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 1rii_1_B DATA FIRST_RESID 3 DATA SEQUENCE NTGSLVLLRH GESDWNALNL FTGWVDVGLT DKGQAEAVRS GELIAEHDLL DATA SEQUENCE PDVLYTSLLR RAITTAHLAL DSADRLWIPV RRSWRLNERH YGALQGLDKA DATA SEQUENCE ETKARYGEEQ FMAWRRSYDT PPPPIERGSQ FSQDADPRYA DIGGGPLTEC DATA SEQUENCE LADVVARFLP YFTDVIVGDL RVGKTVLIVA HGNSLRALVK HLDQMSDDEI DATA SEQUENCE VGLNIPTGIP LRYDLDSAMR PLVRGGTYLD PEAAAAG 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.519 175.510 0.016 0.000 1.280 3 N CA 0.000 53.059 53.050 0.015 0.000 0.885 3 N CB 0.000 38.498 38.487 0.019 0.000 1.341 4 T N 1.783 116.348 114.554 0.018 0.000 2.916 4 T HA 0.395 4.745 4.350 -0.000 0.000 0.303 4 T C 1.051 175.769 174.700 0.029 0.000 1.025 4 T CA 0.527 62.639 62.100 0.020 0.000 1.142 4 T CB 0.490 69.373 68.868 0.025 0.000 0.947 4 T HN 0.645 nan 8.240 nan 0.000 0.544 5 G N 2.134 110.952 108.800 0.030 0.000 2.594 5 G HA2 0.343 4.303 3.960 -0.000 0.000 0.243 5 G HA3 0.343 4.303 3.960 -0.000 0.000 0.243 5 G C -0.018 174.915 174.900 0.054 0.000 1.229 5 G CA -0.685 44.438 45.100 0.039 0.000 0.843 5 G HN 0.683 nan 8.290 nan 0.000 0.578 6 S N -0.682 115.051 115.700 0.055 0.000 2.565 6 S HA 0.265 4.735 4.470 -0.000 0.000 0.276 6 S C -0.181 174.471 174.600 0.088 0.000 1.326 6 S CA -0.298 57.942 58.200 0.067 0.000 1.045 6 S CB 1.294 64.525 63.200 0.051 0.000 0.918 6 S HN 0.539 nan 8.310 nan 0.000 0.505 7 L N 4.624 125.918 121.223 0.119 0.000 2.305 7 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 7 L C -1.153 175.797 176.870 0.133 0.000 1.013 7 L CA -0.320 54.605 54.840 0.142 0.000 0.819 7 L CB 1.190 43.353 42.059 0.174 0.000 1.227 7 L HN 0.411 nan 8.230 nan 0.000 0.417 8 V N 6.609 126.586 119.914 0.104 0.000 2.384 8 V HA 0.455 4.575 4.120 -0.000 0.000 0.287 8 V C -0.010 176.128 176.094 0.073 0.000 1.020 8 V CA -0.551 61.791 62.300 0.071 0.000 0.850 8 V CB 1.378 33.227 31.823 0.043 0.000 0.987 8 V HN 0.617 nan 8.190 nan 0.000 0.436 9 L N 5.698 126.956 121.223 0.057 0.000 2.309 9 L HA 0.700 5.040 4.340 -0.000 0.000 0.282 9 L C -0.739 176.145 176.870 0.024 0.000 1.036 9 L CA -0.698 54.166 54.840 0.039 0.000 0.806 9 L CB 1.695 43.769 42.059 0.025 0.000 1.220 9 L HN 0.450 nan 8.230 nan 0.000 0.429 10 L N 3.761 124.996 121.223 0.019 0.000 2.439 10 L HA 0.455 4.795 4.340 -0.000 0.000 0.270 10 L C -0.561 176.298 176.870 -0.018 0.000 0.972 10 L CA -0.303 54.546 54.840 0.016 0.000 0.836 10 L CB 1.739 43.810 42.059 0.021 0.000 1.255 10 L HN 0.593 nan 8.230 nan 0.000 0.404 11 R N 3.043 123.524 120.500 -0.031 0.000 2.221 11 R HA 0.372 4.712 4.340 -0.000 0.000 0.327 11 R C -0.592 175.629 176.300 -0.132 0.000 1.033 11 R CA -0.528 55.500 56.100 -0.121 0.000 0.887 11 R CB 0.447 30.677 30.300 -0.115 0.000 1.057 11 R HN 0.890 nan 8.270 nan 0.000 0.455 12 H N 1.816 120.837 119.070 -0.081 0.000 2.913 12 H HA 0.259 4.815 4.556 -0.000 0.000 0.365 12 H C 0.528 175.855 175.328 -0.002 0.000 1.155 12 H CA 0.092 56.111 56.048 -0.049 0.000 1.417 12 H CB 0.434 30.150 29.762 -0.077 0.000 1.386 12 H HN 0.720 nan 8.280 nan 0.000 0.614 13 G N 0.251 109.171 108.800 0.201 0.000 2.494 13 G HA2 0.101 4.061 3.960 -0.000 0.000 0.270 13 G HA3 0.101 4.061 3.960 -0.000 0.000 0.270 13 G C -0.593 174.458 174.900 0.252 0.000 1.423 13 G CA -0.703 44.488 45.100 0.151 0.000 1.055 13 G HN 0.907 nan 8.290 nan 0.000 0.536 14 E N -0.253 120.037 120.200 0.149 0.000 2.480 14 E HA 0.194 4.544 4.350 -0.000 0.000 0.258 14 E C 0.628 177.309 176.600 0.135 0.000 0.984 14 E CA -0.060 56.423 56.400 0.137 0.000 0.930 14 E CB 0.237 29.989 29.700 0.087 0.000 0.936 14 E HN 0.446 nan 8.360 nan 0.000 0.466 15 S N 3.342 119.132 115.700 0.151 0.000 2.745 15 S HA 0.178 4.647 4.470 -0.000 0.000 0.292 15 S C 0.593 175.267 174.600 0.122 0.000 1.133 15 S CA -0.704 57.556 58.200 0.099 0.000 0.998 15 S CB 1.364 64.612 63.200 0.079 0.000 1.087 15 S HN 0.529 nan 8.310 nan 0.000 0.551 16 D N 0.017 120.487 120.400 0.117 0.000 2.144 16 D HA -0.039 4.601 4.640 -0.000 0.000 0.199 16 D C 1.074 177.577 176.300 0.338 0.000 0.984 16 D CA 1.195 55.310 54.000 0.191 0.000 0.834 16 D CB -0.207 40.705 40.800 0.186 0.000 0.955 16 D HN 0.672 nan 8.370 nan 0.000 0.465 17 W N 1.317 122.617 121.300 0.000 0.000 2.658 17 W HA 0.113 4.773 4.660 0.001 0.000 0.263 17 W C 1.903 178.409 176.519 -0.022 0.000 1.274 17 W CA -0.044 57.287 57.345 -0.023 0.000 1.343 17 W CB -1.070 28.366 29.460 -0.040 0.000 1.106 17 W HN 0.072 nan 8.180 nan 0.000 0.615 18 N N 0.275 119.112 118.700 0.227 0.000 2.069 18 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 18 N C 1.928 177.481 175.510 0.072 0.000 1.031 18 N CA 1.823 54.950 53.050 0.128 0.000 0.852 18 N CB -0.506 38.062 38.487 0.135 0.000 1.018 18 N HN 0.004 nan 8.380 nan 0.000 0.423 19 A N 1.014 123.885 122.820 0.085 0.000 1.972 19 A HA -0.062 4.257 4.320 -0.000 0.000 0.219 19 A C 1.957 179.545 177.584 0.007 0.000 1.169 19 A CA 1.062 53.128 52.037 0.047 0.000 0.635 19 A CB -0.516 18.520 19.000 0.060 0.000 0.810 19 A HN 0.215 nan 8.150 nan 0.000 0.446 20 L N -1.457 119.757 121.223 -0.014 0.000 2.558 20 L HA 0.046 4.386 4.340 -0.000 0.000 0.225 20 L C 0.773 177.551 176.870 -0.153 0.000 1.128 20 L CA 0.394 55.170 54.840 -0.105 0.000 0.868 20 L CB -0.436 41.499 42.059 -0.207 0.000 1.006 20 L HN 0.515 nan 8.230 nan 0.000 0.454 21 N N 0.995 119.628 118.700 -0.112 0.000 2.758 21 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 21 N C -0.811 174.547 175.510 -0.253 0.000 1.076 21 N CA 0.556 53.518 53.050 -0.147 0.000 0.696 21 N CB -1.298 37.108 38.487 -0.134 0.000 0.979 21 N HN 0.261 nan 8.380 nan 0.000 0.550 22 L N 0.043 121.108 121.223 -0.264 0.000 2.331 22 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 22 L C 0.485 177.233 176.870 -0.203 0.000 1.022 22 L CA -1.119 53.504 54.840 -0.362 0.000 0.812 22 L CB 0.615 42.253 42.059 -0.701 0.000 1.257 22 L HN -0.094 nan 8.230 nan 0.000 0.435 23 F N 0.977 120.812 119.950 -0.192 0.000 2.571 23 F HA 0.033 4.559 4.527 -0.001 0.000 0.384 23 F C 1.401 177.211 175.800 0.017 0.000 1.058 23 F CA 0.359 58.188 58.000 -0.285 0.000 1.200 23 F CB 0.352 38.957 39.000 -0.658 0.000 1.077 23 F HN 0.523 nan 8.300 nan 0.000 0.558 24 T N 1.243 116.001 114.554 0.340 0.000 3.111 24 T HA 0.369 4.719 4.350 -0.000 0.000 0.236 24 T C 1.461 176.286 174.700 0.210 0.000 0.984 24 T CA 0.532 62.834 62.100 0.337 0.000 1.195 24 T CB -0.489 68.529 68.868 0.249 0.000 0.929 24 T HN 0.939 nan 8.240 nan 0.000 0.431 25 G N 1.049 110.023 108.800 0.288 0.000 2.556 25 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.283 25 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.283 25 G C 0.275 175.295 174.900 0.198 0.000 1.177 25 G CA 0.387 45.608 45.100 0.201 0.000 0.978 25 G HN 0.415 nan 8.290 nan 0.000 0.554 26 W N 1.087 122.245 121.300 -0.236 0.000 3.180 26 W HA 0.454 5.114 4.660 0.000 0.000 0.254 26 W C 1.351 177.797 176.519 -0.121 0.000 1.318 26 W CA -0.052 57.196 57.345 -0.162 0.000 1.608 26 W CB -0.920 28.439 29.460 -0.169 0.000 1.124 26 W HN 0.372 nan 8.180 nan 0.000 0.694 27 V N 2.058 121.988 119.914 0.025 0.000 2.599 27 V HA -0.144 3.976 4.120 -0.000 0.000 0.300 27 V C 0.586 176.550 176.094 -0.217 0.000 1.034 27 V CA 0.297 62.523 62.300 -0.124 0.000 1.115 27 V CB 0.503 32.086 31.823 -0.401 0.000 0.934 27 V HN -0.153 nan 8.190 nan 0.000 0.485 28 D N 4.431 124.731 120.400 -0.166 0.000 2.896 28 D HA 0.233 4.873 4.640 -0.000 0.000 0.240 28 D C 0.013 176.182 176.300 -0.219 0.000 1.193 28 D CA 0.007 53.919 54.000 -0.146 0.000 0.983 28 D CB 0.099 40.858 40.800 -0.068 0.000 1.074 28 D HN 0.309 nan 8.370 nan 0.000 0.496 29 V N 0.343 120.050 119.914 -0.345 0.000 2.953 29 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 29 V C 1.547 177.520 176.094 -0.201 0.000 1.073 29 V CA -0.588 61.496 62.300 -0.359 0.000 1.064 29 V CB 1.528 32.964 31.823 -0.645 0.000 1.047 29 V HN 0.353 nan 8.190 nan 0.000 0.478 30 G N 1.190 109.910 108.800 -0.133 0.000 2.557 30 G HA2 0.562 4.521 3.960 -0.000 0.000 0.292 30 G HA3 0.562 4.521 3.960 -0.000 0.000 0.292 30 G C -0.650 174.216 174.900 -0.058 0.000 1.237 30 G CA -0.900 44.149 45.100 -0.084 0.000 0.978 30 G HN 0.575 nan 8.290 nan 0.000 0.498 31 L N 0.660 121.859 121.223 -0.039 0.000 2.350 31 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 31 L C 1.483 178.366 176.870 0.021 0.000 1.099 31 L CA -0.738 54.098 54.840 -0.007 0.000 0.808 31 L CB 1.353 43.410 