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 3ca5_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSFTRNIVGR DGLcVDVRNG YDTDGTPLQL WPcGTQRNQR WTFDSDDTIR DATA SEQUENCE SMGKcMTANG LNNGSNIVIF NcSTAAENAI KWEVPIDGSI INPSSGLVMT DATA SEQUENCE APRAASRTIL LLEDNIYAAS QGWTVTNNVK PIVASIVGYK EMcLQSNGEN DATA SEQUENCE NGVWMEDcEA TSLQQQWALY GDRTIRVNST RGLcVTTNGY NSKDLIIILK DATA SEQUENCE cQGLPSQRWF FNSDGAIVNP KSRLVMDVRA SNVSLREIII FPATGNPNQQ DATA SEQUENCE WVTQVLP 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.815 174.700 0.191 0.000 1.109 1 T CA 0.000 62.189 62.100 0.148 0.000 1.349 1 T CB 0.000 68.932 68.868 0.107 0.000 0.612 2 S N 1.286 117.101 115.700 0.192 0.000 2.568 2 S HA 0.933 5.398 4.470 -0.008 0.000 0.293 2 S C -0.953 173.821 174.600 0.290 0.000 1.089 2 S CA -0.737 57.572 58.200 0.180 0.000 0.945 2 S CB 2.058 65.305 63.200 0.077 0.000 1.077 2 S HN 0.526 nan 8.310 nan 0.000 0.485 3 F N -1.607 118.435 119.950 0.152 0.000 2.668 3 F HA 0.847 5.369 4.527 -0.008 0.000 0.309 3 F C -1.023 174.907 175.800 0.216 0.000 1.117 3 F CA -0.812 57.270 58.000 0.138 0.000 0.951 3 F CB 1.274 40.333 39.000 0.098 0.000 1.323 3 F HN 0.544 nan 8.300 nan 0.000 0.451 4 T N 2.802 117.525 114.554 0.282 0.000 2.861 4 T HA 0.776 5.122 4.350 -0.008 0.000 0.287 4 T C -0.767 174.106 174.700 0.289 0.000 1.003 4 T CA -0.869 61.355 62.100 0.208 0.000 0.977 4 T CB 1.752 70.687 68.868 0.112 0.000 0.996 4 T HN 0.601 nan 8.240 nan 0.000 0.448 5 R N 1.647 122.347 120.500 0.332 0.000 2.752 5 R HA 0.469 4.805 4.340 -0.008 0.000 0.271 5 R C -0.886 175.619 176.300 0.341 0.000 1.026 5 R CA -0.969 55.321 56.100 0.317 0.000 0.901 5 R CB 1.112 31.612 30.300 0.332 0.000 1.243 5 R HN 0.536 nan 8.270 nan 0.000 0.463 6 N N 0.028 118.897 118.700 0.281 0.000 2.408 6 N HA 0.467 5.202 4.740 -0.008 0.000 0.260 6 N C -0.466 175.247 175.510 0.339 0.000 1.242 6 N CA -0.139 53.106 53.050 0.326 0.000 0.959 6 N CB 0.675 39.298 38.487 0.227 0.000 1.201 6 N HN 0.308 nan 8.380 nan 0.000 0.511 7 I N 0.904 121.671 120.570 0.327 0.000 2.439 7 I HA 0.278 4.443 4.170 -0.008 0.000 0.283 7 I C -0.963 175.327 176.117 0.287 0.000 1.023 7 I CA -0.827 60.612 61.300 0.232 0.000 1.100 7 I CB 1.389 39.385 38.000 -0.007 0.000 1.238 7 I HN 0.049 nan 8.210 nan 0.000 0.445 8 V N 5.449 125.534 119.914 0.287 0.000 2.481 8 V HA 0.805 4.920 4.120 -0.008 0.000 0.286 8 V C 0.627 176.896 176.094 0.291 0.000 1.042 8 V CA -0.095 62.356 62.300 0.253 0.000 0.928 8 V CB 1.238 33.145 31.823 0.139 0.000 0.986 8 V HN 0.960 nan 8.190 nan 0.000 0.462 9 G N 3.261 112.165 108.800 0.173 0.000 3.187 9 G HA2 0.385 4.340 3.960 -0.008 0.000 0.175 9 G HA3 0.385 4.340 3.960 -0.008 0.000 0.175 9 G C -0.367 174.396 174.900 -0.227 0.000 1.112 9 G CA -1.011 43.899 45.100 -0.317 0.000 0.821 9 G HN 0.613 nan 8.290 nan 0.000 0.636 10 R N 0.485 120.751 120.500 -0.389 0.000 2.494 10 R HA 0.097 4.432 4.340 -0.008 0.000 0.291 10 R C -0.237 176.051 176.300 -0.020 0.000 0.953 10 R CA 1.221 57.208 56.100 -0.188 0.000 1.098 10 R CB -0.189 30.006 30.300 -0.175 0.000 0.911 10 R HN 0.490 nan 8.270 nan 0.000 0.407 11 D N 2.711 123.123 120.400 0.021 0.000 3.039 11 D HA -0.197 4.438 4.640 -0.008 0.000 0.222 11 D C 0.746 177.229 176.300 0.303 0.000 1.179 11 D CA 1.988 56.041 54.000 0.089 0.000 0.880 11 D CB -1.144 39.673 40.800 0.028 0.000 1.115 11 D HN 0.974 nan 8.370 nan 0.000 0.416 12 G N -1.718 107.271 108.800 0.315 0.000 2.159 12 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.256 12 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.256 12 G C 0.411 175.369 174.900 0.096 0.000 0.977 12 G CA 0.433 45.636 45.100 0.172 0.000 0.652 12 G HN 0.520 nan 8.290 nan 0.000 0.531 13 L N -0.481 120.807 121.223 0.108 0.000 2.468 13 L HA 0.574 4.909 4.340 -0.008 0.000 0.254 13 L C 0.991 177.971 176.870 0.183 0.000 1.171 13 L CA -0.804 54.103 54.840 0.110 0.000 0.809 13 L CB 1.024 43.145 42.059 0.104 0.000 1.155 13 L HN 0.243 nan 8.230 nan 0.000 0.473 14 c N 0.393 119.126 118.600 0.222 0.000 2.470 14 c HA 0.460 5.025 4.570 -0.008 0.000 0.341 14 c C 0.164 174.443 174.090 0.315 0.000 1.190 14 c CA -0.744 55.751 56.329 0.277 0.000 1.904 14 c CB 1.812 44.477 42.510 0.257 0.000 2.354 14 c HN 0.409 nan 8.230 nan 0.000 0.509 15 V N 3.290 123.377 119.914 0.288 0.000 2.470 15 V HA 0.257 4.372 4.120 -0.008 0.000 0.276 15 V C 0.049 176.378 176.094 0.391 0.000 1.040 15 V CA 0.758 63.167 62.300 0.180 0.000 1.008 15 V CB 0.607 32.302 31.823 -0.213 0.000 0.990 15 V HN 0.844 nan 8.190 nan 0.000 0.477 16 D N 3.994 124.581 120.400 0.311 0.000 2.964 16 D HA 0.277 4.912 4.640 -0.008 0.000 0.234 16 D C -0.920 175.480 176.300 0.167 0.000 1.223 16 D CA -0.407 53.746 54.000 0.255 0.000 0.889 16 D CB 2.619 43.553 40.800 0.222 0.000 1.609 16 D HN 0.255 nan 8.370 nan 0.000 0.523 17 V N 4.404 124.380 119.914 0.104 0.000 2.439 17 V HA 0.197 4.312 4.120 -0.008 0.000 0.271 17 V C 1.190 177.236 176.094 -0.081 0.000 1.040 17 V CA -0.328 61.995 62.300 0.039 0.000 1.002 17 V CB 0.595 32.411 31.823 -0.012 0.000 1.000 17 V HN 0.457 nan 8.190 nan 0.000 0.477 18 R N 5.423 125.869 120.500 -0.090 0.000 2.538 18 R HA -0.010 4.325 4.340 -0.008 0.000 0.282 18 R C 0.959 177.036 176.300 -0.373 0.000 1.009 18 R CA 0.520 56.496 56.100 -0.207 0.000 1.063 18 R CB -0.065 30.151 30.300 -0.141 0.000 0.945 18 R HN 0.905 nan 8.270 nan 0.000 0.414 19 N N 2.376 120.763 118.700 -0.522 0.000 2.900 19 N HA -0.211 4.524 4.740 -0.008 0.000 0.240 19 N C 0.682 175.877 175.510 -0.526 0.000 0.953 19 N CA 1.435 54.057 53.050 -0.713 0.000 0.950 19 N CB -1.352 36.343 38.487 -1.320 0.000 1.102 19 N HN 0.973 nan 8.380 nan 0.000 0.593 20 G N -0.291 108.319 108.800 -0.317 0.000 2.168 20 G HA2 -0.379 3.576 3.960 -0.008 0.000 0.257 20 G HA3 -0.379 3.576 3.960 -0.008 0.000 0.257 20 G C 0.050 174.984 174.900 0.056 0.000 0.997 20 G CA 0.724 45.747 45.100 -0.129 0.000 0.708 20 G HN 0.645 nan 8.290 nan 0.000 0.520 21 Y N 0.499 120.737 120.300 -0.104 0.000 2.346 21 Y HA 0.294 4.841 4.550 -0.006 0.000 0.330 21 Y C 1.407 177.255 175.900 -0.087 0.000 1.178 21 Y CA -0.283 57.765 58.100 -0.087 0.000 1.331 21 Y CB 0.786 39.202 38.460 -0.073 0.000 1.253 21 Y HN 0.295 nan 8.280 nan 0.000 0.529 22 D N -0.755 119.682 120.400 0.061 0.000 2.440 22 D HA -0.009 4.626 4.640 -0.008 0.000 0.216 22 D C 0.242 176.511 176.300 -0.052 0.000 1.150 22 D CA -0.267 53.721 54.000 -0.019 0.000 0.832 22 D CB -0.480 40.285 40.800 -0.059 0.000 0.992 22 D HN 0.420 nan 8.370 nan 0.000 0.502 23 T N -1.149 113.383 114.554 -0.037 0.000 2.928 23 T HA 0.072 4.417 4.350 -0.008 0.000 0.305 23 T C 0.232 174.872 174.700 -0.100 0.000 1.035 23 T CA -0.646 61.406 62.100 -0.081 0.000 1.145 23 T CB 0.745 69.576 68.868 -0.062 0.000 0.963 23 T HN -0.125 nan 8.240 nan 0.000 0.545 24 D N 2.318 122.582 120.400 -0.226 0.000 2.583 24 D HA 0.313 4.948 4.640 -0.008 0.000 0.232 24 D C 1.552 177.810 176.300 -0.070 0.000 1.128 24 D CA 1.876 55.644 54.000 -0.387 0.000 0.859 24 D CB 0.187 40.435 40.800 -0.920 0.000 1.169 24 D HN 1.071 nan 8.370 nan 0.000 0.481 25 G N 1.892 110.785 108.800 0.155 0.000 2.175 25 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.244 25 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.244 25 G C 0.565 175.544 174.900 0.130 0.000 0.982 25 G CA 0.232 45.463 45.100 0.219 0.000 0.641 25 G HN 0.590 nan 8.290 nan 0.000 0.527 26 T N 4.309 118.921 114.554 0.096 0.000 2.888 26 T HA 0.468 4.813 4.350 -0.008 0.000 0.301 26 T C -1.556 173.190 174.700 0.076 0.000 1.001 26 T CA 0.002 62.149 62.100 0.080 0.000 1.147 26 T CB 1.825 70.739 68.868 0.077 0.000 0.931 26 T HN 0.295 nan 8.240 nan 0.000 0.541 27 P HA 0.299 nan 4.420 nan 0.000 0.276 27 P C -0.518 176.810 177.300 0.047 0.000 1.261 27 P CA -0.588 62.542 63.100 0.051 0.000 0.800 27 P CB 0.783 32.505 31.700 0.037 0.000 1.066 28 L N 0.676 121.922 121.223 0.037 0.000 2.343 28 L HA 0.459 4.794 4.340 -0.008 0.000 0.275 28 L C 0.897 177.790 176.870 0.037 0.000 1.056 28 L CA -0.415 54.447 54.840 0.037 0.000 0.804 28 L CB 1.045 43.074 42.059 -0.049 0.000 1.203 28 L HN 0.535 nan 8.230 nan 0.000 0.440 29 Q N 2.079 121.924 119.800 0.075 0.000 2.615 29 Q HA 0.626 4.961 4.340 -0.008 0.000 0.298 29 Q C -1.545 174.566 176.000 0.185 0.000 1.023 29 Q CA -1.044 54.827 55.803 0.113 0.000 0.768 29 Q CB 2.086 30.884 28.738 0.100 0.000 1.500 29 Q HN 0.447 nan 8.270 nan 0.000 0.441 30 L N 1.152 122.511 121.223 0.227 0.000 2.350 30 L HA 0.549 4.884 4.340 -0.008 0.000 0.275 30 L C -0.639 176.462 176.870 0.385 0.000 1.099 30 L CA -0.437 54.570 54.840 0.278 0.000 0.808 30 L CB 0.767 42.959 42.059 0.222 0.000 1.149 30 L HN 0.580 nan 8.230 nan 0.000 0.442 31 W N 4.287 125.646 121.300 0.097 0.000 3.296 31 W HA 0.306 4.963 4.660 -0.006 0.000 0.314 31 W C -2.820 173.745 176.519 0.076 0.000 1.238 31 W CA -1.723 55.665 57.345 0.071 0.000 1.193 31 W CB 2.320 31.814 29.460 0.057 0.000 1.383 31 W HN 0.189 nan 8.180 nan 0.000 0.545 32 P HA -0.045 nan 4.420 nan 0.000 0.265 32 P C -0.117 177.173 177.300 -0.017 0.000 1.187 32 P CA 