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 3hha_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDCSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEESCKY DATA SEQUENCE NPKYSVANDA GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESTESDNN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.643 177.584 0.098 0.000 1.274 1 A CA 0.000 52.093 52.037 0.094 0.000 0.836 1 A CB 0.000 19.073 19.000 0.123 0.000 0.831 2 P HA 0.465 nan 4.420 nan 0.000 0.271 2 P C 0.596 177.975 177.300 0.133 0.000 1.233 2 P CA -0.401 62.737 63.100 0.063 0.000 0.789 2 P CB 0.375 32.057 31.700 -0.031 0.000 0.951 3 R N -0.208 120.339 120.500 0.078 0.000 2.148 3 R HA 0.060 4.381 4.340 -0.031 0.000 0.227 3 R C 0.573 176.958 176.300 0.143 0.000 1.103 3 R CA 0.987 57.168 56.100 0.134 0.000 0.983 3 R CB -0.152 30.229 30.300 0.134 0.000 0.874 3 R HN 0.687 nan 8.270 nan 0.000 0.451 4 S N -1.493 114.139 115.700 -0.113 0.000 2.570 4 S HA 0.620 5.071 4.470 -0.031 0.000 0.270 4 S C -0.903 173.277 174.600 -0.700 0.000 1.149 4 S CA -1.047 56.866 58.200 -0.477 0.000 0.837 4 S CB 2.449 65.465 63.200 -0.307 0.000 1.124 4 S HN -0.158 nan 8.310 nan 0.000 0.465 5 V N 1.214 120.544 119.914 -0.975 0.000 2.888 5 V HA 0.713 4.815 4.120 -0.031 0.000 0.309 5 V C -1.701 174.037 176.094 -0.593 0.000 1.114 5 V CA -0.471 61.342 62.300 -0.812 0.000 0.940 5 V CB 2.137 33.423 31.823 -0.895 0.000 1.021 5 V HN 1.063 nan 8.190 nan 0.000 0.426 6 D N 2.036 122.114 120.400 -0.537 0.000 2.323 6 D HA 0.267 4.889 4.640 -0.031 0.000 0.242 6 D C 0.074 176.205 176.300 -0.283 0.000 1.347 6 D CA -0.430 53.387 54.000 -0.305 0.000 0.988 6 D CB 0.904 41.586 40.800 -0.196 0.000 1.314 6 D HN 0.498 nan 8.370 nan 0.000 0.564 7 W N 2.359 123.589 121.300 -0.117 0.000 2.525 7 W HA 0.002 4.643 4.660 -0.032 0.000 0.259 7 W C 2.119 178.598 176.519 -0.066 0.000 1.253 7 W CA -0.048 57.195 57.345 -0.169 0.000 1.262 7 W CB 0.210 29.529 29.460 -0.234 0.000 1.122 7 W HN 0.264 nan 8.180 nan 0.000 0.607 8 R N 0.369 120.956 120.500 0.145 0.000 2.096 8 R HA -0.145 4.177 4.340 -0.031 0.000 0.235 8 R C 1.826 178.153 176.300 0.045 0.000 1.127 8 R CA 1.218 57.369 56.100 0.085 0.000 0.968 8 R CB -0.401 29.904 30.300 0.008 0.000 0.861 8 R HN 0.154 nan 8.270 nan 0.000 0.440 9 E N 0.694 120.899 120.200 0.009 0.000 2.204 9 E HA -0.126 4.205 4.350 -0.031 0.000 0.195 9 E C 1.278 177.909 176.600 0.052 0.000 0.990 9 E CA 0.966 57.364 56.400 -0.003 0.000 0.821 9 E CB 0.132 29.798 29.700 -0.057 0.000 0.750 9 E HN 0.192 nan 8.360 nan 0.000 0.477 10 K N -0.643 119.834 120.400 0.127 0.000 2.374 10 K HA 0.150 4.451 4.320 -0.031 0.000 0.196 10 K C 1.033 177.795 176.600 0.270 0.000 1.023 10 K CA 0.543 56.994 56.287 0.273 0.000 1.103 10 K CB 0.970 33.730 32.500 0.433 0.000 0.848 10 K HN 0.210 nan 8.250 nan 0.000 0.528 11 G N 1.054 109.875 108.800 0.034 0.000 2.141 11 G HA2 -0.288 3.654 3.960 -0.031 0.000 0.231 11 G HA3 -0.288 3.654 3.960 -0.031 0.000 0.231 11 G C 0.426 174.812 174.900 -0.857 0.000 0.984 11 G CA -0.087 44.784 45.100 -0.382 0.000 0.660 11 G HN 0.279 nan 8.290 nan 0.000 0.525 12 Y N -0.165 119.823 120.300 -0.520 0.000 2.511 12 Y HA 0.442 4.967 4.550 -0.042 0.000 0.279 12 Y C 1.299 177.101 175.900 -0.164 0.000 1.157 12 Y CA 0.426 58.301 58.100 -0.376 0.000 1.300 12 Y CB 0.787 39.191 38.460 -0.094 0.000 1.052 12 Y HN 0.195 nan 8.280 nan 0.000 0.529 13 V N 0.530 120.466 119.914 0.037 0.000 2.531 13 V HA 0.284 4.386 4.120 -0.031 0.000 0.301 13 V C 0.140 176.274 176.094 0.066 0.000 1.034 13 V CA -1.217 61.143 62.300 0.099 0.000 0.865 13 V CB 1.521 33.454 31.823 0.183 0.000 0.995 13 V HN 0.180 nan 8.190 nan 0.000 0.424 14 T N 3.473 118.069 114.554 0.071 0.000 2.788 14 T HA 0.496 4.828 4.350 -0.031 0.000 0.287 14 T C -2.341 172.421 174.700 0.102 0.000 1.007 14 T CA -1.430 60.710 62.100 0.067 0.000 1.005 14 T CB 0.858 69.760 68.868 0.057 0.000 1.012 14 T HN 0.450 nan 8.240 nan 0.000 0.530 15 P HA 0.192 nan 4.420 nan 0.000 0.270 15 P C -0.403 176.963 177.300 0.109 0.000 1.227 15 P CA -0.605 62.563 63.100 0.114 0.000 0.788 15 P CB 0.173 31.927 31.700 0.089 0.000 0.926 16 V N 1.971 121.956 119.914 0.118 0.000 2.673 16 V HA -0.004 4.098 4.120 -0.031 0.000 0.303 16 V C 0.864 176.985 176.094 0.045 0.000 1.046 16 V CA 0.726 63.060 62.300 0.057 0.000 1.126 16 V CB -0.356 31.506 31.823 0.066 0.000 0.934 16 V HN 0.474 nan 8.190 nan 0.000 0.487 17 K N 3.294 123.700 120.400 0.009 0.000 2.303 17 K HA 0.496 4.797 4.320 -0.031 0.000 0.233 17 K C -0.435 176.075 176.600 -0.150 0.000 1.046 17 K CA -1.012 55.274 56.287 -0.003 0.000 0.895 17 K CB 0.991 33.575 32.500 0.141 0.000 1.220 17 K HN 0.542 nan 8.250 nan 0.000 0.470 18 N N 1.660 120.240 118.700 -0.200 0.000 2.461 18 N HA 0.014 4.735 4.740 -0.031 0.000 0.284 18 N C -0.049 175.235 175.510 -0.376 0.000 1.049 18 N CA -0.204 52.711 53.050 -0.225 0.000 0.889 18 N CB 1.605 40.071 38.487 -0.035 0.000 1.365 18 N HN 0.661 nan 8.380 nan 0.000 0.499 19 Q N 2.437 121.861 119.800 -0.626 0.000 2.436 19 Q HA 0.172 4.493 4.340 -0.031 0.000 0.209 19 Q C 0.919 176.987 176.000 0.113 0.000 0.965 19 Q CA 0.641 56.138 55.803 -0.509 0.000 0.910 19 Q CB 0.013 28.417 28.738 -0.556 0.000 0.980 19 Q HN 0.707 nan 8.270 nan 0.000 0.491 20 G N 1.359 110.180 108.800 0.036 0.000 2.552 20 G HA2 -0.309 3.633 3.960 -0.031 0.000 0.265 20 G HA3 -0.309 3.633 3.960 -0.031 0.000 0.265 20 G C 0.061 174.957 174.900 -0.007 0.000 1.234 20 G CA 0.182 45.312 45.100 0.051 0.000 0.944 20 G HN 0.322 nan 8.290 nan 0.000 0.568 21 Q N -0.538 119.262 119.800 -0.001 0.000 2.280 21 Q HA 0.209 4.530 4.340 -0.031 0.000 0.202 21 Q C 1.099 177.107 176.000 0.014 0.000 0.903 21 Q CA 0.438 56.224 55.803 -0.028 0.000 0.948 21 Q CB -0.210 28.504 28.738 -0.040 0.000 1.058 21 Q HN 0.688 nan 8.270 nan 0.000 0.493 22 c N 0.092 118.733 118.600 0.069 0.000 2.452 22 c HA 0.619 5.171 4.570 -0.031 0.000 0.379 22 c C 1.554 175.724 174.090 0.133 0.000 1.275 22 c CA -0.506 55.887 56.329 0.107 0.000 2.056 22 c CB 0.369 42.971 42.510 0.153 0.000 2.506 22 c HN 0.601 nan 8.230 nan 0.000 0.560 23 G N 3.971 112.858 108.800 0.145 0.000 3.353 23 G HA2 0.206 4.148 3.960 -0.031 0.000 0.247 23 G HA3 0.206 4.148 3.960 -0.031 0.000 0.247 23 G C 0.824 175.882 174.900 0.265 0.000 1.025 23 G CA 0.453 45.669 45.100 0.192 0.000 1.863 23 G HN 1.121 nan 8.290 nan 0.000 0.635 24 S N -1.291 114.491 115.700 0.138 0.000 2.575 24 S HA -0.030 4.421 4.470 -0.031 0.000 0.237 24 S C 2.146 176.578 174.600 -0.280 0.000 0.975 24 S CA 0.186 58.271 58.200 -0.193 0.000 0.960 24 S CB -0.862 62.335 63.200 -0.005 0.000 0.822 24 S HN 0.710 nan 8.310 nan 0.000 0.472 25 C N 1.351 120.647 119.300 -0.008 0.000 2.391 25 C HA -0.120 4.321 4.460 -0.031 0.000 0.276 25 C C 2.720 177.645 174.990 -0.108 0.000 1.217 25 C CA 0.752 59.760 59.018 -0.016 0.000 1.766 25 C CB -2.123 25.628 27.740 0.019 0.000 2.046 25 C HN 0.882 nan 8.230 nan 0.000 0.475 26 W N 2.572 123.846 121.300 -0.043 0.000 2.325 26 W HA -0.066 4.569 4.660 -0.042 0.000 0.299 26 W C 2.220 178.658 176.519 -0.136 0.000 1.215 26 W CA 1.546 58.816 57.345 -0.126 0.000 1.244 26 W CB -1.558 27.814 29.460 -0.147 0.000 1.140 26 W HN 0.503 nan 8.180 nan 0.000 0.523 27 A N 0.754 122.973 122.820 -1.001 0.000 1.929 27 A HA -0.046 4.255 4.320 -0.031 0.000 0.216 27 A C 1.863 179.089 177.584 -0.596 0.000 1.176 27 A CA 1.348 52.818 52.037 -0.945 0.000 0.628 27 A CB -1.326 16.837 19.000 -1.396 0.000 0.816 27 A HN 0.213 nan 8.150 nan 0.000 0.444 28 F N -0.003 119.688 119.950 -0.432 0.000 2.146 28 F HA -0.107 4.368 4.527 -0.086 0.000 0.298 28 F C 2.946 178.625 175.800 -0.201 0.000 1.096 28 F CA 1.464 59.285 58.000 -0.299 0.000 1.275 28 F CB -0.489 