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 3o1l_1_A DATA FIRST_RESID -14 DATA SEQUENCE KIHHHHHHEN LYFQGXRTFR LVIACPDRVG IVAKVSNFLA SHNGWITEAS DATA SEQUENCE HHSDNLSGWF FXRHEIRADT LPFDLDGFRE AFTPIAEEFS XDWRITDSAQ DATA SEQUENCE KKRVVLXASR ESHCLADLLH RWHSDELDCD IACVISNHQD LRSXVEWHDI DATA SEQUENCE PYYHVPVDPK DKEPAFAEVS RLVGHHQADV VVLARYXQIL PPQLCREYAH DATA SEQUENCE QVINIHHSFL PSFVGAKPYH QASLRGVKLI GATCHYVTEE LDAGPIIEQD DATA SEQUENCE VVRVSHRDSI ENXVRFGRDV EKXVLARGLR AHLEDRVLVH DNKTVVFD 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 -14 K HA 0.000 nan 4.320 nan 0.000 0.191 -14 K C 0.000 176.676 176.600 0.127 0.000 0.988 -14 K CA 0.000 56.387 56.287 0.167 0.000 0.838 -14 K CB 0.000 32.546 32.500 0.076 0.000 1.064 -13 I N 1.726 122.279 120.570 -0.029 0.000 2.614 -13 I HA -0.002 4.168 4.170 0.001 0.000 0.258 -13 I C 2.110 178.166 176.117 -0.102 0.000 1.189 -13 I CA 1.933 63.175 61.300 -0.098 0.000 1.462 -13 I CB -1.290 36.560 38.000 -0.250 0.000 1.092 -13 I HN 0.681 nan 8.210 nan 0.000 0.442 -12 H N -1.295 117.852 119.070 0.127 0.000 2.535 -12 H HA 0.012 4.568 4.556 -0.000 0.000 0.273 -12 H C 1.929 177.280 175.328 0.037 0.000 0.983 -12 H CA 1.552 57.645 56.048 0.076 0.000 1.238 -12 H CB -0.011 29.735 29.762 -0.026 0.000 1.412 -12 H HN 0.786 nan 8.280 nan 0.000 0.562 -11 H N -0.950 118.273 119.070 0.256 0.000 2.399 -11 H HA -0.048 4.508 4.556 0.000 0.000 0.300 -11 H C 2.306 177.820 175.328 0.309 0.000 1.048 -11 H CA 0.844 57.039 56.048 0.245 0.000 1.370 -11 H CB 0.284 30.147 29.762 0.167 0.000 1.428 -11 H HN 0.239 nan 8.280 nan 0.000 0.534 -10 H N -0.279 118.956 119.070 0.276 0.000 2.387 -10 H HA -0.170 4.386 4.556 0.001 0.000 0.299 -10 H C 2.058 177.538 175.328 0.254 0.000 1.099 -10 H CA 1.931 58.111 56.048 0.220 0.000 1.315 -10 H CB -0.135 29.707 29.762 0.134 0.000 1.380 -10 H HN 0.362 nan 8.280 nan 0.000 0.513 -9 H N -1.125 117.997 119.070 0.087 0.000 2.457 -9 H HA -0.073 4.483 4.556 0.000 0.000 0.294 -9 H C 2.162 177.534 175.328 0.074 0.000 1.064 -9 H CA 1.827 57.884 56.048 0.015 0.000 1.330 -9 H CB -0.336 29.456 29.762 0.051 0.000 1.395 -9 H HN 0.595 nan 8.280 nan 0.000 0.541 -8 H N -1.311 117.782 119.070 0.039 0.000 2.326 -8 H HA -0.103 4.454 4.556 0.001 0.000 0.301 -8 H C 2.296 177.649 175.328 0.041 0.000 1.081 -8 H CA 2.168 58.217 56.048 0.000 0.000 1.334 -8 H CB -0.309 29.495 29.762 0.071 0.000 1.385 -8 H HN 0.469 nan 8.280 nan 0.000 0.504 -7 H N 0.470 119.506 119.070 -0.057 0.000 2.326 -7 H HA -0.100 4.457 4.556 0.001 0.000 0.301 -7 H C 2.337 177.598 175.328 -0.112 0.000 1.081 -7 H CA 2.060 58.051 56.048 -0.096 0.000 1.334 -7 H CB -0.246 29.541 29.762 0.042 0.000 1.385 -7 H HN 0.723 nan 8.280 nan 0.000 0.504 -6 E N -0.301 119.748 120.200 -0.251 0.000 2.118 -6 E HA -0.262 4.088 4.350 0.001 0.000 0.195 -6 E C 2.120 178.648 176.600 -0.119 0.000 0.992 -6 E CA 1.403 57.659 56.400 -0.239 0.000 0.804 -6 E CB -0.435 29.178 29.700 -0.145 0.000 0.741 -6 E HN 0.581 nan 8.360 nan 0.000 0.458 -5 N N 1.031 119.635 118.700 -0.159 0.000 2.188 -5 N HA -0.131 4.609 4.740 0.001 0.000 0.184 -5 N C 2.065 177.498 175.510 -0.130 0.000 1.018 -5 N CA 0.996 53.968 53.050 -0.129 0.000 0.858 -5 N CB -0.040 38.305 38.487 -0.236 0.000 0.989 -5 N HN 0.308 nan 8.380 nan 0.000 0.426 -4 L N -0.300 120.783 121.223 -0.233 0.000 2.156 -4 L HA -0.118 4.222 4.340 0.001 0.000 0.208 -4 L C 2.347 179.099 176.870 -0.198 0.000 1.095 -4 L CA 0.659 55.374 54.840 -0.208 0.000 0.770 -4 L CB -0.623 41.288 42.059 -0.246 0.000 0.914 -4 L HN 0.165 nan 8.230 nan 0.000 0.439 -3 Y N 0.304 120.337 120.300 -0.444 0.000 2.181 -3 Y HA -0.239 4.311 4.550 0.001 0.000 0.288 -3 Y C 1.869 177.503 175.900 -0.444 0.000 1.146 -3 Y CA 1.612 59.373 58.100 -0.565 0.000 1.164 -3 Y CB -0.090 37.844 38.460 -0.877 0.000 0.982 -3 Y HN 0.012 nan 8.280 nan 0.000 0.515 -2 F N 0.824 120.737 119.950 -0.063 0.000 2.732 -2 F HA 0.129 4.656 4.527 0.000 0.000 0.303 -2 F C 0.979 176.724 175.800 -0.092 0.000 1.110 -2 F CA -0.283 57.674 58.000 -0.071 0.000 1.355 -2 F CB -0.735 38.290 39.000 0.043 0.000 1.081 -2 F HN 0.108 nan 8.300 nan 0.000 0.565 -1 Q N 0.356 120.168 119.800 0.021 0.000 2.368 -1 Q HA 0.510 4.851 4.340 0.001 0.000 0.237 -1 Q C 0.662 176.648 176.000 -0.024 0.000 0.987 -1 Q CA 0.112 55.915 55.803 0.000 0.000 0.896 -1 Q CB 1.218 29.936 28.738 -0.033 0.000 1.241 -1 Q HN 0.279 nan 8.270 nan 0.000 0.485 3 T N 0.505 114.991 114.554 -0.113 0.000 2.907 3 T HA 0.671 5.021 4.350 0.001 0.000 0.292 3 T C -0.704 173.998 174.700 0.002 0.000 1.043 3 T CA -0.652 61.386 62.100 -0.104 0.000 1.003 3 T CB 1.139 69.986 68.868 -0.035 0.000 1.084 3 T HN 0.154 nan 8.240 nan 0.000 0.483 4 F N 1.184 121.208 119.950 0.124 0.000 2.399 4 F HA 0.588 5.115 4.527 0.001 0.000 0.334 4 F C 1.062 176.939 175.800 0.128 0.000 1.097 4 F CA -1.421 56.678 58.000 0.165 0.000 1.076 4 F CB 1.412 40.615 39.000 0.338 0.000 1.162 4 F HN 0.451 nan 8.300 nan 0.000 0.495 5 R N 3.120 123.783 120.500 0.271 0.000 2.360 5 R HA 0.515 4.856 4.340 0.001 0.000 0.318 5 R C -1.451 174.891 176.300 0.070 0.000 0.950 5 R CA -1.008 55.182 56.100 0.150 0.000 0.837 5 R CB 1.817 32.178 30.300 0.101 0.000 1.165 5 R HN 0.434 nan 8.270 nan 0.000 0.458 6 L N 4.123 125.386 121.223 0.066 0.000 2.265 6 L HA 0.387 4.728 4.340 0.001 0.000 0.289 6 L C -1.048 175.818 176.870 -0.006 0.000 1.033 6 L CA -0.418 54.392 54.840 -0.049 0.000 0.814 6 L CB 1.653 43.657 42.059 -0.092 0.000 1.203 6 L HN 0.337 nan 8.230 nan 0.000 0.423 7 V N 7.081 127.009 119.914 0.022 0.000 2.483 7 V HA 0.538 4.658 4.120 0.001 0.000 0.297 7 V C -0.120 176.054 176.094 0.133 0.000 1.027 7 V CA -0.400 61.949 62.300 0.082 0.000 0.855 7 V CB 1.569 33.446 31.823 0.089 0.000 0.995 7 V HN 0.646 nan 8.190 nan 0.000 0.424 8 I N 3.499 124.147 120.570 0.131 0.000 2.582 8 I HA 0.850 5.020 4.170 0.001 0.000 0.292 8 I C -0.092 176.111 176.117 0.142 0.000 1.066 8 I CA -0.638 60.759 61.300 0.162 0.000 1.053 8 I CB 2.283 40.338 38.000 0.093 0.000 1.241 8 I HN 0.691 nan 8.210 nan 0.000 0.421 9 A N 5.005 127.935 122.820 0.183 0.000 2.374 9 A HA 0.904 5.225 4.320 0.001 0.000 0.305 9 A C -0.826 176.872 177.584 0.190 0.000 1.053 9 A CA -0.489 51.620 52.037 0.122 0.000 0.726 9 A CB 1.409 20.590 19.000 0.302 0.000 1.229 9 A HN 0.995 nan 8.150 nan 0.000 0.431 10 C N -0.502 118.769 119.300 -0.048 0.000 3.312 10 C HA 0.788 5.248 4.460 0.001 0.000 0.332 10 C C -3.329 171.075 174.990 -0.977 0.000 1.340 10 C CA -1.800 56.964 59.018 -0.424 0.000 1.265 10 C CB 0.991 28.632 27.740 -0.165 0.000 1.563 10 C HN 0.576 nan 8.230 nan 0.000 0.471 11 P HA 0.128 nan 4.420 nan 0.000 0.262 11 P C -0.498 176.514 177.300 -0.480 0.000 1.182 11 P CA 0.804 63.280 63.100 -1.041 0.000 0.761 11 P CB 0.349 31.642 31.700 -0.678 0.000 0.795 12 D N 4.003 124.193 120.400 -0.351 0.000 2.417 12 D HA 0.076 4.716 4.640 0.001 0.000 0.250 12 D C -0.071 176.116 176.300 -0.188 0.000 1.166 12 D CA 0.509 54.386 54.000 -0.204 0.000 0.881 12 D CB 0.204 40.949 40.800 -0.091 0.000 1.164 12 D HN 0.097 nan 8.370 nan 0.000 0.467 13 R N 2.865 123.238 120.500 -0.211 0.000 2.771 13 R HA 0.189 4.530 4.340 0.001 0.000 0.274 13 R C 0.731 176.930 176.300 -0.169 0.000 0.987 13 R CA -0.847 55.182 56.100 -0.119 0.000 0.908 13 R CB 0.887 31.210 30.300 0.038 0.000 1.213 13 R HN 0.239 nan 8.270 nan 0.000 0.468 14 V N 1.123 120.978 119.914 -0.099 0.000 2.380 14 V HA -0.151 3.970 4.120 0.001 0.000 0.251 14 V C 1.379 177.398 176.094 -0.125 0.000 1.063 14 V CA 2.801 65.038 62.300 -0.104 0.000 1.055 14 V CB -0.199 31.592 31.823 -0.054 0.000 0.657 14 V HN 0.930 nan 8.190 nan 0.000 0.455 15 G N -1.719 107.039 108.800 -0.070 0.000 3.502 15 G HA2 0.163 4.124 3.960 0.001 0.000 0.267 15 G HA3 0.163 4.124 3.960 0.001 0.000 0.267 15 G C 1.082 175.839 174.900 -0.239 0.000 1.090 15 G CA -0.026 45.037 45.100 -0.063 0.000 0.795 15 G HN 0.501 nan 8.290 nan 0.000 0.535 16 I N 0.181 120.440 120.570 -0.518 0.000 2.142 16 I HA -0.166 4.004 4.170 0.001 0.000 0.240 16 I C 2.606 178.419 176.117 -0.506 0.000 1.078 16 I CA 0.850 61.617 61.300 -0.889 0.000 1.343 16 I CB -0.185 37.289 38.000 -0.877 0.000 1.046 16 I HN 0.038 nan 8.210 nan 0.000 0.405 17 V N 1.087 120.769 119.914 -0.387 0.000 2.358 17 V HA -0.251 3.869 4.120 0.001 0.000 0.246 17 V C 2.739 178.809 176.094 -0.039 0.000 1.047 17 V CA 1.809 64.010 62.300 -0.165 0.000 1.035 17 V CB -1.092 30.680 31.823 -0.086 0.000 0.658 17 V HN 0.483 nan 8.190 nan 0.000 0.452 18 A N 0.152 122.938 122.820 -0.057 0.000 1.908 18 A HA -0.306 4.014 4.320 0.001 0.000 0.218 18 A C 2.266 179.871 177.584 0.035 0.000 1.181 18 A CA 2.524 54.565 52.037 0.006 0.000 0.627 18 A CB -0.467 18.533 19.000 0.001 0.000 0.818 18 A HN 0.491 nan 8.150 nan 0.000 0.445 19 K N -0.656 119.738 120.400 -0.009 0.000 2.062 19 K HA 0.011 4.331 4.320 0.001 0.000 0.205 19 K C 1.745 178.420 176.600 0.126 0.000 1.051 19 K CA 1.426 57.746 56.287 0.055 0.000 0.941 19 K CB -0.355 32.176 32.500 0.051 0.000 0.719 19 K HN 0.184 nan 8.250 nan 0.000 0.440 20 V N 1.002 120.964 119.914 0.081 0.000 2.307 20 V HA -0.246 3.874 4.120 0.001 0.000 0.245 20 V C 2.290 178.591 176.094 0.345 0.000 1.045 20 V CA 2.082 64.532 62.300 0.250 0.000 1.024 20 V CB -0.654 31.252 31.823 0.138 0.000 0.651 20 V HN 0.568 nan 8.190 nan 0.000 0.449 21 S N 0.468 116.320 115.700 0.253 0.000 2.382 21 S HA -0.267 4.203 4.470 0.001 0.000 0.228 21 S C 1.929 176.658 174.600 0.214 0.000 1.027 21 S CA 1.750 60.106 58.200 0.260 0.000 0.991 21 S CB -0.889 62.442 63.200 0.218 0.000 0.823 21 S HN 0.698 nan 8.310 nan 0.000 0.469 22 N N 0.680 119.492 118.700 0.186 0.000 2.120 22 N HA -0.161 4.579 4.740 0.001 0.000 0.188 22 N C 1.682 177.298 175.510 0.177 0.000 1.024 22 N CA 1.532 54.668 53.050 0.144 0.000 0.852 22 N CB -0.396 38.163 38.487 0.119 0.000 1.003 22 N HN 0.518 nan 8.380 nan 0.000 0.424 23 F N 1.948 121.989 119.950 0.150 0.000 2.069 23 F HA -0.138 4.389 4.527 0.001 0.000 0.298 23 F C 2.227 178.184 175.800 0.262 0.000 1.113 23 F CA 1.294 59.429 58.000 0.226 0.000 1.214 23 F CB -0.464 38.741 39.000 0.341 0.000 0.978 23 F HN -0.016 nan 8.300 nan 0.000 0.474 24 L N 0.144 121.567 121.223 0.333 0.000 2.017 24 L HA -0.204 4.136 4.340 0.001 0.000 0.208 24 L C 2.882 179.775 176.870 0.039 0.000 1.073 24 L CA 1.255 56.204 54.840 0.181 0.000 0.745 24 L CB -1.337 40.909 42.059 0.312 0.000 0.894 24 L HN 0.285 nan 8.230 nan 0.000 0.432 25 A N 0.253 123.108 122.820 0.059 0.000 1.908 25 A HA -0.249 4.071 4.320 0.001 0.000 0.218 25 A C 2.525 180.062 177.584 -0.077 0.000 1.181 25 A CA 2.199 54.242 52.037 0.010 0.000 0.627 25 A CB -0.771 18.247 19.000 0.031 0.000 0.818 25 A HN 0.550 nan 8.150 nan 0.000 0.445 26 S N -1.186 114.423 115.700 -0.152 0.000 2.423 26 S HA -0.150 4.320 4.470 0.001 0.000 0.231 26 S C 1.455 175.791 174.600 -0.441 0.000 1.014 26 S CA 1.177 59.206 58.200 -0.285 0.000 0.965 26 S CB -0.640 62.359 63.200 -0.335 0.000 0.785 26 S HN 0.683 nan 8.310 nan 0.000 0.495 27 H N 1.615 120.526 119.070 -0.265 0.000 2.517 27 H HA 0.326 4.882 4.556 0.000 0.000 0.282 27 H C 0.003 175.177 175.328 -0.257 0.000 1.023 27 H CA 0.172 56.024 56.048 -0.327 0.000 1.169 27 H CB -0.506 28.953 29.762 -0.505 0.000 1.454 27 H HN 0.530 nan 8.280 nan 0.000 0.556 28 N N -0.170 118.478 118.700 -0.087 0.000 2.776 28 N HA -0.143 4.598 4.740 0.001 0.000 0.249 28 N C 0.427 175.929 175.510 -0.013 0.000 1.111 28 N CA 0.565 53.581 53.050 -0.056 0.000 0.711 28 N CB -0.993 37.449 38.487 -0.075 0.000 1.065 28 N HN 0.429 nan 8.380 nan 0.000 0.556 29 G N -0.356 108.453 108.800 0.015 0.000 2.339 29 G HA2 0.307 4.267 3.960 0.001 0.000 0.287 29 G HA3 0.307 4.267 3.960 0.001 0.000 0.287 29 G C -0.713 174.294 174.900 0.178 0.000 1.163 29 G CA -0.389 44.754 45.100 0.071 0.000 0.872 29 G HN 0.292 nan 8.290 nan 0.000 0.464 30 W N 4.917 126.200 121.300 -0.029 0.000 2.332 30 W HA 0.559 5.219 4.660 0.000 0.000 0.306 30 W C -0.403 176.101 176.519 -0.024 0.000 1.149 30 W CA -1.903 55.422 57.345 -0.033 0.000 1.271 30 W CB 0.452 29.883 29.460 -0.049 0.000 1.243 30 W HN 0.303 nan 8.180 nan 0.000 0.459 31 I N 7.027 127.533 120.570 -0.107 0.000 2.337 31 I HA 0.067 4.237 4.170 0.001 0.000 0.291 31 I C 1.432 177.199 176.117 -0.584 0.000 1.046 31 I CA 0.076 61.210 61.300 -0.277 0.000 1.324 31 I CB 1.064 38.933 38.000 -0.219 0.000 1.409 31 I HN 0.549 nan 8.210 nan 0.000 0.494 32 T N 0.887 115.076 114.554 -0.608 0.000 3.060 32 T HA 0.206 4.556 4.350 0.001 0.000 0.249 32 T C 0.399 174.886 174.700 -0.356 0.000 1.079 32 T CA -0.073 61.637 62.100 -0.649 0.000 1.013 32 T CB 0.213 68.663 68.868 -0.695 0.000 0.975 32 T HN 0.632 nan 8.240 nan 0.000 0.518 33 E N -0.108 119.933 120.200 -0.266 0.000 2.354 33 E HA 0.593 4.944 4.350 0.001 0.000 0.283 33 E C -2.089 174.401 176.600 -0.184 0.000 0.938 33 E CA -0.849 55.441 56.400 -0.183 0.000 0.777 33 E CB 2.045 31.673 29.700 -0.119 0.000 1.222 33 E HN 0.280 nan 8.360 nan 0.000 0.423 34 A N 2.431 125.141 122.820 -0.184 0.000 2.381 34 A HA 0.682 5.003 4.320 0.001 0.000 0.299 34 A C -1.250 176.238 177.584 -0.161 0.000 1.049 34 A CA -0.581 51.362 52.037 -0.157 0.000 0.715 34 A CB 1.857 20.667 19.000 -0.316 0.000 1.222 34 A HN 0.341 nan 8.150 nan 0.000 0.428 35 S N 1.833 117.435 115.700 -0.165 0.000 2.707 35 S HA 0.555 5.025 4.470 0.001 0.000 0.303 35 S C -0.906 173.416 174.600 -0.465 0.000 1.132 35 S CA -0.416 57.504 58.200 -0.467 0.000 1.046 35 S CB 0.641 63.304 63.200 -0.895 0.000 1.004 35 S HN 0.782 nan 8.310 nan 0.000 0.483 36 H N 1.177 120.120 119.070 -0.211 0.000 2.679 36 H HA 0.618 5.175 4.556 0.001 0.000 0.367 36 H C -0.868 174.633 175.328 0.289 0.000 1.162 36 H CA -0.861 55.180 56.048 -0.011 0.000 1.181 36 H CB 1.860 31.767 29.762 0.241 0.000 1.693 36 H HN 0.668 nan 8.280 nan 0.000 0.538 37 H N 0.206 119.458 119.070 0.304 0.000 3.026 37 H HA 0.300 4.856 4.556 0.001 0.000 0.352 37 H C -1.563 174.000 175.328 0.391 0.000 1.090 37 H CA -0.506 55.765 56.048 0.372 0.000 1.268 37 H CB 1.569 31.554 29.762 0.372 0.000 1.816 37 H HN 0.507 nan 8.280 nan 0.000 0.518 38 S N 3.249 118.829 115.700 -0.201 0.000 2.475 38 S HA 0.203 4.674 4.470 0.001 0.000 0.298 38 S C -0.840 173.562 174.600 -0.330 0.000 1.119 38 S CA -0.728 57.441 58.200 -0.051 0.000 1.085 38 S CB 1.060 64.331 63.200 0.118 0.000 1.028 38 S HN 0.686 nan 8.310 nan 0.000 0.489 39 D N 1.627 122.064 120.400 0.061 0.000 2.473 39 D HA 0.244 4.884 4.640 0.001 0.000 0.226 39 D C 0.961 177.366 176.300 0.176 0.000 1.089 39 D CA -0.641 53.464 54.000 0.176 0.000 0.883 39 D CB 0.283 41.330 40.800 0.412 0.000 1.029 39 D HN 0.451 nan 8.370 nan 0.000 0.517 40 N N 3.868 122.639 118.700 0.119 0.000 2.453 40 N HA -0.128 4.613 4.740 0.001 0.000 0.183 40 N C 1.345 176.930 175.510 0.124 0.000 1.041 40 N CA 0.838 53.953 53.050 0.109 0.000 0.900 40 N CB -0.227 38.308 38.487 0.080 0.000 0.961 40 N HN 0.474 nan 8.380 nan 0.000 0.443 41 L N -0.065 121.243 121.223 0.141 0.000 2.131 41 L HA 0.009 4.350 4.340 0.001 0.000 0.206 41 L C 2.088 179.061 176.870 0.170 0.000 1.087 41 L CA 1.352 56.273 54.840 0.134 0.000 0.767 41 L CB -0.397 41.731 42.059 0.114 0.000 0.917 41 L HN 0.404 nan 8.230 nan 0.000 0.441 42 S N -0.998 114.849 115.700 0.246 0.000 2.548 42 S HA 0.145 4.615 4.470 0.001 0.000 0.215 42 S C 1.450 176.297 174.600 0.411 0.000 0.976 42 S CA 0.323 58.727 58.200 0.339 0.000 0.908 42 S CB 0.461 63.937 63.200 0.461 0.000 0.781 42 S HN 0.477 nan 8.310 nan 0.000 0.519 43 G N 0.455 109.425 108.800 0.285 0.000 2.221 43 G HA2 -0.252 3.708 3.960 0.001 0.000 0.265 43 G HA3 -0.252 3.708 3.960 0.001 0.000 0.265 43 G C -0.352 174.627 174.900 0.132 0.000 1.041 43 G CA 0.228 45.434 45.100 0.176 0.000 0.807 43 G HN 0.506 nan 8.290 nan 0.000 0.502 44 W N -1.345 119.942 121.300 -0.023 0.000 2.647 44 W HA 0.791 5.452 4.660 0.000 0.000 0.353 44 W C -0.103 176.244 176.519 -0.288 0.000 1.080 44 W CA -1.292 55.910 57.345 -0.237 0.000 1.208 44 W CB 1.101 30.246 29.460 -0.525 0.000 1.396 44 W HN 0.128 nan 8.180 nan 0.000 0.573 45 F N 2.536 122.169 119.950 -0.528 0.000 2.551 45 F HA 0.709 5.237 4.527 0.000 0.000 0.316 45 F C -1.426 173.926 175.800 -0.747 0.000 1.089 45 F CA -1.573 56.159 58.000 -0.447 0.000 0.915 45 F CB 0.775 39.600 39.000 -0.292 0.000 1.186 45 F HN 0.185 nan 8.300 nan 0.000 0.456 49 H N 2.095 121.165 119.070 0.000 0.000 2.489 49 H HA 0.217 4.773 4.556 0.001 0.000 0.343 49 H C -0.954 174.398 175.328 0.040 0.000 1.086 49 H CA -0.910 55.153 56.048 0.025 0.000 1.198 49 H CB 2.537 32.348 29.762 0.081 0.000 1.490 49 H HN 0.439 nan 8.280 nan 0.000 0.504 50 E N 3.618 123.875 120.200 0.095 0.000 2.156 50 E HA 0.353 4.703 4.350 0.001 0.000 0.279 50 E C -1.168 175.435 176.600 0.005 0.000 0.965 50 E CA -0.586 55.844 56.400 0.051 0.000 0.789 50 E CB 0.832 30.522 29.700 -0.017 0.000 1.098 50 E HN 0.401 nan 8.360 nan 0.000 0.397 51 I N 3.757 124.377 120.570 0.084 0.000 2.498 51 I HA 0.341 4.511 4.170 0.001 0.000 0.290 51 I C -0.067 176.046 176.117 -0.006 0.000 1.032 51 I