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 3fi0_1_K DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQXX XXXTIGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTXXXXX XXXXXXVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRYGELFTI PEARIPKVGA RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTIRYX XXXXXGISNL LNIYSTLSGX DATA SEQUENCE XXXELERQYE GKGYGVFKAD LAQVVIETLR PIQERYHHWX ESEELDRVLD DATA SEQUENCE EGAEKANRVA SEXVRKXEQA XGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.774 176.600 0.290 0.000 0.988 2 K CA 0.000 56.428 56.287 0.235 0.000 0.838 2 K CB 0.000 32.699 32.500 0.332 0.000 1.064 3 T N 2.744 117.441 114.554 0.237 0.000 2.845 3 T HA 0.508 4.859 4.350 0.001 0.000 0.288 3 T C 0.235 175.069 174.700 0.222 0.000 0.980 3 T CA -0.336 61.920 62.100 0.259 0.000 1.071 3 T CB 0.502 69.540 68.868 0.283 0.000 0.941 3 T HN 0.276 nan 8.240 nan 0.000 0.487 4 I N 3.101 123.788 120.570 0.195 0.000 2.433 4 I HA 0.464 4.635 4.170 0.001 0.000 0.292 4 I C -1.030 175.148 176.117 0.102 0.000 1.001 4 I CA -0.837 60.524 61.300 0.101 0.000 1.119 4 I CB 1.667 39.669 38.000 0.003 0.000 1.289 4 I HN 0.536 nan 8.210 nan 0.000 0.438 5 F N 5.330 125.264 119.950 -0.028 0.000 2.493 5 F HA 0.526 5.053 4.527 0.001 0.000 0.329 5 F C -0.209 175.512 175.800 -0.130 0.000 1.126 5 F CA -0.287 57.676 58.000 -0.061 0.000 0.937 5 F CB 1.734 40.738 39.000 0.006 0.000 1.146 5 F HN 0.300 nan 8.300 nan 0.000 0.442 6 S N 3.689 119.032 115.700 -0.596 0.000 2.647 6 S HA 0.735 5.205 4.470 0.001 0.000 0.300 6 S C -0.514 173.852 174.600 -0.390 0.000 1.129 6 S CA -0.437 57.550 58.200 -0.355 0.000 1.029 6 S CB 0.983 63.920 63.200 -0.439 0.000 1.007 6 S HN 1.041 nan 8.310 nan 0.000 0.484 7 G N 4.373 113.125 108.800 -0.081 0.000 2.368 7 G HA2 0.595 4.555 3.960 0.001 0.000 0.320 7 G HA3 0.595 4.555 3.960 0.001 0.000 0.320 7 G C -0.614 174.216 174.900 -0.116 0.000 1.158 7 G CA -0.540 44.518 45.100 -0.070 0.000 0.912 7 G HN 0.646 nan 8.290 nan 0.000 0.456 8 I N 1.369 121.824 120.570 -0.192 0.000 2.404 8 I HA 0.365 4.536 4.170 0.001 0.000 0.293 8 I C 0.162 176.180 176.117 -0.165 0.000 0.992 8 I CA -1.187 60.004 61.300 -0.183 0.000 1.149 8 I CB 1.289 39.107 38.000 -0.303 0.000 1.315 8 I HN 0.326 nan 8.210 nan 0.000 0.446 16 I N 0.225 120.834 120.570 0.065 0.000 2.530 16 I HA 0.120 4.291 4.170 0.001 0.000 0.257 16 I C 2.034 178.220 176.117 0.116 0.000 1.179 16 I CA 1.916 63.278 61.300 0.103 0.000 1.440 16 I CB -1.054 36.997 38.000 0.085 0.000 1.087 16 I HN 0.807 nan 8.210 nan 0.000 0.440 17 G N 1.772 110.621 108.800 0.082 0.000 2.450 17 G HA2 -0.275 3.685 3.960 0.001 0.000 0.220 17 G HA3 -0.275 3.685 3.960 0.001 0.000 0.220 17 G C 1.270 176.206 174.900 0.060 0.000 1.130 17 G CA 1.202 46.341 45.100 0.065 0.000 0.760 17 G HN 0.604 nan 8.290 nan 0.000 0.557 18 N N -1.043 117.697 118.700 0.068 0.000 2.250 18 N HA -0.068 4.673 4.740 0.001 0.000 0.181 18 N C 1.817 177.377 175.510 0.084 0.000 1.017 18 N CA 0.736 53.828 53.050 0.070 0.000 0.866 18 N CB -0.255 38.271 38.487 0.064 0.000 0.985 18 N HN 0.377 nan 8.380 nan 0.000 0.429 19 Y N 1.333 121.617 120.300 -0.027 0.000 2.509 19 Y HA 0.102 4.652 4.550 0.001 0.000 0.293 19 Y C 1.477 177.361 175.900 -0.026 0.000 1.133 19 Y CA 0.794 58.867 58.100 -0.045 0.000 1.283 19 Y CB 0.011 38.435 38.460 -0.059 0.000 1.001 19 Y HN 0.047 nan 8.280 nan 0.000 0.555 20 I N -1.143 119.400 120.570 -0.045 0.000 2.585 20 I HA -0.003 4.167 4.170 0.001 0.000 0.254 20 I C 2.489 178.554 176.117 -0.086 0.000 1.129 20 I CA 0.882 62.120 61.300 -0.103 0.000 1.455 20 I CB -0.727 37.266 38.000 -0.012 0.000 1.111 20 I HN 0.225 nan 8.210 nan 0.000 0.433 21 G N 0.548 109.333 108.800 -0.026 0.000 2.547 21 G HA2 -0.003 3.957 3.960 0.001 0.000 0.214 21 G HA3 -0.003 3.957 3.960 0.001 0.000 0.214 21 G C 1.569 176.467 174.900 -0.004 0.000 1.254 21 G CA 0.955 46.053 45.100 -0.002 0.000 0.817 21 G HN 0.438 nan 8.290 nan 0.000 0.551 22 A N -1.386 121.469 122.820 0.058 0.000 2.074 22 A HA 0.507 4.827 4.320 0.001 0.000 0.200 22 A C 2.037 179.808 177.584 0.311 0.000 1.335 22 A CA 0.537 52.674 52.037 0.167 0.000 0.922 22 A CB -0.156 19.004 19.000 0.268 0.000 0.972 22 A HN 0.315 nan 8.150 nan 0.000 0.475 23 L N 0.969 122.311 121.223 0.198 0.000 2.023 23 L HA 0.042 4.383 4.340 0.001 0.000 0.205 23 L C 2.402 179.356 176.870 0.139 0.000 1.073 23 L CA 2.438 57.396 54.840 0.196 0.000 0.745 23 L CB -0.790 41.241 42.059 -0.047 0.000 0.900 23 L HN 0.540 nan 8.230 nan 0.000 0.435 24 R N -1.044 119.387 120.500 -0.114 0.000 2.148 24 R HA -0.091 4.249 4.340 0.001 0.000 0.223 24 R C 1.601 177.814 176.300 -0.146 0.000 1.088 24 R CA 0.969 56.917 56.100 -0.253 0.000 0.985 24 R CB -0.203 29.639 30.300 -0.764 0.000 0.880 24 R HN 0.469 nan 8.270 nan 0.000 0.451 25 Q N -0.188 119.509 119.800 -0.172 0.000 2.472 25 Q HA -0.052 4.289 4.340 0.001 0.000 0.208 25 Q C 1.211 177.076 176.000 -0.225 0.000 0.958 25 Q CA 0.662 56.340 55.803 -0.208 0.000 0.932 25 Q CB 0.105 28.677 28.738 -0.278 0.000 1.007 25 Q HN 0.392 nan 8.270 nan 0.000 0.508 26 F N -0.168 119.777 119.950 -0.008 0.000 2.558 26 F HA -0.086 4.441 4.527 0.001 0.000 0.298 26 F C 2.229 178.034 175.800 0.009 0.000 1.119 26 F CA 0.197 58.236 58.000 0.065 0.000 1.451 26 F CB -0.363 38.750 39.000 0.188 0.000 1.091 26 F HN -0.164 nan 8.300 nan 0.000 0.563 27 V N 0.279 120.251 119.914 0.098 0.000 2.324 27 V HA -0.305 3.816 4.120 0.001 0.000 0.250 27 V C 1.692 177.813 176.094 0.044 0.000 1.060 27 V CA 2.332 64.651 62.300 0.033 0.000 1.042 27 V CB -0.541 31.299 31.823 0.028 0.000 0.650 27 V HN 0.380 nan 8.190 nan 0.000 0.450 28 E N -1.009 119.246 120.200 0.090 0.000 2.473 28 E HA 0.192 4.543 4.350 0.001 0.000 0.204 28 E C 1.925 178.634 176.600 0.182 0.000 0.994 28 E CA -0.114 56.407 56.400 0.202 0.000 0.945 28 E CB 0.234 30.022 29.700 0.147 0.000 0.990 28 E HN 0.455 nan 8.360 nan 0.000 0.493 29 L N 1.684 122.982 121.223 0.126 0.000 2.217 29 L HA -0.140 4.200 4.340 0.001 0.000 0.211 29 L C 2.585 179.640 176.870 0.308 0.000 1.107 29 L CA 1.077 56.044 54.840 0.212 0.000 0.783 29 L CB -0.297 41.777 42.059 0.026 0.000 0.919 29 L HN 0.212 nan 8.230 nan 0.000 0.442 30 Q N -1.307 118.598 119.800 0.174 0.000 2.488 30 Q HA -0.159 4.182 4.340 0.001 0.000 0.211 30 Q C 1.459 177.451 176.000 -0.014 0.000 0.967 30 Q CA 0.957 56.828 55.803 0.112 0.000 0.926 30 Q CB -0.132 28.627 28.738 0.034 0.000 0.992 30 Q HN 0.545 nan 8.270 nan 0.000 0.506 31 H N 1.282 120.437 119.070 0.142 0.000 2.497 31 H HA 0.028 4.585 4.556 0.001 0.000 0.282 31 H C 0.996 176.343 175.328 0.031 0.000 1.003 31 H CA 1.546 57.638 56.048 0.074 0.000 1.307 31 H CB 0.502 30.295 29.762 0.051 0.000 1.437 31 H HN 0.757 nan 8.280 nan 0.000 0.544 32 E N -1.004 119.269 120.200 0.122 0.000 2.526 32 E HA 0.111 4.462 4.350 0.001 0.000 0.208 32 E C -0.543 175.830 176.600 -0.378 0.000 0.997 32 E CA -0.134 56.192 56.400 -0.123 0.000 0.961 32 E CB 0.459 30.042 29.700 -0.196 0.000 1.030 32 E HN 0.176 nan 8.360 nan 0.000 0.483 33 Y N 0.321 120.667 120.300 0.077 0.000 2.634 33 Y HA 0.303 4.853 4.550 0.001 0.000 0.340 33 Y C -0.382 175.549 175.900 0.052 0.000 1.058 33 Y CA -1.419 56.724 58.100 0.072 0.000 1.081 33 Y CB 1.464 39.979 38.460 0.091 0.000 1.295 33 Y HN -0.105 nan 8.280 nan 0.000 0.487 34 N N 1.458 120.298 118.700 0.233 0.000 2.500 34 N HA 0.338 5.079 4.740 0.001 0.000 0.236 34 N C -1.668 173.879 175.510 0.062 0.000 1.022 34 N CA -0.160 52.951 53.050 0.101 0.000 0.935 34 N CB 0.284 38.840 38.487 0.115 0.000 1.147 34 N HN 0.501 nan 8.380 nan 0.000 0.512 35 C N 3.632 122.896 119.300 -0.060 0.000 2.341 35 C HA 0.453 4.913 4.460 0.001 0.000 0.338 35 C C -0.483 174.207 174.990 -0.500 0.000 1.257 35 C CA -0.703 58.179 59.018 -0.227 0.000 1.883 35 C CB -0.665 26.965 27.740 -0.184 0.000 2.334 35 C HN 0.586 nan 8.230 nan 0.000 0.524 36 Y N 0.775 120.711 120.300 -0.607 0.000 2.364 36 Y HA 0.576 5.127 4.550 0.001 0.000 0.340 36 Y C -0.240 175.040 175.900 -1.033 0.000 0.975 36 Y CA -0.579 57.163 58.100 -0.598 0.000 1.089 36 Y CB 1.016 39.122 38.460 -0.589 0.000 1.192 36 Y HN 0.580 nan 8.280 nan 0.000 0.454 37 F N 2.626 122.436 119.950 -0.234 0.000 2.434 37 F HA 0.356 4.884 4.527 0.001 0.000 0.367 37 F C -0.351 175.126 175.800 -0.537 0.000 1.093 37 F CA -0.814 56.949 58.000 -0.395 0.000 1.085 37 F CB 0.949 39.782 39.000 -0.278 0.000 1.322 37 F HN 0.394 nan 8.300 nan 0.000 0.452 38 C N 6.109 125.029 119.300 -0.633 0.000 2.285 38 C HA 0.620 5.081 4.460 0.001 0.000 0.335 38 C C 0.367 175.021 174.990 -0.560 0.000 1.267 38 C CA -0.802 57.687 59.018 -0.883 0.000 1.762 38 C CB -0.903 26.416 27.740 -0.703 0.000 2.365 38 C HN 0.700 nan 8.230 nan 0.000 0.527 39 I N 7.320 127.554 120.570 -0.559 0.000 2.294 39 I HA 0.112 4.283 4.170 0.001 0.000 0.295 39 I C 0.660 176.609 176.117 -0.280 0.000 1.098 39 I CA 0.037 61.116 61.300 -0.368 0.000 1.277 39 I CB 0.827 38.634 38.000 -0.322 0.000 1.434 39 I HN 0.629 nan 8.210 nan 0.000 0.498 40 V N 2.962 122.770 119.914 -0.176 0.000 2.149 40 V HA 0.113 4.233 4.120 0.001 0.000 0.245 