38.327 39.000 -0.307 0.000 1.008 28 F HN 0.259 nan 8.300 nan 0.000 0.480 29 S N -0.062 115.614 115.700 -0.041 0.000 2.368 29 S HA -0.180 4.271 4.470 -0.031 0.000 0.225 29 S C 2.288 176.899 174.600 0.019 0.000 1.030 29 S CA 1.203 59.381 58.200 -0.038 0.000 0.999 29 S CB -0.525 62.627 63.200 -0.079 0.000 0.844 29 S HN 0.291 nan 8.310 nan 0.000 0.459 30 A N 0.907 123.704 122.820 -0.039 0.000 1.873 30 A HA -0.050 4.252 4.320 -0.031 0.000 0.215 30 A C 2.481 180.162 177.584 0.162 0.000 1.186 30 A CA 2.287 54.347 52.037 0.038 0.000 0.616 30 A CB -1.666 17.211 19.000 -0.205 0.000 0.823 30 A HN 0.773 nan 8.150 nan 0.000 0.442 31 T N -2.422 112.123 114.554 -0.014 0.000 2.788 31 T HA -0.012 4.320 4.350 -0.031 0.000 0.268 31 T C 1.909 176.632 174.700 0.039 0.000 1.044 31 T CA 1.653 63.746 62.100 -0.013 0.000 1.139 31 T CB -0.991 67.783 68.868 -0.156 0.000 0.867 31 T HN 0.424 nan 8.240 nan 0.000 0.454 32 G N 1.367 110.191 108.800 0.040 0.000 2.418 32 G HA2 0.038 3.979 3.960 -0.031 0.000 0.217 32 G HA3 0.038 3.979 3.960 -0.031 0.000 0.217 32 G C 1.924 176.881 174.900 0.096 0.000 1.158 32 G CA 0.889 46.029 45.100 0.067 0.000 0.771 32 G HN 0.757 nan 8.290 nan 0.000 0.545 33 A N 0.347 123.252 122.820 0.142 0.000 1.898 33 A HA 0.168 4.470 4.320 -0.031 0.000 0.216 33 A C 2.436 180.071 177.584 0.084 0.000 1.181 33 A CA 1.132 53.251 52.037 0.137 0.000 0.620 33 A CB -0.373 18.768 19.000 0.236 0.000 0.819 33 A HN 0.347 nan 8.150 nan 0.000 0.442 34 L N -0.751 120.549 121.223 0.128 0.000 2.046 34 L HA -0.206 4.115 4.340 -0.031 0.000 0.208 34 L C 2.603 179.507 176.870 0.058 0.000 1.077 34 L CA 1.616 56.504 54.840 0.080 0.000 0.747 34 L CB -0.506 41.637 42.059 0.141 0.000 0.896 34 L HN 0.469 nan 8.230 nan 0.000 0.432 35 E N -0.228 120.011 120.200 0.065 0.000 2.097 35 E HA -0.220 4.112 4.350 -0.031 0.000 0.196 35 E C 2.154 178.787 176.600 0.055 0.000 1.000 35 E CA 1.214 57.648 56.400 0.057 0.000 0.804 35 E CB -0.350 29.382 29.700 0.052 0.000 0.740 35 E HN 0.576 nan 8.360 nan 0.000 0.454 36 G N 0.648 109.485 108.800 0.062 0.000 2.418 36 G HA2 -0.266 3.676 3.960 -0.031 0.000 0.217 36 G HA3 -0.266 3.676 3.960 -0.031 0.000 0.217 36 G C 1.514 176.423 174.900 0.015 0.000 1.158 36 G CA 0.438 45.589 45.100 0.086 0.000 0.771 36 G HN 0.087 nan 8.290 nan 0.000 0.545 37 Q N -0.277 119.523 119.800 -0.001 0.000 2.123 37 Q HA 0.084 4.406 4.340 -0.031 0.000 0.199 37 Q C 2.710 178.682 176.000 -0.046 0.000 0.966 37 Q CA 0.613 56.397 55.803 -0.031 0.000 0.845 37 Q CB -0.372 28.350 28.738 -0.027 0.000 0.907 37 Q HN 0.359 nan 8.270 nan 0.000 0.439 38 M N -0.525 119.064 119.600 -0.018 0.000 2.159 38 M HA -0.109 4.352 4.480 -0.031 0.000 0.263 38 M C 2.032 178.295 176.300 -0.061 0.000 1.063 38 M CA 1.002 56.288 55.300 -0.022 0.000 1.110 38 M CB -1.081 31.529 32.600 0.017 0.000 1.374 38 M HN 0.134 nan 8.290 nan 0.000 0.411 39 F N 1.153 120.976 119.950 -0.213 0.000 2.134 39 F HA -0.196 4.312 4.527 -0.030 0.000 0.299 39 F C 2.650 178.215 175.800 -0.393 0.000 1.097 39 F CA 1.765 59.575 58.000 -0.317 0.000 1.264 39 F CB -0.399 38.331 39.000 -0.451 0.000 1.001 39 F HN 0.082 nan 8.300 nan 0.000 0.479 40 R N 0.692 120.925 120.500 -0.445 0.000 2.103 40 R HA -0.245 4.077 4.340 -0.031 0.000 0.242 40 R C 2.407 178.549 176.300 -0.263 0.000 1.142 40 R CA 2.086 57.982 56.100 -0.340 0.000 0.960 40 R CB -0.396 29.840 30.300 -0.106 0.000 0.858 40 R HN 0.347 nan 8.270 nan 0.000 0.439 41 K N -0.676 119.603 120.400 -0.202 0.000 2.062 41 K HA -0.077 4.224 4.320 -0.031 0.000 0.205 41 K C 1.642 178.140 176.600 -0.170 0.000 1.051 41 K CA 1.798 58.001 56.287 -0.141 0.000 0.941 41 K CB 0.134 32.581 32.500 -0.087 0.000 0.719 41 K HN 0.382 nan 8.250 nan 0.000 0.440 42 T N -4.699 109.722 114.554 -0.221 0.000 2.971 42 T HA 0.233 4.564 4.350 -0.031 0.000 0.252 42 T C 1.203 175.739 174.700 -0.272 0.000 1.022 42 T CA 0.481 62.468 62.100 -0.188 0.000 0.980 42 T CB 0.770 69.570 68.868 -0.114 0.000 1.044 42 T HN 0.329 nan 8.240 nan 0.000 0.501 43 G N 2.008 110.483 108.800 -0.542 0.000 2.148 43 G HA2 -0.246 3.695 3.960 -0.031 0.000 0.254 43 G HA3 -0.246 3.695 3.960 -0.031 0.000 0.254 43 G C 0.009 174.701 174.900 -0.346 0.000 0.981 43 G CA 0.032 44.701 45.100 -0.719 0.000 0.670 43 G HN 0.719 nan 8.290 nan 0.000 0.528 44 R N -0.745 119.678 120.500 -0.129 0.000 2.480 44 R HA 0.586 4.908 4.340 -0.031 0.000 0.306 44 R C -0.823 175.642 176.300 0.274 0.000 0.958 44 R CA -0.997 55.178 56.100 0.125 0.000 0.861 44 R CB 1.893 32.221 30.300 0.047 0.000 1.171 44 R HN 0.147 nan 8.270 nan 0.000 0.445 45 L N 5.175 126.587 121.223 0.315 0.000 2.260 45 L HA 0.468 4.789 4.340 -0.031 0.000 0.289 45 L C -0.971 175.958 176.870 0.099 0.000 1.057 45 L CA 0.064 55.007 54.840 0.172 0.000 0.811 45 L CB 0.647 42.717 42.059 0.018 0.000 1.184 45 L HN 0.556 nan 8.230 nan 0.000 0.429 46 I N 3.880 124.500 120.570 0.082 0.000 2.478 46 I HA 0.247 4.399 4.170 -0.031 0.000 0.287 46 I C 0.025 176.176 176.117 0.055 0.000 1.042 46 I CA -0.591 60.749 61.300 0.067 0.000 1.067 46 I CB 1.988 40.030 38.000 0.070 0.000 1.233 46 I HN 0.544 nan 8.210 nan 0.000 0.431 47 S N 6.632 122.360 115.700 0.048 0.000 2.533 47 S HA 0.447 4.899 4.470 -0.031 0.000 0.282 47 S C -0.308 174.309 174.600 0.029 0.000 1.304 47 S CA -0.146 58.075 58.200 0.035 0.000 1.063 47 S CB 0.175 63.396 63.200 0.036 0.000 0.881 47 S HN 0.383 nan 8.310 nan 0.000 0.493 48 L N 3.311 124.536 121.223 0.003 0.000 2.334 48 L HA 0.494 4.815 4.340 -0.031 0.000 0.270 48 L C 0.476 177.302 176.870 -0.074 0.000 1.018 48 L CA -0.811 54.025 54.840 -0.006 0.000 0.811 48 L CB 1.688 43.751 42.059 0.005 0.000 1.271 48 L HN 0.556 nan 8.230 nan 0.000 0.443 49 S N 0.071 115.728 115.700 -0.072 0.000 2.400 49 S HA 0.114 4.565 4.470 -0.031 0.000 0.295 49 S C 0.685 175.111 174.600 -0.289 0.000 1.113 49 S CA -0.531 57.577 58.200 -0.154 0.000 1.064 49 S CB 0.417 63.521 63.200 -0.160 0.000 0.990 49 S HN 0.608 nan 8.310 nan 0.000 0.502 50 E N 3.231 123.184 120.200 -0.413 0.000 2.106 50 E HA -0.132 4.199 4.350 -0.031 0.000 0.192 50 E C 1.883 178.266 176.600 -0.362 0.000 0.984 50 E CA 0.955 57.002 56.400 -0.588 0.000 0.806 50 E CB -0.111 28.854 29.700 -1.225 0.000 0.750 50 E HN 0.707 nan 8.360 nan 0.000 0.458 51 Q N 0.714 120.404 119.800 -0.184 0.000 2.124 51 Q HA -0.177 4.144 4.340 -0.031 0.000 0.202 51 Q C 1.849 177.564 176.000 -0.476 0.000 0.977 51 Q CA 1.500 57.202 55.803 -0.168 0.000 0.850 51 Q CB -0.302 28.435 28.738 -0.003 0.000 0.901 51 Q HN 0.169 nan 8.270 nan 0.000 0.429 52 N N -0.225 117.937 118.700 -0.898 0.000 2.061 52 N HA -0.165 4.557 4.740 -0.031 0.000 0.193 52 N C 1.547 176.821 175.510 -0.394 0.000 1.030 52 N CA 1.575 54.123 53.050 -0.837 0.000 0.856 52 N CB -0.268 37.849 38.487 -0.616 0.000 1.023 52 N HN 0.378 nan 8.380 nan 0.000 0.424 53 L N -0.258 120.768 121.223 -0.330 0.000 2.027 53 L HA -0.110 4.212 4.340 -0.031 0.000 0.206 53 L C 2.424 179.246 176.870 -0.080 0.000 1.074 53 L CA 0.738 55.428 54.840 -0.248 0.000 0.745 53 L CB -0.533 41.409 42.059 -0.195 0.000 0.898 53 L HN -0.007 nan 8.230 nan 0.000 0.433 54 V N 0.002 119.847 119.914 -0.115 0.000 2.332 54 V HA -0.302 3.799 4.120 -0.031 0.000 0.248 54 V C 1.998 178.131 176.094 0.066 0.000 1.055 54 V CA 2.016 64.357 62.300 0.069 0.000 1.038 54 V CB -0.502 31.323 31.823 0.005 0.000 0.651 54 V HN 0.451 nan 8.190 nan 0.000 0.450 55 D N -1.258 119.135 120.400 -0.012 0.000 2.234 55 D HA -0.051 4.571 4.640 -0.031 0.000 0.205 55 D C 1.843 178.138 176.300 -0.009 0.000 0.962 55 D CA 1.303 55.322 54.000 0.032 0.000 0.855 55 D CB -0.049 40.827 40.800 0.126 0.000 0.951 55 D HN 0.503 nan 8.370 nan 0.000 0.500 56 C N -0.124 119.091 119.300 -0.141 0.000 