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_D 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 0.000 174.691 174.700 -0.015 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 2 T CB 0.000 68.868 68.868 0.000 0.000 0.612 3 V N 2.020 121.915 119.914 -0.032 0.000 2.347 3 V HA 0.749 4.871 4.120 0.004 0.000 0.280 3 V C 0.576 176.640 176.094 -0.051 0.000 1.021 3 V CA -0.753 61.517 62.300 -0.051 0.000 0.847 3 V CB 1.108 32.889 31.823 -0.071 0.000 0.990 3 V HN 1.159 nan 8.190 nan 0.000 0.444 4 A N 5.803 128.610 122.820 -0.022 0.000 2.354 4 A HA 0.672 4.995 4.320 0.004 0.000 0.269 4 A C 0.052 177.616 177.584 -0.034 0.000 1.109 4 A CA -0.385 51.664 52.037 0.020 0.000 0.800 4 A CB 0.440 19.522 19.000 0.137 0.000 1.045 4 A HN 0.810 nan 8.150 nan 0.000 0.489 5 K N 0.500 120.849 120.400 -0.086 0.000 2.378 5 K HA 0.709 5.031 4.320 0.004 0.000 0.252 5 K C -0.869 175.627 176.600 -0.173 0.000 0.931 5 K CA -0.436 55.758 56.287 -0.155 0.000 0.794 5 K CB 2.486 34.641 32.500 -0.576 0.000 1.181 5 K HN 0.874 nan 8.250 nan 0.000 0.425 6 A N 2.993 125.831 122.820 0.029 0.000 2.549 6 A HA 0.664 4.986 4.320 0.004 0.000 0.297 6 A C -1.208 176.311 177.584 -0.108 0.000 1.061 6 A CA -0.769 51.012 52.037 -0.426 0.000 0.690 6 A CB 0.959 19.223 19.000 -1.226 0.000 1.287 6 A HN 0.671 nan 8.150 nan 0.000 0.402 7 I N 1.126 121.510 120.570 -0.311 0.000 2.377 7 I HA 0.449 4.621 4.170 0.004 0.000 0.293 7 I C -1.272 174.613 176.117 -0.387 0.000 0.987 7 I CA -0.312 60.874 61.300 -0.190 0.000 1.185 7 I CB 1.465 39.393 38.000 -0.120 0.000 1.341 7 I HN 0.531 nan 8.210 nan 0.000 0.455 8 F N 6.202 126.045 119.950 -0.178 0.000 2.427 8 F HA 0.535 5.064 4.527 0.004 0.000 0.346 8 F C 0.170 175.900 175.800 -0.115 0.000 1.120 8 F CA -0.533 57.361 58.000 -0.177 0.000 1.033 8 F CB 1.256 40.100 39.000 -0.261 0.000 1.126 8 F HN 0.151 nan 8.300 nan 0.000 0.462 9 I N 4.037 124.645 120.570 0.063 0.000 2.378 9 I HA 0.376 4.548 4.170 0.004 0.000 0.291 9 I C -0.696 175.367 176.117 -0.090 0.000 0.992 9 I CA -0.833 60.489 61.300 0.036 0.000 1.154 9 I CB 1.534 39.626 38.000 0.153 0.000 1.315 9 I HN 0.484 nan 8.210 nan 0.000 0.448 10 K N 6.050 126.398 120.400 -0.087 0.000 2.483 10 K HA 0.574 4.896 4.320 0.004 0.000 0.256 10 K C -1.501 175.035 176.600 -0.107 0.000 0.961 10 K CA -0.478 55.720 56.287 -0.149 0.000 0.873 10 K CB 1.772 34.218 32.500 -0.091 0.000 1.107 10 K HN 0.556 nan 8.250 nan 0.000 0.432 11 C N 2.220 121.421 119.300 -0.165 0.000 2.396 11 C HA 0.812 5.274 4.460 0.004 0.000 0.321 11 C C 0.784 175.767 174.990 -0.012 0.000 1.233 11 C CA -0.446 58.563 59.018 -0.015 0.000 1.440 11 C CB 0.290 28.114 27.740 0.140 0.000 2.110 11 C HN 1.116 nan 8.230 nan 0.000 0.473 12 G N 3.790 112.599 108.800 0.015 0.000 2.725 12 G HA2 -0.046 3.916 3.960 0.004 0.000 0.220 12 G HA3 -0.046 3.916 3.960 0.004 0.000 0.220 12 G C -1.115 173.788 174.900 0.005 0.000 1.357 12 G CA -0.301 44.814 45.100 0.024 0.000 0.866 12 G HN 0.944 nan 8.290 nan 0.000 0.548 13 N N -1.369 117.345 118.700 0.023 0.000 2.310 13 N HA 0.730 5.473 4.740 0.004 0.000 0.292 13 N C -1.150 174.392 175.510 0.054 0.000 1.049 13 N CA -0.663 52.404 53.050 0.028 0.000 0.849 13 N CB 1.585 40.093 38.487 0.035 0.000 1.532 13 N HN 0.682 nan 8.380 nan 0.000 0.479 14 L N 1.357 122.616 121.223 0.059 0.000 2.350 14 L HA 0.641 4.983 4.340 0.004 0.000 0.260 14 L C 1.569 178.509 176.870 0.117 0.000 1.015 14 L CA -0.394 54.504 54.840 0.097 0.000 0.821 14 L CB 1.772 43.888 42.059 0.093 0.000 1.370 14 L HN 0.762 nan 8.230 nan 0.000 0.416 15 G N 0.048 108.942 108.800 0.158 0.000 2.440 15 G HA2 -0.217 3.746 3.960 0.004 0.000 0.218 15 G HA3 -0.217 3.746 3.960 0.004 0.000 0.218 15 G C 0.982 176.054 174.900 0.287 0.000 1.154 15 G CA 1.524 46.752 45.100 0.214 0.000 0.767 15 G HN 0.646 nan 8.290 nan 0.000 0.552 16 T N 1.243 115.966 114.554 0.282 0.000 2.857 16 T HA -0.105 4.248 4.350 0.004 0.000 0.266 16 T C 2.900 177.656 174.700 0.094 0.000 1.048 16 T CA 1.742 64.017 62.100 0.291 0.000 1.139 16 T CB -0.293 68.753 68.868 0.296 0.000 0.874 16 T HN 0.526 nan 8.240 nan 0.000 0.455 17 S N 1.511 117.253 115.700 0.069 0.000 2.406 17 S HA 0.011 4.484 4.470 0.004 0.000 0.228 17 S C 2.105 176.666 174.600 -0.064 0.000 1.020 17 S CA 0.691 58.891 58.200 -0.000 0.000 0.965 17 S CB -0.578 62.609 63.200 -0.022 0.000 0.798 17 S HN 0.406 nan 8.310 nan 0.000 0.488 18 M N 0.015 119.593 119.600 -0.037 0.000 2.159 18 M HA 0.059 4.542 4.480 0.004 0.000 0.263 18 M C 1.655 177.870 176.300 -0.142 0.000 1.063 18 M CA 1.455 56.717 55.300 -0.063 0.000 1.110 18 M CB -0.126 32.474 32.600 -0.001 0.000 1.374 18 M HN 0.280 nan 8.290 nan 0.000 0.411 19 M N -0.345 119.133 119.600 -0.204 0.000 2.414 19 M HA 0.058 4.540 4.480 0.004 0.000 0.251 19 M C 1.953 178.006 176.300 -0.412 0.000 1.116 19 M CA 0.418 55.504 55.300 -0.355 0.000 1.056 19 M CB -0.336 31.885 32.600 -0.632 0.000 1.388 19 M HN 0.481 nan 8.290 nan 0.000 0.487 20 M N 0.721 120.112 119.600 -0.347 0.000 2.088 20 M HA -0.241 4.242 4.480 0.004 0.000 0.256 20 M C 1.336 177.296 176.300 -0.565 0.000 1.071 20 M CA 2.421 57.525 55.300 -0.326 0.000 1.097 20 M CB -1.407 31.112 32.600 -0.135 0.000 1.315 20 M HN 0.137 nan 8.290 nan 0.000 0.406 21 D N 0.739 120.581 120.400 -0.930 0.000 2.144 21 D HA -0.167 4.476 4.640 0.004 0.000 0.200 21 D C 1.964 177.956 176.300 -0.514 0.000 0.978 21 D CA 1.604 54.865 54.000 -1.231 0.000 0.833 21 D CB -0.631 39.277 40.800 -1.487 0.000 0.961 21 D HN 0.547 nan 8.370 nan 0.000 0.470 22 M N 0.121 119.502 119.600 -0.365 0.000 2.319 22 M HA 0.031 4.514 4.480 0.004 0.000 0.265 22 M C 2.331 178.556 176.300 -0.124 0.000 1.068 22 M CA 0.679 55.864 55.300 -0.192 0.000 1.118 22 M CB -0.138 32.355 32.600 -0.178 0.000 1.395 22 M HN -0.039 nan 8.290 nan 0.000 0.435 23 L N 0.039 121.162 121.223 -0.167 0.000 2.353 23 L HA -0.154 4.189 4.340 0.004 0.000 0.220 23 L C 1.885 178.815 176.870 0.099 0.000 1.133 23 L CA 0.680 55.484 54.840 -0.061 0.000 0.798 23 L CB -0.535 41.455 42.059 -0.115 0.000 0.922 23 L HN 0.387 nan 8.230 nan 0.000 0.445 24 L N -1.308 119.944 121.223 0.049 0.000 2.529 24 L HA 0.121 4.463 4.340 0.004 0.000 0.223 24 L C 0.214 176.998 176.870 -0.143 0.000 1.113 24 L CA 0.271 55.154 54.840 0.073 0.000 0.861 24 L CB 0.069 42.230 42.059 0.169 0.000 1.012 24 L HN 0.105 nan 8.230 nan 0.000 0.461 25 D N 0.208 120.594 120.400 -0.023 0.000 3.118 25 D HA -0.017 4.626 4.640 0.004 0.000 0.286 25 D C 1.224 177.528 176.300 0.005 0.000 1.255 25 D CA 0.032 53.998 54.000 -0.057 0.000 0.748 25 D CB 0.557 41.328 40.800 -0.049 0.000 1.332 25 D HN 0.137 nan 8.370 nan 0.000 0.575 26 E N 0.505 120.743 120.200 0.064 0.000 2.333 26 E HA -0.139 4.213 4.350 0.004 0.000 0.198 26 E C 0.692 177.309 176.600 0.027 0.000 1.007 26 E CA 0.624 57.054 56.400 0.049 0.000 0.845 26 E CB 0.146 29.894 29.700 0.080 0.000 0.766 26 E HN 0.351 nan 8.360 nan 0.000 0.507 27 R N -0.399 120.116 120.500 0.026 0.000 2.565 27 R HA 0.383 4.726 4.340 0.004 0.000 0.347 27 R C 0.485 176.782 176.300 -0.006 0.000 1.010 27 R CA 0.374 56.480 56.100 0.010 0.000 1.126 27 R CB 0.793 31.103 30.300 0.015 0.000 1.331 27 R HN 0.199 nan 8.270 nan 0.000 0.552 28 A N 2.220 125.030 122.820 -0.017 0.000 2.847 28 A HA -0.223 4.100 4.320 0.004 0.000 0.263 28 A C 0.584 178.144 177.584 -0.040 0.000 1.391 28 A CA 1.652 53.668 52.037 -0.035 0.000 0.866 28 A CB -1.738 17.244 19.000 -0.031 0.000 1.057 28 A HN 0.598 nan 8.150 nan 0.000 0.673 29 D N -1.386 118.996 120.400 -0.031 0.000 2.431 29 D HA 0.188 4.830 4.640 0.004 0.000 0.213 29 D C 0.514 176.792 176.300 -0.036 0.000 1.130 29 D CA -0.135 53.849 54.000 -0.027 0.000 0.834 29 D CB -0.125 40.669 40.800 -0.010 0.000 0.985 29 D HN 0.607 nan 8.370 nan 0.000 0.504 30 R N 0.654 121.116 120.500 -0.063 0.000 2.442 30 R HA 0.198 4.540 4.340 0.004 0.000 0.291 30 R C 0.346 176.593 176.300 -0.089 0.000 1.069 30 R CA 0.129 56.181 56.100 -0.081 0.000 1.022 30 R CB 0.801 31.018 30.300 -0.140 0.000 0.976 30 R HN 0.099 nan 8.270 nan 0.000 0.443 31 E N 0.828 120.990 120.200 -0.064 0.000 2.474 31 E HA -0.068 4.284 4.350 0.004 0.000 0.195 31 E C 0.121 176.681 176.600 -0.067 0.000 1.039 31 E CA 0.234 56.598 56.400 -0.061 0.000 0.881 31 E CB 0.447 30.125 29.700 -0.037 0.000 0.970 31 E HN 0.559 nan 8.360 nan 0.000 0.486 32 D N -0.091 120.264 120.400 -0.075 0.000 2.431 32 D HA -0.005 4.638 4.640 0.004 0.000 0.213 32 D C 0.224 176.467 176.300 -0.096 0.000 1.130 32 D CA -0.052 53.911 54.000 -0.060 0.000 0.834 32 D CB 0.229 41.016 40.800 -0.021 0.000 0.985 32 D HN 0.012 nan 8.370 nan 0.000 0.504 33 V N -2.981 116.818 119.914 -0.191 0.000 3.007 33 V HA 0.772 4.895 4.120 0.004 0.000 0.311 33 V C -1.224 174.594 176.094 -0.460 0.000 1.120 33 V CA -1.003 61.086 62.300 -0.352 0.000 0.980 33 V CB 2.265 33.747 31.823 -0.568 0.000 1.033 33 V HN 0.026 nan 8.190 nan 0.000 0.429 34 E N 1.977 121.898 120.200 -0.465 0.000 2.278 34 E HA 0.667 5.020 4.350 0.004 0.000 0.272 34 E C -1.979 174.598 176.600 -0.038 0.000 0.890 34 E CA -0.518 55.732 56.400 -0.249 0.000 0.770 34 E CB 1.996 31.707 29.700 0.020 0.000 1.212 34 E HN 0.707 nan 8.360 nan 0.000 0.415 35 F N 2.381 122.427 119.950 0.160 0.000 2.561 35 F HA 0.653 5.183 4.527 0.004 0.000 0.321 35 F C 0.456 176.223 175.800 -0.056 0.000 1.065 35 F CA -1.365 56.722 58.000 0.146 0.000 0.934 35 F CB 1.634 40.731 39.000 0.161 0.000 1.215 35 F HN 0.122 nan 8.300 nan 0.000 0.471 36 R N 1.296 121.829 120.500 0.055 0.000 2.740 36 R HA 0.723 5.066 4.340 0.004 0.000 0.282 36 R C -1.472 174.832 176.300 0.008 0.000 0.969 36 R CA -1.003 55.004 56.100 -0.154 0.000 0.918 36 R CB 2.333 32.342 30.300 -0.486 0.000 1.175 36 R HN 0.416 nan 8.270 nan 0.000 0.464 37 V N 2.542 122.439 119.914 -0.027 0.000 2.531 37 V HA 0.537 