40 V C 0.901 176.979 176.094 -0.026 0.000 1.349 40 V CA -0.444 61.829 62.300 -0.044 0.000 1.289 40 V CB -0.452 31.433 31.823 0.102 0.000 1.401 40 V HN 0.768 nan 8.190 nan 0.000 0.501 41 D N 2.064 122.418 120.400 -0.077 0.000 2.312 41 D HA -0.174 4.466 4.640 0.001 0.000 0.211 41 D C 1.639 177.907 176.300 -0.052 0.000 0.964 41 D CA 0.978 54.937 54.000 -0.068 0.000 0.877 41 D CB 0.046 40.795 40.800 -0.085 0.000 0.924 41 D HN 0.635 nan 8.370 nan 0.000 0.515 42 Q N -0.857 118.909 119.800 -0.057 0.000 2.269 42 Q HA -0.026 4.315 4.340 0.001 0.000 0.201 42 Q C 1.503 177.444 176.000 -0.098 0.000 0.946 42 Q CA 0.677 56.429 55.803 -0.085 0.000 0.877 42 Q CB -0.055 28.615 28.738 -0.113 0.000 0.963 42 Q HN 0.514 nan 8.270 nan 0.000 0.472 43 H N -0.395 118.651 119.070 -0.040 0.000 2.436 43 H HA 0.064 4.621 4.556 0.001 0.000 0.294 43 H C 1.961 177.242 175.328 -0.078 0.000 1.048 43 H CA 0.916 56.938 56.048 -0.042 0.000 1.353 43 H CB 0.247 29.983 29.762 -0.043 0.000 1.414 43 H HN 0.277 nan 8.280 nan 0.000 0.536 44 A N 1.176 124.020 122.820 0.041 0.000 1.940 44 A HA -0.144 4.176 4.320 0.001 0.000 0.219 44 A C 2.070 179.634 177.584 -0.033 0.000 1.176 44 A CA 1.547 53.575 52.037 -0.014 0.000 0.631 44 A CB -0.901 18.079 19.000 -0.034 0.000 0.814 44 A HN 0.603 nan 8.150 nan 0.000 0.446 45 I N -1.562 118.981 120.570 -0.046 0.000 3.605 45 I HA 0.010 4.181 4.170 0.001 0.000 0.301 45 I C 1.470 177.556 176.117 -0.051 0.000 1.267 45 I CA 1.196 62.456 61.300 -0.067 0.000 1.236 45 I CB -0.701 37.246 38.000 -0.088 0.000 1.010 45 I HN 0.207 nan 8.210 nan 0.000 0.491 46 T N -0.821 113.714 114.554 -0.032 0.000 3.118 46 T HA 0.186 4.537 4.350 0.001 0.000 0.260 46 T C 0.714 175.413 174.700 -0.003 0.000 1.139 46 T CA 0.405 62.495 62.100 -0.017 0.000 1.085 46 T CB -0.654 68.189 68.868 -0.040 0.000 0.934 46 T HN 0.398 nan 8.240 nan 0.000 0.518 47 V N -4.352 115.563 119.914 0.001 0.000 3.102 47 V HA 0.567 4.687 4.120 0.001 0.000 0.312 47 V C -0.552 175.590 176.094 0.081 0.000 1.135 47 V CA -2.186 60.149 62.300 0.058 0.000 1.022 47 V CB 1.571 33.425 31.823 0.051 0.000 1.056 47 V HN 0.368 nan 8.190 nan 0.000 0.436 48 W N 2.485 123.779 121.300 -0.011 0.000 2.343 48 W HA 0.262 4.923 4.660 0.001 0.000 0.337 48 W C -0.643 175.871 176.519 -0.008 0.000 1.320 48 W CA 0.813 58.154 57.345 -0.007 0.000 1.290 48 W CB 0.759 30.217 29.460 -0.003 0.000 1.206 48 W HN 0.749 nan 8.180 nan 0.000 0.565 49 Q N 3.549 123.213 119.800 -0.226 0.000 2.389 49 Q HA 0.108 4.449 4.340 0.001 0.000 0.277 49 Q C -1.262 174.674 176.000 -0.106 0.000 1.082 49 Q CA -0.746 55.014 55.803 -0.071 0.000 0.810 49 Q CB 2.235 30.910 28.738 -0.104 0.000 1.374 49 Q HN 0.467 nan 8.270 nan 0.000 0.422 50 D N 1.916 122.345 120.400 0.047 0.000 2.317 50 D HA 0.286 4.926 4.640 0.001 0.000 0.234 50 D C -1.745 174.572 176.300 0.029 0.000 1.112 50 D CA -1.925 52.118 54.000 0.072 0.000 0.840 50 D CB 1.487 42.371 40.800 0.141 0.000 1.078 50 D HN 0.027 nan 8.370 nan 0.000 0.486 51 P HA -0.240 nan 4.420 nan 0.000 0.218 51 P C 1.071 178.398 177.300 0.045 0.000 1.154 51 P CA 1.274 64.375 63.100 0.001 0.000 0.872 51 P CB -0.017 31.684 31.700 0.002 0.000 0.790 52 H N -0.613 118.453 119.070 -0.008 0.000 2.326 52 H HA -0.098 4.458 4.556 0.001 0.000 0.301 52 H C 1.891 177.220 175.328 0.003 0.000 1.081 52 H CA 1.541 57.588 56.048 -0.000 0.000 1.334 52 H CB 0.046 29.814 29.762 0.010 0.000 1.385 52 H HN -0.005 nan 8.280 nan 0.000 0.504 53 E N 0.552 120.761 120.200 0.016 0.000 2.106 53 E HA -0.118 4.233 4.350 0.001 0.000 0.192 53 E C 2.247 178.808 176.600 -0.065 0.000 0.984 53 E CA 0.607 56.986 56.400 -0.035 0.000 0.806 53 E CB -0.251 29.474 29.700 0.041 0.000 0.750 53 E HN 0.308 nan 8.360 nan 0.000 0.458 54 L N 0.535 121.731 121.223 -0.046 0.000 1.976 54 L HA -0.130 4.210 4.340 0.001 0.000 0.209 54 L C 2.252 179.073 176.870 -0.083 0.000 1.071 54 L CA 1.875 56.681 54.840 -0.057 0.000 0.746 54 L CB -0.567 41.460 42.059 -0.053 0.000 0.890 54 L HN -0.039 nan 8.230 nan 0.000 0.432 55 R N -0.840 119.603 120.500 -0.094 0.000 2.117 55 R HA -0.209 4.131 4.340 0.001 0.000 0.243 55 R C 2.343 178.564 176.300 -0.132 0.000 1.143 55 R CA 1.640 57.677 56.100 -0.104 0.000 0.968 55 R CB -0.372 29.871 30.300 -0.096 0.000 0.863 55 R HN 0.465 nan 8.270 nan 0.000 0.444 56 Q N -0.160 119.529 119.800 -0.186 0.000 2.049 56 Q HA 0.003 4.344 4.340 0.001 0.000 0.198 56 Q C 1.551 177.495 176.000 -0.093 0.000 0.971 56 Q CA 1.588 57.290 55.803 -0.168 0.000 0.833 56 Q CB -0.186 28.414 28.738 -0.230 0.000 0.896 56 Q HN 0.316 nan 8.270 nan 0.000 0.434 57 N N -0.127 118.524 118.700 -0.081 0.000 2.205 57 N HA -0.115 4.625 4.740 0.001 0.000 0.186 57 N C 1.609 177.078 175.510 -0.069 0.000 1.015 57 N CA 0.906 53.922 53.050 -0.057 0.000 0.862 57 N CB -0.128 38.327 38.487 -0.053 0.000 0.986 57 N HN 0.308 nan 8.380 nan 0.000 0.429 58 I N 0.900 121.419 120.570 -0.085 0.000 2.179 58 I HA -0.242 3.928 4.170 0.001 0.000 0.242 58 I C 2.391 178.449 176.117 -0.098 0.000 1.088 58 I CA 1.038 62.277 61.300 -0.101 0.000 1.357 58 I CB -0.072 37.868 38.000 -0.100 0.000 1.051 58 I HN 0.084 nan 8.210 nan 0.000 0.409 59 R N 0.446 120.897 120.500 -0.081 0.000 2.070 59 R HA -0.132 4.209 4.340 0.001 0.000 0.233 59 R C 2.465 178.736 176.300 -0.048 0.000 1.137 59 R CA 1.306 57.361 56.100 -0.074 0.000 0.945 59 R CB -0.381 29.877 30.300 -0.070 0.000 0.845 59 R HN 0.374 nan 8.270 nan 0.000 0.430 60 R N 0.579 121.077 120.500 -0.002 0.000 2.103 60 R HA -0.178 4.162 4.340 0.001 0.000 0.242 60 R C 2.337 178.709 176.300 0.119 0.000 1.142 60 R CA 1.242 57.415 56.100 0.121 0.000 0.960 60 R CB -0.741 29.636 30.300 0.128 0.000 0.858 60 R HN 0.149 nan 8.270 nan 0.000 0.439 61 L N 1.079 122.305 121.223 0.005 0.000 2.017 61 L HA -0.102 4.238 4.340 0.001 0.000 0.208 61 L C 2.413 179.243 176.870 -0.067 0.000 1.073 61 L CA 1.911 56.729 54.840 -0.036 0.000 0.745 61 L CB -0.817 41.161 42.059 -0.136 0.000 0.894 61 L HN 0.171 nan 8.230 nan 0.000 0.432 62 A N -0.407 122.335 122.820 -0.129 0.000 1.851 62 A HA -0.189 4.131 4.320 0.001 0.000 0.216 62 A C 2.424 179.895 177.584 -0.189 0.000 1.195 62 A CA 2.202 54.128 52.037 -0.184 0.000 0.622 62 A CB -1.394 17.494 19.000 -0.187 0.000 0.831 62 A HN 0.548 nan 8.150 nan 0.000 0.444 63 A N -1.009 121.723 122.820 -0.146 0.000 2.076 63 A HA -0.001 4.320 4.320 0.001 0.000 0.220 63 A C 2.139 179.748 177.584 0.042 0.000 1.160 63 A CA 1.441 53.384 52.037 -0.156 0.000 0.653 63 A CB -0.494 18.446 19.000 -0.101 0.000 0.801 63 A HN 0.504 nan 8.150 nan 0.000 0.455 64 L N -2.532 118.776 121.223 0.143 0.000 2.131 64 L HA -0.085 4.255 4.340 0.001 0.000 0.206 64 L C 2.346 179.243 176.870 0.045 0.000 1.087 64 L CA 0.962 55.882 54.840 0.133 0.000 0.767 64 L CB -0.265 41.851 42.059 0.096 0.000 0.917 64 L HN 0.455 nan 8.230 nan 0.000 0.441 65 Y N -0.348 119.840 120.300 -0.187 0.000 2.337 65 Y HA -0.126 4.425 4.550 0.001 0.000 0.293 65 Y C 2.254 177.979 175.900 -0.291 0.000 1.123 65 Y CA 0.936 58.880 58.100 -0.260 0.000 1.201 65 Y CB -0.118 38.135 38.460 -0.346 0.000 1.011 65 Y HN 0.060 nan 8.280 nan 0.000 0.545 66 L N -1.445 119.630 121.223 -0.247 0.000 2.095 66 L HA -0.118 4.223 4.340 0.001 0.000 0.204 66 L C 2.559 179.357 176.870 -0.120 0.000 1.080 66 L CA 1.004 55.590 54.840 -0.424 0.000 0.759 66 L CB -0.731 40.573 42.059 -1.259 0.000 0.914 66 L HN 0.118 nan 8.230 nan 0.000 0.439 67 A N -0.702 122.103 122.820 -0.024 0.000 2.070 67 A HA -0.121 4.199 4.320 0.001 0.000 0.220 67 A C 2.220 179.858 177.584 0.089 0.000 1.159 67 A CA 1.323 53.490 52.037 0.217 0.000 0.656 67 A CB -0.556 18.604 19.000 0.268 0.000 0.800 67 A HN 0.236 nan 8.150 nan 0.000 0.453 68 V N -1.592 118.312 119.914 -0.017 0.000 3.129 68 V HA 0.240 4.361 4.120 0.001 0.000 0.259 68 V C 1.788 177.901 176.094 0.031 0.000 1.116 68 V CA 1.507 63.794 62.300 -0.022 0.000 1.127 68 V CB 0.054 31.821 31.823 -0.093 0.000 0.742 68 V HN 0.980 nan 8.190 nan 0.000 0.474 69 G N -0.537 108.272 108.800 0.015 0.000 2.273 69 G HA2 -0.126 3.835 3.960 0.001 0.000 0.162 69 G HA3 -0.126 3.835 3.960 0.001 0.000 0.162 69 G C 0.071 174.958 174.900 -0.022 0.000 1.006 69 G CA -0.461 44.663 45.100 0.040 0.000 0.704 69 G HN 0.242 nan 8.290 nan 0.000 0.487 70 I N 1.977 122.477 120.570 -0.117 0.000 2.668 70 I HA 0.182 4.353 4.170 0.001 0.000 0.285 70 I C -0.316 175.738 176.117 -0.104 0.000 1.168 70 I CA 0.373 61.557 61.300 -0.193 0.000 1.424 70 I CB 0.879 38.650 38.000 -0.382 0.000 1.377 70 I HN 0.047 nan 8.210 nan 0.000 0.560 71 D N 9.857 130.216 120.400 -0.068 0.000 2.427 71 D HA 0.283 4.923 4.640 0.001 0.000 0.226 71 D C -1.535 174.763 176.300 -0.004 0.000 1.076 71 D CA -2.144 51.852 54.000 -0.006 0.000 0.849 71 D CB 1.840 42.648 40.800 0.013 0.000 1.052 71 D HN 0.218 nan 8.370 nan 0.000 0.515 72 P HA -0.130 nan 4.420 nan 0.000 0.222 72 P C 1.166 178.476 177.300 0.018 0.000 1.147 72 P CA 1.006 64.109 63.100 0.004 0.000 0.790 72 P CB 0.033 31.739 31.700 0.010 0.000 0.780 73 T N -3.243 111.334 114.554 0.039 0.000 2.777 73 T HA -0.146 4.205 4.350 0.001 0.000 0.266 73 