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 3iqf_1_F DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.688 174.700 -0.019 0.000 1.109 2 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 3 V N 2.127 122.019 119.914 -0.037 0.000 2.347 3 V HA 0.733 4.856 4.120 0.005 0.000 0.280 3 V C 0.646 176.703 176.094 -0.062 0.000 1.021 3 V CA -0.761 61.505 62.300 -0.057 0.000 0.847 3 V CB 1.103 32.880 31.823 -0.077 0.000 0.990 3 V HN 1.178 nan 8.190 nan 0.000 0.444 4 A N 5.812 128.612 122.820 -0.035 0.000 2.388 4 A HA 0.601 4.924 4.320 0.005 0.000 0.257 4 A C 0.108 177.647 177.584 -0.074 0.000 1.095 4 A CA -0.229 51.804 52.037 -0.007 0.000 0.791 4 A CB 0.321 19.386 19.000 0.109 0.000 1.029 4 A HN 0.811 nan 8.150 nan 0.000 0.489 5 K N 0.559 120.876 120.400 -0.139 0.000 2.324 5 K HA 0.698 5.021 4.320 0.005 0.000 0.253 5 K C -0.765 175.695 176.600 -0.234 0.000 0.932 5 K CA -0.366 55.793 56.287 -0.213 0.000 0.799 5 K CB 2.399 34.539 32.500 -0.599 0.000 1.154 5 K HN 0.871 nan 8.250 nan 0.000 0.425 6 A N 3.074 125.894 122.820 0.000 0.000 2.549 6 A HA 0.658 4.981 4.320 0.005 0.000 0.297 6 A C -1.166 176.397 177.584 -0.034 0.000 1.061 6 A CA -0.773 51.030 52.037 -0.391 0.000 0.690 6 A CB 0.943 19.303 19.000 -1.067 0.000 1.287 6 A HN 0.673 nan 8.150 nan 0.000 0.402 7 I N 1.185 121.606 120.570 -0.249 0.000 2.377 7 I HA 0.432 4.605 4.170 0.005 0.000 0.293 7 I C -1.236 174.657 176.117 -0.374 0.000 0.987 7 I CA -0.294 60.909 61.300 -0.161 0.000 1.185 7 I CB 1.405 39.338 38.000 -0.111 0.000 1.341 7 I HN 0.531 nan 8.210 nan 0.000 0.455 8 F N 6.205 126.062 119.950 -0.155 0.000 2.436 8 F HA 0.546 5.076 4.527 0.005 0.000 0.340 8 F C 0.118 175.849 175.800 -0.115 0.000 1.113 8 F CA -0.516 57.388 58.000 -0.160 0.000 1.022 8 F CB 1.340 40.190 39.000 -0.249 0.000 1.128 8 F HN 0.164 nan 8.300 nan 0.000 0.466 9 I N 3.835 124.434 120.570 0.048 0.000 2.406 9 I HA 0.367 4.540 4.170 0.005 0.000 0.290 9 I C -0.773 175.253 176.117 -0.151 0.000 0.999 9 I CA -0.743 60.556 61.300 -0.002 0.000 1.124 9 I CB 1.565 39.625 38.000 0.100 0.000 1.289 9 I HN 0.458 nan 8.210 nan 0.000 0.441 10 K N 5.912 126.237 120.400 -0.126 0.000 2.425 10 K HA 0.621 4.944 4.320 0.005 0.000 0.259 10 K C -1.536 174.983 176.600 -0.135 0.000 0.978 10 K CA -0.497 55.686 56.287 -0.173 0.000 0.883 10 K CB 1.786 34.228 32.500 -0.097 0.000 1.110 10 K HN 0.540 nan 8.250 nan 0.000 0.436 11 C N 2.387 121.574 119.300 -0.188 0.000 2.397 11 C HA 0.789 5.252 4.460 0.005 0.000 0.325 11 C C 0.720 175.704 174.990 -0.010 0.000 1.201 11 C CA -0.413 58.584 59.018 -0.034 0.000 1.377 11 C CB 0.317 28.116 27.740 0.098 0.000 2.038 11 C HN 1.124 nan 8.230 nan 0.000 0.457 12 G N 3.917 112.726 108.800 0.014 0.000 2.725 12 G HA2 -0.037 3.926 3.960 0.005 0.000 0.220 12 G HA3 -0.037 3.926 3.960 0.005 0.000 0.220 12 G C -1.088 173.819 174.900 0.011 0.000 1.357 12 G CA -0.239 44.878 45.100 0.027 0.000 0.866 12 G HN 0.945 nan 8.290 nan 0.000 0.548 13 N N -1.334 117.384 118.700 0.029 0.000 2.336 13 N HA 0.713 5.456 4.740 0.005 0.000 0.290 13 N C -1.098 174.448 175.510 0.061 0.000 1.058 13 N CA -0.683 52.387 53.050 0.034 0.000 0.865 13 N CB 1.475 39.985 38.487 0.038 0.000 1.581 13 N HN 0.626 nan 8.380 nan 0.000 0.480 14 L N 1.259 122.522 121.223 0.067 0.000 2.333 14 L HA 0.626 4.969 4.340 0.005 0.000 0.263 14 L C 1.706 178.649 176.870 0.123 0.000 1.014 14 L CA -0.443 54.460 54.840 0.104 0.000 0.820 14 L CB 1.559 43.682 42.059 0.106 0.000 1.352 14 L HN 0.781 nan 8.230 nan 0.000 0.421 15 G N 0.021 108.918 108.800 0.161 0.000 2.469 15 G HA2 -0.228 3.735 3.960 0.005 0.000 0.219 15 G HA3 -0.228 3.735 3.960 0.005 0.000 0.219 15 G C 1.040 176.120 174.900 0.300 0.000 1.150 15 G CA 1.574 46.805 45.100 0.218 0.000 0.763 15 G HN 0.640 nan 8.290 nan 0.000 0.561 16 T N 1.147 115.877 114.554 0.294 0.000 2.812 16 T HA -0.115 4.238 4.350 0.005 0.000 0.264 16 T C 2.892 177.645 174.700 0.087 0.000 1.042 16 T CA 1.835 64.111 62.100 0.293 0.000 1.140 16 T CB -0.334 68.710 68.868 0.293 0.000 0.870 16 T HN 0.534 nan 8.240 nan 0.000 0.445 17 S N 1.289 117.032 115.700 0.072 0.000 2.428 17 S HA 0.015 4.488 4.470 0.005 0.000 0.230 17 S C 2.126 176.690 174.600 -0.060 0.000 1.014 17 S CA 0.690 58.894 58.200 0.007 0.000 0.957 17 S CB -0.559 62.637 63.200 -0.006 0.000 0.784 17 S HN 0.388 nan 8.310 nan 0.000 0.499 18 M N -0.023 119.556 119.600 -0.035 0.000 2.159 18 M HA 0.092 4.575 4.480 0.005 0.000 0.263 18 M C 1.752 177.965 176.300 -0.144 0.000 1.063 18 M CA 1.419 56.681 55.300 -0.063 0.000 1.110 18 M CB -0.101 32.499 32.600 -0.000 0.000 1.374 18 M HN 0.302 nan 8.290 nan 0.000 0.411 19 M N -0.437 119.037 119.600 -0.210 0.000 2.414 19 M HA 0.054 4.537 4.480 0.005 0.000 0.251 19 M C 1.918 177.964 176.300 -0.424 0.000 1.116 19 M CA 0.419 55.503 55.300 -0.360 0.000 1.056 19 M CB -0.266 31.951 32.600 -0.638 0.000 1.388 19 M HN 0.468 nan 8.290 nan 0.000 0.487 20 M N 0.487 119.865 119.600 -0.370 0.000 2.082 20 M HA -0.214 4.269 4.480 0.005 0.000 0.258 20 M C 1.368 177.310 176.300 -0.597 0.000 1.069 20 M CA 2.259 57.344 55.300 -0.358 0.000 1.102 20 M CB -1.304 31.198 32.600 -0.164 0.000 1.336 20 M HN 0.123 nan 8.290 nan 0.000 0.404 21 D N 1.030 120.850 120.400 -0.968 0.000 2.117 21 D HA -0.176 4.467 4.640 0.005 0.000 0.198 21 D C 1.951 177.926 176.300 -0.541 0.000 0.982 21 D CA 1.604 54.830 54.000 -1.290 0.000 0.828 21 D CB -0.624 39.186 40.800 -1.649 0.000 0.967 21 D HN 0.541 nan 8.370 nan 0.000 0.464 22 M N 0.141 119.516 119.600 -0.375 0.000 2.296 22 M HA 0.019 4.502 4.480 0.005 0.000 0.265 22 M C 2.406 178.630 176.300 -0.126 0.000 1.064 22 M CA 0.711 55.896 55.300 -0.192 0.000 1.109 22 M CB -0.204 32.291 32.600 -0.175 0.000 1.396 22 M HN -0.042 nan 8.290 nan 0.000 0.430 23 L N 0.135 121.253 121.223 -0.175 0.000 2.353 23 L HA -0.160 4.183 4.340 0.005 0.000 0.220 23 L C 1.941 178.863 176.870 0.087 0.000 1.133 23 L CA 0.724 55.523 54.840 -0.067 0.000 0.798 23 L CB -0.537 41.446 42.059 -0.127 0.000 0.922 23 L HN 0.382 nan 8.230 nan 0.000 0.445 24 L N -1.339 119.903 121.223 0.032 0.000 2.529 24 L HA 0.106 4.449 4.340 0.005 0.000 0.223 24 L C 0.241 177.033 176.870 -0.130 0.000 1.113 24 L CA 0.261 55.135 54.840 0.056 0.000 0.861 24 L CB 0.030 42.178 42.059 0.148 0.000 1.012 24 L HN 0.110 nan 8.230 nan 0.000 0.461 25 D N 0.164 120.556 120.400 -0.013 0.000 3.118 25 D HA -0.018 4.625 4.640 0.005 0.000 0.286 25 D C 1.279 177.589 176.300 0.016 0.000 1.255 25 D CA 0.023 53.997 54.000 -0.043 0.000 0.748 25 D CB 0.536 41.313 40.800 -0.037 0.000 1.332 25 D HN 0.128 nan 8.370 nan 0.000 0.575 26 E N 0.599 120.845 120.200 0.076 0.000 2.265 26 E HA -0.166 4.187 4.350 0.005 0.000 0.196 26 E C 0.724 177.343 176.600 0.033 0.000 0.996 26 E CA 0.744 57.178 56.400 0.057 0.000 0.832 26 E CB 0.082 29.835 29.700 0.088 0.000 0.756 26 E HN 0.370 nan 8.360 nan 0.000 0.491 27 R N -0.290 120.230 120.500 0.033 0.000 2.543 27 R HA 0.388 4.731 4.340 0.005 0.000 0.323 27 R C 0.489 176.788 176.300 -0.002 0.000 1.002 27 R CA 0.355 56.464 56.100 0.015 0.000 1.106 27 R CB 0.690 31.002 30.300 0.020 0.000 1.280 27 R HN 0.212 nan 8.270 nan 0.000 0.549 28 A N 2.390 125.202 122.820 -0.012 0.000 2.826 28 A HA -0.223 4.100 4.320 0.005 0.000 0.274 28 A C 0.574 178.136 177.584 -0.037 0.000 1.443 28 A CA 1.655 53.673 52.037 -0.032 0.000 0.833 28 A CB -1.655 17.327 19.000 -0.030 0.000 1.023 28 A HN 0.613 nan 8.150 nan 0.000 0.600 29 D N -1.465 118.919 120.400 -0.027 0.000 2.431 29 D HA 0.167 4.810 4.640 0.005 0.000 0.213 29 D C 0.509 176.789 176.300 -0.033 0.000 1.130 29 D CA -0.143 53.842 54.000 -0.024 0.000 0.834 29 D CB -0.100 40.696 40.800 -0.007 0.000 0.985 29 D HN 0.611 nan 8.370 nan 0.000 0.504 30 R N 0.809 121.274 120.500 -0.058 0.000 2.401 30 R HA 0.216 4.559 4.340 0.005 0.000 0.299 30 R C 0.371 176.618 176.300 -0.088 0.000 1.064 30 R CA 0.116 56.170 56.100 -0.076 0.000 1.000 30 R CB 0.873 31.094 30.300 -0.133 0.000 0.973 30 R HN 0.158 nan 8.270 nan 0.000 0.438 31 E N 0.994 121.157 120.200 -0.063 0.000 2.474 31 E HA -0.073 4.280 4.350 0.005 0.000 0.195 31 E C 0.153 176.713 176.600 -0.067 0.000 1.039 31 E CA 0.253 56.617 56.400 -0.060 0.000 0.881 31 E CB 0.430 30.108 29.700 -0.036 0.000 0.970 31 E HN 0.570 nan 8.360 nan 0.000 0.486 32 D N 0.207 120.563 120.400 -0.073 0.000 2.402 32 D HA -0.003 4.640 4.640 0.005 0.000 0.216 32 D C 0.275 176.519 176.300 -0.093 0.000 1.128 32 D CA -0.055 53.909 54.000 -0.059 0.000 0.833 32 D CB 0.273 41.060 40.800 -0.021 0.000 0.971 32 D HN 0.005 nan 8.370 nan 0.000 0.503 33 V N -3.428 116.379 119.914 -0.179 0.000 3.049 33 V HA 0.737 4.860 4.120 0.005 0.000 0.309 33 V C -1.255 174.589 176.094 -0.417 0.000 1.148 33 V CA -0.964 61.143 62.300 -0.321 0.000 0.990 33 V CB 2.408 33.925 31.823 -0.511 0.000 1.039 33 V HN 0.010 nan 8.190 nan 0.000 0.430 34 E N 1.902 121.851 120.200 -0.418 0.000 2.278 34 E HA 0.660 5.013 4.350 0.005 0.000 0.272 34 E C -2.000 174.586 176.600 -0.022 0.000 0.890 34 E CA -0.535 55.723 56.400 -0.236 0.000 0.770 34 E CB 2.135 31.855 29.700 0.033 0.000 1.212 34 E HN 0.718 nan 8.360 nan 0.000 0.415 35 F N 2.195 122.241 119.950 0.161 0.000 2.561 35 F HA 0.641 5.171 4.527 0.005 0.000 0.321 35 F C 0.443 176.200 175.800 -0.072 0.000 1.065 35 F CA -1.320 56.763 58.000 0.139 0.000 0.934 35 F CB 1.606 40.688 39.000 0.136 0.000 1.215 35 F HN 0.097 nan 8.300 nan 0.000 0.471 36 R N 1.377 121.901 120.500 0.040 0.000 2.670 36 R HA 0.708 5.051 4.340 0.005 0.000 0.289 36 R C -1.517 174.782 176.300 -0.002 0.000 0.965 36 R CA -0.981 55.013 56.100 -0.178 0.000 0.899 36 R CB 2.313 32.286 30.300 -0.545 0.000 1.173 36 R HN 0.426 nan 8.270 nan 0.000 0.456 37 V N 2.896 122.791 119.914 -0.032 0.000 2.531 37 V HA 0.533 4.656 4.120 0.005 0.000 0.301 