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 1u9q_1_X DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQGAV YTEDSYPYEG ISPPcTTSGH DATA SEQUENCE TVGXATITGH VELPQDEAQI AAWLAVNGPV AVAVDAXXSS WMTYTGGVMX DATA SEQUENCE TScVSQLDHG VLLVGYAVPY WIIKNSWTTQ WGEEGYIRIA KGSXXXXNQc DATA SEQUENCE LVKEEASSAV VG 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 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.079 52.037 0.071 0.000 0.836 1 A CB 0.000 19.046 19.000 0.076 0.000 0.831 2 P HA 0.558 nan 4.420 nan 0.000 0.272 2 P C 1.044 178.405 177.300 0.102 0.000 1.230 2 P CA 0.241 63.375 63.100 0.056 0.000 0.788 2 P CB 0.711 32.410 31.700 -0.002 0.000 0.949 3 A N 0.569 123.405 122.820 0.027 0.000 1.969 3 A HA 0.334 4.460 4.320 -0.323 0.000 0.218 3 A C 0.973 178.559 177.584 0.004 0.000 1.169 3 A CA 1.512 53.568 52.037 0.031 0.000 0.635 3 A CB -0.609 18.376 19.000 -0.026 0.000 0.810 3 A HN 0.755 nan 8.150 nan 0.000 0.445 4 A N -1.251 121.458 122.820 -0.186 0.000 2.488 4 A HA 0.587 4.713 4.320 -0.323 0.000 0.295 4 A C -1.159 176.087 177.584 -0.562 0.000 1.045 4 A CA -0.337 51.426 52.037 -0.457 0.000 0.703 4 A CB 1.299 20.124 19.000 -0.291 0.000 1.271 4 A HN 0.482 nan 8.150 nan 0.000 0.400 5 V N 1.811 121.208 119.914 -0.861 0.000 2.709 5 V HA 0.712 4.638 4.120 -0.323 0.000 0.308 5 V C -1.287 174.511 176.094 -0.493 0.000 1.062 5 V CA -0.470 61.437 62.300 -0.655 0.000 0.901 5 V CB 2.179 33.638 31.823 -0.605 0.000 1.003 5 V HN 0.921 nan 8.190 nan 0.000 0.425 6 D N 2.125 122.265 120.400 -0.434 0.000 2.375 6 D HA 0.269 4.715 4.640 -0.323 0.000 0.241 6 D C -0.012 176.147 176.300 -0.234 0.000 1.361 6 D CA -0.464 53.398 54.000 -0.230 0.000 0.995 6 D CB 1.059 41.769 40.800 -0.150 0.000 1.312 6 D HN 0.491 nan 8.370 nan 0.000 0.576 7 W N 2.488 123.803 121.300 0.025 0.000 2.611 7 W HA 0.031 4.503 4.660 -0.312 0.000 0.251 7 W C 2.064 178.590 176.519 0.011 0.000 1.265 7 W CA 0.017 57.387 57.345 0.041 0.000 1.295 7 W CB 0.244 29.758 29.460 0.090 0.000 1.129 7 W HN 0.293 nan 8.180 nan 0.000 0.630 8 R N 0.036 120.628 120.500 0.153 0.000 2.115 8 R HA -0.062 4.084 4.340 -0.323 0.000 0.230 8 R C 2.291 178.598 176.300 0.011 0.000 1.111 8 R CA 1.242 57.380 56.100 0.064 0.000 0.976 8 R CB -0.683 29.610 30.300 -0.013 0.000 0.870 8 R HN 0.097 nan 8.270 nan 0.000 0.445 9 A N 0.767 123.573 122.820 -0.024 0.000 2.172 9 A HA -0.077 4.049 4.320 -0.323 0.000 0.216 9 A C 1.703 179.278 177.584 -0.015 0.000 1.154 9 A CA 0.974 52.984 52.037 -0.045 0.000 0.701 9 A CB -0.054 18.891 19.000 -0.092 0.000 0.789 9 A HN 0.123 nan 8.150 nan 0.000 0.465 10 R N -1.696 118.826 120.500 0.038 0.000 2.362 10 R HA 0.291 4.437 4.340 -0.323 0.000 0.227 10 R C 1.125 177.493 176.300 0.112 0.000 0.905 10 R CA 0.736 56.911 56.100 0.126 0.000 1.067 10 R CB 0.278 30.735 30.300 0.262 0.000 1.078 10 R HN 0.592 nan 8.270 nan 0.000 0.516 11 G N -0.118 108.666 108.800 -0.027 0.000 2.147 11 G HA2 -0.311 3.455 3.960 -0.323 0.000 0.244 11 G HA3 -0.311 3.455 3.960 -0.323 0.000 0.244 11 G C 0.640 175.145 174.900 -0.660 0.000 1.005 11 G CA 0.282 45.250 45.100 -0.219 0.000 0.713 11 G HN 0.421 nan 8.290 nan 0.000 0.515 12 A N -1.090 121.491 122.820 -0.399 0.000 2.303 12 A HA 0.672 4.798 4.320 -0.323 0.000 0.217 12 A C 0.880 178.379 177.584 -0.142 0.000 1.205 12 A CA 1.121 52.879 52.037 -0.464 0.000 0.875 12 A CB 0.597 19.660 19.000 0.104 0.000 0.910 12 A HN 1.051 nan 8.150 nan 0.000 0.501 13 V N 1.719 121.608 119.914 -0.043 0.000 2.417 13 V HA 0.397 4.323 4.120 -0.323 0.000 0.291 13 V C 0.705 176.825 176.094 0.043 0.000 1.024 13 V CA -0.269 62.068 62.300 0.062 0.000 0.861 13 V CB 1.076 33.001 31.823 0.169 0.000 0.985 13 V HN 0.489 nan 8.190 nan 0.000 0.436 14 T N 2.337 116.925 114.554 0.058 0.000 2.732 14 T HA 0.668 4.824 4.350 -0.323 0.000 0.287 14 T C 0.498 175.254 174.700 0.092 0.000 0.993 14 T CA 0.037 62.173 62.100 0.059 0.000 0.966 14 T CB 0.999 69.901 68.868 0.057 0.000 1.047 14 T HN 1.115 nan 8.240 nan 0.000 0.527 15 A N 0.611 123.481 122.820 0.084 0.000 2.425 15 A HA 0.499 4.625 4.320 -0.323 0.000 0.242 15 A C 0.502 178.137 177.584 0.086 0.000 1.077 15 A CA -0.733 51.362 52.037 0.097 0.000 0.781 15 A CB -0.272 18.777 19.000 0.081 0.000 1.020 15 A HN 0.850 nan 8.150 nan 0.000 0.494 16 V N 2.664 122.630 119.914 0.088 0.000 2.673 16 V HA 0.074 4.001 4.120 -0.323 0.000 0.303 16 V C 0.715 176.827 176.094 0.031 0.000 1.046 16 V CA 0.616 62.930 62.300 0.023 0.000 1.126 16 V CB 0.147 31.977 31.823 0.012 0.000 0.934 16 V HN 0.957 nan 8.190 nan 0.000 0.487 17 K N 2.599 123.003 120.400 0.008 0.000 2.380 17 K HA 0.606 4.732 4.320 -0.323 0.000 0.243 17 K C -1.006 175.522 176.600 -0.120 0.000 1.071 17 K CA -0.871 55.430 56.287 0.024 0.000 0.942 17 K CB 0.984 33.607 32.500 0.205 0.000 1.324 17 K HN 0.684 nan 8.250 nan 0.000 0.517 18 D N 0.841 121.119 120.400 -0.202 0.000 2.479 18 D HA 0.028 4.475 4.640 -0.323 0.000 0.246 18 D C 0.273 176.260 176.300 -0.521 0.000 1.336 18 D CA -0.328 53.504 54.000 -0.281 0.000 0.967 18 D CB 1.166 41.924 40.800 -0.070 0.000 1.275 18 D HN 0.549 nan 8.370 nan 0.000 0.577 19 Q N 2.988 122.295 119.800 -0.822 0.000 2.291 19 Q HA 0.138 4.284 4.340 -0.323 0.000 0.205 19 Q C 1.210 177.179 176.000 -0.051 0.000 0.970 19 Q CA 0.865 56.250 55.803 -0.697 0.000 0.876 19 Q CB -0.021 28.296 28.738 -0.701 0.000 0.935 19 Q HN 0.559 nan 8.270 nan 0.000 0.455 20 G N 1.447 110.212 108.800 -0.059 0.000 2.528 20 G HA2 -0.385 3.381 3.960 -0.323 0.000 0.262 20 G HA3 -0.385 3.381 3.960 -0.323 0.000 0.262 20 G C 0.047 174.931 174.900 -0.027 0.000 1.200 20 G CA 0.290 45.401 45.100 0.018 0.000 0.951 20 G HN 0.448 nan 8.290 nan 0.000 0.566 21 Q N -0.607 119.194 119.800 0.002 0.000 2.280 21 Q HA 0.332 4.478 4.340 -0.323 0.000 0.202 21 Q C 0.937 176.943 176.000 0.011 0.000 0.903 21 Q CA 0.093 55.880 55.803 -0.027 0.000 0.948 21 Q CB 0.432 29.151 28.738 -0.032 0.000 1.058 21 Q HN 0.599 nan 8.270 nan 0.000 0.493 22 c N 0.034 118.676 118.600 0.070 0.000 2.388 22 c HA 0.521 4.897 4.570 -0.323 0.000 0.362 22 c C 1.567 175.725 174.090 0.114 0.000 1.266 22 c CA -0.564 55.826 56.329 0.102 0.000 2.028 22 c CB 0.246 42.858 42.510 0.169 0.000 2.440 22 c HN 0.624 nan 8.230 nan 0.000 0.547 23 G N 3.935 112.808 108.800 0.122 0.000 3.353 23 G HA2 0.158 3.924 3.960 -0.323 0.000 0.247 23 G HA3 0.158 3.924 3.960 -0.323 0.000 0.247 23 G C 0.890 175.964 174.900 0.290 0.000 1.025 23 G CA 0.487 45.685 45.100 0.163 0.000 1.863 23 G HN 1.096 nan 8.290 nan 0.000 0.635 24 S N -1.200 114.631 115.700 0.217 0.000 2.614 24 S HA -0.041 4.235 4.470 -0.323 0.000 0.230 24 S C 2.203 176.749 174.600 -0.090 0.000 0.952 24 S CA 0.189 58.413 58.200 0.040 0.000 0.949 24 S CB -0.941 62.342 63.200 0.138 0.000 0.786 24 S HN 0.678 nan 8.310 nan 0.000 0.478 25 C N 1.220 120.592 119.300 0.119 0.000 2.401 25 C HA -0.122 4.144 