42.059 -0.003 0.000 1.149 31 L HN 0.756 nan 8.230 nan 0.000 0.442 32 T N -2.403 112.176 114.554 0.041 0.000 2.726 32 T HA 0.040 4.390 4.350 -0.000 0.000 0.294 32 T C 0.823 175.545 174.700 0.037 0.000 1.013 32 T CA -0.699 61.427 62.100 0.043 0.000 0.996 32 T CB 0.817 69.716 68.868 0.052 0.000 1.016 32 T HN 0.516 nan 8.240 nan 0.000 0.529 33 D N -0.090 120.330 120.400 0.034 0.000 2.133 33 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 33 D C 1.931 178.251 176.300 0.033 0.000 0.997 33 D CA 1.195 55.213 54.000 0.030 0.000 0.840 33 D CB -0.183 40.633 40.800 0.027 0.000 0.947 33 D HN 0.598 nan 8.370 nan 0.000 0.452 34 K N 0.969 121.390 120.400 0.035 0.000 2.057 34 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 34 K C 2.095 178.721 176.600 0.043 0.000 1.049 34 K CA 1.472 57.781 56.287 0.036 0.000 0.931 34 K CB -0.574 31.947 32.500 0.035 0.000 0.714 34 K HN 0.173 nan 8.250 nan 0.000 0.440 35 G N 0.996 109.827 108.800 0.051 0.000 2.422 35 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 35 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 35 G C 1.451 176.383 174.900 0.054 0.000 1.146 35 G CA 0.607 45.745 45.100 0.063 0.000 0.769 35 G HN 0.474 nan 8.290 nan 0.000 0.547 36 Q N 0.232 120.058 119.800 0.043 0.000 2.079 36 Q HA 0.095 4.435 4.340 -0.000 0.000 0.200 36 Q C 2.986 179.010 176.000 0.039 0.000 0.974 36 Q CA 1.142 56.970 55.803 0.040 0.000 0.840 36 Q CB -0.255 28.504 28.738 0.036 0.000 0.898 36 Q HN 0.459 nan 8.270 nan 0.000 0.430 37 A N 1.621 124.463 122.820 0.036 0.000 1.933 37 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 37 A C 1.862 179.465 177.584 0.032 0.000 1.175 37 A CA 1.480 53.536 52.037 0.031 0.000 0.628 37 A CB -0.387 18.630 19.000 0.028 0.000 0.814 37 A HN 0.360 nan 8.150 nan 0.000 0.444 38 E N 0.029 120.251 120.200 0.037 0.000 2.077 38 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 38 E C 2.293 178.916 176.600 0.039 0.000 0.989 38 E CA 0.998 57.420 56.400 0.038 0.000 0.800 38 E CB -0.349 29.377 29.700 0.043 0.000 0.746 38 E HN 0.620 nan 8.360 nan 0.000 0.452 39 A N 1.323 124.169 122.820 0.043 0.000 1.902 39 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 39 A C 2.567 180.168 177.584 0.029 0.000 1.181 39 A CA 1.149 53.210 52.037 0.040 0.000 0.623 39 A CB -0.740 18.287 19.000 0.045 0.000 0.818 39 A HN 0.118 nan 8.150 nan 0.000 0.443 40 V N 0.225 120.155 119.914 0.027 0.000 2.332 40 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 40 V C 2.709 178.815 176.094 0.021 0.000 1.055 40 V CA 2.457 64.768 62.300 0.019 0.000 1.038 40 V CB -0.788 31.047 31.823 0.021 0.000 0.651 40 V HN 0.670 nan 8.190 nan 0.000 0.450 41 R N 0.458 120.975 120.500 0.027 0.000 2.148 41 R HA -0.058 4.281 4.340 -0.000 0.000 0.223 41 R C 2.336 178.659 176.300 0.038 0.000 1.088 41 R CA 1.698 57.816 56.100 0.031 0.000 0.985 41 R CB -0.865 29.454 30.300 0.031 0.000 0.880 41 R HN 0.460 nan 8.270 nan 0.000 0.451 42 S N -0.416 115.305 115.700 0.036 0.000 2.370 42 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 42 S C 1.843 176.465 174.600 0.037 0.000 1.033 42 S CA 1.441 59.664 58.200 0.039 0.000 1.011 42 S CB -0.709 62.511 63.200 0.034 0.000 0.852 42 S HN 0.683 nan 8.310 nan 0.000 0.457 43 G N 1.098 109.912 108.800 0.023 0.000 2.418 43 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.217 43 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.217 43 G C 1.245 176.160 174.900 0.024 0.000 1.158 43 G CA 0.672 45.780 45.100 0.012 0.000 0.771 43 G HN 0.538 nan 8.290 nan 0.000 0.545 44 E N 0.141 120.358 120.200 0.029 0.000 2.051 44 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 44 E C 2.562 179.198 176.600 0.059 0.000 0.991 44 E CA 0.642 57.062 56.400 0.033 0.000 0.799 44 E CB -0.246 29.471 29.700 0.027 0.000 0.748 44 E HN 0.366 nan 8.360 nan 0.000 0.449 45 L N 0.756 122.035 121.223 0.093 0.000 2.042 45 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 45 L C 2.500 179.521 176.870 0.251 0.000 1.076 45 L CA 1.098 56.054 54.840 0.193 0.000 0.749 45 L CB -0.381 41.772 42.059 0.156 0.000 0.893 45 L HN 0.179 nan 8.230 nan 0.000 0.432 46 I N -0.454 120.193 120.570 0.128 0.000 2.179 46 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 46 I C 2.756 178.932 176.117 0.098 0.000 1.088 46 I CA 1.284 62.646 61.300 0.103 0.000 1.357 46 I CB -0.420 37.608 38.000 0.046 0.000 1.051 46 I HN 0.222 nan 8.210 nan 0.000 0.409 47 A N 0.172 123.029 122.820 0.061 0.000 1.898 47 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 47 A C 2.176 179.769 177.584 0.015 0.000 1.181 47 A CA 1.566 53.624 52.037 0.035 0.000 0.620 47 A CB -0.600 18.412 19.000 0.020 0.000 0.819 47 A HN 0.416 nan 8.150 nan 0.000 0.442 48 E N -1.239 118.957 120.200 -0.007 0.000 2.265 48 E HA -0.191 4.158 4.350 -0.000 0.000 0.196 48 E C 0.689 177.125 176.600 -0.274 0.000 0.996 48 E CA 1.155 57.472 56.400 -0.138 0.000 0.832 48 E CB -0.127 29.461 29.700 -0.187 0.000 0.756 48 E HN 0.852 nan 8.360 nan 0.000 0.491 49 H N -0.885 118.191 119.070 0.011 0.000 2.528 49 H HA 0.084 4.640 4.556 -0.001 0.000 0.282 49 H C -0.420 174.914 175.328 0.010 0.000 1.097 49 H CA 0.142 56.196 56.048 0.010 0.000 1.121 49 H CB 0.595 30.363 29.762 0.009 0.000 1.590 49 H HN -0.003 nan 8.280 nan 0.000 0.553 50 D N 0.605 121.050 120.400 0.075 0.000 2.746 50 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 50 D C -0.736 175.600 176.300 0.060 0.000 1.129 50 D CA 0.371 54.403 54.000 0.053 0.000 0.691 50 D CB -1.295 39.529 40.800 0.040 0.000 1.077 50 D HN 0.466 nan 8.370 nan 0.000 0.432 51 L N 0.808 122.071 121.223 0.066 0.000 3.030 51 L HA 0.334 4.673 4.340 -0.000 0.000 0.252 51 L C 0.350 177.238 176.870 0.029 0.000 1.316 51 L CA -0.635 54.235 54.840 0.050 0.000 0.975 51 L CB 0.319 42.410 42.059 0.055 0.000 1.357 51 L HN 0.098 nan 8.230 nan 0.000 0.534 52 L N 2.369 123.606 121.223 0.023 0.000 2.500 52 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 52 L C -1.926 174.928 176.870 -0.027 0.000 1.149 52 L CA -1.618 53.221 54.840 -0.001 0.000 0.897 52 L CB -0.055 42.014 42.059 0.016 0.000 1.178 52 L HN 0.056 nan 8.230 nan 0.000 0.473 53 P HA 0.061 nan 4.420 nan 0.000 0.272 53 P C -0.299 176.916 177.300 -0.141 0.000 1.223 53 P CA -0.233 62.822 63.100 -0.076 0.000 0.784 53 P CB 0.850 32.498 31.700 -0.086 0.000 0.923 54 D N -0.277 120.061 120.400 -0.103 0.000 2.388 54 D HA 0.110 4.750 4.640 -0.000 0.000 0.208 54 D C 0.174 176.381 176.300 -0.155 0.000 1.035 54 D CA 0.700 54.628 54.000 -0.120 0.000 0.875 54 D CB 0.757 41.540 40.800 -0.029 0.000 0.984 54 D HN 0.109 nan 8.370 nan 0.000 0.508 55 V N 0.791 120.623 119.914 -0.138 0.000 3.147 55 V HA 0.459 4.578 4.120 -0.000 0.000 0.299 55 V C -2.153 173.814 176.094 -0.211 0.000 1.302 55 V CA -0.961 61.221 62.300 -0.196 0.000 1.015 55 V CB 2.761 34.482 31.823 -0.169 0.000 1.086 55 V HN -0.075 nan 8.190 nan 0.000 0.437 56 L N 5.822 126.851 121.223 -0.323 0.000 2.362 56 L HA 0.762 5.102 4.340 -0.000 0.000 0.275 56 L C -1.817 174.814 176.870 -0.398 0.000 0.998 56 L CA -0.060 54.639 54.840 -0.235 0.000 0.820 56 L CB 1.807 43.772 42.059 -0.157 0.000 1.270 56 L HN 0.675 nan 8.230 nan 0.000 0.415 57 Y N 2.711 123.047 120.300 0.060 0.000 2.364 57 Y HA 0.722 5.273 4.550 0.000 0.000 0.340 57 Y C 0.490 176.428 175.900 0.063 0.000 0.975 57 Y CA -0.338 57.821 58.100 0.099 0.000 1.089 57 Y CB 2.200 40.773 38.460 0.189 0.000 1.192 57 Y HN 0.743 nan 8.280 nan 0.000 0.454 58 T N -1.679 112.972 114.554 0.161 0.000 2.864 58 T HA 0.670 5.020 4.350 -0.000 0.000 0.289 58 T C 0.096 174.832 174.700 0.061 0.000 1.082 58 T CA -0.807 61.347 62.100 0.090 0.000 1.009 58 T CB 1.279 70.172 68.868 0.042 0.000 1.234 58 T HN 0.601 nan 8.240 nan 0.000 0.526 59 S N 0.279 116.020 115.700 0.069 0.000 2.625 59 S HA 0.375 4.845 4.470 -0.000 0.000 0.262 59 S C 1.007 175.619 174.600 0.021 0.000 1.223 59 S CA -0.955 57.279 58.200 0.057 0.000 0.993 59 S CB -0.330 62.991 63.200 0.201 0.000 1.051 59 S HN 0.684 nan 8.310 nan 0.000 0.562 60 L N -0.206 121.009 121.223 -0.014 0.000 2.628 60 L HA 0.336 4.676 4.340 -0.000 0.000 0.229 60 L C -0.392 176.451 176.870 -0.044 0.000 1.137 60 L CA 0.021 54.834 54.840 -0.045 0.000 0.909 60 L CB -0.596 41.408 42.059 -0.092 0.000 1.137 60 L HN 0.420 nan 8.230 nan 0.000 0.470 61 L N 0.606 121.832 121.223 0.005 0.000 2.275 61 L HA 0.255 4.595 4.340 -0.000 0.000 0.288 61 L C 1.573 178.443 176.870 -0.001 0.000 1.046 61 L CA -0.412 