3.097 56 C HA 0.125 4.567 4.460 -0.031 0.000 0.335 56 C C 2.053 176.820 174.990 -0.371 0.000 1.283 56 C CA 0.035 58.918 59.018 -0.224 0.000 1.778 56 C CB -0.379 27.191 27.740 -0.283 0.000 2.365 56 C HN 0.269 nan 8.230 nan 0.000 0.627 57 S N 0.953 116.390 115.700 -0.439 0.000 2.660 57 S HA 0.190 4.641 4.470 -0.031 0.000 0.227 57 S C 1.550 176.067 174.600 -0.138 0.000 0.948 57 S CA 0.672 58.682 58.200 -0.317 0.000 0.948 57 S CB -0.370 62.663 63.200 -0.278 0.000 0.779 57 S HN 0.554 nan 8.310 nan 0.000 0.487 58 G N 3.139 111.878 108.800 -0.101 0.000 2.469 58 G HA2 -0.127 3.815 3.960 -0.031 0.000 0.219 58 G HA3 -0.127 3.815 3.960 -0.031 0.000 0.219 58 G C -0.726 174.116 174.900 -0.097 0.000 1.150 58 G CA 0.726 45.773 45.100 -0.088 0.000 0.763 58 G HN 0.542 nan 8.290 nan 0.000 0.561 59 P HA -0.035 nan 4.420 nan 0.000 0.222 59 P C 1.458 178.686 177.300 -0.120 0.000 1.147 59 P CA 0.955 64.020 63.100 -0.059 0.000 0.790 59 P CB 0.098 31.797 31.700 -0.002 0.000 0.780 60 Q N -1.977 117.735 119.800 -0.147 0.000 2.425 60 Q HA 0.280 4.602 4.340 -0.031 0.000 0.204 60 Q C 1.453 177.040 176.000 -0.689 0.000 0.933 60 Q CA 0.967 56.597 55.803 -0.288 0.000 0.939 60 Q CB -0.342 28.320 28.738 -0.127 0.000 1.044 60 Q HN 0.235 nan 8.270 nan 0.000 0.513 61 G N -0.863 107.652 108.800 -0.474 0.000 2.229 61 G HA2 -0.185 3.757 3.960 -0.031 0.000 0.189 61 G HA3 -0.185 3.757 3.960 -0.031 0.000 0.189 61 G C 0.006 174.803 174.900 -0.171 0.000 1.000 61 G CA -0.490 44.332 45.100 -0.464 0.000 0.663 61 G HN 0.203 nan 8.290 nan 0.000 0.493 62 N N 0.964 119.545 118.700 -0.199 0.000 2.444 62 N HA 0.403 5.125 4.740 -0.031 0.000 0.255 62 N C 0.492 175.860 175.510 -0.237 0.000 1.255 62 N CA 0.359 53.198 53.050 -0.352 0.000 0.933 62 N CB 0.580 38.665 38.487 -0.670 0.000 1.143 62 N HN 0.501 nan 8.380 nan 0.000 0.453 63 E N 0.170 120.223 120.200 -0.245 0.000 3.157 63 E HA 0.241 4.573 4.350 -0.031 0.000 0.203 63 E C 0.893 177.526 176.600 0.054 0.000 0.982 63 E CA -0.452 55.902 56.400 -0.076 0.000 1.217 63 E CB 0.132 29.790 29.700 -0.070 0.000 1.123 63 E HN 0.809 nan 8.360 nan 0.000 0.457 64 G N 1.057 109.963 108.800 0.177 0.000 2.622 64 G HA2 -0.424 3.518 3.960 -0.031 0.000 0.307 64 G HA3 -0.424 3.518 3.960 -0.031 0.000 0.307 64 G C 1.099 176.234 174.900 0.393 0.000 1.226 64 G CA 0.353 45.648 45.100 0.327 0.000 0.997 64 G HN 0.445 nan 8.290 nan 0.000 0.551 65 c N 1.164 119.901 118.600 0.228 0.000 2.511 65 c HA 0.158 4.710 4.570 -0.031 0.000 0.277 65 c C 2.305 176.500 174.090 0.176 0.000 1.451 65 c CA 1.090 57.539 56.329 0.200 0.000 1.735 65 c CB -1.982 40.598 42.510 0.116 0.000 1.704 65 c HN 0.592 nan 8.230 nan 0.000 0.571 66 N N 0.220 119.010 118.700 0.150 0.000 2.336 66 N HA 0.351 5.073 4.740 -0.031 0.000 0.189 66 N C 0.679 176.242 175.510 0.089 0.000 1.113 66 N CA 0.585 53.691 53.050 0.093 0.000 0.858 66 N CB 0.299 38.813 38.487 0.045 0.000 0.970 66 N HN 0.570 nan 8.380 nan 0.000 0.471 67 G N -1.205 107.697 108.800 0.169 0.000 2.381 67 G HA2 0.361 4.302 3.960 -0.031 0.000 0.672 67 G HA3 0.361 4.302 3.960 -0.031 0.000 0.672 67 G C -0.728 173.934 174.900 -0.397 0.000 1.324 67 G CA -0.727 44.424 45.100 0.085 0.000 0.975 67 G HN 0.406 nan 8.290 nan 0.000 0.593 68 G N -1.593 106.720 108.800 -0.812 0.000 2.342 68 G HA2 0.683 4.624 3.960 -0.031 0.000 0.297 68 G HA3 0.683 4.624 3.960 -0.031 0.000 0.297 68 G C -1.665 172.730 174.900 -0.842 0.000 1.313 68 G CA -0.405 43.860 45.100 -1.391 0.000 0.830 68 G HN 1.260 nan 8.290 nan 0.000 0.506 69 L N 0.288 121.046 121.223 -0.776 0.000 2.381 69 L HA 0.391 4.712 4.340 -0.031 0.000 0.268 69 L C 1.115 177.733 176.870 -0.420 0.000 0.997 69 L CA -1.026 53.475 54.840 -0.566 0.000 0.818 69 L CB 2.221 43.726 42.059 -0.923 0.000 1.310 69 L HN 0.587 nan 8.230 nan 0.000 0.416 70 M N 0.294 119.678 119.600 -0.360 0.000 2.159 70 M HA -0.144 4.317 4.480 -0.031 0.000 0.263 70 M C 1.296 177.032 176.300 -0.940 0.000 1.063 70 M CA 1.576 56.540 55.300 -0.559 0.000 1.110 70 M CB -0.405 31.915 32.600 -0.466 0.000 1.374 70 M HN 0.539 nan 8.290 nan 0.000 0.411 71 D N -1.018 118.942 120.400 -0.734 0.000 2.144 71 D HA -0.141 4.480 4.640 -0.031 0.000 0.200 71 D C 1.971 177.986 176.300 -0.475 0.000 0.978 71 D CA 1.221 54.694 54.000 -0.878 0.000 0.833 71 D CB -0.229 39.937 40.800 -1.057 0.000 0.961 71 D HN 0.322 nan 8.370 nan 0.000 0.470 72 Y N 1.180 121.224 120.300 -0.428 0.000 2.224 72 Y HA -0.018 4.517 4.550 -0.025 0.000 0.289 72 Y C 2.473 178.283 175.900 -0.151 0.000 1.146 72 Y CA 0.240 58.190 58.100 -0.250 0.000 1.182 72 Y CB -1.173 37.111 38.460 -0.293 0.000 0.983 72 Y HN -0.090 nan 8.280 nan 0.000 0.524 73 A N 0.075 122.863 122.820 -0.053 0.000 1.883 73 A HA -0.182 4.119 4.320 -0.031 0.000 0.217 73 A C 2.008 179.666 177.584 0.122 0.000 1.186 73 A CA 1.694 53.752 52.037 0.036 0.000 0.624 73 A CB -1.251 17.743 19.000 -0.010 0.000 0.822 73 A HN 0.301 nan 8.150 nan 0.000 0.444 74 F N -0.232 119.773 119.950 0.092 0.000 2.171 74 F HA -0.132 4.351 4.527 -0.075 0.000 0.300 74 F C 2.506 178.416 175.800 0.183 0.000 1.090 74 F CA 1.401 59.474 58.000 0.123 0.000 1.293 74 F CB -1.153 37.913 39.000 0.109 0.000 1.013 74 F HN 0.297 nan 8.300 nan 0.000 0.486 75 Q N -0.361 119.648 119.800 0.350 0.000 2.084 75 Q HA -0.243 4.079 4.340 -0.031 0.000 0.202 75 Q C 2.181 178.286 176.000 0.175 0.000 0.978 75 Q CA 1.655 57.631 55.803 0.287 0.000 0.844 75 Q CB -0.873 28.023 28.738 0.264 0.000 0.898 75 Q HN 0.510 nan 8.270 nan 0.000 0.426 76 Y N -0.424 119.917 120.300 0.067 0.000 2.128 76 Y HA -0.228 4.301 4.550 -0.035 0.000 0.284 76 Y C 1.852 177.757 175.900 0.009 0.000 1.154 76 Y CA 1.898 60.007 58.100 0.015 0.000 1.149 76 Y CB -0.430 38.033 38.460 0.006 0.000 0.976 76 Y HN 0.003 nan 8.280 nan 0.000 0.505 77 V N 1.052 120.951 119.914 -0.025 0.000 2.343 77 V HA -0.345 3.756 4.120 -0.031 0.000 0.247 77 V C 2.463 178.466 176.094 -0.152 0.000 1.051 77 V CA 2.290 64.508 62.300 -0.137 0.000 1.036 77 V CB -0.890 30.997 31.823 0.106 0.000 0.654 77 V HN 0.540 nan 8.190 nan 0.000 0.451 78 Q N -0.096 119.684 119.800 -0.033 0.000 2.020 78 Q HA -0.257 4.065 4.340 -0.031 0.000 0.202 78 Q C 1.996 177.938 176.000 -0.096 0.000 0.982 78 Q CA 2.167 57.952 55.803 -0.030 0.000 0.838 78 Q CB -0.140 28.621 28.738 0.039 0.000 0.899 78 Q HN 0.615 nan 8.270 nan 0.000 0.423 79 D N 0.037 120.365 120.400 -0.119 0.000 2.144 79 D HA -0.140 4.482 4.640 -0.031 0.000 0.199 79 D C 1.479 177.651 176.300 -0.214 0.000 0.984 79 D CA 1.213 55.135 54.000 -0.131 0.000 0.834 79 D CB -0.373 40.367 40.800 -0.099 0.000 0.955 79 D HN 0.289 nan 8.370 nan 0.000 0.465 80 N N -0.381 118.068 118.700 -0.417 0.000 2.416 80 N HA -0.025 4.697 4.740 -0.031 0.000 0.177 80 N C 1.046 176.356 175.510 -0.334 0.000 1.036 80 N CA 1.219 53.953 53.050 -0.527 0.000 0.901 80 N CB 0.211 38.005 38.487 -1.156 0.000 0.976 80 N HN 0.143 nan 8.380 nan 0.000 0.444 81 G N -1.661 107.001 108.800 -0.230 0.000 2.160 81 G HA2 -0.047 3.894 3.960 -0.031 0.000 0.251 81 G HA3 -0.047 3.894 3.960 -0.031 0.000 0.251 81 G C 0.300 175.172 174.900 -0.047 0.000 1.008 81 G CA 0.493 45.532 45.100 -0.101 0.000 0.724 81 G HN 0.849 nan 8.290 nan 0.000 0.514 82 G N -1.899 106.831 108.800 -0.117 0.000 2.316 82 G HA2 0.620 4.561 3.960 -0.031 0.000 0.296 82 G HA3 0.620 4.561 3.960 -0.031 0.000 0.296 82 G C -1.916 173.006 174.900 0.037 0.000 1.399 82 G CA 0.001 45.131 45.100 0.051 0.000 0.833 82 G HN 1.521 nan 8.290 nan 0.000 0.565 83 L N 0.352 121.723 121.223 0.248 0.000 2.526 83 L HA 0.616 4.938 4.340 -0.031 0.000 0.263 83 L C -1.208 175.863 176.870 0.335 0.000 0.943 83 L CA -0.676 54.347 54.840 0.305 0.000 0.859 83 L CB 2.139 44.313 42.059 0.192 0.000 1.313 83 L HN 