4.460 -0.323 0.000 0.276 25 C C 2.755 177.729 174.990 -0.027 0.000 1.233 25 C CA 0.705 59.774 59.018 0.084 0.000 1.753 25 C CB -2.169 25.698 27.740 0.213 0.000 2.029 25 C HN 0.890 nan 8.230 nan 0.000 0.478 26 W N 2.898 124.180 121.300 -0.030 0.000 2.308 26 W HA -0.143 4.305 4.660 -0.353 0.000 0.301 26 W C 2.168 178.606 176.519 -0.136 0.000 1.220 26 W CA 1.834 59.108 57.345 -0.118 0.000 1.240 26 W CB -1.574 27.806 29.460 -0.133 0.000 1.142 26 W HN 0.513 nan 8.180 nan 0.000 0.521 27 A N 0.460 122.623 122.820 -1.095 0.000 1.897 27 A HA -0.011 4.115 4.320 -0.323 0.000 0.215 27 A C 1.894 179.107 177.584 -0.619 0.000 1.181 27 A CA 1.262 52.617 52.037 -1.137 0.000 0.620 27 A CB -1.312 16.825 19.000 -1.438 0.000 0.821 27 A HN 0.210 nan 8.150 nan 0.000 0.443 28 F N -0.124 119.546 119.950 -0.467 0.000 2.163 28 F HA -0.090 4.241 4.527 -0.326 0.000 0.297 28 F C 2.937 178.597 175.800 -0.232 0.000 1.094 28 F CA 1.449 59.261 58.000 -0.313 0.000 1.290 28 F CB -0.412 38.413 39.000 -0.292 0.000 1.017 28 F HN 0.237 nan 8.300 nan 0.000 0.483 29 S N -0.054 115.605 115.700 -0.068 0.000 2.351 29 S HA -0.247 4.029 4.470 -0.323 0.000 0.220 29 S C 2.327 176.896 174.600 -0.052 0.000 1.035 29 S CA 1.487 59.638 58.200 -0.082 0.000 1.031 29 S CB -0.642 62.489 63.200 -0.115 0.000 0.928 29 S HN 0.315 nan 8.310 nan 0.000 0.433 30 A N 1.578 124.319 122.820 -0.133 0.000 1.873 30 A HA 0.035 4.161 4.320 -0.323 0.000 0.215 30 A C 2.115 179.733 177.584 0.056 0.000 1.186 30 A CA 1.397 53.366 52.037 -0.113 0.000 0.616 30 A CB -0.668 18.053 19.000 -0.465 0.000 0.823 30 A HN 0.560 nan 8.150 nan 0.000 0.442 31 I N 0.156 120.665 120.570 -0.102 0.000 2.315 31 I HA -0.166 3.810 4.170 -0.323 0.000 0.248 31 I C 2.677 178.778 176.117 -0.026 0.000 1.117 31 I CA 1.407 62.652 61.300 -0.093 0.000 1.404 31 I CB -1.978 35.873 38.000 -0.249 0.000 1.071 31 I HN 0.356 nan 8.210 nan 0.000 0.419 32 G N 1.523 110.307 108.800 -0.026 0.000 2.446 32 G HA2 -0.349 3.418 3.960 -0.323 0.000 0.217 32 G HA3 -0.349 3.418 3.960 -0.323 0.000 0.217 32 G C 1.522 176.467 174.900 0.076 0.000 1.168 32 G CA 0.991 46.107 45.100 0.028 0.000 0.771 32 G HN 0.450 nan 8.290 nan 0.000 0.551 33 N N 0.656 119.424 118.700 0.113 0.000 2.084 33 N HA -0.135 4.411 4.740 -0.323 0.000 0.190 33 N C 2.302 177.891 175.510 0.130 0.000 1.030 33 N CA 1.897 55.033 53.050 0.143 0.000 0.849 33 N CB -0.264 38.360 38.487 0.229 0.000 1.012 33 N HN 0.203 nan 8.380 nan 0.000 0.423 34 V N 1.445 121.452 119.914 0.155 0.000 2.392 34 V HA -0.181 3.745 4.120 -0.323 0.000 0.249 34 V C 2.212 178.392 176.094 0.144 0.000 1.059 34 V CA 1.736 64.111 62.300 0.124 0.000 1.051 34 V CB -0.685 31.193 31.823 0.092 0.000 0.658 34 V HN 0.334 nan 8.190 nan 0.000 0.455 35 E N -0.696 119.574 120.200 0.118 0.000 2.077 35 E HA -0.212 3.945 4.350 -0.323 0.000 0.193 35 E C 2.258 178.996 176.600 0.230 0.000 0.989 35 E CA 1.791 58.288 56.400 0.161 0.000 0.800 35 E CB -0.284 29.479 29.700 0.105 0.000 0.746 35 E HN 0.621 nan 8.360 nan 0.000 0.452 36 C N 0.709 120.106 119.300 0.162 0.000 2.476 36 C HA -0.049 4.217 4.460 -0.323 0.000 0.278 36 C C 2.585 177.666 174.990 0.153 0.000 1.274 36 C CA 0.197 59.298 59.018 0.139 0.000 1.713 36 C CB -0.496 27.271 27.740 0.046 0.000 2.039 36 C HN 0.439 nan 8.230 nan 0.000 0.484 37 Q N -0.382 119.494 119.800 0.126 0.000 2.084 37 Q HA -0.185 3.961 4.340 -0.323 0.000 0.202 37 Q C 2.056 178.173 176.000 0.195 0.000 0.978 37 Q CA 1.367 57.231 55.803 0.102 0.000 0.844 37 Q CB -0.629 28.164 28.738 0.092 0.000 0.898 37 Q HN 0.873 nan 8.270 nan 0.000 0.426 38 W N 0.362 121.710 121.300 0.080 0.000 2.355 38 W HA -0.264 4.198 4.660 -0.329 0.000 0.309 38 W C 1.965 178.610 176.519 0.210 0.000 1.206 38 W CA 1.248 58.668 57.345 0.126 0.000 1.284 38 W CB -0.582 28.922 29.460 0.073 0.000 1.145 38 W HN 0.154 nan 8.180 nan 0.000 0.502 39 F N 1.553 121.599 119.950 0.160 0.000 2.065 39 F HA -0.290 4.040 4.527 -0.327 0.000 0.298 39 F C 2.333 178.094 175.800 -0.066 0.000 1.112 39 F CA 2.531 60.551 58.000 0.034 0.000 1.212 39 F CB -0.920 38.132 39.000 0.086 0.000 0.975 39 F HN -0.254 nan 8.300 nan 0.000 0.476 40 L N 0.178 121.370 121.223 -0.051 0.000 2.187 40 L HA -0.214 3.933 4.340 -0.323 0.000 0.213 40 L C 2.582 179.295 176.870 -0.262 0.000 1.100 40 L CA 0.963 55.692 54.840 -0.186 0.000 0.765 40 L CB -1.126 40.848 42.059 -0.142 0.000 0.904 40 L HN 0.318 nan 8.230 nan 0.000 0.437 41 A N -0.325 122.355 122.820 -0.233 0.000 2.209 41 A HA 0.243 4.370 4.320 -0.323 0.000 0.212 41 A C 1.607 178.858 177.584 -0.556 0.000 1.158 41 A CA 0.904 52.777 52.037 -0.273 0.000 0.742 41 A CB -0.364 18.560 19.000 -0.126 0.000 0.790 41 A HN 0.540 nan 8.150 nan 0.000 0.472 42 G N -1.122 107.259 108.800 -0.700 0.000 2.151 42 G HA2 -0.090 3.676 3.960 -0.323 0.000 0.156 42 G HA3 -0.090 3.676 3.960 -0.323 0.000 0.156 42 G C -0.266 174.027 174.900 -1.012 0.000 1.017 42 G CA -0.054 44.573 45.100 -0.788 0.000 0.686 42 G HN 0.678 nan 8.290 nan 0.000 0.503 43 H N -0.250 118.451 119.070 -0.614 0.000 2.731 43 H HA 0.497 4.859 4.556 -0.324 0.000 0.368 43 H C -2.402 172.812 175.328 -0.191 0.000 1.168 43 H CA -1.735 54.020 56.048 -0.487 0.000 1.181 43 H CB 1.912 31.090 29.762 -0.973 0.000 1.743 43 H HN 0.104 nan 8.280 nan 0.000 0.547 44 P HA -0.056 nan 4.420 nan 0.000 0.267 44 P C 0.124 177.690 177.300 0.444 0.000 1.200 44 P CA -0.429 62.847 63.100 0.292 0.000 0.772 44 P CB 0.777 32.617 31.700 0.232 0.000 0.855 45 L N 3.527 125.054 121.223 0.506 0.000 2.534 45 L HA 0.144 4.290 4.340 -0.323 0.000 0.271 45 L C -0.102 176.933 176.870 0.275 0.000 1.178 45 L CA 1.377 56.444 54.840 0.377 0.000 0.907 45 L CB -0.517 41.599 42.059 0.095 0.000 1.164 45 L HN 0.355 nan 8.230 nan 0.000 0.482 46 T N 4.003 118.731 114.554 0.290 0.000 2.861 46 T HA 0.391 4.547 4.350 -0.323 0.000 0.287 46 T C -0.303 174.474 174.700 0.128 0.000 1.003 46 T CA -0.712 61.509 62.100 0.202 0.000 0.977 46 T CB 0.984 69.984 68.868 0.219 0.000 0.996 46 T HN 0.506 nan 8.240 nan 0.000 0.448 47 N N 2.034 120.787 118.700 0.087 0.000 2.497 47 N HA 0.522 5.068 4.740 -0.323 0.000 0.271 47 N C -0.654 174.868 175.510 0.021 0.000 1.142 47 N CA -0.117 52.962 53.050 0.049 0.000 0.965 47 N CB 0.433 38.948 38.487 0.047 0.000 1.077 47 N HN 0.453 nan 8.380 nan 0.000 0.462 48 L N -0.172 121.039 121.223 -0.020 0.000 2.271 48 L HA 0.572 4.718 4.340 -0.323 0.000 0.265 48 L C 0.206 177.019 176.870 -0.095 0.000 1.013 48 L CA -1.059 53.749 54.840 -0.053 0.000 0.820 48 L CB 1.556 43.560 42.059 -0.091 0.000 1.352 48 L HN 0.361 nan 8.230 nan 0.000 0.443 49 S N -0.628 115.010 115.700 -0.103 0.000 2.420 49 S HA 0.218 4.495 4.470 -0.323 0.000 0.313 49 S C 0.431 174.851 174.600 -0.300 0.000 1.079 49 S CA -0.520 57.589 58.200 -0.152 0.000 1.104 49 S CB 0.870 64.029 63.200 -0.067 0.000 0.969 49 S HN 0.615 nan 8.310 nan 0.000 0.471 50 E N 3.006 