54.429 54.840 0.002 0.000 0.805 61 L CB 1.472 43.546 42.059 0.025 0.000 1.193 61 L HN 0.228 nan 8.230 nan 0.000 0.426 62 R N 3.300 123.771 120.500 -0.048 0.000 2.127 62 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 62 R C 1.881 178.131 176.300 -0.084 0.000 1.134 62 R CA 1.574 57.637 56.100 -0.062 0.000 0.975 62 R CB -0.432 29.825 30.300 -0.072 0.000 0.865 62 R HN 0.663 nan 8.270 nan 0.000 0.447 63 R N 0.857 121.277 120.500 -0.133 0.000 2.152 63 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 63 R C 2.005 178.160 176.300 -0.242 0.000 1.117 63 R CA 1.346 57.297 56.100 -0.249 0.000 0.981 63 R CB -0.338 29.685 30.300 -0.461 0.000 0.870 63 R HN 0.302 nan 8.270 nan 0.000 0.451 64 A N 1.728 124.461 122.820 -0.146 0.000 1.903 64 A HA 0.092 4.412 4.320 -0.000 0.000 0.213 64 A C 2.218 179.787 177.584 -0.026 0.000 1.185 64 A CA 0.616 52.600 52.037 -0.088 0.000 0.628 64 A CB -0.239 18.687 19.000 -0.122 0.000 0.830 64 A HN 0.244 nan 8.150 nan 0.000 0.446 65 I N -0.207 120.353 120.570 -0.015 0.000 2.226 65 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 65 I C 2.484 178.612 176.117 0.019 0.000 1.100 65 I CA 1.742 63.042 61.300 0.000 0.000 1.374 65 I CB -0.526 37.465 38.000 -0.014 0.000 1.057 65 I HN 0.223 nan 8.210 nan 0.000 0.413 66 T N -0.261 114.292 114.554 -0.001 0.000 2.821 66 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 66 T C 1.923 176.664 174.700 0.068 0.000 1.046 66 T CA 1.806 63.922 62.100 0.027 0.000 1.139 66 T CB -0.297 68.563 68.868 -0.014 0.000 0.871 66 T HN 0.341 nan 8.240 nan 0.000 0.454 67 T N 2.056 116.630 114.554 0.034 0.000 2.684 67 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 67 T C 2.373 177.100 174.700 0.045 0.000 1.036 67 T CA 1.289 63.417 62.100 0.045 0.000 1.148 67 T CB -0.542 68.358 68.868 0.053 0.000 0.863 67 T HN 0.442 nan 8.240 nan 0.000 0.436 68 A N 0.879 123.723 122.820 0.041 0.000 1.877 68 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 68 A C 1.986 179.587 177.584 0.029 0.000 1.186 68 A CA 2.334 54.387 52.037 0.026 0.000 0.620 68 A CB -1.025 17.987 19.000 0.020 0.000 0.822 68 A HN 0.697 nan 8.150 nan 0.000 0.443 69 H N -0.100 118.957 119.070 -0.022 0.000 2.319 69 H HA -0.072 4.484 4.556 -0.001 0.000 0.299 69 H C 1.745 177.066 175.328 -0.011 0.000 1.092 69 H CA 2.160 58.197 56.048 -0.019 0.000 1.302 69 H CB -0.255 29.498 29.762 -0.015 0.000 1.373 69 H HN 0.367 nan 8.280 nan 0.000 0.497 70 L N -0.432 120.808 121.223 0.027 0.000 2.056 70 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 70 L C 2.881 179.715 176.870 -0.059 0.000 1.078 70 L CA 0.858 55.687 54.840 -0.018 0.000 0.749 70 L CB -0.639 41.457 42.059 0.061 0.000 0.901 70 L HN 0.450 nan 8.230 nan 0.000 0.433 71 A N 0.225 123.024 122.820 -0.034 0.000 1.877 71 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 71 A C 2.246 179.791 177.584 -0.065 0.000 1.186 71 A CA 1.407 53.425 52.037 -0.032 0.000 0.620 71 A CB -0.707 18.286 19.000 -0.012 0.000 0.822 71 A HN 0.343 nan 8.150 nan 0.000 0.443 72 L N -0.688 120.472 121.223 -0.104 0.000 2.093 72 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 72 L C 2.380 179.164 176.870 -0.142 0.000 1.085 72 L CA 1.551 56.311 54.840 -0.133 0.000 0.755 72 L CB -0.573 41.389 42.059 -0.162 0.000 0.904 72 L HN 0.398 nan 8.230 nan 0.000 0.435 73 D N -0.478 119.801 120.400 -0.201 0.000 2.097 73 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 73 D C 2.359 178.614 176.300 -0.075 0.000 0.989 73 D CA 1.594 55.493 54.000 -0.168 0.000 0.827 73 D CB 0.130 40.786 40.800 -0.240 0.000 0.966 73 D HN 0.072 nan 8.370 nan 0.000 0.456 74 S N -1.104 114.561 115.700 -0.059 0.000 2.402 74 S HA -0.028 4.442 4.470 -0.000 0.000 0.229 74 S C 1.825 176.416 174.600 -0.014 0.000 1.021 74 S CA 1.272 59.457 58.200 -0.024 0.000 0.974 74 S CB -0.249 62.945 63.200 -0.011 0.000 0.800 74 S HN 0.327 nan 8.310 nan 0.000 0.484 75 A N 0.174 122.979 122.820 -0.026 0.000 2.218 75 A HA 0.247 4.566 4.320 -0.000 0.000 0.209 75 A C 0.793 178.376 177.584 -0.003 0.000 1.168 75 A CA 0.894 52.922 52.037 -0.014 0.000 0.804 75 A CB -0.360 18.625 19.000 -0.026 0.000 0.834 75 A HN 0.544 nan 8.150 nan 0.000 0.482 76 D N -1.192 119.207 120.400 -0.002 0.000 2.746 76 D HA -0.134 4.505 4.640 -0.000 0.000 0.236 76 D C 0.256 176.601 176.300 0.075 0.000 1.129 76 D CA 0.701 54.729 54.000 0.047 0.000 0.691 76 D CB -0.836 40.007 40.800 0.073 0.000 1.077 76 D HN 0.453 nan 8.370 nan 0.000 0.432 77 R N 0.166 120.629 120.500 -0.062 0.000 2.668 77 R HA 0.137 4.477 4.340 -0.000 0.000 0.435 77 R C 1.232 177.288 176.300 -0.407 0.000 1.059 77 R CA -0.633 55.284 56.100 -0.305 0.000 1.073 77 R CB 0.125 30.233 30.300 -0.319 0.000 1.401 77 R HN 0.122 nan 8.270 nan 0.000 0.590 78 L N 1.139 122.268 121.223 -0.157 0.000 2.265 78 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 78 L C 1.941 178.776 176.870 -0.059 0.000 1.117 78 L CA 1.452 56.227 54.840 -0.109 0.000 0.782 78 L CB -0.503 41.538 42.059 -0.030 0.000 0.914 78 L HN 0.455 nan 8.230 nan 0.000 0.441 79 W N 0.493 121.781 121.300 -0.019 0.000 2.937 79 W HA 0.135 4.795 4.660 -0.001 0.000 0.245 79 W C 0.906 177.415 176.519 -0.015 0.000 1.306 79 W CA -0.580 56.758 57.345 -0.012 0.000 1.470 79 W CB -1.298 28.156 29.460 -0.010 0.000 1.132 79 W HN 0.097 nan 8.180 nan 0.000 0.675 80 I N 1.016 121.245 120.570 -0.568 0.000 3.004 80 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 80 I C -2.061 173.939 176.117 -0.195 0.000 1.144 80 I CA -2.220 58.765 61.300 -0.525 0.000 1.353 80 I CB -0.368 37.214 38.000 -0.696 0.000 1.417 80 I HN -0.396 nan 8.210 nan 0.000 0.602 81 P HA 0.160 nan 4.420 nan 0.000 0.269 81 P C -0.805 176.389 177.300 -0.176 0.000 1.209 81 P CA -0.145 62.893 63.100 -0.103 0.000 0.776 81 P CB 0.991 32.640 31.700 -0.085 0.000 0.876 82 V N 3.898 123.724 119.914 -0.146 0.000 2.789 82 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 82 V C -1.152 174.855 176.094 -0.146 0.000 1.073 82 V CA -0.723 61.468 62.300 -0.181 0.000 0.921 82 V CB 1.944 33.704 31.823 -0.105 0.000 1.009 82 V HN 0.383 nan 8.190 nan 0.000 0.426 83 R N 5.016 125.402 120.500 -0.190 0.000 2.744 83 R HA 0.671 5.011 4.340 -0.000 0.000 0.279 83 R C -1.148 175.212 176.300 0.099 0.000 0.977 83 R CA -0.722 55.381 56.100 0.006 0.000 0.906 83 R CB 2.525 32.919 30.300 0.156 0.000 1.197 83 R HN 0.794 nan 8.270 nan 0.000 0.463 84 R N 0.109 120.667 120.500 0.097 0.000 2.750 84 R HA 0.606 4.946 4.340 -0.000 0.000 0.281 84 R C -0.687 175.588 176.300 -0.041 0.000 0.972 84 R CA -0.840 55.282 56.100 0.036 0.000 0.912 84 R CB 2.464 32.769 30.300 0.008 0.000 1.187 84 R HN 0.575 nan 8.270 nan 0.000 0.464 85 S N 1.353 116.950 115.700 -0.171 0.000 2.533 85 S HA 0.202 4.672 4.470 -0.000 0.000 0.271 85 S C 0.366 174.847 174.600 -0.199 0.000 1.143 85 S CA -0.952 57.065 58.200 -0.304 0.000 0.891 85 S CB 0.790 63.409 63.200 -0.969 0.000 1.105 85 S HN 0.857 nan 8.310 nan 0.000 0.468 86 W N 4.968 126.178 121.300 -0.149 0.000 2.421 86 W HA -0.056 4.603 4.660 -0.001 0.000 0.270 86 W C 0.905 177.348 176.519 -0.125 0.000 1.233 86 W CA 0.643 57.900 57.345 -0.148 0.000 1.226 86 W CB -0.668 28.776 29.460 -0.027 0.000 1.121 86 W HN 0.716 nan 8.180 nan 0.000 0.579 87 R N 0.451 120.350 120.500 -1.002 0.000 2.241 87 R HA -0.090 4.250 4.340 -0.000 0.000 0.224 87 R C 1.748 177.900 176.300 -0.247 0.000 1.101 87 R CA 0.931 56.477 56.100 -0.922 0.000 0.995 87 R CB -0.284 29.473 30.300 -0.904 0.000 0.870 87 R HN 0.156 nan 8.270 nan 0.000 0.463 88 L N 0.454 121.575 121.223 -0.170 0.000 2.592 88 L HA 0.076 4.416 4.340 -0.000 0.000 0.227 88 L C 0.041 176.955 176.870 0.073 0.000 1.127 88 L CA 0.318 55.184 54.840 0.043 0.000 0.884 88 L CB -0.496 41.593 42.059 0.050 0.000 1.065 88 L HN -0.025 nan 8.230 nan 0.000 0.457 89 N N 0.711 119.391 118.700 -0.034 0.000 2.374 89 N HA -0.042 4.698 4.740 -0.000 0.000 0.241 89 N C 0.436 175.903 175.510 -0.073 0.000 1.262 89 N CA 0.028 52.987 53.050 -0.151 0.000 0.880 89 N CB 0.280 38.468 38.487 -0.497 0.000 1.105 89 N HN 0.078 nan 8.380 nan 0.000 0.438 90 E N 0.770 120.741 120.200 -0.380 0.000 2.458 90 E HA -0.123 4.227 4.350 -0.000 0.000 0.264 90 E C -0.136 176.574 176.600 0.182 0.000 1.097 90 E CA 0.019 56.350 56.400 -0.115 0.000 0.973 90 E CB 0.449 30.011 29.700 -0.230 0.000 0.963 90 E HN 0.335 nan 8.360 nan 0.000 0.451 91 R N 2.385 122.952 120.500 0.112 0.000 2.585 91 R HA -0.078 4.262 4.340 -0.000 0.000 