0.571 nan 8.230 nan 0.000 0.406 84 D N 1.666 122.299 120.400 0.390 0.000 2.357 84 D HA 0.310 4.931 4.640 -0.031 0.000 0.242 84 D C 0.029 176.440 176.300 0.186 0.000 1.153 84 D CA 0.223 54.401 54.000 0.298 0.000 0.918 84 D CB 1.295 42.327 40.800 0.387 0.000 1.181 84 D HN 0.646 nan 8.370 nan 0.000 0.435 85 S N 0.390 116.191 115.700 0.168 0.000 2.579 85 S HA -0.006 4.446 4.470 -0.031 0.000 0.275 85 S C 1.174 175.829 174.600 0.092 0.000 1.345 85 S CA -0.499 57.768 58.200 0.111 0.000 1.031 85 S CB 1.414 64.677 63.200 0.106 0.000 0.892 85 S HN 0.444 nan 8.310 nan 0.000 0.529 86 E N 0.973 121.207 120.200 0.056 0.000 2.085 86 E HA -0.239 4.093 4.350 -0.031 0.000 0.194 86 E C 1.902 178.541 176.600 0.065 0.000 0.994 86 E CA 2.011 58.441 56.400 0.051 0.000 0.801 86 E CB -0.310 29.409 29.700 0.031 0.000 0.743 86 E HN 0.885 nan 8.360 nan 0.000 0.453 87 E N -0.420 119.808 120.200 0.047 0.000 2.077 87 E HA -0.205 4.127 4.350 -0.031 0.000 0.193 87 E C 1.881 178.466 176.600 -0.024 0.000 0.989 87 E CA 1.620 58.032 56.400 0.020 0.000 0.800 87 E CB -0.197 29.513 29.700 0.017 0.000 0.746 87 E HN 0.362 nan 8.360 nan 0.000 0.452 88 S N -1.023 114.651 115.700 -0.044 0.000 2.461 88 S HA -0.123 4.328 4.470 -0.031 0.000 0.228 88 S C 0.612 175.176 174.600 -0.060 0.000 1.005 88 S CA 0.177 58.259 58.200 -0.197 0.000 0.942 88 S CB 0.113 63.144 63.200 -0.282 0.000 0.776 88 S HN 0.381 nan 8.310 nan 0.000 0.514 89 Y N 2.937 123.198 120.300 -0.064 0.000 2.513 89 Y HA 0.496 5.033 4.550 -0.022 0.000 0.341 89 Y C -2.979 172.928 175.900 0.012 0.000 1.075 89 Y CA -3.492 54.597 58.100 -0.018 0.000 1.190 89 Y CB 0.943 39.419 38.460 0.027 0.000 1.111 89 Y HN 0.127 nan 8.280 nan 0.000 0.644 90 P HA 0.053 nan 4.420 nan 0.000 0.274 90 P C -0.859 176.570 177.300 0.214 0.000 1.246 90 P CA -0.060 63.146 63.100 0.177 0.000 0.795 90 P CB 1.286 33.048 31.700 0.104 0.000 1.006 91 Y N 1.264 121.602 120.300 0.065 0.000 2.335 91 Y HA 0.111 4.655 4.550 -0.011 0.000 0.331 91 Y C 1.238 177.180 175.900 0.071 0.000 1.094 91 Y CA 0.380 58.515 58.100 0.059 0.000 1.253 91 Y CB 0.649 39.161 38.460 0.086 0.000 1.203 91 Y HN 0.303 nan 8.280 nan 0.000 0.508 92 E N 4.148 124.020 120.200 -0.547 0.000 2.539 92 E HA 0.213 4.545 4.350 -0.031 0.000 0.215 92 E C 0.998 177.293 176.600 -0.509 0.000 0.965 92 E CA 0.558 56.730 56.400 -0.380 0.000 1.019 92 E CB 0.358 29.954 29.700 -0.174 0.000 1.059 92 E HN 0.769 nan 8.360 nan 0.000 0.496 93 A N 0.879 123.067 122.820 -1.053 0.000 2.860 93 A HA -0.184 4.118 4.320 -0.031 0.000 0.267 93 A C 0.544 178.000 177.584 -0.213 0.000 1.421 93 A CA 1.602 53.302 52.037 -0.561 0.000 0.831 93 A CB -2.125 16.760 19.000 -0.192 0.000 1.041 93 A HN 0.215 nan 8.150 nan 0.000 0.623 94 T N -1.522 112.910 114.554 -0.202 0.000 2.885 94 T HA 0.465 4.796 4.350 -0.031 0.000 0.322 94 T C -0.915 173.756 174.700 -0.048 0.000 1.387 94 T CA 0.229 62.282 62.100 -0.078 0.000 1.041 94 T CB 1.401 70.233 68.868 -0.061 0.000 1.287 94 T HN 0.764 nan 8.240 nan 0.000 0.491 95 E N 2.135 122.335 120.200 0.000 0.000 2.338 95 E HA 0.363 4.695 4.350 -0.031 0.000 0.272 95 E C -0.373 176.239 176.600 0.020 0.000 1.029 95 E CA -0.000 56.414 56.400 0.024 0.000 0.872 95 E CB 0.578 30.306 29.700 0.047 0.000 1.015 95 E HN 0.552 nan 8.360 nan 0.000 0.417 96 E N 1.615 121.838 120.200 0.038 0.000 2.423 96 E HA 0.242 4.573 4.350 -0.031 0.000 0.269 96 E C -0.893 175.744 176.600 0.061 0.000 0.948 96 E CA -0.988 55.437 56.400 0.042 0.000 0.802 96 E CB 1.553 31.279 29.700 0.043 0.000 1.339 96 E HN 0.629 nan 8.360 nan 0.000 0.445 97 S N -0.455 115.277 115.700 0.054 0.000 2.584 97 S HA 0.047 4.499 4.470 -0.031 0.000 0.270 97 S C 0.572 175.235 174.600 0.106 0.000 1.346 97 S CA -0.926 57.312 58.200 0.064 0.000 1.018 97 S CB 0.692 63.919 63.200 0.045 0.000 0.899 97 S HN 0.691 nan 8.310 nan 0.000 0.542 98 C N 2.413 121.787 119.300 0.123 0.000 2.596 98 C HA 0.377 4.818 4.460 -0.031 0.000 0.414 98 C C 0.529 175.626 174.990 0.178 0.000 1.396 98 C CA -0.054 59.081 59.018 0.196 0.000 1.698 98 C CB -1.363 26.484 27.740 0.179 0.000 2.572 98 C HN 0.980 nan 8.230 nan 0.000 0.604 99 K N 4.315 124.849 120.400 0.224 0.000 3.012 99 K HA 0.168 4.469 4.320 -0.031 0.000 0.207 99 K C -0.546 176.117 176.600 0.104 0.000 1.130 99 K CA -0.269 56.035 56.287 0.028 0.000 1.021 99 K CB -0.022 32.339 32.500 -0.232 0.000 0.736 99 K HN 0.759 nan 8.250 nan 0.000 0.448 100 Y N 1.817 122.295 120.300 0.296 0.000 2.810 100 Y HA 0.038 4.569 4.550 -0.032 0.000 0.332 100 Y C -0.177 175.840 175.900 0.195 0.000 1.243 100 Y CA 0.332 58.638 58.100 0.343 0.000 1.537 100 Y CB 0.343 39.002 38.460 0.330 0.000 1.265 100 Y HN 0.155 nan 8.280 nan 0.000 0.572 101 N N 8.314 126.687 118.700 -0.545 0.000 2.448 101 N HA 0.315 5.036 4.740 -0.031 0.000 0.279 101 N C -2.330 172.743 175.510 -0.730 0.000 1.025 101 N CA -2.457 50.326 53.050 -0.445 0.000 0.898 101 N CB 2.010 40.471 38.487 -0.043 0.000 1.303 101 N HN 0.342 nan 8.380 nan 0.000 0.495 102 P HA -0.118 nan 4.420 nan 0.000 0.225 102 P C 0.994 178.171 177.300 -0.206 0.000 1.148 102 P CA 0.876 63.779 63.100 -0.328 0.000 0.779 102 P CB 0.634 32.313 31.700 -0.035 0.000 0.780 103 K N -0.438 119.795 120.400 -0.277 0.000 2.152 103 K HA -0.156 4.146 4.320 -0.031 0.000 0.206 103 K C 0.981 177.285 176.600 -0.495 0.000 1.048 103 K CA 1.331 57.369 56.287 -0.416 0.000 0.933 103 K CB -0.308 31.813 32.500 -0.632 0.000 0.721 103 K HN 0.112 nan 8.250 nan 0.000 0.447 104 Y N 0.021 120.270 120.300 -0.085 0.000 2.555 104 Y HA 0.241 4.772 4.550 -0.032 0.000 0.259 104 Y C 0.347 176.254 175.900 0.012 0.000 1.179 104 Y CA -0.421 57.661 58.100 -0.030 0.000 1.230 104 Y CB 0.536 38.983 38.460 -0.022 0.000 1.146 104 Y HN -0.109 nan 8.280 nan 0.000 0.526 105 S N 0.845 116.601 115.700 0.093 0.000 2.531 105 S HA 0.266 4.717 4.470 -0.031 0.000 0.279 105 S C 0.924 175.600 174.600 0.127 0.000 1.305 105 S CA -0.089 58.211 58.200 0.167 0.000 1.058 105 S CB 0.608 63.937 63.200 0.214 0.000 0.899 105 S HN 0.300 nan 8.310 nan 0.000 0.493 106 V N 2.003 121.998 119.914 0.134 0.000 3.330 106 V HA 0.774 4.876 4.120 -0.031 0.000 0.309 106 V C 0.161 176.304 176.094 0.082 0.000 1.481 106 V CA 0.251 62.608 62.300 0.096 0.000 1.068 106 V CB -0.539 31.342 31.823 0.096 0.000 0.935 106 V HN 0.898 nan 8.190 nan 0.000 0.453 107 A N 0.540 123.418 122.820 0.096 0.000 2.587 107 A HA 0.903 5.204 4.320 -0.031 0.000 0.293 107 A C -1.169 176.458 177.584 0.072 0.000 1.087 107 A CA -0.643 51.440 52.037 0.076 0.000 0.692 107 A CB 1.805 20.855 19.000 0.084 0.000 1.291 107 A HN 0.450 nan 8.150 nan 0.000 0.407 108 N N -0.496 118.233 118.700 0.048 0.000 2.525 108 N HA 0.683 5.405 4.740 -0.031 0.000 0.270 108 N C -1.926 173.601 175.510 0.028 0.000 1.321 108 N CA -0.507 52.562 53.050 0.032 0.000 0.797 108 N CB 2.393 40.891 38.487 0.019 0.000 1.529 108 N HN 0.881 nan 8.380 nan 0.000 0.491 109 D N -1.534 118.881 120.400 0.024 0.000 2.599 109 D HA 0.584 5.205 4.640 -0.031 0.000 0.252 109 D C -1.376 174.932 176.300 0.014 0.000 1.232 109 D CA -0.957 53.054 54.000 0.019 0.000 0.819 109 D CB 1.140 41.956 40.800 0.026 0.000 1.401 109 D HN 0.459 nan 8.370 nan 0.000 0.429 110 A N 0.279 123.100 122.820 0.000 0.000 2.637 110 A HA 0.789 5.090 4.320 -0.031 0.000 0.293 110 A C 0.938 178.504 177.584 -0.030 0.000 1.216 110 A CA 0.500 52.528 52.037 -0.015 0.000 0.956 110 A CB -0.933 18.052 19.000 -0.026 0.000 1.174 110 A HN 1.523 nan 8.150 nan 0.000 0.525 111 G N -0.537 108.272 108.800 0.015 0.000 2.342 111 G HA2 0.348 4.290 3.960 -0.031 0.000 0.220 111 G HA3 0.348 4.290 3.960 -0.031 0.000 0.220 111 G C -0.581 174.350 174.900 0.052 0.000 1.243 111 G CA -0.252 44.840 45.100 -0.014 0.000 1.083 