T C 2.075 176.790 174.700 0.026 0.000 1.040 73 T CA 1.122 63.246 62.100 0.041 0.000 1.141 73 T CB -0.658 68.247 68.868 0.063 0.000 0.868 73 T HN 0.010 nan 8.240 nan 0.000 0.444 74 Q N 1.654 121.468 119.800 0.022 0.000 2.061 74 Q HA 0.510 4.850 4.340 0.001 0.000 0.195 74 Q C 1.095 177.088 176.000 -0.012 0.000 0.967 74 Q CA 1.103 56.910 55.803 0.007 0.000 0.829 74 Q CB -0.259 28.454 28.738 -0.041 0.000 0.900 74 Q HN 0.754 nan 8.270 nan 0.000 0.450 75 A N -0.937 121.884 122.820 0.001 0.000 2.284 75 A HA 0.695 5.016 4.320 0.001 0.000 0.317 75 A C -0.761 176.795 177.584 -0.047 0.000 1.120 75 A CA -0.465 51.580 52.037 0.012 0.000 0.900 75 A CB 1.162 20.303 19.000 0.235 0.000 1.319 75 A HN 0.165 nan 8.150 nan 0.000 0.494 76 T N 1.266 115.746 114.554 -0.123 0.000 2.788 76 T HA 0.490 4.840 4.350 0.001 0.000 0.296 76 T C -0.918 173.857 174.700 0.124 0.000 1.009 76 T CA 0.001 62.022 62.100 -0.133 0.000 0.949 76 T CB 0.436 69.012 68.868 -0.486 0.000 0.946 76 T HN 0.542 nan 8.240 nan 0.000 0.453 77 L N 6.260 127.577 121.223 0.157 0.000 2.319 77 L HA 0.813 5.154 4.340 0.001 0.000 0.281 77 L C -1.284 175.724 176.870 0.229 0.000 1.005 77 L CA -0.622 54.318 54.840 0.167 0.000 0.828 77 L CB 0.230 42.290 42.059 0.002 0.000 1.227 77 L HN 0.605 nan 8.230 nan 0.000 0.415 78 F N 3.480 123.381 119.950 -0.083 0.000 2.754 78 F HA 0.701 5.229 4.527 0.001 0.000 0.320 78 F C -1.311 174.435 175.800 -0.089 0.000 1.156 78 F CA -1.664 56.295 58.000 -0.069 0.000 0.950 78 F CB 0.915 39.903 39.000 -0.020 0.000 1.388 78 F HN 0.141 nan 8.300 nan 0.000 0.485 79 I N 2.352 122.866 120.570 -0.093 0.000 2.328 79 I HA 0.214 4.385 4.170 0.001 0.000 0.287 79 I C 1.225 177.254 176.117 -0.147 0.000 1.012 79 I CA -0.470 60.711 61.300 -0.200 0.000 1.195 79 I CB 1.560 39.506 38.000 -0.090 0.000 1.350 79 I HN 0.864 nan 8.210 nan 0.000 0.464 80 Q N 3.576 123.172 119.800 -0.339 0.000 2.124 80 Q HA -0.337 4.004 4.340 0.001 0.000 0.215 80 Q C 2.125 178.043 176.000 -0.136 0.000 1.015 80 Q CA 3.069 58.686 55.803 -0.310 0.000 0.890 80 Q CB 0.042 28.609 28.738 -0.285 0.000 0.966 80 Q HN 0.876 nan 8.270 nan 0.000 0.412 81 S N -0.425 115.229 115.700 -0.077 0.000 2.469 81 S HA -0.142 4.328 4.470 0.001 0.000 0.238 81 S C 1.217 175.836 174.600 0.031 0.000 0.998 81 S CA 1.287 59.474 58.200 -0.022 0.000 0.957 81 S CB -0.219 62.961 63.200 -0.034 0.000 0.764 81 S HN 0.468 nan 8.310 nan 0.000 0.514 82 E N 0.672 120.911 120.200 0.065 0.000 2.502 82 E HA 0.103 4.453 4.350 0.001 0.000 0.194 82 E C -0.414 176.270 176.600 0.140 0.000 1.062 82 E CA 0.184 56.641 56.400 0.096 0.000 0.867 82 E CB 0.207 29.970 29.700 0.105 0.000 0.888 82 E HN 0.424 nan 8.360 nan 0.000 0.510 83 V N 2.739 122.770 119.914 0.195 0.000 2.284 83 V HA 0.119 4.240 4.120 0.001 0.000 0.274 83 V C -1.915 174.339 176.094 0.267 0.000 1.023 83 V CA -1.294 61.167 62.300 0.270 0.000 0.808 83 V CB 1.416 33.523 31.823 0.473 0.000 1.035 83 V HN -0.109 nan 8.190 nan 0.000 0.445 84 P HA -0.101 nan 4.420 nan 0.000 0.222 84 P C 1.643 179.013 177.300 0.116 0.000 1.147 84 P CA 1.304 64.472 63.100 0.113 0.000 0.790 84 P CB 0.348 32.086 31.700 0.063 0.000 0.780 85 A N -0.883 122.004 122.820 0.110 0.000 2.076 85 A HA -0.254 4.066 4.320 0.001 0.000 0.220 85 A C 1.835 179.400 177.584 -0.032 0.000 1.160 85 A CA 1.661 53.703 52.037 0.008 0.000 0.653 85 A CB -1.530 17.428 19.000 -0.071 0.000 0.801 85 A HN 0.244 nan 8.150 nan 0.000 0.455 86 H N -0.658 118.433 119.070 0.035 0.000 2.326 86 H HA 0.117 4.674 4.556 0.001 0.000 0.301 86 H C 2.421 177.759 175.328 0.018 0.000 1.081 86 H CA 1.753 57.822 56.048 0.035 0.000 1.334 86 H CB -0.116 29.703 29.762 0.094 0.000 1.385 86 H HN 0.506 nan 8.280 nan 0.000 0.504 87 A N 0.233 123.141 122.820 0.146 0.000 2.016 87 A HA -0.115 4.205 4.320 0.001 0.000 0.217 87 A C 2.101 179.747 177.584 0.103 0.000 1.162 87 A CA 0.975 53.068 52.037 0.094 0.000 0.662 87 A CB -0.172 18.863 19.000 0.058 0.000 0.812 87 A HN 0.412 nan 8.150 nan 0.000 0.450 88 Q N -0.540 119.307 119.800 0.079 0.000 2.016 88 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 88 Q C 2.476 178.529 176.000 0.089 0.000 0.978 88 Q CA 1.384 57.238 55.803 0.085 0.000 0.833 88 Q CB -0.323 28.437 28.738 0.038 0.000 0.895 88 Q HN 0.657 nan 8.270 nan 0.000 0.427 89 A N 1.006 123.830 122.820 0.005 0.000 1.877 89 A HA -0.148 4.173 4.320 0.001 0.000 0.216 89 A C 2.305 179.875 177.584 -0.023 0.000 1.186 89 A CA 1.633 53.642 52.037 -0.046 0.000 0.620 89 A CB -1.010 17.907 19.000 -0.139 0.000 0.822 89 A HN 0.426 nan 8.150 nan 0.000 0.443 90 A N -0.887 121.937 122.820 0.007 0.000 1.958 90 A HA -0.156 4.164 4.320 0.001 0.000 0.221 90 A C 1.430 179.049 177.584 0.058 0.000 1.178 90 A CA 1.102 53.149 52.037 0.017 0.000 0.642 90 A CB -0.838 18.189 19.000 0.045 0.000 0.816 90 A HN 0.818 nan 8.150 nan 0.000 0.453 94 Q N -0.090 119.532 119.800 -0.296 0.000 2.230 94 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 94 Q C 2.033 177.811 176.000 -0.370 0.000 0.963 94 Q CA 1.726 57.352 55.803 -0.295 0.000 0.866 94 Q CB 0.122 28.694 28.738 -0.277 0.000 0.931 94 Q HN 0.622 nan 8.270 nan 0.000 0.452 95 C N 0.187 119.189 119.300 -0.498 0.000 2.448 95 C HA -0.015 4.446 4.460 0.001 0.000 0.280 95 C C 2.246 177.096 174.990 -0.232 0.000 1.398 95 C CA 0.253 59.027 59.018 -0.407 0.000 1.774 95 C CB -0.730 26.729 27.740 -0.469 0.000 1.888 95 C HN 0.615 nan 8.230 nan 0.000 0.519 96 I N -2.037 118.398 120.570 -0.224 0.000 4.070 96 I HA 0.268 4.439 4.170 0.001 0.000 0.328 96 I C 0.632 176.509 176.117 -0.400 0.000 1.298 96 I CA 0.402 61.564 61.300 -0.230 0.000 1.173 96 I CB -0.196 37.732 38.000 -0.120 0.000 1.051 96 I HN 0.011 nan 8.210 nan 0.000 0.409 97 V N 1.888 121.601 119.914 -0.334 0.000 2.834 97 V HA 0.256 4.377 4.120 0.001 0.000 0.301 97 V C -0.665 175.242 176.094 -0.312 0.000 1.066 97 V CA -0.158 61.928 62.300 -0.357 0.000 1.052 97 V CB 1.071 32.768 31.823 -0.211 0.000 1.021 97 V HN 0.228 nan 8.190 nan 0.000 0.480 98 Y N 4.817 125.083 120.300 -0.056 0.000 2.352 98 Y HA 0.453 5.003 4.550 0.001 0.000 0.326 98 Y C 1.261 177.138 175.900 -0.039 0.000 1.166 98 Y CA -1.145 56.928 58.100 -0.045 0.000 1.182 98 Y CB 0.957 39.395 38.460 -0.037 0.000 1.216 98 Y HN 0.448 nan 8.280 nan 0.000 0.474 99 I N 1.001 121.660 120.570 0.148 0.000 2.208 99 I HA -0.254 3.917 4.170 0.001 0.000 0.245 99 I C 2.212 178.368 176.117 0.064 0.000 1.097 99 I CA 1.764 63.108 61.300 0.074 0.000 1.363 99 I CB -1.121 36.912 38.000 0.054 0.000 1.051 99 I HN 0.921 nan 8.210 nan 0.000 0.413 100 G N 1.211 110.054 108.800 0.072 0.000 2.513 100 G HA2 -0.269 3.692 3.960 0.001 0.000 0.219 100 G HA3 -0.269 3.692 3.960 0.001 0.000 0.219 100 G C 1.512 176.444 174.900 0.053 0.000 1.160 100 G CA 0.836 45.964 45.100 0.047 0.000 0.767 100 G HN 0.493 nan 8.290 nan 0.000 0.571 101 E N 0.226 120.478 120.200 0.086 0.000 2.085 101 E HA -0.083 4.267 4.350 0.001 0.000 0.194 101 E C 2.621 179.232 176.600 0.018 0.000 0.994 101 E CA 0.735 57.167 56.400 0.054 0.000 0.801 101 E CB -0.264 29.470 29.700 0.056 0.000 0.743 101 E HN 0.426 nan 8.360 nan 0.000 0.453 102 L N 0.902 122.132 121.223 0.011 0.000 2.083 102 L HA -0.183 4.158 4.340 0.001 0.000 0.209 102 L C 2.307 179.184 176.870 0.012 0.000 1.083 102 L CA 1.219 56.053 54.840 -0.010 0.000 0.752 102 L CB -0.338 41.712 42.059 -0.015 0.000 0.899 102 L HN 0.118 nan 8.230 nan 0.000 0.433 103 E N -0.456 119.759 120.200 0.024 0.000 2.158 103 E HA -0.068 4.283 4.350 0.001 0.000 0.191 103 E C 1.127 177.742 176.600 0.025 0.000 0.982 103 E CA 0.081 56.499 56.400 0.030 0.000 0.823 103 E CB 0.190 29.908 29.700 0.028 0.000 0.766 103 E HN 0.348 nan 8.360 nan 0.000 0.468 119 S N 3.591 119.334 115.700 0.071 0.000 2.537 119 S HA 0.421 4.891 4.470 0.001 0.000 0.286 119 S C 1.539 176.184 174.600 0.075 0.000 1.299 119 S CA 0.405 58.646 58.200 0.068 0.000 1.067 119 S CB 1.492 64.732 63.200 0.066 0.000 0.864 119 S HN 1.718 nan 8.310 nan 0.000 0.494 120 A N 4.732 127.593 122.820 0.068 0.000 2.024 120 A HA 0.077 4.398 4.320 0.001 0.000 0.220 120 A C 2.110 179.755 177.584 0.101 0.000 1.164 120 A CA 1.635 53.718 52.037 0.077 0.000 0.643 120 A CB -1.319 17.720 19.000 0.066 0.000 0.806 120 A HN 1.139 nan 8.150 nan 0.000 0.451 121 G N -0.960 107.899 108.800 0.097 0.000 2.484 121 G HA2 0.006 3.967 3.960 0.001 0.000 0.218 121 G HA3 0.006 3.967 3.960 0.001 0.000 0.218 121 G C 1.151 176.187 174.900 0.227 0.000 1.130 121 G CA 0.508 45.683 45.100 0.126 0.000 0.784 121 G HN 0.348 nan 8.290 nan 0.000 0.543 122 L N -0.070 121.267 121.223 0.190 0.000 2.456 122 L HA 0.178 4.519 4.340 0.001 0.000 0.224 122 L C 2.233 179.377 176.870 0.456 0.000 1.148 122 L CA 0.929 55.915 54.840 0.244 0.000 0.825 122 L CB -0.223 41.914 42.059 0.130 0.000 0.937 122 L HN 0.249 nan 8.230 nan 0.000 0.450 123 L N -1.547 119.849 121.223 0.289 0.000 2.609 123 L HA 0.068 4.409 4.340 0.001 0.000 0.230 123 L C 1.925 178.808 176.870 0.022 0.000 1.087 123 L CA 1.096 56.031 54.840 0.158 0.000 0.874 123 L CB 0.003 42.123 42.059 0.101 0.000 1.114 123 L HN 0.305 nan 8.230 nan 0.000 