CA -0.991 60.347 61.300 0.064 0.000 1.073 51 I CB 1.652 39.795 38.000 0.239 0.000 1.251 51 I HN 0.289 nan 8.210 nan 0.000 0.426 52 R N 3.882 124.341 120.500 -0.069 0.000 2.446 52 R HA 0.132 4.473 4.340 0.001 0.000 0.314 52 R C 1.010 177.222 176.300 -0.146 0.000 1.003 52 R CA 0.136 56.184 56.100 -0.086 0.000 1.018 52 R CB 0.597 30.914 30.300 0.027 0.000 0.945 52 R HN 0.920 nan 8.270 nan 0.000 0.419 53 A N 3.938 126.543 122.820 -0.358 0.000 1.908 53 A HA -0.174 4.146 4.320 0.001 0.000 0.218 53 A C 1.192 178.575 177.584 -0.335 0.000 1.181 53 A CA 1.458 53.045 52.037 -0.751 0.000 0.627 53 A CB -0.015 18.270 19.000 -1.192 0.000 0.818 53 A HN 0.614 nan 8.150 nan 0.000 0.445 54 D N -0.547 119.741 120.400 -0.186 0.000 2.363 54 D HA -0.046 4.594 4.640 0.001 0.000 0.226 54 D C 1.808 178.080 176.300 -0.048 0.000 1.020 54 D CA 1.397 55.346 54.000 -0.086 0.000 0.892 54 D CB -0.254 40.512 40.800 -0.055 0.000 0.900 54 D HN 0.667 nan 8.370 nan 0.000 0.531 55 T N -2.018 112.519 114.554 -0.029 0.000 3.088 55 T HA 0.091 4.441 4.350 0.001 0.000 0.259 55 T C 1.091 175.749 174.700 -0.071 0.000 1.122 55 T CA 0.025 62.119 62.100 -0.010 0.000 1.095 55 T CB 0.214 69.128 68.868 0.076 0.000 0.930 55 T HN -0.018 nan 8.240 nan 0.000 0.508 56 L N 2.001 123.160 121.223 -0.107 0.000 2.375 56 L HA 0.411 4.752 4.340 0.001 0.000 0.268 56 L C -1.291 175.375 176.870 -0.339 0.000 1.058 56 L CA -2.430 52.253 54.840 -0.262 0.000 0.803 56 L CB 1.605 43.554 42.059 -0.184 0.000 1.212 56 L HN -0.088 nan 8.230 nan 0.000 0.451 57 P HA 0.096 nan 4.420 nan 0.000 0.261 57 P C -0.762 176.341 177.300 -0.328 0.000 1.268 57 P CA 0.378 63.211 63.100 -0.447 0.000 0.833 57 P CB 0.151 31.593 31.700 -0.430 0.000 1.231 58 F N -0.448 119.519 119.950 0.028 0.000 2.620 58 F HA 0.584 5.112 4.527 0.001 0.000 0.320 58 F C 0.066 175.982 175.800 0.192 0.000 1.069 58 F CA -2.616 55.430 58.000 0.076 0.000 0.953 58 F CB -0.247 38.774 39.000 0.035 0.000 1.322 58 F HN -0.331 nan 8.300 nan 0.000 0.479 59 D N 0.587 121.253 120.400 0.444 0.000 2.414 59 D HA 0.112 4.752 4.640 0.001 0.000 0.259 59 D C 1.147 177.580 176.300 0.222 0.000 1.269 59 D CA -0.441 53.790 54.000 0.385 0.000 1.028 59 D CB 0.323 41.269 40.800 0.243 0.000 1.093 59 D HN 0.561 nan 8.370 nan 0.000 0.545 60 L N -0.067 121.168 121.223 0.019 0.000 2.042 60 L HA -0.158 4.182 4.340 0.001 0.000 0.210 60 L C 1.546 178.342 176.870 -0.122 0.000 1.076 60 L CA 1.961 56.629 54.840 -0.286 0.000 0.749 60 L CB -0.767 41.147 42.059 -0.241 0.000 0.893 60 L HN 0.325 nan 8.230 nan 0.000 0.432 61 D N -0.644 119.737 120.400 -0.032 0.000 2.117 61 D HA -0.145 4.495 4.640 0.001 0.000 0.197 61 D C 2.073 178.360 176.300 -0.021 0.000 0.987 61 D CA 1.485 55.472 54.000 -0.021 0.000 0.829 61 D CB -0.476 40.330 40.800 0.009 0.000 0.961 61 D HN 0.509 nan 8.370 nan 0.000 0.460 62 G N 0.089 108.887 108.800 -0.003 0.000 2.408 62 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 62 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 62 G C 1.431 176.065 174.900 -0.444 0.000 1.150 62 G CA 0.082 45.132 45.100 -0.084 0.000 0.776 62 G HN 0.148 nan 8.290 nan 0.000 0.542 63 F N 1.931 121.459 119.950 -0.703 0.000 2.102 63 F HA 0.008 4.535 4.527 0.000 0.000 0.298 63 F C 2.734 178.363 175.800 -0.286 0.000 1.105 63 F CA 1.103 58.625 58.000 -0.798 0.000 1.239 63 F CB -0.524 38.260 39.000 -0.361 0.000 0.991 63 F HN 0.051 nan 8.300 nan 0.000 0.474 64 R N 0.011 120.527 120.500 0.026 0.000 2.091 64 R HA -0.194 4.146 4.340 0.001 0.000 0.238 64 R C 2.289 178.712 176.300 0.205 0.000 1.136 64 R CA 1.725 57.939 56.100 0.191 0.000 0.959 64 R CB -0.612 29.735 30.300 0.078 0.000 0.856 64 R HN 0.423 nan 8.270 nan 0.000 0.437 65 E N 0.542 120.782 120.200 0.067 0.000 2.047 65 E HA -0.167 4.183 4.350 0.001 0.000 0.191 65 E C 1.901 178.525 176.600 0.040 0.000 0.987 65 E CA 1.140 57.570 56.400 0.050 0.000 0.799 65 E CB -0.034 29.679 29.700 0.022 0.000 0.752 65 E HN 0.365 nan 8.360 nan 0.000 0.449 66 A N 0.158 122.984 122.820 0.010 0.000 2.015 66 A HA -0.134 4.186 4.320 0.001 0.000 0.219 66 A C 1.836 179.502 177.584 0.138 0.000 1.163 66 A CA 0.924 53.040 52.037 0.131 0.000 0.646 66 A CB -0.578 18.474 19.000 0.086 0.000 0.806 66 A HN 0.482 nan 8.150 nan 0.000 0.448 67 F N 0.639 120.469 119.950 -0.200 0.000 2.664 67 F HA 0.043 4.571 4.527 0.001 0.000 0.296 67 F C 2.216 177.662 175.800 -0.589 0.000 1.125 67 F CA 1.418 59.033 58.000 -0.641 0.000 1.444 67 F CB -0.370 38.238 39.000 -0.654 0.000 1.114 67 F HN 0.161 nan 8.300 nan 0.000 0.576 68 T N 2.103 116.442 114.554 -0.358 0.000 2.685 68 T HA -0.177 4.174 4.350 0.001 0.000 0.268 68 T C -0.566 173.898 174.700 -0.394 0.000 1.034 68 T CA 2.089 64.002 62.100 -0.312 0.000 1.149 68 T CB -1.249 67.615 68.868 -0.006 0.000 0.860 68 T HN 0.192 nan 8.240 nan 0.000 0.449 69 P HA 0.023 nan 4.420 nan 0.000 0.215 69 P C 1.487 178.567 177.300 -0.368 0.000 1.153 69 P CA 0.899 63.838 63.100 -0.268 0.000 0.853 69 P CB -0.149 31.453 31.700 -0.163 0.000 0.788 70 I N -0.796 119.423 120.570 -0.585 0.000 2.252 70 I HA -0.239 3.931 4.170 0.001 0.000 0.245 70 I C 2.334 178.101 176.117 -0.585 0.000 1.102 70 I CA 1.357 62.310 61.300 -0.577 0.000 1.385 70 I CB -0.802 36.672 38.000 -0.877 0.000 1.064 70 I HN -0.099 nan 8.210 nan 0.000 0.414 71 A N 0.587 122.803 122.820 -1.008 0.000 1.883 71 A HA -0.263 4.058 4.320 0.001 0.000 0.217 71 A C 2.212 179.604 177.584 -0.320 0.000 1.186 71 A CA 1.978 53.551 52.037 -0.775 0.000 0.624 71 A CB -0.650 17.573 19.000 -1.295 0.000 0.822 71 A HN 0.466 nan 8.150 nan 0.000 0.444 72 E N -0.912 119.123 120.200 -0.274 0.000 2.072 72 E HA -0.196 4.154 4.350 0.001 0.000 0.191 72 E C 2.092 178.586 176.600 -0.177 0.000 0.985 72 E CA 1.064 57.373 56.400 -0.152 0.000 0.801 72 E CB -0.163 29.463 29.700 -0.124 0.000 0.750 72 E HN 0.828 nan 8.360 nan 0.000 0.452 73 E N 0.121 120.178 120.200 -0.239 0.000 2.118 73 E HA -0.182 4.168 4.350 0.001 0.000 0.195 73 E C 0.957 177.269 176.600 -0.480 0.000 0.992 73 E CA 0.972 57.155 56.400 -0.363 0.000 0.804 73 E CB 0.033 29.470 29.700 -0.438 0.000 0.741 73 E HN 0.194 nan 8.360 nan 0.000 0.458 74 F N 0.565 120.384 119.950 -0.217 0.000 2.664 74 F HA 0.262 4.789 4.527 0.001 0.000 0.303 74 F C 0.541 176.228 175.800 -0.188 0.000 1.092 74 F CA -0.048 57.829 58.000 -0.205 0.000 1.305 74 F CB 0.419 39.288 39.000 -0.218 0.000 1.054 74 F HN -0.175 nan 8.300 nan 0.000 0.565 78 W N 3.341 124.682 121.300 0.069 0.000 3.075 78 W HA 0.811 5.471 4.660 0.000 0.000 0.334 78 W C -1.258 175.257 176.519 -0.007 0.000 1.243 78 W CA -1.023 56.347 57.345 0.043 0.000 1.170 78 W CB 0.673 30.186 29.460 0.089 0.000 1.452 78 W HN 0.582 nan 8.180 nan 0.000 0.572 79 R N 0.940 121.392 120.500 -0.079 0.000 2.692 79 R HA 0.807 5.148 4.340 0.001 0.000 0.269 79 R C -1.921 174.280 176.300 -0.165 0.000 1.030 79 R CA -0.996 54.899 56.100 -0.342 0.000 0.882 79 R CB 1.752 31.888 30.300 -0.274 0.000 1.250 79 R HN 0.478 nan 8.270 nan 0.000 0.465 80 I N 1.693 122.098 120.570 -0.274 0.000 2.466 80 I HA 0.419 4.589 4.170 0.001 0.000 0.289 80 I C -0.362 175.637 176.117 -0.198 0.000 1.026 80 I CA -0.905 60.231 61.300 -0.274 0.000 1.078 80 I CB 2.426 40.106 38.000 -0.533 0.000 1.249 80 I HN 0.888 nan 8.210 nan 0.000 0.429 81 T N 0.076 114.583 114.554 -0.079 0.000 2.932 81 T HA 0.444 4.794 4.350 0.001 0.000 0.289 81 T C -0.892 173.893 174.700 0.141 0.000 1.039 81 T CA -0.790 61.308 62.100 -0.004 0.000 1.024 81 T CB 2.545 71.418 68.868 0.010 0.000 1.090 81 T HN 0.434 nan 8.240 nan 0.000 0.496 82 D N 0.568 121.075 120.400 0.178 0.000 2.349 82 D HA 0.281 4.921 4.640 0.001 0.000 0.232 82 D C 1.514 177.927 176.300 0.189 0.000 1.071 82 D CA -0.418 53.778 54.000 0.327 0.000 0.832 82 D CB 1.831 42.816 40.800 0.310 0.000 1.086 82 D HN 0.602 nan 8.370 nan 0.000 0.504 83 S N 2.862 118.659 115.700 0.162 0.000 2.419 83 S HA -0.194 4.276 4.470 0.001 0.000 0.235 83 S C 1.715 176.359 174.600 0.073 0.000 1.019 83 S CA 1.031 59.285 58.200 0.090 0.000 0.982 83 S CB -0.142 63.091 63.200 0.054 0.000 0.789 83 S HN 0.440 nan 8.310 nan 0.000 0.490 84 A N 0.356 123.225 122.820 0.080 0.000 2.208 84 A HA 0.256 4.576 4.320 0.001 0.000 0.209 84 A C 1.125 178.754 177.584 0.074 0.000 1.161 84 A CA -0.113 51.962 52.037 0.064 0.000 0.782 84 A CB -0.202 18.831 19.000 0.055 0.000 0.816 84 A HN 0.647 nan 8.150 nan 0.000 0.477 85 Q N 1.152 121.005 119.800 0.089 0.000 2.337 85 Q HA 0.213 4.553 4.340 0.001 0.000 0.255 85 Q C -0.787 175.257 176.000 0.074 