122.947 120.200 -0.432 0.000 2.106 50 E HA -0.127 4.029 4.350 -0.323 0.000 0.192 50 E C 1.818 178.163 176.600 -0.425 0.000 0.984 50 E CA 0.926 56.974 56.400 -0.587 0.000 0.806 50 E CB -0.106 28.905 29.700 -1.147 0.000 0.750 50 E HN 0.682 nan 8.360 nan 0.000 0.458 51 Q N 0.272 119.885 119.800 -0.311 0.000 2.181 51 Q HA -0.150 3.996 4.340 -0.323 0.000 0.205 51 Q C 1.979 177.536 176.000 -0.738 0.000 0.980 51 Q CA 1.454 57.001 55.803 -0.427 0.000 0.862 51 Q CB -0.208 28.299 28.738 -0.385 0.000 0.905 51 Q HN 0.389 nan 8.270 nan 0.000 0.429 52 M N -0.900 118.191 119.600 -0.849 0.000 2.073 52 M HA -0.239 4.047 4.480 -0.323 0.000 0.258 52 M C 1.645 177.697 176.300 -0.413 0.000 1.070 52 M CA 1.691 56.610 55.300 -0.635 0.000 1.103 52 M CB -0.159 32.300 32.600 -0.235 0.000 1.321 52 M HN 0.363 nan 8.290 nan 0.000 0.405 53 L N -0.599 120.381 121.223 -0.405 0.000 2.027 53 L HA -0.200 3.947 4.340 -0.323 0.000 0.206 53 L C 2.393 179.099 176.870 -0.273 0.000 1.074 53 L CA 1.019 55.614 54.840 -0.410 0.000 0.745 53 L CB -0.736 41.067 42.059 -0.426 0.000 0.898 53 L HN 0.207 nan 8.230 nan 0.000 0.433 54 V N -0.996 118.744 119.914 -0.290 0.000 2.287 54 V HA -0.294 3.632 4.120 -0.323 0.000 0.248 54 V C 2.551 178.602 176.094 -0.072 0.000 1.053 54 V CA 2.171 64.418 62.300 -0.088 0.000 1.027 54 V CB -0.443 31.313 31.823 -0.111 0.000 0.646 54 V HN 0.355 nan 8.190 nan 0.000 0.447 55 S N -1.534 114.069 115.700 -0.162 0.000 2.377 55 S HA -0.132 4.145 4.470 -0.323 0.000 0.223 55 S C 1.800 176.349 174.600 -0.086 0.000 1.030 55 S CA 1.652 59.797 58.200 -0.091 0.000 0.970 55 S CB -0.179 62.993 63.200 -0.046 0.000 0.830 55 S HN 0.672 nan 8.310 nan 0.000 0.473 56 c N 0.737 119.228 118.600 -0.181 0.000 2.791 56 c HA 0.250 4.626 4.570 -0.323 0.000 0.288 56 c C 0.833 174.609 174.090 -0.524 0.000 1.271 56 c CA -0.909 55.325 56.329 -0.157 0.000 1.726 56 c CB -0.660 41.899 42.510 0.082 0.000 2.145 56 c HN 0.471 nan 8.230 nan 0.000 0.572 57 D N 1.650 121.498 120.400 -0.920 0.000 2.435 57 D HA 0.072 4.519 4.640 -0.323 0.000 0.230 57 D C 1.023 176.963 176.300 -0.600 0.000 1.215 57 D CA 0.273 53.436 54.000 -1.395 0.000 0.947 57 D CB 0.356 40.517 40.800 -1.065 0.000 1.048 57 D HN 0.080 nan 8.370 nan 0.000 0.512 58 K N 1.474 121.655 120.400 -0.366 0.000 2.525 58 K HA -0.014 4.112 4.320 -0.323 0.000 0.192 58 K C 1.524 178.053 176.600 -0.117 0.000 1.029 58 K CA 0.411 56.614 56.287 -0.141 0.000 1.029 58 K CB -0.316 32.178 32.500 -0.011 0.000 0.814 58 K HN 0.516 nan 8.250 nan 0.000 0.503 59 T N -2.293 112.174 114.554 -0.144 0.000 3.107 59 T HA 0.102 4.258 4.350 -0.323 0.000 0.249 59 T C 0.307 174.871 174.700 -0.226 0.000 1.096 59 T CA -0.179 61.862 62.100 -0.099 0.000 1.012 59 T CB 0.366 69.245 68.868 0.019 0.000 0.977 59 T HN -0.130 nan 8.240 nan 0.000 0.527 60 D N 0.310 120.501 120.400 -0.348 0.000 2.553 60 D HA 0.461 4.908 4.640 -0.323 0.000 0.249 60 D C -0.335 175.707 176.300 -0.430 0.000 1.062 60 D CA -0.690 52.968 54.000 -0.571 0.000 1.085 60 D CB 2.208 42.348 40.800 -1.100 0.000 1.350 60 D HN -0.003 nan 8.370 nan 0.000 0.575 61 S N -0.446 114.970 115.700 -0.474 0.000 2.588 61 S HA 0.417 4.694 4.470 -0.323 0.000 0.245 61 S C 0.803 175.353 174.600 -0.083 0.000 1.021 61 S CA 0.119 58.181 58.200 -0.230 0.000 1.006 61 S CB 0.340 63.416 63.200 -0.208 0.000 0.830 61 S HN 0.741 nan 8.310 nan 0.000 0.468 62 G N 1.289 110.115 108.800 0.043 0.000 2.561 62 G HA2 -0.357 3.409 3.960 -0.323 0.000 0.289 62 G HA3 -0.357 3.409 3.960 -0.323 0.000 0.289 62 G C 0.900 175.985 174.900 0.309 0.000 1.169 62 G CA 0.322 45.544 45.100 0.205 0.000 0.980 62 G HN 0.509 nan 8.290 nan 0.000 0.550 63 c N 1.370 120.070 118.600 0.167 0.000 2.576 63 c HA 0.445 4.821 4.570 -0.323 0.000 0.267 63 c C 2.897 177.059 174.090 0.121 0.000 1.364 63 c CA 1.143 57.567 56.329 0.158 0.000 1.723 63 c CB -1.155 41.404 42.510 0.082 0.000 1.778 63 c HN 0.590 nan 8.230 nan 0.000 0.572 64 S N -0.173 115.575 115.700 0.079 0.000 2.470 64 S HA 0.425 4.701 4.470 -0.323 0.000 0.222 64 S C 0.986 175.587 174.600 0.002 0.000 1.024 64 S CA 0.875 59.088 58.200 0.022 0.000 0.931 64 S CB 0.327 63.512 63.200 -0.025 0.000 0.791 64 S HN 0.811 nan 8.310 nan 0.000 0.513 65 G N -0.926 107.862 108.800 -0.019 0.000 2.369 65 G HA2 0.475 4.241 3.960 -0.323 0.000 0.293 65 G HA3 0.475 4.241 3.960 -0.323 0.000 0.293 65 G C -0.817 173.628 174.900 -0.759 0.000 1.301 65 G CA -0.210 44.789 45.100 -0.170 0.000 0.913 65 G HN 0.736 nan 8.290 nan 0.000 0.540 66 G N -1.585 106.656 108.800 -0.932 0.000 2.325 66 G HA2 0.602 4.369 3.960 -0.323 0.000 0.297 66 G HA3 0.602 4.369 3.960 -0.323 0.000 0.297 66 G C -1.626 172.882 174.900 -0.654 0.000 1.448 66 G CA -0.617 43.681 45.100 -1.336 0.000 0.838 66 G HN 1.113 nan 8.290 nan 0.000 0.579 67 L N 1.274 122.202 121.223 -0.492 0.000 2.322 67 L HA 0.362 4.508 4.340 -0.323 0.000 0.281 67 L C 1.447 178.200 176.870 -0.194 0.000 1.014 67 L CA -1.033 53.661 54.840 -0.244 0.000 0.815 67 L CB 1.854 43.786 42.059 -0.211 0.000 1.247 67 L HN 0.629 nan 8.230 nan 0.000 0.421 68 M N 1.443 120.935 119.600 -0.179 0.000 2.106 68 M HA -0.206 4.080 4.480 -0.323 0.000 0.259 68 M C 1.776 177.653 176.300 -0.705 0.000 1.068 68 M CA 1.855 56.897 55.300 -0.431 0.000 1.100 68 M CB -0.638 31.731 32.600 -0.385 0.000 1.351 68 M HN 0.579 nan 8.290 nan 0.000 0.404 69 N N 0.394 118.858 118.700 -0.393 0.000 2.104 69 N HA -0.150 4.396 4.740 -0.323 0.000 0.190 69 N C 1.412 176.753 175.510 -0.281 0.000 1.024 69 N CA 1.360 54.191 53.050 -0.366 0.000 0.853 69 N CB -0.736 37.649 38.487 -0.171 0.000 1.008 69 N HN 0.414 nan 8.380 nan 0.000 0.424 70 N N 1.029 119.615 118.700 -0.190 0.000 2.166 70 N HA -0.046 4.500 4.740 -0.323 0.000 0.186 70 N C 1.665 177.157 175.510 -0.030 0.000 1.019 70 N CA 1.143 54.135 53.050 -0.095 0.000 0.856 70 N CB -0.518 37.879 38.487 -0.150 0.000 0.993 70 N HN 0.253 nan 8.380 nan 0.000 0.426 71 A N 0.796 123.548 122.820 -0.112 0.000 1.877 71 A HA -0.112 4.014 4.320 -0.323 0.000 0.216 71 A C 1.890 179.522 177.584 0.080 0.000 1.186 71 A CA 1.084 53.128 52.037 0.013 0.000 0.620 71 A CB -0.911 18.081 19.000 -0.012 0.000 0.822 71 A HN 0.136 nan 8.150 nan 0.000 0.443 72 F N 0.462 120.418 119.950 0.010 0.000 2.065 72 F HA -0.181 3.826 4.527 -0.866 0.000 0.298 72 F C 2.527 178.365 175.800 0.063 0.000 1.112 72 F CA 1.617 59.611 58.000 -0.010 0.000 1.212 72 F CB -0.958 37.944 39.000 -0.163 0.000 0.975 72 F HN 0.184 nan 8.300 nan 0.000 0.476 73 E N -0.952 119.391 120.200 0.238 0.000 2.072 73 E HA -0.223 3.933 4.350 -0.323 0.000 0.191 73 E C 2.077 178.774 176.600 0.161 0.000 0.985 73 E CA 1.050 57.569 56.400 0.199 0.000 0.801 73 E CB -1.001 28.803 29.700 0.172 0.000 0.750 73 E HN 0.612 nan 8.360 nan 0.000 0.452 74 W N 1.805 123.122 121.300 0.028 0.000 2.333 74 W HA -0.179 4.273 4.660 -0.348 0.000 0.316 74 W C 1.953 178.481 