4.659 4.120 0.004 0.000 0.301 37 V C -0.116 175.957 176.094 -0.035 0.000 1.034 37 V CA -0.839 61.459 62.300 -0.003 0.000 0.865 37 V CB 1.951 33.748 31.823 -0.043 0.000 0.995 37 V HN 0.630 nan 8.190 nan 0.000 0.424 38 V N 1.566 121.469 119.914 -0.018 0.000 3.078 38 V HA 1.159 5.282 4.120 0.004 0.000 0.311 38 V C -0.077 176.013 176.094 -0.006 0.000 1.138 38 V CA -0.006 62.281 62.300 -0.021 0.000 1.007 38 V CB 1.738 33.546 31.823 -0.024 0.000 1.045 38 V HN 1.322 nan 8.190 nan 0.000 0.432 39 G N 0.876 109.674 108.800 -0.004 0.000 2.349 39 G HA2 0.542 4.505 3.960 0.004 0.000 0.294 39 G HA3 0.542 4.505 3.960 0.004 0.000 0.294 39 G C -0.231 174.675 174.900 0.010 0.000 1.380 39 G CA 0.184 45.288 45.100 0.006 0.000 0.811 39 G HN 1.725 nan 8.290 nan 0.000 0.519 40 T N -2.171 112.395 114.554 0.020 0.000 3.266 40 T HA 0.561 4.914 4.350 0.004 0.000 0.278 40 T C 0.977 175.686 174.700 0.015 0.000 1.010 40 T CA 1.053 63.165 62.100 0.021 0.000 0.909 40 T CB -0.023 68.867 68.868 0.036 0.000 1.122 40 T HN 2.227 nan 8.240 nan 0.000 0.536 41 S N 1.327 117.030 115.700 0.005 0.000 3.961 41 S HA -0.303 4.170 4.470 0.004 0.000 0.627 41 S C 1.453 176.058 174.600 0.008 0.000 2.148 41 S CA 2.034 60.235 58.200 0.002 0.000 4.099 41 S CB -1.476 61.725 63.200 0.003 0.000 0.219 41 S HN 1.510 nan 8.310 nan 0.000 0.744 42 V N 0.490 120.411 119.914 0.012 0.000 3.217 42 V HA 0.336 4.459 4.120 0.004 0.000 0.264 42 V C 0.918 177.030 176.094 0.030 0.000 1.135 42 V CA 1.717 64.028 62.300 0.019 0.000 1.142 42 V CB -0.746 31.087 31.823 0.018 0.000 0.754 42 V HN 0.494 nan 8.190 nan 0.000 0.484 43 K N 2.072 122.491 120.400 0.031 0.000 2.234 43 K HA 0.534 4.856 4.320 0.004 0.000 0.282 43 K C 0.202 176.836 176.600 0.057 0.000 1.039 43 K CA 0.079 56.390 56.287 0.040 0.000 0.928 43 K CB 1.247 33.767 32.500 0.032 0.000 1.039 43 K HN 0.583 nan 8.250 nan 0.000 0.470 44 M N 0.184 119.824 119.600 0.067 0.000 2.848 44 M HA 0.132 4.614 4.480 0.004 0.000 0.420 44 M C -0.532 175.814 176.300 0.076 0.000 1.304 44 M CA -0.763 54.593 55.300 0.094 0.000 0.844 44 M CB 0.375 33.044 32.600 0.116 0.000 1.451 44 M HN 0.310 nan 8.290 nan 0.000 0.511 45 D N 0.861 121.294 120.400 0.055 0.000 2.368 45 D HA 0.161 4.803 4.640 0.004 0.000 0.240 45 D C -2.001 174.320 176.300 0.036 0.000 1.169 45 D CA -1.052 52.972 54.000 0.040 0.000 0.906 45 D CB 0.481 41.300 40.800 0.032 0.000 1.187 45 D HN -0.014 nan 8.370 nan 0.000 0.435 46 P HA -0.196 nan 4.420 nan 0.000 0.216 46 P C 0.990 178.299 177.300 0.015 0.000 1.154 46 P CA 1.628 64.735 63.100 0.012 0.000 0.865 46 P CB 0.162 31.864 31.700 0.004 0.000 0.789 47 E N -0.988 119.223 120.200 0.017 0.000 2.051 47 E HA -0.147 4.205 4.350 0.004 0.000 0.192 47 E C 2.218 178.832 176.600 0.024 0.000 0.991 47 E CA 1.285 57.695 56.400 0.017 0.000 0.799 47 E CB -1.458 28.252 29.700 0.016 0.000 0.748 47 E HN 0.229 nan 8.360 nan 0.000 0.449 48 C N 0.145 119.464 119.300 0.032 0.000 2.446 48 C HA -0.054 4.409 4.460 0.004 0.000 0.277 48 C C 2.700 177.724 174.990 0.056 0.000 1.275 48 C CA 0.413 59.455 59.018 0.041 0.000 1.727 48 C CB -0.658 27.109 27.740 0.045 0.000 2.010 48 C HN 0.246 nan 8.230 nan 0.000 0.486 49 V N 0.790 120.743 119.914 0.065 0.000 2.358 49 V HA -0.221 3.901 4.120 0.004 0.000 0.246 49 V C 2.462 178.585 176.094 0.050 0.000 1.047 49 V CA 2.221 64.573 62.300 0.087 0.000 1.035 49 V CB -0.774 31.090 31.823 0.069 0.000 0.658 49 V HN 0.625 nan 8.190 nan 0.000 0.452 50 E N 0.439 120.653 120.200 0.024 0.000 2.077 50 E HA -0.239 4.114 4.350 0.004 0.000 0.193 50 E C 2.242 178.857 176.600 0.025 0.000 0.989 50 E CA 1.399 57.807 56.400 0.015 0.000 0.800 50 E CB -0.221 29.484 29.700 0.008 0.000 0.746 50 E HN 0.557 nan 8.360 nan 0.000 0.452 51 A N 1.212 124.049 122.820 0.028 0.000 1.908 51 A HA -0.143 4.179 4.320 0.004 0.000 0.218 51 A C 2.391 179.995 177.584 0.034 0.000 1.181 51 A CA 1.953 54.006 52.037 0.027 0.000 0.627 51 A CB -0.786 18.229 19.000 0.025 0.000 0.818 51 A HN 0.432 nan 8.150 nan 0.000 0.445 52 A N -0.720 122.131 122.820 0.051 0.000 1.873 52 A HA 0.025 4.348 4.320 0.004 0.000 0.215 52 A C 2.212 179.834 177.584 0.063 0.000 1.186 52 A CA 1.725 53.800 52.037 0.064 0.000 0.616 52 A CB -0.892 18.170 19.000 0.104 0.000 0.823 52 A HN 0.400 nan 8.150 nan 0.000 0.442 53 V N -0.244 119.711 119.914 0.068 0.000 2.427 53 V HA -0.227 3.896 4.120 0.004 0.000 0.248 53 V C 2.439 178.554 176.094 0.035 0.000 1.051 53 V CA 2.290 64.624 62.300 0.056 0.000 1.048 53 V CB -0.665 31.179 31.823 0.035 0.000 0.666 53 V HN 0.663 nan 8.190 nan 0.000 0.456 54 E N -0.453 119.765 120.200 0.030 0.000 2.072 54 E HA -0.176 4.176 4.350 0.004 0.000 0.191 54 E C 2.293 178.903 176.600 0.017 0.000 0.985 54 E CA 1.244 57.658 56.400 0.024 0.000 0.801 54 E CB -0.161 29.552 29.700 0.022 0.000 0.750 54 E HN 0.482 nan 8.360 nan 0.000 0.452 55 M N -0.184 119.424 119.600 0.013 0.000 2.082 55 M HA -0.240 4.243 4.480 0.004 0.000 0.258 55 M C 2.400 178.693 176.300 -0.011 0.000 1.069 55 M CA 1.641 56.942 55.300 0.001 0.000 1.102 55 M CB -0.319 32.280 32.600 -0.001 0.000 1.336 55 M HN 0.219 nan 8.290 nan 0.000 0.404 56 A N 0.417 123.232 122.820 -0.008 0.000 1.883 56 A HA -0.158 4.164 4.320 0.004 0.000 0.217 56 A C 2.039 179.594 177.584 -0.048 0.000 1.186 56 A CA 1.533 53.551 52.037 -0.033 0.000 0.624 56 A CB -0.971 18.017 19.000 -0.020 0.000 0.822 56 A HN 0.489 nan 8.150 nan 0.000 0.444 57 L N -0.651 120.563 121.223 -0.015 0.000 2.156 57 L HA -0.142 4.200 4.340 0.004 0.000 0.208 57 L C 2.333 179.219 176.870 0.026 0.000 1.095 57 L CA 1.557 56.401 54.840 0.007 0.000 0.770 57 L CB -0.614 41.484 42.059 0.066 0.000 0.914 57 L HN 0.610 nan 8.230 nan 0.000 0.439 58 D N 0.865 121.276 120.400 0.018 0.000 2.097 58 D HA -0.217 4.426 4.640 0.004 0.000 0.195 58 D C 2.136 178.445 176.300 0.016 0.000 0.989 58 D CA 1.445 55.458 54.000 0.021 0.000 0.827 58 D CB -0.010 40.797 40.800 0.013 0.000 0.966 58 D HN 0.252 nan 8.370 nan 0.000 0.456 59 I N 0.554 121.120 120.570 -0.007 0.000 2.286 59 I HA -0.189 3.983 4.170 0.004 0.000 0.248 59 I C 2.518 178.661 176.117 0.044 0.000 1.115 59 I CA 0.993 62.287 61.300 -0.009 0.000 1.392 59 I CB -0.341 37.615 38.000 -0.075 0.000 1.065 59 I HN 0.132 nan 8.210 nan 0.000 0.418 60 A N 0.425 123.243 122.820 -0.003 0.000 2.024 60 A HA -0.216 4.107 4.320 0.004 0.000 0.220 60 A C 2.179 179.802 177.584 0.067 0.000 1.164 60 A CA 1.503 53.508 52.037 -0.052 0.000 0.643 60 A CB -0.520 18.242 19.000 -0.396 0.000 0.806 60 A HN 0.465 nan 8.150 nan 0.000 0.451 61 E N -0.189 120.069 120.200 0.095 0.000 2.058 61 E HA -0.233 4.120 4.350 0.004 0.000 0.194 61 E C 1.261 177.920 176.600 0.099 0.000 0.997 61 E CA 1.584 58.053 56.400 0.114 0.000 0.801 61 E CB -0.260 29.491 29.700 0.084 0.000 0.746 61 E HN 0.579 nan 8.360 nan 0.000 0.450 62 D N -0.583 119.875 120.400 0.096 0.000 2.240 62 D HA -0.025 4.618 4.640 0.004 0.000 0.206 62 D C 1.436 177.821 176.300 0.142 0.000 0.963 62 D CA 0.252 54.312 54.000 0.099 0.000 0.863 62 D CB -0.133 40.718 40.800 0.085 0.000 0.973 62 D HN 0.021 nan 8.370 nan 0.000 0.501 63 F N 1.606 121.543 119.950 -0.021 0.000 2.293 63 F HA 0.041 4.571 4.527 0.004 0.000 0.297 63 F C 0.186 175.970 175.800 -0.026 0.000 1.089 63 F CA 0.854 58.833 58.000 -0.035 0.000 1.377 63 F CB 0.084 39.046 39.000 -0.063 0.000 1.051 63 F HN -0.154 nan 8.300 nan 0.000 0.511 64 E N 0.656 120.828 120.200 -0.046 0.000 2.252 64 E HA -0.185 4.167 4.350 0.004 0.000 0.199 64 E C -2.369 174.099 176.600 -0.219 0.000 1.352 64 E CA 0.075 56.435 56.400 -0.065 0.000 0.682 64 E CB -1.656 28.014 29.700 -0.051 0.000 1.142 64 E HN 0.264 nan 8.360 nan 0.000 0.367 65 P HA -0.002 nan 4.420 nan 0.000 0.272 65 P C 0.149 177.414 177.300 -0.058 0.000 1.223 65 P CA -0.043 62.905 63.100 -0.254 0.000 0.784 65 P CB 0.781 32.353 31.700 -0.214 0.000 0.923 66 D N 0.821 121.183 120.400 -0.064 0.000 2.194 66 D HA 0.026 4.669 4.640 0.004 0.000 0.204 66 D C 0.733 177.202 176.300 0.282 0.000 0.964 66 D CA 1.513 55.587 54.000 0.124 0.000 0.846 66 D CB 0.068 40.975 40.800 0.178 0.000 0.962 66 D HN 0.487 nan 8.370 nan 0.000 0.490 67 F N -1.233 118.742 119.950 0.042 0.000 2.745 67 F HA 0.579 5.108 4.527 0.004 0.000 0.316 67 F C -1.484 174.277 175.800 -0.065 0.000 1.155 67 F CA -1.365 56.655 58.000 0.033 0.000 0.937 67 F CB 1.184 40.205 39.000 0.036 0.000 1.361 67 F HN -0.402 nan 8.300 nan 0.000 0.472 68 I N 2.103 122.732 120.570 0.098 0.000 2.545 68 I HA 0.577 4.749 4.170 0.004 0.000 0.292 68 I C -1.277 174.873 176.117 0.055 0.000 1.040 68 I CA -1.281 59.972 61.300 -0.079 0.000 1.068 68 I CB 2.265 40.246 38.000 -0.031 0.000 1.251 68 I HN 0.476 nan 8.210 nan 0.000 0.424 69 V N 5.788 125.621 119.914 -0.135 0.000 2.448 69 V HA 0.297 4.420 4.120 0.004 0.000 0.295 69 V C -1.065 175.087 176.094 0.097 0.000 1.025 69 V CA -0.737 61.570 62.300 0.012 0.000 0.859 69 V CB 1.698 33.418 31.823 -0.172 0.000 0.988 69 V HN 0.520 nan 8.190 nan 0.000 0.431 70 Y N 3.383 123.735 120.300 0.087 0.000 2.331 70 Y HA 0.749 5.301 4.550 0.004 0.000 0.338 70 Y C 0.380 176.356 175.900 0.125 0.000 0.976 70 Y CA -0.309 57.845 58.100 0.090 0.000 1.137 70 Y CB 1.596 40.103 38.460 0.077 0.000 1.172 70 Y HN 0.705 nan 8.280 nan 0.000 0.478 71 G N 2.782 111.277 108.800 -0.508 0.000 2.617 71 G HA2 0.654 4.616 3.960 0.004 0.000 0.306 71 G HA3 0.654 4.616 3.960 0.004 0.000 0.306 71 G C -0.865 173.759 174.900 -0.461 0.000 1.360 71 G CA -0.378 44.547 45.100 -0.293 0.000 0.983 71 G HN 1.160 nan 8.290 nan 0.000 0.496 72 G N 1.329 110.009 108.800 -0.200 0.000 2.324 72 G HA2 0.560 4.523 3.960 0.004 0.000 0.293 72 G HA3 0.560 4.523 3.960 0.004 0.000 0.293 72 G C -3.471 171.461 174.900 0.054 0.000 1.297 72 G CA -0.714 44.334 45.100 -0.086 0.000 0.853 72 G HN 0.597 nan 8.290 nan 0.000 