0.275 91 R C -0.101 176.245 176.300 0.075 0.000 1.018 91 R CA -0.104 56.040 56.100 0.074 0.000 1.072 91 R CB 0.230 30.453 30.300 -0.130 0.000 0.953 91 R HN 0.594 nan 8.270 nan 0.000 0.419 92 H N 3.881 122.860 119.070 -0.151 0.000 2.899 92 H HA -0.075 4.481 4.556 -0.001 0.000 0.303 92 H C -0.417 174.740 175.328 -0.285 0.000 1.042 92 H CA 0.647 56.424 56.048 -0.452 0.000 1.479 92 H CB 0.559 29.779 29.762 -0.904 0.000 1.493 92 H HN 0.627 nan 8.280 nan 0.000 0.534 93 Y N 4.025 124.177 120.300 -0.246 0.000 2.493 93 Y HA 0.101 4.650 4.550 -0.000 0.000 0.275 93 Y C 1.692 177.468 175.900 -0.205 0.000 1.183 93 Y CA 0.663 58.641 58.100 -0.204 0.000 1.258 93 Y CB 0.028 38.361 38.460 -0.212 0.000 1.108 93 Y HN 1.085 nan 8.280 nan 0.000 0.521 94 G N 1.045 109.962 108.800 0.196 0.000 2.614 94 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.303 94 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.303 94 G C 1.363 176.245 174.900 -0.031 0.000 1.270 94 G CA 0.464 45.610 45.100 0.077 0.000 0.988 94 G HN 0.632 nan 8.290 nan 0.000 0.551 95 A N -1.272 121.465 122.820 -0.138 0.000 2.216 95 A HA 0.373 4.693 4.320 -0.000 0.000 0.214 95 A C 2.307 179.764 177.584 -0.210 0.000 1.160 95 A CA 2.074 54.031 52.037 -0.134 0.000 0.725 95 A CB -0.216 18.694 19.000 -0.150 0.000 0.784 95 A HN 0.778 nan 8.150 nan 0.000 0.472 96 L N -0.320 120.685 121.223 -0.363 0.000 2.395 96 L HA 0.030 4.370 4.340 -0.000 0.000 0.218 96 L C 1.115 177.830 176.870 -0.258 0.000 1.130 96 L CA 0.786 55.304 54.840 -0.536 0.000 0.826 96 L CB -0.835 40.500 42.059 -1.207 0.000 0.941 96 L HN 0.452 nan 8.230 nan 0.000 0.451 97 Q N -0.256 119.478 119.800 -0.109 0.000 2.247 97 Q HA 0.295 4.635 4.340 -0.000 0.000 0.288 97 Q C 1.216 177.184 176.000 -0.052 0.000 1.079 97 Q CA 0.847 56.654 55.803 0.008 0.000 0.932 97 Q CB 0.101 28.867 28.738 0.046 0.000 1.133 97 Q HN 0.459 nan 8.270 nan 0.000 0.377 98 G N 1.778 110.466 108.800 -0.186 0.000 2.213 98 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 98 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 98 G C -0.258 174.373 174.900 -0.448 0.000 0.991 98 G CA -0.490 44.138 45.100 -0.787 0.000 0.629 98 G HN 0.412 nan 8.290 nan 0.000 0.517 99 L N 1.825 122.973 121.223 -0.126 0.000 2.395 99 L HA 0.494 4.833 4.340 -0.000 0.000 0.269 99 L C 0.564 177.404 176.870 -0.050 0.000 1.133 99 L CA -0.964 53.873 54.840 -0.004 0.000 0.812 99 L CB 1.100 43.251 42.059 0.153 0.000 1.125 99 L HN 0.247 nan 8.230 nan 0.000 0.452 100 D N 1.999 122.348 120.400 -0.084 0.000 2.390 100 D HA 0.023 4.663 4.640 -0.000 0.000 0.249 100 D C 0.743 176.975 176.300 -0.113 0.000 1.144 100 D CA -0.018 53.890 54.000 -0.153 0.000 0.880 100 D CB 1.146 41.874 40.800 -0.120 0.000 1.182 100 D HN 0.439 nan 8.370 nan 0.000 0.451 101 K N 2.657 122.872 120.400 -0.309 0.000 2.025 101 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 101 K C 1.910 178.442 176.600 -0.113 0.000 1.049 101 K CA 1.085 57.211 56.287 -0.269 0.000 0.933 101 K CB -0.132 32.134 32.500 -0.390 0.000 0.714 101 K HN 0.459 nan 8.250 nan 0.000 0.438 102 A N 2.190 124.909 122.820 -0.169 0.000 1.873 102 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 102 A C 2.009 179.518 177.584 -0.124 0.000 1.193 102 A CA 1.881 53.809 52.037 -0.183 0.000 0.629 102 A CB -0.618 18.303 19.000 -0.132 0.000 0.826 102 A HN 0.354 nan 8.150 nan 0.000 0.447 103 E N -1.101 119.065 120.200 -0.055 0.000 2.118 103 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 103 E C 2.087 178.735 176.600 0.081 0.000 0.992 103 E CA 1.579 57.977 56.400 -0.004 0.000 0.804 103 E CB -0.325 29.377 29.700 0.004 0.000 0.741 103 E HN 0.637 nan 8.360 nan 0.000 0.458 104 T N 0.991 115.667 114.554 0.203 0.000 2.737 104 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 104 T C 1.827 176.802 174.700 0.458 0.000 1.038 104 T CA 1.410 63.806 62.100 0.493 0.000 1.144 104 T CB -0.120 69.222 68.868 0.791 0.000 0.866 104 T HN 0.105 nan 8.240 nan 0.000 0.434 105 K N 1.213 121.642 120.400 0.049 0.000 2.063 105 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 105 K C 2.392 178.966 176.600 -0.043 0.000 1.048 105 K CA 1.417 57.554 56.287 -0.250 0.000 0.928 105 K CB -0.377 31.590 32.500 -0.888 0.000 0.713 105 K HN 0.266 nan 8.250 nan 0.000 0.442 106 A N 1.398 124.181 122.820 -0.061 0.000 1.858 106 A HA -0.200 4.119 4.320 -0.000 0.000 0.216 106 A C 2.189 179.747 177.584 -0.043 0.000 1.190 106 A CA 1.823 53.829 52.037 -0.051 0.000 0.617 106 A CB -0.732 18.231 19.000 -0.060 0.000 0.827 106 A HN 0.481 nan 8.150 nan 0.000 0.443 107 R N -2.111 118.352 120.500 -0.062 0.000 2.105 107 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 107 R C 1.389 177.468 176.300 -0.368 0.000 1.135 107 R CA 2.135 58.080 56.100 -0.259 0.000 0.967 107 R CB -0.317 29.733 30.300 -0.416 0.000 0.861 107 R HN 0.604 nan 8.270 nan 0.000 0.442 108 Y N -1.039 119.333 120.300 0.121 0.000 2.430 108 Y HA 0.385 4.935 4.550 -0.000 0.000 0.248 108 Y C 0.881 176.788 175.900 0.012 0.000 1.108 108 Y CA 0.374 58.516 58.100 0.071 0.000 1.264 108 Y CB 1.232 39.746 38.460 0.090 0.000 1.172 108 Y HN 0.376 nan 8.280 nan 0.000 0.520 109 G N 1.141 110.029 108.800 0.146 0.000 2.707 109 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.686 109 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.686 109 G C 0.348 175.321 174.900 0.121 0.000 1.315 109 G CA -0.043 45.105 45.100 0.080 0.000 0.832 109 G HN 0.273 nan 8.290 nan 0.000 0.573 110 E N -0.309 119.939 120.200 0.080 0.000 2.072 110 E HA -0.100 4.249 4.350 -0.000 0.000 0.191 110 E C 1.984 178.676 176.600 0.153 0.000 0.985 110 E CA 2.113 58.590 56.400 0.128 0.000 0.801 110 E CB -0.186 29.556 29.700 0.070 0.000 0.750 110 E HN 0.653 nan 8.360 nan 0.000 0.452 111 E N -0.324 119.917 120.200 0.068 0.000 2.031 111 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 111 E C 2.104 178.676 176.600 -0.047 0.000 0.994 111 E CA 1.539 57.949 56.400 0.017 0.000 0.800 111 E CB -0.075 29.618 29.700 -0.012 0.000 0.752 111 E HN 0.296 nan 8.360 nan 0.000 0.447 112 Q N -0.027 119.707 119.800 -0.111 0.000 2.123 112 Q HA -0.147 4.193 4.340 -0.000 0.000 0.199 112 Q C 1.849 177.625 176.000 -0.372 0.000 0.966 112 Q CA 1.313 56.872 55.803 -0.406 0.000 0.845 112 Q CB -0.581 27.812 28.738 -0.574 0.000 0.907 112 Q HN 0.297 nan 8.270 nan 0.000 0.439 113 F N -0.018 119.864 119.950 -0.114 0.000 2.043 113 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 113 F C 1.731 177.650 175.800 0.199 0.000 1.121 113 F CA 1.854 59.961 58.000 0.177 0.000 1.199 113 F CB -0.302 38.820 39.000 0.204 0.000 0.968 113 F HN 0.168 nan 8.300 nan 0.000 0.478 114 M N 0.318 120.033 119.600 0.191 0.000 2.159 114 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 114 M C 2.366 178.688 176.300 0.036 0.000 1.063 114 M CA 1.670 57.035 55.300 0.109 0.000 1.110 114 M CB -1.486 31.199 32.600 0.142 0.000 1.374 114 M HN 0.250 nan 8.290 nan 0.000 0.411 115 A N -0.883 121.930 122.820 -0.011 0.000 1.858 115 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 115 A C 2.027 179.639 177.584 0.047 0.000 1.190 115 A CA 1.412 53.431 52.037 -0.030 0.000 0.617 115 A CB -1.187 17.735 19.000 -0.130 0.000 0.827 115 A HN 0.592 nan 8.150 nan 0.000 0.443 116 W N 0.392 121.644 121.300 -0.079 0.000 2.318 116 W HA -0.125 4.535 4.660 -0.000 0.000 0.313 116 W C 2.589 179.053 176.519 -0.091 0.000 1.221 116 W CA 1.513 58.789 57.345 -0.115 0.000 1.266 116 W CB -0.690 28.664 29.460 -0.176 0.000 1.150 116 W HN 0.374 nan 8.180 nan 0.000 0.496 117 R N -0.806 119.776 120.500 0.136 0.000 2.115 117 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 117 R C 1.622 177.963 176.300 0.068 0.000 1.100 117 R CA 0.794 56.962 56.100 0.113 0.000 0.980 117 R CB -0.077 30.210 30.300 -0.021 0.000 0.875 117 R HN -0.080 nan 8.270 nan 0.000 0.445 118 R N -0.286 120.249 120.500 0.058 0.000 2.549 118 R HA 0.177 4.516 4.340 -0.000 0.000 0.361 118 R C -0.048 176.293 176.300 0.068 0.000 0.969 118 R CA -0.086 56.051 56.100 0.061 0.000 1.158 118 R CB 0.734 31.073 30.300 0.066 0.000 1.456 118 R HN -0.073 nan 8.270 nan 0.000 0.540 119 S N 0.322 116.057 115.700 0.059 0.000 2.533 119 S HA -0.013 4.457 4.470 -0.000 0.000 0.282 119 S C 0.891 175.542 174.600 0.085 0.000 1.304 119 S CA -0.306 57.935 58.200 0.068 0.000 1.063 119 S CB 0.510 63.737 63.200 0.045 0.000 0.881 119 S HN 0.324 nan 8.310 nan 0.000 0.493 120 Y N 3.712 124.010 120.300 -0.004 0.000 