111 G HN 1.573 nan 8.290 nan 0.000 0.500 112 F N -2.555 117.349 119.950 -0.077 0.000 2.711 112 F HA 0.834 5.349 4.527 -0.019 0.000 0.313 112 F C -0.726 174.926 175.800 -0.247 0.000 1.141 112 F CA -1.502 56.387 58.000 -0.185 0.000 0.941 112 F CB 1.543 40.557 39.000 0.024 0.000 1.349 112 F HN 0.648 nan 8.300 nan 0.000 0.464 113 V N 1.487 121.238 119.914 -0.272 0.000 2.487 113 V HA 0.361 4.463 4.120 -0.031 0.000 0.298 113 V C -1.222 174.781 176.094 -0.152 0.000 1.028 113 V CA -0.641 61.442 62.300 -0.361 0.000 0.860 113 V CB 1.593 32.965 31.823 -0.753 0.000 0.991 113 V HN 0.700 nan 8.190 nan 0.000 0.427 114 D N 4.535 124.951 120.400 0.028 0.000 2.249 114 D HA 0.474 5.096 4.640 -0.031 0.000 0.246 114 D C -0.069 176.256 176.300 0.042 0.000 1.114 114 D CA 0.011 54.055 54.000 0.073 0.000 0.854 114 D CB 2.024 42.891 40.800 0.112 0.000 1.132 114 D HN 0.339 nan 8.370 nan 0.000 0.461 115 I N 3.309 123.918 120.570 0.065 0.000 2.472 115 I HA 0.155 4.306 4.170 -0.031 0.000 0.290 115 I C -1.848 174.300 176.117 0.052 0.000 1.016 115 I CA -1.781 59.569 61.300 0.083 0.000 1.348 115 I CB 0.706 38.774 38.000 0.115 0.000 1.417 115 I HN 0.044 nan 8.210 nan 0.000 0.521 116 P HA -0.022 nan 4.420 nan 0.000 0.266 116 P C -0.834 176.485 177.300 0.032 0.000 1.193 116 P CA -0.049 63.074 63.100 0.038 0.000 0.770 116 P CB 0.304 32.029 31.700 0.042 0.000 0.836 117 K N 2.456 122.870 120.400 0.023 0.000 3.006 117 K HA 0.105 4.407 4.320 -0.031 0.000 0.262 117 K C 0.032 176.647 176.600 0.026 0.000 1.289 117 K CA -0.127 56.169 56.287 0.015 0.000 1.245 117 K CB -0.291 32.214 32.500 0.007 0.000 1.614 117 K HN 0.452 nan 8.250 nan 0.000 0.322 118 Q N -2.296 117.526 119.800 0.037 0.000 2.575 118 Q HA 0.225 4.547 4.340 -0.031 0.000 0.290 118 Q C -0.200 175.851 176.000 0.085 0.000 0.963 118 Q CA -0.873 54.966 55.803 0.059 0.000 0.783 118 Q CB 0.642 29.414 28.738 0.057 0.000 1.467 118 Q HN -0.005 nan 8.270 nan 0.000 0.402 119 E N 0.115 120.396 120.200 0.136 0.000 2.285 119 E HA -0.030 4.301 4.350 -0.031 0.000 0.194 119 E C 0.828 177.561 176.600 0.222 0.000 0.997 119 E CA 0.469 57.019 56.400 0.250 0.000 0.845 119 E CB 0.185 30.107 29.700 0.370 0.000 0.782 119 E HN 0.428 nan 8.360 nan 0.000 0.491 120 K N 0.658 121.130 120.400 0.120 0.000 2.057 120 K HA -0.079 4.222 4.320 -0.031 0.000 0.206 120 K C 2.193 178.844 176.600 0.085 0.000 1.050 120 K CA 1.058 57.390 56.287 0.075 0.000 0.935 120 K CB -0.131 32.395 32.500 0.044 0.000 0.715 120 K HN 0.040 nan 8.250 nan 0.000 0.439 121 A N 1.674 124.546 122.820 0.085 0.000 1.898 121 A HA -0.140 4.161 4.320 -0.031 0.000 0.216 121 A C 2.168 179.813 177.584 0.102 0.000 1.181 121 A CA 1.037 53.124 52.037 0.085 0.000 0.620 121 A CB -0.497 18.546 19.000 0.072 0.000 0.819 121 A HN 0.215 nan 8.150 nan 0.000 0.442 122 L N -0.663 120.620 121.223 0.100 0.000 2.046 122 L HA -0.124 4.197 4.340 -0.031 0.000 0.208 122 L C 2.466 179.450 176.870 0.190 0.000 1.077 122 L CA 2.533 57.412 54.840 0.064 0.000 0.747 122 L CB -0.472 41.507 42.059 -0.134 0.000 0.896 122 L HN 0.534 nan 8.230 nan 0.000 0.432 123 M N -0.779 119.004 119.600 0.306 0.000 2.117 123 M HA -0.267 4.194 4.480 -0.031 0.000 0.262 123 M C 2.363 178.747 176.300 0.140 0.000 1.065 123 M CA 2.089 57.500 55.300 0.185 0.000 1.114 123 M CB -0.212 32.296 32.600 -0.153 0.000 1.361 123 M HN 0.305 nan 8.290 nan 0.000 0.408 124 K N 0.047 120.515 120.400 0.114 0.000 2.097 124 K HA -0.153 4.148 4.320 -0.031 0.000 0.206 124 K C 1.746 178.428 176.600 0.136 0.000 1.049 124 K CA 1.497 57.853 56.287 0.115 0.000 0.933 124 K CB -0.182 32.370 32.500 0.088 0.000 0.717 124 K HN 0.443 nan 8.250 nan 0.000 0.442 125 A N 0.629 123.528 122.820 0.133 0.000 1.873 125 A HA -0.085 4.216 4.320 -0.031 0.000 0.215 125 A C 2.229 179.882 177.584 0.113 0.000 1.186 125 A CA 1.520 53.610 52.037 0.088 0.000 0.616 125 A CB -0.640 18.426 19.000 0.111 0.000 0.823 125 A HN 0.162 nan 8.150 nan 0.000 0.442 126 V N -0.028 120.029 119.914 0.237 0.000 2.332 126 V HA -0.280 3.822 4.120 -0.031 0.000 0.248 126 V C 3.015 179.430 176.094 0.533 0.000 1.055 126 V CA 2.077 64.621 62.300 0.407 0.000 1.038 126 V CB -1.207 30.953 31.823 0.562 0.000 0.651 126 V HN 0.614 nan 8.190 nan 0.000 0.450 127 A N 0.324 123.396 122.820 0.419 0.000 1.968 127 A HA -0.154 4.147 4.320 -0.031 0.000 0.217 127 A C 2.380 180.173 177.584 0.349 0.000 1.169 127 A CA 2.204 54.448 52.037 0.346 0.000 0.638 127 A CB -0.589 18.573 19.000 0.270 0.000 0.812 127 A HN 0.638 nan 8.150 nan 0.000 0.446 128 T N -4.954 109.748 114.554 0.247 0.000 3.014 128 T HA 0.239 4.571 4.350 -0.031 0.000 0.250 128 T C 1.355 176.102 174.700 0.079 0.000 1.060 128 T CA 0.946 63.145 62.100 0.166 0.000 1.040 128 T CB 0.372 69.299 68.868 0.098 0.000 0.971 128 T HN 0.018 nan 8.240 nan 0.000 0.497 129 V N 0.512 120.407 119.914 -0.032 0.000 2.743 129 V HA 0.652 4.754 4.120 -0.031 0.000 0.237 129 V C 1.493 177.331 176.094 -0.426 0.000 1.113 129 V CA 0.916 63.048 62.300 -0.280 0.000 1.141 129 V CB 0.101 31.540 31.823 -0.640 0.000 0.873 129 V HN 0.924 nan 8.190 nan 0.000 0.486 130 G N -0.217 108.244 108.800 -0.566 0.000 2.325 130 G HA2 0.089 4.031 3.960 -0.031 0.000 0.285 130 G HA3 0.089 4.031 3.960 -0.031 0.000 0.285 130 G C -3.301 171.224 174.900 -0.626 0.000 1.303 130 G CA -0.776 43.563 45.100 -1.268 0.000 0.970 130 G HN 0.090 nan 8.290 nan 0.000 0.490 131 P HA 0.409 nan 4.420 nan 0.000 0.265 131 P C -0.240 177.059 177.300 -0.002 0.000 1.187 131 P CA 0.067 63.135 63.100 -0.054 0.000 0.766 131 P CB 0.416 32.132 31.700 0.026 0.000 0.820 132 I N 1.609 122.224 120.570 0.075 0.000 2.465 132 I HA 0.183 4.334 4.170 -0.031 0.000 0.291 132 I C 0.351 176.526 176.117 0.097 0.000 1.014 132 I CA -0.564 60.795 61.300 0.097 0.000 1.093 132 I CB 1.473 39.524 38.000 0.084 0.000 1.267 132 I HN 0.174 nan 8.210 nan 0.000 0.431 133 S N 5.277 121.067 115.700 0.151 0.000 2.531 133 S HA 0.489 4.940 4.470 -0.031 0.000 0.279 133 S C 0.102 174.717 174.600 0.026 0.000 1.305 133 S CA -0.484 57.779 58.200 0.105 0.000 1.058 133 S CB 0.876 64.196 63.200 0.199 0.000 0.899 133 S HN 0.511 nan 8.310 nan 0.000 0.493 134 V N -0.176 119.709 119.914 -0.049 0.000 3.114 134 V HA 1.018 5.119 4.120 -0.031 0.000 0.308 134 V C -0.530 175.484 176.094 -0.133 0.000 1.168 134 V CA -1.313 60.929 62.300 -0.098 0.000 1.015 134 V CB 1.566 33.302 31.823 -0.145 0.000 1.050 134 V HN 0.892 nan 8.190 nan 0.000 0.433 135 A N 3.272 126.010 122.820 -0.135 0.000 2.337 135 A HA 0.994 5.296 4.320 -0.031 0.000 0.329 135 A C -0.446 177.052 177.584 -0.143 0.000 1.146 135 A CA -0.633 51.316 52.037 -0.147 0.000 0.800 135 A CB 1.162 20.086 19.000 -0.126 0.000 1.220 135 A HN 1.894 nan 8.150 nan 0.000 0.472 136 I N -1.584 118.892 120.570 -0.156 0.000 2.934 136 I HA 0.583 4.735 4.170 -0.031 0.000 0.306 136 I C -0.986 175.032 176.117 -0.165 0.000 1.110 136 I CA -0.936 60.266 61.300 -0.162 0.000 1.019 136 I CB 2.196 40.077 38.000 -0.198 0.000 1.227 136 I HN 0.451 nan 8.210 nan 0.000 0.434 137 D N 3.553 123.859 120.400 -0.157 0.000 2.374 137 D HA 0.423 5.045 4.640 -0.031 0.000 0.240 137 D C 0.479 176.645 176.300 -0.223 0.000 1.229 137 D CA -0.077 53.844 54.000 -0.133 0.000 0.895 137 D CB 1.332 42.095 40.800 -0.062 0.000 1.046 137 D HN 0.720 nan 8.370 nan 0.000 0.498 138 A N 2.997 125.608 122.820 -0.348 0.000 2.423 138 A HA 0.369 4.671 4.320 -0.031 0.000 0.246 138 A C 1.377 178.825 177.584 -0.227 0.000 1.278 138 A CA -0.059 51.575 52.037 -0.672 0.000 0.903 138 A CB 0.153 18.572 19.000 -0.969 0.000 0.997 138 A HN 0.505 nan 8.150 nan 0.000 0.510 139 G N 0.111 108.813 108.800 -0.162 0.000 3.581 139 G HA2 0.444 4.385 3.960 -0.031 0.000 0.255 139 G HA3 0.444 4.385 3.960 -0.031 