0.535 73 P HA 0.241 nan 4.420 nan 0.000 0.272 73 P C 0.123 177.493 177.300 0.117 0.000 1.223 73 P CA -0.004 63.155 63.100 0.097 0.000 0.784 73 P CB 0.470 32.224 31.700 0.089 0.000 0.923 74 N N 2.134 120.891 118.700 0.095 0.000 2.586 74 N HA -0.149 4.593 4.740 0.004 0.000 0.282 74 N C -1.677 173.882 175.510 0.081 0.000 1.171 74 N CA 0.060 53.153 53.050 0.071 0.000 0.733 74 N CB -0.893 37.622 38.487 0.047 0.000 0.910 74 N HN 0.257 nan 8.380 nan 0.000 0.548 75 P HA -0.127 nan 4.420 nan 0.000 0.219 75 P C 0.868 178.179 177.300 0.017 0.000 1.144 75 P CA 2.055 65.198 63.100 0.071 0.000 0.806 75 P CB 0.086 31.817 31.700 0.051 0.000 0.771 76 A N -1.481 121.340 122.820 0.002 0.000 2.218 76 A HA 0.401 4.723 4.320 0.004 0.000 0.209 76 A C 1.249 178.821 177.584 -0.021 0.000 1.168 76 A CA 0.352 52.377 52.037 -0.020 0.000 0.804 76 A CB -0.774 18.208 19.000 -0.031 0.000 0.834 76 A HN 0.225 nan 8.150 nan 0.000 0.482 77 A N 0.312 123.128 122.820 -0.006 0.000 2.346 77 A HA 0.522 4.844 4.320 0.004 0.000 0.252 77 A C -1.081 176.497 177.584 -0.009 0.000 1.089 77 A CA -1.028 51.004 52.037 -0.009 0.000 0.797 77 A CB 0.008 19.014 19.000 0.010 0.000 1.047 77 A HN 0.137 nan 8.150 nan 0.000 0.494 78 P HA -0.137 nan 4.420 nan 0.000 0.215 78 P C 1.672 178.964 177.300 -0.013 0.000 1.157 78 P CA 2.072 65.164 63.100 -0.013 0.000 0.874 78 P CB 0.025 31.720 31.700 -0.008 0.000 0.790 79 G N 0.391 109.194 108.800 0.005 0.000 2.484 79 G HA2 -0.183 3.779 3.960 0.004 0.000 0.215 79 G HA3 -0.183 3.779 3.960 0.004 0.000 0.215 79 G C -0.759 174.117 174.900 -0.040 0.000 1.219 79 G CA 1.165 46.270 45.100 0.009 0.000 0.791 79 G HN 0.244 nan 8.290 nan 0.000 0.550 80 P HA -0.068 nan 4.420 nan 0.000 0.216 80 P C 2.226 179.419 177.300 -0.178 0.000 1.150 80 P CA 1.719 64.736 63.100 -0.139 0.000 0.843 80 P CB -0.101 31.635 31.700 0.061 0.000 0.787 81 S N -0.437 115.210 115.700 -0.087 0.000 2.382 81 S HA -0.188 4.285 4.470 0.004 0.000 0.228 81 S C 1.901 176.448 174.600 -0.088 0.000 1.027 81 S CA 1.598 59.753 58.200 -0.074 0.000 0.991 81 S CB -0.608 62.566 63.200 -0.044 0.000 0.823 81 S HN 0.157 nan 8.310 nan 0.000 0.469 82 K N 2.173 122.520 120.400 -0.089 0.000 2.057 82 K HA 0.088 4.411 4.320 0.004 0.000 0.206 82 K C 1.988 178.516 176.600 -0.121 0.000 1.050 82 K CA 1.315 57.554 56.287 -0.080 0.000 0.935 82 K CB -0.659 31.808 32.500 -0.055 0.000 0.715 82 K HN 0.225 nan 8.250 nan 0.000 0.439 83 A N 0.923 123.606 122.820 -0.229 0.000 1.902 83 A HA -0.160 4.162 4.320 0.004 0.000 0.217 83 A C 2.152 179.600 177.584 -0.226 0.000 1.181 83 A CA 1.662 53.503 52.037 -0.327 0.000 0.623 83 A CB -0.498 17.980 19.000 -0.871 0.000 0.818 83 A HN 0.344 nan 8.150 nan 0.000 0.443 84 R N -0.691 119.688 120.500 -0.202 0.000 2.073 84 R HA -0.173 4.170 4.340 0.004 0.000 0.234 84 R C 2.384 178.658 176.300 -0.043 0.000 1.134 84 R CA 1.628 57.674 56.100 -0.090 0.000 0.952 84 R CB -0.382 29.881 30.300 -0.060 0.000 0.850 84 R HN 0.827 nan 8.270 nan 0.000 0.433 85 E N 0.855 121.026 120.200 -0.047 0.000 2.038 85 E HA -0.244 4.109 4.350 0.004 0.000 0.195 85 E C 2.033 178.625 176.600 -0.013 0.000 1.000 85 E CA 1.504 57.889 56.400 -0.024 0.000 0.803 85 E CB -0.039 29.644 29.700 -0.027 0.000 0.750 85 E HN 0.253 nan 8.360 nan 0.000 0.448 86 M N 0.269 119.856 119.600 -0.022 0.000 2.108 86 M HA -0.181 4.301 4.480 0.004 0.000 0.261 86 M C 2.408 178.722 176.300 0.023 0.000 1.066 86 M CA 1.402 56.702 55.300 -0.001 0.000 1.107 86 M CB -0.168 32.427 32.600 -0.009 0.000 1.356 86 M HN 0.227 nan 8.290 nan 0.000 0.406 87 L N -0.721 120.513 121.223 0.019 0.000 2.109 87 L HA -0.078 4.265 4.340 0.004 0.000 0.207 87 L C 2.807 179.715 176.870 0.064 0.000 1.086 87 L CA 0.777 55.653 54.840 0.060 0.000 0.760 87 L CB -0.816 41.280 42.059 0.062 0.000 0.910 87 L HN 0.274 nan 8.230 nan 0.000 0.437 88 A N -0.019 122.825 122.820 0.039 0.000 1.902 88 A HA -0.236 4.087 4.320 0.004 0.000 0.217 88 A C 1.894 179.494 177.584 0.028 0.000 1.181 88 A CA 1.983 54.041 52.037 0.035 0.000 0.623 88 A CB -0.472 18.542 19.000 0.024 0.000 0.818 88 A HN 0.335 nan 8.150 nan 0.000 0.443 89 D N 0.201 120.615 120.400 0.023 0.000 2.219 89 D HA -0.035 4.607 4.640 0.004 0.000 0.205 89 D C 1.570 177.881 176.300 0.017 0.000 0.970 89 D CA 1.076 55.086 54.000 0.016 0.000 0.851 89 D CB -0.317 40.492 40.800 0.014 0.000 0.943 89 D HN 0.546 nan 8.370 nan 0.000 0.488 90 S N 0.278 116.003 115.700 0.043 0.000 2.617 90 S HA 0.056 4.529 4.470 0.004 0.000 0.259 90 S C 1.082 175.661 174.600 -0.035 0.000 1.301 90 S CA -0.453 57.777 58.200 0.049 0.000 0.984 90 S CB 1.044 64.351 63.200 0.178 0.000 0.954 90 S HN 0.068 nan 8.310 nan 0.000 0.572 91 E N -0.614 119.469 120.200 -0.195 0.000 2.482 91 E HA 0.043 4.395 4.350 0.004 0.000 0.196 91 E C -0.691 175.670 176.600 -0.399 0.000 1.047 91 E CA 0.415 56.603 56.400 -0.353 0.000 0.869 91 E CB -0.214 29.167 29.700 -0.532 0.000 0.836 91 E HN 0.646 nan 8.360 nan 0.000 0.520 92 Y N 1.125 121.446 120.300 0.035 0.000 2.320 92 Y HA 0.277 4.829 4.550 0.004 0.000 0.334 92 Y C -2.087 173.854 175.900 0.068 0.000 1.055 92 Y CA -3.476 54.654 58.100 0.051 0.000 1.143 92 Y CB 0.402 38.891 38.460 0.049 0.000 1.193 92 Y HN -0.145 nan 8.280 nan 0.000 0.477 93 P HA 0.223 nan 4.420 nan 0.000 0.265 93 P C -0.974 176.461 177.300 0.226 0.000 1.193 93 P CA 0.187 63.391 63.100 0.174 0.000 0.765 93 P CB 0.688 32.479 31.700 0.153 0.000 0.823 94 A N 2.501 125.420 122.820 0.166 0.000 2.515 94 A HA 0.667 4.989 4.320 0.004 0.000 0.298 94 A C -1.285 176.389 177.584 0.149 0.000 1.059 94 A CA -0.557 51.591 52.037 0.184 0.000 0.698 94 A CB 1.430 20.527 19.000 0.162 0.000 1.289 94 A HN 0.293 nan 8.150 nan 0.000 0.404 95 V N 2.994 123.024 119.914 0.194 0.000 2.540 95 V HA 0.421 4.543 4.120 0.004 0.000 0.302 95 V C -0.709 175.533 176.094 0.246 0.000 1.035 95 V CA -0.543 61.864 62.300 0.179 0.000 0.873 95 V CB 1.659 33.602 31.823 0.200 0.000 0.992 95 V HN 0.705 nan 8.190 nan 0.000 0.428 96 I N 5.694 126.411 120.570 0.244 0.000 2.312 96 I HA 0.371 4.544 4.170 0.004 0.000 0.290 96 I C -0.280 176.004 176.117 0.278 0.000 1.008 96 I CA -0.486 60.990 61.300 0.294 0.000 1.226 96 I CB 1.326 39.485 38.000 0.266 0.000 1.371 96 I HN 0.325 nan 8.210 nan 0.000 0.468 97 I N 5.825 126.556 120.570 0.268 0.000 2.342 97 I HA 0.614 4.787 4.170 0.004 0.000 0.291 97 I C 0.806 177.033 176.117 0.182 0.000 1.010 97 I CA 0.044 61.478 61.300 0.224 0.000 1.308 97 I CB 0.709 38.840 38.000 0.219 0.000 1.400 97 I HN 0.703 nan 8.210 nan 0.000 0.488 98 G N 5.658 114.557 108.800 0.165 0.000 2.815 98 G HA2 0.645 4.608 3.960 0.004 0.000 0.305 98 G HA3 0.645 4.608 3.960 0.004 0.000 0.305 98 G C -1.508 173.459 174.900 0.113 0.000 1.277 98 G CA -0.435 44.746 45.100 0.134 0.000 0.795 98 G HN 0.489 nan 8.290 nan 0.000 0.528 99 D N -1.443 119.011 120.400 0.091 0.000 2.689 99 D HA 0.619 5.262 4.640 0.004 0.000 0.255 99 D C 1.449 177.781 176.300 0.054 0.000 1.113 99 D CA 0.109 54.156 54.000 0.078 0.000 1.115 99 D CB 0.878 41.728 40.800 0.082 0.000 1.334 99 D HN 0.645 nan 8.370 nan 0.000 0.621 100 A N -0.555 122.294 122.820 0.048 0.000 1.908 100 A HA -0.024 4.298 4.320 0.004 0.000 0.218 100 A C -0.540 177.052 177.584 0.013 0.000 1.181 100 A CA 1.575 53.630 52.037 0.030 0.000 0.627 100 A CB -1.851 17.169 19.000 0.033 0.000 0.818 100 A HN 0.530 nan 8.150 nan 0.000 0.445 101 P HA -0.110 nan 4.420 nan 0.000 0.220 101 P C 1.504 178.796 177.300 -0.013 0.000 1.144 101 P CA 1.553 64.654 63.100 0.000 0.000 0.800 101 P CB -0.370 31.334 31.700 0.008 0.000 0.772 102 G N -0.518 108.277 108.800 -0.008 0.000 2.498 102 G HA2 -0.202 3.761 3.960 0.004 0.000 0.219 102 G HA3 -0.202 3.761 3.960 0.004 0.000 0.219 102 G C 1.386 176.230 174.900 -0.093 0.000 1.119 102 G CA 0.190 45.268 45.100 -0.036 0.000 0.766 102 G HN 0.261 nan 8.290 nan 0.000 0.552 103 L N -0.326 120.850 121.223 -0.078 0.000 2.127 103 L HA -0.083 4.259 4.340 0.004 0.000 0.211 103 L C 2.831 179.648 176.870 -0.089 0.000 1.089 103 L CA 1.119 55.901 54.840 -0.097 0.000 0.757 103 L CB -0.235 41.792 42.059 -0.053 0.000 0.899 103 L HN 0.201 nan 8.230 nan 0.000 0.434 104 K N -0.285 120.076 120.400 -0.065 0.000 2.281 104 K HA -0.125 4.198 4.320 0.004 0.000 0.203 104 K C 1.310 177.870 176.600 -0.065 0.000 1.046 104 K CA 1.315 57.569 56.287 -0.056 0.000 0.938 104 K CB 0.030 32.504 32.500 -0.045 0.000 0.737 104 K HN 0.365 nan 8.250 nan 0.000 0.458 105 V N -2.394 117.468 119.914 -0.087 0.000 3.070 105 V HA 0.204 4.326 4.120 0.004 0.000 0.345 105 V C 1.335 177.348 176.094 -0.136 0.000 1.403 105 V CA -0.429 61.820 62.300 -0.085 0.000 1.155 105 V CB 0.387 32.173 31.823 -0.062 0.000 1.140 105 V HN 0.037 nan 8.190 nan 0.000 0.505 106 K N 1.186 121.468 120.400 -0.197 0.000 2.026 106 K HA -0.167 4.155 4.320 0.004 0.000 0.208 106 K C 1.581 178.082 176.600 -0.165 0.000 1.048 106 K CA 2.377 58.456 56.287 -0.347 0.000 0.929 106 K CB -0.076 32.217 32.500 -0.345 0.000 0.713 106 K HN 0.476 nan 8.250 nan 0.000 0.439 107 D N 0.586 120.941 120.400 -0.076 0.000 2.144 107 D HA -0.163 4.480 4.640 0.004 0.000 0.200 107 D C 1.760 178.059 176.300 -0.001 0.000 0.978 107 D CA 1.008 55.000 54.000 -0.014 0.000 0.833 107 D CB -0.125 40.667 40.800 -0.012 0.000 0.961 107 D HN 0.434 nan 8.370 nan 0.000 0.470 108 E N 0.062 120.250 120.200 -0.020 0.000 2.058 108 E HA -0.163 4.190 4.350 0.004 0.000 0.194 108 E C 2.128 178.736 176.600 0.012 0.000 0.997 108 E CA 0.846 57.241 56.400 -0.009 0.000 0.801 108 E CB 0.001 29.688 29.700 -0.022 0.000 0.746 108 E HN 0.188 nan 8.360 nan 0.000 0.450 109 M N 0.118 119.724 119.600 0.011 0.000 2.108 109 M HA -0.195 4.288 4.480 0.004 0.000 0.261 109 M C 2.114 178.492 176.300 0.130 0.000 1.066 109 M CA 1.566 56.911 55.300 0.075 0.000 1.107 109 M CB -0.203 32.452 