2.243 120 Y HA 0.048 4.597 4.550 -0.000 0.000 0.293 120 Y C 1.664 177.559 175.900 -0.008 0.000 1.124 120 Y CA 1.792 59.887 58.100 -0.007 0.000 1.159 120 Y CB 0.192 38.651 38.460 -0.002 0.000 1.008 120 Y HN 0.730 nan 8.280 nan 0.000 0.527 121 D N -1.430 118.958 120.400 -0.020 0.000 2.417 121 D HA 0.092 4.732 4.640 -0.000 0.000 0.207 121 D C -0.114 176.149 176.300 -0.061 0.000 1.075 121 D CA 0.423 54.376 54.000 -0.079 0.000 0.851 121 D CB 0.524 41.350 40.800 0.043 0.000 0.976 121 D HN 0.093 nan 8.370 nan 0.000 0.505 122 T N 3.821 118.356 114.554 -0.031 0.000 2.842 122 T HA 0.316 4.666 4.350 -0.000 0.000 0.308 122 T C -2.497 172.202 174.700 -0.002 0.000 1.041 122 T CA -1.314 60.780 62.100 -0.009 0.000 0.964 122 T CB 2.550 71.428 68.868 0.017 0.000 0.972 122 T HN -0.059 nan 8.240 nan 0.000 0.460 123 P HA 0.424 nan 4.420 nan 0.000 0.276 123 P C -2.720 174.581 177.300 0.002 0.000 1.252 123 P CA -1.859 61.209 63.100 -0.054 0.000 0.802 123 P CB -0.144 31.496 31.700 -0.100 0.000 1.035 124 P HA 0.254 nan 4.420 nan 0.000 0.274 124 P C -2.375 174.829 177.300 -0.160 0.000 1.260 124 P CA -1.213 61.750 63.100 -0.228 0.000 0.793 124 P CB -1.379 30.010 31.700 -0.518 0.000 1.048 125 P HA 0.118 nan 4.420 nan 0.000 0.269 125 P C -2.290 174.927 177.300 -0.139 0.000 1.215 125 P CA -0.956 62.077 63.100 -0.111 0.000 0.780 125 P CB -1.057 30.584 31.700 -0.098 0.000 0.898 126 P HA 0.138 nan 4.420 nan 0.000 0.271 126 P C 0.015 177.260 177.300 -0.092 0.000 1.216 126 P CA 0.093 63.120 63.100 -0.123 0.000 0.776 126 P CB 0.577 32.209 31.700 -0.114 0.000 0.881 127 I N 1.343 121.868 120.570 -0.075 0.000 2.779 127 I HA 0.031 4.200 4.170 -0.000 0.000 0.285 127 I C 0.929 177.029 176.117 -0.028 0.000 1.134 127 I CA -0.340 60.950 61.300 -0.017 0.000 1.398 127 I CB 0.459 38.503 38.000 0.073 0.000 1.404 127 I HN 0.386 nan 8.210 nan 0.000 0.587 128 E N 6.533 126.729 120.200 -0.007 0.000 2.290 128 E HA 0.117 4.467 4.350 -0.000 0.000 0.277 128 E C -0.461 176.132 176.600 -0.012 0.000 1.035 128 E CA -0.542 55.850 56.400 -0.013 0.000 0.873 128 E CB 0.650 30.348 29.700 -0.004 0.000 1.029 128 E HN 0.457 nan 8.360 nan 0.000 0.419 129 R N 2.334 122.820 120.500 -0.024 0.000 2.640 129 R HA 0.036 4.376 4.340 -0.000 0.000 0.270 129 R C 1.023 177.318 176.300 -0.009 0.000 1.024 129 R CA 0.921 57.009 56.100 -0.020 0.000 1.085 129 R CB 0.160 30.443 30.300 -0.029 0.000 0.963 129 R HN 0.935 nan 8.270 nan 0.000 0.426 130 G N 1.515 110.316 108.800 0.000 0.000 2.187 130 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.261 130 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.261 130 G C 0.200 175.094 174.900 -0.011 0.000 1.000 130 G CA 0.694 45.794 45.100 -0.000 0.000 0.718 130 G HN 0.740 nan 8.290 nan 0.000 0.519 131 S N -1.221 114.475 115.700 -0.008 0.000 2.614 131 S HA 0.439 4.908 4.470 -0.000 0.000 0.265 131 S C 1.316 175.877 174.600 -0.066 0.000 1.303 131 S CA 0.593 58.776 58.200 -0.029 0.000 1.000 131 S CB 1.509 64.707 63.200 -0.003 0.000 0.935 131 S HN 0.522 nan 8.310 nan 0.000 0.551 132 Q N -0.157 119.531 119.800 -0.186 0.000 2.173 132 Q HA -0.183 4.156 4.340 -0.000 0.000 0.208 132 Q C 0.017 175.784 176.000 -0.389 0.000 0.989 132 Q CA 1.773 57.337 55.803 -0.399 0.000 0.872 132 Q CB -0.203 28.097 28.738 -0.730 0.000 0.909 132 Q HN 0.841 nan 8.270 nan 0.000 0.420 133 F N -0.327 119.679 119.950 0.093 0.000 2.708 133 F HA 0.344 4.871 4.527 -0.001 0.000 0.300 133 F C 0.247 176.094 175.800 0.080 0.000 1.118 133 F CA -0.436 57.633 58.000 0.115 0.000 1.307 133 F CB 0.692 39.796 39.000 0.174 0.000 0.986 133 F HN -0.147 nan 8.300 nan 0.000 0.522 134 S N -0.105 115.702 115.700 0.178 0.000 2.617 134 S HA 0.359 4.829 4.470 -0.000 0.000 0.283 134 S C 0.743 175.437 174.600 0.156 0.000 1.189 134 S CA -0.223 58.066 58.200 0.149 0.000 1.036 134 S CB 1.366 64.620 63.200 0.090 0.000 1.014 134 S HN 0.252 nan 8.310 nan 0.000 0.522 135 Q N 1.095 121.007 119.800 0.187 0.000 2.219 135 Q HA 0.162 4.501 4.340 -0.000 0.000 0.209 135 Q C 1.086 177.225 176.000 0.232 0.000 0.854 135 Q CA 0.040 56.000 55.803 0.260 0.000 0.960 135 Q CB 0.389 29.370 28.738 0.405 0.000 1.116 135 Q HN 0.826 nan 8.270 nan 0.000 0.500 136 D N -0.689 119.782 120.400 0.120 0.000 2.310 136 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 136 D C 0.922 177.273 176.300 0.086 0.000 0.965 136 D CA 0.994 55.036 54.000 0.070 0.000 0.879 136 D CB 0.276 41.076 40.800 -0.000 0.000 0.921 136 D HN 0.200 nan 8.370 nan 0.000 0.510 137 A N 0.390 123.265 122.820 0.091 0.000 2.308 137 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 137 A C 0.755 178.388 177.584 0.082 0.000 1.216 137 A CA -0.277 51.801 52.037 0.068 0.000 0.864 137 A CB -0.003 19.023 19.000 0.043 0.000 0.902 137 A HN 0.068 nan 8.150 nan 0.000 0.499 138 D N 0.991 121.477 120.400 0.145 0.000 2.383 138 D HA 0.127 4.767 4.640 -0.000 0.000 0.252 138 D C -1.452 174.866 176.300 0.029 0.000 1.166 138 D CA -1.580 52.479 54.000 0.097 0.000 0.879 138 D CB 1.404 42.298 40.800 0.158 0.000 1.164 138 D HN 0.065 nan 8.370 nan 0.000 0.462 139 P HA -0.156 nan 4.420 nan 0.000 0.221 139 P C 1.182 178.410 177.300 -0.120 0.000 1.145 139 P CA 0.794 63.864 63.100 -0.049 0.000 0.795 139 P CB -0.014 31.658 31.700 -0.047 0.000 0.775 140 R N -0.844 119.498 120.500 -0.263 0.000 2.237 140 R HA -0.100 4.239 4.340 -0.000 0.000 0.219 140 R C 0.760 176.777 176.300 -0.473 0.000 1.080 140 R CA 1.146 56.994 56.100 -0.419 0.000 0.995 140 R CB -0.873 29.061 30.300 -0.609 0.000 0.875 140 R HN 0.168 nan 8.270 nan 0.000 0.462 141 Y N -0.102 120.174 120.300 -0.039 0.000 2.555 141 Y HA 0.460 5.011 4.550 0.000 0.000 0.259 141 Y C 1.957 177.805 175.900 -0.086 0.000 1.179 141 Y CA -0.525 57.524 58.100 -0.086 0.000 1.230 141 Y CB 0.487 38.937 38.460 -0.016 0.000 1.146 141 Y HN 0.160 nan 8.280 nan 0.000 0.526 142 A N -0.093 122.748 122.820 0.036 0.000 1.969 142 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 142 A C 1.685 179.271 177.584 0.003 0.000 1.169 142 A CA 1.943 53.992 52.037 0.018 0.000 0.635 142 A CB -0.309 18.693 19.000 0.003 0.000 0.810 142 A HN 0.247 nan 8.150 nan 0.000 0.445 143 D N -0.111 120.289 120.400 -0.000 0.000 2.312 143 D HA -0.056 4.583 4.640 -0.000 0.000 0.211 143 D C 1.356 177.646 176.300 -0.015 0.000 0.964 143 D CA 1.141 55.144 54.000 0.005 0.000 0.877 143 D CB -0.197 40.621 40.800 0.031 0.000 0.924 143 D HN 0.759 nan 8.370 nan 0.000 0.515 144 I N -4.202 116.324 120.570 -0.072 0.000 3.889 144 I HA 0.426 4.596 4.170 -0.000 0.000 0.332 144 I C 0.961 177.011 176.117 -0.112 0.000 1.493 144 I CA -0.260 60.957 61.300 -0.139 0.000 1.158 144 I CB 0.094 37.854 38.000 -0.401 0.000 1.117 144 I HN -0.100 nan 8.210 nan 0.000 0.411 145 G N 1.589 110.356 108.800 -0.054 0.000 2.198 145 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.260 145 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.260 145 G C 1.050 175.922 174.900 -0.046 0.000 1.025 145 G CA 0.191 45.265 45.100 -0.044 0.000 0.769 145 G HN 1.545 nan 8.290 nan 0.000 0.507 146 G N -2.195 106.597 108.800 -0.014 0.000 2.175 146 G HA2 0.409 4.368 3.960 -0.000 0.000 0.244 146 G HA3 0.409 4.368 3.960 -0.000 0.000 0.244 146 G C 1.580 176.432 174.900 -0.081 0.000 0.982 146 G CA 0.649 45.761 45.100 0.019 0.000 0.641 146 G HN 2.978 nan 8.290 nan 0.000 0.527 147 G N -0.543 108.139 108.800 -0.196 0.000 2.757 147 G HA2 0.307 4.267 3.960 -0.000 0.000 0.638 147 G HA3 0.307 4.267 3.960 -0.000 0.000 0.638 147 G C -1.553 173.095 174.900 -0.421 0.000 1.344 147 G CA 0.256 45.143 45.100 -0.355 0.000 0.855 147 G HN 1.124 nan 8.290 nan 0.000 0.537 148 P HA 0.457 nan 4.420 nan 0.000 0.276 148 P C 0.936 177.726 177.300 -0.850 0.000 1.252 148 P CA -0.553 62.197 63.100 -0.583 0.000 0.802 148 P CB 0.697 32.075 31.700 -0.537 0.000 1.035 149 L N -1.214 119.611 121.223 -0.662 0.000 2.585 149 L HA 0.209 4.548 4.340 -0.000 0.000 0.226 149 L C 1.183 177.624 176.870 -0.715 0.000 1.113 149 L CA 0.597 55.052 54.840 -0.642 0.000 0.876 149 L CB 0.194 42.064 42.059 -0.315 0.000 1.072 149 L HN 0.524 nan 8.230 nan 0.000 0.468 150 T N -0.636 113.499 114.554 -0.699 0.000 2.827 150 T HA 0.358 4.708 4.350 -0.000 0.000 0.328 150 T C -1.822 172.685 174.700 -0.322 0.000 1.598 150 T CA -0.524 61.342 62.100 -0.391 0.000 1.043 150 T CB 1.970 70.705 68.868 -0.221 0.000 1.447 150 T HN 0.096 nan 8.240 nan 0.000 0.491 151 E N 0.606 120.681 120.200 -0.208 0.000 2.366 151 E