0.526 63.468 63.100 -0.262 0.000 0.766 32 P CB 0.400 31.827 31.700 -0.454 0.000 0.820 33 c N 3.263 121.887 118.600 0.039 0.000 2.662 33 c HA 0.605 5.170 4.570 -0.008 0.000 0.420 33 c C 1.287 175.437 174.090 0.100 0.000 1.314 33 c CA 0.761 57.154 56.329 0.106 0.000 1.963 33 c CB -0.555 42.005 42.510 0.084 0.000 2.686 33 c HN 0.782 nan 8.230 nan 0.000 0.609 34 G N 0.896 109.774 108.800 0.131 0.000 2.619 34 G HA2 0.526 4.481 3.960 -0.008 0.000 0.305 34 G HA3 0.526 4.481 3.960 -0.008 0.000 0.305 34 G C 0.286 175.241 174.900 0.091 0.000 1.330 34 G CA 0.393 45.556 45.100 0.104 0.000 0.789 34 G HN 0.613 nan 8.290 nan 0.000 0.487 35 T N -1.481 113.113 114.554 0.066 0.000 3.107 35 T HA 0.127 4.473 4.350 -0.008 0.000 0.249 35 T C 0.997 175.711 174.700 0.023 0.000 1.096 35 T CA 0.384 62.511 62.100 0.045 0.000 1.012 35 T CB -0.127 68.762 68.868 0.034 0.000 0.977 35 T HN 0.698 nan 8.240 nan 0.000 0.527 36 Q N 1.272 121.090 119.800 0.030 0.000 2.386 36 Q HA 0.118 4.453 4.340 -0.008 0.000 0.282 36 Q C 0.527 176.495 176.000 -0.053 0.000 1.050 36 Q CA -0.409 55.392 55.803 -0.004 0.000 0.918 36 Q CB 0.790 29.531 28.738 0.006 0.000 1.266 36 Q HN 0.070 nan 8.270 nan 0.000 0.423 37 R N 2.210 122.661 120.500 -0.083 0.000 2.152 37 R HA -0.131 4.204 4.340 -0.008 0.000 0.232 37 R C 1.439 177.593 176.300 -0.245 0.000 1.117 37 R CA 1.432 57.446 56.100 -0.142 0.000 0.981 37 R CB -0.804 29.422 30.300 -0.124 0.000 0.870 37 R HN 0.847 nan 8.270 nan 0.000 0.451 38 N N 0.548 119.122 118.700 -0.209 0.000 2.521 38 N HA -0.105 4.630 4.740 -0.008 0.000 0.188 38 N C 0.814 176.159 175.510 -0.275 0.000 1.146 38 N CA 0.462 53.346 53.050 -0.276 0.000 0.893 38 N CB 0.085 38.468 38.487 -0.173 0.000 0.975 38 N HN 0.354 nan 8.380 nan 0.000 0.451 39 Q N -0.405 119.278 119.800 -0.195 0.000 2.217 39 Q HA 0.222 4.557 4.340 -0.008 0.000 0.217 39 Q C -0.350 175.554 176.000 -0.159 0.000 0.844 39 Q CA -0.294 55.485 55.803 -0.040 0.000 0.957 39 Q CB 0.853 29.665 28.738 0.123 0.000 1.127 39 Q HN 0.140 nan 8.270 nan 0.000 0.503 40 R N 0.085 120.350 120.500 -0.391 0.000 2.229 40 R HA 0.233 4.568 4.340 -0.008 0.000 0.332 40 R C -1.373 174.621 176.300 -0.510 0.000 0.989 40 R CA -0.056 55.892 56.100 -0.253 0.000 0.842 40 R CB 0.321 30.536 30.300 -0.141 0.000 1.119 40 R HN 0.047 nan 8.270 nan 0.000 0.456 41 W N 1.282 122.567 121.300 -0.024 0.000 2.532 41 W HA 0.310 4.966 4.660 -0.007 0.000 0.321 41 W C 0.011 176.433 176.519 -0.161 0.000 1.037 41 W CA -0.533 56.714 57.345 -0.163 0.000 1.220 41 W CB 1.934 31.263 29.460 -0.219 0.000 1.361 41 W HN 0.238 nan 8.180 nan 0.000 0.468 42 T N 4.216 118.715 114.554 -0.091 0.000 2.749 42 T HA 0.425 4.770 4.350 -0.008 0.000 0.287 42 T C -0.841 173.677 174.700 -0.304 0.000 0.970 42 T CA -0.407 61.623 62.100 -0.115 0.000 0.980 42 T CB 0.196 69.011 68.868 -0.087 0.000 0.924 42 T HN 0.020 nan 8.240 nan 0.000 0.456 43 F N 2.427 122.115 119.950 -0.437 0.000 2.415 43 F HA 0.467 4.990 4.527 -0.008 0.000 0.348 43 F C 0.715 176.335 175.800 -0.299 0.000 1.119 43 F CA -0.818 56.925 58.000 -0.429 0.000 1.069 43 F CB 1.255 39.789 39.000 -0.776 0.000 1.124 43 F HN 0.491 nan 8.300 nan 0.000 0.472 44 D N 0.149 120.558 120.400 0.015 0.000 2.419 44 D HA 0.250 4.885 4.640 -0.008 0.000 0.234 44 D C 0.744 177.110 176.300 0.110 0.000 1.014 44 D CA -0.442 53.598 54.000 0.066 0.000 0.919 44 D CB 1.682 42.505 40.800 0.039 0.000 1.366 44 D HN 0.375 nan 8.370 nan 0.000 0.490 45 S N 0.999 116.768 115.700 0.114 0.000 2.462 45 S HA -0.238 4.227 4.470 -0.008 0.000 0.243 45 S C 1.060 175.709 174.600 0.081 0.000 1.003 45 S CA 1.275 59.538 58.200 0.106 0.000 0.970 45 S CB -0.395 62.860 63.200 0.092 0.000 0.762 45 S HN 0.642 nan 8.310 nan 0.000 0.510 46 D N 0.549 120.990 120.400 0.068 0.000 2.328 46 D HA 0.063 4.698 4.640 -0.008 0.000 0.226 46 D C 0.011 176.347 176.300 0.060 0.000 1.066 46 D CA 0.235 54.267 54.000 0.054 0.000 0.861 46 D CB -0.689 40.135 40.800 0.041 0.000 0.912 46 D HN 0.256 nan 8.370 nan 0.000 0.521 47 D N -0.305 120.148 120.400 0.088 0.000 3.090 47 D HA -0.151 4.484 4.640 -0.008 0.000 0.215 47 D C -0.095 176.286 176.300 0.135 0.000 1.140 47 D CA 1.374 55.444 54.000 0.115 0.000 0.937 47 D CB -2.104 38.747 40.800 0.085 0.000 1.108 47 D HN 0.577 nan 8.370 nan 0.000 0.420 48 T N -1.457 113.155 114.554 0.097 0.000 2.918 48 T HA 0.687 5.032 4.350 -0.008 0.000 0.283 48 T C 0.599 175.285 174.700 -0.023 0.000 1.001 48 T CA -0.702 61.462 62.100 0.107 0.000 1.041 48 T CB 2.063 70.973 68.868 0.071 0.000 1.028 48 T HN 0.173 nan 8.240 nan 0.000 0.511 49 I N 1.525 122.042 120.570 -0.089 0.000 2.468 49 I HA 0.444 4.609 4.170 -0.008 0.000 0.285 49 I C 0.013 176.092 176.117 -0.065 0.000 1.039 49 I CA -0.930 60.136 61.300 -0.389 0.000 1.074 49 I CB 1.804 39.342 38.000 -0.769 0.000 1.228 49 I HN 0.544 nan 8.210 nan 0.000 0.436 50 R N 3.589 124.071 120.500 -0.032 0.000 2.670 50 R HA 0.734 5.069 4.340 -0.008 0.000 0.289 50 R C -0.863 175.339 176.300 -0.165 0.000 0.965 50 R CA -0.797 55.305 56.100 0.003 0.000 0.899 50 R CB 2.568 32.836 30.300 -0.052 0.000 1.173 50 R HN 0.557 nan 8.270 nan 0.000 0.456 51 S N 1.950 117.437 115.700 -0.355 0.000 2.541 51 S HA 0.335 4.801 4.470 -0.008 0.000 0.280 51 S C 0.177 174.555 174.600 -0.369 0.000 1.112 51 S CA -0.555 57.248 58.200 -0.661 0.000 0.925 51 S CB 0.857 63.160 63.200 -1.494 0.000 1.067 51 S HN 0.806 nan 8.310 nan 0.000 0.479 52 M N 3.005 122.424 119.600 -0.301 0.000 2.503 52 M HA -0.234 4.241 4.480 -0.008 0.000 0.199 52 M C 0.997 177.218 176.300 -0.132 0.000 0.466 52 M CA 1.109 56.296 55.300 -0.189 0.000 0.510 52 M CB -2.068 30.427 32.600 -0.175 0.000 1.858 52 M HN 1.336 nan 8.290 nan 0.000 0.799 53 G N -0.382 108.345 108.800 -0.123 0.000 2.184 53 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.264 53 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.264 53 G C 0.099 174.965 174.900 -0.057 0.000 0.975 53 G CA 1.021 46.074 45.100 -0.079 0.000 0.642 53 G HN 0.511 nan 8.290 nan 0.000 0.536 54 K N -1.118 119.245 120.400 -0.061 0.000 2.306 54 K HA 0.670 4.985 4.320 -0.008 0.000 0.236 54 K C -0.408 176.215 176.600 0.039 0.000 1.013 54 K CA -0.690 55.591 56.287 -0.011 0.000 0.857 54 K CB 1.850 34.337 32.500 -0.021 0.000 1.214 54 K HN 0.091 nan 8.250 nan 0.000 0.449 55 c N 1.746 120.410 118.600 0.107 0.000 2.341 55 c HA 0.326 4.891 4.570 -0.008 0.000 0.338 55 c C 0.526 174.744 174.090 0.214 0.000 1.257 55 c CA -0.736 55.687 56.329 0.156 0.000 1.883 55 c CB 0.255 42.864 42.510 0.165 0.000 2.334 55 c HN 0.801 nan 8.230 nan 0.000 0.524 56 M N 3.637 123.356 119.600 0.199 0.000 2.327 56 M HA 0.107 4.582 4.480 -0.008 0.000 0.353 56 M C -0.395 176.099 176.300 0.324 0.000 1.539 56 M CA 1.547 56.886 55.300 0.065 0.000 1.039 56 M CB 0.062 32.355 32.600 -0.512 0.000 1.967 56 M HN 0.799 nan 8.290 nan 0.000 0.459 57 T N 4.759 119.491 114.554 0.297 0.000 2.921 57 T HA 0.574 4.919 4.350 -0.008 0.000 0.297 57 T C -0.737 174.117 174.700 0.257 0.000 1.013 57 T CA -0.677 61.599 62.100 0.294 0.000 0.990 57 T CB 1.608 70.582 68.868 0.177 0.000 1.023 57 T HN 0.753 nan 8.240 nan 0.000 0.447 58 A N 3.039 125.980 122.820 0.201 0.000 2.444 58 A HA 0.377 4.692 4.320 -0.008 0.000 0.273 58 A C 0.628 178.209 177.584 -0.004 0.000 1.136 58 A CA -0.291 51.802 52.037 0.094 0.000 0.799 58 A CB -0.269 18.708 19.000 -0.038 0.000 1.081 58 A HN 0.667 nan 8.150 nan 0.000 0.509 59 N N 2.374 121.080 118.700 0.011 0.000 3.188 59 N HA 0.434 5.169 4.740 -0.008 0.000 0.279 59 N C 0.222 175.713 175.510 -0.033 0.000 1.213 59 N CA 1.165 54.197 53.050 -0.030 0.000 1.138 59 N CB -0.384 38.110 38.487 0.012 0.000 1.417 59 N HN 1.318 nan 8.380 nan 0.000 0.526 60 G N 0.800 109.565 108.800 -0.058 0.000 2.650 60 G HA2 -0.107 3.848 3.960 -0.008 0.000 0.686 60 G HA3 -0.107 3.848 3.960 -0.008 0.000 0.686 60 G C -0.525 174.343 174.900 -0.053 0.000 1.205 60 G CA -0.710 44.359 45.100 -0.052 0.000 0.781 60 G HN 0.332 nan 8.290 nan 0.000 0.648 61 L N 1.135 122.321 121.223 -0.061 0.000 3.168 61 L HA 0.354 4.689 4.340 -0.008 0.000 0.277 61 L C 0.462 177.300 176.870 -0.052 0.000 1.308 61 L CA -0.512 54.286 54.840 -0.070 0.000 0.976 61 L CB 0.169 42.169 42.059 -0.098 0.000 1.383 61 L HN 0.409 nan 8.230 nan 0.000 0.572 62 N N -0.279 118.400 118.700 -0.035 0.000 2.432 62 N HA 0.233 4.968 4.740 -0.008 0.000 0.292 62 N C -0.243 175.257 175.510 -0.016 0.000 1.193 62 N CA -0.749 52.285 53.050 -0.026 0.000 0.878 62 N CB 0.753 39.227 38.487 -0.021 0.000 1.252 62 N HN -0.026 nan 8.380 nan 0.000 0.520 63 N N 0.271 118.962 118.700 -0.015 0.000 2.417 63 N HA 0.210 4.945 4.740 -0.008 0.000 0.272 63 N C 0.756 176.266 175.510 -0.000 0.000 1.304 63 N CA 1.494 54.539 53.050 -0.008 0.000 0.906 63 N CB -0.208 38.273 38.487 -0.011 0.000 1.135 63 N HN 0.745 nan 8.380 nan 0.000 0.483 64 G N 1.494 110.299 108.800 0.008 0.000 2.179 64 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.220 64 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.220 64 G C 0.061 174.971 174.900 0.017 0.000 0.990 64 G CA 0.061 45.169 