37 V C -0.120 175.952 176.094 -0.036 0.000 1.034 37 V CA -0.836 61.462 62.300 -0.002 0.000 0.865 37 V CB 1.951 33.748 31.823 -0.044 0.000 0.995 37 V HN 0.617 nan 8.190 nan 0.000 0.424 38 V N 1.691 121.592 119.914 -0.021 0.000 3.078 38 V HA 1.163 5.286 4.120 0.005 0.000 0.311 38 V C -0.044 176.041 176.094 -0.014 0.000 1.138 38 V CA 0.021 62.305 62.300 -0.026 0.000 1.007 38 V CB 1.738 33.545 31.823 -0.028 0.000 1.045 38 V HN 1.321 nan 8.190 nan 0.000 0.432 39 G N 0.868 109.661 108.800 -0.011 0.000 2.342 39 G HA2 0.535 4.498 3.960 0.005 0.000 0.297 39 G HA3 0.535 4.498 3.960 0.005 0.000 0.297 39 G C -0.206 174.696 174.900 0.003 0.000 1.313 39 G CA 0.223 45.321 45.100 -0.003 0.000 0.830 39 G HN 1.773 nan 8.290 nan 0.000 0.506 40 T N -2.302 112.259 114.554 0.011 0.000 3.296 40 T HA 0.576 4.929 4.350 0.005 0.000 0.285 40 T C 0.923 175.629 174.700 0.011 0.000 1.014 40 T CA 1.080 63.190 62.100 0.016 0.000 0.920 40 T CB -0.017 68.870 68.868 0.032 0.000 1.143 40 T HN 2.208 nan 8.240 nan 0.000 0.522 41 S N 1.164 116.864 115.700 0.001 0.000 3.790 41 S HA -0.291 4.182 4.470 0.005 0.000 0.628 41 S C 1.435 176.038 174.600 0.006 0.000 2.348 41 S CA 1.826 60.026 58.200 -0.001 0.000 3.927 41 S CB -1.429 61.772 63.200 0.001 0.000 0.236 41 S HN 1.507 nan 8.310 nan 0.000 0.953 42 V N 0.427 120.347 119.914 0.011 0.000 3.217 42 V HA 0.312 4.435 4.120 0.005 0.000 0.264 42 V C 0.923 177.034 176.094 0.029 0.000 1.135 42 V CA 1.675 63.986 62.300 0.018 0.000 1.142 42 V CB -0.750 31.084 31.823 0.018 0.000 0.754 42 V HN 0.497 nan 8.190 nan 0.000 0.484 43 K N 2.116 122.534 120.400 0.029 0.000 2.322 43 K HA 0.489 4.812 4.320 0.005 0.000 0.283 43 K C 0.252 176.884 176.600 0.054 0.000 1.042 43 K CA 0.238 56.547 56.287 0.038 0.000 0.958 43 K CB 1.101 33.620 32.500 0.032 0.000 0.984 43 K HN 0.595 nan 8.250 nan 0.000 0.473 44 M N 0.032 119.670 119.600 0.064 0.000 2.848 44 M HA 0.113 4.596 4.480 0.005 0.000 0.420 44 M C -0.430 175.914 176.300 0.074 0.000 1.304 44 M CA -0.744 54.610 55.300 0.089 0.000 0.844 44 M CB 0.367 33.032 32.600 0.109 0.000 1.451 44 M HN 0.353 nan 8.290 nan 0.000 0.511 45 D N 1.014 121.446 120.400 0.054 0.000 2.378 45 D HA 0.125 4.768 4.640 0.005 0.000 0.238 45 D C -2.027 174.296 176.300 0.038 0.000 1.180 45 D CA -0.916 53.108 54.000 0.040 0.000 0.895 45 D CB 0.682 41.501 40.800 0.031 0.000 1.192 45 D HN -0.014 nan 8.370 nan 0.000 0.438 46 P HA -0.182 nan 4.420 nan 0.000 0.216 46 P C 0.968 178.280 177.300 0.019 0.000 1.150 46 P CA 1.614 64.723 63.100 0.016 0.000 0.843 46 P CB 0.180 31.884 31.700 0.006 0.000 0.787 47 E N -1.144 119.068 120.200 0.020 0.000 2.031 47 E HA -0.154 4.199 4.350 0.005 0.000 0.193 47 E C 2.155 178.772 176.600 0.028 0.000 0.994 47 E CA 1.300 57.712 56.400 0.020 0.000 0.800 47 E CB -1.420 28.291 29.700 0.018 0.000 0.752 47 E HN 0.224 nan 8.360 nan 0.000 0.447 48 C N 0.180 119.501 119.300 0.034 0.000 2.429 48 C HA -0.068 4.395 4.460 0.005 0.000 0.277 48 C C 2.703 177.729 174.990 0.060 0.000 1.262 48 C CA 0.400 59.444 59.018 0.043 0.000 1.733 48 C CB -0.681 27.087 27.740 0.045 0.000 2.010 48 C HN 0.240 nan 8.230 nan 0.000 0.483 49 V N 0.607 120.564 119.914 0.071 0.000 2.358 49 V HA -0.221 3.902 4.120 0.005 0.000 0.246 49 V C 2.446 178.581 176.094 0.069 0.000 1.047 49 V CA 2.234 64.595 62.300 0.101 0.000 1.035 49 V CB -0.700 31.179 31.823 0.093 0.000 0.658 49 V HN 0.615 nan 8.190 nan 0.000 0.452 50 E N 0.240 120.463 120.200 0.038 0.000 2.058 50 E HA -0.251 4.102 4.350 0.005 0.000 0.194 50 E C 2.252 178.873 176.600 0.035 0.000 0.997 50 E CA 1.487 57.903 56.400 0.027 0.000 0.801 50 E CB -0.270 29.440 29.700 0.018 0.000 0.746 50 E HN 0.564 nan 8.360 nan 0.000 0.450 51 A N 1.168 124.010 122.820 0.036 0.000 1.883 51 A HA -0.181 4.142 4.320 0.005 0.000 0.217 51 A C 2.415 180.022 177.584 0.039 0.000 1.186 51 A CA 2.091 54.147 52.037 0.032 0.000 0.624 51 A CB -0.954 18.062 19.000 0.028 0.000 0.822 51 A HN 0.439 nan 8.150 nan 0.000 0.444 52 A N -0.663 122.191 122.820 0.057 0.000 1.877 52 A HA -0.035 4.288 4.320 0.005 0.000 0.216 52 A C 2.246 179.873 177.584 0.072 0.000 1.186 52 A CA 1.929 54.007 52.037 0.068 0.000 0.620 52 A CB -1.034 18.032 19.000 0.109 0.000 0.822 52 A HN 0.445 nan 8.150 nan 0.000 0.443 53 V N -0.254 119.711 119.914 0.085 0.000 2.407 53 V HA -0.254 3.869 4.120 0.005 0.000 0.248 53 V C 2.479 178.600 176.094 0.046 0.000 1.055 53 V CA 2.348 64.692 62.300 0.074 0.000 1.049 53 V CB -0.748 31.110 31.823 0.058 0.000 0.662 53 V HN 0.717 nan 8.190 nan 0.000 0.455 54 E N -0.292 119.932 120.200 0.039 0.000 2.058 54 E HA -0.243 4.110 4.350 0.005 0.000 0.194 54 E C 2.298 178.911 176.600 0.022 0.000 0.997 54 E CA 1.692 58.111 56.400 0.031 0.000 0.801 54 E CB -0.194 29.522 29.700 0.027 0.000 0.746 54 E HN 0.481 nan 8.360 nan 0.000 0.450 55 M N -0.173 119.437 119.600 0.017 0.000 2.082 55 M HA -0.261 4.222 4.480 0.005 0.000 0.258 55 M C 2.404 178.699 176.300 -0.009 0.000 1.069 55 M CA 1.709 57.011 55.300 0.003 0.000 1.102 55 M CB -0.349 32.251 32.600 0.001 0.000 1.336 55 M HN 0.257 nan 8.290 nan 0.000 0.404 56 A N 0.367 123.184 122.820 -0.005 0.000 1.883 56 A HA -0.162 4.161 4.320 0.005 0.000 0.217 56 A C 2.043 179.597 177.584 -0.049 0.000 1.186 56 A CA 1.538 53.556 52.037 -0.032 0.000 0.624 56 A CB -0.978 18.012 19.000 -0.016 0.000 0.822 56 A HN 0.487 nan 8.150 nan 0.000 0.444 57 L N -0.719 120.496 121.223 -0.013 0.000 2.093 57 L HA -0.163 4.180 4.340 0.005 0.000 0.208 57 L C 2.112 178.999 176.870 0.029 0.000 1.085 57 L CA 1.227 56.074 54.840 0.012 0.000 0.755 57 L CB -0.682 41.419 42.059 0.071 0.000 0.904 57 L HN 0.294 nan 8.230 nan 0.000 0.435 58 D N 0.458 120.872 120.400 0.022 0.000 2.084 58 D HA -0.174 4.469 4.640 0.005 0.000 0.194 58 D C 2.138 178.450 176.300 0.020 0.000 0.990 58 D CA 1.334 55.349 54.000 0.025 0.000 0.826 58 D CB -0.148 40.661 40.800 0.015 0.000 0.971 58 D HN 0.140 nan 8.370 nan 0.000 0.453 59 I N 1.272 121.840 120.570 -0.004 0.000 2.264 59 I HA -0.230 3.943 4.170 0.005 0.000 0.248 59 I C 2.336 178.483 176.117 0.049 0.000 1.111 59 I CA 0.901 62.197 61.300 -0.007 0.000 1.382 59 I CB -0.459 37.496 38.000 -0.074 0.000 1.060 59 I HN -0.075 nan 8.210 nan 0.000 0.418 60 A N -0.093 122.727 122.820 0.000 0.000 1.972 60 A HA -0.220 4.103 4.320 0.005 0.000 0.219 60 A C 2.192 179.827 177.584 0.084 0.000 1.169 60 A CA 1.570 53.581 52.037 -0.044 0.000 0.635 60 A CB -0.614 18.133 19.000 -0.421 0.000 0.810 60 A HN 0.526 nan 8.150 nan 0.000 0.446 61 E N -0.089 120.175 120.200 0.107 0.000 2.070 61 E HA -0.219 4.134 4.350 0.005 0.000 0.197 61 E C 1.087 177.750 176.600 0.103 0.000 1.004 61 E CA 1.425 57.898 56.400 0.122 0.000 0.805 61 E CB -0.234 29.519 29.700 0.088 0.000 0.744 61 E HN 0.572 nan 8.360 nan 0.000 0.451 62 D N -0.569 119.892 120.400 0.100 0.000 2.301 62 D HA -0.023 4.620 4.640 0.005 0.000 0.206 62 D C 1.517 177.903 176.300 0.143 0.000 0.979 62 D CA 0.252 54.312 54.000 0.099 0.000 0.874 62 D CB -0.059 40.791 40.800 0.083 0.000 0.968 62 D HN 0.040 nan 8.370 nan 0.000 0.510 63 F N 1.741 121.680 119.950 -0.019 0.000 2.293 63 F HA 0.024 4.554 4.527 0.005 0.000 0.297 63 F C 0.278 176.064 175.800 -0.025 0.000 1.089 63 F CA 0.752 58.732 58.000 -0.034 0.000 1.377 63 F CB 0.102 39.065 39.000 -0.062 0.000 1.051 63 F HN -0.182 nan 8.300 nan 0.000 0.511 64 E N 1.034 121.210 120.200 -0.041 0.000 2.240 64 E HA -0.195 4.158 4.350 0.005 0.000 0.194 64 E C -2.339 174.134 176.600 -0.211 0.000 1.385 64 E CA -0.004 56.364 56.400 -0.054 0.000 0.686 64 E CB -1.515 28.158 29.700 -0.045 0.000 1.125 64 E HN 0.255 nan 8.360 nan 0.000 0.359 65 P HA -0.002 nan 4.420 nan 0.000 0.275 65 P C 0.184 177.450 177.300 -0.056 0.000 1.228 65 P CA -0.055 62.901 63.100 -0.241 0.000 0.786 65 P CB 0.754 32.340 31.700 -0.192 0.000 0.927 66 D N 0.908 121.253 120.400 -0.092 0.000 2.194 66 D HA 0.019 4.662 4.640 0.005 0.000 0.204 66 D C 0.690 177.137 176.300 0.246 0.000 0.964 66 D CA 1.535 55.587 54.000 0.086 0.000 0.846 66 D CB 0.048 40.923 40.800 0.125 0.000 0.962 66 D HN 0.480 nan 8.370 nan 0.000 0.490 67 F N -1.160 118.825 119.950 0.058 0.000 2.741 67 F HA 0.561 5.091 4.527 0.005 0.000 0.313 67 F C -1.634 174.139 175.800 -0.045 0.000 1.153 67 F CA -1.379 56.650 58.000 0.048 0.000 0.931 67 F CB 1.077 40.107 39.000 0.050 0.000 1.335 67 F HN -0.393 nan 8.300 nan 0.000 0.460 68 I N 2.295 122.977 120.570 0.186 0.000 2.545 68 I HA 0.595 4.768 4.170 0.005 0.000 0.292 68 I C -1.227 174.951 176.117 0.102 0.000 1.040 68 I CA -1.295 60.002 61.300 -0.005 0.000 1.068 68 I CB 2.245 40.245 38.000 0.000 0.000 1.251 68 I HN 0.504 nan 8.210 nan 0.000 0.424 69 V N 5.866 125.727 119.914 -0.088 0.000 2.448 69 V HA 0.306 4.429 4.120 0.005 0.000 0.295 69 V C -1.063 175.089 176.094 0.096 0.000 1.025 69 V CA -0.764 61.548 62.300 0.020 0.000 0.859 69 V CB 1.651 33.367 31.823 -0.179 0.000 0.988 69 V HN 0.514 nan 8.190 nan 0.000 0.431 70 Y N 3.289 123.640 120.300 0.086 0.000 2.331 70 Y HA 0.769 5.322 4.550 0.005 0.000 0.338 70 Y C 0.328 176.302 175.900 0.124 0.000 0.992 70 Y CA -0.430 57.723 58.100 0.089 0.000 1.121 70 Y CB 1.715 40.220 38.460 0.075 0.000 1.184 70 Y HN 0.713 nan 8.280 nan 0.000 0.469 71 G N 2.672 111.159 108.800 -0.522 0.000 2.617 71 G HA2 0.655 4.618 3.960 0.005 0.000 0.306 71 G HA3 0.655 4.618 3.960 0.005 0.000 0.306 71 G C -0.859 173.814 174.900 -0.379 0.000 1.360 71 G CA -0.380 44.572 45.100 -0.247 0.000 0.983 71 G HN 1.200 nan 8.290 nan 0.000 0.496 72 G N 1.436 110.172 108.800 -0.106 0.000 2.324 72 G HA2 0.567 4.530 3.960 0.005 0.000 0.293 72 G HA3 0.567 4.530 3.960 0.005 0.000 0.293 72 G C -3.455 171.500 174.900 0.092 0.000 1.297 72 G CA -0.691 44.394 45.100 -0.025 0.000 0.853 72 G HN 0.604 nan 8.290 nan 0.000 0.535 73 P HA 0.245 nan 