0.000 0.997 85 Q CA -0.133 55.718 55.803 0.079 0.000 0.925 85 Q CB 0.843 29.628 28.738 0.078 0.000 1.212 85 Q HN 0.324 nan 8.270 nan 0.000 0.436 86 K N 2.964 123.410 120.400 0.075 0.000 2.379 86 K HA 0.110 4.430 4.320 0.001 0.000 0.284 86 K C -0.258 176.391 176.600 0.082 0.000 1.044 86 K CA 0.039 56.378 56.287 0.086 0.000 0.974 86 K CB 0.685 33.246 32.500 0.101 0.000 0.962 86 K HN 0.273 nan 8.250 nan 0.000 0.474 87 K N 2.665 123.117 120.400 0.086 0.000 2.295 87 K HA 0.094 4.414 4.320 0.001 0.000 0.270 87 K C 0.006 176.653 176.600 0.077 0.000 1.011 87 K CA 0.010 56.348 56.287 0.084 0.000 0.953 87 K CB 0.635 33.197 32.500 0.103 0.000 0.956 87 K HN 0.318 nan 8.250 nan 0.000 0.477 88 R N 1.645 122.183 120.500 0.065 0.000 2.207 88 R HA 0.236 4.577 4.340 0.001 0.000 0.334 88 R C -0.819 175.489 176.300 0.014 0.000 1.013 88 R CA -0.540 55.585 56.100 0.042 0.000 0.858 88 R CB 0.954 31.285 30.300 0.051 0.000 1.094 88 R HN 0.242 nan 8.270 nan 0.000 0.457 89 V N 4.632 124.529 119.914 -0.028 0.000 2.398 89 V HA 0.266 4.386 4.120 0.001 0.000 0.286 89 V C 0.034 176.054 176.094 -0.124 0.000 1.026 89 V CA -0.772 61.488 62.300 -0.066 0.000 0.868 89 V CB 1.916 33.700 31.823 -0.064 0.000 0.982 89 V HN 0.437 nan 8.190 nan 0.000 0.443 90 V N 6.814 126.646 119.914 -0.138 0.000 2.427 90 V HA 0.492 4.612 4.120 0.001 0.000 0.286 90 V C 0.100 176.085 176.094 -0.182 0.000 1.034 90 V CA -0.286 61.911 62.300 -0.172 0.000 0.893 90 V CB 1.483 33.200 31.823 -0.177 0.000 0.982 90 V HN 0.627 nan 8.190 nan 0.000 0.452 94 S N -0.060 115.758 115.700 0.196 0.000 3.464 94 S HA 0.353 4.823 4.470 0.001 0.000 0.176 94 S C 1.532 176.263 174.600 0.219 0.000 0.824 94 S CA 0.085 58.399 58.200 0.191 0.000 1.290 94 S CB -0.003 63.233 63.200 0.059 0.000 0.644 94 S HN 0.675 nan 8.310 nan 0.000 0.659 95 R N 0.896 121.487 120.500 0.152 0.000 2.146 95 R HA 0.252 4.592 4.340 0.001 0.000 0.206 95 R C 0.006 176.342 176.300 0.059 0.000 1.049 95 R CA 0.331 56.477 56.100 0.076 0.000 1.029 95 R CB 0.032 30.322 30.300 -0.018 0.000 0.949 95 R HN 0.481 nan 8.270 nan 0.000 0.471 96 E N 1.147 121.383 120.200 0.060 0.000 2.376 96 E HA -0.026 4.324 4.350 0.001 0.000 0.266 96 E C 0.470 177.093 176.600 0.038 0.000 1.009 96 E CA 0.032 56.483 56.400 0.085 0.000 0.902 96 E CB 1.071 30.856 29.700 0.142 0.000 0.972 96 E HN 0.200 nan 8.360 nan 0.000 0.439 97 S N 2.470 118.216 115.700 0.078 0.000 2.524 97 S HA -0.070 4.400 4.470 0.001 0.000 0.215 97 S C 1.607 176.221 174.600 0.025 0.000 0.986 97 S CA -0.216 58.008 58.200 0.040 0.000 0.911 97 S CB -0.119 63.113 63.200 0.054 0.000 0.805 97 S HN 0.681 nan 8.310 nan 0.000 0.501 98 H N 0.774 119.857 119.070 0.022 0.000 2.326 98 H HA 0.012 4.569 4.556 0.001 0.000 0.301 98 H C 1.902 177.250 175.328 0.034 0.000 1.081 98 H CA 1.594 57.656 56.048 0.023 0.000 1.334 98 H CB -1.178 28.595 29.762 0.018 0.000 1.385 98 H HN 0.446 nan 8.280 nan 0.000 0.504 99 C N 0.963 120.026 119.300 -0.395 0.000 2.453 99 C HA -0.069 4.391 4.460 0.001 0.000 0.277 99 C C 3.073 178.019 174.990 -0.074 0.000 1.262 99 C CA 0.652 59.559 59.018 -0.184 0.000 1.718 99 C CB -1.159 26.427 27.740 -0.257 0.000 2.031 99 C HN 0.499 nan 8.230 nan 0.000 0.480 100 L N 1.946 123.118 121.223 -0.085 0.000 2.017 100 L HA -0.039 4.301 4.340 0.001 0.000 0.208 100 L C 2.582 179.460 176.870 0.014 0.000 1.073 100 L CA 2.465 57.287 54.840 -0.030 0.000 0.745 100 L CB -0.954 41.098 42.059 -0.012 0.000 0.894 100 L HN 0.263 nan 8.230 nan 0.000 0.432 101 A N -0.794 122.049 122.820 0.038 0.000 1.902 101 A HA -0.296 4.025 4.320 0.001 0.000 0.217 101 A C 2.070 179.726 177.584 0.121 0.000 1.181 101 A CA 1.905 53.992 52.037 0.084 0.000 0.623 101 A CB -1.117 17.927 19.000 0.074 0.000 0.818 101 A HN 0.646 nan 8.150 nan 0.000 0.443 102 D N -0.330 120.131 120.400 0.101 0.000 2.104 102 D HA -0.147 4.493 4.640 0.001 0.000 0.194 102 D C 1.840 178.233 176.300 0.156 0.000 0.994 102 D CA 1.476 55.555 54.000 0.132 0.000 0.830 102 D CB -0.154 40.708 40.800 0.104 0.000 0.959 102 D HN 0.433 nan 8.370 nan 0.000 0.452 103 L N -0.093 121.190 121.223 0.100 0.000 2.056 103 L HA -0.085 4.256 4.340 0.001 0.000 0.207 103 L C 2.619 179.569 176.870 0.133 0.000 1.078 103 L CA 0.511 55.408 54.840 0.095 0.000 0.749 103 L CB -0.435 41.643 42.059 0.032 0.000 0.901 103 L HN 0.210 nan 8.230 nan 0.000 0.433 104 L N -0.721 120.551 121.223 0.082 0.000 2.042 104 L HA -0.287 4.053 4.340 0.001 0.000 0.210 104 L C 2.704 179.726 176.870 0.254 0.000 1.076 104 L CA 1.442 56.311 54.840 0.048 0.000 0.749 104 L CB -0.669 41.277 42.059 -0.189 0.000 0.893 104 L HN 0.354 nan 8.230 nan 0.000 0.432 105 H N 0.338 119.533 119.070 0.209 0.000 2.357 105 H HA -0.116 4.441 4.556 0.000 0.000 0.301 105 H C 2.401 177.875 175.328 0.243 0.000 1.082 105 H CA 1.651 57.855 56.048 0.260 0.000 1.342 105 H CB 0.118 29.984 29.762 0.174 0.000 1.389 105 H HN 0.088 nan 8.280 nan 0.000 0.511 106 R N -1.098 119.479 120.500 0.128 0.000 2.096 106 R HA -0.168 4.173 4.340 0.001 0.000 0.235 106 R C 2.083 178.423 176.300 0.067 0.000 1.127 106 R CA 1.415 57.556 56.100 0.069 0.000 0.968 106 R CB -0.557 29.825 30.300 0.136 0.000 0.861 106 R HN 0.468 nan 8.270 nan 0.000 0.440 107 W N 0.909 122.205 121.300 -0.006 0.000 2.379 107 W HA -0.199 4.461 4.660 0.001 0.000 0.307 107 W C 2.199 178.733 176.519 0.025 0.000 1.200 107 W CA 1.847 59.194 57.345 0.004 0.000 1.297 107 W CB -0.481 28.976 29.460 -0.006 0.000 1.140 107 W HN 0.145 nan 8.180 nan 0.000 0.507 108 H N -0.161 118.803 119.070 -0.177 0.000 2.457 108 H HA -0.079 4.478 4.556 0.000 0.000 0.294 108 H C 2.159 177.295 175.328 -0.320 0.000 1.064 108 H CA 2.091 57.941 56.048 -0.330 0.000 1.330 108 H CB -0.210 29.673 29.762 0.203 0.000 1.395 108 H HN 0.088 nan 8.280 nan 0.000 0.541 109 S N -0.993 114.539 115.700 -0.280 0.000 2.605 109 S HA 0.048 4.518 4.470 0.001 0.000 0.217 109 S C 0.162 174.626 174.600 -0.228 0.000 0.958 109 S CA 0.263 58.302 58.200 -0.268 0.000 0.919 109 S CB 0.159 63.184 63.200 -0.292 0.000 0.780 109 S HN 0.497 nan 8.310 nan 0.000 0.507 110 D N 0.843 121.073 120.400 -0.284 0.000 3.041 110 D HA -0.189 4.452 4.640 0.001 0.000 0.220 110 D C 0.591 176.825 176.300 -0.109 0.000 1.157 110 D CA 1.200 55.068 54.000 -0.219 0.000 0.876 110 D CB -1.359 39.322 40.800 -0.199 0.000 1.107 110 D HN 0.777 nan 8.370 nan 0.000 0.422 111 E N -0.222 119.934 120.200 -0.074 0.000 2.102 111 E HA -0.056 4.295 4.350 0.001 0.000 0.190 111 E C 0.785 177.398 176.600 0.022 0.000 0.971 111 E CA -0.005 56.388 56.400 -0.012 0.000 0.821 111 E CB 0.257 29.965 29.700 0.014 0.000 0.777 111 E HN 0.139 nan 8.360 nan 0.000 0.460 112 L N 2.659 123.910 121.223 0.046 0.000 2.268 112 L HA 0.167 4.507 4.340 0.001 0.000 0.289 112 L C -0.976 175.966 176.870 0.121 0.000 1.064 112 L CA -0.057 54.846 54.840 0.104 0.000 0.824 112 L CB 1.230 43.389 42.059 0.167 0.000 1.202 112 L HN -0.115 nan 8.230 nan 0.000 0.433 113 D N 4.840 125.297 120.400 0.095 0.000 2.402 113 D HA 0.379 5.020 4.640 0.001 0.000 0.235 113 D C -0.728 175.653 176.300 0.135 0.000 1.226 113 D CA 0.202 54.257 54.000 0.092 0.000 0.918 113 D CB 0.047 40.882 40.800 0.059 0.000 1.043 113 D HN 0.660 nan 8.370 nan 0.000 0.506 114 C N 1.244 120.666 119.300 0.204 0.000 3.231 114 C HA 0.527 4.987 4.460 0.001 0.000 0.343 114 C C -1.293 173.878 174.990 0.302 0.000 1.349 114 C CA -1.086 58.054 59.018 0.203 0.000 1.209 114 C CB 1.301 29.135 27.740 0.157 0.000 1.475 114 C HN 0.294 nan 8.230 nan 0.000 0.460 115 D N 1.177 121.689 120.400 0.187 0.000 2.198 115 D HA 0.520 5.161 4.640 0.001 0.000 0.245 115 D C -0.274 175.982 176.300 -0.073 0.000 1.079 115 D CA 0.049 54.140 54.000 0.152 0.000 0.854 115 D CB 1.577 42.447 40.800 0.117 0.000 1.148 115 D HN 0.604 nan 8.370 nan 0.000 0.456 116 I N 2.514 122.863 120.570 -0.368 0.000 2.281 116 I HA 0.126 4.296 4.170 0.001 0.000 0.293 116 I C 1.429 177.357 176.117 -0.315 0.000 1.085 116 I CA -0.381 60.643 61.300 -0.459 0.000 1.257 116 I CB 1.320 38.814 38.000 -0.843 0.000 1.430 116 I HN 0.412 nan 8.210 nan 0.000 0.489 117 A N 6.259 128.959 122.820 -0.199 0.000 1.898 117 A HA -0.055 4.266 4.320 0.001 0.000 0.216 117 A C 0.953 178.317 177.584 -0.365 0.000 1.181 117 A CA 1.330 53.264 52.037 -0.172 0.000 0.620 117 A CB -0.243 18.718 19.000 -0.064 0.000 0.819 117 A HN 0.870 nan 8.150 nan 0.000 0.442 118 C N -5.018 114.073 119.300 -0.349 0.000 3.216 118 C HA 0.620 5.081 4.460 0.001 0.000 0.346 118 C C -1.095 173.751 174.990 -0.238 0.000 1.384 118 C CA -0.893 57.928 59.018 -0.327 0.000 1.208 118 C CB 0.882 28.417 27.740 -0.342 0.000 1.483 118 C HN 0.347 nan 8.230 nan 0.000 0.453 119 V N 1.767 121.553 119.914 -0.214 0.000 2.448 119 V HA 0.558 4.678 4.120 0.001 0.000 0.295 119 V C -0.169 175.760 176.094 -0.275 0.000 1.025 119 V CA -0.230 61.950 62.300 -0.200 0.000 0.859 119 V CB 1.456 33.216 31.823 -0.106 0.000 0.988 119 V HN 0.756 nan 8.190 nan 0.000 0.431 120 I N 3.501 123.932 120.570 -0.232 0.000 2.412 120 I HA 0.622 4.792 4.170 0.001 0.000 0.296 120 I C 0.100 176.074 176.117 -0.238 0.000 0.987 120 I CA -0.032 61.134 61.300 -0.222 0.000 1.180 120 I CB 1.887 39.778 38.000 -0.182 0.000 1.340 120 I HN 0.639 nan 8.210 nan 0.000 0.455 121 S N 3.852 119.425 115.700 -0.210 0.000 2.540 121 S HA 0.247 4.717 4.470 0.001 0.000 0.275 121 S C 0.475 175.142 174.600 0.111 0.000 1.123 121 S CA -0.886 57.309 58.200 -0.007 0.000 0.907 121 S CB 1.209 64.369 63.200 -0.068 0.000 1.081 121 S HN 0.743 nan 8.310 nan 0.000 0.476 122 N N 2.871 121.645 118.700 0.123 0.000 2.521 122 N HA -0.008 4.733 4.740 0.001 0.000 0.188 122 N C 0.015 175.361 175.510 -0.274 0.000 1.146 122 N CA 0.640 53.617 53.050 -0.121 0.000 0.893 122 N CB -0.314 37.991 38.487 -0.303 0.000 0.975 122 N HN 0.607 nan 8.380 nan 0.000 0.451 123 H N -0.702 118.545 119.070 0.294 0.000 2.941 123 H HA 0.313 4.870 4.556 0.001 0.000 0.344 123 H C 0.230 175.575 175.328 0.028 0.000 1.235 123 H CA -0.562 55.586 56.048 0.167 0.000 1.149 123 H CB 1.285 31.102 29.762 0.092 0.000 1.885 123 H HN -0.062 nan 8.280 nan 0.000 0.558 124 Q N 0.241 120.020 119.800 -0.035 0.000 2.319 124 Q HA 0.032 4.373 4.340 0.001 0.000 0.209 124 Q C 0.309 176.296 176.000 -0.022 0.000 0.884 124 Q CA 0.224 55.977 55.803 -0.084 0.000 0.938 124 Q CB 0.336 28.928 28.738 -0.243 0.000 1.098 124 Q HN 0.536 nan 8.270 nan 0.000 0.517 125 D N 1.345 121.772 120.400 0.046 0.000 2.133 125 D HA -0.166 4.474 4.640 0.001 0.000 0.192 125 D C 1.420 177.706 176.300 -0.023 0.000 1.001 125 D CA 1.212 55.215 54.000 0.004 0.000 0.844 125 D CB -0.032 40.782 40.800 0.024 0.000 0.944 125 D HN 0.219 nan 8.370 nan 0.000 0.447 126 L N 0.148 121.399 121.223 0.047 0.000 2.612 126 L HA 0.214 4.555 4.340 0.001 0.000 0.230 126 L C 2.121 178.809 176.870 -0.303 0.000 1.140 126 L CA -0.149 54.698 54.840 0.012 0.000 0.896 126 L CB -0.107 42.067 42.059 0.191 0.000 1.065 126 L HN -0.034 nan 8.230 nan 0.000 0.447 127 R N 0.332 120.385 120.500 -0.744 0.000 2.080 127 R HA -0.118 4.222 4.340 0.001 0.000 0.236 127 R C 1.618 177.619 176.300 -0.499 0.000 1.137 127 R CA 1.131 56.494 56.100 -1.230 0.000 0.943 127 R CB -0.034 29.744 30.300 -0.871 0.000 0.846 127 R HN 0.252 nan 8.270 nan 0.000 0.431 131 E N -0.187 120.064 120.200 0.086 0.000 2.268 131 E HA -0.247 4.104 4.350 0.001 0.000 0.195 131 E C 1.674 178.348 176.600 0.123 0.000 0.995 131 E CA 1.672 58.113 56.400 0.068 0.000 0.836 131 E CB -0.054 29.642 29.700 -0.008 0.000 0.763 131 E HN 0.744 nan 8.360 nan 0.000 0.491 132 W N 1.199 122.490 121.300 -0.015 0.000 2.350 132 W HA -0.190 4.470 4.660 0.000 0.000 0.289 132 W C 1.292 177.761 176.519 -0.083 0.000 1.215 132 W CA 1.614 58.906 57.345 -0.088 0.000 1.236 132 W CB -0.121 29.223 29.460 -0.194 0.000 1.130 132 W HN 0.142 nan 8.180 nan 0.000 0.541 133 H N 0.202 119.359 119.070 0.145 0.000 2.547 133 H HA 0.029 4.585 4.556 0.000 0.000 0.266 133 H C 0.306 175.679 175.328 0.076 0.000 0.988 133 H CA 1.152 57.268 56.048 0.114 0.000 1.147 133 H CB -0.349 29.606 29.762 0.322 0.000 1.365 133 H HN -0.061 nan 8.280 nan 0.000 0.589 134 D N 0.171 120.627 120.400 0.094 0.000 2.800 134 D HA -0.188 4.452 4.640 0.001 0.000 0.232 134 D C -0.441 175.889 176.300 0.050 0.000 1.137 134 D CA 0.697 54.729 54.000 0.054 0.000 0.718 134 D CB -1.441 39.382 40.800 0.038 0.000 1.084 134 D HN 0.459 nan 8.370 nan 0.000 0.432 135 I N 0.567 121.149 120.570 0.020 0.000 2.359 135 I HA 0.260 4.431 4.170 0.001 0.000 0.294 135 I C -1.997 174.066 176.117 -0.091 0.000 0.987 135 I CA -1.937 59.313 61.300 -0.083 0.000 1.225 135 I CB 1.510 39.400 38.000 -0.183 0.000 1.366 135 I HN -0.338 nan 8.210 nan 0.000 0.466 136 P HA 0.042 nan 4.420 nan 0.000 0.271 136 P C -1.489 175.578 177.300 -0.389 0.000 1.216 136 P CA 0.101 63.025 63.100 -0.293 0.000 0.776 136 P CB 0.271 31.753 31.700 -0.364 0.000 0.881 137 Y N 3.018 123.001 120.300 -0.528 0.000 2.331 137 Y HA 0.447 4.997 4.550 0.001 0.000 0.334 137 Y C -1.228 174.420 175.900 -0.418 0.000 0.960 137 Y CA -0.706 57.169 58.100 -0.375 0.000 1.130 137 Y CB 0.905 39.269 38.460 -0.160 0.000 1.164 137 Y HN 0.297 nan 8.280 nan 0.000 0.458 138 Y N 5.093 125.255 120.300 -0.230 0.000 2.356 138 Y HA 0.229 4.779 4.550 0.001 0.000 0.334 138 Y C 0.007 175.789 175.900 -0.195 0.000 0.958 138 Y CA -0.921 57.104 58.100 -0.126 0.000 1.196 138 Y CB 0.537 38.933 38.460 -0.106 0.000 1.137 138 Y HN 0.601 nan 8.280 nan 0.000 0.485 139 H N 3.839 122.925 119.070 0.027 0.000 2.934 139 H HA 0.408 4.964 4.556 0.001 0.000 0.273 139 H C -1.090 174.255 175.328 0.029 0.000 1.121 139 H CA -0.311 55.756 56.048 0.032 0.000 1.451 139 H CB 0.570 30.422 29.762 0.151 0.000 1.469 139 H HN 0.488 nan 8.280 nan 0.000 0.476 140 V N 9.162 128.992 119.914 -0.141 0.000 2.235 140 V HA 0.176 4.296 4.120 0.001 0.000 0.266 140 V C -2.071 173.867 176.094 -0.260 0.000 1.055 140 V CA -1.497 60.682 62.300 -0.202 0.000 0.844 140 V CB 0.467 32.237 31.823 -0.089 0.000 1.097 140 V HN 0.764 nan 8.190 nan 0.000 0.453 141 P HA 0.131 nan 4.420 nan 0.000 0.268 141 P C -0.293 176.892 177.300 -0.192 0.000 1.204 141 P CA 0.182 63.103 63.100 -0.299 0.000 0.768 141 P CB 1.502 33.027 31.700 -0.292 0.000 0.842 142 V N 3.625 123.440 119.914 -0.165 0.000 2.406 142 V HA 0.091 4.211 4.120 0.001 0.000 0.272 142 V C 0.557 176.570 176.094 -0.134 0.000 1.043 142 V CA -0.031 62.170 62.300 -0.165 0.000 0.915 142 V CB 0.768 32.492 31.823 -0.166 0.000 0.988 142 V HN 0.522 nan 8.190 nan 0.000 0.466 143 D N 7.873 128.189 120.400 -0.141 0.000 2.339 143 D HA 0.278 4.919 4.640 0.001 0.000 0.241 143 D C -1.191 175.041 176.300 -0.113 0.000 1.183 143 D CA -1.999 51.939 54.000 -0.103 0.000 0.859 143 D CB 1.779 42.524 40.800 -0.091 0.000 1.067 143 D HN 0.254 nan 8.370 nan 0.000 0.484 144 P HA -0.095 nan 4.420 nan 0.000 0.226 144 P C 0.670 177.935 177.300 -0.059 0.000 1.153 144 P CA 0.789 63.846 63.100 -0.072 0.000 0.777 144 P CB 0.510 32.183 31.700 -0.044 0.000 0.794 145 K N -0.199 120.169 120.400 -0.052 0.000 1.991 145 K HA -0.042 4.278 4.320 0.001 0.000 0.207 145 K C 0.729 177.299 176.600 -0.050 0.000 1.045 145 K CA 0.982 57.246 56.287 -0.040 0.000 0.937 145 K CB -0.310 32.172 32.500 -0.030 0.000 0.720 145 K HN 0.058 nan 8.250 nan 0.000 0.438 146 D N 0.642 121.000 120.400 -0.070 0.000 2.461 146 D HA 0.123 4.763 4.640 0.001 0.000 0.240 146 D C -0.167 176.040 176.300 -0.155 0.000 1.094 146 D CA -0.147 53.804 54.000 -0.082 0.000 0.868 146 D CB 1.012 41.776 40.800 -0.059 0.000 1.062 146 D HN -0.085 nan 8.370 nan 0.000 0.530 147 K N 2.038 122.302 120.400 -0.226 0.000 2.426 147 K HA 0.024 4.345 4.320 0.001 0.000 0.193 147 K C 1.160 177.380 176.600 -0.633 0.000 1.028 147 K CA 0.105 56.074 56.287 -0.530 0.000 1.047 147 K CB 0.734 32.779 32.500 -0.760 0.000 0.821 147 K HN 0.348 nan 8.250 nan 0.000 0.513 148 E N 0.695 120.768 120.200 -0.211 0.000 2.072 148 E HA -0.103 4.247 4.350 0.001 0.000 0.191 148 E C -0.905 175.685 176.600 -0.017 0.000 0.985 148 E CA 1.137 57.541 56.400 0.006 0.000 0.801 148 E CB -1.289 28.454 29.700 0.072 0.000 0.750 148 E HN 0.210 nan 8.360 nan 0.000 0.452 149 P HA -0.113 nan 4.420 nan 0.000 0.215 149 P C 1.297 178.555 177.300 -0.070 0.000 1.153 149 P CA 2.056 65.122 63.100 -0.057 0.000 0.853 149 P CB -0.089 31.569 31.700 -0.070 0.000 0.788 150 A N -1.058 121.677 122.820 -0.142 0.000 1.858 150 A HA -0.194 4.126 4.320 0.001 0.000 0.216 150 A C 1.973 179.552 177.584 -0.009 0.000 1.190 150 A CA 1.470 53.428 52.037 -0.133 0.000 0.617 150 A CB -1.780 17.086 19.000 -0.224 0.000 0.827 150 A HN 0.023 nan 8.150 nan 0.000 0.443 151 F N 0.370 120.308 119.950 -0.019 0.000 2.091 151 F HA -0.178 4.349 4.527 0.000 0.000 0.299 151 F C 2.859 178.643 175.800 -0.027 0.000 1.103 151 F CA 0.648 58.639 58.000 -0.015 0.000 1.228 151 F CB -1.175 37.821 39.000 -0.007 0.000 0.984 151 F HN 0.272 nan 8.300 nan 0.000 0.477 152 A N -0.527 122.399 122.820 0.177 0.000 1.902 152 A HA -0.216 4.104 4.320 0.001 0.000 0.217 152 A C 2.141 179.740 177.584 0.025 0.000 1.181 152 A CA 