HA 0.565 4.915 4.350 -0.000 0.000 0.278 151 E C -0.824 175.669 176.600 -0.177 0.000 0.923 151 E CA -0.992 55.303 56.400 -0.175 0.000 0.761 151 E CB 1.904 31.531 29.700 -0.122 0.000 1.231 151 E HN 0.943 nan 8.360 nan 0.000 0.443 152 C N 0.386 119.586 119.300 -0.168 0.000 2.407 152 C HA 0.488 4.948 4.460 -0.000 0.000 0.366 152 C C 1.648 176.506 174.990 -0.219 0.000 1.213 152 C CA -0.820 58.084 59.018 -0.190 0.000 2.011 152 C CB 0.128 27.759 27.740 -0.183 0.000 2.306 152 C HN 0.949 nan 8.230 nan 0.000 0.527 153 L N 2.158 123.237 121.223 -0.239 0.000 2.127 153 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 153 L C 2.523 179.158 176.870 -0.392 0.000 1.089 153 L CA 2.667 57.379 54.840 -0.215 0.000 0.757 153 L CB -1.198 40.836 42.059 -0.042 0.000 0.899 153 L HN 0.912 nan 8.230 nan 0.000 0.434 154 A N -0.907 121.419 122.820 -0.822 0.000 1.933 154 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 154 A C 1.984 179.414 177.584 -0.256 0.000 1.175 154 A CA 1.845 53.441 52.037 -0.735 0.000 0.628 154 A CB -0.721 17.806 19.000 -0.789 0.000 0.814 154 A HN 0.552 nan 8.150 nan 0.000 0.444 155 D N -0.141 120.141 120.400 -0.196 0.000 2.144 155 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 155 D C 2.094 178.389 176.300 -0.009 0.000 0.978 155 D CA 1.444 55.398 54.000 -0.076 0.000 0.833 155 D CB -0.421 40.337 40.800 -0.070 0.000 0.961 155 D HN 0.251 nan 8.370 nan 0.000 0.470 156 V N 1.127 121.028 119.914 -0.021 0.000 2.332 156 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 156 V C 2.755 178.892 176.094 0.072 0.000 1.055 156 V CA 1.028 63.353 62.300 0.042 0.000 1.038 156 V CB -0.569 31.262 31.823 0.013 0.000 0.651 156 V HN 0.046 nan 8.190 nan 0.000 0.450 157 V N 0.418 120.361 119.914 0.049 0.000 2.332 157 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 157 V C 2.695 178.854 176.094 0.108 0.000 1.055 157 V CA 2.231 64.600 62.300 0.115 0.000 1.038 157 V CB -1.141 30.764 31.823 0.137 0.000 0.651 157 V HN 0.580 nan 8.190 nan 0.000 0.450 158 A N 1.201 124.057 122.820 0.060 0.000 1.969 158 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 158 A C 2.220 179.827 177.584 0.037 0.000 1.169 158 A CA 1.836 53.899 52.037 0.044 0.000 0.635 158 A CB -0.316 18.703 19.000 0.033 0.000 0.810 158 A HN 0.700 nan 8.150 nan 0.000 0.445 159 R N -1.864 118.665 120.500 0.048 0.000 2.254 159 R HA 0.251 4.591 4.340 -0.000 0.000 0.195 159 R C 1.501 177.730 176.300 -0.119 0.000 0.957 159 R CA 0.931 57.020 56.100 -0.018 0.000 1.024 159 R CB -0.964 29.358 30.300 0.037 0.000 0.952 159 R HN 0.388 nan 8.270 nan 0.000 0.484 160 F N 0.857 120.718 119.950 -0.149 0.000 2.149 160 F HA 0.188 4.715 4.527 -0.000 0.000 0.294 160 F C 1.608 177.363 175.800 -0.075 0.000 1.095 160 F CA 0.869 58.780 58.000 -0.148 0.000 1.276 160 F CB -0.107 38.827 39.000 -0.109 0.000 1.023 160 F HN -0.013 nan 8.300 nan 0.000 0.480 161 L N 0.978 122.044 121.223 -0.261 0.000 2.081 161 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 161 L C -0.509 176.158 176.870 -0.338 0.000 1.080 161 L CA 2.002 56.615 54.840 -0.378 0.000 0.754 161 L CB -2.031 39.921 42.059 -0.179 0.000 0.893 161 L HN 0.144 nan 8.230 nan 0.000 0.433 162 P HA -0.220 nan 4.420 nan 0.000 0.216 162 P C 1.301 178.473 177.300 -0.214 0.000 1.150 162 P CA 1.327 64.322 63.100 -0.174 0.000 0.837 162 P CB -0.117 31.527 31.700 -0.093 0.000 0.786 163 Y N -1.094 118.974 120.300 -0.386 0.000 2.200 163 Y HA -0.185 4.365 4.550 -0.001 0.000 0.290 163 Y C 2.250 177.895 175.900 -0.425 0.000 1.137 163 Y CA 1.368 59.240 58.100 -0.381 0.000 1.163 163 Y CB -0.963 37.252 38.460 -0.407 0.000 0.988 163 Y HN -0.165 nan 8.280 nan 0.000 0.518 164 F N 0.633 120.195 119.950 -0.647 0.000 2.102 164 F HA -0.227 4.300 4.527 0.000 0.000 0.298 164 F C 2.643 178.183 175.800 -0.434 0.000 1.105 164 F CA 2.419 60.066 58.000 -0.588 0.000 1.239 164 F CB -0.957 37.638 39.000 -0.675 0.000 0.991 164 F HN 0.154 nan 8.300 nan 0.000 0.474 165 T N -2.875 111.435 114.554 -0.406 0.000 2.857 165 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 165 T C 1.522 175.995 174.700 -0.379 0.000 1.048 165 T CA 1.532 63.403 62.100 -0.381 0.000 1.139 165 T CB -0.577 68.171 68.868 -0.200 0.000 0.874 165 T HN 0.161 nan 8.240 nan 0.000 0.455 166 D N 0.219 120.401 120.400 -0.364 0.000 2.289 166 D HA 0.164 4.804 4.640 -0.000 0.000 0.207 166 D C 1.895 177.968 176.300 -0.379 0.000 0.966 166 D CA 0.302 54.118 54.000 -0.307 0.000 0.868 166 D CB 0.334 40.993 40.800 -0.235 0.000 0.943 166 D HN 0.370 nan 8.370 nan 0.000 0.514 167 V N -0.535 119.036 119.914 -0.572 0.000 3.029 167 V HA 0.141 4.261 4.120 -0.000 0.000 0.230 167 V C 1.936 177.685 176.094 -0.575 0.000 1.254 167 V CA 0.080 62.019 62.300 -0.602 0.000 1.276 167 V CB 0.318 31.532 31.823 -1.015 0.000 1.080 167 V HN 0.028 nan 8.190 nan 0.000 0.495 168 I N 0.071 120.177 120.570 -0.773 0.000 2.480 168 I HA -0.084 4.085 4.170 -0.000 0.000 0.251 168 I C 2.317 178.095 176.117 -0.565 0.000 1.124 168 I CA 0.798 61.677 61.300 -0.701 0.000 1.444 168 I CB -0.129 37.433 38.000 -0.730 0.000 1.098 168 I HN 0.109 nan 8.210 nan 0.000 0.428 169 V N 1.407 120.855 119.914 -0.776 0.000 2.392 169 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 169 V C 2.635 178.550 176.094 -0.299 0.000 1.059 169 V CA 2.235 64.187 62.300 -0.580 0.000 1.051 169 V CB -1.455 30.027 31.823 -0.568 0.000 0.658 169 V HN 0.590 nan 8.190 nan 0.000 0.455 170 G N -0.504 108.135 108.800 -0.269 0.000 2.442 170 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.219 170 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.219 170 G C 1.263 176.100 174.900 -0.105 0.000 1.141 170 G CA 1.151 46.154 45.100 -0.162 0.000 0.763 170 G HN 0.502 nan 8.290 nan 0.000 0.554 171 D N 0.047 120.388 120.400 -0.098 0.000 2.103 171 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 171 D C 2.573 178.862 176.300 -0.018 0.000 0.978 171 D CA 0.234 54.220 54.000 -0.023 0.000 0.829 171 D CB -0.228 40.604 40.800 0.053 0.000 0.981 171 D HN 0.063 nan 8.370 nan 0.000 0.464 172 L N 0.833 122.031 121.223 -0.042 0.000 2.042 172 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 172 L C 2.367 179.225 176.870 -0.019 0.000 1.076 172 L CA 1.288 56.118 54.840 -0.016 0.000 0.749 172 L CB -1.075 40.972 42.059 -0.021 0.000 0.893 172 L HN 0.039 nan 8.230 nan 0.000 0.432 173 R N -0.035 120.437 120.500 -0.046 0.000 2.127 173 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 173 R C 1.621 177.910 176.300 -0.019 0.000 1.134 173 R CA 1.549 57.627 56.100 -0.035 0.000 0.975 173 R CB 0.026 30.293 30.300 -0.054 0.000 0.865 173 R HN 0.369 nan 8.270 nan 0.000 0.447 174 V N -2.962 116.942 119.914 -0.017 0.000 3.421 174 V HA 0.453 4.573 4.120 -0.000 0.000 0.316 174 V C 0.789 176.885 176.094 0.005 0.000 1.347 174 V CA 0.312 62.608 62.300 -0.006 0.000 1.183 174 V CB 0.091 31.910 31.823 -0.007 0.000 1.092 174 V HN 0.413 nan 8.190 nan 0.000 0.433 175 G N 0.315 109.119 108.800 0.008 0.000 2.157 175 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.239 175 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.239 175 G C 0.151 175.065 174.900 0.024 0.000 0.982 175 G CA 0.218 45.328 45.100 0.017 0.000 0.650 175 G HN 0.622 nan 8.290 nan 0.000 0.527 176 K N 1.021 121.436 120.400 0.024 0.000 2.326 176 K HA 0.424 4.744 4.320 -0.000 0.000 0.275 176 K C 0.311 176.934 176.600 0.038 0.000 1.018 176 K CA 0.108 56.413 56.287 0.030 0.000 0.962 176 K CB 0.606 33.125 32.500 0.032 0.000 0.953 176 K HN 0.100 nan 8.250 nan 0.000 0.475 177 T N 2.247 116.821 114.554 0.033 0.000 2.761 177 T HA 0.161 4.511 4.350 -0.000 0.000 0.296 177 T C -0.191 174.538 174.700 0.048 0.000 0.934 177 T CA -0.499 61.625 62.100 0.039 0.000 1.091 177 T CB 0.517 69.401 68.868 0.027 0.000 0.896 177 T HN 0.143 nan 8.240 nan 0.000 0.515 178 V N 5.206 125.170 119.914 0.084 0.000 2.417 178 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 178 V C -0.242 175.929 176.094 0.127 0.000 1.024 178 V CA -0.933 61.448 62.300 0.134 0.000 0.861 178 V CB 1.514 33.459 31.823 0.203 0.000 0.985 178 V HN 0.639 nan 8.190 nan 0.000 0.436 179 L N 7.187 128.475 121.223 0.108 0.000 2.282 179 L HA 0.639 4.978 4.340 -0.000 0.000 0.288 179 L C -0.537 176.426 176.870 0.155 0.000 1.033 179 L CA 0.221 55.116 54.840 0.092 0.000 0.807 179 L CB 0.983 43.058 42.059 0.026 0.000 1.209 179 L HN 0.534 nan 8.230 nan 0.000 0.423 180 I N 5.960 126.621 120.570 0.152 0.000 2.362 