0.488 124 T N -4.508 110.090 114.554 0.072 0.000 2.975 124 T HA 0.011 4.362 4.350 0.001 0.000 0.257 124 T C 1.718 176.393 174.700 -0.042 0.000 1.003 124 T CA 0.455 62.551 62.100 -0.007 0.000 0.932 124 T CB -0.628 68.274 68.868 0.056 0.000 1.087 124 T HN 0.341 nan 8.240 nan 0.000 0.512 125 Y N 1.868 122.187 120.300 0.032 0.000 2.384 125 Y HA 0.178 4.729 4.550 0.001 0.000 0.289 125 Y C -1.229 174.720 175.900 0.082 0.000 1.152 125 Y CA 0.206 58.330 58.100 0.041 0.000 1.258 125 Y CB -2.066 36.478 38.460 0.141 0.000 0.979 125 Y HN 0.257 nan 8.280 nan 0.000 0.549 126 P HA -0.037 nan 4.420 nan 0.000 0.218 126 P C -1.192 176.001 177.300 -0.178 0.000 1.152 126 P CA 1.578 64.401 63.100 -0.462 0.000 0.826 126 P CB -0.946 30.446 31.700 -0.514 0.000 0.790 127 P HA -0.060 nan 4.420 nan 0.000 0.219 127 P C 0.950 178.207 177.300 -0.072 0.000 1.150 127 P CA 0.755 63.784 63.100 -0.118 0.000 0.814 127 P CB -0.128 31.501 31.700 -0.119 0.000 0.787 131 A N 0.755 123.487 122.820 -0.147 0.000 1.902 131 A HA -0.107 4.214 4.320 0.001 0.000 0.217 131 A C 1.567 179.001 177.584 -0.250 0.000 1.181 131 A CA 2.293 54.222 52.037 -0.179 0.000 0.623 131 A CB -0.667 18.257 19.000 -0.126 0.000 0.818 131 A HN 0.468 nan 8.150 nan 0.000 0.443 132 D N 0.155 120.483 120.400 -0.119 0.000 2.106 132 D HA -0.172 4.468 4.640 0.001 0.000 0.191 132 D C 1.823 177.675 176.300 -0.747 0.000 0.997 132 D CA 1.602 55.531 54.000 -0.118 0.000 0.834 132 D CB -0.363 40.481 40.800 0.073 0.000 0.956 132 D HN 0.552 nan 8.370 nan 0.000 0.448 133 I N 0.416 120.588 120.570 -0.663 0.000 2.094 133 I HA -0.216 3.954 4.170 0.001 0.000 0.234 133 I C 2.469 178.369 176.117 -0.361 0.000 1.063 133 I CA 0.635 61.555 61.300 -0.634 0.000 1.328 133 I CB -0.367 37.456 38.000 -0.295 0.000 1.058 133 I HN -0.062 nan 8.210 nan 0.000 0.400 134 L N 0.457 121.553 121.223 -0.213 0.000 2.270 134 L HA -0.260 4.081 4.340 0.001 0.000 0.217 134 L C 2.514 179.312 176.870 -0.121 0.000 1.107 134 L CA 1.150 55.991 54.840 0.002 0.000 0.772 134 L CB -0.724 41.410 42.059 0.125 0.000 0.902 134 L HN 0.355 nan 8.230 nan 0.000 0.439 135 L N -1.382 119.588 121.223 -0.421 0.000 2.131 135 L HA -0.221 4.119 4.340 0.001 0.000 0.210 135 L C 1.630 177.951 176.870 -0.915 0.000 1.092 135 L CA 1.335 55.712 54.840 -0.772 0.000 0.759 135 L CB -0.289 41.074 42.059 -1.160 0.000 0.903 135 L HN 0.279 nan 8.230 nan 0.000 0.435 136 Y N -1.341 118.786 120.300 -0.288 0.000 2.524 136 Y HA 0.173 4.724 4.550 0.001 0.000 0.266 136 Y C 0.608 176.432 175.900 -0.126 0.000 1.180 136 Y CA -0.716 57.221 58.100 -0.272 0.000 1.244 136 Y CB -0.729 37.375 38.460 -0.594 0.000 1.125 136 Y HN 0.135 nan 8.280 nan 0.000 0.524 137 N N 0.418 119.079 118.700 -0.066 0.000 2.725 137 N HA -0.193 4.547 4.740 0.001 0.000 0.251 137 N C -0.034 175.519 175.510 0.072 0.000 1.031 137 N CA 0.959 54.004 53.050 -0.009 0.000 0.720 137 N CB -0.717 37.758 38.487 -0.018 0.000 0.930 137 N HN 0.407 nan 8.380 nan 0.000 0.543 138 T N -2.799 111.806 114.554 0.085 0.000 2.907 138 T HA 0.117 4.467 4.350 0.001 0.000 0.298 138 T C 0.797 175.560 174.700 0.106 0.000 1.017 138 T CA -0.149 62.032 62.100 0.134 0.000 1.118 138 T CB 0.934 69.909 68.868 0.179 0.000 0.948 138 T HN 0.109 nan 8.240 nan 0.000 0.531 139 D N 2.451 122.924 120.400 0.122 0.000 2.323 139 D HA 0.203 4.844 4.640 0.001 0.000 0.218 139 D C 0.462 176.814 176.300 0.088 0.000 0.973 139 D CA 0.640 54.701 54.000 0.102 0.000 0.890 139 D CB 0.552 41.426 40.800 0.123 0.000 1.011 139 D HN 0.537 nan 8.370 nan 0.000 0.499 140 I N 0.634 121.259 120.570 0.092 0.000 2.689 140 I HA 0.253 4.424 4.170 0.001 0.000 0.299 140 I C -0.829 175.343 176.117 0.092 0.000 1.059 140 I CA -0.886 60.454 61.300 0.067 0.000 1.055 140 I CB 3.115 41.124 38.000 0.015 0.000 1.243 140 I HN -0.384 nan 8.210 nan 0.000 0.425 141 V N 5.209 125.175 119.914 0.087 0.000 2.462 141 V HA 0.308 4.429 4.120 0.001 0.000 0.288 141 V C -2.411 173.746 176.094 0.105 0.000 1.020 141 V CA -1.319 61.047 62.300 0.110 0.000 0.857 141 V CB 1.697 33.582 31.823 0.103 0.000 1.013 141 V HN 0.553 nan 8.190 nan 0.000 0.431 142 P HA 0.162 nan 4.420 nan 0.000 0.256 142 P C -0.362 177.021 177.300 0.139 0.000 1.688 142 P CA 0.249 63.456 63.100 0.178 0.000 1.162 142 P CB 0.642 32.587 31.700 0.408 0.000 1.870 143 V N 0.556 120.531 119.914 0.102 0.000 2.864 143 V HA 0.900 5.021 4.120 0.001 0.000 0.314 143 V C 0.612 176.750 176.094 0.072 0.000 1.073 143 V CA -0.809 61.544 62.300 0.087 0.000 0.956 143 V CB 1.592 33.467 31.823 0.086 0.000 1.023 143 V HN 0.362 nan 8.190 nan 0.000 0.435 144 G N 0.753 109.593 108.800 0.066 0.000 2.525 144 G HA2 0.248 4.208 3.960 0.001 0.000 0.276 144 G HA3 0.248 4.208 3.960 0.001 0.000 0.276 144 G C 0.419 175.345 174.900 0.044 0.000 1.388 144 G CA -0.001 45.130 45.100 0.052 0.000 1.050 144 G HN 0.846 nan 8.290 nan 0.000 0.520 145 E N 0.103 120.322 120.200 0.032 0.000 2.299 145 E HA -0.087 4.264 4.350 0.001 0.000 0.193 145 E C 1.865 178.474 176.600 0.014 0.000 0.998 145 E CA 0.687 57.100 56.400 0.022 0.000 0.851 145 E CB 0.052 29.762 29.700 0.017 0.000 0.795 145 E HN 0.577 nan 8.360 nan 0.000 0.492 146 D N 0.072 120.485 120.400 0.022 0.000 2.378 146 D HA -0.126 4.514 4.640 0.001 0.000 0.227 146 D C 0.987 177.296 176.300 0.015 0.000 1.012 146 D CA 0.421 54.430 54.000 0.014 0.000 0.905 146 D CB -0.010 40.809 40.800 0.031 0.000 0.895 146 D HN 0.109 nan 8.370 nan 0.000 0.532 147 Q N 0.034 119.860 119.800 0.042 0.000 2.179 147 Q HA 0.117 4.458 4.340 0.001 0.000 0.213 147 Q C 1.500 177.521 176.000 0.035 0.000 0.833 147 Q CA -0.104 55.753 55.803 0.091 0.000 0.990 147 Q CB 1.014 29.839 28.738 0.146 0.000 1.132 147 Q HN 0.241 nan 8.270 nan 0.000 0.493 148 K N 1.690 122.084 120.400 -0.010 0.000 2.009 148 K HA -0.182 4.138 4.320 0.001 0.000 0.210 148 K C 1.894 178.472 176.600 -0.037 0.000 1.049 148 K CA 1.649 57.928 56.287 -0.013 0.000 0.929 148 K CB 0.128 32.618 32.500 -0.018 0.000 0.714 148 K HN 0.080 nan 8.250 nan 0.000 0.440 149 Q N -0.987 118.749 119.800 -0.107 0.000 2.124 149 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 149 Q C 2.000 177.941 176.000 -0.098 0.000 0.977 149 Q CA 1.468 57.191 55.803 -0.134 0.000 0.850 149 Q CB -0.053 28.554 28.738 -0.218 0.000 0.901 149 Q HN 0.538 nan 8.270 nan 0.000 0.429 150 H N 0.039 119.111 119.070 0.002 0.000 2.353 150 H HA -0.109 4.448 4.556 0.001 0.000 0.300 150 H C 2.032 177.344 175.328 -0.026 0.000 1.090 150 H CA 1.136 57.177 56.048 -0.012 0.000 1.327 150 H CB -0.040 29.733 29.762 0.019 0.000 1.383 150 H HN 0.264 nan 8.280 nan 0.000 0.508 151 I N 0.873 121.504 120.570 0.101 0.000 2.439 151 I HA -0.128 4.042 4.170 0.001 0.000 0.251 151 I C 1.922 178.045 176.117 0.010 0.000 1.139 151 I CA 0.773 62.099 61.300 0.044 0.000 1.438 151 I CB -0.500 37.526 38.000 0.043 0.000 1.085 151 I HN 0.162 nan 8.210 nan 0.000 0.427 152 E N 0.970 121.173 120.200 0.005 0.000 2.150 152 E HA -0.176 4.175 4.350 0.001 0.000 0.193 152 E C 2.202 178.790 176.600 -0.020 0.000 0.985 152 E CA 0.881 57.276 56.400 -0.009 0.000 0.814 152 E CB -0.323 29.370 29.700 -0.012 0.000 0.752 152 E HN 0.393 nan 8.360 nan 0.000 0.466 153 L N 1.039 122.251 121.223 -0.018 0.000 2.095 153 L HA -0.071 4.269 4.340 0.001 0.000 0.204 153 L C 2.511 179.338 176.870 -0.073 0.000 1.080 153 L CA 2.144 56.961 54.840 -0.039 0.000 0.759 153 L CB -0.802 41.241 42.059 -0.027 0.000 0.914 153 L HN 0.137 nan 8.230 nan 0.000 0.439 154 T N -1.714 112.800 114.554 -0.067 0.000 2.833 154 T HA -0.214 4.137 4.350 0.001 0.000 0.269 154 T C 2.097 176.718 174.700 -0.130 0.000 1.054 154 T CA 1.484 63.513 62.100 -0.118 0.000 1.135 154 T CB -0.305 68.500 68.868 -0.105 0.000 0.869 154 T HN 0.413 nan 8.240 nan 0.000 0.466 155 R N 0.281 120.735 120.500 -0.078 0.000 2.115 155 R HA -0.006 4.334 4.340 0.001 0.000 0.230 155 R C 2.103 178.362 176.300 -0.068 0.000 1.111 155 R CA 1.551 57.614 56.100 -0.061 0.000 0.976 155 R CB -0.094 30.190 30.300 -0.027 0.000 0.870 155 R HN 0.448 nan 8.270 nan 0.000 0.445 156 D N 0.265 120.622 120.400 -0.071 0.000 2.194 156 D HA -0.071 4.570 4.640 0.001 0.000 0.204 156 D C 1.852 178.092 176.300 -0.101 0.000 0.964 156 D CA 0.818 54.779 54.000 -0.066 0.000 0.846 156 D CB 0.108 40.877 40.800 -0.052 0.000 0.962 156 D HN 0.191 nan 8.370 nan 0.000 0.490 157 L N 0.581 121.712 121.223 -0.153 0.000 2.109 157 L HA -0.061 4.280 4.340 0.001 0.000 0.207 157 L C 2.498 179.219 176.870 -0.249 0.000 1.086 157 L CA 0.887 55.604 54.840 -0.206 0.000 0.760 157 L CB -0.363 41.538 42.059 -0.263 0.000 0.910 157 L HN -0.036 nan 8.230 nan 0.000 0.437 158 A N -0.444 122.183 122.820 -0.321 0.000 1.902 158 A HA -0.186 4.135 4.320 0.001 0.000 0.217 158 A C 2.240 179.798 177.584 -0.043 0.000 1.181 158 A CA 1.354 53.182 52.037 -0.348 0.000 0.623 158 A CB -0.308 18.543 19.000 -0.248 0.000 0.818 158 A HN 0.310 nan 8.150 nan 0.000 0.443 159 E N -0.430 119.754 120.200 -0.027 0.000 2.028 159 E HA -0.191 4.159 4.350 0.001 0.000 0.191 159 E C 2.249 178.874 176.600 0.041 0.000 0.988 159 E CA 1.177 57.591 56.400 0.024 0.000 0.799 159 