176.519 0.015 0.000 1.215 74 W CA 1.758 59.111 57.345 0.014 0.000 1.278 74 W CB -0.398 29.064 29.460 0.003 0.000 1.154 74 W HN -0.058 nan 8.180 nan 0.000 0.486 75 I N 0.217 120.917 120.570 0.216 0.000 2.103 75 I HA -0.441 3.535 4.170 -0.323 0.000 0.241 75 I C 2.110 178.091 176.117 -0.227 0.000 1.036 75 I CA 2.193 63.445 61.300 -0.080 0.000 1.300 75 I CB -1.595 36.480 38.000 0.126 0.000 1.010 75 I HN -0.059 nan 8.210 nan 0.000 0.406 76 V N -0.121 119.743 119.914 -0.083 0.000 2.323 76 V HA -0.239 3.688 4.120 -0.323 0.000 0.244 76 V C 1.830 177.839 176.094 -0.142 0.000 1.041 76 V CA 1.536 63.789 62.300 -0.078 0.000 1.025 76 V CB -0.571 31.260 31.823 0.013 0.000 0.656 76 V HN 0.432 nan 8.190 nan 0.000 0.451 77 Q N -0.123 119.583 119.800 -0.156 0.000 2.259 77 Q HA 0.190 4.336 4.340 -0.323 0.000 0.228 77 Q C 1.335 177.187 176.000 -0.246 0.000 0.909 77 Q CA 0.461 56.175 55.803 -0.147 0.000 0.948 77 Q CB 0.049 28.744 28.738 -0.072 0.000 1.041 77 Q HN 0.617 nan 8.270 nan 0.000 0.445 78 G N -1.407 107.290 108.800 -0.172 0.000 3.342 78 G HA2 0.351 4.118 3.960 -0.323 0.000 0.252 78 G HA3 0.351 4.118 3.960 -0.323 0.000 0.252 78 G C 0.094 174.891 174.900 -0.172 0.000 1.011 78 G CA 0.062 45.082 45.100 -0.133 0.000 0.869 78 G HN 0.362 nan 8.290 nan 0.000 0.514 79 A N 0.499 123.180 122.820 -0.231 0.000 2.363 79 A HA 0.646 4.772 4.320 -0.323 0.000 0.270 79 A C -0.521 176.829 177.584 -0.391 0.000 1.121 79 A CA -0.109 51.749 52.037 -0.298 0.000 0.800 79 A CB 1.036 19.855 19.000 -0.302 0.000 1.052 79 A HN 0.371 nan 8.150 nan 0.000 0.493 80 V N 3.553 123.232 119.914 -0.392 0.000 2.444 80 V HA 0.247 4.173 4.120 -0.323 0.000 0.294 80 V C -0.724 175.178 176.094 -0.321 0.000 1.022 80 V CA -0.491 61.587 62.300 -0.370 0.000 0.850 80 V CB 0.754 32.421 31.823 -0.259 0.000 0.992 80 V HN 0.814 nan 8.190 nan 0.000 0.426 81 Y N 2.102 122.377 120.300 -0.042 0.000 2.397 81 Y HA 0.280 4.640 4.550 -0.316 0.000 0.335 81 Y C 1.659 177.541 175.900 -0.029 0.000 1.213 81 Y CA -0.396 57.703 58.100 -0.001 0.000 1.391 81 Y CB 0.776 39.285 38.460 0.082 0.000 1.293 81 Y HN 0.773 nan 8.280 nan 0.000 0.557 82 T N -1.481 113.183 114.554 0.184 0.000 2.937 82 T HA -0.066 4.090 4.350 -0.323 0.000 0.316 82 T C 0.959 175.730 174.700 0.119 0.000 1.079 82 T CA -0.323 61.840 62.100 0.105 0.000 1.131 82 T CB 0.942 69.871 68.868 0.101 0.000 1.000 82 T HN 0.885 nan 8.240 nan 0.000 0.549 83 E N 0.990 121.232 120.200 0.071 0.000 2.110 83 E HA -0.204 3.952 4.350 -0.323 0.000 0.193 83 E C 1.409 178.071 176.600 0.104 0.000 0.988 83 E CA 1.283 57.725 56.400 0.069 0.000 0.804 83 E CB -0.033 29.688 29.700 0.036 0.000 0.745 83 E HN 0.725 nan 8.360 nan 0.000 0.458 84 D N 0.007 120.464 120.400 0.094 0.000 2.106 84 D HA -0.176 4.271 4.640 -0.323 0.000 0.191 84 D C 2.108 178.467 176.300 0.098 0.000 0.997 84 D CA 1.891 55.944 54.000 0.089 0.000 0.834 84 D CB -0.400 40.445 40.800 0.075 0.000 0.956 84 D HN 0.240 nan 8.370 nan 0.000 0.448 85 S N -1.728 114.040 115.700 0.115 0.000 2.522 85 S HA -0.105 4.171 4.470 -0.323 0.000 0.227 85 S C 0.842 175.555 174.600 0.188 0.000 0.986 85 S CA 0.092 58.360 58.200 0.114 0.000 0.929 85 S CB -0.127 63.132 63.200 0.098 0.000 0.769 85 S HN 0.426 nan 8.310 nan 0.000 0.529 86 Y N 1.983 122.312 120.300 0.049 0.000 2.580 86 Y HA 0.329 4.688 4.550 -0.318 0.000 0.305 86 Y C -2.881 173.020 175.900 0.002 0.000 1.069 86 Y CA -2.595 55.489 58.100 -0.026 0.000 1.193 86 Y CB 1.115 39.427 38.460 -0.248 0.000 1.126 86 Y HN 0.175 nan 8.280 nan 0.000 0.610 87 P HA -0.085 nan 4.420 nan 0.000 0.268 87 P C -0.119 177.297 177.300 0.193 0.000 1.208 87 P CA 0.478 63.692 63.100 0.190 0.000 0.777 87 P CB 1.062 32.849 31.700 0.144 0.000 0.875 88 Y N 2.241 122.561 120.300 0.032 0.000 2.227 88 Y HA -0.095 4.260 4.550 -0.325 0.000 0.405 88 Y C 1.819 177.748 175.900 0.049 0.000 1.290 88 Y CA 1.210 59.320 58.100 0.016 0.000 1.892 88 Y CB 0.191 38.683 38.460 0.053 0.000 1.626 88 Y HN 0.583 nan 8.280 nan 0.000 0.700 89 E N -1.339 118.857 120.200 -0.008 0.000 4.342 89 E HA -0.186 3.970 4.350 -0.323 0.000 0.384 89 E C 0.815 177.407 176.600 -0.013 0.000 0.603 89 E CA 1.031 57.424 56.400 -0.011 0.000 1.479 89 E CB -1.798 27.891 29.700 -0.019 0.000 1.846 89 E HN 1.179 nan 8.360 nan 0.000 0.361 90 G N 0.298 109.092 108.800 -0.011 0.000 2.175 90 G HA2 -0.248 3.518 3.960 -0.323 0.000 0.244 90 G HA3 -0.248 3.518 3.960 -0.323 0.000 0.244 90 G C 0.171 175.064 174.900 -0.012 0.000 0.982 90 G CA 0.318 45.416 45.100 -0.003 0.000 0.641 90 G HN 0.211 nan 8.290 nan 0.000 0.527 91 I N 2.145 122.697 120.570 -0.030 0.000 2.418 91 I HA 0.430 4.407 4.170 -0.323 0.000 0.287 91 I C 0.390 176.470 176.117 -0.061 0.000 1.008 91 I CA -0.639 60.641 61.300 -0.034 0.000 1.104 91 I CB 1.638 39.621 38.000 -0.027 0.000 1.264 91 I HN 0.243 nan 8.210 nan 0.000 0.438 92 S N 7.328 122.996 115.700 -0.053 0.000 2.499 92 S HA 0.613 4.889 4.470 -0.323 0.000 0.279 92 S C -2.255 172.319 174.600 -0.042 0.000 1.219 92 S CA -1.155 57.002 58.200 -0.073 0.000 1.062 92 S CB 0.996 64.165 63.200 -0.052 0.000 0.978 92 S HN 0.445 nan 8.310 nan 0.000 0.489 93 P HA 0.401 nan 4.420 nan 0.000 0.274 93 P C -2.749 174.564 177.300 0.022 0.000 1.256 93 P CA -1.652 61.447 63.100 -0.001 0.000 0.795 93 P CB -0.958 30.749 31.700 0.012 0.000 1.038 94 P HA -0.042 nan 4.420 nan 0.000 0.267 94 P C 0.022 177.379 177.300 0.095 0.000 1.201 94 P CA -0.054 63.075 63.100 0.049 0.000 0.775 94 P CB 0.134 31.857 31.700 0.039 0.000 0.854 95 c N 3.366 122.032 118.600 0.110 0.000 2.637 95 c HA 0.388 4.764 4.570 -0.323 0.000 0.418 95 c C 0.400 174.607 174.090 0.194 0.000 1.319 95 c CA 0.224 56.665 56.329 0.187 0.000 1.949 95 c CB -1.300 41.307 42.510 0.162 0.000 2.639 95 c HN 0.722 nan 8.230 nan 0.000 0.594 96 T N 2.138 116.849 114.554 0.262 0.000 2.779 96 T HA 0.457 4.614 4.350 -0.323 0.000 0.280 96 T C 0.545 175.398 174.700 0.256 0.000 0.987 96 T CA -0.097 62.100 62.100 0.161 0.000 0.966 96 T CB 1.315 70.191 68.868 0.012 0.000 0.933 96 T HN 0.818 nan 8.240 nan 0.000 0.442 97 T N -0.705 113.932 114.554 0.139 0.000 3.163 97 T HA 0.406 4.562 4.350 -0.323 0.000 0.252 97 T C 0.607 175.320 174.700 0.022 0.000 1.056 97 T CA -0.093 62.104 62.100 0.162 0.000 0.947 97 T CB -0.575 68.377 68.868 0.139 0.000 1.016 97 T HN 0.941 nan 8.240 nan 0.000 0.554 98 S N -1.402 114.188 115.700 -0.183 0.000 2.625 98 S HA 0.674 4.950 4.470 -0.323 0.000 0.271 98 S C 0.681 174.846 174.600 -0.724 0.000 1.161 98 S CA -0.231 57.771 58.200 -0.330 0.000 0.820 98 S CB 1.222 64.318 63.200 -0.175 0.000 1.137 98 S HN 1.083 nan 8.310 nan 0.000 0.470 99 G N 0.421 108.867 108.800 -0.590 0.000 2.175 99 G HA2 -0.134 3.632 3.960 -0.323 0.000 0.244 99 G HA3 -0.134 3.632 3.960 -0.323 0.000 0.244 99 G C -0.054 174.439 174.900 -0.679 0.000 0.982 99 G CA 0.304 45.044 45.100 -0.600 0.000 0.641 99 G HN 