45.100 0.015 0.000 0.646 64 G HN 0.642 nan 8.290 nan 0.000 0.517 65 S N 1.474 117.182 115.700 0.014 0.000 2.549 65 S HA 0.290 4.755 4.470 -0.008 0.000 0.286 65 S C 0.724 175.342 174.600 0.030 0.000 1.314 65 S CA -0.305 57.904 58.200 0.015 0.000 1.062 65 S CB 0.445 63.648 63.200 0.005 0.000 0.865 65 S HN 0.455 nan 8.310 nan 0.000 0.498 66 N N 1.845 120.563 118.700 0.030 0.000 2.508 66 N HA 0.222 4.957 4.740 -0.008 0.000 0.264 66 N C -0.465 175.075 175.510 0.051 0.000 1.216 66 N CA 0.196 53.268 53.050 0.038 0.000 0.943 66 N CB 0.598 39.108 38.487 0.038 0.000 1.113 66 N HN 0.450 nan 8.380 nan 0.000 0.447 67 I N 1.483 122.078 120.570 0.041 0.000 2.377 67 I HA 0.318 4.483 4.170 -0.008 0.000 0.293 67 I C 0.397 176.536 176.117 0.037 0.000 0.987 67 I CA -0.797 60.530 61.300 0.045 0.000 1.185 67 I CB 1.590 39.565 38.000 -0.042 0.000 1.341 67 I HN 0.214 nan 8.210 nan 0.000 0.455 68 V N 3.739 123.702 119.914 0.082 0.000 3.167 68 V HA 0.617 4.732 4.120 -0.008 0.000 0.310 68 V C -0.853 175.337 176.094 0.160 0.000 1.207 68 V CA -0.939 61.432 62.300 0.117 0.000 1.059 68 V CB 2.131 34.046 31.823 0.154 0.000 1.079 68 V HN 0.539 nan 8.190 nan 0.000 0.446 69 I N 1.248 121.923 120.570 0.175 0.000 2.440 69 I HA 0.764 4.930 4.170 -0.008 0.000 0.294 69 I C -0.857 175.403 176.117 0.238 0.000 0.995 69 I CA -0.354 61.058 61.300 0.187 0.000 1.306 69 I CB 1.171 39.239 38.000 0.112 0.000 1.407 69 I HN 0.730 nan 8.210 nan 0.000 0.501 70 F N 6.144 126.127 119.950 0.055 0.000 2.665 70 F HA 0.298 4.822 4.527 -0.006 0.000 0.308 70 F C -0.220 175.597 175.800 0.028 0.000 1.112 70 F CA -0.985 57.037 58.000 0.037 0.000 0.972 70 F CB 1.021 40.046 39.000 0.041 0.000 1.295 70 F HN 0.467 nan 8.300 nan 0.000 0.440 71 N N 3.185 121.831 118.700 -0.090 0.000 2.223 71 N HA -0.108 4.627 4.740 -0.008 0.000 0.271 71 N C 0.850 176.476 175.510 0.192 0.000 1.315 71 N CA 0.510 53.570 53.050 0.017 0.000 0.835 71 N CB 0.788 39.219 38.487 -0.093 0.000 1.066 71 N HN 0.798 nan 8.380 nan 0.000 0.486 72 c N 2.276 120.943 118.600 0.112 0.000 2.435 72 c HA -0.056 4.509 4.570 -0.008 0.000 0.279 72 c C 2.628 176.774 174.090 0.092 0.000 1.321 72 c CA 0.522 56.916 56.329 0.107 0.000 1.752 72 c CB -0.969 41.580 42.510 0.065 0.000 1.959 72 c HN 0.761 nan 8.230 nan 0.000 0.500 73 S N 0.731 116.477 115.700 0.077 0.000 2.395 73 S HA -0.113 4.352 4.470 -0.008 0.000 0.225 73 S C 2.022 176.669 174.600 0.078 0.000 1.027 73 S CA 1.765 60.001 58.200 0.059 0.000 0.965 73 S CB -0.441 62.782 63.200 0.038 0.000 0.812 73 S HN 0.888 nan 8.310 nan 0.000 0.482 74 T N 0.364 114.996 114.554 0.131 0.000 3.054 74 T HA 0.438 4.783 4.350 -0.008 0.000 0.259 74 T C 0.830 175.629 174.700 0.166 0.000 1.092 74 T CA 0.396 62.594 62.100 0.164 0.000 1.121 74 T CB -0.264 68.734 68.868 0.215 0.000 0.912 74 T HN 0.294 nan 8.240 nan 0.000 0.489 75 A N 1.621 124.555 122.820 0.189 0.000 2.448 75 A HA 0.678 4.993 4.320 -0.008 0.000 0.239 75 A C 0.840 178.388 177.584 -0.061 0.000 1.080 75 A CA -0.197 51.812 52.037 -0.046 0.000 0.779 75 A CB -0.479 18.520 19.000 -0.002 0.000 1.026 75 A HN 0.847 nan 8.150 nan 0.000 0.499 76 A N 0.480 123.221 122.820 -0.131 0.000 2.477 76 A HA 0.491 4.807 4.320 -0.008 0.000 0.246 76 A C 1.393 178.926 177.584 -0.085 0.000 1.078 76 A CA 0.706 52.684 52.037 -0.098 0.000 0.770 76 A CB -0.534 18.395 19.000 -0.120 0.000 1.011 76 A HN 1.476 nan 8.150 nan 0.000 0.494 77 E N 2.266 122.426 120.200 -0.066 0.000 2.097 77 E HA -0.280 4.065 4.350 -0.008 0.000 0.196 77 E C 1.532 178.068 176.600 -0.108 0.000 1.000 77 E CA 2.121 58.481 56.400 -0.065 0.000 0.804 77 E CB -1.224 28.445 29.700 -0.051 0.000 0.740 77 E HN 0.923 nan 8.360 nan 0.000 0.454 78 N N -0.173 118.453 118.700 -0.123 0.000 2.272 78 N HA 0.009 4.744 4.740 -0.008 0.000 0.185 78 N C 1.991 177.354 175.510 -0.244 0.000 1.014 78 N CA 0.789 53.737 53.050 -0.169 0.000 0.870 78 N CB -0.072 38.328 38.487 -0.146 0.000 0.975 78 N HN 0.492 nan 8.380 nan 0.000 0.433 79 A N 0.900 123.596 122.820 -0.206 0.000 2.132 79 A HA 0.090 4.405 4.320 -0.008 0.000 0.213 79 A C 1.760 179.216 177.584 -0.212 0.000 1.154 79 A CA 0.215 52.118 52.037 -0.222 0.000 0.753 79 A CB -0.276 18.628 19.000 -0.160 0.000 0.826 79 A HN 0.443 nan 8.150 nan 0.000 0.469 80 I N -4.427 116.044 120.570 -0.165 0.000 4.025 80 I HA 0.347 4.512 4.170 -0.008 0.000 0.336 80 I C -0.214 175.844 176.117 -0.099 0.000 1.390 80 I CA -0.292 61.000 61.300 -0.014 0.000 1.099 80 I CB 0.280 38.323 38.000 0.071 0.000 1.049 80 I HN -0.141 nan 8.210 nan 0.000 0.394 81 K N 1.454 121.630 120.400 -0.374 0.000 2.185 81 K HA 0.491 4.806 4.320 -0.008 0.000 0.269 81 K C -1.774 174.449 176.600 -0.628 0.000 0.987 81 K CA -0.296 55.817 56.287 -0.291 0.000 0.865 81 K CB 1.260 33.645 32.500 -0.191 0.000 1.090 81 K HN 0.113 nan 8.250 nan 0.000 0.450 82 W N 0.878 122.154 121.300 -0.041 0.000 3.033 82 W HA 0.345 5.000 4.660 -0.008 0.000 0.336 82 W C -0.044 176.476 176.519 0.001 0.000 1.173 82 W CA -0.623 56.695 57.345 -0.045 0.000 1.185 82 W CB 1.609 31.018 29.460 -0.085 0.000 1.425 82 W HN 0.273 nan 8.180 nan 0.000 0.536 83 E N 0.651 121.000 120.200 0.248 0.000 2.336 83 E HA 0.578 4.923 4.350 -0.008 0.000 0.267 83 E C -1.432 175.280 176.600 0.187 0.000 0.906 83 E CA -0.965 55.546 56.400 0.185 0.000 0.781 83 E CB 2.645 32.407 29.700 0.103 0.000 1.261 83 E HN 0.205 nan 8.360 nan 0.000 0.436 84 V N 3.453 123.461 119.914 0.156 0.000 2.266 84 V HA 0.238 4.353 4.120 -0.008 0.000 0.266 84 V C -2.223 173.920 176.094 0.082 0.000 1.036 84 V CA -1.527 60.850 62.300 0.129 0.000 0.828 84 V CB 0.710 32.612 31.823 0.131 0.000 1.081 84 V HN 0.428 nan 8.190 nan 0.000 0.449 85 P HA 0.170 nan 4.420 nan 0.000 0.268 85 P C 1.454 178.733 177.300 -0.036 0.000 1.208 85 P CA -0.203 62.905 63.100 0.014 0.000 0.777 85 P CB 0.701 32.405 31.700 0.008 0.000 0.875 86 I N -0.306 120.208 120.570 -0.093 0.000 2.567 86 I HA -0.168 3.997 4.170 -0.008 0.000 0.257 86 I C 1.015 176.845 176.117 -0.478 0.000 1.184 86 I CA 1.564 62.781 61.300 -0.138 0.000 1.451 86 I CB -0.650 37.339 38.000 -0.019 0.000 1.089 86 I HN 0.187 nan 8.210 nan 0.000 0.441 87 D N 1.405 121.429 120.400 -0.627 0.000 2.363 87 D HA 0.086 4.721 4.640 -0.008 0.000 0.226 87 D C 1.638 177.836 176.300 -0.170 0.000 1.020 87 D CA 0.701 54.273 54.000 -0.713 0.000 0.892 87 D CB -0.062 40.438 40.800 -0.500 0.000 0.900 87 D HN 0.567 nan 8.370 nan 0.000 0.531 88 G N -0.679 108.093 108.800 -0.047 0.000 2.157 88 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.239 88 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.239 88 G C 0.353 175.360 174.900 0.179 0.000 0.982 88 G CA 0.167 45.325 45.100 0.097 0.000 0.650 88 G HN 0.429 nan 8.290 nan 0.000 0.527 89 S N -0.378 115.403 115.700 0.134 0.000 2.600 89 S HA 0.646 5.111 4.470 -0.008 0.000 0.265 89 S C 0.439 175.158 174.600 0.199 0.000 1.325 89 S CA 0.173 58.490 58.200 0.194 0.000 1.002 89 S CB 1.090 64.342 63.200 0.087 0.000 0.921 89 S HN 0.404 nan 8.310 nan 0.000 0.554 90 I N 1.891 122.562 120.570 0.168 0.000 2.439 90 I HA 0.443 4.608 4.170 -0.008 0.000 0.283 90 I C -0.744 175.472 176.117 0.164 0.000 1.023 90 I CA -0.173 61.163 61.300 0.059 0.000 1.100 90 I CB 1.150 38.989 38.000 -0.269 0.000 1.238 90 I HN 0.471 nan 8.210 nan 0.000 0.445 91 I N 6.651 127.359 120.570 0.231 0.000 2.530 91 I HA 0.349 4.514 4.170 -0.008 0.000 0.297 91 I C -0.367 175.851 176.117 0.168 0.000 1.011 91 I CA -0.517 60.890 61.300 0.180 0.000 1.107 91 I CB 1.754 39.791 38.000 0.062 0.000 1.285 91 I HN 0.579 nan 8.210 nan 0.000 0.436 92 N N 8.036 126.688 118.700 -0.081 0.000 2.437 92 N HA 0.272 5.007 4.740 -0.008 0.000 0.243 92 N C -2.173 173.160 175.510 -0.295 0.000 1.041 92 N CA -1.576 51.150 53.050 -0.539 0.000 0.940 92 N CB 1.764 39.807 38.487 -0.740 0.000 1.133 92 N HN 0.368 nan 8.380 nan 0.000 0.506 93 P HA -0.119 nan 4.420 nan 0.000 0.218 93 P C 1.481 178.692 177.300 -0.148 0.000 1.148 93 P CA 0.846 63.856 63.100 -0.149 0.000 0.822 93 P CB 0.314 31.942 31.700 -0.119 0.000 0.784 94 S N -0.360 115.222 115.700 -0.195 0.000 2.356 94 S HA -0.139 4.326 4.470 -0.008 0.000 0.223 94 S C 2.051 176.574 174.600 -0.130 0.000 1.032 94 S CA 2.089 60.196 58.200 -0.155 0.000 1.005 94 S CB -0.919 62.175 63.200 -0.177 0.000 0.867 94 S HN 0.267 nan 8.310 nan 0.000 0.449 95 S N -0.685 114.926 115.700 -0.148 0.000 2.486 95 S HA 0.349 4.814 4.470 -0.008 0.000 0.220 95 S C 1.742 176.288 174.600 -0.090 0.000 1.011 95 S CA 0.956 59.089 58.200 -0.112 0.000 0.921 95 S CB -0.454 62.676 63.200 -0.117 0.000 0.785 95 S HN 1.361 nan 8.310 nan 0.000 0.517 96 G N 1.155 109.897 108.800 -0.097 0.000 2.168 96 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.263 96 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.263 96 G C 0.004 174.866 174.900 -0.065 0.000 0.977 96 G CA 0.687 45.743 45.100 -0.073 0.000 0.659 96 G HN 0.563 nan 8.290 nan 0.000 0.533 97 L N 0.000 121.187 121.223 -0.061 0.000 2.421 97 L HA 0.719 5.054 4.340 -0.008 0.000 0.263 97 L C 0.974 177.850 176.870 0.010 0.000 1.122 97 L CA -0.893 53.927 54.840 -0.032 0.000 0.804 97 L CB 1.452 43.498 42.059 -0.022 0.000 1.150 97 L HN 0.270 nan 8.230 nan 0.000 0.457 98 V N -0.265 119.667 119.914 0.030 0.000 2.864 98 V HA 0.495 4.610 4.120 -0.008 0.000 0.314 98 V C -0.229 175.936 176.094 0.118 0.000 1.073 98 V CA -1.015 61.335 62.300 0.083 0.000 0.956 98 V CB 1.839 33.683 31.823 0.035 0.000 1.023 98 V HN 0.826 nan 8.190 nan 0.000 0.435 99 M N 3.257 122.923 119.600 0.110 0.000 2.246 99 M HA 0.405 4.880 4.480 -0.008 0.000 0.350 99 M C -0.349 176.134 176.300 0.305 0.000 1.406 99 M CA 0.901 56.217 55.300 0.027 0.000 1.089 99 M CB 0.301 32.650 32.600 -0.418 0.000 1.782 99 M HN 1.011 nan 8.290 nan 0.000 0.457 100 T N 4.409 119.124 114.554 0.269 0.000 2.886 100 T HA 0.665 5.010 4.350 -0.008 0.000 0.292 100 T C -0.979 173.901 174.700 0.300 0.000 1.012 100 T CA -0.733 61.543 62.100 0.294 0.000 0.982 100 T CB 1.697 70.648 68.868 0.138 0.000 1.018 100 T HN 0.695 nan 8.240 nan 0.000 0.451 101 A N 4.048 127.033 122.820 0.275 0.000 2.341 101 A HA 0.611 4.926 4.320 -0.008 0.000 0.326 101 A C -1.949 175.688 177.584 0.088 0.000 1.402 101 A CA -1.555 50.598 52.037 0.193 0.000 0.957 101 A CB 0.260 19.344 19.000 0.140 0.000 1.151 101 A HN 0.497 nan 8.150 nan 0.000 0.533 102 P HA 0.005 nan 4.420 nan 0.000 0.229 102 P C 0.253 177.574 177.300 0.035 0.000 1.160 102 P CA 0.975 64.104 63.100 0.049 0.000 0.777 102 P CB 0.277 32.006 31.700 0.048 0.000 0.814 103 R N -1.966 118.559 120.500 0.042 0.000 2.836 103 R HA 0.647 4.982 4.340 -0.008 0.000 0.269 103 R C 0.480 176.798 176.300 0.031 0.000 1.010 103 R CA -0.629 55.490 56.100 0.031 0.000 0.930 103 R CB 1.191 31.514 30.300 0.037 0.000 1.218 103 R HN -0.251 nan 8.270 nan 0.000 0.473 104 A N 0.862 123.692 122.820 0.017 0.000 2.123 104 A HA 0.234 4.549 4.320 -0.008 0.000 0.214 104 A C 0.866 178.467 177.584 0.029 0.000 1.152 104 A CA 0.674 52.719 52.037 0.013 0.000 0.728 104 A CB -0.049 18.947 19.000 -0.007 0.000 0.814 104 A HN 0.678 nan 8.150 nan 0.000 0.464 105 A N 0.297 123.138 122.820 0.036 0.000 2.445 105 A HA 0.471 4.786 4.320 -0.008 0.000 0.242 105 A C 0.782 178.406 177.584 0.067 0.000 1.075 105 A CA -0.093 51.968 52.037 0.039 0.000 0.777 105 A CB -0.144 18.883 19.000 0.044 0.000 1.013 105 A HN 0.370 nan 8.150 nan 0.000 0.493 106 S N 0.873 116.603 115.700 0.049 0.000 2.561 106 S HA 0.158 4.623 4.470 -0.008 0.000 0.294 106 S C 1.000 175.727 174.600 0.211 0.000 1.294 106 S CA 0.735 59.002 58.200 0.112 0.000 1.055 106 S CB 0.011 63.199 63.200 -0.020 0.000 0.819 106 S HN 0.787 nan 8.310 nan 0.000 0.503 107 R N -1.242 119.448 120.500 0.317 0.000 3.954 107 R HA -0.140 4.195 4.340 -0.008 0.000 0.422 107 R C -0.232 176.153 176.300 0.141 0.000 1.091 107 R CA 0.979 57.216 56.100 0.228 0.000 1.168 107 R CB -2.774 27.647 30.300 0.201 0.000 1.752 107 R HN 0.612 nan 8.270 nan 0.000 0.547 108 T N 2.583 117.219 114.554 0.137 0.000 2.888 108 T HA 0.221 4.566 4.350 -0.008 0.000 0.301 108 T C 0.851 175.617 174.700 0.110 0.000 1.001 108 T CA 0.054 62.219 62.100 0.108 0.000 1.147 108 T CB 0.778 69.709 68.868 0.106 0.000 0.931 108 T HN 0.071 nan 8.240 nan 0.000 0.541 109 I N 3.825 124.445 120.570 0.084 0.000 2.428 109 I HA 0.225 4.390 4.170 -0.008 0.000 0.289 109 I C 0.510 176.671 176.117 0.075 0.000 1.019 109 I CA -0.400 60.942 61.300 0.070 0.000 1.351 109 I CB 0.820 38.851 38.000 0.052 0.000 1.412 109 I HN 0.469 nan 8.210 nan 0.000 0.513 110 L N 6.866 128.124 121.223 0.058 0.000 2.326 110 L HA 0.466 4.801 4.340 -0.008 0.000 0.278 110 L C -0.174 176.715 176.870 0.031 0.000 1.092 110 L CA -0.364 54.507 54.840 0.052 0.000 0.810 110 L CB 0.890 42.929 42.059 -0.032 0.000 1.153 110 L HN 0.348 nan 8.230 nan 0.000 0.439 111 L N 3.537 124.792 121.223 0.053 0.000 2.333 111 L HA 0.529 4.864 4.340 -0.008 0.000 0.263 111 L C -0.552 176.353 176.870 0.058 0.000 1.014 111 L CA -0.838 54.032 54.840 0.049 0.000 0.820 111 L CB 2.484 44.573 42.059 0.050 0.000 1.352 111 L HN 0.436 nan 8.230 nan 0.000 0.421 112 L N 1.949 123.209 121.223 0.061 0.000 2.290 112 L HA 0.369 4.704 4.340 -0.008 0.000 0.284 112 L C -0.206 176.688 176.870 0.039 0.000 1.078 112 L CA 0.098 54.979 54.840 0.067 0.000 0.815 112 L CB 0.856 42.955 42.059 0.067 0.000 1.162 112 L HN 0.632 nan 8.230 nan 0.000 0.435 113 E N 1.654 121.874 120.200 0.034 0.000 2.433 113 E HA 0.252 4.597 4.350 -0.008 0.000 0.273 113 E C -1.442 175.151 176.600 -0.013 0.000 0.950 113 E CA -1.096 55.310 56.400 0.010 0.000 0.796 113 E CB 1.769 31.479 29.700 0.016 0.000 1.330 113 E HN 0.434 nan 8.360 nan 0.000 0.455 114 D N 1.653 122.036 120.400 -0.027 0.000 2.525 114 D HA -0.062 4.573 4.640 -0.008 0.000 0.235 114 D C -0.148 176.102 176.300 -0.083 0.000 1.137 114 D CA 0.521 54.490 54.000 -0.052 0.000 0.868 114 D CB 0.297 41.070 40.800 -0.045 0.000 1.180 114 D HN 0.240 nan 8.370 nan 0.000 0.465 115 N N 1.846 120.464 118.700 -0.137 0.000 2.420 115 N HA 0.057 4.792 4.740 -0.008 0.000 0.262 115 N C 0.455 175.801 175.510 -0.274 0.000 1.144 115 N CA -0.154 52.743 53.050 -0.254 0.000 0.952 115 N CB 0.192 38.449 38.487 -0.383 0.000 1.081 115 N HN 0.449 nan 8.380 nan 0.000 0.480 116 I N 0.551 120.988 120.570 -0.222 0.000 4.009 116 I HA 0.308 4.473 4.170 -0.008 0.000 0.331 116 I C -0.619 175.475 176.117 -0.038 0.000 1.462 116 I CA -0.555 60.674 61.300 -0.119 0.000 1.117 116 I CB -0.355 37.604 38.000 -0.069 0.000 1.091 116 I HN 0.346 nan 8.210 nan 0.000 0.410 117 Y N 0.890 121.142 120.300 -0.081 0.000 3.589 117 Y HA -0.252 4.294 4.550 -0.008 0.000 0.218 117 Y C 1.032 176.869 175.900 -0.105 0.000 1.234 117 Y CA 0.241 58.283 58.100 -0.097 0.000 1.576 117 Y CB -1.879 36.503 38.460 -0.131 0.000 1.487 117 Y HN 0.567 nan 8.280 nan 0.000 0.616 118 A N 0.395 123.208 122.820 -0.012 0.000 2.304 118 A HA 0.728 5.043 4.320 -0.008 0.000 0.271 118 A C 1.363 178.914 177.584 -0.055 0.000 1.091 118 A CA 0.037 52.058 52.037 -0.028 0.000 0.812 118 A CB 0.647 19.629 19.000 -0.030 0.000 1.056 118 A HN 0.838 nan 8.150 nan 0.000 0.489 119 A N 0.835 123.612 122.820 -0.071 0.000 2.019 119 A HA -0.051 4.264 4.320 -0.008 0.000 0.219 119 A C 2.189 179.673 177.584 -0.167 0.000 1.164 119 A CA 2.106 54.081 52.037 -0.104 0.000 0.644 119 A CB -0.989 17.964 19.000 -0.078 0.000 0.805 119 A HN 1.670 nan 8.150 nan 0.000 0.449 120 S N -0.906 114.717 115.700 -0.128 0.000 2.547 120 S HA -0.116 4.349 4.470 -0.008 0.000 0.235 120 S C 1.252 175.748 174.600 -0.173 0.000 0.980 120 S CA 1.178 59.288 58.200 -0.149 0.000 0.941 120 S CB -0.259 62.908 63.200 -0.054 0.000 0.763 120 S HN 0.716 nan 8.310 nan 0.000 0.532 121 Q N 0.540 120.255 119.800 -0.142 0.000 2.159 121 Q HA 0.326 4.661 4.340 -0.008 0.000 0.217 121 Q C 0.492 176.418 176.000 -0.124 0.000 0.818 121 Q CA -0.191 55.615 55.803 0.006 0.000 1.008 121 Q CB 1.114 29.875 28.738 0.039 0.000 1.148 121 Q HN 0.597 nan 8.270 nan 0.000 0.491 122 G N 0.263 108.807 108.800 -0.426 0.000 2.367 122 G HA2 0.446 4.401 3.960 -0.008 0.000 0.314 122 G HA3 0.446 4.401 3.960 -0.008 0.000 0.314 122 G C -1.446 172.997 174.900 -0.762 0.000 1.130 122 G CA -0.231 44.666 45.100 -0.339 0.000 0.864 122 G HN 0.088 nan 8.290 nan 0.000 0.486 123 W N -0.393 120.932 121.300 0.042 0.000 3.083 123 W HA 0.599 5.254 4.660 -0.008 0.000 0.333 123 W C -0.400 176.150 176.519 0.052 0.000 1.217 123 W CA -0.679 56.688 57.345 0.036 0.000 1.170 123 W CB 2.221 31.679 29.460 -0.004 0.000 1.437 123 W HN 0.491 nan 8.180 nan 0.000 0.557 124 T N 1.612 116.334 114.554 0.280 0.000 2.881 124 T HA 0.417 4.762 4.350 -0.008 0.000 0.291 124 T C -1.144 173.660 174.700 0.173 0.000 0.990 124 T CA -0.624 61.588 62.100 0.185 0.000 0.976 124 T CB 1.272 70.221 68.868 0.133 0.000 0.970 124 T HN 0.148 nan 8.240 nan 0.000 0.438 125 V N 3.851 123.834 119.914 0.115 0.000 2.368 125 V HA 0.702 4.817 4.120 -0.008 0.000 0.266 125 V C 0.504 176.645 176.094 0.077 0.000 1.045 125 V CA -0.040 62.305 62.300 0.075 0.000 0.899 125 V CB 0.829 32.571 31.823 -0.135 0.000 1.006 125 V HN 1.024 nan 8.190 nan 0.000 0.470 126 T N 3.329 117.956 114.554 0.122 0.000 2.830 126 T HA 0.286 4.631 4.350 -0.008 0.000 0.322 126 T C 0.259 175.030 174.700 0.118 0.000 1.501 126 T CA -0.544 61.616 62.100 0.099 0.000 1.036 126 T CB 1.749 70.660 68.868 0.072 0.000 1.379 126 T HN 0.452 nan 8.240 nan 0.000 0.493 127 N N 1.754 120.510 118.700 0.093 0.000 2.392 127 N HA 0.119 4.854 4.740 -0.008 0.000 0.177 127 N C 0.195 175.743 175.510 0.062 0.000 1.066 127 N CA 0.151 53.254 53.050 0.089 0.000 0.895 127 N CB -0.034 38.499 38.487 0.076 0.000 0.988 127 N HN 0.507 nan 8.380 nan 0.000 0.457 128 N N 1.127 119.854 118.700 0.045 0.000 2.415 128 N HA 0.013 4.748 4.740 -0.008 0.000 0.246 128 N C 0.729 176.251 175.510 0.020 0.000 1.078 128 N CA -0.077 52.987 53.050 0.023 0.000 0.942 128 N CB 0.816 39.306 38.487 0.005 0.000 1.140 128 N HN -0.073 nan 8.380 nan 0.000 0.501 129 V N 0.597 120.522 119.914 0.019 0.000 3.577 129 V HA 0.312 4.427 4.120 -0.008 0.000 0.294 129 V C 0.395 176.468 176.094 -0.036 0.000 1.317 129 V CA 0.191 62.500 62.300 0.016 0.000 