180 I HA 0.398 4.567 4.170 -0.000 0.000 0.289 180 I C -0.861 175.308 176.117 0.086 0.000 0.994 180 I CA -0.821 60.582 61.300 0.171 0.000 1.158 180 I CB 1.822 39.935 38.000 0.188 0.000 1.315 180 I HN 0.250 nan 8.210 nan 0.000 0.451 181 V N 6.223 126.178 119.914 0.069 0.000 2.357 181 V HA 0.838 4.957 4.120 -0.000 0.000 0.284 181 V C 0.256 176.330 176.094 -0.033 0.000 1.018 181 V CA -0.047 62.260 62.300 0.012 0.000 0.841 181 V CB 0.839 32.669 31.823 0.012 0.000 0.991 181 V HN 0.980 nan 8.190 nan 0.000 0.437 182 A N 4.119 126.870 122.820 -0.114 0.000 4.729 182 A HA 0.774 5.094 4.320 -0.000 0.000 0.170 182 A C -0.842 176.462 177.584 -0.468 0.000 0.741 182 A CA -0.415 51.476 52.037 -0.244 0.000 0.936 182 A CB 1.172 20.167 19.000 -0.007 0.000 1.982 182 A HN 0.691 nan 8.150 nan 0.000 0.938 183 H N -1.372 117.705 119.070 0.011 0.000 2.865 183 H HA 0.441 4.997 4.556 -0.001 0.000 0.372 183 H C 1.324 176.613 175.328 -0.065 0.000 1.173 183 H CA -0.192 55.848 56.048 -0.013 0.000 1.147 183 H CB 1.598 31.406 29.762 0.078 0.000 1.805 183 H HN 0.865 nan 8.280 nan 0.000 0.553 184 G N 1.004 109.834 108.800 0.049 0.000 2.599 184 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.219 184 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.219 184 G C 1.235 176.142 174.900 0.012 0.000 1.193 184 G CA 0.938 46.049 45.100 0.018 0.000 0.778 184 G HN 0.578 nan 8.290 nan 0.000 0.589 185 N N 0.701 119.420 118.700 0.031 0.000 2.142 185 N HA -0.109 4.630 4.740 -0.000 0.000 0.186 185 N C 2.685 178.152 175.510 -0.072 0.000 1.023 185 N CA 1.663 54.707 53.050 -0.010 0.000 0.852 185 N CB -0.253 38.228 38.487 -0.010 0.000 0.998 185 N HN 0.479 nan 8.380 nan 0.000 0.424 186 S N 0.908 116.561 115.700 -0.078 0.000 2.406 186 S HA 0.038 4.507 4.470 -0.000 0.000 0.228 186 S C 2.165 176.486 174.600 -0.464 0.000 1.020 186 S CA 0.455 58.492 58.200 -0.273 0.000 0.965 186 S CB -0.473 62.618 63.200 -0.181 0.000 0.798 186 S HN 0.184 nan 8.310 nan 0.000 0.488 187 L N 0.838 121.906 121.223 -0.258 0.000 2.179 187 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 187 L C 3.021 179.766 176.870 -0.209 0.000 1.096 187 L CA 0.768 55.452 54.840 -0.259 0.000 0.779 187 L CB -0.396 41.585 42.059 -0.129 0.000 0.922 187 L HN 0.220 nan 8.230 nan 0.000 0.443 188 R N 0.307 120.729 120.500 -0.128 0.000 2.105 188 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 188 R C 2.414 178.659 176.300 -0.092 0.000 1.135 188 R CA 1.411 57.469 56.100 -0.070 0.000 0.967 188 R CB -0.563 29.727 30.300 -0.015 0.000 0.861 188 R HN 0.355 nan 8.270 nan 0.000 0.442 189 A N 1.355 124.081 122.820 -0.158 0.000 1.902 189 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 189 A C 2.115 179.604 177.584 -0.158 0.000 1.181 189 A CA 1.136 53.096 52.037 -0.129 0.000 0.623 189 A CB -0.400 18.494 19.000 -0.176 0.000 0.818 189 A HN 0.245 nan 8.150 nan 0.000 0.443 190 L N -0.300 120.687 121.223 -0.394 0.000 2.072 190 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 190 L C 2.305 179.041 176.870 -0.224 0.000 1.079 190 L CA 1.700 56.357 54.840 -0.305 0.000 0.752 190 L CB -0.432 41.328 42.059 -0.498 0.000 0.906 190 L HN 0.122 nan 8.230 nan 0.000 0.436 191 V N -0.023 119.772 119.914 -0.198 0.000 2.427 191 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 191 V C 2.660 178.714 176.094 -0.067 0.000 1.051 191 V CA 1.941 64.161 62.300 -0.134 0.000 1.048 191 V CB -0.732 31.077 31.823 -0.023 0.000 0.666 191 V HN 0.507 nan 8.190 nan 0.000 0.456 192 K N -0.382 119.999 120.400 -0.032 0.000 2.113 192 K HA -0.294 4.026 4.320 -0.000 0.000 0.208 192 K C 2.206 178.819 176.600 0.022 0.000 1.047 192 K CA 2.283 58.571 56.287 0.000 0.000 0.928 192 K CB -0.208 32.310 32.500 0.030 0.000 0.716 192 K HN 0.690 nan 8.250 nan 0.000 0.446 193 H N 0.207 119.243 119.070 -0.058 0.000 2.343 193 H HA 0.017 4.573 4.556 -0.000 0.000 0.303 193 H C 1.941 177.225 175.328 -0.073 0.000 1.068 193 H CA 1.604 57.626 56.048 -0.043 0.000 1.359 193 H CB -0.134 29.612 29.762 -0.026 0.000 1.402 193 H HN 0.089 nan 8.280 nan 0.000 0.515 194 L N 0.027 121.110 121.223 -0.232 0.000 2.046 194 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 194 L C 1.234 178.000 176.870 -0.173 0.000 1.077 194 L CA 1.506 56.166 54.840 -0.301 0.000 0.747 194 L CB -0.176 41.615 42.059 -0.446 0.000 0.896 194 L HN 0.352 nan 8.230 nan 0.000 0.432 195 D N -0.765 119.582 120.400 -0.087 0.000 2.340 195 D HA -0.013 4.626 4.640 -0.000 0.000 0.217 195 D C 0.258 176.533 176.300 -0.042 0.000 1.081 195 D CA 0.120 54.110 54.000 -0.016 0.000 0.842 195 D CB 0.323 41.151 40.800 0.046 0.000 0.934 195 D HN 0.127 nan 8.370 nan 0.000 0.511 196 Q N 0.000 119.751 119.800 -0.082 0.000 2.435 196 Q HA -0.205 4.134 4.340 -0.000 0.000 0.312 196 Q C -0.015 175.961 176.000 -0.039 0.000 1.333 196 Q CA 0.664 56.429 55.803 -0.064 0.000 0.883 196 Q CB -1.913 26.787 28.738 -0.063 0.000 1.170 196 Q HN 0.488 nan 8.270 nan 0.000 0.443 197 M N 0.064 119.642 119.600 -0.036 0.000 2.241 197 M HA 0.155 4.635 4.480 -0.000 0.000 0.335 197 M C 1.145 177.403 176.300 -0.069 0.000 1.122 197 M CA 0.145 55.419 55.300 -0.043 0.000 1.164 197 M CB 0.920 33.498 32.600 -0.037 0.000 1.459 197 M HN 0.303 nan 8.290 nan 0.000 0.461 198 S N 0.447 116.097 115.700 -0.082 0.000 2.614 198 S HA 0.108 4.578 4.470 -0.000 0.000 0.265 198 S C 0.398 174.867 174.600 -0.219 0.000 1.303 198 S CA -0.625 57.504 58.200 -0.118 0.000 1.000 198 S CB 0.784 63.932 63.200 -0.087 0.000 0.935 198 S HN 0.674 nan 8.310 nan 0.000 0.551 199 D N 0.565 120.775 120.400 -0.316 0.000 2.123 199 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 199 D C 1.293 177.376 176.300 -0.361 0.000 0.992 199 D CA 1.427 55.063 54.000 -0.607 0.000 0.833 199 D CB -0.267 40.203 40.800 -0.550 0.000 0.954 199 D HN 0.697 nan 8.370 nan 0.000 0.455 200 D N -0.061 120.231 120.400 -0.181 0.000 2.289 200 D HA -0.043 4.597 4.640 -0.000 0.000 0.207 200 D C 1.599 177.853 176.300 -0.077 0.000 0.966 200 D CA 0.267 54.208 54.000 -0.098 0.000 0.868 200 D CB 0.388 41.157 40.800 -0.052 0.000 0.943 200 D HN 0.281 nan 8.370 nan 0.000 0.514 201 E N 0.290 120.438 120.200 -0.086 0.000 2.106 201 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 201 E C 1.965 178.535 176.600 -0.051 0.000 0.984 201 E CA 0.381 56.749 56.400 -0.054 0.000 0.806 201 E CB 0.131 29.802 29.700 -0.047 0.000 0.750 201 E HN 0.148 nan 8.360 nan 0.000 0.458 202 I N 0.282 120.798 120.570 -0.089 0.000 2.614 202 I HA -0.166 4.003 4.170 -0.000 0.000 0.258 202 I C 1.780 177.889 176.117 -0.013 0.000 1.189 202 I CA 0.791 62.059 61.300 -0.053 0.000 1.462 202 I CB 0.200 38.153 38.000 -0.077 0.000 1.092 202 I HN -0.094 nan 8.210 nan 0.000 0.442 203 V N 0.510 120.413 119.914 -0.019 0.000 2.759 203 V HA -0.088 4.032 4.120 -0.000 0.000 0.256 203 V C 2.250 178.362 176.094 0.030 0.000 1.080 203 V CA 1.601 63.919 62.300 0.029 0.000 1.101 203 V CB -1.176 30.669 31.823 0.036 0.000 0.698 203 V HN 0.590 nan 8.190 nan 0.000 0.477 204 G N -0.689 108.121 108.800 0.017 0.000 2.985 204 G HA2 0.095 4.055 3.960 -0.000 0.000 0.209 204 G HA3 0.095 4.055 3.960 -0.000 0.000 0.209 204 G C 0.379 175.294 174.900 0.025 0.000 1.165 204 G CA -0.218 44.896 45.100 0.023 0.000 0.776 204 G HN 0.397 nan 8.290 nan 0.000 0.541 205 L N 1.831 123.070 121.223 0.026 0.000 2.361 205 L HA 0.346 4.686 4.340 -0.000 0.000 0.278 205 L C -0.646 176.248 176.870 0.039 0.000 1.113 205 L CA -0.436 54.424 54.840 0.033 0.000 0.849 205 L CB 0.579 42.658 42.059 0.033 0.000 1.155 205 L HN -0.052 nan 8.230 nan 0.000 0.452 206 N N 6.059 124.781 118.700 0.038 0.000 2.362 206 N HA 0.471 5.211 4.740 -0.000 0.000 0.298 206 N C -1.041 174.496 175.510 0.045 0.000 1.048 206 N CA -0.365 52.705 53.050 0.033 0.000 0.858 206 N CB 2.112 40.609 38.487 0.018 0.000 1.218 206 N HN 0.483 nan 8.380 nan 0.000 0.488 207 I N 3.118 123.718 120.570 0.050 0.000 2.362 207 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 207 I C -1.988 174.144 176.117 0.025 0.000 0.994 207 I CA -1.880 59.474 61.300 0.090 0.000 1.158 207 I CB 1.985 40.050 38.000 0.109 0.000 1.315 207 I HN 0.215 nan 8.210 nan 0.000 0.451 208 P HA 0.149 nan 4.420 nan 0.000 0.277 208 P C -0.339 176.948 177.300 -0.022 0.000 1.240 208 P CA -0.315 62.745 63.100 -0.067 0.000 0.798 208 P CB 0.700 32.290 31.700 -0.185 0.000 0.979 209 T N -2.592 111.942 114.554 -0.033 0.000 2.918 209 T HA 0.388 4.738 4.350 -0.000 0.000 0.302 209 T C 1.267 