4.420 nan 0.000 0.272 73 P C 0.146 177.519 177.300 0.122 0.000 1.223 73 P CA -0.047 63.117 63.100 0.107 0.000 0.784 73 P CB 0.480 32.237 31.700 0.095 0.000 0.923 74 N N 2.112 120.871 118.700 0.098 0.000 2.584 74 N HA -0.155 4.588 4.740 0.005 0.000 0.291 74 N C -1.649 173.906 175.510 0.076 0.000 1.203 74 N CA 0.073 53.166 53.050 0.072 0.000 0.735 74 N CB -0.922 37.593 38.487 0.048 0.000 0.936 74 N HN 0.262 nan 8.380 nan 0.000 0.549 75 P HA -0.120 nan 4.420 nan 0.000 0.220 75 P C 0.899 178.203 177.300 0.007 0.000 1.144 75 P CA 1.941 65.075 63.100 0.057 0.000 0.800 75 P CB 0.060 31.789 31.700 0.049 0.000 0.772 76 A N -1.181 121.637 122.820 -0.003 0.000 2.169 76 A HA 0.340 4.663 4.320 0.005 0.000 0.212 76 A C 1.319 178.890 177.584 -0.023 0.000 1.153 76 A CA 0.501 52.525 52.037 -0.022 0.000 0.756 76 A CB -0.879 18.102 19.000 -0.031 0.000 0.813 76 A HN 0.241 nan 8.150 nan 0.000 0.471 77 A N 0.183 122.997 122.820 -0.009 0.000 2.346 77 A HA 0.505 4.828 4.320 0.005 0.000 0.252 77 A C -1.052 176.525 177.584 -0.013 0.000 1.089 77 A CA -0.940 51.090 52.037 -0.013 0.000 0.797 77 A CB -0.053 18.951 19.000 0.006 0.000 1.047 77 A HN 0.144 nan 8.150 nan 0.000 0.494 78 P HA -0.130 nan 4.420 nan 0.000 0.215 78 P C 1.670 178.962 177.300 -0.012 0.000 1.157 78 P CA 2.048 65.139 63.100 -0.015 0.000 0.868 78 P CB 0.011 31.704 31.700 -0.011 0.000 0.788 79 G N 0.420 109.224 108.800 0.006 0.000 2.484 79 G HA2 -0.185 3.778 3.960 0.005 0.000 0.215 79 G HA3 -0.185 3.778 3.960 0.005 0.000 0.215 79 G C -0.757 174.126 174.900 -0.027 0.000 1.219 79 G CA 1.146 46.255 45.100 0.015 0.000 0.791 79 G HN 0.248 nan 8.290 nan 0.000 0.550 80 P HA -0.058 nan 4.420 nan 0.000 0.217 80 P C 2.190 179.383 177.300 -0.179 0.000 1.148 80 P CA 1.688 64.710 63.100 -0.131 0.000 0.828 80 P CB -0.096 31.623 31.700 0.032 0.000 0.783 81 S N -0.328 115.318 115.700 -0.090 0.000 2.382 81 S HA -0.172 4.301 4.470 0.005 0.000 0.228 81 S C 1.896 176.443 174.600 -0.090 0.000 1.027 81 S CA 1.519 59.672 58.200 -0.079 0.000 0.991 81 S CB -0.584 62.588 63.200 -0.047 0.000 0.823 81 S HN 0.160 nan 8.310 nan 0.000 0.469 82 K N 2.363 122.711 120.400 -0.086 0.000 2.097 82 K HA 0.123 4.446 4.320 0.005 0.000 0.205 82 K C 1.989 178.520 176.600 -0.114 0.000 1.050 82 K CA 1.296 57.539 56.287 -0.074 0.000 0.938 82 K CB -0.710 31.762 32.500 -0.046 0.000 0.718 82 K HN 0.213 nan 8.250 nan 0.000 0.442 83 A N 1.025 123.713 122.820 -0.219 0.000 1.902 83 A HA -0.162 4.161 4.320 0.005 0.000 0.217 83 A C 2.160 179.603 177.584 -0.235 0.000 1.181 83 A CA 1.692 53.535 52.037 -0.324 0.000 0.623 83 A CB -0.519 17.961 19.000 -0.867 0.000 0.818 83 A HN 0.359 nan 8.150 nan 0.000 0.443 84 R N -0.739 119.629 120.500 -0.220 0.000 2.091 84 R HA -0.171 4.172 4.340 0.005 0.000 0.238 84 R C 2.340 178.609 176.300 -0.052 0.000 1.136 84 R CA 1.595 57.630 56.100 -0.107 0.000 0.959 84 R CB -0.306 29.947 30.300 -0.078 0.000 0.856 84 R HN 0.823 nan 8.270 nan 0.000 0.437 85 E N 0.770 120.938 120.200 -0.055 0.000 2.031 85 E HA -0.207 4.146 4.350 0.005 0.000 0.193 85 E C 2.024 178.616 176.600 -0.013 0.000 0.994 85 E CA 1.264 57.648 56.400 -0.028 0.000 0.800 85 E CB 0.020 29.703 29.700 -0.028 0.000 0.752 85 E HN 0.234 nan 8.360 nan 0.000 0.447 86 M N 0.336 119.924 119.600 -0.019 0.000 2.086 86 M HA -0.179 4.304 4.480 0.005 0.000 0.261 86 M C 2.404 178.722 176.300 0.030 0.000 1.067 86 M CA 1.395 56.699 55.300 0.006 0.000 1.116 86 M CB -0.199 32.402 32.600 0.002 0.000 1.348 86 M HN 0.205 nan 8.290 nan 0.000 0.407 87 L N -0.530 120.707 121.223 0.025 0.000 2.109 87 L HA -0.095 4.248 4.340 0.005 0.000 0.207 87 L C 2.836 179.745 176.870 0.066 0.000 1.086 87 L CA 0.858 55.738 54.840 0.066 0.000 0.760 87 L CB -0.851 41.248 42.059 0.066 0.000 0.910 87 L HN 0.286 nan 8.230 nan 0.000 0.437 88 A N -0.207 122.635 122.820 0.037 0.000 1.902 88 A HA -0.239 4.084 4.320 0.005 0.000 0.217 88 A C 1.963 179.563 177.584 0.026 0.000 1.181 88 A CA 1.940 53.997 52.037 0.032 0.000 0.623 88 A CB -0.477 18.535 19.000 0.020 0.000 0.818 88 A HN 0.336 nan 8.150 nan 0.000 0.443 89 D N 0.209 120.623 120.400 0.023 0.000 2.178 89 D HA -0.044 4.599 4.640 0.005 0.000 0.202 89 D C 1.532 177.842 176.300 0.017 0.000 0.974 89 D CA 1.090 55.100 54.000 0.016 0.000 0.841 89 D CB -0.260 40.549 40.800 0.015 0.000 0.953 89 D HN 0.540 nan 8.370 nan 0.000 0.478 90 S N 0.599 116.325 115.700 0.044 0.000 2.596 90 S HA -0.004 4.469 4.470 0.005 0.000 0.260 90 S C 1.274 175.853 174.600 -0.036 0.000 1.336 90 S CA -0.367 57.863 58.200 0.051 0.000 0.993 90 S CB 1.147 64.462 63.200 0.192 0.000 0.923 90 S HN 0.260 nan 8.310 nan 0.000 0.567 91 E N -0.405 119.675 120.200 -0.200 0.000 2.427 91 E HA -0.029 4.324 4.350 0.005 0.000 0.196 91 E C -0.655 175.721 176.600 -0.374 0.000 1.028 91 E CA 0.293 56.486 56.400 -0.344 0.000 0.864 91 E CB -0.364 29.037 29.700 -0.499 0.000 0.813 91 E HN 0.746 nan 8.360 nan 0.000 0.514 92 Y N 1.847 122.169 120.300 0.037 0.000 2.313 92 Y HA 0.337 4.890 4.550 0.005 0.000 0.332 92 Y C -2.068 173.872 175.900 0.068 0.000 1.071 92 Y CA -3.321 54.811 58.100 0.053 0.000 1.169 92 Y CB 0.482 38.975 38.460 0.055 0.000 1.192 92 Y HN -0.100 nan 8.280 nan 0.000 0.487 93 P HA 0.164 nan 4.420 nan 0.000 0.264 93 P C -0.947 176.485 177.300 0.220 0.000 1.183 93 P CA 0.260 63.463 63.100 0.171 0.000 0.763 93 P CB 0.606 32.403 31.700 0.161 0.000 0.807 94 A N 2.724 125.637 122.820 0.155 0.000 2.475 94 A HA 0.675 4.998 4.320 0.005 0.000 0.301 94 A C -1.182 176.477 177.584 0.124 0.000 1.059 94 A CA -0.570 51.567 52.037 0.167 0.000 0.710 94 A CB 1.441 20.532 19.000 0.152 0.000 1.288 94 A HN 0.295 nan 8.150 nan 0.000 0.408 95 V N 2.947 122.958 119.914 0.163 0.000 2.540 95 V HA 0.432 4.555 4.120 0.005 0.000 0.302 95 V C -0.786 175.442 176.094 0.225 0.000 1.035 95 V CA -0.576 61.810 62.300 0.143 0.000 0.873 95 V CB 1.632 33.528 31.823 0.122 0.000 0.992 95 V HN 0.698 nan 8.190 nan 0.000 0.428 96 I N 5.662 126.368 120.570 0.227 0.000 2.312 96 I HA 0.398 4.571 4.170 0.005 0.000 0.290 96 I C -0.303 175.977 176.117 0.273 0.000 1.008 96 I CA -0.739 60.732 61.300 0.284 0.000 1.226 96 I CB 1.276 39.423 38.000 0.244 0.000 1.371 96 I HN 0.314 nan 8.210 nan 0.000 0.468 97 I N 5.809 126.544 120.570 0.274 0.000 2.331 97 I HA 0.672 4.845 4.170 0.005 0.000 0.292 97 I C 0.781 177.016 176.117 0.196 0.000 0.998 97 I CA -0.088 61.351 61.300 0.232 0.000 1.267 97 I CB 0.742 38.880 38.000 0.231 0.000 1.386 97 I HN 0.708 nan 8.210 nan 0.000 0.476 98 G N 5.489 114.392 108.800 0.172 0.000 2.815 98 G HA2 0.662 4.625 3.960 0.005 0.000 0.305 98 G HA3 0.662 4.625 3.960 0.005 0.000 0.305 98 G C -1.534 173.436 174.900 0.117 0.000 1.277 98 G CA -0.452 44.733 45.100 0.141 0.000 0.795 98 G HN 0.485 nan 8.290 nan 0.000 0.528 99 D N -1.533 118.923 120.400 0.094 0.000 2.712 99 D HA 0.624 5.267 4.640 0.005 0.000 0.252 99 D C 1.447 177.781 176.300 0.055 0.000 1.123 99 D CA 0.123 54.172 54.000 0.081 0.000 1.109 99 D CB 0.865 41.717 40.800 0.087 0.000 1.313 99 D HN 0.653 nan 8.370 nan 0.000 0.629 100 A N -0.545 122.304 122.820 0.049 0.000 1.902 100 A HA -0.012 4.311 4.320 0.005 0.000 0.217 100 A C -0.545 177.048 177.584 0.015 0.000 1.181 100 A CA 1.587 53.642 52.037 0.030 0.000 0.623 100 A CB -1.856 17.164 19.000 0.034 0.000 0.818 100 A HN 0.530 nan 8.150 nan 0.000 0.443 101 P HA -0.117 nan 4.420 nan 0.000 0.220 101 P C 1.520 178.813 177.300 -0.010 0.000 1.144 101 P CA 1.595 64.698 63.100 0.006 0.000 0.800 101 P CB -0.393 31.316 31.700 0.015 0.000 0.772 102 G N -0.504 108.293 108.800 -0.006 0.000 2.498 102 G HA2 -0.206 3.757 3.960 0.005 0.000 0.219 102 G HA3 -0.206 3.757 3.960 0.005 0.000 0.219 102 G C 1.388 176.234 174.900 -0.089 0.000 1.119 102 G CA 0.206 45.286 45.100 -0.034 0.000 0.766 102 G HN 0.261 nan 8.290 nan 0.000 0.552 103 L N -0.348 120.828 121.223 -0.077 0.000 2.187 103 L HA -0.075 4.268 4.340 0.005 0.000 0.213 103 L C 2.849 179.665 176.870 -0.089 0.000 1.100 103 L CA 1.057 55.838 54.840 -0.099 0.000 0.765 103 L CB -0.215 41.810 42.059 -0.057 0.000 0.904 103 L HN 0.178 nan 8.230 nan 0.000 0.437 104 K N -0.316 120.045 120.400 -0.064 0.000 2.211 104 K HA -0.139 4.184 4.320 0.005 0.000 0.204 104 K C 1.291 177.853 176.600 -0.063 0.000 1.047 104 K CA 1.463 57.718 56.287 -0.055 0.000 0.935 104 K CB 0.058 32.532 32.500 -0.043 0.000 0.728 104 K HN 0.362 nan 8.250 nan 0.000 0.452 105 V N -2.186 117.679 119.914 -0.082 0.000 2.988 105 V HA 0.199 4.322 4.120 0.005 0.000 0.356 105 V C 1.237 177.257 176.094 -0.124 0.000 1.380 105 V CA -0.399 61.853 62.300 -0.080 0.000 1.184 105 V CB 0.455 32.244 31.823 -0.058 0.000 1.204 105 V HN 0.056 nan 8.190 nan 0.000 0.530 106 K N 1.085 121.376 120.400 -0.183 0.000 2.025 106 K HA -0.159 4.164 4.320 0.005 0.000 0.207 106 K C 1.530 178.037 176.600 -0.156 0.000 1.049 106 K CA 2.344 58.438 56.287 -0.323 0.000 0.933 106 K CB -0.091 32.198 32.500 -0.352 0.000 0.714 106 K HN 0.461 nan 8.250 nan 0.000 0.438 107 D N 0.698 121.053 120.400 -0.076 0.000 2.117 107 D HA -0.179 4.464 4.640 0.005 0.000 0.197 107 D C 1.789 178.087 176.300 -0.003 0.000 0.987 107 D CA 1.143 55.133 54.000 -0.017 0.000 0.829 107 D CB -0.150 40.642 40.800 -0.014 0.000 0.961 107 D HN 0.472 nan 8.370 nan 0.000 0.460 108 E N 0.063 120.251 120.200 -0.021 0.000 2.077 108 E HA -0.148 4.205 4.350 0.005 0.000 0.193 108 E C 2.120 178.725 176.600 0.009 0.000 0.989 108 E CA 0.686 57.081 56.400 -0.009 0.000 0.800 108 E CB -0.014 29.673 29.700 -0.021 0.000 0.746 108 E HN 0.185 nan 8.360 nan 0.000 0.452 109 M N 0.319 119.924 119.600 0.008 0.000 2.108 109 M HA -0.198 4.285 4.480 0.005 0.000 0.261 109 M C 2.078 178.447 176.300 0.115 0.000 1.066 109 M CA 1.660 56.999 55.300 0.065 0.000 1.107 109 M CB -0.194 32.460 32.600 0.090 0.000 1.356 