E CB -0.346 29.356 29.700 0.003 0.000 0.755 159 E HN 0.638 nan 8.360 nan 0.000 0.447 160 R N -0.376 120.128 120.500 0.006 0.000 2.105 160 R HA -0.155 4.186 4.340 0.001 0.000 0.239 160 R C 2.337 178.667 176.300 0.050 0.000 1.135 160 R CA 1.216 57.315 56.100 -0.002 0.000 0.967 160 R CB -0.359 29.905 30.300 -0.060 0.000 0.861 160 R HN 0.112 nan 8.270 nan 0.000 0.442 161 F N 1.541 121.473 119.950 -0.029 0.000 2.113 161 F HA -0.127 4.400 4.527 0.001 0.000 0.297 161 F C 1.677 177.585 175.800 0.179 0.000 1.103 161 F CA 1.442 59.510 58.000 0.113 0.000 1.248 161 F CB -0.113 38.907 39.000 0.035 0.000 0.999 161 F HN 0.072 nan 8.300 nan 0.000 0.475 162 N N 0.441 119.368 118.700 0.378 0.000 2.585 162 N HA -0.115 4.625 4.740 0.001 0.000 0.188 162 N C 1.242 176.824 175.510 0.121 0.000 1.102 162 N CA 0.970 54.188 53.050 0.280 0.000 0.920 162 N CB -0.174 38.445 38.487 0.220 0.000 0.963 162 N HN 0.464 nan 8.380 nan 0.000 0.447 163 K N -0.357 120.073 120.400 0.050 0.000 2.367 163 K HA 0.143 4.463 4.320 0.001 0.000 0.198 163 K C 1.903 178.444 176.600 -0.098 0.000 1.132 163 K CA -0.094 56.185 56.287 -0.014 0.000 0.941 163 K CB 0.529 33.023 32.500 -0.011 0.000 1.052 163 K HN -0.069 nan 8.250 nan 0.000 0.507 164 R N 0.229 120.623 120.500 -0.177 0.000 2.066 164 R HA -0.039 4.302 4.340 0.001 0.000 0.232 164 R C 0.184 176.145 176.300 -0.565 0.000 1.131 164 R CA 1.351 57.212 56.100 -0.397 0.000 0.955 164 R CB -0.094 29.894 30.300 -0.520 0.000 0.851 164 R HN -0.034 nan 8.270 nan 0.000 0.432 165 Y N -0.825 119.280 120.300 -0.326 0.000 2.618 165 Y HA 0.499 5.050 4.550 0.001 0.000 0.326 165 Y C 0.956 176.800 175.900 -0.094 0.000 1.168 165 Y CA -1.041 56.882 58.100 -0.295 0.000 1.269 165 Y CB 0.410 38.492 38.460 -0.629 0.000 1.388 165 Y HN 0.161 nan 8.280 nan 0.000 0.528 166 G N 0.584 109.481 108.800 0.162 0.000 2.368 166 G HA2 -0.047 3.913 3.960 0.001 0.000 0.233 166 G HA3 -0.047 3.913 3.960 0.001 0.000 0.233 166 G C -0.190 174.837 174.900 0.211 0.000 1.267 166 G CA -0.461 44.724 45.100 0.142 0.000 0.873 166 G HN 0.682 nan 8.290 nan 0.000 0.539 167 E N 2.136 122.430 120.200 0.156 0.000 2.341 167 E HA 0.044 4.395 4.350 0.001 0.000 0.256 167 E C 0.551 177.231 176.600 0.134 0.000 1.125 167 E CA -0.224 56.281 56.400 0.174 0.000 0.939 167 E CB 0.076 29.841 29.700 0.109 0.000 0.991 167 E HN 0.463 nan 8.360 nan 0.000 0.458 168 L N 4.183 125.508 121.223 0.170 0.000 2.575 168 L HA 0.241 4.582 4.340 0.001 0.000 0.228 168 L C 0.038 176.717 176.870 -0.318 0.000 1.075 168 L CA -0.143 54.620 54.840 -0.129 0.000 0.867 168 L CB 0.296 42.172 42.059 -0.305 0.000 1.097 168 L HN 0.470 nan 8.230 nan 0.000 0.485 169 F N -0.343 119.581 119.950 -0.043 0.000 2.480 169 F HA 0.314 4.842 4.527 0.001 0.000 0.329 169 F C 0.717 176.491 175.800 -0.044 0.000 1.091 169 F CA -0.694 57.250 58.000 -0.092 0.000 0.972 169 F CB 1.598 40.519 39.000 -0.132 0.000 1.150 169 F HN -0.318 nan 8.300 nan 0.000 0.467 170 T N 3.994 118.622 114.554 0.124 0.000 2.907 170 T HA 0.317 4.667 4.350 0.001 0.000 0.298 170 T C -0.118 174.641 174.700 0.098 0.000 1.017 170 T CA -0.120 62.036 62.100 0.094 0.000 1.118 170 T CB 0.403 69.309 68.868 0.064 0.000 0.948 170 T HN 0.162 nan 8.240 nan 0.000 0.531 171 I N 6.688 127.300 120.570 0.069 0.000 2.322 171 I HA 0.252 4.423 4.170 0.001 0.000 0.292 171 I C -1.574 174.567 176.117 0.039 0.000 1.060 171 I CA -2.074 59.251 61.300 0.042 0.000 1.309 171 I CB 0.650 38.670 38.000 0.034 0.000 1.415 171 I HN 0.439 nan 8.210 nan 0.000 0.492 172 P HA 0.293 nan 4.420 nan 0.000 0.276 172 P C -1.101 176.219 177.300 0.032 0.000 1.252 172 P CA -0.551 62.571 63.100 0.036 0.000 0.802 172 P CB 0.974 32.690 31.700 0.025 0.000 1.035 173 E N -0.142 120.083 120.200 0.041 0.000 2.343 173 E HA 0.684 5.035 4.350 0.001 0.000 0.270 173 E C -1.491 175.134 176.600 0.041 0.000 0.895 173 E CA -1.389 55.033 56.400 0.037 0.000 0.767 173 E CB 1.747 31.470 29.700 0.038 0.000 1.248 173 E HN 0.370 nan 8.360 nan 0.000 0.440 174 A N 2.993 125.836 122.820 0.038 0.000 2.252 174 A HA 0.657 4.977 4.320 0.001 0.000 0.309 174 A C -0.369 177.238 177.584 0.038 0.000 1.285 174 A CA -0.513 51.551 52.037 0.044 0.000 0.900 174 A CB 0.180 19.207 19.000 0.044 0.000 1.157 174 A HN 0.745 nan 8.150 nan 0.000 0.536 175 R N 1.909 122.432 120.500 0.039 0.000 2.629 175 R HA 0.575 4.915 4.340 0.001 0.000 0.266 175 R C -2.180 174.134 176.300 0.022 0.000 1.051 175 R CA -0.695 55.420 56.100 0.024 0.000 0.895 175 R CB 0.963 31.271 30.300 0.014 0.000 1.246 175 R HN 0.444 nan 8.270 nan 0.000 0.459 176 I N 3.477 124.052 120.570 0.008 0.000 2.388 176 I HA 0.343 4.513 4.170 0.001 0.000 0.281 176 I C -2.115 173.950 176.117 -0.086 0.000 1.046 176 I CA -2.482 58.811 61.300 -0.012 0.000 1.187 176 I CB 1.628 39.638 38.000 0.017 0.000 1.351 176 I HN 0.409 nan 8.210 nan 0.000 0.472 177 P HA -0.021 nan 4.420 nan 0.000 0.261 177 P C -0.265 176.922 177.300 -0.189 0.000 1.183 177 P CA 0.083 63.084 63.100 -0.166 0.000 0.761 177 P CB 0.255 31.802 31.700 -0.256 0.000 0.785 178 K N -0.125 120.208 120.400 -0.110 0.000 3.162 178 K HA -0.109 4.211 4.320 0.001 0.000 0.268 178 K C -0.404 176.132 176.600 -0.107 0.000 1.062 178 K CA 0.143 56.368 56.287 -0.104 0.000 0.769 178 K CB -2.418 30.007 32.500 -0.125 0.000 1.274 178 K HN 0.288 nan 8.250 nan 0.000 0.478 179 V N 0.182 120.051 119.914 -0.074 0.000 2.539 179 V HA 0.072 4.192 4.120 0.001 0.000 0.300 179 V C 1.706 177.774 176.094 -0.044 0.000 1.019 179 V CA 0.708 62.978 62.300 -0.051 0.000 1.160 179 V CB 0.575 32.385 31.823 -0.022 0.000 0.901 179 V HN 0.443 nan 8.190 nan 0.000 0.481 180 G N 2.993 111.765 108.800 -0.047 0.000 2.588 180 G HA2 0.575 4.535 3.960 0.001 0.000 0.281 180 G HA3 0.575 4.535 3.960 0.001 0.000 0.281 180 G C 0.245 175.139 174.900 -0.011 0.000 1.236 180 G CA -0.329 44.748 45.100 -0.040 0.000 0.969 180 G HN 1.285 nan 8.290 nan 0.000 0.504 181 A N -0.374 122.446 122.820 0.000 0.000 2.483 181 A HA 0.423 4.743 4.320 0.001 0.000 0.238 181 A C 0.890 178.493 177.584 0.031 0.000 1.070 181 A CA -0.183 51.868 52.037 0.025 0.000 0.770 181 A CB 0.115 19.138 19.000 0.040 0.000 1.008 181 A HN 0.701 nan 8.150 nan 0.000 0.497 182 R N 2.313 122.838 120.500 0.042 0.000 2.248 182 R HA 0.288 4.628 4.340 0.001 0.000 0.337 182 R C -0.174 176.154 176.300 0.048 0.000 1.085 182 R CA -0.524 55.601 56.100 0.041 0.000 0.934 182 R CB -0.200 30.124 30.300 0.040 0.000 1.034 182 R HN 0.592 nan 8.270 nan 0.000 0.465 186 L N 2.771 123.998 121.223 0.007 0.000 2.341 186 L HA 0.123 4.463 4.340 0.001 0.000 0.214 186 L C 2.081 178.935 176.870 -0.026 0.000 1.115 186 L CA 1.292 56.120 54.840 -0.021 0.000 0.820 186 L CB 0.031 42.066 42.059 -0.041 0.000 0.944 186 L HN 0.723 nan 8.230 nan 0.000 0.452 187 V N -4.937 114.967 119.914 -0.016 0.000 3.572 187 V HA 0.235 4.356 4.120 0.001 0.000 0.260 187 V C 0.182 176.274 176.094 -0.004 0.000 1.324 187 V CA 0.032 62.323 62.300 -0.015 0.000 1.068 187 V CB 0.708 32.518 31.823 -0.020 0.000 0.837 187 V HN 0.084 nan 8.190 nan 0.000 0.450 188 D N 2.012 122.415 120.400 0.004 0.000 2.464 188 D HA 0.427 5.067 4.640 0.001 0.000 0.243 188 D C -1.873 174.431 176.300 0.008 0.000 1.104 188 D CA -2.013 51.992 54.000 0.007 0.000 0.883 188 D CB 2.115 42.922 40.800 0.013 0.000 1.050 188 D HN 0.217 nan 8.370 nan 0.000 0.524 189 P HA -0.088 nan 4.420 nan 0.000 0.226 189 P C 1.051 178.352 177.300 0.002 0.000 1.146 189 P CA 0.732 63.831 63.100 -0.001 0.000 0.773 189 P CB 0.388 32.081 31.700 -0.011 0.000 0.772 190 T N -1.622 112.934 114.554 0.004 0.000 3.088 190 T HA 0.043 4.393 4.350 0.001 0.000 0.259 190 T C 0.823 175.530 174.700 0.011 0.000 1.122 190 T CA 0.774 62.877 62.100 0.005 0.000 1.095 190 T CB -0.075 68.795 68.868 0.004 0.000 0.930 190 T HN -0.051 nan 8.240 nan 0.000 0.508 191 K N 1.699 122.109 120.400 0.017 0.000 2.318 191 K HA 0.433 4.754 4.320 0.001 0.000 0.249 191 K C -0.125 176.492 176.600 0.029 0.000 0.942 191 K CA -0.824 55.476 56.287 0.022 0.000 0.808 191 K CB 1.606 34.121 32.500 0.025 0.000 1.189 191 K HN -0.050 nan 8.250 nan 0.000 0.428 195 K N 0.978 121.172 120.400 -0.344 0.000 2.486 195 K HA 0.143 4.463 4.320 0.001 0.000 0.194 195 K C 0.653 176.950 176.600 -0.506 0.000 1.033 195 K CA 1.347 57.215 56.287 -0.698 0.000 1.004 195 K CB -0.103 32.152 32.500 -0.408 0.000 0.798 195 K HN 0.329 nan 8.250 nan 0.000 0.495 196 S N 0.289 115.850 115.700 -0.232 0.000 2.561 196 S HA 0.088 4.559 4.470 0.001 0.000 0.245 196 S C -0.415 174.183 174.600 -0.003 0.000 1.001 196 S CA -0.807 57.337 58.200 -0.094 0.000 1.002 196 S CB -0.022 63.144 63.200 -0.056 0.000 0.805 196 S HN 0.211 nan 8.310 nan 0.000 0.458 197 D N 2.869 123.305 120.400 0.061 0.000 2.317 197 D HA 0.216 4.856 4.640 0.001 0.000 0.252 197 D C -1.613 174.807 176.300 0.200 0.000 1.174 197 D CA -1.826 52.276 54.000 0.168 0.000 0.866 197 D CB 1.627 42.591 40.800 0.274 0.000 1.127 197 D HN -0.018 nan 8.370 nan 0.000 0.467 198 P HA -0.139 nan 4.420 nan 0.000 0.217 198 P C 0.005 177.352 177.300 0.079 0.000 1.151 198 P CA 0.906 64.055 63.100 0.082 0.000 0.849 198 P