1.169 129 V CB -0.857 30.991 31.823 0.041 0.000 1.011 129 V HN 0.342 nan 8.190 nan 0.000 0.426 130 K N 1.420 121.786 120.400 -0.056 0.000 2.156 130 K HA 0.547 4.862 4.320 -0.008 0.000 0.254 130 K C -2.783 173.723 176.600 -0.156 0.000 0.950 130 K CA -2.131 54.091 56.287 -0.109 0.000 0.849 130 K CB 1.534 33.990 32.500 -0.074 0.000 1.100 130 K HN 0.065 nan 8.250 nan 0.000 0.434 131 P HA -0.010 nan 4.420 nan 0.000 0.267 131 P C -0.443 176.782 177.300 -0.126 0.000 1.200 131 P CA -0.102 62.816 63.100 -0.303 0.000 0.772 131 P CB 0.341 31.730 31.700 -0.519 0.000 0.855 132 I N 2.779 123.307 120.570 -0.070 0.000 2.441 132 I HA 0.086 4.251 4.170 -0.008 0.000 0.287 132 I C 0.179 176.297 176.117 0.002 0.000 1.049 132 I CA -0.307 60.971 61.300 -0.036 0.000 1.381 132 I CB 0.339 38.312 38.000 -0.045 0.000 1.409 132 I HN 0.025 nan 8.210 nan 0.000 0.523 133 V N 6.137 126.055 119.914 0.006 0.000 2.370 133 V HA 0.835 4.950 4.120 -0.008 0.000 0.283 133 V C 0.245 176.362 176.094 0.038 0.000 1.023 133 V CA -0.504 61.817 62.300 0.035 0.000 0.857 133 V CB 1.201 33.034 31.823 0.016 0.000 0.985 133 V HN 0.931 nan 8.190 nan 0.000 0.443 134 A N 3.470 126.341 122.820 0.085 0.000 2.594 134 A HA 0.805 5.120 4.320 -0.008 0.000 0.295 134 A C -0.307 177.386 177.584 0.182 0.000 1.071 134 A CA -0.562 51.530 52.037 0.090 0.000 0.685 134 A CB 1.749 20.778 19.000 0.050 0.000 1.285 134 A HN 0.617 nan 8.150 nan 0.000 0.405 135 S N 0.039 115.833 115.700 0.156 0.000 2.593 135 S HA 0.529 4.994 4.470 -0.008 0.000 0.269 135 S C -0.150 174.607 174.600 0.262 0.000 1.334 135 S CA -0.006 58.334 58.200 0.233 0.000 1.015 135 S CB 0.300 63.587 63.200 0.145 0.000 0.912 135 S HN 0.460 nan 8.310 nan 0.000 0.541 136 I N 2.390 123.156 120.570 0.326 0.000 2.390 136 I HA 0.289 4.454 4.170 -0.008 0.000 0.283 136 I C -0.917 175.388 176.117 0.313 0.000 1.016 136 I CA -0.555 60.884 61.300 0.233 0.000 1.151 136 I CB 1.324 39.315 38.000 -0.015 0.000 1.293 136 I HN 0.230 nan 8.210 nan 0.000 0.458 137 V N 5.761 125.845 119.914 0.283 0.000 2.427 137 V HA 0.745 4.860 4.120 -0.008 0.000 0.286 137 V C 0.645 176.877 176.094 0.229 0.000 1.034 137 V CA -0.130 62.307 62.300 0.228 0.000 0.893 137 V CB 1.251 33.150 31.823 0.127 0.000 0.982 137 V HN 0.914 nan 8.190 nan 0.000 0.452 138 G N 2.095 110.947 108.800 0.086 0.000 3.291 138 G HA2 0.328 4.283 3.960 -0.008 0.000 0.173 138 G HA3 0.328 4.283 3.960 -0.008 0.000 0.173 138 G C -0.760 173.987 174.900 -0.255 0.000 1.099 138 G CA -0.758 44.150 45.100 -0.320 0.000 0.794 138 G HN 0.526 nan 8.290 nan 0.000 0.651 139 Y N 1.774 121.767 120.300 -0.511 0.000 2.810 139 Y HA 0.107 4.653 4.550 -0.008 0.000 0.332 139 Y C 1.306 177.110 175.900 -0.160 0.000 1.243 139 Y CA 1.430 59.342 58.100 -0.314 0.000 1.537 139 Y CB 0.319 38.597 38.460 -0.304 0.000 1.265 139 Y HN 0.633 nan 8.280 nan 0.000 0.572 140 K N 3.461 123.451 120.400 -0.684 0.000 3.274 140 K HA -0.302 4.013 4.320 -0.008 0.000 0.300 140 K C -0.128 176.331 176.600 -0.235 0.000 1.230 140 K CA 0.957 56.935 56.287 -0.515 0.000 0.884 140 K CB -0.884 31.255 32.500 -0.602 0.000 1.242 140 K HN 0.873 nan 8.250 nan 0.000 0.467 141 E N -2.349 117.754 120.200 -0.162 0.000 2.791 141 E HA -0.233 4.112 4.350 -0.008 0.000 0.271 141 E C 0.017 176.599 176.600 -0.030 0.000 1.044 141 E CA 1.821 58.177 56.400 -0.073 0.000 0.814 141 E CB -1.821 27.843 29.700 -0.060 0.000 1.400 141 E HN 0.570 nan 8.360 nan 0.000 0.423 142 M N -0.625 118.960 119.600 -0.025 0.000 2.371 142 M HA 0.330 4.805 4.480 -0.008 0.000 0.301 142 M C 0.540 176.911 176.300 0.118 0.000 1.173 142 M CA -0.368 54.959 55.300 0.045 0.000 1.020 142 M CB 1.281 33.913 32.600 0.054 0.000 1.490 142 M HN 0.014 nan 8.290 nan 0.000 0.485 143 c N 1.828 120.522 118.600 0.156 0.000 2.355 143 c HA 0.527 5.092 4.570 -0.008 0.000 0.332 143 c C -0.125 174.134 174.090 0.282 0.000 1.255 143 c CA -0.889 55.572 56.329 0.219 0.000 1.792 143 c CB 0.912 43.525 42.510 0.172 0.000 2.300 143 c HN 0.674 nan 8.230 nan 0.000 0.515 144 L N 3.878 125.318 121.223 0.363 0.000 2.453 144 L HA 0.289 4.624 4.340 -0.008 0.000 0.272 144 L C 0.065 177.208 176.870 0.455 0.000 1.182 144 L CA 1.155 56.201 54.840 0.343 0.000 0.858 144 L CB 0.246 42.369 42.059 0.106 0.000 1.120 144 L HN 0.784 nan 8.230 nan 0.000 0.474 145 Q N 2.610 122.583 119.800 0.288 0.000 2.331 145 Q HA 0.541 4.876 4.340 -0.008 0.000 0.272 145 Q C -1.083 174.896 176.000 -0.036 0.000 1.062 145 Q CA -0.730 55.136 55.803 0.105 0.000 0.806 145 Q CB 1.806 30.513 28.738 -0.052 0.000 1.312 145 Q HN 0.823 nan 8.270 nan 0.000 0.431 146 S N 2.394 117.993 115.700 -0.169 0.000 2.610 146 S HA 0.457 4.922 4.470 -0.008 0.000 0.273 146 S C -0.087 174.295 174.600 -0.363 0.000 1.274 146 S CA -0.569 57.498 58.200 -0.221 0.000 1.023 146 S CB 0.856 63.916 63.200 -0.234 0.000 0.962 146 S HN 0.748 nan 8.310 nan 0.000 0.523 147 N N 0.701 119.169 118.700 -0.387 0.000 2.466 147 N HA 0.317 5.053 4.740 -0.008 0.000 0.272 147 N C 0.322 175.729 175.510 -0.173 0.000 1.455 147 N CA 0.279 53.115 53.050 -0.356 0.000 0.875 147 N CB 0.926 38.983 38.487 -0.717 0.000 1.372 147 N HN 1.135 nan 8.380 nan 0.000 0.492 148 G N 1.274 109.993 108.800 -0.135 0.000 2.662 148 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.686 148 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.686 148 G C -0.687 174.185 174.900 -0.046 0.000 1.271 148 G CA -0.855 44.201 45.100 -0.074 0.000 0.816 148 G HN 0.286 nan 8.290 nan 0.000 0.608 149 E N 0.459 120.642 120.200 -0.028 0.000 2.452 149 E HA 0.216 4.561 4.350 -0.008 0.000 0.261 149 E C 1.316 177.917 176.600 0.001 0.000 0.987 149 E CA 0.824 57.217 56.400 -0.012 0.000 0.926 149 E CB -0.067 29.626 29.700 -0.011 0.000 0.934 149 E HN 0.749 nan 8.360 nan 0.000 0.452 150 N N 1.330 120.035 118.700 0.009 0.000 2.936 150 N HA -0.214 4.521 4.740 -0.008 0.000 0.236 150 N C -0.816 174.716 175.510 0.038 0.000 0.930 150 N CA 1.108 54.171 53.050 0.021 0.000 0.966 150 N CB -0.712 37.787 38.487 0.020 0.000 1.090 150 N HN 0.484 nan 8.380 nan 0.000 0.592 151 N N 0.231 118.951 118.700 0.033 0.000 2.458 151 N HA 0.468 5.203 4.740 -0.008 0.000 0.271 151 N C 0.733 176.283 175.510 0.066 0.000 1.210 151 N CA 0.297 53.389 53.050 0.070 0.000 0.978 151 N CB 0.443 38.965 38.487 0.058 0.000 1.206 151 N HN 0.208 nan 8.380 nan 0.000 0.536 152 G N -0.578 108.334 108.800 0.187 0.000 2.527 152 G HA2 0.384 4.340 3.960 -0.008 0.000 0.248 152 G HA3 0.384 4.340 3.960 -0.008 0.000 0.248 152 G C 0.339 175.215 174.900 -0.040 0.000 1.231 152 G CA -0.463 44.761 45.100 0.206 0.000 0.838 152 G HN 0.368 nan 8.290 nan 0.000 0.570 153 V N -0.670 119.241 119.914 -0.006 0.000 3.036 153 V HA 0.930 5.045 4.120 -0.008 0.000 0.308 153 V C -0.312 175.845 176.094 0.106 0.000 1.070 153 V CA -0.897 61.325 62.300 -0.130 0.000 1.056 153 V CB 0.708 32.497 31.823 -0.056 0.000 1.084 153 V HN 1.090 nan 8.190 nan 0.000 0.471 154 W N 1.344 122.710 121.300 0.109 0.000 2.937 154 W HA 0.781 5.436 4.660 -0.008 0.000 0.360 154 W C -1.389 175.217 176.519 0.145 0.000 1.215 154 W CA -1.319 56.091 57.345 0.109 0.000 1.183 154 W CB 0.912 30.420 29.460 0.079 0.000 1.458 154 W HN 0.512 nan 8.180 nan 0.000 0.574 155 M N 2.612 122.498 119.600 0.477 0.000 2.216 155 M HA 0.441 4.916 4.480 -0.008 0.000 0.356 155 M C -0.343 176.152 176.300 0.324 0.000 1.205 155 M CA -0.385 55.119 55.300 0.339 0.000 1.122 155 M CB 0.652 33.415 32.600 0.272 0.000 1.571 155 M HN 0.487 nan 8.290 nan 0.000 0.464 156 E N 0.977 121.318 120.200 0.235 0.000 2.383 156 E HA 0.303 4.648 4.350 -0.008 0.000 0.275 156 E C -1.357 175.314 176.600 0.118 0.000 0.918 156 E CA -0.737 55.772 56.400 0.182 0.000 0.764 156 E CB 1.710 31.519 29.700 0.182 0.000 1.252 156 E HN 0.481 nan 8.360 nan 0.000 0.449 157 D N 0.882 121.331 120.400 0.082 0.000 2.533 157 D HA -0.027 4.608 4.640 -0.008 0.000 0.236 157 D C 0.045 176.377 176.300 0.054 0.000 1.137 157 D CA 0.454 54.485 54.000 0.052 0.000 0.867 157 D CB 0.340 41.160 40.800 0.033 0.000 1.170 157 D HN 0.283 nan 8.370 nan 0.000 0.474 158 c N 2.344 120.974 118.600 0.049 0.000 2.642 158 c HA 0.448 5.013 4.570 -0.008 0.000 0.420 158 c C 1.045 175.153 174.090 0.031 0.000 1.349 158 c CA -0.097 56.262 56.329 0.049 0.000 1.821 158 c CB -0.856 41.683 42.510 0.048 0.000 2.637 158 c HN 0.696 nan 8.230 nan 0.000 0.605 159 E N 0.784 120.999 120.200 0.024 0.000 2.274 159 E HA 0.581 4.927 4.350 -0.008 0.000 0.269 159 E C 0.265 176.866 176.600 0.002 0.000 0.891 159 E CA 0.087 56.493 56.400 0.011 0.000 0.784 159 E CB 1.054 30.758 29.700 0.007 0.000 1.225 159 E HN 1.005 nan 8.360 nan 0.000 0.412 160 A N 1.268 124.088 122.820 0.001 0.000 1.986 160 A HA -0.127 4.189 4.320 -0.008 0.000 0.220 160 A C 2.266 179.840 177.584 -0.016 0.000 1.171 160 A CA 2.856 54.890 52.037 -0.005 0.000 0.640 160 A CB -0.716 18.282 19.000 -0.003 0.000 0.811 160 A HN 1.350 nan 8.150 nan 0.000 0.451 161 T N -3.043 111.501 114.554 -0.017 0.000 3.148 161 T HA 0.164 4.509 4.350 -0.008 0.000 0.253 161 T C 0.837 175.515 174.700 -0.037 0.000 1.134 161 T CA 