175.965 174.700 -0.003 0.000 1.045 209 T CA 0.308 62.389 62.100 -0.030 0.000 1.114 209 T CB -0.004 68.844 68.868 -0.033 0.000 0.965 209 T HN 0.832 nan 8.240 nan 0.000 0.540 210 G N 1.933 110.740 108.800 0.011 0.000 2.186 210 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.266 210 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.266 210 G C 0.131 175.057 174.900 0.043 0.000 0.982 210 G CA 0.192 45.310 45.100 0.030 0.000 0.670 210 G HN 0.804 nan 8.290 nan 0.000 0.533 211 I N 1.270 121.877 120.570 0.062 0.000 2.328 211 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 211 I C -2.103 174.110 176.117 0.160 0.000 1.012 211 I CA -3.270 58.091 61.300 0.101 0.000 1.195 211 I CB 1.033 39.082 38.000 0.081 0.000 1.350 211 I HN -0.187 nan 8.210 nan 0.000 0.464 212 P HA 0.127 nan 4.420 nan 0.000 0.265 212 P C -0.389 176.909 177.300 -0.004 0.000 1.193 212 P CA -0.048 63.076 63.100 0.041 0.000 0.765 212 P CB 0.781 32.486 31.700 0.008 0.000 0.823 213 L N 3.955 125.114 121.223 -0.106 0.000 2.298 213 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 213 L C 0.359 177.110 176.870 -0.198 0.000 1.013 213 L CA -0.797 53.824 54.840 -0.365 0.000 0.824 213 L CB 0.854 42.634 42.059 -0.465 0.000 1.221 213 L HN 0.336 nan 8.230 nan 0.000 0.418 214 R N 3.806 124.161 120.500 -0.241 0.000 2.312 214 R HA 0.350 4.690 4.340 -0.000 0.000 0.311 214 R C -1.800 174.383 176.300 -0.196 0.000 1.004 214 R CA -0.332 55.691 56.100 -0.129 0.000 0.902 214 R CB 0.991 31.218 30.300 -0.121 0.000 1.073 214 R HN 0.438 nan 8.270 nan 0.000 0.457 215 Y N 2.160 122.418 120.300 -0.071 0.000 2.364 215 Y HA 0.257 4.807 4.550 -0.000 0.000 0.340 215 Y C -0.435 175.455 175.900 -0.016 0.000 0.975 215 Y CA -0.543 57.528 58.100 -0.048 0.000 1.089 215 Y CB 2.002 40.445 38.460 -0.030 0.000 1.192 215 Y HN 0.528 nan 8.280 nan 0.000 0.454 216 D N 5.492 125.952 120.400 0.101 0.000 2.392 216 D HA 0.375 5.014 4.640 -0.000 0.000 0.228 216 D C -0.609 175.750 176.300 0.099 0.000 1.074 216 D CA -0.126 53.918 54.000 0.073 0.000 0.838 216 D CB 1.635 42.446 40.800 0.018 0.000 1.067 216 D HN 0.401 nan 8.370 nan 0.000 0.511 217 L N 1.622 122.903 121.223 0.097 0.000 2.334 217 L HA 0.349 4.689 4.340 -0.000 0.000 0.270 217 L C 0.567 177.469 176.870 0.055 0.000 1.018 217 L CA -1.047 53.846 54.840 0.089 0.000 0.811 217 L CB 1.372 43.490 42.059 0.098 0.000 1.271 217 L HN 0.331 nan 8.230 nan 0.000 0.443 218 D N -1.074 119.352 120.400 0.044 0.000 2.529 218 D HA 0.127 4.767 4.640 -0.000 0.000 0.273 218 D C 1.085 177.399 176.300 0.023 0.000 1.197 218 D CA -0.166 53.851 54.000 0.028 0.000 1.070 218 D CB 0.701 41.513 40.800 0.021 0.000 1.134 218 D HN 0.505 nan 8.370 nan 0.000 0.590 219 S N -0.769 114.939 115.700 0.014 0.000 2.400 219 S HA -0.274 4.196 4.470 -0.000 0.000 0.234 219 S C 1.758 176.362 174.600 0.007 0.000 1.049 219 S CA 1.255 59.460 58.200 0.008 0.000 1.039 219 S CB -1.024 62.179 63.200 0.005 0.000 0.856 219 S HN 0.723 nan 8.310 nan 0.000 0.465 220 A N 0.319 123.145 122.820 0.010 0.000 2.307 220 A HA 0.573 4.893 4.320 -0.000 0.000 0.218 220 A C 1.067 178.662 177.584 0.018 0.000 1.228 220 A CA 0.361 52.404 52.037 0.010 0.000 0.857 220 A CB -0.525 18.478 19.000 0.006 0.000 0.897 220 A HN 0.443 nan 8.150 nan 0.000 0.495 221 M N -1.544 118.073 119.600 0.028 0.000 2.899 221 M HA -0.149 4.331 4.480 -0.000 0.000 0.195 221 M C 0.227 176.553 176.300 0.043 0.000 0.603 221 M CA 0.867 56.199 55.300 0.053 0.000 0.712 221 M CB -2.198 30.449 32.600 0.078 0.000 2.569 221 M HN 0.640 nan 8.290 nan 0.000 0.406 222 R N 1.193 121.709 120.500 0.027 0.000 2.308 222 R HA 0.391 4.731 4.340 -0.000 0.000 0.305 222 R C -2.159 174.171 176.300 0.050 0.000 1.053 222 R CA -1.449 54.661 56.100 0.017 0.000 0.957 222 R CB 0.931 31.234 30.300 0.006 0.000 1.022 222 R HN -0.105 nan 8.270 nan 0.000 0.461 223 P HA -0.051 nan 4.420 nan 0.000 0.265 223 P C 0.249 177.590 177.300 0.067 0.000 1.193 223 P CA 0.317 63.499 63.100 0.137 0.000 0.765 223 P CB 0.581 32.411 31.700 0.216 0.000 0.823 224 L N 2.339 123.593 121.223 0.052 0.000 2.131 224 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 224 L C 0.675 177.544 176.870 -0.002 0.000 1.087 224 L CA 0.995 55.846 54.840 0.019 0.000 0.767 224 L CB -0.171 41.896 42.059 0.013 0.000 0.917 224 L HN 0.150 nan 8.230 nan 0.000 0.441 225 V N 0.718 120.616 119.914 -0.026 0.000 2.334 225 V HA 0.253 4.373 4.120 -0.000 0.000 0.281 225 V C 0.253 176.300 176.094 -0.078 0.000 1.016 225 V CA -0.801 61.462 62.300 -0.063 0.000 0.832 225 V CB 1.256 33.014 31.823 -0.109 0.000 0.999 225 V HN 0.209 nan 8.190 nan 0.000 0.439 226 R N 3.510 123.991 120.500 -0.032 0.000 2.538 226 R HA 0.335 4.675 4.340 -0.000 0.000 0.282 226 R C 1.324 177.594 176.300 -0.050 0.000 1.009 226 R CA 1.447 57.546 56.100 -0.002 0.000 1.063 226 R CB 0.044 30.347 30.300 0.005 0.000 0.945 226 R HN 1.150 nan 8.270 nan 0.000 0.414 227 G N 2.256 111.050 108.800 -0.011 0.000 2.179 227 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.260 227 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.260 227 G C 0.675 175.327 174.900 -0.413 0.000 0.977 227 G CA 0.031 45.093 45.100 -0.063 0.000 0.641 227 G HN 1.494 nan 8.290 nan 0.000 0.533 228 G N -1.753 106.580 108.800 -0.780 0.000 2.697 228 G HA2 0.245 4.205 3.960 -0.000 0.000 0.240 228 G HA3 0.245 4.205 3.960 -0.000 0.000 0.240 228 G C -0.189 174.372 174.900 -0.564 0.000 1.346 228 G CA 0.377 44.814 45.100 -1.106 0.000 0.887 228 G HN 1.692 nan 8.290 nan 0.000 0.569 229 T N 0.659 114.907 114.554 -0.509 0.000 2.890 229 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 229 T C -0.610 173.898 174.700 -0.320 0.000 0.993 229 T CA -0.331 61.590 62.100 -0.299 0.000 0.979 229 T CB 1.113 69.866 68.868 -0.191 0.000 0.967 229 T HN 0.535 nan 8.240 nan 0.000 0.441 230 Y N 2.401 122.620 120.300 -0.134 0.000 2.511 230 Y HA 0.141 4.690 4.550 -0.000 0.000 0.332 230 Y C 1.706 177.511 175.900 -0.158 0.000 1.177 230 Y CA -0.591 57.437 58.100 -0.119 0.000 1.422 230 Y CB 0.394 38.805 38.460 -0.082 0.000 1.271 230 Y HN 0.585 nan 8.280 nan 0.000 0.550 231 L N 1.455 122.634 121.223 -0.074 0.000 2.376 231 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 231 L C 0.405 177.198 176.870 -0.128 0.000 1.133 231 L CA 1.052 55.694 54.840 -0.330 0.000 0.816 231 L CB 0.017 41.763 42.059 -0.521 0.000 0.933 231 L HN 0.627 nan 8.230 nan 0.000 0.449 232 D N -0.877 119.532 120.400 0.016 0.000 2.405 232 D HA 0.188 4.827 4.640 -0.000 0.000 0.264 232 D C -1.967 174.344 176.300 0.018 0.000 1.240 232 D CA -1.540 52.485 54.000 0.042 0.000 0.893 232 D CB 1.492 42.321 40.800 0.049 0.000 1.198 232 D HN -0.159 nan 8.370 nan 0.000 0.514 233 P HA -0.123 nan 4.420 nan 0.000 0.216 233 P C 1.183 178.460 177.300 -0.038 0.000 1.150 233 P CA 0.895 63.997 63.100 0.003 0.000 0.837 233 P CB 0.471 32.185 31.700 0.023 0.000 0.786 234 E N -0.047 120.142 120.200 -0.018 0.000 2.107 234 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 234 E C 1.904 178.478 176.600 -0.043 0.000 0.982 234 E CA 1.028 57.412 56.400 -0.027 0.000 0.809 234 E CB -0.636 29.058 29.700 -0.009 0.000 0.756 234 E HN 0.052 nan 8.360 nan 0.000 0.459 235 A N 1.428 124.226 122.820 -0.037 0.000 1.930 235 A HA -0.016 4.303 4.320 -0.000 0.000 0.217 235 A C 2.452 179.976 177.584 -0.100 0.000 1.175 235 A CA 1.613 53.622 52.037 -0.046 0.000 0.627 235 A CB -0.793 18.195 19.000 -0.021 0.000 0.815 235 A HN 0.439 nan 8.150 nan 0.000 0.443 236 A N 0.129 122.856 122.820 -0.155 0.000 1.908 236 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 236 A C 2.358 179.781 177.584 -0.268 0.000 1.181 236 A CA 1.942 53.776 52.037 -0.339 0.000 0.627 236 A CB -1.058 17.575 19.000 -0.613 0.000 0.818 236 A HN 1.207 nan 8.150 nan 0.000 0.445 237 A N -0.393 122.323 122.820 -0.173 0.000 2.272 237 A HA 0.248 4.568 4.320 -0.000 0.000 0.213 237 A C 2.103 179.636 177.584 -0.085 0.000 1.183 237 A CA 1.455 53.423 52.037 -0.115 0.000 0.719 237 A CB -0.855 18.103 19.000 -0.070 0.000 0.771 237 A HN 1.066 nan 8.150 nan 0.000 0.484 238 A N -0.857 121.911 122.820 -0.088 0.000 2.070 238 A HA 0.368 4.688 4.320 -0.000 0.000 0.220 238 A C 1.751 179.305 177.584 -0.049 0.000 1.159 238 A CA 1.537 53.540 52.037 -0.057 0.000 0.656 238 A CB -1.052 17.918 19.000 -0.051 0.000 0.800 238 A HN 2.178 nan 8.150 nan 0.000 0.453 239 G N 0.000 108.761 108.800 -0.065 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925