1.874 53.958 52.037 0.078 0.000 0.623 152 A CB -0.734 18.294 19.000 0.046 0.000 0.818 152 A HN 0.328 nan 8.150 nan 0.000 0.443 153 E N -0.108 120.093 120.200 0.001 0.000 2.072 153 E HA -0.084 4.267 4.350 0.001 0.000 0.190 153 E C 1.808 178.370 176.600 -0.063 0.000 0.982 153 E CA 1.345 57.715 56.400 -0.049 0.000 0.803 153 E CB -0.386 29.273 29.700 -0.069 0.000 0.755 153 E HN 0.228 nan 8.360 nan 0.000 0.453 154 V N 0.340 120.237 119.914 -0.027 0.000 2.287 154 V HA -0.286 3.835 4.120 0.001 0.000 0.248 154 V C 2.347 178.410 176.094 -0.053 0.000 1.053 154 V CA 2.071 64.341 62.300 -0.051 0.000 1.027 154 V CB -0.734 31.079 31.823 -0.017 0.000 0.646 154 V HN 0.259 nan 8.190 nan 0.000 0.447 155 S N -0.829 114.865 115.700 -0.010 0.000 2.368 155 S HA -0.217 4.254 4.470 0.001 0.000 0.225 155 S C 2.093 176.697 174.600 0.007 0.000 1.030 155 S CA 1.683 59.887 58.200 0.007 0.000 0.999 155 S CB -0.379 62.839 63.200 0.029 0.000 0.844 155 S HN 0.523 nan 8.310 nan 0.000 0.459 156 R N 0.932 121.423 120.500 -0.015 0.000 2.070 156 R HA -0.042 4.298 4.340 0.001 0.000 0.233 156 R C 2.207 178.488 176.300 -0.031 0.000 1.137 156 R CA 1.283 57.368 56.100 -0.025 0.000 0.945 156 R CB -0.453 29.812 30.300 -0.058 0.000 0.845 156 R HN 0.348 nan 8.270 nan 0.000 0.430 157 L N 0.183 121.353 121.223 -0.090 0.000 2.042 157 L HA -0.181 4.159 4.340 0.001 0.000 0.210 157 L C 2.466 179.367 176.870 0.052 0.000 1.076 157 L CA 1.009 55.789 54.840 -0.101 0.000 0.749 157 L CB -0.355 41.546 42.059 -0.264 0.000 0.893 157 L HN 0.094 nan 8.230 nan 0.000 0.432 158 V N 0.015 119.923 119.914 -0.011 0.000 2.427 158 V HA -0.188 3.932 4.120 0.001 0.000 0.248 158 V C 2.552 178.677 176.094 0.052 0.000 1.051 158 V CA 1.941 64.220 62.300 -0.034 0.000 1.048 158 V CB -1.117 30.590 31.823 -0.193 0.000 0.666 158 V HN 0.572 nan 8.190 nan 0.000 0.456 159 G N -1.237 107.613 108.800 0.083 0.000 2.404 159 G HA2 -0.279 3.681 3.960 0.001 0.000 0.215 159 G HA3 -0.279 3.681 3.960 0.001 0.000 0.215 159 G C 1.560 176.495 174.900 0.057 0.000 1.174 159 G CA 0.876 46.039 45.100 0.105 0.000 0.780 159 G HN 0.573 nan 8.290 nan 0.000 0.537 160 H N 0.211 119.247 119.070 -0.057 0.000 2.352 160 H HA -0.101 4.456 4.556 0.001 0.000 0.299 160 H C 1.782 176.966 175.328 -0.240 0.000 1.097 160 H CA 1.461 57.416 56.048 -0.155 0.000 1.311 160 H CB -0.108 29.518 29.762 -0.226 0.000 1.377 160 H HN 0.378 nan 8.280 nan 0.000 0.504 161 H N 0.771 119.843 119.070 0.003 0.000 2.547 161 H HA 0.033 4.590 4.556 0.001 0.000 0.266 161 H C 0.409 175.716 175.328 -0.035 0.000 0.988 161 H CA 0.419 56.450 56.048 -0.028 0.000 1.147 161 H CB 0.267 30.055 29.762 0.045 0.000 1.365 161 H HN 0.486 nan 8.280 nan 0.000 0.589 162 Q N -0.451 119.372 119.800 0.038 0.000 2.451 162 Q HA -0.146 4.194 4.340 0.001 0.000 0.305 162 Q C -0.030 176.026 176.000 0.093 0.000 1.345 162 Q CA 0.142 55.977 55.803 0.053 0.000 0.854 162 Q CB -1.339 27.397 28.738 -0.002 0.000 1.162 162 Q HN 0.458 nan 8.270 nan 0.000 0.440 163 A N 0.426 123.306 122.820 0.101 0.000 2.511 163 A HA 0.046 4.366 4.320 0.001 0.000 0.242 163 A C 0.859 178.526 177.584 0.139 0.000 1.069 163 A CA 0.362 52.431 52.037 0.052 0.000 0.763 163 A CB 0.306 19.233 19.000 -0.121 0.000 1.001 163 A HN 0.360 nan 8.150 nan 0.000 0.498 164 D N 0.443 120.905 120.400 0.103 0.000 2.338 164 D HA 0.151 4.791 4.640 0.001 0.000 0.208 164 D C -0.091 176.303 176.300 0.157 0.000 0.997 164 D CA 1.095 55.183 54.000 0.147 0.000 0.880 164 D CB 0.481 41.352 40.800 0.120 0.000 0.980 164 D HN 0.286 nan 8.370 nan 0.000 0.509 165 V N 1.235 121.185 119.914 0.060 0.000 2.808 165 V HA 0.334 4.455 4.120 0.001 0.000 0.308 165 V C -0.278 175.746 176.094 -0.117 0.000 1.099 165 V CA -0.956 61.337 62.300 -0.012 0.000 0.920 165 V CB 2.782 34.596 31.823 -0.015 0.000 1.014 165 V HN -0.291 nan 8.190 nan 0.000 0.425 166 V N 4.317 124.130 119.914 -0.168 0.000 2.417 166 V HA 0.568 4.688 4.120 0.001 0.000 0.291 166 V C -0.313 175.679 176.094 -0.169 0.000 1.024 166 V CA -0.568 61.606 62.300 -0.210 0.000 0.861 166 V CB 1.870 33.521 31.823 -0.286 0.000 0.985 166 V HN 0.651 nan 8.190 nan 0.000 0.436 167 V N 6.296 126.112 119.914 -0.163 0.000 2.409 167 V HA 0.433 4.554 4.120 0.001 0.000 0.291 167 V C -0.135 175.880 176.094 -0.132 0.000 1.020 167 V CA -0.543 61.673 62.300 -0.139 0.000 0.848 167 V CB 1.783 33.534 31.823 -0.119 0.000 0.990 167 V HN 0.655 nan 8.190 nan 0.000 0.430 168 L N 4.599 125.759 121.223 -0.105 0.000 2.302 168 L HA 0.512 4.852 4.340 0.001 0.000 0.285 168 L C 0.862 177.714 176.870 -0.029 0.000 1.090 168 L CA -0.318 54.492 54.840 -0.050 0.000 0.866 168 L CB 0.996 43.060 42.059 0.009 0.000 1.244 168 L HN 0.753 nan 8.230 nan 0.000 0.435 169 A N 4.937 127.736 122.820 -0.033 0.000 3.091 169 A HA 0.299 4.620 4.320 0.001 0.000 0.264 169 A C 0.636 178.185 177.584 -0.058 0.000 1.673 169 A CA -0.415 51.587 52.037 -0.059 0.000 1.362 169 A CB -0.435 18.522 19.000 -0.070 0.000 1.137 169 A HN 0.712 nan 8.150 nan 0.000 0.617 170 R N -1.221 119.256 120.500 -0.038 0.000 3.332 170 R HA -0.214 4.126 4.340 0.001 0.000 0.263 170 R C -0.517 175.810 176.300 0.045 0.000 1.053 170 R CA 0.842 56.918 56.100 -0.039 0.000 0.705 170 R CB -2.892 27.337 30.300 -0.119 0.000 1.166 170 R HN 0.786 nan 8.270 nan 0.000 0.427 174 I N 1.814 122.466 120.570 0.136 0.000 2.618 174 I HA 0.097 4.267 4.170 0.001 0.000 0.284 174 I C 0.845 177.177 176.117 0.359 0.000 1.146 174 I CA 0.185 61.624 61.300 0.231 0.000 1.425 174 I CB -0.462 37.699 38.000 0.268 0.000 1.383 174 I HN 0.461 nan 8.210 nan 0.000 0.562 175 L N 7.775 129.130 121.223 0.220 0.000 2.436 175 L HA 0.247 4.587 4.340 0.001 0.000 0.265 175 L C -1.909 174.883 176.870 -0.130 0.000 1.168 175 L CA -1.633 53.290 54.840 0.138 0.000 0.815 175 L CB 0.277 42.366 42.059 0.050 0.000 1.109 175 L HN 0.357 nan 8.230 nan 0.000 0.462 176 P HA -0.006 nan 4.420 nan 0.000 0.261 176 P C -1.972 175.071 177.300 -0.428 0.000 1.183 176 P CA -0.872 61.806 63.100 -0.703 0.000 0.761 176 P CB 0.020 31.555 31.700 -0.275 0.000 0.785 177 P HA -0.187 nan 4.420 nan 0.000 0.220 177 P C 1.432 178.641 177.300 -0.152 0.000 1.148 177 P CA 1.645 64.601 63.100 -0.239 0.000 0.803 177 P CB -0.416 31.155 31.700 -0.214 0.000 0.782 178 Q N -0.132 119.578 119.800 -0.151 0.000 2.297 178 Q HA -0.056 4.284 4.340 0.001 0.000 0.204 178 Q C 2.134 178.113 176.000 -0.035 0.000 0.962 178 Q CA 1.187 56.940 55.803 -0.084 0.000 0.879 178 Q CB -1.571 27.125 28.738 -0.070 0.000 0.947 178 Q HN 0.218 nan 8.270 nan 0.000 0.462 179 L N 0.629 121.836 121.223 -0.028 0.000 2.027 179 L HA -0.090 4.250 4.340 0.001 0.000 0.206 179 L C 2.768 179.698 176.870 0.101 0.000 1.074 179 L CA 2.240 57.121 54.840 0.067 0.000 0.745 179 L CB -0.387 41.667 42.059 -0.008 0.000 0.898 179 L HN 0.746 nan 8.230 nan 0.000 0.433 180 C N -2.101 117.209 119.300 0.017 0.000 2.522 180 C HA 0.130 4.590 4.460 0.001 0.000 0.271 180 C C 2.515 177.481 174.990 -0.040 0.000 1.425 180 C CA -0.207 58.816 59.018 0.008 0.000 1.751 180 C CB -1.348 26.391 27.740 -0.001 0.000 1.775 180 C HN 0.434 nan 8.230 nan 0.000 0.557 181 R N 0.889 121.358 120.500 -0.051 0.000 2.090 181 R HA 0.070 4.410 4.340 0.001 0.000 0.219 181 R C 2.401 178.631 176.300 -0.117 0.000 1.100 181 R CA 1.200 57.245 56.100 -0.091 0.000 0.991 181 R CB -0.218 30.033 30.300 -0.081 0.000 0.893 181 R HN 0.598 nan 8.270 nan 0.000 0.443 182 E N -0.309 119.829 120.200 -0.104 0.000 2.106 182 E HA -0.137 4.213 4.350 0.001 0.000 0.192 182 E C 0.017 176.372 176.600 -0.408 0.000 0.984 182 E CA 1.014 57.269 56.400 -0.242 0.000 0.806 182 E CB 0.197 29.747 29.700 -0.249 0.000 0.750 182 E HN 0.338 nan 8.360 nan 0.000 0.458 183 Y N 0.249 120.494 120.300 -0.092 0.000 2.783 183 Y HA 0.361 4.912 4.550 0.001 0.000 0.382 183 Y C -0.061 175.764 175.900 -0.124 0.000 1.076 183 Y CA -0.743 57.305 58.100 -0.086 0.000 1.530 183 Y CB 0.404 38.827 38.460 -0.062 0.000 1.546 183 Y HN -0.090 nan 8.280 nan 0.000 0.537 184 A N -0.220 122.522 122.820 -0.130 0.000 2.524 184 A HA 0.087 4.408 4.320 0.001 0.000 0.250 184 A C 0.360 177.741 177.584 -0.339 0.000 1.078 184 A CA 0.208 52.052 52.037 -0.322 0.000 0.761 184 A CB -0.711 18.035 19.000 -0.423 0.000 1.012 184 A HN 0.932 nan 8.150 nan 0.000 0.500 185 H N 0.483 119.429 119.070 -0.206 0.000 2.820 185 H HA -0.183 4.374 4.556 0.001 0.000 0.295 185 H C 0.614 175.720 175.328 -0.371 0.000 1.187 185 H CA 1.197 56.894 56.048 -0.585 0.000 1.144 185 H CB -1.357 28.010 29.762 -0.659 0.000 1.354 185 H HN 