109 M HN 0.118 nan 8.290 nan 0.000 0.406 110 E N -0.051 120.229 120.200 0.134 0.000 2.077 110 E HA -0.252 4.101 4.350 0.005 0.000 0.193 110 E C 1.869 178.508 176.600 0.064 0.000 0.989 110 E CA 1.368 57.844 56.400 0.127 0.000 0.800 110 E CB -0.164 29.615 29.700 0.132 0.000 0.746 110 E HN 0.517 nan 8.360 nan 0.000 0.452 111 E N 1.041 121.268 120.200 0.045 0.000 2.110 111 E HA -0.240 4.113 4.350 0.005 0.000 0.193 111 E C 1.847 178.461 176.600 0.024 0.000 0.988 111 E CA 1.086 57.502 56.400 0.026 0.000 0.804 111 E CB 0.095 29.804 29.700 0.016 0.000 0.745 111 E HN 0.247 nan 8.360 nan 0.000 0.458 112 Q N -0.942 118.875 119.800 0.029 0.000 2.488 112 Q HA 0.020 4.363 4.340 0.005 0.000 0.211 112 Q C 0.959 176.977 176.000 0.030 0.000 0.967 112 Q CA 0.507 56.326 55.803 0.026 0.000 0.926 112 Q CB 0.373 29.126 28.738 0.026 0.000 0.992 112 Q HN 0.503 nan 8.270 nan 0.000 0.506 113 G N 0.789 109.611 108.800 0.036 0.000 2.147 113 G HA2 -0.268 3.695 3.960 0.005 0.000 0.244 113 G HA3 -0.268 3.695 3.960 0.005 0.000 0.244 113 G C -0.192 174.730 174.900 0.036 0.000 1.005 113 G CA -0.080 45.037 45.100 0.029 0.000 0.713 113 G HN 0.219 nan 8.290 nan 0.000 0.515 114 L N 0.210 121.469 121.223 0.059 0.000 2.334 114 L HA 0.728 5.071 4.340 0.005 0.000 0.275 114 L C 1.302 178.209 176.870 0.062 0.000 1.036 114 L CA -0.520 54.364 54.840 0.072 0.000 0.807 114 L CB 1.548 43.667 42.059 0.100 0.000 1.231 114 L HN 0.193 nan 8.230 nan 0.000 0.438 115 G N 0.674 109.477 108.800 0.005 0.000 2.537 115 G HA2 0.474 4.437 3.960 0.005 0.000 0.273 115 G HA3 0.474 4.437 3.960 0.005 0.000 0.273 115 G C -1.414 173.495 174.900 0.016 0.000 1.189 115 G CA -0.115 44.915 45.100 -0.117 0.000 0.881 115 G HN 0.634 nan 8.290 nan 0.000 0.535 116 Y N -2.021 118.264 120.300 -0.025 0.000 2.581 116 Y HA 0.713 5.266 4.550 0.005 0.000 0.337 116 Y C -1.035 174.849 175.900 -0.026 0.000 1.108 116 Y CA -1.657 56.444 58.100 0.002 0.000 1.033 116 Y CB 1.515 39.987 38.460 0.020 0.000 1.318 116 Y HN 0.384 nan 8.280 nan 0.000 0.459 117 I N 4.283 124.985 120.570 0.221 0.000 2.476 117 I HA 0.338 4.511 4.170 0.005 0.000 0.281 117 I C -1.287 174.951 176.117 0.202 0.000 1.040 117 I CA -0.564 60.833 61.300 0.163 0.000 1.094 117 I CB 1.657 39.694 38.000 0.062 0.000 1.219 117 I HN 0.528 nan 8.210 nan 0.000 0.450 118 L N 6.867 128.213 121.223 0.204 0.000 2.280 118 L HA 0.509 4.852 4.340 0.005 0.000 0.287 118 L C -0.420 176.515 176.870 0.109 0.000 1.023 118 L CA -0.884 54.035 54.840 0.132 0.000 0.819 118 L CB 1.736 43.839 42.059 0.072 0.000 1.212 118 L HN 0.272 nan 8.230 nan 0.000 0.420 119 V N 4.230 124.207 119.914 0.105 0.000 2.277 119 V HA 0.168 4.291 4.120 0.005 0.000 0.269 119 V C 0.979 177.115 176.094 0.071 0.000 1.036 119 V CA -0.543 61.812 62.300 0.092 0.000 0.821 119 V CB 0.796 32.688 31.823 0.115 0.000 1.052 119 V HN 0.734 nan 8.190 nan 0.000 0.462 120 K N 4.345 124.779 120.400 0.055 0.000 2.063 120 K HA -0.090 4.233 4.320 0.005 0.000 0.208 120 K C -0.695 175.931 176.600 0.043 0.000 1.048 120 K CA 1.470 57.784 56.287 0.045 0.000 0.928 120 K CB -0.736 31.785 32.500 0.035 0.000 0.713 120 K HN 0.523 nan 8.250 nan 0.000 0.442 121 P HA -0.104 nan 4.420 nan 0.000 0.234 121 P C -0.297 177.020 177.300 0.028 0.000 1.167 121 P CA 0.852 63.963 63.100 0.018 0.000 0.763 121 P CB -0.013 31.680 31.700 -0.010 0.000 0.835 122 D N 0.640 121.072 120.400 0.054 0.000 2.608 122 D HA 0.232 4.875 4.640 0.005 0.000 0.224 122 D C -0.052 176.315 176.300 0.112 0.000 1.123 122 D CA -0.132 53.918 54.000 0.083 0.000 1.030 122 D CB -0.456 40.406 40.800 0.105 0.000 1.093 122 D HN 0.011 nan 8.370 nan 0.000 0.497 123 A N 2.986 125.884 122.820 0.131 0.000 2.354 123 A HA 0.310 4.633 4.320 0.005 0.000 0.269 123 A C 0.645 178.340 177.584 0.186 0.000 1.109 123 A CA -0.553 51.576 52.037 0.152 0.000 0.800 123 A CB 0.515 19.607 19.000 0.154 0.000 1.045 123 A HN 0.598 nan 8.150 nan 0.000 0.489 124 M N 2.400 122.068 119.600 0.114 0.000 2.248 124 M HA 0.225 4.708 4.480 0.005 0.000 0.345 124 M C -0.277 175.982 176.300 -0.068 0.000 1.243 124 M CA -0.370 54.960 55.300 0.049 0.000 1.090 124 M CB 0.023 32.667 32.600 0.072 0.000 1.683 124 M HN 0.655 nan 8.290 nan 0.000 0.450 125 L N 3.929 124.980 121.223 -0.288 0.000 2.490 125 L HA 0.674 5.017 4.340 0.005 0.000 0.245 125 L C 0.604 177.411 176.870 -0.105 0.000 1.185 125 L CA -0.495 54.011 54.840 -0.556 0.000 0.813 125 L CB -0.564 40.873 42.059 -1.036 0.000 1.233 125 L HN 0.687 nan 8.230 nan 0.000 0.489 126 G N -0.269 108.658 108.800 0.212 0.000 3.209 126 G HA2 0.470 4.433 3.960 0.005 0.000 0.274 126 G HA3 0.470 4.433 3.960 0.005 0.000 0.274 126 G C 0.206 175.131 174.900 0.042 0.000 0.850 126 G CA 0.032 45.193 45.100 0.102 0.000 1.907 126 G HN 1.008 nan 8.290 nan 0.000 0.591 127 A N 3.237 126.019 122.820 -0.063 0.000 3.037 127 A HA 0.488 4.811 4.320 0.005 0.000 0.272 127 A C 0.627 178.144 177.584 -0.112 0.000 1.723 127 A CA -0.352 51.640 52.037 -0.074 0.000 1.413 127 A CB -0.038 18.906 19.000 -0.095 0.000 1.112 127 A HN 0.386 nan 8.150 nan 0.000 0.606 128 R N 0.413 120.885 120.500 -0.046 0.000 2.534 128 R HA 0.317 4.660 4.340 0.005 0.000 0.301 128 R C 0.937 177.260 176.300 0.039 0.000 0.961 128 R CA -0.722 55.349 56.100 -0.048 0.000 0.871 128 R CB 1.201 31.486 30.300 -0.026 0.000 1.170 128 R HN 0.752 nan 8.270 nan 0.000 0.446 129 R N 1.436 121.950 120.500 0.024 0.000 2.139 129 R HA -0.193 4.150 4.340 0.005 0.000 0.243 129 R C 0.473 176.805 176.300 0.054 0.000 1.145 129 R CA 1.992 58.110 56.100 0.029 0.000 0.976 129 R CB 0.315 30.630 30.300 0.024 0.000 0.866 129 R HN 0.522 nan 8.270 nan 0.000 0.449 130 E N -1.178 119.089 120.200 0.111 0.000 2.338 130 E HA -0.140 4.213 4.350 0.005 0.000 0.197 130 E C 1.021 177.708 176.600 0.145 0.000 1.007 130 E CA 1.023 57.492 56.400 0.115 0.000 0.849 130 E CB -0.032 29.748 29.700 0.134 0.000 0.774 130 E HN 0.369 nan 8.360 nan 0.000 0.506 131 F N -0.608 119.328 119.950 -0.022 0.000 2.549 131 F HA 0.287 4.817 4.527 0.005 0.000 0.275 131 F C 0.210 175.959 175.800 -0.086 0.000 0.990 131 F CA -0.414 57.546 58.000 -0.068 0.000 1.274 131 F CB 0.420 39.357 39.000 -0.106 0.000 1.064 131 F HN -0.107 nan 8.300 nan 0.000 0.715 132 L N 3.330 124.453 121.223 -0.167 0.000 2.334 132 L HA 0.258 4.601 4.340 0.005 0.000 0.286 132 L C -0.337 176.441 176.870 -0.152 0.000 1.108 132 L CA -0.277 54.419 54.840 -0.241 0.000 0.875 132 L CB -0.608 41.404 42.059 -0.078 0.000 1.246 132 L HN 0.292 nan 8.230 nan 0.000 0.439 133 D N 3.833 124.122 120.400 -0.184 0.000 2.487 133 D HA 0.387 5.030 4.640 0.005 0.000 0.262 133 D C -2.187 174.067 176.300 -0.078 0.000 1.130 133 D CA -1.981 51.957 54.000 -0.104 0.000 1.038 133 D CB 0.649 41.391 40.800 -0.096 0.000 1.142 133 D HN 0.135 nan 8.370 nan 0.000 0.575 134 P HA -0.127 nan 4.420 nan 0.000 0.215 134 P C 1.732 179.020 177.300 -0.020 0.000 1.157 134 P CA 0.943 64.028 63.100 -0.024 0.000 0.874 134 P CB 0.197 31.887 31.700 -0.017 0.000 0.790 135 V N -0.047 119.848 119.914 -0.031 0.000 2.287 135 V HA -0.256 3.867 4.120 0.005 0.000 0.248 135 V C 2.544 178.627 176.094 -0.018 0.000 1.053 135 V CA 2.205 64.492 62.300 -0.022 0.000 1.027 135 V CB -1.101 30.705 31.823 -0.029 0.000 0.646 135 V HN 0.135 nan 8.190 nan 0.000 0.447 136 E N -0.134 120.023 120.200 -0.071 0.000 2.077 136 E HA -0.242 4.111 4.350 0.005 0.000 0.193 136 E C 2.131 178.772 176.600 0.069 0.000 0.989 136 E CA 1.553 57.908 56.400 -0.075 0.000 0.800 136 E CB -0.433 29.052 29.700 -0.358 0.000 0.746 136 E HN 0.401 nan 8.360 nan 0.000 0.452 137 M N 0.114 119.736 119.600 0.037 0.000 2.108 137 M HA -0.161 4.322 4.480 0.005 0.000 0.261 137 M C 2.025 178.402 176.300 0.130 0.000 1.066 137 M CA 2.166 57.522 55.300 0.092 0.000 1.107 137 M CB -0.692 31.929 32.600 0.035 0.000 1.356 137 M HN 0.222 nan 8.290 nan 0.000 0.406 138 A N 0.397 123.266 122.820 0.081 0.000 1.897 138 A HA -0.084 4.239 4.320 0.005 0.000 0.215 138 A C 2.110 179.745 177.584 0.086 0.000 1.181 138 A CA 1.228 53.310 52.037 0.075 0.000 0.620 138 A CB -0.796 18.229 19.000 0.042 0.000 0.821 138 A HN 0.585 nan 8.150 nan 0.000 0.443 139 I N -1.736 118.888 120.570 0.090 0.000 2.151 139 I HA -0.322 3.851 4.170 0.005 0.000 0.243 139 I C 2.490 178.671 176.117 0.107 0.000 1.080 139 I CA 2.110 63.465 61.300 0.091 0.000 1.339 139 I CB -0.458 37.601 38.000 0.098 0.000 1.039 139 I HN 0.573 nan 8.210 nan 0.000 0.409 140 Y N 1.975 122.296 120.300 0.036 0.000 2.145 140 Y HA -0.269 4.284 4.550 0.005 0.000 0.286 140 Y C 2.489 178.367 175.900 -0.035 0.000 1.145 140 Y CA 1.761 59.832 58.100 -0.048 0.000 1.148 140 Y CB -0.331 38.044 38.460 -0.141 0.000 0.981 140 Y HN 0.165 nan 8.280 nan 0.000 0.507 141 N N 0.371 119.171 118.700 0.168 0.000 2.149 141 N HA -0.205 4.538 4.740 0.005 0.000 0.188 141 N C 1.919 177.430 175.510 0.001 0.000 1.019 141 N CA 1.261 54.364 53.050 0.089 0.000 0.857 141 N CB -0.385 38.180 38.487 0.130 0.000 0.997 141 N HN 0.536 nan 8.380 nan 0.000 0.426 142 A N 1.484 124.306 122.820 0.003 0.000 1.877 142 A HA -0.153 4.170 4.320 0.005 0.000 0.216 142 A C 1.869 179.422 177.584 -0.053 0.000 1.186 142 A CA 1.504 53.538 52.037 -0.006 0.000 0.620 142 A CB -0.365 18.640 19.000 0.009 0.000 0.822 142 A HN 0.133 nan 8.150 nan 0.000 0.443 143 D N -0.458 119.875 120.400 -0.111 0.000 2.117 143 D HA -0.123 4.520 4.640 0.005 0.000 0.197 143 D C 1.870 178.044 176.300 -0.211 0.000 0.987 143 D CA 1.299 55.205 54.000 -0.157 0.000 0.829 143 D CB -0.427 40.258 40.800 -0.193 0.000 0.961 143 D HN 0.327 nan 8.370 nan 0.000 0.460 144 L N 0.581 121.617 121.223 -0.313 0.000 2.046 144 L HA -0.094 4.249 4.340 0.005 0.000 0.208 144 L C 2.257 179.032 176.870 -0.158 0.000 1.077 144 L CA 1.523 56.198 54.840 -0.276 0.000 0.747 144 L CB -0.530 41.341 42.059 -0.312 0.000 0.896 144 L HN 0.002 nan 8.230 nan 0.000 0.432 145 M N -1.109 118.449 119.600 -0.069 0.000 2.175 145 M HA -0.233 4.250 4.480 0.005 0.000 0.264 145 M C 2.229 178.500 176.300 -0.048 0.000 1.063 145 M CA 1.855 57.166 55.300 0.018 0.000 1.119 145 M CB -0.118 32.555 32.600 0.121 0.000 1.377 145 M HN 0.203 nan 8.290 nan 0.000 0.415 146 K N 0.191 120.560 120.400 -0.050 0.000 2.032 146 K HA -0.104 4.219 4.320 0.005 0.000 0.209 146 K C 1.478 178.022 176.600 -0.093 0.000 1.048 146 K CA 2.010 58.269 56.287 -0.048 0.000 0.927 146 K CB -0.890 31.588 32.500 -0.036 0.000 0.712 146 K HN 0.317 nan 8.250 nan 0.000 0.441 147 V N 1.189 121.025 119.914 -0.130 0.000 2.255 147 V HA -0.265 3.858 4.120 0.005 0.000 0.247 147 V C 2.358 178.324 176.094 -0.213 0.000 1.051 147 V CA 2.100 64.315 62.300 -0.142 0.000 1.018 147 V CB -0.475 31.261 31.823 -0.144 0.000 0.641 147 V HN 0.305 nan 8.190 nan 0.000 0.445 148 L N -0.287 120.705 121.223 -0.384 0.000 2.141 148 L HA -0.121 4.222 4.340 0.005 0.000 0.209 148 L C 2.622 179.016 176.870 -0.793 0.000 1.094 148 L CA 1.398 55.814 54.840 -0.707 0.000 0.763 148 L CB -0.772 40.581 42.059 -1.177 0.000 0.908 148 L HN 0.375 nan 8.230 nan 0.000 0.437 149 A N 0.111 122.609 122.820 -0.536 0.000 1.843 149 A HA 0.026 4.349 4.320 0.005 0.000 0.213 149 A C 2.446 180.012 177.584 -0.030 0.000 1.202 149 A CA 1.247 53.208 52.037 -0.126 0.000 0.607 149 A CB -0.689 18.383 19.000 0.120 0.000 0.847 149 A HN 0.318 nan 8.150 nan 0.000 0.445 150 A N -0.296 122.516 122.820 -0.014 0.000 2.119 150 A HA 0.039 4.362 4.320 0.005 0.000 0.217 150 A C 2.149 179.824 177.584 0.153 0.000 1.153 150 A CA 2.008 54.084 52.037 0.064 0.000 0.692 150 A CB -1.026 18.012 19.000 0.062 0.000 0.799 150 A HN 0.695 nan 8.150 nan 0.000 0.458 151 T N -4.861 109.751 114.554 0.097 0.000 3.081 151 T HA 0.381 4.734 4.350 0.005 0.000 0.255 151 T C 1.470 176.297 174.700 0.212 0.000 1.113 151 T CA 1.153 63.380 62.100 0.211 0.000 1.082 151 T CB 0.152 69.061 68.868 0.067 0.000 0.939 151 T HN 1.531 nan 8.240 nan 0.000 0.506 152 G N 0.288 109.121 108.800 0.054 0.000 2.176 152 G HA2 -0.297 3.666 3.960 0.005 0.000 0.232 152 G HA3 -0.297 3.666 3.960 0.005 0.000 0.232 152 G C 0.895 175.809 174.900 0.024 0.000 0.986 152 G CA 0.131 45.231 45.100 -0.000 0.000 0.643 152 G HN 0.464 nan 8.290 nan 0.000 0.522 153 V N 0.569 120.477 119.914 -0.010 0.000 2.343 153 V HA -0.098 4.025 4.120 0.005 0.000 0.247 153 V C 2.387 178.560 176.094 0.133 0.000 1.051 153 V CA 2.444 64.749 62.300 0.008 0.000 1.036 153 V CB -0.717 31.058 31.823 -0.080 0.000 0.654 153 V HN 0.510 nan 8.190 nan 0.000 0.451 154 F N -0.398 119.579 119.950 0.045 0.000 2.269 154 F HA -0.152 4.377 4.527 0.005 0.000 0.301 154 F C 2.707 178.539 175.800 0.053 0.000 1.082 154 F CA 1.064 59.096 58.000 0.053 0.000 1.360 154 F CB -0.117 38.909 39.000 0.044 0.000 1.041 154 F HN 0.020 nan 8.300 nan 0.000 0.512 155 R N 0.439 121.060 120.500 0.203 0.000 2.115 155 R HA -0.099 4.244 4.340 0.005 0.000 0.226 155 R C 2.045 178.401 176.300 0.094 0.000 1.100 155 R CA 0.889 57.055 56.100 0.111 0.000 0.980 155 R CB -0.228 30.094 30.300 0.035 0.000 0.875 155 R HN 0.113 nan 8.270 nan 0.000 0.445 156 V N 0.316 120.285 119.914 0.092 0.000 2.287 156 V HA -0.242 3.881 4.120 0.005 0.000 0.248 156 V C 2.335 178.480 176.094 0.085 0.000 1.053 156 V CA 1.685 64.027 62.300 0.070 0.000 1.027 156 V CB -0.336 31.523 31.823 0.060 0.000 0.646 156 V HN 0.156 nan 8.190 nan 0.000 0.447 157 V N -0.149 119.855 119.914 0.150 0.000 2.358 157 V HA -0.308 3.815 4.120 0.005 0.000 0.246 157 V C 2.439 178.673 176.094 0.235 0.000 1.047 157 V CA 2.263 64.671 62.300 0.181 0.000 1.035 157 V CB -0.734 31.257 31.823 0.281 0.000 0.658 157 V HN 0.650 nan 8.190 nan 0.000 0.452 158 Q N 0.426 120.358 119.800 0.220 0.000 2.030 158 Q HA -0.288 4.055 4.340 0.005 0.000 0.204 158 Q C 2.216 178.343 176.000 0.210 0.000 0.986 158 Q CA 2.409 58.352 55.803 0.234 0.000 0.843 158 Q CB -0.188 28.656 28.738 0.177 0.000 0.904 158 Q HN 0.738 nan 8.270 nan 0.000 0.420 159 E N 0.144 120.418 120.200 0.124 0.000 2.085 159 E HA -0.201 4.152 4.350 0.005 0.000 0.194 159 E C 1.982 178.607 176.600 0.043 0.000 0.994 159 E CA 0.931 57.377 56.400 0.077 0.000 0.801 159 E CB -0.177 29.543 29.700 0.034 0.000 0.743 159 E HN 0.520 nan 8.360 nan 0.000 0.453 160 A N 0.814 123.625 122.820 -0.016 0.000 1.902 160 A HA -0.154 4.169 4.320 0.005 0.000 0.217 160 A C 1.927 179.397 177.584 -0.190 0.000 1.181 160 A CA 1.144 53.086 52.037 -0.159 0.000 0.623 160 A CB -0.758 18.067 19.000 -0.291 0.000 0.818 160 A HN 0.189 nan 8.150 nan 0.000 0.443 161 F N 0.112 120.076 119.950 0.023 0.000 2.259 161 F HA -0.117 4.413 4.527 0.005 0.000 0.298 161 F C 2.089 177.943 175.800 0.089 0.000 1.088 161 F CA 1.115 59.136 58.000 0.035 0.000 1.358 161 F CB -0.019 39.060 39.000 0.132 0.000 1.040 161 F HN 0.185 nan 8.300 nan 0.000 0.505 162 D N 0.332 120.907 120.400 0.291 0.000 2.144 162 D HA -0.147 4.496 4.640 0.005 0.000 0.199 162 D C 1.982 178.370 176.300 0.148 0.000 0.984 162 D CA 1.186 55.331 54.000 0.242 0.000 0.834 162 D CB -0.297 40.653 40.800 0.250 0.000 0.955 162 D HN 0.389 nan 8.370 nan 0.000 0.465 163 E N 0.174 120.420 120.200 0.078 0.000 2.077 163 E HA -0.155 4.198 4.350 0.005 0.000 0.193 163 E C 2.045 178.650 176.600 0.008 0.000 0.989 163 E CA 0.355 56.770 56.400 0.025 0.000 0.800 163 E CB -0.061 29.626 29.700 -0.022 0.000 0.746 163 E HN 0.088 nan 8.360 nan 0.000 0.452 164 L N 1.092 122.294 121.223 -0.036 0.000 2.046 164 L HA -0.149 4.194 4.340 0.005 0.000 0.208 164 L C 2.040 178.934 176.870 0.040 0.000 1.077 164 L CA 1.488 56.264 54.840 -0.106 0.000 0.747 164 L CB -0.256 41.594 42.059 -0.349 0.000 0.896 164 L HN 0.134 nan 8.230 nan 0.000 0.432 165 I N -0.589 120.094 120.570 0.188 0.000 2.208 165 I HA -0.271 3.902 4.170 0.005 0.000 0.245 165 I C 2.381 178.608 176.117 0.184 0.000 1.097 165 I CA 1.110 62.594 61.300 0.307 0.000 1.363 165 I CB -0.414 37.792 38.000 0.344 0.000 1.051 165 I HN 0.290 nan 8.210 nan 0.000 0.413 166 E N 0.880 121.157 120.200 0.127 0.000 2.110 166 E HA -0.194 4.159 4.350 0.005 0.000 0.193 166 E C 2.125 178.765 176.600 0.068 0.000 0.988 166 E CA 1.012 57.464 56.400 0.087 0.000 0.804 166 E CB -0.232 29.509 29.700 0.069 0.000 0.745 166 E HN 0.406 nan 8.360 nan 0.000 0.458 167 K N 0.646 121.080 120.400 0.057 0.000 2.057 167 K HA -0.012 4.311 4.320 0.005 0.000 0.206 167 K C 2.108 178.748 176.600 0.066 0.000 1.050 167 K CA 1.019 57.331 56.287 0.041 0.000 0.935 167 K CB -0.500 32.008 32.500 0.012 0.000 0.715 167 K HN 0.091 nan 8.250 nan 0.000 0.439 168 A N 1.818 124.706 122.820 0.113 0.000 1.940 168 A HA -0.203 4.120 4.320 0.005 0.000 0.219 168 A C 2.013 179.654 177.584 0.095 0.000 1.176 168 A CA 1.776 53.901 52.037 0.148 0.000 0.631 168 A CB -0.368 18.797 19.000 0.274 0.000 0.814 168 A HN 0.293 nan 8.150 nan 0.000 0.446 169 K N 0.247 120.697 120.400 0.083 0.000 2.365 169 K HA -0.052 4.271 4.320 0.005 0.000 0.199 169 K C -0.353 176.268 176.600 0.035 0.000 1.045 169 K CA 0.952 57.270 56.287 0.053 0.000 0.962 169 K CB 0.145 32.676 32.500 0.052 0.000 0.759 169 K HN 0.583 nan 8.250 nan 0.000 0.469 170 E N 1.033 121.255 120.200 0.036 0.000 2.376 170 E HA 0.085 4.438 4.350 0.005 0.000 0.236 170 E C -0.681 175.933 176.600 0.023 0.000 0.962 170 E CA -0.250 56.164 56.400 0.024 0.000 0.768 170 E CB 1.176 30.888 29.700 0.020 0.000 1.236 170 E HN -0.040 nan 8.360 nan 0.000 0.431 171 D N 2.218 122.631 120.400 0.021 0.000 2.240 171 D HA -0.182 4.461 4.640 0.005 0.000 0.204 171 D C -0.132 176.189 176.300 0.035 0.000 1.018 171 D CA 1.488 55.505 54.000 0.029 0.000 0.887 171 D CB 0.188 41.000 40.800 0.021 0.000 1.087 171 D HN 0.349 nan 8.370 nan 0.000 0.464 172 E N 0.348 120.563 120.200 0.025 0.000 1.858 172 E HA 0.211 4.564 4.350 0.005 0.000 0.267 172 E C -0.310 176.305 176.600 0.025 0.000 1.215 172 E CA -0.133 56.282 56.400 0.026 0.000 0.952 172 E CB -0.158 29.549 29.700 0.012 0.000 1.058 172 E HN 0.239 nan 8.360 nan 0.000 0.407 173 I N 2.778 123.372 120.570 0.040 0.000 3.214 173 I HA -0.246 3.927 4.170 0.005 0.000 0.332 173 I C 0.759 176.885 176.117 0.015 0.000 1.225 173 I CA 0.755 62.073 61.300 0.030 0.000 1.453 173 I CB -0.160 37.875 38.000 0.059 0.000 1.321 173 I HN 0.427 nan 8.210 nan 0.000 0.518 174 S N 4.173 119.871 115.700 -0.003 0.000 2.722 174 S HA 0.320 4.793 4.470 0.005 0.000 0.292 174 S C 0.799 175.387 174.600 -0.020 0.000 1.135 174 S CA -0.896 57.299 58.200 -0.009 0.000 1.003 174 S CB 1.775 64.968 63.200 -0.012 0.000 1.067 174 S HN 0.662 nan 8.310 nan 0.000 0.546 175 E N 0.707 120.896 120.200 -0.018 0.000 2.171 175 E HA -0.196 4.157 4.350 0.005 0.000 0.197 175 E C 1.221 177.794 176.600 -0.044 0.000 0.997 175 E CA 1.238 57.623 56.400 -0.026 0.000 0.810 175 E CB -0.230 29.462 29.700 -0.015 0.000 0.738 175 E HN 0.550 nan 8.360 nan 0.000 0.467 176 N N 0.984 119.660 118.700 -0.039 0.000 2.381 176 N HA -0.114 4.629 4.740 0.005 0.000 0.182 176 N C 0.892 176.362 175.510 -0.066 0.000 1.025 176 N CA 0.864 53.886 53.050 -0.048 0.000 0.888 176 N CB -0.046 38.420 38.487 -0.034 0.000 0.965 176 N HN 0.193 nan 8.380 nan 0.000 0.438 177 D N 0.322 120.682 120.400 -0.067 0.000 2.347 177 D HA 0.052 4.695 4.640 0.005 0.000 0.213 177 D C 0.547 176.767 176.300 -0.133 0.000 0.985 177 D CA 0.084 54.033 54.000 -0.085 0.000 0.879 177 D CB 0.395 41.156 40.800 -0.065 0.000 0.919 177 D HN 0.226 nan 8.370 nan 0.000 0.526 178 L N 2.457 123.597 121.223 -0.139 0.000 2.410 178 L HA 0.169 4.512 4.340 0.005 0.000 0.273 178 L C -1.979 174.740 176.870 -0.251 0.000 1.152 178 L CA -1.615 53.111 54.840 -0.190 0.000 0.855 178 L CB 0.121 42.094 42.059 -0.144 0.000 1.129 178 L HN -0.274 nan 8.230 nan 0.000 0.463 179 P HA 0.054 nan 4.420 