0.000 0.255 139 G C -0.359 174.241 174.900 -0.501 0.000 1.121 139 G CA -0.061 44.887 45.100 -0.253 0.000 1.739 139 G HN 0.590 nan 8.290 nan 0.000 0.646 140 H N -1.750 117.356 119.070 0.060 0.000 2.930 140 H HA 0.210 4.746 4.556 -0.034 0.000 0.371 140 H C 0.797 176.168 175.328 0.071 0.000 1.169 140 H CA -0.737 55.360 56.048 0.082 0.000 1.157 140 H CB 2.109 31.961 29.762 0.150 0.000 1.789 140 H HN 0.178 nan 8.280 nan 0.000 0.547 141 E N 1.186 121.417 120.200 0.051 0.000 2.130 141 E HA -0.228 4.103 4.350 -0.031 0.000 0.196 141 E C 1.537 177.992 176.600 -0.242 0.000 0.998 141 E CA 1.918 58.154 56.400 -0.273 0.000 0.806 141 E CB 0.177 29.692 29.700 -0.309 0.000 0.738 141 E HN 0.666 nan 8.360 nan 0.000 0.459 142 S N -0.201 115.581 115.700 0.136 0.000 2.400 142 S HA -0.210 4.241 4.470 -0.031 0.000 0.232 142 S C 1.850 176.771 174.600 0.534 0.000 1.025 142 S CA 1.095 59.503 58.200 0.346 0.000 0.993 142 S CB -0.630 62.814 63.200 0.407 0.000 0.808 142 S HN 0.431 nan 8.310 nan 0.000 0.478 143 F N 2.282 122.444 119.950 0.353 0.000 2.163 143 F HA 0.227 4.726 4.527 -0.046 0.000 0.297 143 F C 1.995 178.099 175.800 0.506 0.000 1.094 143 F CA 0.801 58.922 58.000 0.202 0.000 1.290 143 F CB -0.308 38.706 39.000 0.024 0.000 1.017 143 F HN 0.108 nan 8.300 nan 0.000 0.483 144 L N -0.933 120.562 121.223 0.453 0.000 2.042 144 L HA -0.239 4.082 4.340 -0.031 0.000 0.210 144 L C 1.815 179.056 176.870 0.620 0.000 1.076 144 L CA 1.108 56.239 54.840 0.484 0.000 0.749 144 L CB -0.759 41.347 42.059 0.077 0.000 0.893 144 L HN 0.104 nan 8.230 nan 0.000 0.432 145 F N -1.956 118.176 119.950 0.302 0.000 2.765 145 F HA 0.118 4.627 4.527 -0.031 0.000 0.302 145 F C 0.904 176.734 175.800 0.050 0.000 1.111 145 F CA -1.619 56.473 58.000 0.154 0.000 1.359 145 F CB -1.490 37.588 39.000 0.129 0.000 1.097 145 F HN -0.056 nan 8.300 nan 0.000 0.577 146 Y N 2.547 122.887 120.300 0.067 0.000 2.702 146 Y HA 0.073 4.609 4.550 -0.023 0.000 0.336 146 Y C 1.138 176.829 175.900 -0.347 0.000 1.235 146 Y CA 0.460 58.474 58.100 -0.143 0.000 1.492 146 Y CB 0.571 38.826 38.460 -0.341 0.000 1.308 146 Y HN -0.102 nan 8.280 nan 0.000 0.589 147 K N 2.929 122.671 120.400 -1.097 0.000 2.585 147 K HA 0.213 4.515 4.320 -0.031 0.000 0.210 147 K C -0.624 175.395 176.600 -0.968 0.000 1.504 147 K CA 0.253 56.000 56.287 -0.899 0.000 1.029 147 K CB 0.853 33.093 32.500 -0.434 0.000 1.332 147 K HN 0.665 nan 8.250 nan 0.000 0.569 148 E N -0.417 119.170 120.200 -1.021 0.000 2.437 148 E HA 0.509 4.841 4.350 -0.031 0.000 0.280 148 E C -0.060 176.383 176.600 -0.262 0.000 1.044 148 E CA -0.224 55.856 56.400 -0.533 0.000 0.826 148 E CB 1.749 31.286 29.700 -0.271 0.000 1.358 148 E HN 0.145 nan 8.360 nan 0.000 0.459 149 G N 0.266 109.050 108.800 -0.026 0.000 2.698 149 G HA2 -0.195 3.747 3.960 -0.031 0.000 0.225 149 G HA3 -0.195 3.747 3.960 -0.031 0.000 0.225 149 G C -0.664 174.371 174.900 0.224 0.000 1.345 149 G CA -0.443 44.699 45.100 0.071 0.000 0.871 149 G HN 0.392 nan 8.290 nan 0.000 0.540 150 I N 0.744 121.428 120.570 0.191 0.000 2.297 150 I HA 0.273 4.425 4.170 -0.031 0.000 0.291 150 I C 0.246 176.564 176.117 0.334 0.000 1.033 150 I CA -0.590 60.851 61.300 0.236 0.000 1.253 150 I CB 1.141 39.258 38.000 0.195 0.000 1.396 150 I HN 0.524 nan 8.210 nan 0.000 0.476 151 Y N 7.985 128.431 120.300 0.244 0.000 2.569 151 Y HA 0.189 4.725 4.550 -0.023 0.000 0.332 151 Y C -1.081 175.014 175.900 0.325 0.000 1.120 151 Y CA 0.073 58.328 58.100 0.259 0.000 1.416 151 Y CB 0.269 38.792 38.460 0.105 0.000 1.210 151 Y HN 0.421 nan 8.280 nan 0.000 0.528 152 F N 6.428 126.147 119.950 -0.385 0.000 2.585 152 F HA 0.367 4.876 4.527 -0.030 0.000 0.319 152 F C -1.564 174.004 175.800 -0.387 0.000 1.165 152 F CA -0.756 57.034 58.000 -0.351 0.000 0.949 152 F CB 1.204 40.035 39.000 -0.283 0.000 1.218 152 F HN 0.486 nan 8.300 nan 0.000 0.453 153 E N 8.299 128.172 120.200 -0.545 0.000 2.182 153 E HA 0.504 4.835 4.350 -0.031 0.000 0.258 153 E C -2.469 173.904 176.600 -0.378 0.000 0.879 153 E CA -2.687 53.447 56.400 -0.444 0.000 0.754 153 E CB 1.913 31.312 29.700 -0.500 0.000 1.162 153 E HN 0.276 nan 8.360 nan 0.000 0.419 154 P HA -0.130 nan 4.420 nan 0.000 0.217 154 P C 0.249 177.480 177.300 -0.114 0.000 1.151 154 P CA 1.280 64.347 63.100 -0.055 0.000 0.849 154 P CB 0.305 32.038 31.700 0.055 0.000 0.787 155 D N -2.253 118.026 120.400 -0.202 0.000 2.319 155 D HA -0.004 4.618 4.640 -0.031 0.000 0.230 155 D C -0.254 175.931 176.300 -0.191 0.000 1.094 155 D CA -0.184 53.730 54.000 -0.144 0.000 0.856 155 D CB -0.610 40.173 40.800 -0.028 0.000 0.915 155 D HN 0.012 nan 8.370 nan 0.000 0.517 156 c N 0.265 118.657 118.600 -0.346 0.000 2.662 156 c HA 0.420 4.972 4.570 -0.031 0.000 0.420 156 c C 0.563 174.538 174.090 -0.191 0.000 1.314 156 c CA -0.329 55.823 56.329 -0.296 0.000 1.963 156 c CB -0.028 42.104 42.510 -0.630 0.000 2.686 156 c HN 0.328 nan 8.230 nan 0.000 0.609 157 S N 2.152 117.795 115.700 -0.095 0.000 2.525 157 S HA 0.322 4.773 4.470 -0.031 0.000 0.290 157 S C 0.689 175.230 174.600 -0.098 0.000 1.152 157 S CA -0.461 57.695 58.200 -0.073 0.000 1.072 157 S CB 1.298 64.479 63.200 -0.031 0.000 1.027 157 S HN 0.814 nan 8.310 nan 0.000 0.500 158 S N 2.787 118.445 115.700 -0.070 0.000 2.575 158 S HA 0.160 4.612 4.470 -0.031 0.000 0.215 158 S C 0.764 175.339 174.600 -0.043 0.000 0.966 158 S CA -0.151 58.017 58.200 -0.054 0.000 0.911 158 S CB -0.004 63.182 63.200 -0.022 0.000 0.780 158 S HN 0.724 nan 8.310 nan 0.000 0.514 159 E N 1.053 121.228 120.200 -0.042 0.000 2.441 159 E HA 0.041 4.373 4.350 -0.031 0.000 0.212 159 E C -0.075 176.498 176.600 -0.045 0.000 0.840 159 E CA 0.395 56.772 56.400 -0.038 0.000 1.143 159 E CB -0.160 29.524 29.700 -0.027 0.000 1.153 159 E HN 0.515 nan 8.360 nan 0.000 0.539 160 D N 0.897 121.270 120.400 -0.047 0.000 3.179 160 D HA 0.168 4.790 4.640 -0.031 0.000 0.267 160 D C -0.112 176.152 176.300 -0.060 0.000 1.348 160 D CA -0.386 53.585 54.000 -0.049 0.000 0.897 160 D CB -0.477 40.298 40.800 -0.041 0.000 1.062 160 D HN -0.201 nan 8.370 nan 0.000 0.494 161 M N 1.218 120.777 119.600 -0.069 0.000 2.238 161 M HA 0.185 4.646 4.480 -0.031 0.000 0.347 161 M C 0.718 176.978 176.300 -0.067 0.000 1.173 161 M CA 0.103 55.355 55.300 -0.079 0.000 1.147 161 M CB 0.958 33.504 32.600 -0.090 0.000 1.547 161 M HN 0.122 nan 8.290 nan 0.000 0.455 162 D N -1.170 119.197 120.400 -0.056 0.000 2.520 162 D HA 0.101 4.723 4.640 -0.031 0.000 0.223 162 D C -0.493 175.842 176.300 0.060 0.000 1.186 162 D CA 0.022 54.011 54.000 -0.018 0.000 0.821 162 D CB 0.007 40.788 40.800 -0.033 0.000 1.072 162 D HN 0.587 nan 8.370 nan 0.000 0.518 163 H N -0.078 118.917 119.070 -0.124 0.000 2.934 163 H HA 0.608 5.180 4.556 0.028 0.000 0.340 163 H C -0.529 174.711 175.328 -0.147 0.000 1.008 163 H CA -0.614 55.355 56.048 -0.132 0.000 1.317 163 H CB 1.810 31.437 29.762 -0.225 0.000 1.670 163 H HN 0.037 nan 8.280 nan 0.000 0.516 164 G N 3.460 112.000 108.800 -0.433 0.000 2.353 164 G HA2 0.541 4.482 3.960 -0.031 0.000 0.284 164 G HA3 0.541 4.482 3.960 -0.031 0.000 0.284 164 G C -0.519 174.051 174.900 -0.550 0.000 1.172 164 G CA 0.178 45.060 45.100 -0.363 0.000 0.854 164 G HN 0.729 nan 8.290 nan 0.000 0.485 165 V N 0.276 119.970 119.914 -0.366 0.000 3.076 165 V HA 0.854 4.955 4.120 -0.031 0.000 0.311 165 V C -1.254 174.755 176.094 -0.142 0.000 1.346 165 V CA -1.315 60.800 62.300 -0.308 0.000 1.056 165 V CB 1.652 33.288 31.823 -0.311 0.000 1.093 165 V HN 0.722 nan 8.190 nan 0.000 0.468 166 L N 0.611 121.784 121.223 -0.083 0.000 2.409 166 L HA 0.778 5.100 4.340 -0.031 0.000 0.272 166 L C -0.798 176.115 176.870 0.071 0.000 0.980 166 L CA -0.342 54.501 