1.032 nan 8.290 nan 0.000 0.527 100 H N 0.264 119.093 119.070 -0.403 0.000 2.544 100 H HA 0.717 5.081 4.556 -0.320 0.000 0.342 100 H C -0.250 174.928 175.328 -0.250 0.000 1.185 100 H CA 0.392 56.138 56.048 -0.504 0.000 1.264 100 H CB 1.372 30.387 29.762 -1.245 0.000 1.607 100 H HN 0.129 nan 8.280 nan 0.000 0.550 101 T N 1.391 115.984 114.554 0.064 0.000 2.824 101 T HA 0.242 4.398 4.350 -0.323 0.000 0.282 101 T C 0.129 175.003 174.700 0.290 0.000 0.993 101 T CA -0.748 61.439 62.100 0.146 0.000 0.967 101 T CB 1.713 70.635 68.868 0.089 0.000 0.960 101 T HN 0.226 nan 8.240 nan 0.000 0.441 102 V N 3.048 123.113 119.914 0.251 0.000 2.529 102 V HA 0.539 4.465 4.120 -0.323 0.000 0.292 102 V C 1.003 177.093 176.094 -0.007 0.000 1.028 102 V CA 0.108 62.484 62.300 0.126 0.000 1.074 102 V CB 0.563 32.412 31.823 0.043 0.000 0.958 102 V HN 1.071 nan 8.190 nan 0.000 0.481 106 T N -0.943 113.134 114.554 -0.796 0.000 2.906 106 T HA 0.839 4.996 4.350 -0.323 0.000 0.295 106 T C -0.266 174.405 174.700 -0.049 0.000 1.075 106 T CA -0.039 61.905 62.100 -0.260 0.000 1.005 106 T CB 1.300 70.105 68.868 -0.105 0.000 1.136 106 T HN 1.922 nan 8.240 nan 0.000 0.498 107 I N -1.602 118.952 120.570 -0.027 0.000 3.042 107 I HA 0.757 4.733 4.170 -0.323 0.000 0.310 107 I C 0.660 176.788 176.117 0.019 0.000 1.117 107 I CA -1.062 60.256 61.300 0.031 0.000 1.003 107 I CB 2.478 40.490 38.000 0.020 0.000 1.228 107 I HN 0.813 nan 8.210 nan 0.000 0.443 108 T N -0.909 113.662 114.554 0.028 0.000 2.975 108 T HA 0.700 4.856 4.350 -0.323 0.000 0.257 108 T C 0.585 175.296 174.700 0.018 0.000 1.003 108 T CA 0.267 62.378 62.100 0.019 0.000 0.932 108 T CB 0.194 69.076 68.868 0.023 0.000 1.087 108 T HN 1.343 nan 8.240 nan 0.000 0.512 109 G N 0.641 109.453 108.800 0.020 0.000 2.392 109 G HA2 0.468 4.234 3.960 -0.323 0.000 0.260 109 G HA3 0.468 4.234 3.960 -0.323 0.000 0.260 109 G C -1.820 173.095 174.900 0.025 0.000 1.226 109 G CA -0.332 44.790 45.100 0.036 0.000 0.913 109 G HN 0.923 nan 8.290 nan 0.000 0.483 110 H N -1.670 117.349 119.070 -0.086 0.000 3.064 110 H HA 0.660 5.523 4.556 0.511 0.000 0.352 110 H C -1.447 173.824 175.328 -0.094 0.000 1.260 110 H CA -0.307 55.628 56.048 -0.188 0.000 1.160 110 H CB 1.391 31.014 29.762 -0.232 0.000 1.879 110 H HN 1.269 nan 8.280 nan 0.000 0.544 111 V N -0.176 119.631 119.914 -0.178 0.000 2.715 111 V HA 0.598 4.524 4.120 -0.323 0.000 0.310 111 V C -0.174 175.855 176.094 -0.107 0.000 1.054 111 V CA -0.982 61.199 62.300 -0.198 0.000 0.928 111 V CB 1.979 33.718 31.823 -0.140 0.000 1.007 111 V HN 0.820 nan 8.190 nan 0.000 0.437 112 E N 3.281 123.420 120.200 -0.101 0.000 2.166 112 E HA 0.621 4.777 4.350 -0.323 0.000 0.275 112 E C -1.059 175.447 176.600 -0.157 0.000 0.941 112 E CA -0.630 55.734 56.400 -0.061 0.000 0.784 112 E CB 2.286 32.001 29.700 0.024 0.000 1.115 112 E HN 0.606 nan 8.360 nan 0.000 0.399 113 L N 3.282 124.378 121.223 -0.212 0.000 2.416 113 L HA 0.476 4.622 4.340 -0.323 0.000 0.262 113 L C -2.000 174.801 176.870 -0.115 0.000 1.093 113 L CA -2.179 52.515 54.840 -0.242 0.000 0.801 113 L CB 0.139 41.987 42.059 -0.352 0.000 1.191 113 L HN 0.276 nan 8.230 nan 0.000 0.459 114 P HA 0.064 nan 4.420 nan 0.000 0.272 114 P C -1.101 176.189 177.300 -0.017 0.000 1.240 114 P CA -0.334 62.751 63.100 -0.024 0.000 0.791 114 P CB 0.323 32.027 31.700 0.007 0.000 0.978 115 Q N 1.250 121.047 119.800 -0.004 0.000 3.181 115 Q HA 0.194 4.340 4.340 -0.323 0.000 0.293 115 Q C -0.519 175.497 176.000 0.026 0.000 1.406 115 Q CA 0.262 56.068 55.803 0.003 0.000 1.026 115 Q CB -0.176 28.563 28.738 0.001 0.000 1.630 115 Q HN 0.334 nan 8.270 nan 0.000 0.553 116 D N 0.484 120.910 120.400 0.044 0.000 2.688 116 D HA 0.018 4.464 4.640 -0.323 0.000 0.210 116 D C 0.026 176.395 176.300 0.115 0.000 1.333 116 D CA -0.123 53.919 54.000 0.070 0.000 0.920 116 D CB 1.138 41.971 40.800 0.056 0.000 1.554 116 D HN 0.203 nan 8.370 nan 0.000 0.579 117 E N 1.758 122.059 120.200 0.168 0.000 2.110 117 E HA -0.155 4.001 4.350 -0.323 0.000 0.193 117 E C 1.899 178.654 176.600 0.258 0.000 0.988 117 E CA 1.330 57.926 56.400 0.326 0.000 0.804 117 E CB 0.195 30.142 29.700 0.412 0.000 0.745 117 E HN 0.549 nan 8.360 nan 0.000 0.458 118 A N 1.210 124.095 122.820 0.108 0.000 1.908 118 A HA -0.268 3.858 4.320 -0.323 0.000 0.218 118 A C 2.030 179.661 177.584 0.079 0.000 1.181 118 A CA 1.538 53.594 52.037 0.032 0.000 0.627 118 A CB -0.363 18.643 19.000 0.010 0.000 0.818 118 A HN 0.186 nan 8.150 nan 0.000 0.445 119 Q N -0.841 119.026 119.800 0.112 0.000 2.212 119 Q HA 0.090 4.236 4.340 -0.323 0.000 0.199 119 Q C 1.930 178.046 176.000 0.194 0.000 0.950 119 Q CA 0.928 56.810 55.803 0.132 0.000 0.863 119 Q CB -0.184 28.614 28.738 0.101 0.000 0.944 119 Q HN 0.731 nan 8.270 nan 0.000 0.465 120 I N 0.803 121.492 120.570 0.197 0.000 2.208 120 I HA -0.305 3.672 4.170 -0.323 0.000 0.245 120 I C 2.370 178.724 176.117 0.394 0.000 1.097 120 I CA 1.122 62.563 61.300 0.235 0.000 1.363 120 I CB -0.338 37.735 38.000 0.121 0.000 1.051 120 I HN 0.168 nan 8.210 nan 0.000 0.413 121 A N 0.676 123.741 122.820 0.410 0.000 1.873 121 A HA -0.112 4.014 4.320 -0.323 0.000 0.215 121 A C 2.583 180.334 177.584 0.278 0.000 1.186 121 A CA 1.654 53.869 52.037 0.297 0.000 0.616 121 A CB -0.919 17.905 19.000 -0.293 0.000 0.823 121 A HN 0.403 nan 8.150 nan 0.000 0.442 122 A N -1.445 121.496 122.820 0.202 0.000 1.892 122 A HA -0.252 3.874 4.320 -0.323 0.000 0.218 122 A C 2.039 179.789 177.584 0.276 0.000 1.188 122 A CA 1.738 53.898 52.037 0.205 0.000 0.631 122 A CB -1.015 18.078 19.000 0.156 0.000 0.822 122 A HN 0.839 nan 8.150 nan 0.000 0.447 123 W N 0.045 121.436 121.300 0.152 0.000 2.379 123 W HA -0.079 4.415 4.660 -0.275 0.000 0.307 123 W C 2.004 178.640 176.519 0.194 0.000 1.200 123 W CA 1.620 59.048 57.345 0.138 0.000 1.297 123 W CB -0.222 29.299 29.460 0.102 0.000 1.140 123 W HN 0.320 nan 8.180 nan 0.000 0.507 124 L N 0.821 122.416 121.223 0.619 0.000 2.083 124 L HA -0.162 3.984 4.340 -0.323 0.000 0.209 124 L C 2.442 179.677 176.870 0.609 0.000 1.083 124 L CA 1.977 57.178 54.840 0.601 0.000 0.752 124 L CB -0.839 41.617 42.059 0.662 0.000 0.899 124 L HN 0.056 nan 8.230 nan 0.000 0.433 125 A N -1.096 122.027 122.820 0.505 0.000 1.986 125 A HA -0.169 3.958 4.320 -0.323 0.000 0.220 125 A C 2.099 179.896 177.584 0.354 0.000 1.171 125 A CA 2.248 54.523 52.037 0.397 0.000 0.640 125 A CB -0.555 18.627 19.000 0.303 0.000 0.811 125 A HN 0.376 nan 8.150 nan 0.000 0.451 126 V N -1.158 118.888 119.914 0.219 0.000 2.908 126 V HA -0.023 3.904 4.120 -0.323 0.000 0.240 126 V C 1.586 177.653 176.094 -0.045 0.000 1.117 126 V CA 1.569 63.915 62.300 0.076 0.000 1.133 126 V CB -0.384 31.399 31.823 -0.066 0.000 0.857 126 V HN 0.617 nan 8.190 nan 0.000 0.478 127 N N -0.412 118.086 118.700 -0.337 0.000 2.282 127 N HA 0.441 4.987 