nan 0.000 0.266 179 P C -0.964 176.037 177.300 -0.498 0.000 1.195 179 P CA 0.048 62.934 63.100 -0.356 0.000 0.768 179 P CB 0.384 31.840 31.700 -0.408 0.000 0.838 180 K N 2.856 122.945 120.400 -0.519 0.000 2.827 180 K HA 0.372 4.695 4.320 0.005 0.000 0.186 180 K C -0.812 175.564 176.600 -0.374 0.000 1.093 180 K CA -0.248 55.486 56.287 -0.921 0.000 0.993 180 K CB 0.544 32.637 32.500 -0.679 0.000 1.199 180 K HN 0.394 nan 8.250 nan 0.000 0.598 181 L N 1.419 122.534 121.223 -0.179 0.000 2.346 181 L HA 0.616 4.960 4.340 0.005 0.000 0.274 181 L C -0.393 176.600 176.870 0.205 0.000 1.007 181 L CA -1.406 53.457 54.840 0.038 0.000 0.818 181 L CB 2.150 44.198 42.059 -0.019 0.000 1.284 181 L HN -0.005 nan 8.230 nan 0.000 0.424 182 V N 4.029 124.033 119.914 0.149 0.000 2.443 182 V HA 0.461 4.584 4.120 0.005 0.000 0.293 182 V C -0.134 176.006 176.094 0.075 0.000 1.021 182 V CA -0.279 62.094 62.300 0.121 0.000 0.848 182 V CB 2.026 33.910 31.823 0.100 0.000 0.998 182 V HN 0.504 nan 8.190 nan 0.000 0.424 183 I N 5.761 126.373 120.570 0.070 0.000 2.377 183 I HA 0.647 4.820 4.170 0.005 0.000 0.293 183 I C -0.525 175.618 176.117 0.044 0.000 0.987 183 I CA -0.165 61.168 61.300 0.055 0.000 1.185 183 I CB 1.865 39.902 38.000 0.062 0.000 1.341 183 I HN 0.808 nan 8.210 nan 0.000 0.455 184 D N 4.688 125.109 120.400 0.035 0.000 2.825 184 D HA 0.191 4.834 4.640 0.005 0.000 0.327 184 D C 0.697 177.009 176.300 0.021 0.000 1.277 184 D CA -0.818 53.197 54.000 0.026 0.000 0.950 184 D CB 0.675 41.489 40.800 0.024 0.000 1.438 184 D HN 0.275 nan 8.370 nan 0.000 0.526 185 R N -0.300 120.209 120.500 0.014 0.000 2.133 185 R HA -0.204 4.139 4.340 0.005 0.000 0.245 185 R C 0.856 177.165 176.300 0.015 0.000 1.137 185 R CA 1.957 58.062 56.100 0.010 0.000 0.947 185 R CB -0.627 29.674 30.300 0.002 0.000 0.865 185 R HN 0.440 nan 8.270 nan 0.000 0.437 186 N N -0.134 118.575 118.700 0.015 0.000 2.512 186 N HA -0.069 4.674 4.740 0.005 0.000 0.183 186 N C 1.326 176.849 175.510 0.022 0.000 1.073 186 N CA 1.185 54.244 53.050 0.015 0.000 0.911 186 N CB -0.286 38.208 38.487 0.012 0.000 0.964 186 N HN 0.288 nan 8.380 nan 0.000 0.447 187 T N 1.293 115.863 114.554 0.027 0.000 2.759 187 T HA -0.063 4.290 4.350 0.005 0.000 0.269 187 T C 1.959 176.683 174.700 0.040 0.000 1.042 187 T CA 0.706 62.825 62.100 0.032 0.000 1.140 187 T CB -0.131 68.758 68.868 0.035 0.000 0.864 187 T HN 0.230 nan 8.240 nan 0.000 0.455 188 L N 0.403 121.657 121.223 0.052 0.000 2.201 188 L HA 0.007 4.350 4.340 0.005 0.000 0.212 188 L C 2.239 179.148 176.870 0.065 0.000 1.105 188 L CA 0.758 55.648 54.840 0.082 0.000 0.775 188 L CB -0.600 41.530 42.059 0.118 0.000 0.913 188 L HN 0.287 nan 8.230 nan 0.000 0.440 189 L N -0.176 121.069 121.223 0.037 0.000 2.265 189 L HA -0.177 4.166 4.340 0.005 0.000 0.215 189 L C 1.733 178.617 176.870 0.022 0.000 1.117 189 L CA 1.082 55.936 54.840 0.024 0.000 0.782 189 L CB -0.355 41.710 42.059 0.011 0.000 0.914 189 L HN 0.388 nan 8.230 nan 0.000 0.441 190 E N -0.729 119.485 120.200 0.023 0.000 2.476 190 E HA 0.153 4.506 4.350 0.005 0.000 0.196 190 E C 0.286 176.896 176.600 0.016 0.000 1.029 190 E CA -0.119 56.291 56.400 0.016 0.000 0.896 190 E CB 0.387 30.094 29.700 0.012 0.000 1.012 190 E HN 0.402 nan 8.360 nan 0.000 0.475 191 R N 0.603 121.119 120.500 0.026 0.000 2.923 191 R HA 0.402 4.745 4.340 0.005 0.000 0.252 191 R C -0.108 176.205 176.300 0.022 0.000 1.130 191 R CA -0.688 55.423 56.100 0.018 0.000 1.043 191 R CB 1.018 31.329 30.300 0.018 0.000 1.205 191 R HN 0.006 nan 8.270 nan 0.000 0.495 192 E N 0.677 120.876 120.200 -0.001 0.000 3.167 192 E HA -0.001 4.352 4.350 0.005 0.000 0.210 192 E C 0.033 176.600 176.600 -0.054 0.000 1.004 192 E CA -0.012 56.386 56.400 -0.003 0.000 1.256 192 E CB 1.003 30.698 29.700 -0.007 0.000 1.193 192 E HN 0.497 nan 8.360 nan 0.000 0.448 193 E N 0.482 120.620 120.200 -0.104 0.000 2.058 193 E HA -0.119 4.234 4.350 0.005 0.000 0.194 193 E C -0.325 175.965 176.600 -0.516 0.000 0.997 193 E CA 1.270 57.454 56.400 -0.360 0.000 0.801 193 E CB 0.157 29.562 29.700 -0.492 0.000 0.746 193 E HN 0.117 nan 8.360 nan 0.000 0.450 194 F N 0.776 120.728 119.950 0.002 0.000 2.427 194 F HA 0.283 4.812 4.527 0.003 0.000 0.346 194 F C 1.373 177.175 175.800 0.004 0.000 1.120 194 F CA -0.631 57.372 58.000 0.006 0.000 1.033 194 F CB 1.460 40.462 39.000 0.003 0.000 1.126 194 F HN -0.049 nan 8.300 nan 0.000 0.462 195 E N 2.353 122.649 120.200 0.160 0.000 2.106 195 E HA -0.188 4.165 4.350 0.005 0.000 0.192 195 E C -0.058 176.613 176.600 0.119 0.000 0.984 195 E CA 0.668 57.133 56.400 0.107 0.000 0.806 195 E CB 0.075 29.821 29.700 0.077 0.000 0.750 195 E HN 0.710 nan 8.360 nan 0.000 0.458 196 N N 0.917 119.714 118.700 0.161 0.000 2.426 196 N HA 0.085 4.828 4.740 0.005 0.000 0.275 196 N C -1.736 173.810 175.510 0.060 0.000 1.019 196 N CA -1.439 51.683 53.050 0.119 0.000 0.941 196 N CB 1.692 40.262 38.487 0.138 0.000 1.123 196 N HN -0.169 nan 8.380 nan 0.000 0.486 197 P HA -0.152 nan 4.420 nan 0.000 0.218 197 P C 0.411 177.522 177.300 -0.314 0.000 1.149 197 P CA 1.365 64.345 63.100 -0.201 0.000 0.817 197 P CB 0.032 31.543 31.700 -0.316 0.000 0.785 198 Y N 0.650 120.913 120.300 -0.062 0.000 2.314 198 Y HA 0.047 4.599 4.550 0.003 0.000 0.293 198 Y C 2.872 178.671 175.900 -0.169 0.000 1.129 198 Y CA 0.967 59.012 58.100 -0.092 0.000 1.201 198 Y CB -1.454 36.971 38.460 -0.059 0.000 0.999 198 Y HN -0.045 nan 8.280 nan 0.000 0.541 199 A N 0.139 122.916 122.820 -0.072 0.000 1.902 199 A HA -0.244 4.079 4.320 0.005 0.000 0.217 199 A C 2.334 179.417 177.584 -0.835 0.000 1.181 199 A CA 1.860 53.698 52.037 -0.331 0.000 0.623 199 A CB -0.783 18.116 19.000 -0.169 0.000 0.818 199 A HN 0.518 nan 8.150 nan 0.000 0.443 200 M N 0.421 119.593 119.600 -0.714 0.000 2.117 200 M HA -0.137 4.346 4.480 0.005 0.000 0.262 200 M C 2.066 178.146 176.300 -0.367 0.000 1.065 200 M CA 2.313 57.217 55.300 -0.661 0.000 1.114 200 M CB -0.238 32.267 32.600 -0.157 0.000 1.361 200 M HN 0.414 nan 8.290 nan 0.000 0.408 201 V N -2.009 117.759 119.914 -0.244 0.000 2.548 201 V HA -0.156 3.967 4.120 0.005 0.000 0.249 201 V C 1.895 177.913 176.094 -0.126 0.000 1.055 201 V CA 1.589 63.801 62.300 -0.147 0.000 1.065 201 V CB -1.043 30.715 31.823 -0.107 0.000 0.681 201 V HN 0.439 nan 8.190 nan 0.000 0.462 202 K N 1.410 121.723 120.400 -0.146 0.000 2.057 202 K HA 0.034 4.357 4.320 0.005 0.000 0.207 202 K C 2.460 178.971 176.600 -0.149 0.000 1.049 202 K CA 1.568 57.784 56.287 -0.118 0.000 0.931 202 K CB -0.564 31.875 32.500 -0.103 0.000 0.714 202 K HN 0.580 nan 8.250 nan 0.000 0.440 203 A N 1.322 123.986 122.820 -0.260 0.000 1.933 203 A HA -0.162 4.161 4.320 0.005 0.000 0.218 203 A C 2.133 179.661 177.584 -0.094 0.000 1.175 203 A CA 1.488 53.414 52.037 -0.186 0.000 0.628 203 A CB -0.465 18.367 19.000 -0.279 0.000 0.814 203 A HN 0.186 nan 8.150 nan 0.000 0.444 204 M N -0.567 118.972 119.600 -0.102 0.000 2.117 204 M HA -0.129 4.354 4.480 0.005 0.000 0.262 204 M C 2.530 178.805 176.300 -0.042 0.000 1.065 204 M CA 1.412 56.681 55.300 -0.052 0.000 1.114 204 M CB -0.404 32.166 32.600 -0.050 0.000 1.361 204 M HN 0.467 nan 8.290 nan 0.000 0.408 205 A N 0.484 123.274 122.820 -0.051 0.000 1.902 205 A HA -0.071 4.252 4.320 0.005 0.000 0.217 205 A C 2.387 179.951 177.584 -0.033 0.000 1.181 205 A CA 1.923 53.939 52.037 -0.036 0.000 0.623 205 A CB -0.975 18.004 19.000 -0.034 0.000 0.818 205 A HN 0.494 nan 8.150 nan 0.000 0.443 206 A N -0.223 122.571 122.820 -0.044 0.000 1.908 206 A HA -0.087 4.236 4.320 0.005 0.000 0.218 206 A C 2.174 179.736 177.584 -0.038 0.000 1.181 206 A CA 1.592 53.603 52.037 -0.042 0.000 0.627 206 A CB -0.604 18.366 19.000 -0.049 0.000 0.818 206 A HN 0.482 nan 8.150 nan 0.000 0.445 207 L N -1.176 120.028 121.223 -0.032 0.000 2.093 207 L HA -0.157 4.186 4.340 0.005 0.000 0.208 207 L C 2.655 179.517 176.870 -0.014 0.000 1.085 207 L CA 1.603 56.429 54.840 -0.024 0.000 0.755 207 L CB -0.452 41.599 42.059 -0.013 0.000 0.904 207 L HN 0.463 nan 8.230 nan 0.000 0.435 208 E N 1.072 121.265 120.200 -0.012 0.000 2.051 208 E HA -0.201 4.152 4.350 0.005 0.000 0.192 208 E C 2.072 178.671 176.600 -0.002 0.000 0.991 208 E CA 1.440 57.837 56.400 -0.005 0.000 0.799 208 E CB -0.175 29.521 29.700 -0.006 0.000 0.748 208 E HN 0.370 nan 8.360 nan 0.000 0.449 209 I N 0.424 120.989 120.570 -0.008 0.000 2.163 209 I HA -0.303 3.870 4.170 0.005 0.000 0.243 209 I C 2.408 178.526 176.117 0.000 0.000 1.085 209 I CA 1.161 62.459 61.300 -0.004 0.000 1.347 209 I CB -0.480 37.513 38.000 -0.010 0.000 1.044 209 I HN 0.201 nan 8.210 nan 0.000 0.408 210 A N 0.347 123.159 122.820 -0.013 0.000 1.892 210 A HA -0.316 4.007 4.320 0.005 0.000 0.218 210 A C 2.315 179.909 177.584 0.017 0.000 1.188 210 A CA 2.280 54.308 52.037 -0.014 0.000 0.631 210 A CB -0.780 18.195 19.000 -0.041 0.000 0.822 210 A HN 0.542 nan 8.150 nan 0.000 0.447 211 E N -0.194 120.015 120.200 0.016 0.000 2.077 211 E HA -0.225 4.128 4.350 0.005 0.000 0.193 211 E C 1.616 178.237 176.600 0.035 0.000 0.989 211 E CA 1.328 57.745 56.400 0.028 0.000 0.800 211 E CB -0.153 29.560 29.700 0.021 0.000 0.746 211 E HN 0.578 nan 8.360 nan 0.000 0.452 212 N N 0.283 119.000 118.700 0.028 0.000 2.289 212 N HA -0.131 4.612 4.740 0.005 0.000 0.184 212 N C 1.823 177.359 175.510 0.044 0.000 1.016 212 N CA 0.903 53.972 53.050 0.031 0.000 0.872 212 N CB -0.257 38.243 38.487 0.023 0.000 0.973 212 N HN 0.073 nan 8.380 nan 0.000 0.433 213 V N 1.674 121.621 119.914 0.054 0.000 2.324 213 V HA -0.270 3.853 4.120 0.005 0.000 0.250 213 V C 2.424 178.570 176.094 0.087 0.000 1.060 213 V CA 1.863 64.212 62.300 0.082 0.000 1.042 213 V CB -0.987 30.906 31.823 0.116 0.000 0.650 213 V HN 0.318 nan 8.190 nan 