32.600 0.092 0.000 1.356 109 M HN 0.113 nan 8.290 nan 0.000 0.406 110 E N 0.143 120.432 120.200 0.149 0.000 2.077 110 E HA -0.263 4.090 4.350 0.004 0.000 0.193 110 E C 1.831 178.473 176.600 0.070 0.000 0.989 110 E CA 1.620 58.100 56.400 0.134 0.000 0.800 110 E CB -0.147 29.631 29.700 0.131 0.000 0.746 110 E HN 0.529 nan 8.360 nan 0.000 0.452 111 E N 1.089 121.319 120.200 0.050 0.000 2.118 111 E HA -0.265 4.088 4.350 0.004 0.000 0.195 111 E C 1.833 178.449 176.600 0.028 0.000 0.992 111 E CA 1.284 57.702 56.400 0.030 0.000 0.804 111 E CB 0.011 29.722 29.700 0.019 0.000 0.741 111 E HN 0.251 nan 8.360 nan 0.000 0.458 112 Q N -0.664 119.157 119.800 0.034 0.000 2.488 112 Q HA 0.035 4.377 4.340 0.004 0.000 0.211 112 Q C 0.970 176.992 176.000 0.036 0.000 0.967 112 Q CA 0.507 56.329 55.803 0.031 0.000 0.926 112 Q CB 0.285 29.043 28.738 0.032 0.000 0.992 112 Q HN 0.553 nan 8.270 nan 0.000 0.506 113 G N 0.821 109.646 108.800 0.042 0.000 2.147 113 G HA2 -0.268 3.694 3.960 0.004 0.000 0.244 113 G HA3 -0.268 3.694 3.960 0.004 0.000 0.244 113 G C -0.192 174.733 174.900 0.043 0.000 1.005 113 G CA -0.091 45.029 45.100 0.034 0.000 0.713 113 G HN 0.215 nan 8.290 nan 0.000 0.515 114 L N 0.282 121.547 121.223 0.069 0.000 2.343 114 L HA 0.716 5.059 4.340 0.004 0.000 0.275 114 L C 1.326 178.241 176.870 0.074 0.000 1.056 114 L CA -0.471 54.421 54.840 0.085 0.000 0.804 114 L CB 1.484 43.613 42.059 0.117 0.000 1.203 114 L HN 0.196 nan 8.230 nan 0.000 0.440 115 G N 0.768 109.579 108.800 0.018 0.000 2.537 115 G HA2 0.474 4.436 3.960 0.004 0.000 0.273 115 G HA3 0.474 4.436 3.960 0.004 0.000 0.273 115 G C -1.401 173.508 174.900 0.015 0.000 1.189 115 G CA -0.114 44.922 45.100 -0.106 0.000 0.881 115 G HN 0.634 nan 8.290 nan 0.000 0.535 116 Y N -2.107 118.188 120.300 -0.009 0.000 2.581 116 Y HA 0.702 5.254 4.550 0.004 0.000 0.337 116 Y C -1.037 174.853 175.900 -0.017 0.000 1.108 116 Y CA -1.650 56.459 58.100 0.015 0.000 1.033 116 Y CB 1.458 39.937 38.460 0.031 0.000 1.318 116 Y HN 0.389 nan 8.280 nan 0.000 0.459 117 I N 4.306 124.995 120.570 0.198 0.000 2.448 117 I HA 0.342 4.515 4.170 0.004 0.000 0.281 117 I C -1.207 175.027 176.117 0.196 0.000 1.027 117 I CA -0.603 60.783 61.300 0.143 0.000 1.111 117 I CB 1.600 39.622 38.000 0.037 0.000 1.236 117 I HN 0.525 nan 8.210 nan 0.000 0.452 118 L N 6.949 128.294 121.223 0.203 0.000 2.287 118 L HA 0.523 4.865 4.340 0.004 0.000 0.287 118 L C -0.486 176.448 176.870 0.107 0.000 1.022 118 L CA -0.899 54.023 54.840 0.136 0.000 0.814 118 L CB 1.772 43.882 42.059 0.085 0.000 1.217 118 L HN 0.272 nan 8.230 nan 0.000 0.420 119 V N 4.125 124.099 119.914 0.101 0.000 2.275 119 V HA 0.185 4.307 4.120 0.004 0.000 0.272 119 V C 0.930 177.065 176.094 0.069 0.000 1.028 119 V CA -0.611 61.741 62.300 0.087 0.000 0.810 119 V CB 0.885 32.772 31.823 0.107 0.000 1.043 119 V HN 0.736 nan 8.190 nan 0.000 0.453 120 K N 4.148 124.580 120.400 0.054 0.000 2.057 120 K HA -0.081 4.241 4.320 0.004 0.000 0.207 120 K C -0.727 175.899 176.600 0.044 0.000 1.049 120 K CA 1.430 57.744 56.287 0.046 0.000 0.931 120 K CB -0.742 31.780 32.500 0.036 0.000 0.714 120 K HN 0.517 nan 8.250 nan 0.000 0.440 121 P HA -0.097 nan 4.420 nan 0.000 0.239 121 P C -0.295 177.022 177.300 0.028 0.000 1.184 121 P CA 0.811 63.922 63.100 0.019 0.000 0.760 121 P CB -0.015 31.680 31.700 -0.009 0.000 0.884 122 D N 0.696 121.128 120.400 0.053 0.000 2.608 122 D HA 0.225 4.868 4.640 0.004 0.000 0.224 122 D C -0.070 176.297 176.300 0.111 0.000 1.123 122 D CA -0.098 53.950 54.000 0.082 0.000 1.030 122 D CB -0.395 40.465 40.800 0.102 0.000 1.093 122 D HN 0.011 nan 8.370 nan 0.000 0.497 123 A N 3.247 126.148 122.820 0.134 0.000 2.354 123 A HA 0.330 4.653 4.320 0.004 0.000 0.269 123 A C 0.615 178.311 177.584 0.187 0.000 1.109 123 A CA -0.583 51.547 52.037 0.154 0.000 0.800 123 A CB 0.551 19.646 19.000 0.159 0.000 1.045 123 A HN 0.617 nan 8.150 nan 0.000 0.489 124 M N 2.408 122.080 119.600 0.119 0.000 2.251 124 M HA 0.234 4.716 4.480 0.004 0.000 0.343 124 M C -0.276 175.995 176.300 -0.048 0.000 1.245 124 M CA -0.356 54.979 55.300 0.058 0.000 1.061 124 M CB 0.034 32.684 32.600 0.084 0.000 1.723 124 M HN 0.653 nan 8.290 nan 0.000 0.449 125 L N 3.923 124.987 121.223 -0.265 0.000 2.488 125 L HA 0.687 5.030 4.340 0.004 0.000 0.249 125 L C 0.593 177.404 176.870 -0.098 0.000 1.151 125 L CA -0.509 54.006 54.840 -0.542 0.000 0.806 125 L CB -0.554 40.843 42.059 -1.103 0.000 1.261 125 L HN 0.688 nan 8.230 nan 0.000 0.484 126 G N -0.299 108.609 108.800 0.181 0.000 3.209 126 G HA2 0.471 4.434 3.960 0.004 0.000 0.274 126 G HA3 0.471 4.434 3.960 0.004 0.000 0.274 126 G C 0.204 175.127 174.900 0.039 0.000 0.850 126 G CA 0.037 45.182 45.100 0.075 0.000 1.907 126 G HN 1.002 nan 8.290 nan 0.000 0.591 127 A N 3.165 125.949 122.820 -0.059 0.000 3.037 127 A HA 0.480 4.802 4.320 0.004 0.000 0.272 127 A C 0.651 178.168 177.584 -0.111 0.000 1.723 127 A CA -0.333 51.661 52.037 -0.070 0.000 1.413 127 A CB -0.045 18.897 19.000 -0.096 0.000 1.112 127 A HN 0.395 nan 8.150 nan 0.000 0.606 128 R N 0.450 120.925 120.500 -0.041 0.000 2.534 128 R HA 0.303 4.646 4.340 0.004 0.000 0.301 128 R C 0.925 177.249 176.300 0.039 0.000 0.961 128 R CA -0.712 55.359 56.100 -0.047 0.000 0.871 128 R CB 1.293 31.575 30.300 -0.029 0.000 1.170 128 R HN 0.767 nan 8.270 nan 0.000 0.446 129 R N 1.496 122.009 120.500 0.020 0.000 2.139 129 R HA -0.192 4.150 4.340 0.004 0.000 0.243 129 R C 0.423 176.755 176.300 0.054 0.000 1.145 129 R CA 2.008 58.124 56.100 0.026 0.000 0.976 129 R CB 0.302 30.614 30.300 0.021 0.000 0.866 129 R HN 0.525 nan 8.270 nan 0.000 0.449 130 E N -1.249 119.018 120.200 0.111 0.000 2.347 130 E HA -0.110 4.243 4.350 0.004 0.000 0.196 130 E C 0.895 177.582 176.600 0.145 0.000 1.008 130 E CA 0.925 57.394 56.400 0.115 0.000 0.852 130 E CB 0.020 29.803 29.700 0.139 0.000 0.783 130 E HN 0.383 nan 8.360 nan 0.000 0.505 131 F N -0.695 119.243 119.950 -0.020 0.000 2.495 131 F HA 0.288 4.817 4.527 0.004 0.000 0.272 131 F C 0.092 175.847 175.800 -0.076 0.000 0.919 131 F CA -0.455 57.508 58.000 -0.061 0.000 1.178 131 F CB 0.403 39.343 39.000 -0.099 0.000 1.030 131 F HN -0.117 nan 8.300 nan 0.000 0.777 132 L N 3.447 124.585 121.223 -0.142 0.000 2.312 132 L HA 0.253 4.595 4.340 0.004 0.000 0.287 132 L C -0.341 176.446 176.870 -0.139 0.000 1.091 132 L CA -0.257 54.452 54.840 -0.218 0.000 0.846 132 L CB -0.616 41.412 42.059 -0.051 0.000 1.219 132 L HN 0.306 nan 8.230 nan 0.000 0.439 133 D N 3.973 124.270 120.400 -0.172 0.000 2.487 133 D HA 0.376 5.018 4.640 0.004 0.000 0.262 133 D C -2.155 174.104 176.300 -0.070 0.000 1.130 133 D CA -2.043 51.899 54.000 -0.097 0.000 1.038 133 D CB 0.613 41.357 40.800 -0.093 0.000 1.142 133 D HN 0.145 nan 8.370 nan 0.000 0.575 134 P HA -0.147 nan 4.420 nan 0.000 0.215 134 P C 1.702 178.993 177.300 -0.016 0.000 1.157 134 P CA 1.003 64.090 63.100 -0.021 0.000 0.874 134 P CB 0.200 31.892 31.700 -0.015 0.000 0.790 135 V N -0.170 119.728 119.914 -0.027 0.000 2.295 135 V HA -0.252 3.871 4.120 0.004 0.000 0.246 135 V C 2.532 178.618 176.094 -0.013 0.000 1.049 135 V CA 2.165 64.455 62.300 -0.018 0.000 1.024 135 V CB -1.103 30.704 31.823 -0.026 0.000 0.648 135 V HN 0.121 nan 8.190 nan 0.000 0.447 136 E N -0.122 120.042 120.200 -0.061 0.000 2.077 136 E HA -0.243 4.109 4.350 0.004 0.000 0.193 136 E C 2.134 178.781 176.600 0.079 0.000 0.989 136 E CA 1.597 57.963 56.400 -0.058 0.000 0.800 136 E CB -0.439 29.068 29.700 -0.322 0.000 0.746 136 E HN 0.400 nan 8.360 nan 0.000 0.452 137 M N 0.151 119.779 119.600 0.047 0.000 2.080 137 M HA -0.177 4.306 4.480 0.004 0.000 0.260 137 M C 2.059 178.435 176.300 0.127 0.000 1.068 137 M CA 2.223 57.580 55.300 0.095 0.000 1.109 137 M CB -0.749 31.874 32.600 0.039 0.000 1.342 137 M HN 0.202 nan 8.290 nan 0.000 0.405 138 A N 0.434 123.302 122.820 0.079 0.000 1.930 138 A HA -0.121 4.201 4.320 0.004 0.000 0.217 138 A C 2.118 179.751 177.584 0.082 0.000 1.175 138 A CA 1.498 53.578 52.037 0.072 0.000 0.627 138 A CB -0.868 18.157 19.000 0.041 0.000 0.815 138 A HN 0.608 nan 8.150 nan 0.000 0.443 139 I N -1.926 118.697 120.570 0.088 0.000 2.163 139 I HA -0.293 3.879 4.170 0.004 0.000 0.243 139 I C 2.471 178.642 176.117 0.090 0.000 1.085 139 I CA 1.928 63.278 61.300 0.083 0.000 1.347 139 I CB -0.430 37.625 38.000 0.092 0.000 1.044 139 I HN 0.562 nan 8.210 nan 0.000 0.408 140 Y N 1.933 122.239 120.300 0.011 0.000 2.145 140 Y HA -0.278 4.275 4.550 0.005 0.000 0.286 140 Y C 2.470 178.339 175.900 -0.051 0.000 1.145 140 Y CA 1.763 59.813 58.100 -0.083 0.000 1.148 140 Y CB -0.339 37.994 38.460 -0.212 0.000 0.981 140 Y HN 0.161 nan 8.280 nan 0.000 0.507 141 N N 0.347 119.142 118.700 0.159 0.000 2.149 141 N HA -0.210 4.532 4.740 0.004 0.000 0.188 141 N C 1.929 177.440 175.510 0.001 0.000 1.019 141 N CA 1.287 54.392 53.050 0.091 0.000 0.857 141 N CB -0.378 38.185 38.487 0.127 0.000 0.997 141 N HN 0.535 nan 8.380 nan 0.000 0.426 142 A N 1.517 124.338 122.820 0.002 0.000 1.877 142 A HA -0.157 4.166 4.320 0.004 0.000 0.216 142 A C 1.865 179.418 177.584 -0.052 0.000 1.186 142 A CA 1.510 53.543 52.037 -0.006 0.000 0.620 142 A CB -0.383 18.622 19.000 0.008 0.000 0.822 142 A HN 0.141 nan 8.150 nan 0.000 0.443 143 D N -0.422 119.913 120.400 -0.109 0.000 2.097 143 D HA -0.136 4.507 4.640 0.004 0.000 0.195 143 D C 1.876 178.049 176.300 -0.212 0.000 0.989 143 D CA 1.387 55.292 54.000 -0.159 0.000 0.827 143 D CB -0.466 40.209 40.800 -0.209 0.000 0.966 143 D HN 0.328 nan 8.370 nan 0.000 0.456 144 L N 0.554 121.587 121.223 -0.316 0.000 2.042 144 L HA -0.105 4.238 4.340 0.004 0.000 0.210 144 L C 2.299 179.078 176.870 -0.152 0.000 1.076 144 L CA 1.538 56.214 54.840 -0.272 0.000 0.749 144 L CB -0.527 