0.719 62.804 62.100 -0.025 0.000 1.051 161 T CB -0.388 68.469 68.868 -0.019 0.000 0.959 161 T HN 0.308 nan 8.240 nan 0.000 0.525 162 S N 1.238 116.913 115.700 -0.041 0.000 2.405 162 S HA 0.355 4.820 4.470 -0.008 0.000 0.291 162 S C 1.149 175.688 174.600 -0.101 0.000 1.137 162 S CA -0.808 57.356 58.200 -0.060 0.000 1.061 162 S CB -0.261 62.911 63.200 -0.048 0.000 1.001 162 S HN 0.465 nan 8.310 nan 0.000 0.507 163 L N 4.368 125.524 121.223 -0.112 0.000 2.201 163 L HA -0.088 4.247 4.340 -0.008 0.000 0.212 163 L C 2.409 179.130 176.870 -0.248 0.000 1.105 163 L CA 1.098 55.846 54.840 -0.153 0.000 0.775 163 L CB -0.356 41.629 42.059 -0.123 0.000 0.913 163 L HN 0.706 nan 8.230 nan 0.000 0.440 164 Q N -0.272 119.382 119.800 -0.245 0.000 2.482 164 Q HA -0.118 4.217 4.340 -0.008 0.000 0.209 164 Q C 1.427 177.142 176.000 -0.476 0.000 0.961 164 Q CA 0.474 56.062 55.803 -0.359 0.000 0.945 164 Q CB 0.185 28.765 28.738 -0.264 0.000 1.012 164 Q HN 0.583 nan 8.270 nan 0.000 0.515 165 Q N -0.097 119.496 119.800 -0.345 0.000 2.319 165 Q HA 0.062 4.397 4.340 -0.008 0.000 0.202 165 Q C -0.327 175.413 176.000 -0.434 0.000 0.896 165 Q CA 0.094 55.731 55.803 -0.276 0.000 0.942 165 Q CB 0.646 29.353 28.738 -0.052 0.000 1.083 165 Q HN 0.331 nan 8.270 nan 0.000 0.510 166 Q N 0.000 119.453 119.800 -0.578 0.000 2.290 166 Q HA 0.267 4.602 4.340 -0.008 0.000 0.259 166 Q C -1.356 174.294 176.000 -0.583 0.000 0.941 166 Q CA -0.201 55.361 55.803 -0.401 0.000 0.912 166 Q CB 1.001 29.611 28.738 -0.213 0.000 1.244 166 Q HN 0.133 nan 8.270 nan 0.000 0.441 167 W N 0.939 122.236 121.300 -0.006 0.000 2.656 167 W HA 0.595 5.250 4.660 -0.008 0.000 0.327 167 W C -0.467 176.074 176.519 0.036 0.000 1.041 167 W CA -0.855 56.494 57.345 0.006 0.000 1.229 167 W CB 1.547 31.006 29.460 -0.002 0.000 1.397 167 W HN 0.582 nan 8.180 nan 0.000 0.479 168 A N 4.442 127.457 122.820 0.324 0.000 2.252 168 A HA 0.634 4.949 4.320 -0.008 0.000 0.309 168 A C -0.758 177.040 177.584 0.355 0.000 1.285 168 A CA -0.600 51.611 52.037 0.290 0.000 0.900 168 A CB 0.062 19.291 19.000 0.382 0.000 1.157 168 A HN 0.730 nan 8.150 nan 0.000 0.536 169 L N 3.759 125.112 121.223 0.217 0.000 2.282 169 L HA 0.262 4.597 4.340 -0.008 0.000 0.287 169 L C -0.674 176.305 176.870 0.183 0.000 1.075 169 L CA -0.404 54.559 54.840 0.204 0.000 0.839 169 L CB -0.282 41.819 42.059 0.071 0.000 1.219 169 L HN 0.638 nan 8.230 nan 0.000 0.434 170 Y N 1.003 121.355 120.300 0.087 0.000 2.300 170 Y HA 0.188 4.733 4.550 -0.008 0.000 0.328 170 Y C 1.537 177.469 175.900 0.053 0.000 1.270 170 Y CA 0.402 58.537 58.100 0.059 0.000 1.352 170 Y CB 1.490 39.977 38.460 0.045 0.000 1.286 170 Y HN 0.583 nan 8.280 nan 0.000 0.536 171 G N 0.465 109.330 108.800 0.108 0.000 2.448 171 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.219 171 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.219 171 G C 0.808 175.741 174.900 0.054 0.000 1.127 171 G CA 0.942 46.094 45.100 0.086 0.000 0.766 171 G HN 0.759 nan 8.290 nan 0.000 0.552 172 D N -0.395 120.020 120.400 0.026 0.000 2.338 172 D HA 0.004 4.639 4.640 -0.008 0.000 0.239 172 D C 1.114 177.399 176.300 -0.025 0.000 1.095 172 D CA -0.287 53.635 54.000 -0.130 0.000 0.888 172 D CB -0.048 40.643 40.800 -0.181 0.000 0.899 172 D HN 0.125 nan 8.370 nan 0.000 0.525 173 R N -0.991 119.570 120.500 0.101 0.000 3.936 173 R HA -0.125 4.210 4.340 -0.008 0.000 0.366 173 R C 0.005 176.432 176.300 0.212 0.000 1.158 173 R CA 1.126 57.329 56.100 0.173 0.000 0.969 173 R CB -3.515 26.870 30.300 0.141 0.000 1.504 173 R HN 0.585 nan 8.270 nan 0.000 0.538 174 T N -1.557 113.112 114.554 0.192 0.000 2.913 174 T HA 0.752 5.097 4.350 -0.008 0.000 0.287 174 T C 0.790 175.640 174.700 0.249 0.000 1.008 174 T CA -0.785 61.442 62.100 0.211 0.000 1.067 174 T CB 1.920 70.832 68.868 0.075 0.000 0.996 174 T HN 0.199 nan 8.240 nan 0.000 0.513 175 I N 2.311 123.006 120.570 0.209 0.000 2.382 175 I HA 0.402 4.567 4.170 -0.008 0.000 0.285 175 I C 0.522 176.741 176.117 0.171 0.000 1.007 175 I CA -0.835 60.541 61.300 0.126 0.000 1.142 175 I CB 1.134 39.016 38.000 -0.197 0.000 1.289 175 I HN 0.498 nan 8.210 nan 0.000 0.453 176 R N 4.424 125.088 120.500 0.272 0.000 2.787 176 R HA 0.602 4.937 4.340 -0.008 0.000 0.271 176 R C -0.813 175.674 176.300 0.311 0.000 0.993 176 R CA -1.094 55.133 56.100 0.212 0.000 0.993 176 R CB 2.416 32.704 30.300 -0.020 0.000 1.155 176 R HN 0.246 nan 8.270 nan 0.000 0.486 177 V N 2.871 122.869 119.914 0.140 0.000 2.450 177 V HA -0.093 4.022 4.120 -0.008 0.000 0.281 177 V C 1.538 177.590 176.094 -0.070 0.000 1.019 177 V CA 0.316 62.565 62.300 -0.085 0.000 1.062 177 V CB 0.499 32.251 31.823 -0.117 0.000 0.979 177 V HN 0.764 nan 8.190 nan 0.000 0.477 178 N N 4.145 122.766 118.700 -0.132 0.000 2.166 178 N HA -0.161 4.574 4.740 -0.008 0.000 0.186 178 N C 1.934 177.420 175.510 -0.040 0.000 1.019 178 N CA 1.822 54.850 53.050 -0.037 0.000 0.856 178 N CB 0.052 38.501 38.487 -0.064 0.000 0.993 178 N HN 0.761 nan 8.380 nan 0.000 0.426 179 S N -2.844 112.800 115.700 -0.094 0.000 2.562 179 S HA 0.095 4.560 4.470 -0.008 0.000 0.221 179 S C 0.187 174.754 174.600 -0.054 0.000 0.975 179 S CA 0.208 58.365 58.200 -0.071 0.000 0.918 179 S CB 0.075 63.219 63.200 -0.093 0.000 0.772 179 S HN 0.122 nan 8.310 nan 0.000 0.531 180 T N 1.960 116.480 114.554 -0.055 0.000 3.296 180 T HA 0.391 4.736 4.350 -0.008 0.000 0.333 180 T C 0.195 174.872 174.700 -0.038 0.000 1.280 180 T CA -0.573 61.500 62.100 -0.045 0.000 1.558 180 T CB 0.832 69.666 68.868 -0.056 0.000 0.929 180 T HN 0.204 nan 8.240 nan 0.000 0.596 181 R N 0.727 121.213 120.500 -0.022 0.000 2.323 181 R HA 0.124 4.459 4.340 -0.008 0.000 0.198 181 R C 2.151 178.375 176.300 -0.127 0.000 0.988 181 R CA 0.222 56.295 56.100 -0.045 0.000 1.041 181 R CB 0.095 30.433 30.300 0.063 0.000 0.926 181 R HN 0.537 nan 8.270 nan 0.000 0.476 182 G N 0.123 108.875 108.800 -0.081 0.000 2.920 182 G HA2 0.061 4.016 3.960 -0.008 0.000 0.208 182 G HA3 0.061 4.016 3.960 -0.008 0.000 0.208 182 G C 0.321 175.177 174.900 -0.074 0.000 1.159 182 G CA -0.033 45.017 45.100 -0.084 0.000 0.784 182 G HN 0.063 nan 8.290 nan 0.000 0.535 183 L N 0.301 121.487 121.223 -0.061 0.000 2.329 183 L HA 0.525 4.860 4.340 -0.008 0.000 0.279 183 L C -0.685 176.185 176.870 0.000 0.000 1.014 183 L CA -0.886 53.939 54.840 -0.025 0.000 0.814 183 L CB 2.197 44.247 42.059 -0.014 0.000 1.257 183 L HN -0.121 nan 8.230 nan 0.000 0.424 184 c N 1.972 120.587 118.600 0.026 0.000 2.563 184 c HA 0.467 5.033 4.570 -0.008 0.000 0.314 184 c C 0.287 174.433 174.090 0.093 0.000 1.199 184 c CA -0.732 55.633 56.329 0.060 0.000 1.564 184 c CB 2.196 44.732 42.510 0.044 0.000 2.173 184 c HN 0.486 nan 8.230 nan 0.000 0.485 185 V N 3.712 123.678 119.914 0.086 0.000 2.529 185 V HA 0.317 4.432 4.120 -0.008 0.000 0.292 185 V C 0.415 176.648 176.094 0.231 0.000 1.028 185 V CA 0.932 63.236 62.300 0.007 0.000 1.074 185 V CB 0.785 32.384 31.823 -0.374 0.000 0.958 185 V HN 1.036 nan 8.190 nan 0.000 0.481 186 T N 3.220 117.889 114.554 0.191 0.000 2.921 186 T HA 0.265 4.610 4.350 -0.008 0.000 0.297 186 T C -0.155 174.658 174.700 0.188 0.000 1.013 186 T CA -0.404 61.823 62.100 0.210 0.000 0.990 186 T CB 1.594 70.514 68.868 0.085 0.000 1.023 186 T HN 0.741 nan 8.240 nan 0.000 0.447 187 T N 2.091 116.758 114.554 0.188 0.000 2.869 187 T HA 0.199 4.544 4.350 -0.008 0.000 0.295 187 T C 0.628 175.279 174.700 -0.082 0.000 0.987 187 T CA -0.419 61.729 62.100 0.079 0.000 1.109 187 T CB 0.033 68.951 68.868 0.083 0.000 0.932 187 T HN 0.625 nan 8.240 nan 0.000 0.518 188 N N 3.366 122.030 118.700 -0.059 0.000 3.303 188 N HA 0.399 5.134 4.740 -0.008 0.000 0.304 188 N C 0.205 175.625 175.510 -0.151 0.000 1.302 188 N CA 0.005 53.002 53.050 -0.089 0.000 1.213 188 N CB -0.546 37.925 38.487 -0.027 0.000 1.481 188 N HN 1.000 nan 8.380 nan 0.000 0.546 189 G N 0.881 109.485 108.800 -0.326 0.000 2.355 189 G HA2 -0.158 3.797 3.960 -0.008 0.000 0.619 189 G HA3 -0.158 3.797 3.960 -0.008 0.000 0.619 189 G C -1.005 173.581 174.900 -0.522 0.000 1.337 189 G CA -0.783 44.069 45.100 -0.414 0.000 0.993 189 G HN 0.311 nan 8.290 nan 0.000 0.599 190 Y N 0.657 120.948 120.300 -0.015 0.000 2.584 190 Y HA 0.368 4.913 4.550 -0.008 0.000 0.254 190 Y C 1.191 177.075 175.900 -0.027 0.000 1.177 190 Y CA -0.835 57.244 58.100 -0.034 0.000 1.216 190 Y CB 0.460 38.890 38.460 -0.050 0.000 1.172 190 Y HN 0.375 nan 8.280 nan 0.000 0.529 191 N N -0.027 118.714 118.700 0.070 0.000 2.466 191 N HA 0.106 4.841 4.740 -0.008 0.000 0.294 191 N C -0.177 175.358 175.510 0.041 0.000 1.129 191 N CA -0.357 52.721 53.050 0.047 0.000 0.931 191 N CB 1.551 40.059 38.487 0.036 0.000 1.193 191 N HN -0.056 nan 8.380 nan 0.000 0.500 192 S N 0.554 116.263 115.700 0.016 0.000 2.558 192 S HA -0.039 4.426 4.470 -0.008 0.000 0.293 192 S C 0.586 175.263 174.600 0.128 0.000 1.292 192 S CA 0.561 58.781 58.200 0.034 0.000 1.063 192 S CB -0.126 63.012 63.200 -0.104 0.000 0.831 192 S HN 0.607 nan 8.310 nan 0.000 0.499 193 K N 0.805 