0.000 0.450 214 A N -0.112 122.757 122.820 0.083 0.000 1.908 214 A HA -0.281 4.042 4.320 0.005 0.000 0.218 214 A C 1.948 179.576 177.584 0.073 0.000 1.181 214 A CA 2.234 54.321 52.037 0.082 0.000 0.627 214 A CB -0.638 18.410 19.000 0.080 0.000 0.818 214 A HN 0.557 nan 8.150 nan 0.000 0.445 215 D N -0.625 119.812 120.400 0.061 0.000 2.178 215 D HA -0.051 4.592 4.640 0.005 0.000 0.202 215 D C 1.983 178.312 176.300 0.050 0.000 0.974 215 D CA 1.143 55.177 54.000 0.056 0.000 0.841 215 D CB -0.237 40.589 40.800 0.044 0.000 0.953 215 D HN 0.243 nan 8.370 nan 0.000 0.478 216 V N 0.257 120.198 119.914 0.045 0.000 2.323 216 V HA -0.179 3.944 4.120 0.005 0.000 0.244 216 V C 2.446 178.552 176.094 0.020 0.000 1.041 216 V CA 1.437 63.756 62.300 0.032 0.000 1.025 216 V CB -0.555 31.290 31.823 0.035 0.000 0.656 216 V HN 0.132 nan 8.190 nan 0.000 0.451 217 S N 0.040 115.757 115.700 0.028 0.000 2.359 217 S HA -0.193 4.280 4.470 0.005 0.000 0.224 217 S C 2.054 176.625 174.600 -0.048 0.000 1.035 217 S CA 1.679 59.873 58.200 -0.010 0.000 1.018 217 S CB -0.297 62.906 63.200 0.006 0.000 0.876 217 S HN 0.359 nan 8.310 nan 0.000 0.448 218 V N 1.729 121.665 119.914 0.036 0.000 2.287 218 V HA -0.215 3.908 4.120 0.005 0.000 0.248 218 V C 2.481 178.624 176.094 0.083 0.000 1.053 218 V CA 2.087 64.465 62.300 0.131 0.000 1.027 218 V CB -0.639 31.310 31.823 0.211 0.000 0.646 218 V HN 0.547 nan 8.190 nan 0.000 0.447 219 E N 0.257 120.488 120.200 0.053 0.000 2.038 219 E HA -0.230 4.123 4.350 0.005 0.000 0.195 219 E C 2.248 178.845 176.600 -0.005 0.000 1.000 219 E CA 1.663 58.086 56.400 0.039 0.000 0.803 219 E CB -0.488 29.232 29.700 0.033 0.000 0.750 219 E HN 0.588 nan 8.360 nan 0.000 0.448 220 G N -0.230 108.545 108.800 -0.042 0.000 2.443 220 G HA2 -0.226 3.737 3.960 0.005 0.000 0.219 220 G HA3 -0.226 3.737 3.960 0.005 0.000 0.219 220 G C 1.584 176.350 174.900 -0.224 0.000 1.131 220 G CA 0.852 45.912 45.100 -0.067 0.000 0.775 220 G HN 0.373 nan 8.290 nan 0.000 0.547 221 C N -0.895 118.195 119.300 -0.350 0.000 2.518 221 C HA 0.364 4.827 4.460 0.005 0.000 0.283 221 C C 2.013 176.597 174.990 -0.677 0.000 1.351 221 C CA 0.139 58.763 59.018 -0.657 0.000 1.745 221 C CB -0.622 26.529 27.740 -0.982 0.000 2.107 221 C HN 0.376 nan 8.230 nan 0.000 0.502 222 F N -0.878 119.026 119.950 -0.077 0.000 2.727 222 F HA 0.244 4.774 4.527 0.005 0.000 0.302 222 F C 1.769 177.549 175.800 -0.034 0.000 1.107 222 F CA 0.433 58.400 58.000 -0.054 0.000 1.277 222 F CB -0.325 38.655 39.000 -0.032 0.000 1.079 222 F HN -0.064 nan 8.300 nan 0.000 0.594 223 V N -1.517 118.462 119.914 0.109 0.000 2.840 223 V HA 0.077 4.200 4.120 0.005 0.000 0.234 223 V C 0.342 176.475 176.094 0.065 0.000 1.159 223 V CA 0.147 62.500 62.300 0.088 0.000 1.194 223 V CB -0.090 31.780 31.823 0.078 0.000 0.971 223 V HN -0.075 nan 8.190 nan 0.000 0.494 224 E N 1.133 121.369 120.200 0.060 0.000 2.366 224 E HA 0.039 4.392 4.350 0.005 0.000 0.266 224 E C 0.663 177.357 176.600 0.156 0.000 1.015 224 E CA 0.328 56.788 56.400 0.100 0.000 0.906 224 E CB 0.763 30.535 29.700 0.121 0.000 0.979 224 E HN 0.240 nan 8.360 nan 0.000 0.443 225 Q N 2.420 122.324 119.800 0.172 0.000 2.317 225 Q HA 0.080 4.423 4.340 0.005 0.000 0.220 225 Q C -0.459 175.705 176.000 0.273 0.000 0.873 225 Q CA 0.105 56.032 55.803 0.206 0.000 0.936 225 Q CB 0.470 29.274 28.738 0.109 0.000 1.105 225 Q HN 0.507 nan 8.270 nan 0.000 0.520 226 D N 1.920 122.416 120.400 0.160 0.000 2.347 226 D HA 0.030 4.673 4.640 0.005 0.000 0.235 226 D C 1.100 177.205 176.300 -0.325 0.000 1.149 226 D CA -0.046 53.943 54.000 -0.020 0.000 0.850 226 D CB 1.028 41.811 40.800 -0.029 0.000 1.061 226 D HN 0.061 nan 8.370 nan 0.000 0.487 227 K N 3.038 123.045 120.400 -0.656 0.000 2.211 227 K HA -0.160 4.163 4.320 0.005 0.000 0.204 227 K C 0.921 177.106 176.600 -0.691 0.000 1.047 227 K CA 1.088 56.558 56.287 -1.362 0.000 0.935 227 K CB 0.028 32.025 32.500 -0.838 0.000 0.728 227 K HN 0.405 nan 8.250 nan 0.000 0.452 228 E N 0.591 120.575 120.200 -0.360 0.000 2.265 228 E HA -0.114 4.239 4.350 0.005 0.000 0.196 228 E C 1.948 178.440 176.600 -0.180 0.000 0.996 228 E CA 0.881 57.153 56.400 -0.212 0.000 0.832 228 E CB 0.094 29.715 29.700 -0.131 0.000 0.756 228 E HN 0.425 nan 8.360 nan 0.000 0.491 229 R N -0.382 120.002 120.500 -0.194 0.000 2.121 229 R HA 0.008 4.351 4.340 0.005 0.000 0.206 229 R C 2.346 178.606 176.300 -0.067 0.000 1.094 229 R CA 0.740 56.780 56.100 -0.099 0.000 1.055 229 R CB -0.185 30.090 30.300 -0.040 0.000 0.964 229 R HN 0.316 nan 8.270 nan 0.000 0.473 230 Y N -0.513 119.753 120.300 -0.056 0.000 2.373 230 Y HA 0.007 4.560 4.550 0.005 0.000 0.293 230 Y C 1.828 177.659 175.900 -0.114 0.000 1.129 230 Y CA 0.218 58.271 58.100 -0.078 0.000 1.226 230 Y CB -0.469 37.948 38.460 -0.070 0.000 1.000 230 Y HN -0.296 nan 8.280 nan 0.000 0.549 231 V N 2.002 121.903 119.914 -0.021 0.000 2.261 231 V HA -0.172 3.951 4.120 0.005 0.000 0.246 231 V C -0.197 175.801 176.094 -0.161 0.000 1.047 231 V CA 1.972 64.252 62.300 -0.033 0.000 1.015 231 V CB -1.828 29.952 31.823 -0.071 0.000 0.642 231 V HN 0.303 nan 8.190 nan 0.000 0.446 232 P HA -0.140 nan 4.420 nan 0.000 0.215 232 P C 1.809 179.022 177.300 -0.145 0.000 1.153 232 P CA 1.593 64.611 63.100 -0.136 0.000 0.853 232 P CB -0.061 31.586 31.700 -0.087 0.000 0.788 233 I N -0.414 120.099 120.570 -0.095 0.000 2.127 233 I HA -0.224 3.949 4.170 0.005 0.000 0.241 233 I C 2.424 178.466 176.117 -0.124 0.000 1.075 233 I CA 1.629 62.886 61.300 -0.072 0.000 1.334 233 I CB -1.059 36.931 38.000 -0.016 0.000 1.040 233 I HN -0.117 nan 8.210 nan 0.000 0.405 234 V N -0.469 119.334 119.914 -0.184 0.000 2.407 234 V HA -0.188 3.935 4.120 0.005 0.000 0.248 234 V C 2.578 178.340 176.094 -0.553 0.000 1.055 234 V CA 1.628 63.764 62.300 -0.273 0.000 1.049 234 V CB -1.463 30.210 31.823 -0.250 0.000 0.662 234 V HN 0.349 nan 8.190 nan 0.000 0.455 235 A N 1.634 123.892 122.820 -0.937 0.000 1.972 235 A HA -0.161 4.162 4.320 0.005 0.000 0.219 235 A C 2.609 180.034 177.584 -0.264 0.000 1.169 235 A CA 2.538 53.963 52.037 -1.021 0.000 0.635 235 A CB -1.026 17.484 19.000 -0.817 0.000 0.810 235 A HN 0.986 nan 8.150 nan 0.000 0.446 236 S N 0.136 115.740 115.700 -0.160 0.000 2.402 236 S HA 0.050 4.523 4.470 0.005 0.000 0.229 236 S C 2.064 176.691 174.600 0.045 0.000 1.021 236 S CA 1.262 59.443 58.200 -0.031 0.000 0.974 236 S CB -0.624 62.557 63.200 -0.032 0.000 0.800 236 S HN 0.892 nan 8.310 nan 0.000 0.484 237 A N 1.650 124.512 122.820 0.070 0.000 1.933 237 A HA -0.094 4.229 4.320 0.005 0.000 0.218 237 A C 2.021 179.765 177.584 0.267 0.000 1.175 237 A CA 1.807 53.940 52.037 0.159 0.000 0.628 237 A CB -1.120 17.985 19.000 0.176 0.000 0.814 237 A HN 0.666 nan 8.150 nan 0.000 0.444 238 H N -0.098 119.063 119.070 0.152 0.000 2.395 238 H HA -0.002 4.557 4.556 0.005 0.000 0.299 238 H C 2.066 177.494 175.328 0.166 0.000 1.070 238 H CA 1.380 57.593 56.048 0.275 0.000 1.356 238 H CB 0.028 30.037 29.762 0.412 0.000 1.401 238 H HN 0.450 nan 8.280 nan 0.000 0.524 239 E N 0.283 120.619 120.200 0.226 0.000 2.077 239 E HA -0.164 4.189 4.350 0.005 0.000 0.193 239 E C 2.212 178.859 176.600 0.078 0.000 0.989 239 E CA 0.869 57.345 56.400 0.126 0.000 0.800 239 E CB -0.254 29.496 29.700 0.084 0.000 0.746 239 E HN 0.535 nan 8.360 nan 0.000 0.452 240 M N -0.170 119.475 119.600 0.074 0.000 2.080 240 M HA -0.198 4.285 4.480 0.005 0.000 0.260 240 M C 2.433 178.742 176.300 0.014 0.000 1.068 240 M CA 1.457 56.782 55.300 0.041 0.000 1.109 240 M CB -0.312 32.316 32.600 0.047 0.000 1.342 240 M HN 0.070 nan 8.290 nan 0.000 0.405 241 M N 0.207 119.811 119.600 0.006 0.000 2.159 241 M HA -0.165 4.318 4.480 0.005 0.000 0.263 241 M C 2.113 178.357 176.300 -0.093 0.000 1.063 241 M CA 1.792 57.034 55.300 -0.096 0.000 1.110 241 M CB -0.438 32.002 32.600 -0.266 0.000 1.374 241 M HN 0.099 nan 8.290 nan 0.000 0.411 242 R N -0.229 120.252 120.500 -0.031 0.000 2.091 242 R HA -0.172 4.171 4.340 0.005 0.000 0.238 242 R C 1.772 178.061 176.300 -0.018 0.000 1.136 242 R CA 1.519 57.610 56.100 -0.015 0.000 0.959 242 R CB -0.087 30.233 30.300 0.034 0.000 0.856 242 R HN 0.186 nan 8.270 nan 0.000 0.437 243 K N 0.166 120.561 120.400 -0.008 0.000 2.155 243 K HA 0.028 4.351 4.320 0.005 0.000 0.203 243 K C 1.936 178.521 176.600 -0.024 0.000 1.052 243 K CA 1.107 57.388 56.287 -0.010 0.000 0.948 243 K CB -0.287 32.212 32.500 -0.001 0.000 0.728 243 K HN 0.289 nan 8.250 nan 0.000 0.448 244 A N 1.595 124.394 122.820 -0.036 0.000 1.908 244 A HA -0.140 4.183 4.320 0.005 0.000 0.218 244 A C 2.399 179.951 177.584 -0.054 0.000 1.181 244 A CA 2.172 54.180 52.037 -0.048 0.000 0.627 244 A CB -0.574 18.389 19.000 -0.062 0.000 0.818 244 A HN 0.286 nan 8.150 nan 0.000 0.445 245 A N -0.318 122.465 122.820 -0.062 0.000 1.898 245 A HA -0.146 4.177 4.320 0.005 0.000 0.216 245 A C 1.909 179.473 177.584 -0.034 0.000 1.181 245 A CA 1.542 53.545 52.037 -0.057 0.000 0.620 245 A CB -0.497 18.464 19.000 -0.066 0.000 0.819 245 A HN 0.640 nan 8.150 nan 0.000 0.442 246 E N -0.280 119.904 120.200 -0.026 0.000 2.110 246 E HA -0.139 4.214 4.350 0.005 0.000 0.193 246 E C 1.923 178.512 176.600 -0.019 0.000 0.988 246 E CA 0.968 57.358 56.400 -0.017 0.000 0.804 246 E CB -0.255 29.438 29.700 -0.012 0.000 0.745 246 E HN 0.610 nan 8.360 nan 0.000 0.458 247 L N 0.547 121.755 121.223 -0.026 0.000 2.056 247 L HA -0.177 4.166 4.340 0.005 0.000 0.207 247 L C 2.567 179.416 176.870 -0.035 0.000 1.078 247 L CA 0.986 55.807 54.840 -0.032 0.000 0.749 247 L CB -0.375 41.661 42.059 -0.038 0.000 0.901 247 L HN 0.140 nan 8.230 nan 0.000 0.433 248 A N -0.166 122.636 122.820 -0.030 0.000 1.908 248 A HA -0.336 3.987 4.320 0.005 0.000 0.218 248 A C 1.939 179.532 177.584 0.013 