CB 0.149 31.877 31.700 0.047 0.000 0.787 199 N N 0.198 118.936 118.700 0.063 0.000 2.416 199 N HA 0.027 4.768 4.740 0.001 0.000 0.265 199 N C -1.382 174.082 175.510 -0.076 0.000 1.195 199 N CA -1.366 51.683 53.050 -0.002 0.000 0.943 199 N CB 0.587 39.059 38.487 -0.024 0.000 1.115 199 N HN 0.085 nan 8.380 nan 0.000 0.481 200 P HA -0.182 nan 4.420 nan 0.000 0.226 200 P C 0.062 176.922 177.300 -0.734 0.000 1.146 200 P CA 1.314 64.151 63.100 -0.438 0.000 0.773 200 P CB 0.258 31.861 31.700 -0.162 0.000 0.772 201 K N -0.611 119.546 120.400 -0.406 0.000 2.379 201 K HA 0.212 4.532 4.320 0.001 0.000 0.194 201 K C 2.017 178.451 176.600 -0.277 0.000 1.031 201 K CA 0.550 56.658 56.287 -0.298 0.000 1.037 201 K CB -0.010 32.397 32.500 -0.156 0.000 0.824 201 K HN 0.017 nan 8.250 nan 0.000 0.516 202 A N 1.106 123.759 122.820 -0.279 0.000 2.167 202 A HA -0.025 4.295 4.320 0.001 0.000 0.214 202 A C 0.202 177.789 177.584 0.006 0.000 1.151 202 A CA 0.579 52.571 52.037 -0.075 0.000 0.735 202 A CB -0.338 18.691 19.000 0.048 0.000 0.802 202 A HN 0.379 nan 8.150 nan 0.000 0.467 203 Y N -2.982 117.312 120.300 -0.011 0.000 2.544 203 Y HA 0.736 5.286 4.550 0.001 0.000 0.342 203 Y C -1.153 174.738 175.900 -0.015 0.000 1.062 203 Y CA -2.479 55.615 58.100 -0.009 0.000 1.023 203 Y CB 0.634 39.091 38.460 -0.005 0.000 1.308 203 Y HN -0.081 nan 8.280 nan 0.000 0.457 204 I N 2.870 123.573 120.570 0.220 0.000 2.441 204 I HA 0.420 4.590 4.170 0.001 0.000 0.295 204 I C -0.381 175.829 176.117 0.156 0.000 0.994 204 I CA -0.701 60.677 61.300 0.130 0.000 1.144 204 I CB 2.233 40.258 38.000 0.043 0.000 1.314 204 I HN 0.768 nan 8.210 nan 0.000 0.445 205 T N 5.637 120.262 114.554 0.118 0.000 2.859 205 T HA 0.361 4.712 4.350 0.001 0.000 0.281 205 T C 1.455 176.129 174.700 -0.043 0.000 1.005 205 T CA -0.558 61.570 62.100 0.045 0.000 1.025 205 T CB 1.496 70.404 68.868 0.066 0.000 0.977 205 T HN 0.400 nan 8.240 nan 0.000 0.458 206 L N 2.787 123.948 121.223 -0.103 0.000 2.349 206 L HA -0.034 4.307 4.340 0.001 0.000 0.220 206 L C 1.537 178.286 176.870 -0.201 0.000 1.130 206 L CA 1.398 56.128 54.840 -0.184 0.000 0.791 206 L CB -0.317 41.598 42.059 -0.241 0.000 0.918 206 L HN 0.612 nan 8.230 nan 0.000 0.444 207 L N -1.408 119.708 121.223 -0.180 0.000 2.728 207 L HA 0.152 4.493 4.340 0.001 0.000 0.238 207 L C 0.106 176.935 176.870 -0.069 0.000 1.143 207 L CA -0.361 54.372 54.840 -0.179 0.000 0.937 207 L CB 0.061 41.968 42.059 -0.254 0.000 1.225 207 L HN 0.057 nan 8.230 nan 0.000 0.507 208 D N 1.551 121.925 120.400 -0.044 0.000 2.382 208 D HA 0.111 4.751 4.640 0.001 0.000 0.240 208 D C -0.177 176.117 176.300 -0.010 0.000 1.146 208 D CA 0.207 54.199 54.000 -0.014 0.000 0.897 208 D CB 1.045 41.840 40.800 -0.008 0.000 1.197 208 D HN 0.172 nan 8.370 nan 0.000 0.432 209 D N -1.083 119.318 120.400 0.002 0.000 2.277 209 D HA 0.449 5.089 4.640 0.001 0.000 0.250 209 D C 0.683 176.982 176.300 -0.001 0.000 1.032 209 D CA -0.875 53.130 54.000 0.008 0.000 0.947 209 D CB 0.901 41.711 40.800 0.017 0.000 1.159 209 D HN 0.184 nan 8.370 nan 0.000 0.460 210 A N 1.047 123.868 122.820 0.001 0.000 1.917 210 A HA -0.289 4.031 4.320 0.001 0.000 0.219 210 A C 1.966 179.546 177.584 -0.006 0.000 1.182 210 A CA 2.036 54.072 52.037 -0.003 0.000 0.633 210 A CB -0.849 18.152 19.000 0.002 0.000 0.819 210 A HN 0.547 nan 8.150 nan 0.000 0.448 211 K N -0.616 119.782 120.400 -0.004 0.000 2.113 211 K HA -0.126 4.195 4.320 0.001 0.000 0.208 211 K C 1.964 178.556 176.600 -0.014 0.000 1.047 211 K CA 2.290 58.573 56.287 -0.007 0.000 0.928 211 K CB -0.627 31.870 32.500 -0.003 0.000 0.716 211 K HN 0.543 nan 8.250 nan 0.000 0.446 212 T N 0.097 114.642 114.554 -0.016 0.000 2.896 212 T HA 0.057 4.408 4.350 0.001 0.000 0.263 212 T C 1.825 176.504 174.700 -0.035 0.000 1.050 212 T CA 1.067 63.152 62.100 -0.026 0.000 1.140 212 T CB -0.110 68.745 68.868 -0.022 0.000 0.877 212 T HN 0.090 nan 8.240 nan 0.000 0.457 213 I N 1.313 121.867 120.570 -0.027 0.000 2.202 213 I HA -0.149 4.021 4.170 0.001 0.000 0.242 213 I C 2.642 178.736 176.117 -0.038 0.000 1.091 213 I CA 1.304 62.585 61.300 -0.031 0.000 1.368 213 I CB -0.350 37.636 38.000 -0.023 0.000 1.058 213 I HN 0.292 nan 8.210 nan 0.000 0.410 214 E N 0.728 120.910 120.200 -0.030 0.000 2.012 214 E HA -0.257 4.094 4.350 0.001 0.000 0.197 214 E C 2.145 178.722 176.600 -0.038 0.000 1.007 214 E CA 0.995 57.377 56.400 -0.031 0.000 0.816 214 E CB -0.259 29.430 29.700 -0.019 0.000 0.762 214 E HN 0.236 nan 8.360 nan 0.000 0.451 215 K N 1.416 121.796 120.400 -0.034 0.000 2.030 215 K HA -0.231 4.089 4.320 0.001 0.000 0.222 215 K C 1.991 178.561 176.600 -0.051 0.000 1.056 215 K CA 1.631 57.895 56.287 -0.038 0.000 0.957 215 K CB -0.482 31.995 32.500 -0.038 0.000 0.727 215 K HN 0.046 nan 8.250 nan 0.000 0.452 216 K N 0.131 120.494 120.400 -0.062 0.000 2.160 216 K HA -0.122 4.198 4.320 0.001 0.000 0.206 216 K C 2.087 178.641 176.600 -0.076 0.000 1.047 216 K CA 1.335 57.575 56.287 -0.078 0.000 0.930 216 K CB -0.098 32.347 32.500 -0.092 0.000 0.720 216 K HN 0.217 nan 8.250 nan 0.000 0.450 217 I N 0.735 121.261 120.570 -0.073 0.000 2.400 217 I HA -0.183 3.987 4.170 0.001 0.000 0.248 217 I C 2.401 178.467 176.117 -0.086 0.000 1.109 217 I CA 0.733 61.977 61.300 -0.094 0.000 1.425 217 I CB -0.668 37.266 38.000 -0.111 0.000 1.094 217 I HN 0.177 nan 8.210 nan 0.000 0.425 218 K N 1.885 122.249 120.400 -0.060 0.000 1.977 218 K HA -0.143 4.178 4.320 0.001 0.000 0.218 218 K C 1.205 177.785 176.600 -0.033 0.000 1.051 218 K CA 1.539 57.803 56.287 -0.040 0.000 0.953 218 K CB -0.186 32.298 32.500 -0.027 0.000 0.727 218 K HN 0.318 nan 8.250 nan 0.000 0.445 225 E N 2.570 122.750 120.200 -0.033 0.000 2.130 225 E HA -0.010 4.341 4.350 0.001 0.000 0.196 225 E C 1.549 178.067 176.600 -0.137 0.000 0.998 225 E CA 1.647 58.017 56.400 -0.049 0.000 0.806 225 E CB -0.875 28.828 29.700 0.006 0.000 0.738 225 E HN 1.309 nan 8.360 nan 0.000 0.459 226 G N 0.968 109.589 108.800 -0.298 0.000 2.143 226 G HA2 -0.295 3.665 3.960 0.001 0.000 0.248 226 G HA3 -0.295 3.665 3.960 0.001 0.000 0.248 226 G C 0.301 175.018 174.900 -0.305 0.000 0.991 226 G CA 0.716 45.452 45.100 -0.608 0.000 0.689 226 G HN 0.557 nan 8.290 nan 0.000 0.522 227 T N -1.187 113.315 114.554 -0.086 0.000 2.771 227 T HA 0.646 4.997 4.350 0.001 0.000 0.291 227 T C 0.743 175.544 174.700 0.168 0.000 0.954 227 T CA -0.830 61.283 62.100 0.023 0.000 1.045 227 T CB 1.339 70.221 68.868 0.023 0.000 0.917 227 T HN 0.441 nan 8.240 nan 0.000 0.484 228 I N 3.846 124.483 120.570 0.112 0.000 2.501 228 I HA 0.235 4.406 4.170 0.001 0.000 0.305 228 I C 0.944 177.020 176.117 -0.069 0.000 1.197 228 I CA 0.143 61.421 61.300 -0.036 0.000 1.793 228 I CB -0.633 37.220 38.000 -0.244 0.000 1.521 228 I HN 0.576 nan 8.210 nan 0.000 0.843 229 R N 2.925 123.427 120.500 0.002 0.000 2.906 229 R HA 0.481 4.822 4.340 0.001 0.000 0.258 229 R C -1.462 174.893 176.300 0.092 0.000 1.156 229 R CA -0.707 55.418 56.100 0.042 0.000 0.996 229 R CB 1.911 32.243 30.300 0.053 0.000 1.259 229 R HN 0.175 nan 8.270 nan 0.000 0.462 238 I N 2.595 123.123 120.570 -0.071 0.000 2.585 238 I HA 0.156 4.326 4.170 0.001 0.000 0.254 238 I C 2.779 178.930 176.117 0.056 0.000 1.129 238 I CA 2.240 63.490 61.300 -0.085 0.000 1.455 238 I CB -0.054 37.846 38.000 -0.167 0.000 1.111 238 I HN 0.254 nan 8.210 nan 0.000 0.433 239 S N 0.925 116.645 115.700 0.032 0.000 2.351 239 S HA -0.279 4.192 4.470 0.001 0.000 0.220 239 S C 1.992 176.705 174.600 0.189 0.000 1.035 239 S CA 1.642 59.935 58.200 0.154 0.000 1.031 239 S CB -1.470 61.659 63.200 -0.117 0.000 0.928 239 S HN 0.604 nan 8.310 nan 0.000 0.433 240 N N 2.279 121.036 118.700 0.095 0.000 2.112 240 N HA -0.193 4.548 4.740 0.001 0.000 0.200 240 N C 1.264 176.835 175.510 0.101 0.000 1.011 240 N CA 2.247 55.349 53.050 0.087 0.000 0.891 240 N CB -0.769 37.738 38.487 0.034 0.000 1.060 240 N HN 0.488 nan 8.380 nan 0.000 0.478 241 L N -0.433 120.839 121.223 0.081 0.000 2.599 241 L HA 0.200 4.540 4.340 0.001 0.000 0.230 241 L C 1.867 178.854 176.870 0.196 0.000 1.141 241 L CA 0.638 55.502 54.840 0.040 0.000 0.877 241 L CB -0.837 41.133 42.059 -0.148 0.000 1.009 241 L HN 0.222 nan 8.230 nan 0.000 0.447 242 L N -0.407 121.002 121.223 0.311 0.000 2.049 242 L HA -0.069 4.272 4.340 0.001 0.000 0.203 242 L C 2.426 179.458 176.870 0.271 0.000 1.074 242 L CA 0.827 55.884 54.840 0.362 0.000 0.749 242 L CB -0.376 41.843 42.059 0.267 0.000 0.907 242 L HN 0.330 nan 8.230 nan 0.000 0.439 243 N N 0.593 119.416 118.700 0.204 0.000 2.018 243 N HA -0.236 4.504 4.740 0.001 0.000 0.196 243 N C 1.868 177.458 175.510 0.134 0.000 1.043 243 N CA 1.695 54.830 53.050 0.142 0.000 0.856 243 N CB -0.411 38.153 38.487 0.128 0.000 1.042 243 N HN 0.271 nan 8.380 nan 0.000 0.423 244 I N 0.015 120.662 120.570 0.129 0.000 2.182 244 I HA -0.369 3.801 4.170 0.001 0.000 0.248 244 I C 2.216 178.412 176.117 0.132 0.000 1.073 244 I CA 1.588 62.952 61.300 0.106 0.000 1.335 244 I CB -0.363 37.684 38.000 0.077 0.000 1.031 244 I HN 0.201 nan 