41.357 42.059 -0.292 0.000 0.893 144 L HN 0.009 nan 8.230 nan 0.000 0.432 145 M N -1.060 118.502 119.600 -0.063 0.000 2.159 145 M HA -0.256 4.227 4.480 0.004 0.000 0.263 145 M C 2.248 178.525 176.300 -0.038 0.000 1.063 145 M CA 1.961 57.281 55.300 0.033 0.000 1.110 145 M CB -0.113 32.565 32.600 0.129 0.000 1.374 145 M HN 0.212 nan 8.290 nan 0.000 0.411 146 K N 0.019 120.391 120.400 -0.047 0.000 2.026 146 K HA -0.101 4.222 4.320 0.004 0.000 0.208 146 K C 1.470 178.016 176.600 -0.091 0.000 1.048 146 K CA 1.898 58.158 56.287 -0.045 0.000 0.929 146 K CB -0.751 31.727 32.500 -0.036 0.000 0.713 146 K HN 0.309 nan 8.250 nan 0.000 0.439 147 V N 1.133 120.969 119.914 -0.130 0.000 2.255 147 V HA -0.256 3.867 4.120 0.004 0.000 0.247 147 V C 2.316 178.278 176.094 -0.219 0.000 1.051 147 V CA 2.054 64.268 62.300 -0.142 0.000 1.018 147 V CB -0.459 31.277 31.823 -0.145 0.000 0.641 147 V HN 0.306 nan 8.190 nan 0.000 0.445 148 L N -0.256 120.732 121.223 -0.393 0.000 2.141 148 L HA -0.117 4.226 4.340 0.004 0.000 0.209 148 L C 2.594 178.967 176.870 -0.829 0.000 1.094 148 L CA 1.338 55.749 54.840 -0.716 0.000 0.763 148 L CB -0.757 40.579 42.059 -1.206 0.000 0.908 148 L HN 0.372 nan 8.230 nan 0.000 0.437 149 A N 0.100 122.578 122.820 -0.570 0.000 1.843 149 A HA 0.038 4.361 4.320 0.004 0.000 0.213 149 A C 2.459 180.021 177.584 -0.037 0.000 1.202 149 A CA 1.229 53.179 52.037 -0.144 0.000 0.607 149 A CB -0.675 18.401 19.000 0.125 0.000 0.847 149 A HN 0.313 nan 8.150 nan 0.000 0.445 150 A N -0.275 122.535 122.820 -0.017 0.000 2.119 150 A HA 0.029 4.352 4.320 0.004 0.000 0.217 150 A C 2.191 179.868 177.584 0.155 0.000 1.153 150 A CA 2.033 54.109 52.037 0.065 0.000 0.692 150 A CB -1.076 17.962 19.000 0.063 0.000 0.799 150 A HN 0.698 nan 8.150 nan 0.000 0.458 151 T N -4.596 110.019 114.554 0.101 0.000 3.067 151 T HA 0.358 4.711 4.350 0.004 0.000 0.261 151 T C 1.491 176.303 174.700 0.187 0.000 1.110 151 T CA 1.204 63.437 62.100 0.222 0.000 1.113 151 T CB 0.037 68.950 68.868 0.076 0.000 0.917 151 T HN 1.559 nan 8.240 nan 0.000 0.499 152 G N 0.162 108.976 108.800 0.023 0.000 2.176 152 G HA2 -0.294 3.669 3.960 0.004 0.000 0.232 152 G HA3 -0.294 3.669 3.960 0.004 0.000 0.232 152 G C 0.888 175.789 174.900 0.001 0.000 0.986 152 G CA 0.140 45.217 45.100 -0.039 0.000 0.643 152 G HN 0.468 nan 8.290 nan 0.000 0.522 153 V N 0.612 120.510 119.914 -0.026 0.000 2.343 153 V HA -0.113 4.009 4.120 0.004 0.000 0.247 153 V C 2.417 178.581 176.094 0.116 0.000 1.051 153 V CA 2.508 64.804 62.300 -0.007 0.000 1.036 153 V CB -0.747 31.019 31.823 -0.095 0.000 0.654 153 V HN 0.512 nan 8.190 nan 0.000 0.451 154 F N -0.314 119.658 119.950 0.038 0.000 2.250 154 F HA -0.203 4.327 4.527 0.004 0.000 0.301 154 F C 2.718 178.545 175.800 0.044 0.000 1.077 154 F CA 1.291 59.319 58.000 0.047 0.000 1.348 154 F CB -0.172 38.852 39.000 0.041 0.000 1.040 154 F HN 0.028 nan 8.300 nan 0.000 0.509 155 R N 0.403 121.019 120.500 0.192 0.000 2.092 155 R HA -0.115 4.227 4.340 0.004 0.000 0.231 155 R C 2.060 178.410 176.300 0.083 0.000 1.119 155 R CA 1.023 57.182 56.100 0.099 0.000 0.970 155 R CB -0.284 30.027 30.300 0.019 0.000 0.864 155 R HN 0.108 nan 8.270 nan 0.000 0.440 156 V N 0.179 120.141 119.914 0.080 0.000 2.343 156 V HA -0.226 3.897 4.120 0.004 0.000 0.247 156 V C 2.286 178.419 176.094 0.065 0.000 1.051 156 V CA 1.593 63.926 62.300 0.055 0.000 1.036 156 V CB -0.208 31.642 31.823 0.045 0.000 0.654 156 V HN 0.169 nan 8.190 nan 0.000 0.451 157 V N -0.092 119.901 119.914 0.132 0.000 2.358 157 V HA -0.324 3.798 4.120 0.004 0.000 0.246 157 V C 2.427 178.646 176.094 0.209 0.000 1.047 157 V CA 2.318 64.712 62.300 0.157 0.000 1.035 157 V CB -0.766 31.219 31.823 0.271 0.000 0.658 157 V HN 0.655 nan 8.190 nan 0.000 0.452 158 Q N 0.396 120.323 119.800 0.211 0.000 2.045 158 Q HA -0.322 4.020 4.340 0.004 0.000 0.206 158 Q C 2.262 178.381 176.000 0.198 0.000 0.991 158 Q CA 2.515 58.455 55.803 0.229 0.000 0.851 158 Q CB -0.224 28.615 28.738 0.168 0.000 0.911 158 Q HN 0.725 nan 8.270 nan 0.000 0.418 159 E N -0.222 120.043 120.200 0.108 0.000 2.085 159 E HA -0.222 4.131 4.350 0.004 0.000 0.194 159 E C 1.896 178.514 176.600 0.030 0.000 0.994 159 E CA 1.238 57.675 56.400 0.062 0.000 0.801 159 E CB -0.174 29.538 29.700 0.020 0.000 0.743 159 E HN 0.537 nan 8.360 nan 0.000 0.453 160 A N 0.080 122.879 122.820 -0.035 0.000 1.877 160 A HA -0.160 4.162 4.320 0.004 0.000 0.216 160 A C 1.927 179.394 177.584 -0.194 0.000 1.186 160 A CA 1.161 53.093 52.037 -0.176 0.000 0.620 160 A CB -0.775 18.032 19.000 -0.322 0.000 0.822 160 A HN 0.266 nan 8.150 nan 0.000 0.443 161 F N 0.157 120.128 119.950 0.034 0.000 2.206 161 F HA -0.137 4.392 4.527 0.004 0.000 0.298 161 F C 2.159 178.013 175.800 0.092 0.000 1.090 161 F CA 1.143 59.174 58.000 0.051 0.000 1.323 161 F CB -0.082 39.006 39.000 0.148 0.000 1.028 161 F HN 0.181 nan 8.300 nan 0.000 0.492 162 D N 0.346 120.922 120.400 0.294 0.000 2.144 162 D HA -0.159 4.483 4.640 0.004 0.000 0.199 162 D C 2.008 178.395 176.300 0.145 0.000 0.984 162 D CA 1.209 55.356 54.000 0.245 0.000 0.834 162 D CB -0.303 40.650 40.800 0.256 0.000 0.955 162 D HN 0.400 nan 8.370 nan 0.000 0.465 163 E N 0.024 120.269 120.200 0.076 0.000 2.077 163 E HA -0.156 4.197 4.350 0.004 0.000 0.193 163 E C 2.069 178.669 176.600 0.001 0.000 0.989 163 E CA 0.332 56.746 56.400 0.022 0.000 0.800 163 E CB -0.052 29.634 29.700 -0.024 0.000 0.746 163 E HN 0.102 nan 8.360 nan 0.000 0.452 164 L N 1.054 122.253 121.223 -0.039 0.000 2.083 164 L HA -0.131 4.212 4.340 0.004 0.000 0.209 164 L C 1.988 178.854 176.870 -0.006 0.000 1.083 164 L CA 1.442 56.210 54.840 -0.120 0.000 0.752 164 L CB -0.188 41.671 42.059 -0.332 0.000 0.899 164 L HN 0.111 nan 8.230 nan 0.000 0.433 165 I N -0.598 120.057 120.570 0.142 0.000 2.226 165 I HA -0.235 3.938 4.170 0.004 0.000 0.245 165 I C 2.399 178.612 176.117 0.160 0.000 1.100 165 I CA 0.963 62.419 61.300 0.260 0.000 1.374 165 I CB -0.393 37.802 38.000 0.326 0.000 1.057 165 I HN 0.278 nan 8.210 nan 0.000 0.413 166 E N 0.960 121.228 120.200 0.113 0.000 2.085 166 E HA -0.210 4.142 4.350 0.004 0.000 0.194 166 E C 2.131 178.765 176.600 0.057 0.000 0.994 166 E CA 1.104 57.550 56.400 0.077 0.000 0.801 166 E CB -0.229 29.507 29.700 0.061 0.000 0.743 166 E HN 0.385 nan 8.360 nan 0.000 0.453 167 K N 0.527 120.953 120.400 0.042 0.000 2.097 167 K HA -0.000 4.322 4.320 0.004 0.000 0.205 167 K C 2.088 178.718 176.600 0.050 0.000 1.050 167 K CA 0.957 57.261 56.287 0.028 0.000 0.938 167 K CB -0.466 32.033 32.500 -0.002 0.000 0.718 167 K HN 0.087 nan 8.250 nan 0.000 0.442 168 A N 2.004 124.877 122.820 0.088 0.000 1.940 168 A HA -0.196 4.126 4.320 0.004 0.000 0.219 168 A C 1.988 179.623 177.584 0.085 0.000 1.176 168 A CA 1.662 53.774 52.037 0.125 0.000 0.631 168 A CB -0.342 18.800 19.000 0.237 0.000 0.814 168 A HN 0.294 nan 8.150 nan 0.000 0.446 169 K N 0.211 120.657 120.400 0.075 0.000 2.365 169 K HA -0.048 4.275 4.320 0.004 0.000 0.199 169 K C -0.338 176.282 176.600 0.033 0.000 1.045 169 K CA 0.768 57.084 56.287 0.049 0.000 0.962 169 K CB 0.086 32.615 32.500 0.048 0.000 0.759 169 K HN 0.549 nan 8.250 nan 0.000 0.469 170 E N 1.641 121.860 120.200 0.032 0.000 2.373 170 E HA 0.039 4.391 4.350 0.004 0.000 0.233 170 E C -0.348 176.264 176.600 0.020 0.000 1.035 170 E CA -0.194 56.219 56.400 0.021 0.000 0.930 170 E CB 0.809 30.519 29.700 0.017 0.000 1.278 170 E HN 0.014 nan 8.360 nan 0.000 0.452 171 D N 2.108 122.519 120.400 0.018 0.000 6.235 171 D HA -0.279 4.364 4.640 0.004 0.000 0.293 171 D C -0.280 176.036 176.300 0.025 0.000 1.817 171 D CA 1.970 55.982 54.000 0.020 0.000 0.850 171 D CB 0.062 40.869 40.800 0.011 0.000 0.721 171 D HN 0.399 nan 8.370 nan 0.000 0.899 172 E N -0.033 120.178 120.200 0.018 0.000 2.003 172 E HA 0.324 4.677 4.350 0.004 0.000 0.279 172 E C -0.240 176.372 176.600 0.020 0.000 1.132 172 E CA -0.040 56.370 56.400 0.017 0.000 0.888 172 E CB 0.453 30.157 29.700 0.007 0.000 1.056 172 E HN 0.335 nan 8.360 nan 0.000 0.399 173 I N 3.051 123.641 120.570 0.032 0.000 2.396 173 I HA 0.046 4.219 4.170 0.004 0.000 0.289 173 I C 0.628 176.751 176.117 0.010 0.000 1.056 173 I CA -0.182 61.130 61.300 0.021 0.000 1.365 173 I CB 0.445 38.470 38.000 0.042 0.000 1.407 173 I HN 0.436 nan 8.210 nan 0.000 0.509 174 S N 3.831 119.527 115.700 -0.007 0.000 2.722 174 S HA 0.278 4.750 4.470 0.004 0.000 0.292 174 S C 0.879 175.467 174.600 -0.020 0.000 1.135 174 S CA -0.709 57.485 58.200 -0.010 0.000 1.003 174 S CB 1.774 64.966 63.200 -0.013 0.000 1.067 174 S HN 0.713 nan 8.310 nan 0.000 0.546 175 E N 0.732 120.922 120.200 -0.017 0.000 2.160 175 E HA -0.210 4.143 4.350 0.004 0.000 0.195 175 E C 1.247 177.823 176.600 -0.040 0.000 0.991 175 E CA 1.392 57.779 56.400 -0.023 0.000 0.810 175 E CB -0.240 29.453 29.700 -0.011 0.000 0.742 175 E HN 0.661 nan 8.360 nan 0.000 0.466 176 N N 0.808 119.486 118.700 -0.037 0.000 2.459 176 N HA -0.109 4.634 4.740 0.004 0.000 0.181 176 N C 0.680 176.152 175.510 -0.062 0.000 1.046 176 N CA 0.849 53.872 53.050 -0.046 0.000 0.904 176 N CB 0.030 38.497 38.487 -0.033 0.000 0.964 176 N HN 0.222 nan 8.380 nan 0.000 0.444 177 D N 0.722 121.083 120.400 -0.064 0.000 2.333 177 D HA 0.091 4.733 4.640 0.004 0.000 0.208 177 D C 0.707 176.932 176.300 -0.125 0.000 0.984 177 D CA 0.100 54.051 54.000 -0.082 0.000 0.873 177 D CB 0.363 41.123 40.800 -0.066 0.000 0.935 177 D HN 0.198 nan 8.370 nan 0.000 0.521 178 L N 2.984 124.130 121.223 -0.128 0.000 2.416 178 L HA 0.173 4.515 4.340 0.004 0.000 0.272 178 L C -1.889 174.845 176.870 -0.226 0.000 1.161 178 L CA -1.551 53.186 54.840 -0.172 0.000 0.845 178 L CB 0.268 42.251 42.059 -0.127 0.000 1.119 178 L HN -0.182 nan 8.230 nan 0.000 0.464 179 P HA 