0.000 1.181 248 A CA 2.336 54.367 52.037 -0.010 0.000 0.627 248 A CB -0.804 18.188 19.000 -0.014 0.000 0.818 248 A HN 0.501 nan 8.150 nan 0.000 0.445 249 D N -0.848 119.554 120.400 0.005 0.000 2.117 249 D HA -0.160 4.483 4.640 0.005 0.000 0.197 249 D C 1.933 178.242 176.300 0.015 0.000 0.987 249 D CA 1.586 55.595 54.000 0.015 0.000 0.829 249 D CB -0.111 40.693 40.800 0.006 0.000 0.961 249 D HN 0.624 nan 8.370 nan 0.000 0.460 250 E N -0.188 120.012 120.200 -0.000 0.000 2.077 250 E HA -0.196 4.157 4.350 0.005 0.000 0.193 250 E C 2.163 178.763 176.600 -0.001 0.000 0.989 250 E CA 0.859 57.256 56.400 -0.005 0.000 0.800 250 E CB -0.176 29.513 29.700 -0.018 0.000 0.746 250 E HN 0.381 nan 8.360 nan 0.000 0.452 251 A N 1.497 124.307 122.820 -0.017 0.000 1.883 251 A HA -0.258 4.065 4.320 0.005 0.000 0.217 251 A C 2.111 179.748 177.584 0.088 0.000 1.186 251 A CA 1.889 53.903 52.037 -0.038 0.000 0.624 251 A CB -0.522 18.384 19.000 -0.157 0.000 0.822 251 A HN 0.094 nan 8.150 nan 0.000 0.444 252 R N -0.607 119.966 120.500 0.122 0.000 2.092 252 R HA -0.116 4.227 4.340 0.005 0.000 0.231 252 R C 1.970 178.327 176.300 0.095 0.000 1.119 252 R CA 1.478 57.666 56.100 0.146 0.000 0.970 252 R CB -0.167 30.202 30.300 0.115 0.000 0.864 252 R HN 0.484 nan 8.270 nan 0.000 0.440 253 E N 0.678 120.913 120.200 0.058 0.000 2.110 253 E HA -0.198 4.155 4.350 0.005 0.000 0.193 253 E C 2.051 178.676 176.600 0.041 0.000 0.988 253 E CA 0.923 57.345 56.400 0.037 0.000 0.804 253 E CB -0.152 29.558 29.700 0.017 0.000 0.745 253 E HN 0.427 nan 8.360 nan 0.000 0.458 254 L N 1.152 122.405 121.223 0.050 0.000 2.012 254 L HA -0.207 4.136 4.340 0.005 0.000 0.210 254 L C 2.449 179.367 176.870 0.081 0.000 1.073 254 L CA 1.180 56.054 54.840 0.056 0.000 0.748 254 L CB -0.317 41.777 42.059 0.059 0.000 0.891 254 L HN 0.056 nan 8.230 nan 0.000 0.431 255 E N 0.326 120.597 120.200 0.119 0.000 2.085 255 E HA -0.233 4.120 4.350 0.005 0.000 0.194 255 E C 2.130 178.780 176.600 0.082 0.000 0.994 255 E CA 1.197 57.673 56.400 0.128 0.000 0.801 255 E CB -0.149 29.653 29.700 0.170 0.000 0.743 255 E HN 0.475 nan 8.360 nan 0.000 0.453 256 K N 0.814 121.253 120.400 0.065 0.000 2.063 256 K HA -0.123 4.200 4.320 0.005 0.000 0.208 256 K C 2.338 178.949 176.600 0.020 0.000 1.048 256 K CA 1.590 57.898 56.287 0.035 0.000 0.928 256 K CB -0.250 32.259 32.500 0.016 0.000 0.713 256 K HN 0.101 nan 8.250 nan 0.000 0.442 257 S N 0.720 116.434 115.700 0.024 0.000 2.442 257 S HA -0.133 4.340 4.470 0.005 0.000 0.236 257 S C 1.186 175.799 174.600 0.021 0.000 1.007 257 S CA 1.425 59.633 58.200 0.014 0.000 0.965 257 S CB -0.273 62.935 63.200 0.013 0.000 0.773 257 S HN 0.316 nan 8.310 nan 0.000 0.504 258 N N 0.972 119.694 118.700 0.038 0.000 2.203 258 N HA 0.161 4.904 4.740 0.005 0.000 0.207 258 N C -0.563 174.973 175.510 0.045 0.000 1.130 258 N CA 0.372 53.447 53.050 0.042 0.000 0.861 258 N CB 0.255 38.775 38.487 0.055 0.000 1.005 258 N HN 0.299 nan 8.380 nan 0.000 0.507 259 D N 0.657 121.083 120.400 0.044 0.000 2.697 259 D HA -0.223 4.420 4.640 0.005 0.000 0.235 259 D C -0.186 176.157 176.300 0.072 0.000 1.167 259 D CA 0.728 54.764 54.000 0.061 0.000 0.656 259 D CB -1.066 39.769 40.800 0.059 0.000 1.025 259 D HN 0.418 nan 8.370 nan 0.000 0.419 260 A N -0.055 122.807 122.820 0.069 0.000 2.605 260 A HA 0.420 4.744 4.320 0.005 0.000 0.292 260 A C 0.349 177.964 177.584 0.051 0.000 1.055 260 A CA -0.110 51.962 52.037 0.059 0.000 0.969 260 A CB 0.775 19.811 19.000 0.060 0.000 1.236 260 A HN 0.189 nan 8.150 nan 0.000 0.534 261 V N 1.584 121.535 119.914 0.062 0.000 2.425 261 V HA 0.052 4.175 4.120 0.005 0.000 0.276 261 V C 0.446 176.545 176.094 0.008 0.000 1.017 261 V CA -0.121 62.205 62.300 0.043 0.000 1.062 261 V CB 0.338 32.205 31.823 0.073 0.000 0.997 261 V HN 0.541 nan 8.190 nan 0.000 0.476 262 L N 8.025 129.220 121.223 -0.047 0.000 2.462 262 L HA 0.284 4.627 4.340 0.005 0.000 0.272 262 L C 0.392 177.231 176.870 -0.050 0.000 1.166 262 L CA 0.760 55.561 54.840 -0.066 0.000 0.880 262 L CB -0.009 41.973 42.059 -0.128 0.000 1.142 262 L HN 0.597 nan 8.230 nan 0.000 0.473 263 R N 2.705 123.181 120.500 -0.040 0.000 2.561 263 R HA 0.570 4.913 4.340 0.005 0.000 0.297 263 R C -0.612 175.654 176.300 -0.057 0.000 0.969 263 R CA -0.295 55.782 56.100 -0.039 0.000 0.879 263 R CB 1.706 31.988 30.300 -0.029 0.000 1.178 263 R HN 0.695 nan 8.270 nan 0.000 0.445 264 T N -0.385 114.126 114.554 -0.071 0.000 3.410 264 T HA 0.331 4.684 4.350 0.005 0.000 0.328 264 T C -2.314 172.282 174.700 -0.174 0.000 1.567 264 T CA -1.802 60.234 62.100 -0.106 0.000 1.626 264 T CB 0.722 69.528 68.868 -0.102 0.000 0.939 264 T HN 0.282 nan 8.240 nan 0.000 0.656 265 P HA 0.347 nan 4.420 nan 0.000 0.276 265 P C -0.589 176.591 177.300 -0.199 0.000 1.244 265 P CA -0.421 62.595 63.100 -0.140 0.000 0.801 265 P CB 0.716 32.387 31.700 -0.049 0.000 1.006 266 H N -0.478 118.602 119.070 0.016 0.000 2.525 266 H HA 0.479 5.039 4.556 0.006 0.000 0.339 266 H C 0.597 175.930 175.328 0.008 0.000 1.109 266 H CA -0.250 55.809 56.048 0.019 0.000 1.352 266 H CB 0.607 30.387 29.762 0.030 0.000 1.461 266 H HN 0.498 nan 8.280 nan 0.000 0.533 267 A N 4.159 127.054 122.820 0.124 0.000 2.313 267 A HA 0.222 4.545 4.320 0.005 0.000 0.261 267 A C -1.324 176.302 177.584 0.070 0.000 1.090 267 A CA -1.370 50.710 52.037 0.072 0.000 0.807 267 A CB 0.044 19.071 19.000 0.043 0.000 1.055 267 A HN 0.616 nan 8.150 nan 0.000 0.492 268 P HA -0.142 nan 4.420 nan 0.000 0.219 268 P C 0.385 177.690 177.300 0.010 0.000 1.146 268 P CA 1.648 64.758 63.100 0.015 0.000 0.808 268 P CB 0.020 31.723 31.700 0.005 0.000 0.779 269 D N -2.091 118.321 120.400 0.021 0.000 2.340 269 D HA 0.088 4.731 4.640 0.005 0.000 0.220 269 D C 1.453 177.774 176.300 0.035 0.000 1.039 269 D CA 0.583 54.594 54.000 0.019 0.000 0.866 269 D CB -0.812 39.998 40.800 0.018 0.000 0.913 269 D HN 0.227 nan 8.370 nan 0.000 0.523 270 G N 0.540 109.374 108.800 0.058 0.000 2.213 270 G HA2 -0.331 3.632 3.960 0.005 0.000 0.236 270 G HA3 -0.331 3.632 3.960 0.005 0.000 0.236 270 G C 0.281 175.283 174.900 0.171 0.000 0.991 270 G CA 0.093 45.250 45.100 0.096 0.000 0.629 270 G HN 0.654 nan 8.290 nan 0.000 0.517 271 K N 1.198 121.666 120.400 0.112 0.000 2.484 271 K HA 0.370 4.693 4.320 0.005 0.000 0.280 271 K C 0.463 177.117 176.600 0.091 0.000 1.013 271 K CA -0.124 56.217 56.287 0.090 0.000 1.029 271 K CB 0.474 33.005 32.500 0.050 0.000 0.902 271 K HN 0.096 nan 8.250 nan 0.000 0.481 272 V N 7.112 127.060 119.914 0.056 0.000 2.455 272 V HA 0.149 4.272 4.120 0.005 0.000 0.273 272 V C 0.434 176.501 176.094 -0.046 0.000 1.045 272 V CA -0.385 61.889 62.300 -0.044 0.000 0.976 272 V CB 0.385 32.179 31.823 -0.048 0.000 0.993 272 V HN 0.653 nan 8.190 nan 0.000 0.475 273 L N 3.647 124.829 121.223 -0.069 0.000 2.440 273 L HA 0.701 5.044 4.340 0.005 0.000 0.262 273 L C 0.399 177.233 176.870 -0.060 0.000 1.072 273 L CA -0.185 54.627 54.840 -0.048 0.000 0.798 273 L CB 1.383 43.419 42.059 -0.038 0.000 1.307 273 L HN 0.599 nan 8.230 nan 0.000 0.475 274 S N -0.750 114.923 115.700 -0.045 0.000 2.541 274 S HA 0.680 5.153 4.470 0.005 0.000 0.271 274 S C -1.613 172.965 174.600 -0.038 0.000 1.133 274 S CA -0.788 57.385 58.200 -0.045 0.000 0.876 274 S CB 1.474 64.653 63.200 -0.036 0.000 1.105 274 S HN 0.640 nan 8.310 nan 0.000 0.470 275 K N 1.585 121.962 120.400 -0.038 0.000 2.579 275 K HA 0.591 4.915 4.320 0.005 0.000 0.284 275 K C -0.314 176.274 176.600 -0.020 0.000 0.990 275 K CA -1.000 55.269 56.287 -0.029 0.000 0.880 275 K CB 1.276 33.752 32.500 -0.039 0.000 1.488 275 K HN 0.420 nan 8.250 nan 0.000 0.425 276 R N -0.081 120.416 120.500 -0.005 0.000 2.320 276 R HA 0.187 4.530 4.340 0.005 0.000 0.193 276 R C -0.274 176.050 176.300 0.041 0.000 0.885 276 R CA -0.164 55.943 56.100 0.012 0.000 1.085 276 R CB 0.570 30.877 30.300 0.011 0.000 1.253 276 R HN 0.433 nan 8.270 nan 0.000 0.636 277 K N 1.366 121.790 120.400 0.040 0.000 2.270 277 K HA 0.019 4.342 4.320 0.005 0.000 0.276 277 K C 0.619 177.277 176.600 0.097 0.000 1.023 277 K CA -0.029 56.303 56.287 0.076 0.000 0.955 277 K CB 0.822 33.356 32.500 0.057 0.000 0.975 277 K HN -0.028 nan 8.250 nan 0.000 0.471 278 F N 2.223 122.176 119.950 0.004 0.000 2.091 278 F HA -0.242 4.287 4.527 0.004 0.000 0.299 278 F C 1.584 177.386 175.800 0.003 0.000 1.103 278 F CA 1.685 59.688 58.000 0.005 0.000 1.228 278 F CB 0.194 39.198 39.000 0.007 0.000 0.984 278 F HN 0.351 nan 8.300 nan 0.000 0.477 279 M N 0.500 120.121 119.600 0.035 0.000 2.495 279 M HA 0.070 4.553 4.480 0.005 0.000 0.237 279 M C 0.230 176.494 176.300 -0.059 0.000 1.131 279 M CA 0.179 55.444 55.300 -0.057 0.000 1.032 279 M CB -1.495 31.149 32.600 0.074 0.000 1.513 279 M HN 0.184 nan 8.290 nan 0.000 0.488 280 E N 1.745 121.919 120.200 -0.044 0.000 2.344 280 E HA 0.017 4.370 4.350 0.005 0.000 0.270 280 E C -0.806 175.755 176.600 -0.065 0.000 1.021 280 E CA -0.270 56.108 56.400 -0.037 0.000 0.887 280 E CB 0.803 30.493 29.700 -0.015 0.000 0.997 280 E HN 0.073 nan 8.360 nan 0.000 0.429 281 D N 6.028 126.396 120.400 -0.052 0.000 2.424 281 D HA 0.110 4.753 4.640 0.005 0.000 0.244 281 D C -2.103 174.169 176.300 -0.046 0.000 1.134 281 D CA -1.224 52.743 54.000 -0.054 0.000 0.881 281 D CB 0.905 41.681 40.800 -0.040 0.000 1.191 281 D HN 0.368 nan 8.370 nan 0.000 0.445 282 P HA 0.132 nan 4.420 nan 0.000 0.276 282 P C -0.414 176.867 177.300 -0.031 0.000 1.230 282 P CA -0.035 63.039 63.100 -0.042 0.000 0.776 282 P CB 1.374 33.045 31.700 -0.048 0.000 0.888 283 E N 0.000 120.184 120.200 -0.026 0.000 2.725 283 E HA 0.000 4.353 4.350 0.005 0.000 0.291 283 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 283 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440