8.210 nan 0.000 0.420 245 Y N 1.568 121.909 120.300 0.067 0.000 2.177 245 Y HA -0.231 4.320 4.550 0.001 0.000 0.291 245 Y C 2.970 178.919 175.900 0.081 0.000 1.117 245 Y CA 1.696 59.846 58.100 0.082 0.000 1.114 245 Y CB -0.385 38.168 38.460 0.156 0.000 1.017 245 Y HN 0.214 nan 8.280 nan 0.000 0.505 246 S N -1.021 114.803 115.700 0.206 0.000 2.383 246 S HA -0.238 4.233 4.470 0.001 0.000 0.229 246 S C 1.974 176.566 174.600 -0.014 0.000 1.030 246 S CA 1.886 60.145 58.200 0.099 0.000 1.002 246 S CB -1.544 61.728 63.200 0.120 0.000 0.829 246 S HN 0.674 nan 8.310 nan 0.000 0.467 247 T N 0.089 114.639 114.554 -0.007 0.000 2.904 247 T HA 0.203 4.553 4.350 0.001 0.000 0.267 247 T C 1.593 176.261 174.700 -0.053 0.000 1.059 247 T CA 0.763 62.844 62.100 -0.032 0.000 1.137 247 T CB -0.570 68.283 68.868 -0.024 0.000 0.879 247 T HN 0.429 nan 8.240 nan 0.000 0.467 248 L N 1.600 122.780 121.223 -0.073 0.000 2.628 248 L HA 0.336 4.677 4.340 0.001 0.000 0.229 248 L C 2.328 179.080 176.870 -0.196 0.000 1.137 248 L CA 0.432 55.225 54.840 -0.079 0.000 0.909 248 L CB 0.037 42.075 42.059 -0.035 0.000 1.137 248 L HN 0.462 nan 8.230 nan 0.000 0.470 249 S N -1.851 113.677 115.700 -0.287 0.000 2.554 249 S HA 0.392 4.862 4.470 0.001 0.000 0.227 249 S C 1.032 175.539 174.600 -0.154 0.000 1.050 249 S CA 0.280 58.264 58.200 -0.361 0.000 0.927 249 S CB 0.783 63.498 63.200 -0.809 0.000 0.859 249 S HN 0.380 nan 8.310 nan 0.000 0.494 256 L N 0.592 121.864 121.223 0.081 0.000 2.749 256 L HA 0.281 4.621 4.340 0.001 0.000 0.242 256 L C 1.893 178.819 176.870 0.094 0.000 1.103 256 L CA 0.332 55.245 54.840 0.122 0.000 0.906 256 L CB 0.401 42.597 42.059 0.228 0.000 1.228 256 L HN 0.107 nan 8.230 nan 0.000 0.517 257 E N 0.630 120.854 120.200 0.041 0.000 2.077 257 E HA -0.214 4.137 4.350 0.001 0.000 0.193 257 E C 2.074 178.688 176.600 0.022 0.000 0.989 257 E CA 1.244 57.653 56.400 0.015 0.000 0.800 257 E CB 0.252 29.958 29.700 0.009 0.000 0.746 257 E HN 0.382 nan 8.360 nan 0.000 0.452 258 R N 0.038 120.546 120.500 0.012 0.000 2.073 258 R HA -0.156 4.184 4.340 0.001 0.000 0.229 258 R C 2.625 178.907 176.300 -0.030 0.000 1.120 258 R CA 1.509 57.607 56.100 -0.004 0.000 0.967 258 R CB -0.420 29.874 30.300 -0.011 0.000 0.862 258 R HN 0.249 nan 8.270 nan 0.000 0.436 259 Q N 0.903 120.659 119.800 -0.074 0.000 2.084 259 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 259 Q C 0.123 175.946 176.000 -0.294 0.000 0.978 259 Q CA 1.452 57.138 55.803 -0.195 0.000 0.844 259 Q CB -0.450 28.124 28.738 -0.275 0.000 0.898 259 Q HN 0.417 nan 8.270 nan 0.000 0.426 260 Y N 1.984 122.238 120.300 -0.076 0.000 2.532 260 Y HA 0.258 4.808 4.550 0.001 0.000 0.337 260 Y C -0.422 175.430 175.900 -0.080 0.000 1.274 260 Y CA -0.351 57.693 58.100 -0.094 0.000 1.817 260 Y CB -0.243 38.106 38.460 -0.185 0.000 1.769 260 Y HN 0.178 nan 8.280 nan 0.000 0.447 261 E N 0.252 120.471 120.200 0.033 0.000 2.221 261 E HA 0.500 4.850 4.350 0.001 0.000 0.268 261 E C 0.384 176.996 176.600 0.019 0.000 0.933 261 E CA -0.758 55.656 56.400 0.023 0.000 0.809 261 E CB 1.755 31.458 29.700 0.004 0.000 1.190 261 E HN 0.610 nan 8.360 nan 0.000 0.406 262 G N 2.342 111.150 108.800 0.014 0.000 2.338 262 G HA2 -0.314 3.646 3.960 0.001 0.000 0.296 262 G HA3 -0.314 3.646 3.960 0.001 0.000 0.296 262 G C -0.474 174.439 174.900 0.020 0.000 1.040 262 G CA 0.737 45.843 45.100 0.009 0.000 1.004 262 G HN 0.298 nan 8.290 nan 0.000 0.509 263 K N -0.864 119.553 120.400 0.029 0.000 2.523 263 K HA 0.641 4.962 4.320 0.001 0.000 0.257 263 K C 0.718 177.332 176.600 0.023 0.000 0.932 263 K CA -0.210 56.110 56.287 0.055 0.000 0.812 263 K CB 1.893 34.475 32.500 0.137 0.000 1.326 263 K HN 0.423 nan 8.250 nan 0.000 0.433 264 G N 0.169 108.973 108.800 0.007 0.000 2.583 264 G HA2 0.194 4.154 3.960 0.001 0.000 0.280 264 G HA3 0.194 4.154 3.960 0.001 0.000 0.280 264 G C -0.491 174.483 174.900 0.123 0.000 1.376 264 G CA -0.160 44.894 45.100 -0.076 0.000 1.043 264 G HN 0.550 nan 8.290 nan 0.000 0.538 265 Y N 0.541 120.861 120.300 0.034 0.000 2.466 265 Y HA 0.200 4.750 4.550 0.001 0.000 0.272 265 Y C 2.490 178.423 175.900 0.054 0.000 1.169 265 Y CA -0.653 57.490 58.100 0.072 0.000 1.285 265 Y CB -0.640 37.863 38.460 0.071 0.000 1.078 265 Y HN 0.493 nan 8.280 nan 0.000 0.523 266 G N 0.584 109.482 108.800 0.163 0.000 2.529 266 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 266 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 266 G C 1.118 176.086 174.900 0.113 0.000 1.177 266 G CA 1.915 47.079 45.100 0.106 0.000 0.773 266 G HN 0.287 nan 8.290 nan 0.000 0.573 267 V N -0.648 119.350 119.914 0.141 0.000 3.176 267 V HA 0.367 4.487 4.120 0.001 0.000 0.332 267 V C 1.209 177.395 176.094 0.152 0.000 1.414 267 V CA -0.423 61.968 62.300 0.152 0.000 1.133 267 V CB 0.062 31.996 31.823 0.185 0.000 1.088 267 V HN 0.253 nan 8.190 nan 0.000 0.473 268 F N 1.740 121.598 119.950 -0.153 0.000 2.473 268 F HA 0.303 4.831 4.527 0.001 0.000 0.294 268 F C 1.706 177.341 175.800 -0.275 0.000 1.103 268 F CA 0.958 58.702 58.000 -0.427 0.000 1.442 268 F CB 0.264 39.025 39.000 -0.398 0.000 1.097 268 F HN 0.067 nan 8.300 nan 0.000 0.547 269 K N -0.928 119.375 120.400 -0.162 0.000 2.367 269 K HA 0.318 4.639 4.320 0.001 0.000 0.195 269 K C 1.916 178.440 176.600 -0.126 0.000 1.060 269 K CA 0.583 56.707 56.287 -0.272 0.000 1.022 269 K CB 0.405 32.791 32.500 -0.189 0.000 0.894 269 K HN 0.117 nan 8.250 nan 0.000 0.540 270 A N 1.675 124.472 122.820 -0.038 0.000 1.898 270 A HA -0.129 4.191 4.320 0.001 0.000 0.214 270 A C 1.524 179.132 177.584 0.040 0.000 1.183 270 A CA 1.414 53.455 52.037 0.008 0.000 0.622 270 A CB -0.182 18.841 19.000 0.038 0.000 0.824 270 A HN 0.078 nan 8.150 nan 0.000 0.444 271 D N -0.295 120.146 120.400 0.069 0.000 2.117 271 D HA -0.131 4.509 4.640 0.001 0.000 0.197 271 D C 1.874 178.294 176.300 0.200 0.000 0.987 271 D CA 1.409 55.504 54.000 0.159 0.000 0.829 271 D CB -0.256 40.687 40.800 0.238 0.000 0.961 271 D HN 0.383 nan 8.370 nan 0.000 0.460 272 L N 0.785 122.033 121.223 0.041 0.000 2.072 272 L HA 0.039 4.379 4.340 0.001 0.000 0.205 272 L C 2.124 179.029 176.870 0.058 0.000 1.079 272 L CA 1.679 56.579 54.840 0.100 0.000 0.752 272 L CB -0.662 41.253 42.059 -0.240 0.000 0.906 272 L HN -0.057 nan 8.230 nan 0.000 0.436 273 A N -0.956 121.857 122.820 -0.012 0.000 1.986 273 A HA -0.242 4.078 4.320 0.001 0.000 0.220 273 A C 2.205 179.803 177.584 0.023 0.000 1.171 273 A CA 1.824 53.856 52.037 -0.008 0.000 0.640 273 A CB -0.553 18.434 19.000 -0.021 0.000 0.811 273 A HN 0.594 nan 8.150 nan 0.000 0.451 274 Q N -0.745 119.088 119.800 0.054 0.000 2.137 274 Q HA -0.058 4.283 4.340 0.001 0.000 0.198 274 Q C 2.439 178.469 176.000 0.051 0.000 0.960 274 Q CA 1.598 57.434 55.803 0.056 0.000 0.847 274 Q CB -0.912 27.872 28.738 0.077 0.000 0.915 274 Q HN 0.686 nan 8.270 nan 0.000 0.448 275 V N -1.092 118.867 119.914 0.075 0.000 2.427 275 V HA -0.125 3.995 4.120 0.001 0.000 0.248 275 V C 2.016 178.105 176.094 -0.009 0.000 1.051 275 V CA 1.406 63.712 62.300 0.009 0.000 1.048 275 V CB -0.461 31.310 31.823 -0.087 0.000 0.666 275 V HN 0.091 nan 8.190 nan 0.000 0.456 276 V N 0.365 120.286 119.914 0.011 0.000 2.307 276 V HA -0.160 3.960 4.120 0.001 0.000 0.245 276 V C 2.517 178.605 176.094 -0.011 0.000 1.045 276 V CA 2.524 64.824 62.300 0.000 0.000 1.024 276 V CB -0.520 31.304 31.823 0.001 0.000 0.651 276 V HN 0.508 nan 8.190 nan 0.000 0.449 277 I N -0.117 120.451 120.570 -0.004 0.000 2.286 277 I HA -0.259 3.911 4.170 0.001 0.000 0.248 277 I C 2.554 178.667 176.117 -0.007 0.000 1.115 277 I CA 1.644 62.940 61.300 -0.007 0.000 1.392 277 I CB -0.250 37.751 38.000 0.002 0.000 1.065 277 I HN 0.372 nan 8.210 nan 0.000 0.418 278 E N 0.218 120.417 120.200 -0.001 0.000 2.085 278 E HA -0.215 4.135 4.350 0.001 0.000 0.194 278 E C 2.032 178.627 176.600 -0.010 0.000 0.994 278 E CA 1.843 58.242 56.400 -0.002 0.000 0.801 278 E CB 0.097 29.798 29.700 0.001 0.000 0.743 278 E HN 0.407 nan 8.360 nan 0.000 0.453 279 T N 0.589 115.133 114.554 -0.017 0.000 2.904 279 T HA -0.028 4.322 4.350 0.001 0.000 0.267 279 T C 1.650 176.303 174.700 -0.077 0.000 1.059 279 T CA 0.585 62.672 62.100 -0.022 0.000 1.137 279 T CB 0.064 68.936 68.868 0.007 0.000 0.879 279 T HN 0.138 nan 8.240 nan 0.000 0.467 280 L N -0.058 121.115 121.223 -0.082 0.000 2.416 280 L HA 0.201 4.541 4.340 0.001 0.000 0.216 280 L C 2.672 179.497 176.870 -0.075 0.000 1.098 280 L CA 0.514 55.280 54.840 -0.124 0.000 0.840 280 L CB -0.217 41.779 42.059 -0.105 0.000 0.981 280 L HN 0.144 nan 8.230 nan 0.000 0.462 281 R N 0.546 121.027 120.500 -0.032 0.000 2.062 281 R HA -0.080 4.260 4.340 0.001 0.000 0.229 281 R C -0.541 175.772 176.300 0.022 0.000 1.128 281 R CA 1.233 57.334 56.100 0.003 0.000 0.960 281 R CB -1.028 29.277 30.300 0.010 0.000 0.855 281 R HN 0.295 nan 8.270 nan 0.000 0.432 282 P HA -0.069 nan 4.420 nan 0.000 0.229 282 P C 1.059 178.382 177.300 0.037 0.000 1.160 282 P CA 1.208 64.325 63.100 0.027 0.000 0.777 282 P CB 0.076 31.787 31.700 0.018 0.000 