0.853 nan 8.280 nan 0.000 0.395 186 Q N -0.203 119.615 119.800 0.029 0.000 2.127 186 Q HA 0.259 4.599 4.340 0.001 0.000 0.222 186 Q C -0.452 175.583 176.000 0.059 0.000 0.794 186 Q CA 0.060 55.933 55.803 0.116 0.000 1.010 186 Q CB 1.995 30.850 28.738 0.195 0.000 1.170 186 Q HN 0.177 nan 8.270 nan 0.000 0.479 187 V N 2.068 122.040 119.914 0.098 0.000 2.350 187 V HA 0.433 4.553 4.120 0.001 0.000 0.285 187 V C -0.356 175.771 176.094 0.054 0.000 1.014 187 V CA -0.424 61.889 62.300 0.021 0.000 0.831 187 V CB 1.414 33.240 31.823 0.006 0.000 1.000 187 V HN 0.173 nan 8.190 nan 0.000 0.433 188 I N 4.479 125.005 120.570 -0.073 0.000 2.404 188 I HA 0.474 4.644 4.170 0.001 0.000 0.293 188 I C -0.219 175.772 176.117 -0.209 0.000 0.992 188 I CA -0.344 60.848 61.300 -0.179 0.000 1.149 188 I CB 1.929 39.785 38.000 -0.240 0.000 1.315 188 I HN 0.583 nan 8.210 nan 0.000 0.446 189 N N 5.242 123.740 118.700 -0.335 0.000 2.335 189 N HA 0.556 5.296 4.740 0.001 0.000 0.304 189 N C -1.419 173.965 175.510 -0.210 0.000 1.135 189 N CA -0.573 52.302 53.050 -0.291 0.000 0.817 189 N CB 1.932 40.163 38.487 -0.427 0.000 1.294 189 N HN 0.477 nan 8.380 nan 0.000 0.497 190 I N 2.116 122.659 120.570 -0.045 0.000 2.355 190 I HA 0.327 4.497 4.170 0.001 0.000 0.288 190 I C -1.024 175.195 176.117 0.171 0.000 0.999 190 I CA -0.460 60.873 61.300 0.055 0.000 1.163 190 I CB 0.312 38.335 38.000 0.039 0.000 1.316 190 I HN 0.674 nan 8.210 nan 0.000 0.454 191 H N 6.398 125.584 119.070 0.193 0.000 2.463 191 H HA 0.449 5.005 4.556 0.001 0.000 0.332 191 H C 0.078 175.577 175.328 0.284 0.000 1.127 191 H CA -0.399 55.814 56.048 0.276 0.000 1.238 191 H CB 0.830 30.749 29.762 0.261 0.000 1.478 191 H HN 0.590 nan 8.280 nan 0.000 0.499 192 H N 2.519 121.211 119.070 -0.629 0.000 2.704 192 H HA 0.271 4.828 4.556 0.001 0.000 0.315 192 H C -0.776 174.274 175.328 -0.463 0.000 1.117 192 H CA -0.070 55.762 56.048 -0.361 0.000 1.129 192 H CB -0.936 28.703 29.762 -0.205 0.000 1.439 192 H HN 0.370 nan 8.280 nan 0.000 0.528 193 S N -0.409 115.200 115.700 -0.152 0.000 2.570 193 S HA 0.350 4.820 4.470 0.001 0.000 0.270 193 S C -1.048 173.709 174.600 0.261 0.000 1.149 193 S CA -1.112 57.140 58.200 0.087 0.000 0.837 193 S CB 1.230 64.540 63.200 0.183 0.000 1.124 193 S HN 0.192 nan 8.310 nan 0.000 0.465 194 F N 3.139 123.178 119.950 0.148 0.000 2.509 194 F HA 0.453 4.980 4.527 0.001 0.000 0.350 194 F C -0.040 175.785 175.800 0.041 0.000 1.220 194 F CA -0.859 57.201 58.000 0.100 0.000 1.151 194 F CB -0.376 38.678 39.000 0.090 0.000 1.379 194 F HN 0.539 nan 8.300 nan 0.000 0.610 195 L N 8.007 129.045 121.223 -0.308 0.000 2.483 195 L HA 0.117 4.457 4.340 0.001 0.000 0.276 195 L C -1.074 175.536 176.870 -0.433 0.000 1.213 195 L CA -1.229 53.429 54.840 -0.304 0.000 0.843 195 L CB 0.418 42.297 42.059 -0.300 0.000 1.107 195 L HN 0.475 nan 8.230 nan 0.000 0.487 196 P HA 0.053 nan 4.420 nan 0.000 0.257 196 P C 0.027 177.214 177.300 -0.189 0.000 1.281 196 P CA -0.002 62.976 63.100 -0.204 0.000 0.826 196 P CB 0.435 32.035 31.700 -0.167 0.000 1.237 197 S N 0.833 116.406 115.700 -0.211 0.000 2.576 197 S HA 0.277 4.747 4.470 0.001 0.000 0.276 197 S C -0.014 174.428 174.600 -0.265 0.000 1.339 197 S CA -0.010 57.917 58.200 -0.454 0.000 1.039 197 S CB -0.517 62.221 63.200 -0.770 0.000 0.902 197 S HN 0.124 nan 8.310 nan 0.000 0.516 198 F N -0.402 119.552 119.950 0.005 0.000 2.905 198 F HA -0.145 4.382 4.527 0.000 0.000 0.311 198 F C 0.430 176.230 175.800 0.001 0.000 1.005 198 F CA -0.217 57.777 58.000 -0.010 0.000 1.029 198 F CB -2.731 36.252 39.000 -0.028 0.000 1.151 198 F HN 0.350 nan 8.300 nan 0.000 0.805 199 V N -1.141 118.834 119.914 0.102 0.000 3.036 199 V HA 0.973 5.094 4.120 0.001 0.000 0.308 199 V C 0.991 177.123 176.094 0.064 0.000 1.070 199 V CA -0.121 62.198 62.300 0.032 0.000 1.056 199 V CB 1.130 32.913 31.823 -0.068 0.000 1.084 199 V HN 2.001 nan 8.190 nan 0.000 0.471 200 G N 1.323 110.161 108.800 0.062 0.000 2.545 200 G HA2 0.292 4.252 3.960 0.001 0.000 0.216 200 G HA3 0.292 4.252 3.960 0.001 0.000 0.216 200 G C 0.131 175.064 174.900 0.055 0.000 1.314 200 G CA -0.070 45.063 45.100 0.056 0.000 0.906 200 G HN 2.308 nan 8.290 nan 0.000 0.563 201 A N -0.072 122.766 122.820 0.029 0.000 2.401 201 A HA 0.645 4.965 4.320 0.001 0.000 0.259 201 A C 1.011 178.575 177.584 -0.034 0.000 1.103 201 A CA 1.193 53.236 52.037 0.010 0.000 0.789 201 A CB -0.242 18.755 19.000 -0.005 0.000 1.035 201 A HN 1.751 nan 8.150 nan 0.000 0.491 202 K N 1.446 121.821 120.400 -0.041 0.000 3.619 202 K HA -0.121 4.199 4.320 0.001 0.000 0.275 202 K C -2.096 174.459 176.600 -0.075 0.000 0.993 202 K CA 0.568 56.825 56.287 -0.049 0.000 0.787 202 K CB -1.038 31.319 32.500 -0.239 0.000 1.431 202 K HN 0.653 nan 8.250 nan 0.000 0.451 203 P HA -0.195 nan 4.420 nan 0.000 0.220 203 P C 0.910 177.958 177.300 -0.420 0.000 1.148 203 P CA 1.340 64.219 63.100 -0.368 0.000 0.803 203 P CB 0.010 31.343 31.700 -0.612 0.000 0.782 204 Y N -0.353 119.896 120.300 -0.085 0.000 2.263 204 Y HA -0.135 4.415 4.550 0.001 0.000 0.292 204 Y C 2.735 178.529 175.900 -0.177 0.000 1.130 204 Y CA 1.250 59.275 58.100 -0.124 0.000 1.179 204 Y CB -1.692 36.721 38.460 -0.078 0.000 0.998 204 Y HN 0.117 nan 8.280 nan 0.000 0.532 205 H N -0.565 118.482 119.070 -0.038 0.000 2.353 205 H HA -0.140 4.416 4.556 0.001 0.000 0.300 205 H C 2.052 177.279 175.328 -0.168 0.000 1.090 205 H CA 1.775 57.778 56.048 -0.075 0.000 1.327 205 H CB -0.336 29.401 29.762 -0.041 0.000 1.383 205 H HN 0.375 nan 8.280 nan 0.000 0.508 206 Q N -0.136 119.582 119.800 -0.137 0.000 2.124 206 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 206 Q C 2.555 178.143 176.000 -0.687 0.000 0.977 206 Q CA 1.160 56.775 55.803 -0.313 0.000 0.850 206 Q CB -0.103 28.467 28.738 -0.280 0.000 0.901 206 Q HN 0.535 nan 8.270 nan 0.000 0.429 207 A N 0.379 122.618 122.820 -0.968 0.000 1.898 207 A HA -0.190 4.131 4.320 0.001 0.000 0.216 207 A C 2.185 179.597 177.584 -0.285 0.000 1.181 207 A CA 1.644 53.161 52.037 -0.867 0.000 0.620 207 A CB -0.768 17.921 19.000 -0.518 0.000 0.819 207 A HN 0.315 nan 8.150 nan 0.000 0.442 208 S N -0.722 114.863 115.700 -0.193 0.000 2.370 208 S HA -0.172 4.298 4.470 0.001 0.000 0.226 208 S C 1.937 176.500 174.600 -0.061 0.000 1.033 208 S CA 1.695 59.836 58.200 -0.099 0.000 1.011 208 S CB -0.445 62.689 63.200 -0.110 0.000 0.852 208 S HN 0.472 nan 8.310 nan 0.000 0.457 209 L N 1.674 122.858 121.223 -0.065 0.000 2.093 209 L HA 0.154 4.495 4.340 0.001 0.000 0.208 209 L C 2.357 179.235 176.870 0.013 0.000 1.085 209 L CA 1.783 56.613 54.840 -0.017 0.000 0.755 209 L CB -0.662 41.395 42.059 -0.004 0.000 0.904 209 L HN 0.214 nan 8.230 nan 0.000 0.435 210 R N 0.649 121.163 120.500 0.023 0.000 2.189 210 R HA 0.092 4.433 4.340 0.001 0.000 0.223 210 R C 1.251 177.604 176.300 0.088 0.000 1.092 210 R CA 0.855 57.019 56.100 0.107 0.000 0.989 210 R CB -0.675 29.788 30.300 0.273 0.000 0.876 210 R HN 0.481 nan 8.270 nan 0.000 0.457 211 G N 0.321 109.152 108.800 0.053 0.000 2.198 211 G HA2 -0.253 3.707 3.960 0.001 0.000 0.257 211 G HA3 -0.253 3.707 3.960 0.001 0.000 0.257 211 G C 0.153 175.099 174.900 0.076 0.000 1.042 211 G CA 0.288 45.420 45.100 0.054 0.000 0.791 211 G HN 0.532 nan 8.290 nan 0.000 0.502 212 V N -3.130 116.847 119.914 0.105 0.000 3.096 212 V HA 0.601 4.722 4.120 0.001 0.000 0.306 212 V C 1.184 177.328 176.094 0.085 0.000 1.088 212 V CA 0.152 62.526 62.300 0.123 0.000 1.129 212 V CB 1.168 33.117 31.823 0.210 0.000 1.014 212 V HN 0.095 nan 8.190 nan 0.000 0.486 213 K N 1.901 122.341 120.400 0.066 0.000 2.358 213 K HA 0.506 4.826 4.320 0.001 0.000 0.200 213 K C -0.467 176.156 176.600 0.038 0.000 1.030 213 K CA 0.238 56.554 56.287 0.049 0.000 1.097 213 K CB 0.173 32.695 32.500 0.037 0.000 0.862 213 K HN 0.705 nan 8.250 nan 0.000 0.534 214 L N 1.207 122.456 121.223 0.044 0.000 2.445 214 L HA 0.555 4.895 4.340 0.001 0.000 0.262 214 L C -0.436 176.486 176.870 0.086 0.000 0.974 214 L CA -0.986 53.873 54.840 0.032 0.000 0.822 214 L CB 2.341 44.374 42.059 -0.044 0.000 1.339 214 L HN -0.086 nan 8.230 nan 0.000 0.409 215 I N -1.316 119.330 120.570 0.128 0.000 3.002 215 I HA 1.070 5.240 4.170 0.001 0.000 0.310 215 I C -0.211 176.042 176.117 0.226 0.000 1.087 215 I CA -0.514 60.919 61.300 0.222 0.000 1.017 215 I CB 2.407 40.589 38.000 0.304 0.000 1.226 215 I HN 0.584 nan 8.210 nan 0.000 0.443 216 G N 1.382 110.370 108.800 0.313 0.000 2.682 216 G HA2 0.798 4.758 