0.079 nan 4.420 nan 0.000 0.268 179 P C -1.126 175.905 177.300 -0.448 0.000 1.205 179 P CA -0.158 62.748 63.100 -0.324 0.000 0.771 179 P CB 0.559 32.033 31.700 -0.376 0.000 0.858 180 K N 2.992 123.113 120.400 -0.464 0.000 2.827 180 K HA 0.400 4.723 4.320 0.004 0.000 0.186 180 K C -0.669 175.718 176.600 -0.354 0.000 1.093 180 K CA -0.305 55.501 56.287 -0.802 0.000 0.993 180 K CB 0.755 32.877 32.500 -0.630 0.000 1.199 180 K HN 0.427 nan 8.250 nan 0.000 0.598 181 L N 1.644 122.748 121.223 -0.197 0.000 2.346 181 L HA 0.591 4.933 4.340 0.004 0.000 0.274 181 L C -0.385 176.583 176.870 0.164 0.000 1.007 181 L CA -1.366 53.477 54.840 0.005 0.000 0.818 181 L CB 2.163 44.199 42.059 -0.039 0.000 1.284 181 L HN 0.018 nan 8.230 nan 0.000 0.424 182 V N 4.388 124.379 119.914 0.129 0.000 2.407 182 V HA 0.455 4.578 4.120 0.004 0.000 0.291 182 V C -0.118 176.017 176.094 0.069 0.000 1.018 182 V CA -0.312 62.056 62.300 0.114 0.000 0.842 182 V CB 1.960 33.843 31.823 0.100 0.000 0.996 182 V HN 0.506 nan 8.190 nan 0.000 0.426 183 I N 5.824 126.432 120.570 0.065 0.000 2.354 183 I HA 0.630 4.802 4.170 0.004 0.000 0.292 183 I C -0.528 175.614 176.117 0.041 0.000 0.989 183 I CA -0.158 61.171 61.300 0.050 0.000 1.188 183 I CB 1.779 39.811 38.000 0.055 0.000 1.342 183 I HN 0.801 nan 8.210 nan 0.000 0.457 184 D N 4.771 125.191 120.400 0.032 0.000 2.825 184 D HA 0.219 4.862 4.640 0.004 0.000 0.327 184 D C 0.780 177.093 176.300 0.022 0.000 1.277 184 D CA -0.825 53.190 54.000 0.025 0.000 0.950 184 D CB 0.627 41.441 40.800 0.024 0.000 1.438 184 D HN 0.219 nan 8.370 nan 0.000 0.526 185 R N -0.341 120.169 120.500 0.016 0.000 2.159 185 R HA -0.215 4.128 4.340 0.004 0.000 0.249 185 R C 0.895 177.206 176.300 0.018 0.000 1.136 185 R CA 2.015 58.123 56.100 0.013 0.000 0.951 185 R CB -0.651 29.653 30.300 0.006 0.000 0.876 185 R HN 0.440 nan 8.270 nan 0.000 0.440 186 N N -0.240 118.470 118.700 0.017 0.000 2.512 186 N HA -0.061 4.681 4.740 0.004 0.000 0.183 186 N C 1.318 176.841 175.510 0.022 0.000 1.073 186 N CA 1.104 54.164 53.050 0.017 0.000 0.911 186 N CB -0.265 38.230 38.487 0.013 0.000 0.964 186 N HN 0.277 nan 8.380 nan 0.000 0.447 187 T N 1.256 115.826 114.554 0.027 0.000 2.778 187 T HA -0.061 4.291 4.350 0.004 0.000 0.269 187 T C 1.895 176.617 174.700 0.036 0.000 1.050 187 T CA 0.716 62.833 62.100 0.029 0.000 1.137 187 T CB -0.109 68.777 68.868 0.031 0.000 0.860 187 T HN 0.241 nan 8.240 nan 0.000 0.468 188 L N 0.366 121.620 121.223 0.051 0.000 2.275 188 L HA 0.045 4.388 4.340 0.004 0.000 0.215 188 L C 2.239 179.148 176.870 0.065 0.000 1.119 188 L CA 0.725 55.613 54.840 0.081 0.000 0.790 188 L CB -0.621 41.514 42.059 0.126 0.000 0.919 188 L HN 0.289 nan 8.230 nan 0.000 0.443 189 L N -0.250 120.996 121.223 0.038 0.000 2.275 189 L HA -0.161 4.181 4.340 0.004 0.000 0.215 189 L C 1.688 178.571 176.870 0.021 0.000 1.119 189 L CA 1.081 55.936 54.840 0.025 0.000 0.790 189 L CB -0.297 41.770 42.059 0.012 0.000 0.919 189 L HN 0.341 nan 8.230 nan 0.000 0.443 190 E N -0.676 119.537 120.200 0.021 0.000 2.474 190 E HA 0.132 4.485 4.350 0.004 0.000 0.195 190 E C 0.298 176.905 176.600 0.012 0.000 1.039 190 E CA -0.119 56.289 56.400 0.013 0.000 0.881 190 E CB 0.497 30.203 29.700 0.009 0.000 0.970 190 E HN 0.398 nan 8.360 nan 0.000 0.486 191 R N 0.382 120.894 120.500 0.020 0.000 2.875 191 R HA 0.377 4.719 4.340 0.004 0.000 0.251 191 R C -0.029 176.280 176.300 0.015 0.000 1.123 191 R CA -0.583 55.523 56.100 0.011 0.000 1.064 191 R CB 1.038 31.342 30.300 0.006 0.000 1.205 191 R HN -0.018 nan 8.270 nan 0.000 0.503 192 E N 0.713 120.909 120.200 -0.007 0.000 3.167 192 E HA -0.006 4.346 4.350 0.004 0.000 0.210 192 E C 0.065 176.634 176.600 -0.052 0.000 1.004 192 E CA -0.006 56.391 56.400 -0.005 0.000 1.256 192 E CB 0.986 30.681 29.700 -0.008 0.000 1.193 192 E HN 0.492 nan 8.360 nan 0.000 0.448 193 E N 0.436 120.570 120.200 -0.110 0.000 2.058 193 E HA -0.128 4.225 4.350 0.004 0.000 0.194 193 E C -0.323 176.007 176.600 -0.449 0.000 0.997 193 E CA 1.295 57.480 56.400 -0.360 0.000 0.801 193 E CB 0.147 29.493 29.700 -0.590 0.000 0.746 193 E HN 0.105 nan 8.360 nan 0.000 0.450 194 F N 0.863 120.814 119.950 0.002 0.000 2.427 194 F HA 0.284 4.813 4.527 0.003 0.000 0.346 194 F C 1.343 177.145 175.800 0.004 0.000 1.120 194 F CA -0.633 57.370 58.000 0.006 0.000 1.033 194 F CB 1.482 40.484 39.000 0.003 0.000 1.126 194 F HN -0.033 nan 8.300 nan 0.000 0.462 195 E N 2.374 122.677 120.200 0.172 0.000 2.106 195 E HA -0.213 4.139 4.350 0.004 0.000 0.192 195 E C 0.014 176.683 176.600 0.114 0.000 0.984 195 E CA 0.751 57.217 56.400 0.111 0.000 0.806 195 E CB 0.091 29.841 29.700 0.083 0.000 0.750 195 E HN 0.687 nan 8.360 nan 0.000 0.458 196 N N 0.726 119.515 118.700 0.148 0.000 2.426 196 N HA 0.075 4.817 4.740 0.004 0.000 0.275 196 N C -1.742 173.799 175.510 0.052 0.000 1.019 196 N CA -1.436 51.678 53.050 0.106 0.000 0.941 196 N CB 1.691 40.252 38.487 0.122 0.000 1.123 196 N HN -0.158 nan 8.380 nan 0.000 0.486 197 P HA -0.115 nan 4.420 nan 0.000 0.222 197 P C 0.389 177.520 177.300 -0.282 0.000 1.153 197 P CA 1.241 64.231 63.100 -0.183 0.000 0.798 197 P CB 0.071 31.595 31.700 -0.293 0.000 0.796 198 Y N 0.741 121.000 120.300 -0.069 0.000 2.314 198 Y HA 0.069 4.621 4.550 0.003 0.000 0.293 198 Y C 2.872 178.666 175.900 -0.177 0.000 1.129 198 Y CA 0.947 58.988 58.100 -0.098 0.000 1.201 198 Y CB -1.412 37.010 38.460 -0.065 0.000 0.999 198 Y HN -0.047 nan 8.280 nan 0.000 0.541 199 A N 0.219 122.990 122.820 -0.082 0.000 1.902 199 A HA -0.250 4.072 4.320 0.004 0.000 0.217 199 A C 2.339 179.423 177.584 -0.834 0.000 1.181 199 A CA 1.890 53.715 52.037 -0.352 0.000 0.623 199 A CB -0.785 18.084 19.000 -0.218 0.000 0.818 199 A HN 0.521 nan 8.150 nan 0.000 0.443 200 M N 0.418 119.610 119.600 -0.680 0.000 2.086 200 M HA -0.146 4.337 4.480 0.004 0.000 0.261 200 M C 2.088 178.180 176.300 -0.347 0.000 1.067 200 M CA 2.474 57.412 55.300 -0.603 0.000 1.116 200 M CB -0.261 32.263 32.600 -0.126 0.000 1.348 200 M HN 0.419 nan 8.290 nan 0.000 0.407 201 V N -2.083 117.695 119.914 -0.226 0.000 2.667 201 V HA -0.147 3.976 4.120 0.004 0.000 0.252 201 V C 1.875 177.900 176.094 -0.116 0.000 1.065 201 V CA 1.566 63.784 62.300 -0.136 0.000 1.083 201 V CB -1.026 30.739 31.823 -0.097 0.000 0.692 201 V HN 0.451 nan 8.190 nan 0.000 0.468 202 K N 1.196 121.509 120.400 -0.144 0.000 2.057 202 K HA 0.078 4.401 4.320 0.004 0.000 0.206 202 K C 2.446 178.959 176.600 -0.146 0.000 1.050 202 K CA 1.469 57.684 56.287 -0.120 0.000 0.935 202 K CB -0.485 31.947 32.500 -0.113 0.000 0.715 202 K HN 0.582 nan 8.250 nan 0.000 0.439 203 A N 1.241 123.909 122.820 -0.253 0.000 1.933 203 A HA -0.159 4.163 4.320 0.004 0.000 0.218 203 A C 2.112 179.650 177.584 -0.077 0.000 1.175 203 A CA 1.420 53.355 52.037 -0.170 0.000 0.628 203 A CB -0.439 18.416 19.000 -0.243 0.000 0.814 203 A HN 0.178 nan 8.150 nan 0.000 0.444 204 M N -0.502 119.048 119.600 -0.084 0.000 2.117 204 M HA -0.146 4.336 4.480 0.004 0.000 0.262 204 M C 2.548 178.827 176.300 -0.034 0.000 1.065 204 M CA 1.479 56.755 55.300 -0.040 0.000 1.114 204 M CB -0.436 32.141 32.600 -0.039 0.000 1.361 204 M HN 0.467 nan 8.290 nan 0.000 0.408 205 A N 0.492 123.286 122.820 -0.044 0.000 1.908 205 A HA -0.102 4.221 4.320 0.004 0.000 0.218 205 A C 2.389 179.956 177.584 -0.029 0.000 1.181 205 A CA 2.028 54.046 52.037 -0.031 0.000 0.627 205 A CB -1.039 17.942 19.000 -0.030 0.000 0.818 205 A HN 0.505 nan 8.150 nan 0.000 0.445 206 A N -0.241 122.556 122.820 -0.038 0.000 1.908 206 A HA -0.091 4.232 4.320 0.004 0.000 0.218 206 A C 2.173 179.737 177.584 -0.034 0.000 1.181 206 A CA 1.612 53.626 52.037 -0.038 0.000 0.627 206 A CB -0.627 18.346 19.000 -0.044 0.000 0.818 206 A HN 0.489 nan 8.150 nan 0.000 0.445 207 L N -1.116 120.091 121.223 -0.027 0.000 2.141 207 L HA -0.159 4.183 4.340 0.004 0.000 0.209 207 L C 2.637 179.501 176.870 -0.010 0.000 1.094 207 L CA 1.584 56.413 54.840 -0.020 0.000 0.763 207 L CB -0.470 41.584 42.059 -0.009 0.000 0.908 207 L HN 0.473 nan 8.230 nan 0.000 0.437 208 E N 1.154 121.349 120.200 -0.008 0.000 2.051 208 E HA -0.200 4.152 4.350 0.004 0.000 0.192 208 E C 2.067 178.668 176.600 0.001 0.000 0.991 208 E CA 1.467 57.866 56.400 -0.002 0.000 0.799 208 E CB -0.183 29.515 29.700 -0.003 0.000 0.748 208 E HN 0.386 nan 8.360 nan 0.000 0.449 209 I N 0.422 120.989 120.570 -0.004 0.000 2.226 209 I HA -0.269 3.903 4.170 0.004 0.000 0.245 209 I C 2.392 178.512 176.117 0.005 0.000 1.100 209 I CA 1.087 62.387 61.300 0.001 0.000 1.374 209 I CB -0.424 37.572 38.000 -0.006 0.000 1.057 209 I HN 0.201 nan 8.210 nan 0.000 0.413 210 A N 0.205 123.020 122.820 -0.009 0.000 1.883 210 A HA -0.292 4.030 4.320 0.004 0.000 0.217 210 A C 2.335 179.933 177.584 0.023 0.000 1.186 210 A CA 2.100 54.132 52.037 -0.008 0.000 0.624 210 A CB -0.700 18.277 19.000 -0.038 0.000 0.822 210 A HN 0.503 nan 8.150 nan 0.000 0.444 211 E N -0.185 120.027 120.200 0.020 0.000 2.077 211 E HA -0.216 4.136 4.350 0.004 0.000 0.193 211 E C 1.527 178.151 176.600 0.039 0.000 0.989 211 E CA 1.273 57.691 56.400 0.031 0.000 0.800 211 E CB -0.132 29.582 29.700 0.023 0.000 0.746 211 E HN 0.584 nan 8.360 nan 0.000 0.452 212 N N 0.251 118.971 118.700 0.032 0.000 2.309 212 N HA -0.122 4.620 4.740 0.004 0.000 0.182 212 N C 1.812 177.353 175.510 0.051 0.000 1.018 212 N CA 0.691 53.762 53.050 0.036 0.000 0.876 212 N CB -0.249 38.254 38.487 0.027 0.000 0.972 212 N HN 0.054 nan 8.380 nan 0.000 0.434 213 V N 1.584 121.536 119.914 0.063 0.000 2.324 213 V HA -0.266 3.856 4.120 0.004 0.000 0.250 213 V C 2.411 178.563 176.094 0.097 0.000 1.060 213 V CA 1.878 64.234 62.300 0.094 0.000 1.042 213 V CB -0.997 30.905 31.823 0.131 0.000 0.650 213 V HN 0.324 nan 