121.341 120.400 0.227 0.000 3.553 193 K HA -0.147 4.168 4.320 -0.008 0.000 0.303 193 K C -0.712 175.952 176.600 0.108 0.000 1.327 193 K CA 1.107 57.505 56.287 0.185 0.000 0.983 193 K CB -1.391 31.203 32.500 0.158 0.000 1.275 193 K HN 0.661 nan 8.250 nan 0.000 0.453 194 D N 0.966 121.418 120.400 0.086 0.000 2.423 194 D HA 0.114 4.749 4.640 -0.008 0.000 0.238 194 D C 0.166 176.504 176.300 0.063 0.000 1.142 194 D CA -0.007 54.023 54.000 0.049 0.000 0.884 194 D CB 0.607 41.412 40.800 0.008 0.000 1.199 194 D HN 0.034 nan 8.370 nan 0.000 0.438 195 L N 2.218 123.471 121.223 0.050 0.000 2.375 195 L HA 0.333 4.668 4.340 -0.008 0.000 0.271 195 L C -0.358 176.550 176.870 0.063 0.000 1.107 195 L CA -0.211 54.667 54.840 0.063 0.000 0.806 195 L CB 0.742 42.839 42.059 0.063 0.000 1.146 195 L HN 0.290 nan 8.230 nan 0.000 0.447 196 I N 6.013 126.623 120.570 0.066 0.000 2.331 196 I HA 0.359 4.524 4.170 -0.008 0.000 0.292 196 I C 0.100 176.238 176.117 0.034 0.000 0.998 196 I CA -0.337 60.989 61.300 0.045 0.000 1.267 196 I CB 0.835 38.814 38.000 -0.034 0.000 1.386 196 I HN 0.599 nan 8.210 nan 0.000 0.476 197 I N 3.809 124.401 120.570 0.035 0.000 3.457 197 I HA 0.596 4.761 4.170 -0.008 0.000 0.307 197 I C -1.121 175.011 176.117 0.026 0.000 1.138 197 I CA -1.104 60.217 61.300 0.034 0.000 0.974 197 I CB 2.107 40.133 38.000 0.043 0.000 1.324 197 I HN 0.156 nan 8.210 nan 0.000 0.485 198 I N 3.048 123.632 120.570 0.024 0.000 2.354 198 I HA 0.562 4.727 4.170 -0.008 0.000 0.292 198 I C -0.360 175.771 176.117 0.024 0.000 0.989 198 I CA -0.428 60.892 61.300 0.033 0.000 1.188 198 I CB 1.247 39.262 38.000 0.025 0.000 1.342 198 I HN 0.508 nan 8.210 nan 0.000 0.457 199 L N 4.141 125.380 121.223 0.027 0.000 2.359 199 L HA 0.427 4.763 4.340 -0.008 0.000 0.256 199 L C 0.119 176.993 176.870 0.007 0.000 1.026 199 L CA -1.126 53.722 54.840 0.014 0.000 0.828 199 L CB 2.777 44.844 42.059 0.014 0.000 1.406 199 L HN 0.504 nan 8.230 nan 0.000 0.413 200 K N 0.935 121.333 120.400 -0.003 0.000 2.511 200 K HA 0.026 4.341 4.320 -0.008 0.000 0.280 200 K C -0.747 175.843 176.600 -0.017 0.000 1.008 200 K CA -0.293 55.986 56.287 -0.013 0.000 1.050 200 K CB 0.326 32.818 32.500 -0.013 0.000 0.889 200 K HN 0.520 nan 8.250 nan 0.000 0.484 201 c N 4.928 123.508 118.600 -0.034 0.000 2.638 201 c HA 0.039 4.604 4.570 -0.008 0.000 0.410 201 c C 0.894 174.962 174.090 -0.036 0.000 1.404 201 c CA -0.124 56.179 56.329 -0.043 0.000 1.651 201 c CB -0.623 41.834 42.510 -0.089 0.000 2.495 201 c HN 0.875 nan 8.230 nan 0.000 0.606 202 Q N 0.893 120.677 119.800 -0.026 0.000 2.093 202 Q HA 0.240 4.575 4.340 -0.008 0.000 0.217 202 Q C 1.401 177.388 176.000 -0.021 0.000 0.785 202 Q CA 0.476 56.268 55.803 -0.019 0.000 1.038 202 Q CB 0.870 29.603 28.738 -0.008 0.000 1.190 202 Q HN 1.114 nan 8.270 nan 0.000 0.468 203 G N 1.215 109.994 108.800 -0.034 0.000 2.148 203 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.254 203 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.254 203 G C 0.053 174.935 174.900 -0.031 0.000 0.981 203 G CA 0.095 45.169 45.100 -0.044 0.000 0.670 203 G HN 0.253 nan 8.290 nan 0.000 0.528 204 L N -0.464 120.751 121.223 -0.015 0.000 2.439 204 L HA 0.328 4.663 4.340 -0.008 0.000 0.261 204 L C -0.602 176.270 176.870 0.004 0.000 1.153 204 L CA -2.070 52.776 54.840 0.010 0.000 0.808 204 L CB 0.845 42.922 42.059 0.029 0.000 1.126 204 L HN -0.153 nan 8.230 nan 0.000 0.460 205 P HA -0.148 nan 4.420 nan 0.000 0.219 205 P C 1.366 178.692 177.300 0.044 0.000 1.146 205 P CA 1.091 64.205 63.100 0.024 0.000 0.808 205 P CB 0.120 31.809 31.700 -0.018 0.000 0.779 206 S N -1.305 114.480 115.700 0.143 0.000 2.507 206 S HA -0.125 4.340 4.470 -0.008 0.000 0.235 206 S C 1.531 176.044 174.600 -0.145 0.000 0.988 206 S CA 0.790 58.975 58.200 -0.024 0.000 0.944 206 S CB -0.896 62.231 63.200 -0.123 0.000 0.762 206 S HN 0.292 nan 8.310 nan 0.000 0.526 207 Q N 0.022 119.746 119.800 -0.126 0.000 2.194 207 Q HA 0.314 4.649 4.340 -0.008 0.000 0.214 207 Q C 0.278 176.174 176.000 -0.174 0.000 0.838 207 Q CA -0.261 55.518 55.803 -0.040 0.000 0.972 207 Q CB 0.594 29.348 28.738 0.025 0.000 1.131 207 Q HN 0.463 nan 8.270 nan 0.000 0.498 208 R N 0.240 120.475 120.500 -0.443 0.000 2.407 208 R HA 0.392 4.727 4.340 -0.008 0.000 0.303 208 R C -1.731 174.131 176.300 -0.730 0.000 0.981 208 R CA -0.101 55.782 56.100 -0.361 0.000 0.905 208 R CB 0.736 30.923 30.300 -0.187 0.000 1.099 208 R HN -0.053 nan 8.270 nan 0.000 0.459 209 W N 4.365 125.670 121.300 0.008 0.000 3.107 209 W HA 0.424 5.079 4.660 -0.008 0.000 0.331 209 W C -1.314 175.254 176.519 0.081 0.000 1.204 209 W CA -0.694 56.621 57.345 -0.049 0.000 1.184 209 W CB 1.522 30.854 29.460 -0.215 0.000 1.421 209 W HN 0.408 nan 8.180 nan 0.000 0.544 210 F N 2.296 122.295 119.950 0.081 0.000 2.539 210 F HA 0.602 5.124 4.527 -0.008 0.000 0.318 210 F C -1.447 174.347 175.800 -0.009 0.000 1.135 210 F CA -1.221 56.833 58.000 0.091 0.000 0.915 210 F CB 0.930 39.967 39.000 0.062 0.000 1.176 210 F HN 0.137 nan 8.300 nan 0.000 0.440 211 F N 5.988 125.717 119.950 -0.368 0.000 2.375 211 F HA 0.247 4.769 4.527 -0.008 0.000 0.362 211 F C 0.392 175.664 175.800 -0.881 0.000 1.129 211 F CA -0.667 57.058 58.000 -0.460 0.000 1.154 211 F CB 0.265 39.156 39.000 -0.182 0.000 1.205 211 F HN 0.518 nan 8.300 nan 0.000 0.513 212 N N 0.153 118.411 118.700 -0.737 0.000 2.448 212 N HA 0.122 4.857 4.740 -0.008 0.000 0.274 212 N C 0.919 176.325 175.510 -0.172 0.000 1.239 212 N CA -0.213 52.438 53.050 -0.665 0.000 0.982 212 N CB 0.530 38.764 38.487 -0.422 0.000 1.199 212 N HN 0.345 nan 8.380 nan 0.000 0.576 213 S N -1.788 113.886 115.700 -0.043 0.000 2.481 213 S HA -0.053 4.412 4.470 -0.008 0.000 0.231 213 S C 0.297 174.911 174.600 0.023 0.000 0.996 213 S CA 0.526 58.737 58.200 0.018 0.000 0.942 213 S CB -0.295 62.938 63.200 0.055 0.000 0.768 213 S HN 0.571 nan 8.310 nan 0.000 0.520 214 D N 1.417 121.827 120.400 0.018 0.000 2.319 214 D HA 0.270 4.905 4.640 -0.008 0.000 0.230 214 D C 1.422 177.747 176.300 0.042 0.000 1.094 214 D CA 0.685 54.703 54.000 0.030 0.000 0.856 214 D CB -0.039 40.781 40.800 0.034 0.000 0.915 214 D HN 0.590 nan 8.370 nan 0.000 0.517 215 G N 0.472 109.304 108.800 0.054 0.000 2.162 215 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.260 215 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.260 215 G C 0.565 175.566 174.900 0.168 0.000 0.976 215 G CA 0.287 45.451 45.100 0.107 0.000 0.655 215 G HN 0.613 nan 8.290 nan 0.000 0.533 216 A N -0.398 122.481 122.820 0.098 0.000 2.302 216 A HA 0.795 5.110 4.320 -0.008 0.000 0.285 216 A C 0.255 177.806 177.584 -0.054 0.000 1.105 216 A CA -0.338 51.771 52.037 0.120 0.000 0.816 216 A CB 0.610 19.651 19.000 0.068 0.000 1.067 216 A HN 0.757 nan 8.150 nan 0.000 0.489 217 I N 2.232 122.717 120.570 -0.143 0.000 2.359 217 I HA 0.276 4.441 4.170 -0.008 0.000 0.284 217 I C -0.793 175.263 176.117 -0.101 0.000 1.018 217 I CA -0.509 60.515 61.300 -0.460 0.000 1.173 217 I CB 1.423 38.845 38.000 -0.963 0.000 1.326 217 I HN 0.252 nan 8.210 nan 0.000 0.462 218 V N 5.949 125.861 119.914 -0.003 0.000 2.472 218 V HA 0.239 4.354 4.120 -0.008 0.000 0.290 218 V C 0.340 176.521 176.094 0.145 0.000 1.037 218 V CA -0.754 61.621 62.300 0.124 0.000 0.908 218 V CB 1.737 33.647 31.823 0.145 0.000 0.985 218 V HN 0.727 nan 8.190 nan 0.000 0.454 219 N N 5.499 124.186 118.700 -0.022 0.000 2.462 219 N HA 0.226 4.961 4.740 -0.008 0.000 0.242 219 N C -2.008 173.348 175.510 -0.257 0.000 1.010 219 N CA -1.552 51.252 53.050 -0.411 0.000 0.939 219 N CB 2.253 40.395 38.487 -0.575 0.000 1.127 219 N HN 0.285 nan 8.380 nan 0.000 0.509 220 P HA -0.143 nan 4.420 nan 0.000 0.215 220 P C 1.180 178.127 177.300 -0.589 0.000 1.153 220 P CA 1.242 64.111 63.100 -0.385 0.000 0.853 220 P CB 0.321 31.820 31.700 -0.337 0.000 0.788 221 K N 0.592 120.736 120.400 -0.428 0.000 2.009 221 K HA -0.141 4.174 4.320 -0.008 0.000 0.210 221 K C 2.090 178.499 176.600 -0.317 0.000 1.049 221 K CA 2.506 58.561 56.287 -0.387 0.000 0.929 221 K CB -1.171 31.100 32.500 -0.381 0.000 0.714 221 K HN 0.151 nan 8.250 nan 0.000 0.440 222 S N -0.527 115.060 115.700 -0.188 0.000 2.461 222 S HA 0.000 4.466 4.470 -0.008 0.000 0.228 222 S C 0.752 175.289 174.600 -0.105 0.000 1.005 222 S CA 0.686 58.839 58.200 -0.078 0.000 0.942 222 S CB -0.252 62.988 63.200 0.067 0.000 0.776 222 S HN 0.455 nan 8.310 nan 0.000 0.514 223 R N -0.849 119.563 120.500 -0.145 0.000 3.653 223 R HA -0.101 4.234 4.340 -0.008 0.000 0.485 223 R C -0.445 175.829 176.300 -0.045 0.000 0.840 223 R CA 1.157 57.191 56.100 -0.109 0.000 1.409 223 R CB -2.231 28.009 30.300 -0.099 0.000 2.089 223 R HN 0.413 nan 8.270 nan 0.000 0.482 224 L N 1.301 122.511 121.223 -0.023 0.000 2.439 224 L HA 0.643 4.978 4.340 -0.008 0.000 0.259 224 L C 0.933 177.861 176.870 0.096 0.000 1.129 224 L CA -0.882 53.974 54.840 0.026 0.000 0.803 224 L CB 1.125 43.202 42.059 0.030 0.000 1.161 224 L HN -0.026 nan 8.230 nan 0.000 0.462 225 V N -1.391 118.609 119.914 0.143 