54.840 0.005 0.000 0.826 166 L CB 1.856 43.931 42.059 0.027 0.000 1.268 166 L HN 0.645 nan 8.230 nan 0.000 0.407 167 V N 5.883 125.853 119.914 0.093 0.000 2.408 167 V HA 0.198 4.299 4.120 -0.031 0.000 0.267 167 V C 0.859 177.116 176.094 0.273 0.000 1.047 167 V CA 0.142 62.553 62.300 0.185 0.000 0.937 167 V CB 1.300 33.188 31.823 0.110 0.000 0.999 167 V HN 0.679 nan 8.190 nan 0.000 0.472 168 V N 2.120 122.245 119.914 0.351 0.000 3.578 168 V HA 0.826 4.928 4.120 -0.031 0.000 0.290 168 V C 0.629 176.960 176.094 0.395 0.000 1.376 168 V CA 0.764 63.305 62.300 0.402 0.000 1.083 168 V CB -0.149 31.905 31.823 0.386 0.000 0.911 168 V HN 1.019 nan 8.190 nan 0.000 0.433 169 G N -0.055 108.966 108.800 0.368 0.000 2.323 169 G HA2 0.511 4.453 3.960 -0.031 0.000 0.291 169 G HA3 0.511 4.453 3.960 -0.031 0.000 0.291 169 G C -1.500 173.589 174.900 0.315 0.000 1.278 169 G CA -0.057 45.146 45.100 0.171 0.000 0.860 169 G HN 1.209 nan 8.290 nan 0.000 0.504 170 Y N -2.664 117.638 120.300 0.003 0.000 2.741 170 Y HA 0.849 5.376 4.550 -0.039 0.000 0.339 170 Y C 0.220 175.830 175.900 -0.483 0.000 1.226 170 Y CA -0.371 57.584 58.100 -0.241 0.000 1.072 170 Y CB 0.981 39.228 38.460 -0.355 0.000 1.331 170 Y HN 2.048 nan 8.280 nan 0.000 0.453 171 G N 0.384 108.749 108.800 -0.726 0.000 2.393 171 G HA2 0.517 4.459 3.960 -0.031 0.000 0.264 171 G HA3 0.517 4.459 3.960 -0.031 0.000 0.264 171 G C -2.146 172.413 174.900 -0.569 0.000 1.221 171 G CA -0.320 44.417 45.100 -0.605 0.000 0.912 171 G HN 1.336 nan 8.290 nan 0.000 0.483 172 F N -0.855 118.905 119.950 -0.316 0.000 2.626 172 F HA 0.906 5.414 4.527 -0.032 0.000 0.311 172 F C -0.811 175.097 175.800 0.179 0.000 1.088 172 F CA -1.225 56.753 58.000 -0.037 0.000 0.949 172 F CB 1.603 40.569 39.000 -0.056 0.000 1.322 172 F HN 0.543 nan 8.300 nan 0.000 0.461 173 E N 0.768 121.138 120.200 0.283 0.000 2.299 173 E HA 0.560 4.892 4.350 -0.031 0.000 0.265 173 E C -0.645 176.088 176.600 0.221 0.000 0.911 173 E CA -1.088 55.399 56.400 0.146 0.000 0.789 173 E CB 1.997 31.767 29.700 0.117 0.000 1.246 173 E HN 0.966 nan 8.360 nan 0.000 0.427 174 S N -0.196 115.586 115.700 0.137 0.000 3.513 174 S HA -0.170 4.282 4.470 -0.031 0.000 0.636 174 S C -0.395 174.325 174.600 0.200 0.000 2.452 174 S CA 0.559 58.836 58.200 0.128 0.000 2.644 174 S CB -0.947 62.306 63.200 0.088 0.000 0.331 174 S HN 0.619 nan 8.310 nan 0.000 1.787 175 T N 2.196 116.820 114.554 0.117 0.000 2.908 175 T HA 0.111 4.442 4.350 -0.031 0.000 0.301 175 T C 1.421 176.150 174.700 0.048 0.000 1.019 175 T CA 0.825 62.977 62.100 0.086 0.000 1.152 175 T CB 0.649 69.536 68.868 0.031 0.000 0.966 175 T HN 0.602 nan 8.240 nan 0.000 0.540 176 E N 2.407 122.577 120.200 -0.050 0.000 2.118 176 E HA -0.193 4.138 4.350 -0.031 0.000 0.195 176 E C 2.073 178.522 176.600 -0.253 0.000 0.992 176 E CA 1.511 57.676 56.400 -0.392 0.000 0.804 176 E CB -0.045 29.288 29.700 -0.612 0.000 0.741 176 E HN 0.776 nan 8.360 nan 0.000 0.458 177 S N 0.129 115.743 115.700 -0.143 0.000 2.515 177 S HA -0.095 4.357 4.470 -0.031 0.000 0.231 177 S C 1.125 175.679 174.600 -0.077 0.000 0.987 177 S CA 0.880 59.016 58.200 -0.108 0.000 0.936 177 S CB 0.054 63.209 63.200 -0.075 0.000 0.766 177 S HN 0.198 nan 8.310 nan 0.000 0.528 178 D N 2.021 122.387 120.400 -0.056 0.000 2.363 178 D HA 0.069 4.690 4.640 -0.031 0.000 0.220 178 D C 0.085 176.362 176.300 -0.039 0.000 0.994 178 D CA 0.192 54.171 54.000 -0.035 0.000 0.890 178 D CB -0.760 40.036 40.800 -0.008 0.000 0.906 178 D HN 0.599 nan 8.370 nan 0.000 0.530 179 N N 0.397 119.060 118.700 -0.061 0.000 2.740 179 N HA -0.239 4.482 4.740 -0.031 0.000 0.248 179 N C -0.478 175.025 175.510 -0.012 0.000 1.062 179 N CA 0.124 53.139 53.050 -0.060 0.000 0.704 179 N CB -1.329 37.119 38.487 -0.064 0.000 0.968 179 N HN 0.045 nan 8.380 nan 0.000 0.547 180 N N 1.297 120.023 118.700 0.044 0.000 3.034 180 N HA 0.158 4.879 4.740 -0.031 0.000 0.265 180 N C -0.935 174.677 175.510 0.170 0.000 1.166 180 N CA 0.022 53.127 53.050 0.091 0.000 1.081 180 N CB 0.402 38.951 38.487 0.104 0.000 1.378 180 N HN 0.210 nan 8.380 nan 0.000 0.520 181 K N 1.623 122.085 120.400 0.103 0.000 2.156 181 K HA 0.389 4.691 4.320 -0.031 0.000 0.250 181 K C -1.006 175.651 176.600 0.095 0.000 0.955 181 K CA -0.844 55.471 56.287 0.047 0.000 0.855 181 K CB 1.471 33.916 32.500 -0.092 0.000 1.101 181 K HN 0.390 nan 8.250 nan 0.000 0.434 182 Y N -2.050 118.226 120.300 -0.041 0.000 2.588 182 Y HA 0.533 5.060 4.550 -0.038 0.000 0.343 182 Y C -1.673 174.170 175.900 -0.096 0.000 1.065 182 Y CA -1.613 56.482 58.100 -0.009 0.000 1.038 182 Y CB 0.674 39.200 38.460 0.109 0.000 1.297 182 Y HN 0.513 nan 8.280 nan 0.000 0.467 183 W N 3.082 124.606 121.300 0.373 0.000 2.365 183 W HA 0.574 5.230 4.660 -0.008 0.000 0.316 183 W C -0.943 175.854 176.519 0.463 0.000 1.164 183 W CA -0.776 56.772 57.345 0.338 0.000 1.204 183 W CB 1.615 31.226 29.460 0.252 0.000 1.213 183 W HN 0.497 nan 8.180 nan 0.000 0.539 184 L N 4.881 126.501 121.223 0.662 0.000 2.257 184 L HA 0.570 4.891 4.340 -0.031 0.000 0.290 184 L C -0.794 176.363 176.870 0.478 0.000 1.044 184 L CA -0.499 54.662 54.840 0.536 0.000 0.810 184 L CB 0.510 42.825 42.059 0.428 0.000 1.193 184 L HN 0.199 nan 8.230 nan 0.000 0.425 185 V N 5.541 125.716 119.914 0.436 0.000 2.487 185 V HA 0.401 4.502 4.120 -0.031 0.000 0.298 185 V C -0.054 176.132 176.094 0.153 0.000 1.028 185 V CA -0.921 61.549 62.300 0.282 0.000 0.860 185 V CB 1.646 33.593 31.823 0.207 0.000 0.991 185 V HN 0.677 nan 8.190 nan 0.000 0.427 186 K N 3.953 124.319 120.400 -0.057 0.000 2.276 186 K HA 0.314 4.615 4.320 -0.031 0.000 0.285 186 K C -0.235 176.165 176.600 -0.333 0.000 1.062 186 K CA -0.324 55.636 56.287 -0.544 0.000 0.918 186 K CB 0.659 32.950 32.500 -0.348 0.000 1.055 186 K HN 0.707 nan 8.250 nan 0.000 0.477 187 N N 0.665 119.148 118.700 -0.362 0.000 2.491 187 N HA 0.200 4.922 4.740 -0.031 0.000 0.279 187 N C -0.695 174.593 175.510 -0.370 0.000 1.236 187 N CA -0.482 52.319 53.050 -0.415 0.000 0.982 187 N CB 1.397 39.502 38.487 -0.637 0.000 1.194 187 N HN 0.520 nan 8.380 nan 0.000 0.582 188 S N -0.415 115.015 115.700 -0.451 0.000 2.668 188 S HA 0.285 4.737 4.470 -0.031 0.000 0.244 188 S C -0.547 173.949 174.600 -0.174 0.000 1.140 188 S CA -0.667 57.294 58.200 -0.400 0.000 1.134 188 S CB -0.528 62.288 63.200 -0.639 0.000 0.954 188 S HN 0.531 nan 8.310 nan 0.000 0.490 189 W N 2.139 123.260 121.300 -0.298 0.000 2.926 189 W HA 0.611 5.277 4.660 0.010 0.000 0.419 189 W C 1.092 177.565 176.519 -0.076 0.000 0.993 189 W CA -0.550 56.646 57.345 -0.248 0.000 2.025 189 W CB -0.319 28.888 29.460 -0.421 0.000 1.152 189 W HN 0.746 nan 8.180 nan 0.000 0.659 190 G N 1.696 110.570 108.800 0.124 0.000 2.814 190 G HA2 -0.298 3.643 3.960 -0.031 0.000 0.677 190 G HA3 -0.298 3.643 3.960 -0.031 0.000 0.677 190 G C 0.797 175.811 174.900 0.189 0.000 1.429 190 G CA -0.037 45.137 45.100 0.124 0.000 0.868 190 G HN 0.357 nan 8.290 nan 0.000 0.553 191 E N -0.400 119.889 120.200 0.149 0.000 2.427 191 E HA 0.034 4.365 4.350 -0.031 0.000 0.196 191 E C 1.553 178.245 176.600 0.153 0.000 1.028 191 E CA 1.433 57.928 56.400 0.157 0.000 0.864 191 E CB 0.019 29.792 29.700 0.122 0.000 0.813 191 E HN 0.582 nan 8.360 nan 0.000 0.514 192 E N 0.361 120.655 120.200 0.156 0.000 2.358 192 E HA -0.006 4.325 4.350 -0.031 0.000 0.195 192 E C -0.270 176.431 176.600 0.169 0.000 1.010 192 E CA 0.403 56.879 56.400 0.126 0.000 0.856 192 E CB -0.125 29.636 29.700 0.102 0.000 0.795 192 E HN 0.373 nan 8.360 nan 0.000 0.504 193 W N 1.470 122.825 121.300 0.091 0.000 2.261 193 W HA 0.419 5.064 4.660 -0.024 0.000 0.323 193 W C 1.182 177.765 176.519 0.108 0.000 1.243 