8.190 nan 0.000 0.450 214 A N -0.135 122.739 122.820 0.091 0.000 1.933 214 A HA -0.256 4.066 4.320 0.004 0.000 0.218 214 A C 1.988 179.621 177.584 0.081 0.000 1.175 214 A CA 2.009 54.100 52.037 0.090 0.000 0.628 214 A CB -0.567 18.483 19.000 0.084 0.000 0.814 214 A HN 0.577 nan 8.150 nan 0.000 0.444 215 D N -0.238 120.202 120.400 0.066 0.000 2.144 215 D HA -0.084 4.558 4.640 0.004 0.000 0.200 215 D C 2.071 178.405 176.300 0.056 0.000 0.978 215 D CA 1.422 55.458 54.000 0.060 0.000 0.833 215 D CB -0.362 40.465 40.800 0.046 0.000 0.961 215 D HN 0.282 nan 8.370 nan 0.000 0.470 216 V N 0.923 120.868 119.914 0.052 0.000 2.323 216 V HA -0.182 3.940 4.120 0.004 0.000 0.244 216 V C 2.551 178.663 176.094 0.030 0.000 1.041 216 V CA 1.450 63.773 62.300 0.039 0.000 1.025 216 V CB -0.622 31.225 31.823 0.041 0.000 0.656 216 V HN 0.114 nan 8.190 nan 0.000 0.451 217 S N 0.158 115.883 115.700 0.043 0.000 2.359 217 S HA -0.198 4.274 4.470 0.004 0.000 0.224 217 S C 2.057 176.652 174.600 -0.009 0.000 1.035 217 S CA 1.667 59.873 58.200 0.011 0.000 1.018 217 S CB -0.364 62.854 63.200 0.029 0.000 0.876 217 S HN 0.361 nan 8.310 nan 0.000 0.448 218 V N 1.827 121.786 119.914 0.075 0.000 2.287 218 V HA -0.226 3.896 4.120 0.004 0.000 0.248 218 V C 2.528 178.698 176.094 0.126 0.000 1.053 218 V CA 2.164 64.575 62.300 0.185 0.000 1.027 218 V CB -0.660 31.290 31.823 0.212 0.000 0.646 218 V HN 0.578 nan 8.190 nan 0.000 0.447 219 E N 0.334 120.577 120.200 0.072 0.000 2.058 219 E HA -0.211 4.142 4.350 0.004 0.000 0.194 219 E C 2.239 178.844 176.600 0.009 0.000 0.997 219 E CA 1.633 58.063 56.400 0.050 0.000 0.801 219 E CB -0.505 29.219 29.700 0.040 0.000 0.746 219 E HN 0.569 nan 8.360 nan 0.000 0.450 220 G N -0.158 108.624 108.800 -0.029 0.000 2.422 220 G HA2 -0.223 3.740 3.960 0.004 0.000 0.218 220 G HA3 -0.223 3.740 3.960 0.004 0.000 0.218 220 G C 1.574 176.346 174.900 -0.214 0.000 1.140 220 G CA 0.848 45.910 45.100 -0.063 0.000 0.775 220 G HN 0.390 nan 8.290 nan 0.000 0.545 221 C N -0.892 118.213 119.300 -0.326 0.000 2.518 221 C HA 0.365 4.828 4.460 0.004 0.000 0.283 221 C C 1.971 176.547 174.990 -0.690 0.000 1.351 221 C CA 0.130 58.765 59.018 -0.638 0.000 1.745 221 C CB -0.640 26.546 27.740 -0.923 0.000 2.107 221 C HN 0.375 nan 8.230 nan 0.000 0.502 222 F N -0.925 118.980 119.950 -0.075 0.000 2.746 222 F HA 0.246 4.775 4.527 0.004 0.000 0.313 222 F C 1.712 177.491 175.800 -0.035 0.000 1.095 222 F CA 0.394 58.362 58.000 -0.053 0.000 1.224 222 F CB -0.191 38.789 39.000 -0.033 0.000 1.060 222 F HN -0.067 nan 8.300 nan 0.000 0.584 223 V N -1.562 118.417 119.914 0.108 0.000 2.840 223 V HA 0.081 4.203 4.120 0.004 0.000 0.234 223 V C 0.335 176.465 176.094 0.061 0.000 1.159 223 V CA 0.129 62.480 62.300 0.084 0.000 1.194 223 V CB -0.035 31.834 31.823 0.075 0.000 0.971 223 V HN -0.051 nan 8.190 nan 0.000 0.494 224 E N 1.069 121.304 120.200 0.057 0.000 2.324 224 E HA 0.064 4.417 4.350 0.004 0.000 0.271 224 E C 0.616 177.308 176.600 0.153 0.000 1.028 224 E CA 0.319 56.779 56.400 0.099 0.000 0.890 224 E CB 0.809 30.583 29.700 0.123 0.000 1.004 224 E HN 0.234 nan 8.360 nan 0.000 0.431 225 Q N 2.475 122.378 119.800 0.171 0.000 2.280 225 Q HA 0.083 4.426 4.340 0.004 0.000 0.228 225 Q C -0.508 175.657 176.000 0.274 0.000 0.857 225 Q CA 0.065 55.992 55.803 0.207 0.000 0.939 225 Q CB 0.464 29.266 28.738 0.107 0.000 1.114 225 Q HN 0.536 nan 8.270 nan 0.000 0.514 226 D N 1.702 122.196 120.400 0.157 0.000 2.316 226 D HA 0.038 4.680 4.640 0.004 0.000 0.245 226 D C 1.044 177.138 176.300 -0.344 0.000 1.171 226 D CA -0.048 53.939 54.000 -0.023 0.000 0.856 226 D CB 1.128 41.909 40.800 -0.032 0.000 1.090 226 D HN 0.038 nan 8.370 nan 0.000 0.476 227 K N 3.117 123.098 120.400 -0.698 0.000 2.152 227 K HA -0.170 4.152 4.320 0.004 0.000 0.206 227 K C 1.092 177.273 176.600 -0.699 0.000 1.048 227 K CA 1.231 56.678 56.287 -1.399 0.000 0.933 227 K CB -0.028 32.009 32.500 -0.773 0.000 0.721 227 K HN 0.388 nan 8.250 nan 0.000 0.447 228 E N 0.593 120.576 120.200 -0.361 0.000 2.265 228 E HA -0.138 4.215 4.350 0.004 0.000 0.196 228 E C 1.951 178.443 176.600 -0.180 0.000 0.996 228 E CA 0.988 57.261 56.400 -0.212 0.000 0.832 228 E CB 0.030 29.652 29.700 -0.131 0.000 0.756 228 E HN 0.457 nan 8.360 nan 0.000 0.491 229 R N -0.314 120.069 120.500 -0.195 0.000 2.142 229 R HA 0.011 4.353 4.340 0.004 0.000 0.204 229 R C 2.394 178.656 176.300 -0.064 0.000 1.059 229 R CA 0.680 56.720 56.100 -0.100 0.000 1.055 229 R CB -0.176 30.098 30.300 -0.043 0.000 0.976 229 R HN 0.310 nan 8.270 nan 0.000 0.483 230 Y N -0.720 119.545 120.300 -0.058 0.000 2.373 230 Y HA 0.021 4.574 4.550 0.004 0.000 0.293 230 Y C 1.818 177.648 175.900 -0.117 0.000 1.129 230 Y CA 0.162 58.213 58.100 -0.081 0.000 1.226 230 Y CB -0.435 37.981 38.460 -0.072 0.000 1.000 230 Y HN -0.294 nan 8.280 nan 0.000 0.549 231 V N 2.054 121.949 119.914 -0.031 0.000 2.270 231 V HA -0.167 3.955 4.120 0.004 0.000 0.245 231 V C -0.196 175.801 176.094 -0.161 0.000 1.043 231 V CA 1.981 64.257 62.300 -0.039 0.000 1.014 231 V CB -1.766 30.017 31.823 -0.066 0.000 0.645 231 V HN 0.300 nan 8.190 nan 0.000 0.447 232 P HA -0.144 nan 4.420 nan 0.000 0.215 232 P C 1.830 179.040 177.300 -0.150 0.000 1.153 232 P CA 1.614 64.632 63.100 -0.137 0.000 0.853 232 P CB -0.052 31.596 31.700 -0.087 0.000 0.788 233 I N -0.339 120.172 120.570 -0.100 0.000 2.127 233 I HA -0.232 3.941 4.170 0.004 0.000 0.241 233 I C 2.415 178.453 176.117 -0.133 0.000 1.075 233 I CA 1.726 62.980 61.300 -0.076 0.000 1.334 233 I CB -1.023 36.966 38.000 -0.019 0.000 1.040 233 I HN -0.121 nan 8.210 nan 0.000 0.405 234 V N -0.485 119.311 119.914 -0.196 0.000 2.407 234 V HA -0.214 3.909 4.120 0.004 0.000 0.248 234 V C 2.563 178.293 176.094 -0.606 0.000 1.055 234 V CA 1.663 63.781 62.300 -0.303 0.000 1.049 234 V CB -1.482 30.171 31.823 -0.284 0.000 0.662 234 V HN 0.361 nan 8.190 nan 0.000 0.455 235 A N 1.695 123.969 122.820 -0.911 0.000 1.933 235 A HA -0.160 4.163 4.320 0.004 0.000 0.218 235 A C 2.611 180.038 177.584 -0.261 0.000 1.175 235 A CA 2.571 54.023 52.037 -0.976 0.000 0.628 235 A CB -1.058 17.517 19.000 -0.709 0.000 0.814 235 A HN 0.983 nan 8.150 nan 0.000 0.444 236 S N 0.114 115.718 115.700 -0.159 0.000 2.402 236 S HA 0.065 4.538 4.470 0.004 0.000 0.229 236 S C 2.043 176.671 174.600 0.047 0.000 1.021 236 S CA 1.237 59.419 58.200 -0.030 0.000 0.974 236 S CB -0.603 62.579 63.200 -0.031 0.000 0.800 236 S HN 0.883 nan 8.310 nan 0.000 0.484 237 A N 1.768 124.631 122.820 0.072 0.000 1.902 237 A HA -0.104 4.219 4.320 0.004 0.000 0.217 237 A C 2.041 179.809 177.584 0.308 0.000 1.181 237 A CA 1.812 53.955 52.037 0.177 0.000 0.623 237 A CB -1.110 18.001 19.000 0.185 0.000 0.818 237 A HN 0.650 nan 8.150 nan 0.000 0.443 238 H N -0.082 119.085 119.070 0.163 0.000 2.395 238 H HA 0.009 4.567 4.556 0.004 0.000 0.299 238 H C 2.055 177.484 175.328 0.169 0.000 1.070 238 H CA 1.338 57.558 56.048 0.286 0.000 1.356 238 H CB 0.007 30.019 29.762 0.417 0.000 1.401 238 H HN 0.464 nan 8.280 nan 0.000 0.524 239 E N 0.243 120.582 120.200 0.233 0.000 2.110 239 E HA -0.150 4.203 4.350 0.004 0.000 0.193 239 E C 2.209 178.858 176.600 0.083 0.000 0.988 239 E CA 0.790 57.267 56.400 0.130 0.000 0.804 239 E CB -0.232 29.519 29.700 0.086 0.000 0.745 239 E HN 0.522 nan 8.360 nan 0.000 0.458 240 M N -0.160 119.488 119.600 0.080 0.000 2.080 240 M HA -0.186 4.297 4.480 0.004 0.000 0.260 240 M C 2.412 178.723 176.300 0.020 0.000 1.068 240 M CA 1.413 56.742 55.300 0.048 0.000 1.109 240 M CB -0.272 32.361 32.600 0.055 0.000 1.342 240 M HN 0.065 nan 8.290 nan 0.000 0.405 241 M N 0.059 119.666 119.600 0.012 0.000 2.175 241 M HA -0.133 4.349 4.480 0.004 0.000 0.264 241 M C 2.084 178.326 176.300 -0.098 0.000 1.063 241 M CA 1.717 56.957 55.300 -0.099 0.000 1.119 241 M CB -0.394 32.034 32.600 -0.287 0.000 1.377 241 M HN 0.080 nan 8.290 nan 0.000 0.415 242 R N -0.157 120.322 120.500 -0.035 0.000 2.091 242 R HA -0.160 4.183 4.340 0.004 0.000 0.238 242 R C 1.763 178.052 176.300 -0.018 0.000 1.136 242 R CA 1.460 57.549 56.100 -0.018 0.000 0.959 242 R CB -0.081 30.238 30.300 0.032 0.000 0.856 242 R HN 0.222 nan 8.270 nan 0.000 0.437 243 K N 0.023 120.418 120.400 -0.007 0.000 2.217 243 K HA 0.009 4.331 4.320 0.004 0.000 0.202 243 K C 1.935 178.521 176.600 -0.023 0.000 1.051 243 K CA 1.019 57.300 56.287 -0.010 0.000 0.952 243 K CB -0.121 32.379 32.500 -0.001 0.000 0.736 243 K HN 0.262 nan 8.250 nan 0.000 0.453 244 A N 1.688 124.488 122.820 -0.035 0.000 1.902 244 A HA -0.108 4.214 4.320 0.004 0.000 0.217 244 A C 2.413 179.965 177.584 -0.053 0.000 1.181 244 A CA 2.015 54.025 52.037 -0.046 0.000 0.623 244 A CB -0.529 18.436 19.000 -0.059 0.000 0.818 244 A HN 0.283 nan 8.150 nan 0.000 0.443 245 A N -0.188 122.594 122.820 -0.062 0.000 1.930 245 A HA -0.154 4.169 4.320 0.004 0.000 0.217 245 A C 1.897 179.461 177.584 -0.033 0.000 1.175 245 A CA 1.572 53.575 52.037 -0.057 0.000 0.627 245 A CB -0.489 18.470 19.000 -0.067 0.000 0.815 245 A HN 0.654 nan 8.150 nan 0.000 0.443 246 E N -0.216 119.968 120.200 -0.026 0.000 2.077 246 E HA -0.143 4.209 4.350 0.004 0.000 0.193 246 E C 1.927 178.515 176.600 -0.019 0.000 0.989 246 E CA 1.039 57.428 56.400 -0.017 0.000 0.800 246 E CB -0.290 29.403 29.700 -0.013 0.000 0.746 246 E HN 0.604 nan 8.360 nan 0.000 0.452 247 L N 0.662 121.869 121.223 -0.026 0.000 2.046 247 L HA -0.209 4.134 4.340 0.004 0.000 0.208 247 L C 2.549 179.398 176.870 -0.035 0.000 1.077 247 L CA 1.039 55.860 54.840 -0.032 0.000 0.747 247 L CB -0.364 41.672 42.059 -0.037 0.000 0.896 247 L HN 0.156 nan 8.230 nan 0.000 0.432 248 A N -0.323 122.480 122.820 -0.029 0.000 1.902 248 A HA -0.308 4.014 4.320 0.004 0.000 0.217 248 A C 1.937 179.528 177.584 