0.814 283 I N -0.143 120.424 120.570 -0.005 0.000 2.400 283 I HA -0.152 4.019 4.170 0.001 0.000 0.248 283 I C 2.666 178.803 176.117 0.034 0.000 1.109 283 I CA 0.983 62.275 61.300 -0.013 0.000 1.425 283 I CB -0.866 37.041 38.000 -0.155 0.000 1.094 283 I HN -0.130 nan 8.210 nan 0.000 0.425 284 Q N 0.587 120.391 119.800 0.006 0.000 2.197 284 Q HA -0.297 4.044 4.340 0.001 0.000 0.207 284 Q C 2.004 178.145 176.000 0.236 0.000 0.984 284 Q CA 1.862 57.706 55.803 0.068 0.000 0.869 284 Q CB -0.173 28.610 28.738 0.076 0.000 0.906 284 Q HN 0.532 nan 8.270 nan 0.000 0.426 285 E N 0.589 120.906 120.200 0.195 0.000 2.021 285 E HA -0.100 4.250 4.350 0.001 0.000 0.189 285 E C 1.983 178.721 176.600 0.230 0.000 0.980 285 E CA 0.491 57.021 56.400 0.217 0.000 0.803 285 E CB 0.197 29.964 29.700 0.112 0.000 0.766 285 E HN 0.184 nan 8.360 nan 0.000 0.449 286 R N -0.465 120.154 120.500 0.198 0.000 2.120 286 R HA -0.166 4.174 4.340 0.001 0.000 0.234 286 R C 2.321 178.844 176.300 0.372 0.000 1.123 286 R CA 1.185 57.429 56.100 0.240 0.000 0.975 286 R CB -0.466 29.990 30.300 0.260 0.000 0.866 286 R HN 0.323 nan 8.270 nan 0.000 0.446 287 Y N 1.066 121.479 120.300 0.187 0.000 2.181 287 Y HA -0.337 4.213 4.550 0.001 0.000 0.284 287 Y C 1.725 177.647 175.900 0.037 0.000 1.179 287 Y CA 1.966 60.113 58.100 0.079 0.000 1.179 287 Y CB -0.316 38.060 38.460 -0.140 0.000 0.973 287 Y HN 0.174 nan 8.280 nan 0.000 0.519 288 H N -3.002 116.106 119.070 0.063 0.000 2.399 288 H HA -0.013 4.543 4.556 0.001 0.000 0.300 288 H C 2.055 177.350 175.328 -0.054 0.000 1.048 288 H CA 1.156 57.168 56.048 -0.060 0.000 1.370 288 H CB -0.244 29.548 29.762 0.051 0.000 1.428 288 H HN 0.542 nan 8.280 nan 0.000 0.534 289 H N -0.481 118.608 119.070 0.032 0.000 2.319 289 H HA -0.151 4.406 4.556 0.001 0.000 0.299 289 H C 0.509 175.757 175.328 -0.133 0.000 1.092 289 H CA 1.150 57.135 56.048 -0.105 0.000 1.302 289 H CB -0.356 29.274 29.762 -0.220 0.000 1.373 289 H HN 0.300 nan 8.280 nan 0.000 0.497 293 S N 0.534 116.129 115.700 -0.174 0.000 2.562 293 S HA 0.164 4.635 4.470 0.001 0.000 0.275 293 S C 0.971 175.541 174.600 -0.050 0.000 1.281 293 S CA -0.267 57.832 58.200 -0.167 0.000 1.045 293 S CB 1.385 64.339 63.200 -0.409 0.000 0.962 293 S HN 0.219 nan 8.310 nan 0.000 0.503 294 E N 1.788 121.974 120.200 -0.023 0.000 2.401 294 E HA -0.098 4.253 4.350 0.001 0.000 0.199 294 E C 1.260 177.884 176.600 0.041 0.000 1.023 294 E CA 0.538 56.943 56.400 0.008 0.000 0.859 294 E CB 0.123 29.827 29.700 0.007 0.000 0.780 294 E HN 0.707 nan 8.360 nan 0.000 0.523 295 E N 0.203 120.441 120.200 0.063 0.000 2.435 295 E HA -0.106 4.244 4.350 0.001 0.000 0.195 295 E C 1.850 178.608 176.600 0.263 0.000 1.029 295 E CA -0.034 56.455 56.400 0.147 0.000 0.865 295 E CB 0.235 30.020 29.700 0.142 0.000 0.833 295 E HN 0.179 nan 8.360 nan 0.000 0.510 296 L N 1.534 122.903 121.223 0.243 0.000 1.973 296 L HA -0.157 4.184 4.340 0.001 0.000 0.208 296 L C 1.650 178.547 176.870 0.045 0.000 1.073 296 L CA 1.880 56.814 54.840 0.157 0.000 0.746 296 L CB -0.383 41.738 42.059 0.102 0.000 0.891 296 L HN -0.083 nan 8.230 nan 0.000 0.433 297 D N -0.731 119.691 120.400 0.036 0.000 2.357 297 D HA -0.171 4.470 4.640 0.001 0.000 0.216 297 D C 2.185 178.501 176.300 0.027 0.000 0.973 297 D CA 0.782 54.792 54.000 0.017 0.000 0.912 297 D CB 0.074 40.883 40.800 0.014 0.000 0.900 297 D HN 0.374 nan 8.370 nan 0.000 0.501 298 R N -0.851 119.678 120.500 0.049 0.000 2.221 298 R HA 0.108 4.449 4.340 0.001 0.000 0.195 298 R C 2.070 178.399 176.300 0.049 0.000 0.956 298 R CA -0.001 56.129 56.100 0.050 0.000 1.064 298 R CB 0.366 30.703 30.300 0.063 0.000 1.049 298 R HN -0.004 nan 8.270 nan 0.000 0.534 299 V N 1.508 121.455 119.914 0.055 0.000 2.594 299 V HA -0.194 3.926 4.120 0.001 0.000 0.253 299 V C 2.014 178.109 176.094 0.001 0.000 1.069 299 V CA 1.533 63.849 62.300 0.025 0.000 1.082 299 V CB -0.185 31.612 31.823 -0.043 0.000 0.680 299 V HN 0.290 nan 8.190 nan 0.000 0.469 300 L N -0.654 120.569 121.223 -0.001 0.000 2.341 300 L HA -0.027 4.314 4.340 0.001 0.000 0.214 300 L C 1.999 178.893 176.870 0.041 0.000 1.115 300 L CA 0.773 55.622 54.840 0.014 0.000 0.820 300 L CB -0.383 41.670 42.059 -0.009 0.000 0.944 300 L HN 0.322 nan 8.230 nan 0.000 0.452 301 D N -0.316 120.104 120.400 0.032 0.000 2.194 301 D HA -0.131 4.509 4.640 0.001 0.000 0.204 301 D C 2.076 178.393 176.300 0.029 0.000 0.964 301 D CA 0.746 54.766 54.000 0.033 0.000 0.846 301 D CB 0.085 40.902 40.800 0.028 0.000 0.962 301 D HN 0.154 nan 8.370 nan 0.000 0.490 302 E N 0.302 120.517 120.200 0.025 0.000 2.216 302 E HA -0.007 4.343 4.350 0.001 0.000 0.192 302 E C 2.055 178.657 176.600 0.002 0.000 0.988 302 E CA 0.515 56.923 56.400 0.015 0.000 0.834 302 E CB 0.025 29.736 29.700 0.018 0.000 0.772 302 E HN 0.303 nan 8.360 nan 0.000 0.479 303 G N 1.140 109.953 108.800 0.021 0.000 2.404 303 G HA2 -0.180 3.780 3.960 0.001 0.000 0.214 303 G HA3 -0.180 3.780 3.960 0.001 0.000 0.214 303 G C 1.696 176.581 174.900 -0.025 0.000 1.189 303 G CA 0.908 46.026 45.100 0.030 0.000 0.789 303 G HN 0.338 nan 8.290 nan 0.000 0.533 304 A N 0.328 123.183 122.820 0.058 0.000 1.969 304 A HA 0.053 4.374 4.320 0.001 0.000 0.218 304 A C 2.111 179.688 177.584 -0.013 0.000 1.169 304 A CA 1.884 53.947 52.037 0.044 0.000 0.635 304 A CB -0.319 18.750 19.000 0.115 0.000 0.810 304 A HN 0.454 nan 8.150 nan 0.000 0.445 305 E N -0.186 120.012 120.200 -0.004 0.000 2.072 305 E HA -0.146 4.205 4.350 0.001 0.000 0.190 305 E C 1.938 178.529 176.600 -0.015 0.000 0.982 305 E CA 0.982 57.382 56.400 -0.001 0.000 0.803 305 E CB -0.051 29.653 29.700 0.006 0.000 0.755 305 E HN 0.530 nan 8.360 nan 0.000 0.453 306 K N -0.079 120.298 120.400 -0.039 0.000 2.057 306 K HA -0.109 4.212 4.320 0.001 0.000 0.207 306 K C 2.065 178.651 176.600 -0.023 0.000 1.049 306 K CA 1.018 57.282 56.287 -0.038 0.000 0.931 306 K CB -0.054 32.402 32.500 -0.073 0.000 0.714 306 K HN 0.056 nan 8.250 nan 0.000 0.440 307 A N 1.322 124.068 122.820 -0.125 0.000 1.929 307 A HA -0.137 4.184 4.320 0.001 0.000 0.216 307 A C 1.780 179.410 177.584 0.076 0.000 1.176 307 A CA 1.428 53.403 52.037 -0.103 0.000 0.628 307 A CB -0.579 17.949 19.000 -0.787 0.000 0.816 307 A HN 0.326 nan 8.150 nan 0.000 0.444 308 N N -0.883 117.830 118.700 0.023 0.000 2.166 308 N HA -0.169 4.571 4.740 0.001 0.000 0.186 308 N C 2.030 177.562 175.510 0.037 0.000 1.019 308 N CA 1.156 54.237 53.050 0.052 0.000 0.856 308 N CB -0.133 38.379 38.487 0.041 0.000 0.993 308 N HN 0.514 nan 8.380 nan 0.000 0.426 309 R N 0.545 121.066 120.500 0.035 0.000 2.070 309 R HA -0.112 4.228 4.340 0.001 0.000 0.232 309 R C 1.832 178.149 176.300 0.027 0.000 1.138 309 R CA 1.454 57.570 56.100 0.026 0.000 0.936 309 R CB -0.437 29.880 30.300 0.028 0.000 0.839 309 R HN 0.061 nan 8.270 nan 0.000 0.429 310 V N 1.027 120.987 119.914 0.076 0.000 2.295 310 V HA -0.207 3.913 4.120 0.001 0.000 0.246 310 V C 2.505 178.564 176.094 -0.058 0.000 1.049 310 V CA 1.936 64.279 62.300 0.072 0.000 1.024 310 V CB -0.717 31.255 31.823 0.247 0.000 0.648 310 V HN 0.570 nan 8.190 nan 0.000 0.447 311 A N -0.902 121.881 122.820 -0.062 0.000 1.873 311 A HA -0.195 4.126 4.320 0.001 0.000 0.215 311 A C 2.507 179.989 177.584 -0.171 0.000 1.186 311 A CA 2.052 53.934 52.037 -0.257 0.000 0.616 311 A CB -0.804 18.071 19.000 -0.209 0.000 0.823 311 A HN 0.447 nan 8.150 nan 0.000 0.442 312 S N -0.411 115.243 115.700 -0.077 0.000 2.365 312 S HA -0.141 4.329 4.470 0.001 0.000 0.225 312 S C 1.267 175.818 174.600 -0.083 0.000 1.039 312 S CA 1.458 59.622 58.200 -0.060 0.000 1.033 312 S CB -0.322 62.863 63.200 -0.025 0.000 0.887 312 S HN 0.716 nan 8.310 nan 0.000 0.447 316 R N 1.292 121.735 120.500 -0.096 0.000 2.105 316 R HA -0.088 4.252 4.340 0.001 0.000 0.239 316 R C 1.127 177.383 176.300 -0.072 0.000 1.135 316 R CA 1.312 57.372 56.100 -0.068 0.000 0.967 316 R CB 0.061 30.325 30.300 -0.060 0.000 0.861 316 R HN 0.392 nan 8.270 nan 0.000 0.442 320 Q N 2.188 121.973 119.800 -0.026 0.000 2.079 320 Q HA 0.070 4.410 4.340 0.001 0.000 0.200 320 Q C 0.940 176.939 176.000 -0.001 0.000 0.974 320 Q CA 1.535 57.332 55.803 -0.010 0.000 0.840 320 Q CB 0.016 28.746 28.738 -0.013 0.000 0.898 320 Q HN 0.213 nan 8.270 nan 0.000 0.430 324 L N 1.347 122.590 121.223 0.034 0.000 2.416 324 L HA 0.427 4.767 4.340 0.001 0.000 0.272 324 L C 1.778 178.663 176.870 0.027 0.000 1.161 324 L CA 1.117 55.980 54.840 0.038 0.000 0.845 324 L CB 0.761 42.847 42.059 0.044 0.000 1.119 324 L HN 0.497 nan 8.230 nan 0.000 0.464 325 G N 4.701 113.518 108.800 0.027 0.000 2.660 325 G HA2 -0.323 3.637 3.960 0.001 0.000 0.321 325 G HA3 -0.323 3.637 3.960 0.001 0.000 0.321 325 G C 0.202 175.111 174.900 0.014 0.000 1.246 325 G CA 0.476 45.587 45.100 0.018 0.000 1.000 325 G HN 0.687 nan 8.290 nan 0.000 0.550 326 R N 0.000 120.505 120.500 0.009 0.000 2.786 326 R HA 0.000 4.340 4.340 0.001 0.000 0.208 326 R CA 0.000 56.104 56.100 0.007 0.000 0.921 326 R CB 0.000 30.303 30.300 0.005 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535