193 W CA 0.946 58.367 57.345 0.126 0.000 1.210 193 W CB 0.376 29.975 29.460 0.231 0.000 1.149 193 W HN 0.266 nan 8.180 nan 0.000 0.562 194 G N 4.326 112.505 108.800 -1.035 0.000 2.564 194 G HA2 -0.368 3.574 3.960 -0.031 0.000 0.273 194 G HA3 -0.368 3.574 3.960 -0.031 0.000 0.273 194 G C -0.229 174.452 174.900 -0.365 0.000 1.242 194 G CA 0.233 44.746 45.100 -0.979 0.000 0.951 194 G HN 1.023 nan 8.290 nan 0.000 0.564 195 M N 2.152 121.671 119.600 -0.136 0.000 2.852 195 M HA 0.473 4.934 4.480 -0.031 0.000 0.321 195 M C 1.299 177.662 176.300 0.106 0.000 1.337 195 M CA 1.087 56.373 55.300 -0.024 0.000 1.406 195 M CB -0.845 31.778 32.600 0.038 0.000 1.152 195 M HN 2.519 nan 8.290 nan 0.000 0.508 196 G N 2.281 111.129 108.800 0.080 0.000 2.258 196 G HA2 -0.245 3.696 3.960 -0.031 0.000 0.274 196 G HA3 -0.245 3.696 3.960 -0.031 0.000 0.274 196 G C 0.758 175.819 174.900 0.268 0.000 1.021 196 G CA 0.366 45.561 45.100 0.158 0.000 0.798 196 G HN 1.588 nan 8.290 nan 0.000 0.507 197 G N -2.928 106.029 108.800 0.262 0.000 2.175 197 G HA2 -0.219 3.722 3.960 -0.031 0.000 0.244 197 G HA3 -0.219 3.722 3.960 -0.031 0.000 0.244 197 G C 0.263 175.293 174.900 0.216 0.000 0.982 197 G CA 0.686 45.974 45.100 0.314 0.000 0.641 197 G HN 1.199 nan 8.290 nan 0.000 0.527 198 Y N -0.952 119.482 120.300 0.224 0.000 2.496 198 Y HA 0.721 5.266 4.550 -0.010 0.000 0.331 198 Y C 0.401 176.397 175.900 0.160 0.000 1.140 198 Y CA -0.541 57.681 58.100 0.202 0.000 1.166 198 Y CB 2.234 40.770 38.460 0.127 0.000 1.249 198 Y HN 0.346 nan 8.280 nan 0.000 0.479 199 V N 2.628 122.702 119.914 0.266 0.000 2.841 199 V HA 0.470 4.571 4.120 -0.031 0.000 0.310 199 V C -1.444 174.712 176.094 0.103 0.000 1.090 199 V CA -1.161 61.116 62.300 -0.038 0.000 0.930 199 V CB 1.882 33.485 31.823 -0.367 0.000 1.014 199 V HN 0.719 nan 8.190 nan 0.000 0.425 200 K N 6.972 127.411 120.400 0.066 0.000 2.262 200 K HA 0.536 4.838 4.320 -0.031 0.000 0.282 200 K C -0.644 176.100 176.600 0.240 0.000 1.066 200 K CA -0.428 55.941 56.287 0.135 0.000 0.901 200 K CB 1.053 33.441 32.500 -0.186 0.000 1.089 200 K HN 0.538 nan 8.250 nan 0.000 0.476 201 M N 2.047 121.889 119.600 0.404 0.000 2.363 201 M HA 0.273 4.734 4.480 -0.031 0.000 0.343 201 M C 0.172 176.787 176.300 0.524 0.000 1.165 201 M CA -0.903 54.687 55.300 0.484 0.000 1.046 201 M CB 1.425 34.318 32.600 0.489 0.000 1.648 201 M HN 0.660 nan 8.290 nan 0.000 0.452 202 A N 3.459 126.569 122.820 0.482 0.000 2.566 202 A HA 0.088 4.390 4.320 -0.031 0.000 0.245 202 A C 0.180 178.003 177.584 0.398 0.000 1.056 202 A CA 0.476 52.741 52.037 0.381 0.000 0.757 202 A CB -0.207 18.983 19.000 0.318 0.000 0.979 202 A HN 0.789 nan 8.150 nan 0.000 0.508 203 K N 2.103 122.609 120.400 0.177 0.000 2.259 203 K HA 0.414 4.715 4.320 -0.031 0.000 0.252 203 K C -0.847 175.768 176.600 0.026 0.000 0.936 203 K CA -0.493 55.787 56.287 -0.012 0.000 0.810 203 K CB 0.839 32.941 32.500 -0.662 0.000 1.143 203 K HN 0.669 nan 8.250 nan 0.000 0.427 204 D N 2.360 122.818 120.400 0.098 0.000 2.800 204 D HA -0.137 4.484 4.640 -0.031 0.000 0.232 204 D C -0.682 175.674 176.300 0.094 0.000 1.137 204 D CA 0.558 54.600 54.000 0.069 0.000 0.718 204 D CB -0.340 40.442 40.800 -0.030 0.000 1.084 204 D HN 0.552 nan 8.370 nan 0.000 0.432 205 R N 0.646 121.247 120.500 0.167 0.000 3.135 205 R HA 0.159 4.481 4.340 -0.031 0.000 0.343 205 R C 0.386 176.812 176.300 0.210 0.000 1.227 205 R CA -0.635 55.576 56.100 0.185 0.000 1.227 205 R CB 0.267 30.717 30.300 0.251 0.000 1.436 205 R HN 0.080 nan 8.270 nan 0.000 0.595 206 R N 1.163 121.760 120.500 0.162 0.000 3.267 206 R HA -0.221 4.101 4.340 -0.031 0.000 0.254 206 R C -0.206 176.185 176.300 0.151 0.000 0.993 206 R CA 0.595 56.777 56.100 0.137 0.000 0.670 206 R CB -2.148 28.218 30.300 0.112 0.000 1.125 206 R HN 0.645 nan 8.270 nan 0.000 0.434 207 N N 0.147 118.956 118.700 0.182 0.000 2.746 207 N HA -0.222 4.500 4.740 -0.031 0.000 0.250 207 N C -0.440 175.158 175.510 0.146 0.000 1.055 207 N CA 1.276 54.419 53.050 0.154 0.000 0.699 207 N CB -0.930 37.607 38.487 0.082 0.000 0.919 207 N HN 0.638 nan 8.380 nan 0.000 0.548 208 H N 0.384 119.523 119.070 0.115 0.000 3.034 208 H HA 0.194 4.730 4.556 -0.032 0.000 0.324 208 H C 1.234 176.585 175.328 0.038 0.000 1.015 208 H CA 1.533 57.612 56.048 0.051 0.000 1.429 208 H CB 0.176 29.985 29.762 0.079 0.000 1.429 208 H HN 0.453 nan 8.280 nan 0.000 0.585 209 c N 3.127 121.459 118.600 -0.448 0.000 4.320 209 c HA -0.183 4.368 4.570 -0.031 0.000 0.281 209 c C 1.687 175.699 174.090 -0.130 0.000 1.432 209 c CA 1.238 57.403 56.329 -0.273 0.000 1.884 209 c CB -2.315 40.095 42.510 -0.168 0.000 1.378 209 c HN 1.437 nan 8.230 nan 0.000 0.771 210 G N -0.527 108.221 108.800 -0.087 0.000 2.160 210 G HA2 -0.347 3.594 3.960 -0.031 0.000 0.251 210 G HA3 -0.347 3.594 3.960 -0.031 0.000 0.251 210 G C 0.533 175.385 174.900 -0.080 0.000 1.008 210 G CA 0.483 45.542 45.100 -0.068 0.000 0.724 210 G HN 0.946 nan 8.290 nan 0.000 0.514 211 I N -0.195 120.326 120.570 -0.081 0.000 2.454 211 I HA 0.051 4.202 4.170 -0.031 0.000 0.254 211 I C 2.450 178.443 176.117 -0.206 0.000 1.156 211 I CA 2.040 63.242 61.300 -0.162 0.000 1.433 211 I CB 0.008 37.880 38.000 -0.214 0.000 1.082 211 I HN 0.399 nan 8.210 nan 0.000 0.432 212 A N -1.224 121.515 122.820 -0.135 0.000 2.308 212 A HA 0.121 4.423 4.320 -0.031 0.000 0.217 212 A C 2.064 179.612 177.584 -0.059 0.000 1.216 212 A CA 0.395 52.367 52.037 -0.108 0.000 0.864 212 A CB -0.186 18.786 19.000 -0.046 0.000 0.902 212 A HN 0.366 nan 8.150 nan 0.000 0.499 213 S N -0.286 115.378 115.700 -0.060 0.000 2.470 213 S HA 0.282 4.733 4.470 -0.031 0.000 0.225 213 S C 1.047 175.617 174.600 -0.051 0.000 1.006 213 S CA 0.868 59.040 58.200 -0.046 0.000 0.934 213 S CB 0.161 63.332 63.200 -0.048 0.000 0.778 213 S HN 0.858 nan 8.310 nan 0.000 0.517 214 A N 0.834 123.614 122.820 -0.066 0.000 3.415 214 A HA 0.728 5.030 4.320 -0.031 0.000 0.244 214 A C -0.170 177.378 177.584 -0.060 0.000 0.988 214 A CA -0.401 51.595 52.037 -0.069 0.000 0.991 214 A CB 0.097 19.039 19.000 -0.097 0.000 1.240 214 A HN 0.296 nan 8.150 nan 0.000 0.541 215 A N 0.953 123.753 122.820 -0.033 0.000 2.305 215 A HA 0.900 5.202 4.320 -0.031 0.000 0.322 215 A C 0.327 177.948 177.584 0.063 0.000 1.187 215 A CA 0.268 52.303 52.037 -0.003 0.000 0.825 215 A CB 0.600 19.583 19.000 -0.027 0.000 1.164 215 A HN 1.800 nan 8.150 nan 0.000 0.498 216 S N 0.539 116.316 115.700 0.127 0.000 2.611 216 S HA 0.822 5.273 4.470 -0.031 0.000 0.268 216 S C -1.019 173.751 174.600 0.283 0.000 1.156 216 S CA -0.553 57.750 58.200 0.171 0.000 0.817 216 S CB 0.941 64.237 63.200 0.160 0.000 1.122 216 S HN 1.807 nan 8.310 nan 0.000 0.466 217 Y N -2.046 118.299 120.300 0.075 0.000 2.597 217 Y HA 0.881 5.402 4.550 -0.048 0.000 0.340 217 Y C -3.392 172.253 175.900 -0.424 0.000 1.097 217 Y CA -2.515 55.486 58.100 -0.165 0.000 1.037 217 Y CB 1.000 39.404 38.460 -0.095 0.000 1.305 217 Y HN 0.580 nan 8.280 nan 0.000 0.463 218 P HA 0.208 nan 4.420 nan 0.000 0.282 218 P C -0.743 176.479 177.300 -0.129 0.000 1.249 218 P CA -0.168 62.568 63.100 -0.606 0.000 0.806 218 P CB 1.659 32.888 31.700 -0.785 0.000 0.984 219 T N 1.988 116.485 114.554 -0.095 0.000 2.743 219 T HA 0.378 4.709 4.350 -0.031 0.000 0.293 219 T C 0.531 175.221 174.700 -0.016 0.000 0.945 219 T CA -0.264 61.826 62.100 -0.016 0.000 1.030 219 T CB 0.261 69.098 68.868 -0.052 0.000 0.912 219 T HN 0.306 nan 8.240 nan 0.000 0.483 220 V N 0.000 119.915 119.914 0.002 0.000 2.409 220 V HA 0.000 4.102 4.120 -0.031 0.000 0.244 220 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 220 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556