K CA -0.820 55.152 56.287 -0.524 0.000 0.860 271 K CB 2.354 34.188 32.500 -1.108 0.000 1.423 271 K HN 0.122 nan 8.250 nan 0.000 0.438 272 E N 1.179 121.253 120.200 -0.210 0.000 2.413 272 E HA 0.042 4.392 4.350 0.001 0.000 0.263 272 E C -0.910 175.605 176.600 -0.141 0.000 1.015 272 E CA -0.143 56.154 56.400 -0.172 0.000 0.916 272 E CB 0.480 30.139 29.700 -0.070 0.000 0.947 272 E HN 0.107 nan 8.360 nan 0.000 0.440 273 L N 4.859 125.927 121.223 -0.259 0.000 2.316 273 L HA 0.323 4.664 4.340 0.001 0.000 0.280 273 L C -1.855 174.690 176.870 -0.542 0.000 1.006 273 L CA -0.533 54.192 54.840 -0.191 0.000 0.836 273 L CB 0.271 42.284 42.059 -0.077 0.000 1.221 273 L HN 0.378 nan 8.230 nan 0.000 0.418 274 Y N 4.716 124.952 120.300 -0.107 0.000 2.377 274 Y HA 0.368 4.918 4.550 0.001 0.000 0.339 274 Y C 0.440 176.283 175.900 -0.095 0.000 1.011 274 Y CA -0.376 57.688 58.100 -0.061 0.000 1.093 274 Y CB 1.360 39.842 38.460 0.037 0.000 1.201 274 Y HN 0.523 nan 8.280 nan 0.000 0.455 275 F N 0.101 120.238 119.950 0.313 0.000 2.416 275 F HA 0.033 4.560 4.527 0.000 0.000 0.296 275 F C 0.191 176.202 175.800 0.351 0.000 1.099 275 F CA 0.181 58.348 58.000 0.279 0.000 1.427 275 F CB -0.102 39.054 39.000 0.259 0.000 1.079 275 F HN 0.379 nan 8.300 nan 0.000 0.536 276 Y N -1.173 119.304 120.300 0.295 0.000 2.432 276 Y HA 0.329 4.880 4.550 0.001 0.000 0.322 276 Y C 0.768 176.782 175.900 0.191 0.000 1.246 276 Y CA -1.632 56.590 58.100 0.204 0.000 1.268 276 Y CB 0.178 38.731 38.460 0.155 0.000 1.276 276 Y HN -0.146 nan 8.280 nan 0.000 0.499 277 H N 0.000 119.176 119.070 0.176 0.000 2.539 277 H HA 0.000 4.557 4.556 0.001 0.000 0.296 277 H CA 0.000 56.100 56.048 0.086 0.000 1.023 277 H CB 0.000 29.782 29.762 0.034 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496