0.000 3.074 225 V HA 0.486 4.601 4.120 -0.008 0.000 0.314 225 V C -0.062 176.156 176.094 0.206 0.000 1.117 225 V CA -1.105 61.301 62.300 0.177 0.000 1.014 225 V CB 2.029 33.941 31.823 0.147 0.000 1.057 225 V HN 0.682 nan 8.190 nan 0.000 0.438 226 M N 3.225 122.897 119.600 0.121 0.000 2.252 226 M HA 0.288 4.763 4.480 -0.008 0.000 0.348 226 M C -0.555 175.965 176.300 0.367 0.000 1.334 226 M CA 0.774 56.102 55.300 0.047 0.000 1.071 226 M CB -0.001 32.284 32.600 -0.524 0.000 1.763 226 M HN 0.927 nan 8.290 nan 0.000 0.452 227 D N 3.381 123.958 120.400 0.295 0.000 2.855 227 D HA 0.252 4.887 4.640 -0.008 0.000 0.241 227 D C -1.454 174.925 176.300 0.132 0.000 1.277 227 D CA -0.450 53.675 54.000 0.209 0.000 0.918 227 D CB 1.975 42.858 40.800 0.139 0.000 1.462 227 D HN 0.262 nan 8.370 nan 0.000 0.559 228 V N 5.042 124.979 119.914 0.037 0.000 2.397 228 V HA 0.158 4.273 4.120 -0.008 0.000 0.262 228 V C 1.228 177.239 176.094 -0.138 0.000 1.047 228 V CA -0.275 62.015 62.300 -0.017 0.000 1.003 228 V CB 0.289 32.048 31.823 -0.107 0.000 1.037 228 V HN 0.441 nan 8.190 nan 0.000 0.480 229 R N 5.129 125.582 120.500 -0.078 0.000 2.486 229 R HA 0.197 4.532 4.340 -0.008 0.000 0.303 229 R C 1.108 177.306 176.300 -0.169 0.000 0.958 229 R CA 0.809 56.829 56.100 -0.133 0.000 1.077 229 R CB -0.103 30.156 30.300 -0.068 0.000 0.921 229 R HN 1.170 nan 8.270 nan 0.000 0.406 230 A N 3.224 125.901 122.820 -0.238 0.000 2.826 230 A HA -0.245 4.070 4.320 -0.008 0.000 0.274 230 A C 0.697 178.157 177.584 -0.207 0.000 1.443 230 A CA 1.168 53.081 52.037 -0.206 0.000 0.833 230 A CB -1.950 16.970 19.000 -0.133 0.000 1.023 230 A HN 1.138 nan 8.150 nan 0.000 0.600 231 S N -1.450 114.056 115.700 -0.323 0.000 3.521 231 S HA -0.230 4.235 4.470 -0.008 0.000 0.362 231 S C -0.021 174.498 174.600 -0.135 0.000 1.044 231 S CA 1.190 59.100 58.200 -0.483 0.000 1.091 231 S CB -1.247 61.678 63.200 -0.458 0.000 0.908 231 S HN 1.527 nan 8.310 nan 0.000 0.473 232 N N 0.798 119.453 118.700 -0.076 0.000 2.623 232 N HA 0.354 5.089 4.740 -0.008 0.000 0.256 232 N C 0.797 176.331 175.510 0.040 0.000 1.045 232 N CA 0.001 53.059 53.050 0.013 0.000 0.863 232 N CB 1.346 39.817 38.487 -0.027 0.000 1.182 232 N HN 0.182 nan 8.380 nan 0.000 0.523 233 V N 1.307 121.289 119.914 0.113 0.000 2.594 233 V HA -0.095 4.020 4.120 -0.008 0.000 0.253 233 V C 1.602 177.715 176.094 0.030 0.000 1.069 233 V CA 1.653 64.018 62.300 0.108 0.000 1.082 233 V CB -0.620 31.287 31.823 0.139 0.000 0.680 233 V HN 0.430 nan 8.190 nan 0.000 0.469 234 S N 0.846 116.546 115.700 0.001 0.000 2.447 234 S HA 0.087 4.552 4.470 -0.008 0.000 0.233 234 S C 1.757 176.301 174.600 -0.094 0.000 1.006 234 S CA 1.674 59.845 58.200 -0.048 0.000 0.957 234 S CB -0.501 62.678 63.200 -0.036 0.000 0.773 234 S HN 0.646 nan 8.310 nan 0.000 0.507 235 L N 0.653 121.833 121.223 -0.071 0.000 2.275 235 L HA 0.064 4.400 4.340 -0.008 0.000 0.215 235 L C 0.758 177.539 176.870 -0.147 0.000 1.119 235 L CA 0.485 55.270 54.840 -0.091 0.000 0.790 235 L CB -0.400 41.625 42.059 -0.056 0.000 0.919 235 L HN 0.224 nan 8.230 nan 0.000 0.443 236 R N 0.916 121.324 120.500 -0.152 0.000 3.333 236 R HA -0.171 4.164 4.340 -0.008 0.000 0.256 236 R C -0.626 175.667 176.300 -0.012 0.000 1.010 236 R CA 0.516 56.475 56.100 -0.235 0.000 0.680 236 R CB -1.792 27.949 30.300 -0.931 0.000 1.102 236 R HN 0.491 nan 8.270 nan 0.000 0.440 237 E N 0.645 120.892 120.200 0.079 0.000 2.263 237 E HA 0.358 4.703 4.350 -0.008 0.000 0.268 237 E C -0.395 176.282 176.600 0.128 0.000 0.884 237 E CA -0.899 55.570 56.400 0.115 0.000 0.766 237 E CB 1.681 31.408 29.700 0.044 0.000 1.196 237 E HN 0.001 nan 8.360 nan 0.000 0.416 238 I N 4.665 125.326 120.570 0.153 0.000 2.404 238 I HA 0.486 4.651 4.170 -0.008 0.000 0.293 238 I C 0.314 176.483 176.117 0.088 0.000 0.992 238 I CA -0.755 60.619 61.300 0.124 0.000 1.149 238 I CB 0.830 38.893 38.000 0.106 0.000 1.315 238 I HN 0.545 nan 8.210 nan 0.000 0.446 239 I N 4.232 124.856 120.570 0.091 0.000 3.108 239 I HA 0.665 4.831 4.170 -0.008 0.000 0.312 239 I C -0.230 175.977 176.117 0.150 0.000 1.095 239 I CA -1.175 60.190 61.300 0.108 0.000 1.000 239 I CB 2.326 40.390 38.000 0.107 0.000 1.229 239 I HN 0.465 nan 8.210 nan 0.000 0.454 240 I N 0.189 120.867 120.570 0.180 0.000 2.499 240 I HA 0.688 4.853 4.170 -0.008 0.000 0.296 240 I C -1.285 175.006 176.117 0.290 0.000 0.992 240 I CA -0.234 61.196 61.300 0.218 0.000 1.297 240 I CB 1.502 39.616 38.000 0.190 0.000 1.410 240 I HN 0.636 nan 8.210 nan 0.000 0.507 241 F N 5.075 125.065 119.950 0.067 0.000 2.678 241 F HA 0.570 5.092 4.527 -0.008 0.000 0.308 241 F C -2.740 173.085 175.800 0.042 0.000 1.118 241 F CA -2.133 55.894 58.000 0.045 0.000 0.959 241 F CB 2.099 41.121 39.000 0.036 0.000 1.305 241 F HN 0.318 nan 8.300 nan 0.000 0.443 242 P HA 0.190 nan 4.420 nan 0.000 0.266 242 P C -1.146 176.167 177.300 0.022 0.000 1.195 242 P CA 0.009 62.977 63.100 -0.221 0.000 0.768 242 P CB 0.428 31.900 31.700 -0.380 0.000 0.838 243 A N 2.657 125.501 122.820 0.041 0.000 2.524 243 A HA 0.290 4.605 4.320 -0.008 0.000 0.250 243 A C 1.239 178.872 177.584 0.083 0.000 1.078 243 A CA 0.694 52.782 52.037 0.085 0.000 0.761 243 A CB -0.623 18.414 19.000 0.062 0.000 1.012 243 A HN 0.660 nan 8.150 nan 0.000 0.500 244 T N -0.852 113.765 114.554 0.106 0.000 2.975 244 T HA 0.430 4.776 4.350 -0.008 0.000 0.257 244 T C 1.370 176.101 174.700 0.052 0.000 1.003 244 T CA 0.997 63.148 62.100 0.085 0.000 0.932 244 T CB 0.113 69.046 68.868 0.108 0.000 1.087 244 T HN 2.317 nan 8.240 nan 0.000 0.512 245 G N 2.068 110.896 108.800 0.047 0.000 2.184 245 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.264 245 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.264 245 G C -0.025 174.880 174.900 0.008 0.000 0.975 245 G CA 0.024 45.140 45.100 0.028 0.000 0.642 245 G HN 0.617 nan 8.290 nan 0.000 0.536 246 N N 0.698 119.397 118.700 -0.001 0.000 2.467 246 N HA 0.370 5.105 4.740 -0.008 0.000 0.262 246 N C -1.111 174.363 175.510 -0.059 0.000 1.234 246 N CA -1.476 51.557 53.050 -0.029 0.000 0.952 246 N CB 0.800 39.258 38.487 -0.049 0.000 1.158 246 N HN -0.052 nan 8.380 nan 0.000 0.463 247 P HA -0.141 nan 4.420 nan 0.000 0.217 247 P C 0.694 177.944 177.300 -0.083 0.000 1.148 247 P CA 1.252 64.353 63.100 0.002 0.000 0.828 247 P CB 0.101 31.891 31.700 0.150 0.000 0.783 248 N N -0.885 117.637 118.700 -0.297 0.000 2.515 248 N HA -0.107 4.629 4.740 -0.008 0.000 0.191 248 N C 0.921 176.210 175.510 -0.367 0.000 1.182 248 N CA 0.714 53.429 53.050 -0.558 0.000 0.879 248 N CB -0.524 37.494 38.487 -0.782 0.000 0.984 248 N HN 0.300 nan 8.380 nan 0.000 0.453 249 Q N -0.672 118.972 119.800 -0.261 0.000 2.139 249 Q HA 0.211 4.546 4.340 -0.008 0.000 0.219 249 Q C -0.478 175.392 176.000 -0.217 0.000 0.805 249 Q CA -0.240 55.504 55.803 -0.099 0.000 1.024 249 Q CB 0.920 29.694 28.738 0.060 0.000 1.163 249 Q HN 0.296 nan 8.270 nan 0.000 0.485 250 Q N -0.031 119.485 119.800 -0.473 0.000 2.271 250 Q HA 0.305 4.641 4.340 -0.008 0.000 0.258 250 Q C -1.178 174.487 176.000 -0.558 0.000 0.936 250 Q CA 0.224 55.841 55.803 -0.310 0.000 0.909 250 Q CB 1.302 29.948 28.738 -0.153 0.000 1.253 250 Q HN 0.104 nan 8.270 nan 0.000 0.440 251 W N 1.013 122.328 121.300 0.025 0.000 3.107 251 W HA 0.613 5.268 4.660 -0.008 0.000 0.331 251 W C -0.941 175.620 176.519 0.071 0.000 1.204 251 W CA -0.673 56.697 57.345 0.041 0.000 1.184 251 W CB 1.319 30.787 29.460 0.014 0.000 1.421 251 W HN 0.161 nan 8.180 nan 0.000 0.544 252 V N 1.032 121.129 119.914 0.307 0.000 2.841 252 V HA 0.609 4.724 4.120 -0.008 0.000 0.310 252 V C -0.071 176.121 176.094 0.164 0.000 1.090 252 V CA -1.195 61.219 62.300 0.190 0.000 0.930 252 V CB 1.682 33.567 31.823 0.103 0.000 1.014 252 V HN 0.567 nan 8.190 nan 0.000 0.425 253 T N 1.186 115.776 114.554 0.059 0.000 2.856 253 T HA 0.582 4.927 4.350 -0.008 0.000 0.292 253 T C -0.540 174.169 174.700 0.014 0.000 0.980 253 T CA -0.691 61.407 62.100 -0.002 0.000 1.091 253 T CB 1.315 70.079 68.868 -0.173 0.000 0.936 253 T HN 0.552 nan 8.240 nan 0.000 0.503 254 Q N 2.593 122.418 119.800 0.041 0.000 2.347 254 Q HA 0.358 4.693 4.340 -0.008 0.000 0.265 254 Q C -0.444 175.572 176.000 0.026 0.000 1.024 254 Q CA -0.596 55.225 55.803 0.031 0.000 0.731 254 Q CB 1.987 30.752 28.738 0.045 0.000 1.245 254 Q HN 0.683 nan 8.270 nan 0.000 0.472 255 V N 3.624 123.541 119.914 0.006 0.000 2.788 255 V HA -0.003 4.112 4.120 -0.008 0.000 0.307 255 V C 0.735 176.834 176.094 0.009 0.000 1.069 255 V CA 0.389 62.690 62.300 0.003 0.000 1.173 255 V CB 0.201 32.018 31.823 -0.010 0.000 0.925 255 V HN 0.575 nan 8.190 nan 0.000 0.492 256 L N 6.443 127.671 121.223 0.009 0.000 2.343 256 L HA 0.501 4.836 4.340 -0.008 0.000 0.275 256 L C -1.428 175.441 176.870 -0.002 0.000 1.056 256 L CA -1.491 53.352 54.840 0.005 0.000 0.804 256 L CB 1.212 43.272 42.059 0.003 0.000 1.203 256 L HN 0.592 nan 8.230 nan 0.000 0.440 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 257 P CB 0.000 31.697 31.700 -0.006 0.000 0.726