0.012 0.000 1.181 248 A CA 2.158 54.189 52.037 -0.011 0.000 0.623 248 A CB -0.701 18.289 19.000 -0.017 0.000 0.818 248 A HN 0.481 nan 8.150 nan 0.000 0.443 249 D N -0.822 119.580 120.400 0.003 0.000 2.097 249 D HA -0.194 4.449 4.640 0.004 0.000 0.195 249 D C 1.938 178.246 176.300 0.013 0.000 0.989 249 D CA 1.632 55.640 54.000 0.013 0.000 0.827 249 D CB -0.139 40.664 40.800 0.004 0.000 0.966 249 D HN 0.599 nan 8.370 nan 0.000 0.456 250 E N -0.668 119.530 120.200 -0.003 0.000 2.085 250 E HA -0.215 4.138 4.350 0.004 0.000 0.194 250 E C 2.006 178.601 176.600 -0.008 0.000 0.994 250 E CA 0.979 57.374 56.400 -0.009 0.000 0.801 250 E CB -0.165 29.522 29.700 -0.022 0.000 0.743 250 E HN 0.375 nan 8.360 nan 0.000 0.453 251 A N 1.018 123.823 122.820 -0.025 0.000 1.877 251 A HA -0.225 4.098 4.320 0.004 0.000 0.216 251 A C 2.121 179.744 177.584 0.066 0.000 1.186 251 A CA 1.746 53.751 52.037 -0.054 0.000 0.620 251 A CB -0.521 18.373 19.000 -0.177 0.000 0.822 251 A HN 0.162 nan 8.150 nan 0.000 0.443 252 R N -0.412 120.154 120.500 0.111 0.000 2.096 252 R HA -0.126 4.216 4.340 0.004 0.000 0.235 252 R C 1.940 178.295 176.300 0.092 0.000 1.127 252 R CA 1.539 57.724 56.100 0.143 0.000 0.968 252 R CB -0.170 30.198 30.300 0.114 0.000 0.861 252 R HN 0.497 nan 8.270 nan 0.000 0.440 253 E N 0.621 120.854 120.200 0.055 0.000 2.153 253 E HA -0.199 4.153 4.350 0.004 0.000 0.194 253 E C 2.045 178.667 176.600 0.036 0.000 0.988 253 E CA 0.916 57.336 56.400 0.034 0.000 0.811 253 E CB -0.116 29.593 29.700 0.015 0.000 0.746 253 E HN 0.446 nan 8.360 nan 0.000 0.466 254 L N 1.114 122.363 121.223 0.042 0.000 2.046 254 L HA -0.183 4.160 4.340 0.004 0.000 0.208 254 L C 2.400 179.314 176.870 0.073 0.000 1.077 254 L CA 1.101 55.969 54.840 0.047 0.000 0.747 254 L CB -0.371 41.715 42.059 0.044 0.000 0.896 254 L HN 0.063 nan 8.230 nan 0.000 0.432 255 E N 0.474 120.741 120.200 0.112 0.000 2.077 255 E HA -0.223 4.129 4.350 0.004 0.000 0.193 255 E C 2.102 178.751 176.600 0.081 0.000 0.989 255 E CA 1.141 57.615 56.400 0.125 0.000 0.800 255 E CB -0.141 29.663 29.700 0.174 0.000 0.746 255 E HN 0.484 nan 8.360 nan 0.000 0.452 256 K N 0.857 121.296 120.400 0.064 0.000 2.103 256 K HA -0.107 4.216 4.320 0.004 0.000 0.207 256 K C 2.326 178.937 176.600 0.018 0.000 1.048 256 K CA 1.546 57.853 56.287 0.034 0.000 0.930 256 K CB -0.215 32.294 32.500 0.014 0.000 0.716 256 K HN 0.102 nan 8.250 nan 0.000 0.444 257 S N 0.947 116.660 115.700 0.022 0.000 2.474 257 S HA -0.062 4.411 4.470 0.004 0.000 0.235 257 S C 1.238 175.849 174.600 0.019 0.000 0.997 257 S CA 0.901 59.108 58.200 0.012 0.000 0.949 257 S CB -0.083 63.123 63.200 0.010 0.000 0.766 257 S HN 0.212 nan 8.310 nan 0.000 0.517 258 N N 1.263 119.984 118.700 0.035 0.000 2.214 258 N HA 0.104 4.847 4.740 0.004 0.000 0.214 258 N C -0.446 175.090 175.510 0.043 0.000 1.132 258 N CA 0.486 53.560 53.050 0.039 0.000 0.856 258 N CB 0.099 38.617 38.487 0.052 0.000 1.020 258 N HN 0.385 nan 8.380 nan 0.000 0.509 259 D N 0.753 121.178 120.400 0.042 0.000 2.697 259 D HA -0.213 4.430 4.640 0.004 0.000 0.235 259 D C -0.042 176.301 176.300 0.071 0.000 1.167 259 D CA 0.698 54.733 54.000 0.059 0.000 0.656 259 D CB -1.023 39.812 40.800 0.058 0.000 1.025 259 D HN 0.398 nan 8.370 nan 0.000 0.419 260 A N -0.086 122.776 122.820 0.071 0.000 2.630 260 A HA 0.403 4.725 4.320 0.004 0.000 0.287 260 A C 0.359 177.979 177.584 0.060 0.000 1.040 260 A CA -0.092 51.984 52.037 0.064 0.000 0.971 260 A CB 0.810 19.850 19.000 0.068 0.000 1.241 260 A HN 0.189 nan 8.150 nan 0.000 0.558 261 V N 1.726 121.682 119.914 0.070 0.000 2.421 261 V HA 0.067 4.189 4.120 0.004 0.000 0.271 261 V C 0.435 176.542 176.094 0.021 0.000 1.031 261 V CA -0.181 62.152 62.300 0.055 0.000 1.032 261 V CB 0.353 32.227 31.823 0.085 0.000 1.009 261 V HN 0.527 nan 8.190 nan 0.000 0.477 262 L N 8.092 129.298 121.223 -0.029 0.000 2.513 262 L HA 0.253 4.595 4.340 0.004 0.000 0.272 262 L C 0.434 177.280 176.870 -0.040 0.000 1.187 262 L CA 0.765 55.574 54.840 -0.052 0.000 0.895 262 L CB -0.041 41.950 42.059 -0.113 0.000 1.147 262 L HN 0.603 nan 8.230 nan 0.000 0.483 263 R N 2.837 123.318 120.500 -0.033 0.000 2.561 263 R HA 0.541 4.883 4.340 0.004 0.000 0.297 263 R C -0.620 175.650 176.300 -0.051 0.000 0.969 263 R CA -0.325 55.755 56.100 -0.033 0.000 0.879 263 R CB 1.567 31.853 30.300 -0.024 0.000 1.178 263 R HN 0.683 nan 8.270 nan 0.000 0.445 264 T N -0.499 114.016 114.554 -0.064 0.000 3.401 264 T HA 0.321 4.673 4.350 0.004 0.000 0.341 264 T C -2.260 172.350 174.700 -0.150 0.000 1.674 264 T CA -1.852 60.189 62.100 -0.097 0.000 1.600 264 T CB 0.667 69.475 68.868 -0.101 0.000 0.974 264 T HN 0.281 nan 8.240 nan 0.000 0.672 265 P HA 0.327 nan 4.420 nan 0.000 0.276 265 P C -0.539 176.681 177.300 -0.134 0.000 1.244 265 P CA -0.409 62.633 63.100 -0.097 0.000 0.801 265 P CB 0.683 32.365 31.700 -0.029 0.000 1.006 266 H N -0.430 118.650 119.070 0.016 0.000 2.610 266 H HA 0.458 5.017 4.556 0.005 0.000 0.336 266 H C 0.616 175.948 175.328 0.008 0.000 1.087 266 H CA -0.191 55.868 56.048 0.019 0.000 1.405 266 H CB 0.596 30.376 29.762 0.031 0.000 1.460 266 H HN 0.495 nan 8.280 nan 0.000 0.538 267 A N 4.415 127.309 122.820 0.122 0.000 2.313 267 A HA 0.208 4.530 4.320 0.004 0.000 0.261 267 A C -1.294 176.329 177.584 0.065 0.000 1.090 267 A CA -1.348 50.730 52.037 0.069 0.000 0.807 267 A CB 0.066 19.092 19.000 0.044 0.000 1.055 267 A HN 0.611 nan 8.150 nan 0.000 0.492 268 P HA -0.162 nan 4.420 nan 0.000 0.217 268 P C 0.512 177.816 177.300 0.008 0.000 1.148 268 P CA 1.693 64.800 63.100 0.013 0.000 0.828 268 P CB 0.031 31.733 31.700 0.004 0.000 0.783 269 D N -2.079 118.332 120.400 0.019 0.000 2.349 269 D HA 0.059 4.702 4.640 0.004 0.000 0.224 269 D C 1.450 177.770 176.300 0.034 0.000 1.029 269 D CA 0.713 54.724 54.000 0.017 0.000 0.879 269 D CB -0.758 40.053 40.800 0.017 0.000 0.906 269 D HN 0.251 nan 8.370 nan 0.000 0.528 270 G N 0.578 109.413 108.800 0.058 0.000 2.234 270 G HA2 -0.324 3.639 3.960 0.004 0.000 0.235 270 G HA3 -0.324 3.639 3.960 0.004 0.000 0.235 270 G C 0.341 175.348 174.900 0.178 0.000 0.997 270 G CA 0.190 45.350 45.100 0.101 0.000 0.623 270 G HN 0.665 nan 8.290 nan 0.000 0.514 271 K N 1.493 121.960 120.400 0.112 0.000 2.524 271 K HA 0.391 4.714 4.320 0.004 0.000 0.279 271 K C 0.364 177.015 176.600 0.084 0.000 0.993 271 K CA 0.170 56.509 56.287 0.088 0.000 1.030 271 K CB 0.714 33.243 32.500 0.048 0.000 0.891 271 K HN 0.397 nan 8.250 nan 0.000 0.488 272 V N 6.999 126.937 119.914 0.041 0.000 2.385 272 V HA 0.225 4.347 4.120 0.004 0.000 0.269 272 V C 0.416 176.480 176.094 -0.051 0.000 1.043 272 V CA -0.548 61.715 62.300 -0.061 0.000 0.906 272 V CB 0.158 31.924 31.823 -0.096 0.000 0.995 272 V HN 0.648 nan 8.190 nan 0.000 0.467 273 L N 3.458 124.643 121.223 -0.063 0.000 2.472 273 L HA 0.728 5.071 4.340 0.004 0.000 0.256 273 L C 0.402 177.238 176.870 -0.056 0.000 1.111 273 L CA -0.193 54.621 54.840 -0.043 0.000 0.800 273 L CB 1.378 43.418 42.059 -0.031 0.000 1.286 273 L HN 0.638 nan 8.230 nan 0.000 0.479 274 S N -0.410 115.265 115.700 -0.042 0.000 2.533 274 S HA 0.651 5.123 4.470 0.004 0.000 0.271 274 S C -1.611 172.969 174.600 -0.033 0.000 1.143 274 S CA -0.790 57.385 58.200 -0.041 0.000 0.891 274 S CB 1.335 64.514 63.200 -0.035 0.000 1.105 274 S HN 0.669 nan 8.310 nan 0.000 0.468 275 K N 2.198 122.578 120.400 -0.033 0.000 2.575 275 K HA 0.616 4.939 4.320 0.004 0.000 0.279 275 K C -0.392 176.199 176.600 -0.015 0.000 0.969 275 K CA -1.024 55.248 56.287 -0.024 0.000 0.868 275 K CB 1.065 33.545 32.500 -0.034 0.000 1.457 275 K HN 0.371 nan 8.250 nan 0.000 0.426 276 R N 0.472 120.972 120.500 0.000 0.000 2.302 276 R HA 0.189 4.531 4.340 0.004 0.000 0.187 276 R C -0.206 176.121 176.300 0.046 0.000 0.904 276 R CA 0.097 56.208 56.100 0.018 0.000 1.105 276 R CB 0.062 30.374 30.300 0.019 0.000 1.239 276 R HN 0.464 nan 8.270 nan 0.000 0.620 277 K N 1.307 121.734 120.400 0.044 0.000 2.350 277 K HA 0.059 4.382 4.320 0.004 0.000 0.279 277 K C 0.656 177.318 176.600 0.103 0.000 1.027 277 K CA -0.158 56.176 56.287 0.079 0.000 0.969 277 K CB 0.318 32.855 32.500 0.061 0.000 0.954 277 K HN -0.102 nan 8.250 nan 0.000 0.474 278 F N 2.644 122.598 119.950 0.007 0.000 2.091 278 F HA -0.253 4.276 4.527 0.003 0.000 0.299 278 F C 1.251 177.054 175.800 0.006 0.000 1.103 278 F CA 1.620 59.625 58.000 0.007 0.000 1.228 278 F CB 0.223 39.228 39.000 0.009 0.000 0.984 278 F HN 0.466 nan 8.300 nan 0.000 0.477 279 M N 0.229 119.871 119.600 0.071 0.000 2.495 279 M HA 0.065 4.548 4.480 0.004 0.000 0.237 279 M C 0.272 176.543 176.300 -0.048 0.000 1.131 279 M CA 0.286 55.566 55.300 -0.033 0.000 1.032 279 M CB -1.304 31.348 32.600 0.086 0.000 1.513 279 M HN 0.154 nan 8.290 nan 0.000 0.488 280 E N 2.076 122.255 120.200 -0.035 0.000 2.316 280 E HA 0.017 4.369 4.350 0.004 0.000 0.275 280 E C -0.727 175.838 176.600 -0.058 0.000 1.029 280 E CA -0.211 56.171 56.400 -0.030 0.000 0.871 280 E CB 0.869 30.563 29.700 -0.010 0.000 1.022 280 E HN 0.113 nan 8.360 nan 0.000 0.418 281 D N 5.996 126.368 120.400 -0.047 0.000 2.425 281 D HA 0.085 4.728 4.640 0.004 0.000 0.247 281 D C -2.072 174.204 176.300 -0.042 0.000 1.147 281 D CA -0.985 52.985 54.000 -0.049 0.000 0.879 281 D CB 0.862 41.641 40.800 -0.034 0.000 1.179 281 D HN 0.347 nan 8.370 nan 0.000 0.456 282 P HA 0.142 nan 4.420 nan 0.000 0.271 282 P C -0.455 176.829 177.300 -0.027 0.000 1.216 282 P CA 0.121 63.199 63.100 -0.038 0.000 0.771 282 P CB 1.289 32.964 31.700 -0.042 0.000 0.864 283 E N 0.000 120.186 120.200 -0.023 0.000 2.725 283 E HA 0.000 4.353 4.350 0.004 0.000 0.291 283 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 283 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440