4.740 -0.323 0.000 0.185 127 N C 0.583 175.801 175.510 -0.487 0.000 1.099 127 N CA 0.697 53.363 53.050 -0.641 0.000 0.878 127 N CB 1.224 38.705 38.487 -1.677 0.000 0.993 127 N HN 0.517 nan 8.380 nan 0.000 0.481 128 G N 0.464 109.029 108.800 -0.392 0.000 2.434 128 G HA2 -0.126 3.641 3.960 -0.323 0.000 0.671 128 G HA3 -0.126 3.641 3.960 -0.323 0.000 0.671 128 G C -3.033 171.724 174.900 -0.239 0.000 1.280 128 G CA -1.258 43.349 45.100 -0.820 0.000 0.975 128 G HN -0.163 nan 8.290 nan 0.000 0.510 129 P HA 0.456 nan 4.420 nan 0.000 0.269 129 P C -0.274 177.111 177.300 0.140 0.000 1.215 129 P CA -0.271 62.863 63.100 0.058 0.000 0.780 129 P CB 1.142 32.872 31.700 0.050 0.000 0.898 130 V N 1.755 121.759 119.914 0.150 0.000 2.656 130 V HA 0.593 4.519 4.120 -0.323 0.000 0.307 130 V C 0.028 176.153 176.094 0.051 0.000 1.051 130 V CA -0.978 61.377 62.300 0.091 0.000 0.893 130 V CB 1.833 33.686 31.823 0.050 0.000 0.999 130 V HN 0.619 nan 8.190 nan 0.000 0.426 131 A N 4.378 127.240 122.820 0.068 0.000 2.409 131 A HA 0.727 4.853 4.320 -0.323 0.000 0.262 131 A C -0.225 177.345 177.584 -0.025 0.000 1.113 131 A CA -0.195 51.871 52.037 0.048 0.000 0.790 131 A CB 0.469 19.555 19.000 0.142 0.000 1.046 131 A HN 1.377 nan 8.150 nan 0.000 0.496 132 V N -0.693 119.174 119.914 -0.078 0.000 3.040 132 V HA 0.941 4.867 4.120 -0.323 0.000 0.312 132 V C 0.143 176.155 176.094 -0.137 0.000 1.115 132 V CA -0.558 61.672 62.300 -0.117 0.000 0.998 132 V CB 1.254 32.977 31.823 -0.166 0.000 1.042 132 V HN 1.513 nan 8.190 nan 0.000 0.433 133 A N 2.019 124.762 122.820 -0.129 0.000 2.306 133 A HA 0.996 5.122 4.320 -0.323 0.000 0.330 133 A C -0.180 177.316 177.584 -0.147 0.000 1.146 133 A CA -0.127 51.825 52.037 -0.141 0.000 0.827 133 A CB 1.485 20.423 19.000 -0.103 0.000 1.178 133 A HN 2.303 nan 8.150 nan 0.000 0.490 134 V N -1.259 118.544 119.914 -0.185 0.000 3.159 134 V HA 0.595 4.521 4.120 -0.323 0.000 0.308 134 V C -0.934 175.030 176.094 -0.217 0.000 1.190 134 V CA -0.974 61.207 62.300 -0.198 0.000 1.037 134 V CB 1.971 33.622 31.823 -0.288 0.000 1.060 134 V HN 0.757 nan 8.190 nan 0.000 0.437 135 D N 1.916 122.206 120.400 -0.184 0.000 2.374 135 D HA 0.630 5.076 4.640 -0.323 0.000 0.240 135 D C 0.291 176.348 176.300 -0.404 0.000 1.229 135 D CA 0.569 54.455 54.000 -0.190 0.000 0.895 135 D CB 1.119 41.875 40.800 -0.074 0.000 1.046 135 D HN 1.088 nan 8.370 nan 0.000 0.498 140 S N 0.838 116.686 115.700 0.247 0.000 2.453 140 S HA 0.000 4.276 4.470 -0.323 0.000 0.231 140 S C 0.792 175.717 174.600 0.542 0.000 1.005 140 S CA 0.686 59.110 58.200 0.372 0.000 0.949 140 S CB -0.279 63.179 63.200 0.429 0.000 0.774 140 S HN 0.571 nan 8.310 nan 0.000 0.510 141 W N 1.116 122.583 121.300 0.278 0.000 2.905 141 W HA 0.289 4.755 4.660 -0.323 0.000 0.251 141 W C 1.738 178.680 176.519 0.704 0.000 1.305 141 W CA -0.260 57.366 57.345 0.467 0.000 1.465 141 W CB -0.594 29.109 29.460 0.405 0.000 1.122 141 W HN 0.251 nan 8.180 nan 0.000 0.659 142 M N -0.294 119.706 119.600 0.667 0.000 2.319 142 M HA -0.055 4.232 4.480 -0.323 0.000 0.265 142 M C 1.932 178.479 176.300 0.411 0.000 1.068 142 M CA 1.723 57.325 55.300 0.504 0.000 1.118 142 M CB -1.980 30.737 32.600 0.195 0.000 1.395 142 M HN 0.091 nan 8.290 nan 0.000 0.435 143 T N -3.052 111.706 114.554 0.340 0.000 3.160 143 T HA -0.085 4.071 4.350 -0.323 0.000 0.257 143 T C 0.452 175.267 174.700 0.192 0.000 1.147 143 T CA -0.173 62.061 62.100 0.223 0.000 1.064 143 T CB -0.739 68.230 68.868 0.168 0.000 0.949 143 T HN 0.279 nan 8.240 nan 0.000 0.526 144 Y N 2.759 123.137 120.300 0.130 0.000 2.359 144 Y HA 0.377 4.735 4.550 -0.320 0.000 0.334 144 Y C 1.289 176.993 175.900 -0.327 0.000 1.058 144 Y CA 0.046 58.082 58.100 -0.107 0.000 1.244 144 Y CB 1.211 39.561 38.460 -0.184 0.000 1.187 144 Y HN 0.221 nan 8.280 nan 0.000 0.510 145 T N 1.261 115.278 114.554 -0.895 0.000 2.975 145 T HA 0.612 4.768 4.350 -0.323 0.000 0.257 145 T C 0.518 174.623 174.700 -0.992 0.000 1.003 145 T CA 0.171 61.795 62.100 -0.795 0.000 0.932 145 T CB 0.299 68.930 68.868 -0.394 0.000 1.087 145 T HN 1.041 nan 8.240 nan 0.000 0.512 146 G N -0.818 107.110 108.800 -1.454 0.000 2.352 146 G HA2 0.525 4.291 3.960 -0.323 0.000 0.302 146 G HA3 0.525 4.291 3.960 -0.323 0.000 0.302 146 G C -0.052 174.576 174.900 -0.453 0.000 1.370 146 G CA -0.087 44.515 45.100 -0.829 0.000 0.918 146 G HN 1.354 nan 8.290 nan 0.000 0.610 147 G N -2.192 106.490 108.800 -0.198 0.000 2.741 147 G HA2 0.226 3.992 3.960 -0.323 0.000 0.222 147 G HA3 0.226 3.992 3.960 -0.323 0.000 0.222 147 G C -0.173 174.731 174.900 0.008 0.000 1.364 147 G CA 0.150 45.191 45.100 -0.099 0.000 0.866 147 G HN 1.824 nan 8.290 nan 0.000 0.555 148 V N 1.930 121.827 119.914 -0.028 0.000 2.368 148 V HA 0.482 4.409 4.120 -0.323 0.000 0.266 148 V C 1.226 177.358 176.094 0.062 0.000 1.045 148 V CA 0.368 62.658 62.300 -0.016 0.000 0.899 148 V CB 0.965 32.772 31.823 -0.026 0.000 1.006 148 V HN 0.844 nan 8.190 nan 0.000 0.470 152 S N 0.450 116.210 115.700 0.101 0.000 2.776 152 S HA 0.665 4.941 4.470 -0.323 0.000 0.284 152 S C -1.187 173.491 174.600 0.130 0.000 1.160 152 S CA -0.542 57.720 58.200 0.103 0.000 1.051 152 S CB 1.278 64.530 63.200 0.085 0.000 1.037 152 S HN 0.660 nan 8.310 nan 0.000 0.485 153 c N 5.344 124.032 118.600 0.146 0.000 2.482 153 c HA 0.687 5.063 4.570 -0.323 0.000 0.317 153 c C -0.199 173.984 174.090 0.156 0.000 1.197 153 c CA -0.384 56.060 56.329 0.192 0.000 1.432 153 c CB 0.373 43.031 42.510 0.246 0.000 2.062 153 c HN 0.685 nan 8.230 nan 0.000 0.471 154 V N 6.477 126.482 119.914 0.152 0.000 2.458 154 V HA 0.187 4.113 4.120 -0.323 0.000 0.287 154 V C 0.580 176.724 176.094 0.083 0.000 1.009 154 V CA 0.959 63.321 62.300 0.104 0.000 1.091 154 V CB 0.841 32.720 31.823 0.094 0.000 0.960 154 V HN 0.956 nan 8.190 nan 0.000 0.476 155 S N 5.259 120.999 115.700 0.066 0.000 2.622 155 S HA 0.286 4.562 4.470 -0.323 0.000 0.283 155 S C -0.227 174.391 174.600 0.030 0.000 1.197 155 S CA -0.501 57.730 58.200 0.051 0.000 1.146 155 S CB 0.821 64.060 63.200 0.065 0.000 1.007 155 S HN 0.814 nan 8.310 nan 0.000 0.478 156 Q N 3.193 122.983 119.800 -0.016 0.000 2.313 156 Q HA 0.181 4.327 4.340 -0.323 0.000 0.266 156 Q C -0.618 175.355 176.000 -0.045 0.000 0.989 156 Q CA -0.516 55.271 55.803 -0.027 0.000 0.890 156 Q CB 0.392 29.115 28.738 -0.025 0.000 1.200 156 Q HN 0.392 nan 8.270 nan 0.000 0.396 157 L N 4.675 125.869 121.223 -0.048 0.000 2.499 157 L HA -0.029 4.117 4.340 -0.323 0.000 0.273 157 L C 0.515 177.351 176.870 -0.057 0.000 1.195 157 L CA 1.107 55.909 54.840 -0.063 0.000 0.882 157 L CB 0.379 42.402 42.059 -0.060 0.000 1.133 157 L HN 0.844 nan 8.230 nan 0.000 0.483 158 D N -0.088 120.277 120.400 -0.058 0.000 2.530 158 D HA 0.096 4.542 4.640 -0.323 0.000 0.290 158 D C -0.078 176.248 176.300 0.045 0.000 1.398 158 D CA -0.191 53.794 54.000 -0.025 0.000 0.848 158 D CB -0.124 40.653 40.800 -0.039 0.000 1.279 158 D HN 0.489 nan 8.370 nan 0.000 0.483 159 H N -0.297 118.687 119.070 -0.145 0.000 3.038 159 H HA 0.648 5.015 4.556 -0.315 0.000 0.362 159 H C -0.995 174.238 175.328 -0.158 0.000 1.167 159 H CA -0.392 55.565 56.048 -0.153 0.000 1.197 159 H CB 2.108 31.706 29.762 -0.274 0.000 1.840 159 H HN 0.074 nan 8.280 nan 0.000 0.540 160 G N 2.708 111.238 108.800 -0.450 0.000 2.372 160 G HA2 0.581 4.348 3.960 -0.323 0.000 0.323 160 G HA3 0.581 4.348 3.960 -0.323 0.000 0.323 160 G C -0.769 173.760 174.900 -0.618 0.000 1.152 160 G CA -0.024 44.836 45.100 -0.400 0.000 0.906 160 G HN 0.763 nan 8.290 nan 0.000 0.460 161 V N 0.152 119.818 119.914 -0.413 0.000 3.084 161 V HA 0.852 4.779 4.120 -0.323 0.000 0.311 161 V C -1.269 174.743 176.094 -0.136 0.000 1.311 161 V CA -1.344 60.772 62.300 -0.308 0.000 1.062 161 V CB 1.704 33.380 31.823 -0.245 0.000 1.113 161 V HN 0.699 nan 8.190 nan 0.000 0.468 162 L N 1.181 122.364 121.223 -0.066 0.000 2.372 162 L HA 0.714 4.861 4.340 -0.323 0.000 0.274 162 L C -1.063 175.849 176.870 0.070 0.000 0.988 162 L CA -0.545 54.301 54.840 0.009 0.000 0.833 162 L CB 1.281 43.358 42.059 0.030 0.000 1.236 162 L HN 0.761 nan 8.230 nan 0.000 0.410 163 L N 5.724 126.991 121.223 0.075 0.000 2.281 163 L HA 0.353 4.499 4.340 -0.323 0.000 0.285 163 L C 0.777 177.804 176.870 0.261 0.000 1.074 163 L CA 0.469 55.388 54.840 0.132 0.000 0.817 163 L CB 1.536 43.586 42.059 -0.015 0.000 1.168 163 L HN 0.610 nan 8.230 nan 0.000 0.434 164 V N 1.571 121.700 119.914 0.359 0.000 3.604 164 V HA 0.811 4.737 4.120 -0.323 0.000 0.277 164 V C 0.517 176.905 176.094 0.490 0.000 1.399 164 V CA 0.693 63.249 62.300 0.426 0.000 1.034 164 V CB 0.131 32.194 31.823 0.400 0.000 0.824 164 V HN 0.766 nan 8.190 nan 0.000 0.439 165 G N -0.054 109.020 108.800 0.456 0.000 2.430 165 G HA2 0.593 4.359 3.960 -0.323 0.000 0.300 165 G HA3 0.593 4.359 3.960 -0.323 0.000 0.300 165 G C -1.785 173.366 174.900 0.419 0.000 1.330 165 G CA -0.131 45.155 45.100 0.310 0.000 0.813 165 G HN 1.129 nan 8.290 nan 0.000 0.487 166 Y N -3.340 117.029 120.300 0.114 0.000 2.592 166 Y HA 0.684 5.039 4.550 -0.326 0.000 0.334 166 Y C 1.171 176.871 175.900 -0.334 0.000 1.136 166 Y CA -0.232 57.793 58.100 -0.124 0.000 1.042 166 Y CB 1.001 39.248 38.460 -0.356 0.000 1.325 166 Y HN 1.759 nan 8.280 nan 0.000 0.457 167 A N 1.027 123.872 122.820 0.042 0.000 1.933 167 A HA -0.249 3.877 4.320 -0.323 0.000 0.252 167 A C 0.568 178.175 177.584 0.039 0.000 2.192 167 A CA 2.681 54.739 52.037 0.033 0.000 0.766 167 A CB -1.482 17.540 19.000 0.035 0.000 0.834 167 A HN 0.935 nan 8.150 nan 0.000 0.553 168 V N 0.772 120.730 119.914 0.074 0.000 2.376 168 V HA 0.352 4.278 4.120 -0.323 0.000 0.287 168 V C -2.518 173.638 176.094 0.103 0.000 1.015 168 V CA -1.684 60.663 62.300 0.079 0.000 0.834 168 V CB 1.432 33.309 31.823 0.089 0.000 1.001 168 V HN 0.157 nan 8.190 nan 0.000 0.428 169 P HA 0.090 nan 4.420 nan 0.000 0.263 169 P C -1.235 176.035 177.300 -0.050 0.000 1.175 169 P CA 0.505 63.535 63.100 -0.116 0.000 0.761 169 P CB 0.062 31.667 31.700 -0.157 0.000 0.794 170 Y N -0.361 119.888 120.300 -0.084 0.000 2.609 170 Y HA 0.714 5.069 4.550 -0.325 0.000 0.342 170 Y C -1.168 174.697 175.900 -0.060 0.000 1.058 170 Y CA -1.724 56.348 58.100 -0.047 0.000 1.055 170 Y CB 0.643 39.126 38.460 0.038 0.000 1.292 170 Y HN 0.314 nan 8.280 nan 0.000 0.476 171 W N 1.930 123.437 121.300 0.345 0.000 2.448 171 W HA 0.734 5.210 4.660 -0.307 0.000 0.339 171 W C -0.845 175.898 176.519 0.373 0.000 1.124 171 W CA -0.719 56.817 57.345 0.318 0.000 1.262 171 W CB 1.397 30.995 29.460 0.230 0.000 1.251 171 W HN 0.343 nan 8.180 nan 0.000 0.597 172 I N 3.654 124.598 120.570 0.623 0.000 2.406 172 I HA 0.407 4.383 4.170 -0.323 0.000 0.290 172 I C -0.496 175.873 176.117 0.420 0.000 0.999 172 I CA -0.742 60.827 61.300 0.448 0.000 1.124 172 I CB 0.917 39.134 38.000 0.361 0.000 1.289 172 I HN 0.165 nan 8.210 nan 0.000 0.441 173 I N 6.066 126.855 120.570 0.366 0.000 2.466 173 I HA 0.301 4.277 4.170 -0.323 0.000 0.289 173 I C -0.259 175.968 176.117 0.184 0.000 1.026 173 I CA -0.788 60.666 61.300 0.257 0.000 1.078 173 I CB 2.244 40.344 38.000 0.166 0.000 1.249 173 I HN 0.506 nan 8.210 nan 0.000 0.429 174 K N 6.552 126.972 120.400 0.033 0.000 2.276 174 K HA 0.293 4.420 4.320 -0.323 0.000 0.285 174 K C -0.749 175.679 176.600 -0.287 0.000 1.062 174 K CA -0.179 55.870 56.287 -0.398 0.000 0.918 174 K CB 0.882 33.245 32.500 -0.228 0.000 1.055 174 K HN 0.677 nan 8.250 nan 0.000 0.477 175 N N 0.882 119.365 118.700 -0.362 0.000 2.502 175 N HA 0.161 4.707 4.740 -0.323 0.000 0.280 175 N C -0.469 174.805 175.510 -0.394 0.000 1.223 175 N CA -0.610 52.205 53.050 -0.393 0.000 0.966 175 N CB 1.072 39.221 38.487 -0.562 0.000 1.203 175 N HN 0.548 nan 8.380 nan 0.000 0.565 176 S N 0.016 115.413 115.700 -0.506 0.000 2.592 176 S HA 0.280 4.556 4.470 -0.323 0.000 0.243 176 S C -0.945 173.530 174.600 -0.208 0.000 1.160 176 S CA -0.785 57.170 58.200 -0.407 0.000 1.145 176 S CB -0.345 62.518 63.200 -0.562 0.000 0.909 176 S HN 0.546 nan 8.310 nan 0.000 0.487 177 W N 3.476 124.591 121.300 -0.309 0.000 2.390 177 W HA 0.385 4.852 4.660 -0.321 0.000 0.397 177 W C 0.776 177.235 176.519 -0.100 0.000 0.839 177 W CA -0.307 56.873 57.345 -0.277 0.000 2.576 177 W CB -1.229 27.948 29.460 -0.472 0.000 1.346 177 W HN 0.702 nan 8.180 nan 0.000 0.708 178 T N -3.645 110.970 114.554 0.102 0.000 0.541 178 T HA -0.277 3.880 4.350 -0.323 0.000 0.774 178 T C 0.954 175.762 174.700 0.180 0.000 0.992 178 T CA 1.092 63.260 62.100 0.113 0.000 4.077 178 T CB -0.798 68.135 68.868 0.110 0.000 2.303 178 T HN 0.271 nan 8.240 nan 0.000 0.398 179 T N -1.746 112.898 114.554 0.151 0.000 3.088 179 T HA 0.119 4.275 4.350 -0.323 0.000 0.259 179 T C 1.794 176.598 174.700 0.175 0.000 1.122 179 T CA 1.195 63.395 62.100 0.166 0.000 1.095 179 T CB -0.198 68.747 68.868 0.128 0.000 0.930 179 T HN 0.751 nan 8.240 nan 0.000 0.508 180 Q N -0.449 119.459 119.800 0.180 0.000 2.224 180 Q HA 0.029 4.175 4.340 -0.323 0.000 0.203 180 Q C 0.248 176.385 176.000 0.229 0.000 0.970 180 Q CA 0.573 56.475 55.803 0.165 0.000 0.865 180 Q CB 0.044 28.872 28.738 0.151 0.000 0.922 180 Q HN 0.769 nan 8.270 nan 0.000 0.445 181 W N 0.457 121.825 121.300 0.114 0.000 2.417 181 W HA 0.403 4.871 4.660 -0.321 0.000 0.317 181 W C 0.698 177.308 176.519 0.152 0.000 1.121 181 W CA 0.768 58.209 57.345 0.159 0.000 1.208 181 W CB 0.602 30.229 29.460 0.279 0.000 1.253 181 W HN 0.318 nan 8.180 nan 0.000 0.533 182 G N 3.727 112.076 108.800 -0.752 0.000 2.547 182 G HA2 -0.335 3.431 3.960 -0.323 0.000 0.271 182 G HA3 -0.335 3.431 3.960 -0.323 0.000 0.271 182 G C -0.271 174.454 174.900 -0.291 0.000 1.209 182 G CA 0.154 44.749 45.100 -0.841 0.000 0.959 182 G HN 0.690 nan 8.290 nan 0.000 0.563 183 E N 1.954 122.112 120.200 -0.069 0.000 1.979 183 E HA 0.391 4.548 4.350 -0.323 0.000 0.285 183 E C 0.247 176.933 176.600 0.144 0.000 1.188 183 E CA 0.377 56.784 56.400 0.012 0.000 1.214 183 E CB -0.265 29.453 29.700 0.029 0.000 1.210 183 E HN 0.522 nan 8.360 nan 0.000 0.477 184 E N 0.410 120.680 120.200 0.116 0.000 2.442 184 E HA -0.260 3.896 4.350 -0.323 0.000 0.256 184 E C 0.680 177.455 176.600 0.292 0.000 1.095 184 E CA 0.219 56.726 56.400 0.178 0.000 0.747 184 E CB -1.294 28.492 29.700 0.144 0.000 1.310 184 E HN 0.918 nan 8.360 nan 0.000 0.396 185 G N -1.471 107.506 108.800 0.295 0.000 2.176 185 G HA2 -0.356 3.410 3.960 -0.323 0.000 0.253 185 G HA3 -0.356 3.410 3.960 -0.323 0.000 0.253 185 G C -0.101 174.896 174.900 0.161 0.000 0.979 185 G CA 0.614 45.888 45.100 0.290 0.000 0.641 185 G HN 0.347 nan 8.290 nan 0.000 0.530 186 Y N -0.583 119.852 120.300 0.225 0.000 2.488 186 Y HA 0.785 5.141 4.550 -0.323 0.000 0.325 186 Y C 0.582 176.546 175.900 0.105 0.000 1.204 186 Y CA -0.739 57.463 58.100 0.170 0.000 1.229 186 Y CB 1.631 40.146 38.460 0.092 0.000 1.274 186 Y HN 0.270 nan 8.280 nan 0.000 0.493 187 I N 0.954 121.595 120.570 0.119 0.000 2.730 187 I HA 0.581 4.557 4.170 -0.323 0.000 0.298 187 I C -1.446 174.576 176.117 -0.159 0.000 1.089 187 I CA -0.965 60.146 61.300 -0.314 0.000 1.041 187 I CB 1.774 39.214 38.000 -0.932 0.000 1.235 187 I HN 0.631 nan 8.210 nan 0.000 0.423 188 R N 7.125 127.504 120.500 -0.201 0.000 2.494 188 R HA 0.691 4.837 4.340 -0.323 0.000 0.305 188 R C -1.126 175.140 176.300 -0.056 0.000 0.959 188 R CA -0.528 55.534 56.100 -0.064 0.000 0.864 188 R CB 1.912 32.065 30.300 -0.244 0.000 1.159 188 R HN 0.615 nan 8.270 nan 0.000 0.446 189 I N -1.141 119.509 120.570 0.134 0.000 2.730 189 I HA 0.744 4.721 4.170 -0.323 0.000 0.298 189 I C -0.277 176.009 176.117 0.283 0.000 1.089 189 I CA -1.341 60.057 61.300 0.164 0.000 1.041 189 I CB 2.290 40.409 38.000 0.198 0.000 1.235 189 I HN 0.589 nan 8.210 nan 0.000 0.423 190 A N 4.258 127.209 122.820 0.218 0.000 2.511 190 A HA 0.253 4.379 4.320 -0.323 0.000 0.242 190 A C 0.025 177.727 177.584 0.196 0.000 1.069 190 A CA -0.107 52.040 52.037 0.183 0.000 0.763 190 A CB 0.225 19.303 19.000 0.131 0.000 1.001 190 A HN 0.825 nan 8.150 nan 0.000 0.498 191 K N 1.547 121.963 120.400 0.027 0.000 2.201 191 K HA 0.506 4.632 4.320 -0.323 0.000 0.278 191 K C 0.863 177.431 176.600 -0.052 0.000 1.027 191 K CA 0.504 56.697 56.287 -0.157 0.000 0.909 191 K CB 0.554 32.638 32.500 -0.693 0.000 1.062 191 K HN 1.426 nan 8.250 nan 0.000 0.465 192 G N 1.847 110.676 108.800 0.048 0.000 2.192 192 G HA2 -0.206 3.560 3.960 -0.323 0.000 0.193 192 G HA3 -0.206 3.560 3.960 -0.323 0.000 0.193 192 G C -0.313 174.630 174.900 0.072 0.000 0.999 192 G CA 0.134 45.255 45.100 0.036 0.000 0.659 192 G HN 0.873 nan 8.290 nan 0.000 0.503 199 Q N 0.337 120.250 119.800 0.188 0.000 2.274 199 Q HA 0.145 4.291 4.340 -0.323 0.000 0.280 199 Q C 0.802 176.915 176.000 0.188 0.000 1.047 199 Q CA 0.550 56.467 55.803 0.190 0.000 0.907 199 Q CB 0.099 28.972 28.738 0.225 0.000 1.171 199 Q HN 0.571 nan 8.270 nan 0.000 0.381 200 c N 1.221 119.919 118.600 0.163 0.000 4.392 200 c HA -0.226 4.150 4.570 -0.323 0.000 0.280 200 c C 0.949 175.072 174.090 0.056 0.000 1.381 200 c CA 0.263 56.674 56.329 0.137 0.000 1.871 200 c CB -2.806 39.857 42.510 0.255 0.000 1.323 200 c HN 1.009 nan 8.230 nan 0.000 0.772 201 L N -2.868 118.389 121.223 0.056 0.000 3.865 201 L HA -0.252 3.894 4.340 -0.323 0.000 0.408 201 L C 1.380 178.247 176.870 -0.005 0.000 1.209 201 L CA 0.579 55.432 54.840 0.022 0.000 0.940 201 L CB -1.882 40.176 42.059 -0.001 0.000 1.971 201 L HN 0.510 nan 8.230 nan 0.000 0.899 202 V N 1.175 121.091 119.914 0.003 0.000 2.469 202 V HA -0.262 3.664 4.120 -0.323 0.000 0.251 202 V C 2.491 178.514 176.094 -0.119 0.000 1.064 202 V CA 2.632 64.882 62.300 -0.083 0.000 1.066 202 V CB -0.207 31.535 31.823 -0.136 0.000 0.667 202 V HN 0.771 nan 8.190 nan 0.000 0.461 203 K N -0.917 119.461 120.400 -0.038 0.000 2.439 203 K HA -0.088 4.038 4.320 -0.323 0.000 0.197 203 K C 1.602 178.180 176.600 -0.035 0.000 1.041 203 K CA 1.238 57.510 56.287 -0.024 0.000 0.970 203 K CB -0.193 32.332 32.500 0.043 0.000 0.773 203 K HN 0.436 nan 8.250 nan 0.000 0.479 204 E N 1.375 121.552 120.200 -0.038 0.000 2.107 204 E HA -0.050 4.106 4.350 -0.323 0.000 0.191 204 E C 0.170 176.744 176.600 -0.043 0.000 0.982 204 E CA 0.892 57.273 56.400 -0.032 0.000 0.809 204 E CB 0.222 29.905 29.700 -0.027 0.000 0.756 204 E HN 0.386 nan 8.360 nan 0.000 0.459 205 E N 0.071 120.235 120.200 -0.060 0.000 3.626 205 E HA 0.416 4.573 4.350 -0.323 0.000 0.245 205 E C -1.173 175.386 176.600 -0.068 0.000 1.236 205 E CA -0.214 56.152 56.400 -0.057 0.000 1.072 205 E CB 1.229 30.894 29.700 -0.059 0.000 1.309 205 E HN 0.020 nan 8.360 nan 0.000 0.400 206 A N 1.324 124.096 122.820 -0.080 0.000 2.305 206 A HA 0.794 4.921 4.320 -0.323 0.000 0.322 206 A C 0.182 177.707 177.584 -0.099 0.000 1.187 206 A CA -0.361 51.613 52.037 -0.105 0.000 0.825 206 A CB 0.832 19.747 19.000 -0.141 0.000 1.164 206 A HN 0.391 nan 8.150 nan 0.000 0.498 207 S N 0.478 116.138 115.700 -0.067 0.000 2.636 207 S HA 0.815 5.091 4.470 -0.323 0.000 0.268 207 S C -0.700 173.866 174.600 -0.056 0.000 1.159 207 S CA -0.207 57.956 58.200 -0.061 0.000 0.815 207 S CB 1.266 64.544 63.200 0.131 0.000 1.130 207 S HN 1.731 nan 8.310 nan 0.000 0.471 208 S N -0.295 115.296 115.700 -0.183 0.000 2.541 208 S HA 0.761 5.037 4.470 -0.323 0.000 0.271 208 S C -0.185 174.088 174.600 -0.545 0.000 1.133 208 S CA -0.164 57.878 58.200 -0.263 0.000 0.876 208 S CB 1.234 64.346 63.200 -0.147 0.000 1.105 208 S HN 1.729 nan 8.310 nan 0.000 0.470 209 A N 2.357 124.620 122.820 -0.928 0.000 2.448 209 A HA 0.593 4.720 4.320 -0.323 0.000 0.239 209 A C -0.422 177.048 177.584 -0.190 0.000 1.080 209 A CA -0.158 51.462 52.037 -0.696 0.000 0.779 209 A CB 0.134 18.806 19.000 -0.548 0.000 1.026 209 A HN 0.923 nan 8.150 nan 0.000 0.499 210 V N 1.806 121.663 119.914 -0.094 0.000 2.531 210 V HA 0.463 4.389 4.120 -0.323 0.000 0.301 210 V C 0.011 176.125 176.094 0.033 0.000 1.034 210 V CA -0.470 61.834 62.300 0.008 0.000 0.865 210 V CB 1.428 33.262 31.823 0.018 0.000 0.995 210 V HN 1.027 nan 8.190 nan 0.000 0.424 211 V N 4.405 124.363 119.914 0.073 0.000 2.617 211 V HA 0.907 4.834 4.120 -0.323 0.000 0.298 211 V C 0.987 177.142 176.094 0.102 0.000 1.048 211 V CA 0.389 62.768 62.300 0.131 0.000 0.964 211 V CB 1.272 33.256 31.823 0.268 0.000 1.004 211 V HN 1.124 nan 8.190 nan 0.000 0.466 212 G N 0.000 108.873 108.800 0.121 0.000 5.446 212 G HA2 0.000 3.766 3.960 -0.323 0.000 0.244 212 G HA3 0.000 3.766 3.960 -0.323 0.000 0.244 212 G CA 0.000 45.152 45.100 0.087 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925