3.960 0.001 0.000 0.303 216 G HA3 0.798 4.758 3.960 0.001 0.000 0.303 216 G C -2.077 173.020 174.900 0.329 0.000 1.341 216 G CA -0.383 44.912 45.100 0.324 0.000 0.784 216 G HN 1.070 nan 8.290 nan 0.000 0.497 217 A N -0.944 122.054 122.820 0.297 0.000 2.454 217 A HA 0.889 5.209 4.320 0.001 0.000 0.302 217 A C -0.676 177.030 177.584 0.203 0.000 1.079 217 A CA -0.540 51.642 52.037 0.242 0.000 0.731 217 A CB 1.910 21.047 19.000 0.228 0.000 1.299 217 A HN 0.935 nan 8.150 nan 0.000 0.413 218 T N 0.977 115.646 114.554 0.192 0.000 2.890 218 T HA 0.380 4.730 4.350 0.001 0.000 0.295 218 T C -0.795 174.019 174.700 0.190 0.000 0.993 218 T CA -0.242 61.944 62.100 0.142 0.000 0.979 218 T CB 0.802 69.714 68.868 0.074 0.000 0.967 218 T HN 0.882 nan 8.240 nan 0.000 0.441 219 C N 6.136 125.493 119.300 0.095 0.000 2.347 219 C HA 0.785 5.245 4.460 0.001 0.000 0.353 219 C C -0.104 174.893 174.990 0.011 0.000 1.273 219 C CA -0.067 58.961 59.018 0.017 0.000 1.861 219 C CB -1.675 26.041 27.740 -0.040 0.000 2.420 219 C HN 1.135 nan 8.230 nan 0.000 0.542 220 H N 2.169 121.164 119.070 -0.125 0.000 3.037 220 H HA 0.546 5.102 4.556 0.001 0.000 0.355 220 H C -1.804 173.434 175.328 -0.150 0.000 1.263 220 H CA -0.813 55.142 56.048 -0.155 0.000 1.129 220 H CB 0.213 29.933 29.762 -0.070 0.000 1.861 220 H HN 0.516 nan 8.280 nan 0.000 0.546 221 Y N 1.140 121.474 120.300 0.056 0.000 2.411 221 Y HA 0.318 4.868 4.550 0.001 0.000 0.333 221 Y C 0.305 176.271 175.900 0.110 0.000 1.186 221 Y CA -0.417 57.705 58.100 0.036 0.000 1.381 221 Y CB 0.931 39.470 38.460 0.132 0.000 1.273 221 Y HN 0.468 nan 8.280 nan 0.000 0.546 222 V N 3.825 123.855 119.914 0.193 0.000 2.461 222 V HA 0.344 4.464 4.120 0.001 0.000 0.275 222 V C 0.291 176.472 176.094 0.145 0.000 1.047 222 V CA -0.446 61.950 62.300 0.160 0.000 0.955 222 V CB 0.777 32.640 31.823 0.067 0.000 0.988 222 V HN 0.954 nan 8.190 nan 0.000 0.471 223 T N 0.756 115.388 114.554 0.130 0.000 2.910 223 T HA 0.608 4.958 4.350 0.001 0.000 0.287 223 T C 1.156 175.874 174.700 0.030 0.000 1.050 223 T CA 0.098 62.236 62.100 0.063 0.000 1.011 223 T CB 1.685 70.593 68.868 0.067 0.000 1.195 223 T HN 0.609 nan 8.240 nan 0.000 0.540 224 E N -0.049 120.150 120.200 -0.001 0.000 2.209 224 E HA -0.053 4.297 4.350 0.001 0.000 0.196 224 E C 0.782 177.378 176.600 -0.007 0.000 0.993 224 E CA 1.536 57.928 56.400 -0.013 0.000 0.819 224 E CB -0.972 28.711 29.700 -0.028 0.000 0.745 224 E HN 0.910 nan 8.360 nan 0.000 0.477 225 E N 0.194 120.391 120.200 -0.005 0.000 2.167 225 E HA 0.462 4.813 4.350 0.001 0.000 0.284 225 E C -0.233 176.359 176.600 -0.013 0.000 1.016 225 E CA -0.979 55.414 56.400 -0.013 0.000 0.817 225 E CB 1.467 31.153 29.700 -0.023 0.000 1.080 225 E HN 0.211 nan 8.360 nan 0.000 0.397 226 L N 4.390 125.604 121.223 -0.014 0.000 2.540 226 L HA -0.052 4.288 4.340 0.001 0.000 0.276 226 L C 0.210 177.038 176.870 -0.070 0.000 1.212 226 L CA 1.016 55.846 54.840 -0.016 0.000 0.893 226 L CB -0.453 41.602 42.059 -0.008 0.000 1.138 226 L HN 0.753 nan 8.230 nan 0.000 0.491 227 D N 2.028 122.367 120.400 -0.101 0.000 3.006 227 D HA -0.289 4.351 4.640 0.001 0.000 0.208 227 D C 0.928 177.033 176.300 -0.324 0.000 1.116 227 D CA 1.374 55.208 54.000 -0.277 0.000 0.998 227 D CB -0.819 39.797 40.800 -0.306 0.000 1.124 227 D HN 0.776 nan 8.370 nan 0.000 0.413 228 A N 0.441 123.150 122.820 -0.184 0.000 2.308 228 A HA 0.488 4.808 4.320 0.001 0.000 0.217 228 A C 1.412 178.931 177.584 -0.109 0.000 1.216 228 A CA 0.805 52.754 52.037 -0.147 0.000 0.864 228 A CB 0.191 19.140 19.000 -0.086 0.000 0.902 228 A HN 0.276 nan 8.150 nan 0.000 0.499 229 G N 0.377 109.131 108.800 -0.077 0.000 2.606 229 G HA2 0.439 4.400 3.960 0.001 0.000 0.252 229 G HA3 0.439 4.400 3.960 0.001 0.000 0.252 229 G C -2.808 172.139 174.900 0.079 0.000 1.206 229 G CA -1.194 43.962 45.100 0.094 0.000 0.861 229 G HN 0.103 nan 8.290 nan 0.000 0.561 230 P HA 0.063 nan 4.420 nan 0.000 0.262 230 P C -0.062 177.286 177.300 0.081 0.000 1.199 230 P CA 0.290 63.450 63.100 0.099 0.000 0.763 230 P CB 0.389 32.181 31.700 0.154 0.000 0.790 231 I N 4.397 124.962 120.570 -0.008 0.000 2.416 231 I HA 0.085 4.256 4.170 0.001 0.000 0.288 231 I C 1.689 177.766 176.117 -0.067 0.000 1.051 231 I CA 0.117 61.396 61.300 -0.035 0.000 1.375 231 I CB 0.640 38.587 38.000 -0.090 0.000 1.407 231 I HN 0.378 nan 8.210 nan 0.000 0.516 232 I N 3.630 124.139 120.570 -0.101 0.000 2.729 232 I HA 0.109 4.279 4.170 0.001 0.000 0.256 232 I C 0.562 176.633 176.117 -0.078 0.000 1.115 232 I CA 0.592 61.812 61.300 -0.134 0.000 1.446 232 I CB 0.284 38.133 38.000 -0.252 0.000 1.176 232 I HN 0.555 nan 8.210 nan 0.000 0.446 233 E N 0.193 120.363 120.200 -0.051 0.000 2.392 233 E HA 0.437 4.787 4.350 0.001 0.000 0.279 233 E C -1.528 175.083 176.600 0.018 0.000 0.964 233 E CA -0.525 55.868 56.400 -0.011 0.000 0.777 233 E CB 1.615 31.314 29.700 -0.001 0.000 1.249 233 E HN 0.058 nan 8.360 nan 0.000 0.449 234 Q N 1.279 121.112 119.800 0.056 0.000 2.416 234 Q HA 0.566 4.907 4.340 0.001 0.000 0.281 234 Q C -1.556 174.548 176.000 0.173 0.000 1.067 234 Q CA -1.007 54.870 55.803 0.122 0.000 0.809 234 Q CB 2.444 31.252 28.738 0.118 0.000 1.418 234 Q HN 0.516 nan 8.270 nan 0.000 0.411 235 D N 0.038 120.567 120.400 0.215 0.000 2.643 235 D HA 0.635 5.275 4.640 0.001 0.000 0.283 235 D C -1.623 174.790 176.300 0.188 0.000 1.242 235 D CA -0.364 53.740 54.000 0.174 0.000 0.863 235 D CB 2.471 43.337 40.800 0.111 0.000 1.382 235 D HN 0.339 nan 8.370 nan 0.000 0.444 236 V N -1.843 118.129 119.914 0.096 0.000 3.160 236 V HA 0.900 5.020 4.120 0.001 0.000 0.310 236 V C -1.205 174.910 176.094 0.035 0.000 1.181 236 V CA -0.759 61.576 62.300 0.059 0.000 1.047 236 V CB 1.729 33.515 31.823 -0.061 0.000 1.068 236 V HN 0.357 nan 8.190 nan 0.000 0.441 237 V N 1.333 121.270 119.914 0.037 0.000 2.925 237 V HA 0.664 4.785 4.120 0.001 0.000 0.311 237 V C -0.229 175.863 176.094 -0.003 0.000 1.104 237 V CA -0.814 61.481 62.300 -0.009 0.000 0.954 237 V CB 2.014 33.825 31.823 -0.019 0.000 1.022 237 V HN 1.249 nan 8.190 nan 0.000 0.427 238 R N 3.712 124.181 120.500 -0.051 0.000 2.438 238 R HA 0.673 5.013 4.340 0.001 0.000 0.287 238 R C -0.714 175.590 176.300 0.007 0.000 1.077 238 R CA 0.101 56.184 56.100 -0.028 0.000 1.034 238 R CB 1.282 31.551 30.300 -0.052 0.000 0.993 238 R HN 0.851 nan 8.270 nan 0.000 0.459 239 V N 0.687 120.635 119.914 0.057 0.000 3.074 239 V HA 0.848 4.969 4.120 0.001 0.000 0.314 239 V C -0.556 175.562 176.094 0.041 0.000 1.117 239 V CA -0.445 61.915 62.300 0.100 0.000 1.014 239 V CB 1.862 33.764 31.823 0.132 0.000 1.057 239 V HN 0.999 nan 8.190 nan 0.000 0.438 240 S N -0.394 115.311 115.700 0.008 0.000 2.776 240 S HA 0.449 4.919 4.470 0.001 0.000 0.292 240 S C 0.900 175.454 174.600 -0.077 0.000 1.187 240 S CA -0.005 58.170 58.200 -0.043 0.000 0.834 240 S CB 1.053 64.167 63.200 -0.143 0.000 1.199 240 S HN 1.395 nan 8.310 nan 0.000 0.514 241 H N 0.703 119.783 119.070 0.015 0.000 2.489 241 H HA 0.061 4.617 4.556 0.001 0.000 0.293 241 H C 1.449 176.777 175.328 -0.001 0.000 1.066 241 H CA 1.284 57.334 56.048 0.004 0.000 1.305 241 H CB -0.327 29.437 29.762 0.003 0.000 1.386 241 H HN 0.567 nan 8.280 nan 0.000 0.551 242 R N 0.653 120.835 120.500 -0.530 0.000 2.189 242 R HA -0.008 4.332 4.340 0.001 0.000 0.223 242 R C -0.166 176.066 176.300 -0.112 0.000 1.092 242 R CA 0.731 56.673 56.100 -0.263 0.000 0.989 242 R CB 0.201 30.334 30.300 -0.279 0.000 0.876 242 R HN 0.358 nan 8.270 nan 0.000 0.457 243 D N 1.067 121.408 120.400 -0.098 0.000 2.274 243 D HA 0.064 4.704 4.640 0.001 0.000 0.239 243 D C -0.042 176.179 176.300 -0.132 0.000 1.104 243 D CA -0.010 53.928 54.000 -0.104 0.000 0.840 243 D CB 1.633 42.397 40.800 -0.059 0.000 1.100 243 D HN 0.083 nan 8.370 nan 0.000 0.477 244 S N 1.497 117.102 115.700 -0.159 0.000 2.589 244 S HA 0.146 4.616 4.470 0.001 0.000 0.265 244 S C 1.745 176.207 174.600 -0.230 0.000 1.342 244 S CA -0.621 57.482 58.200 -0.162 0.000 1.005 244 S CB 0.929 64.040 63.200 -0.149 0.000 0.909 244 S HN 0.429 nan 8.310 nan 0.000 0.555 245 I N 1.424 121.857 120.570 -0.228 0.000 2.248 245 I HA -0.228 3.942 4.170 0.001 0.000 0.248 245 I C 2.541 178.457 176.117 -0.335 0.000 1.107 245 I CA 1.673 62.785 61.300 -0.313 0.000 1.373 245 I CB -0.576 37.159 38.000 -0.442 0.000 1.055 245 I HN 0.749 nan 8.210 nan 0.000 0.418 246 E N 0.761 120.795 120.200 -0.276 0.000 2.106 246 E HA -0.115 4.235 4.350 0.001 0.000 0.192 246 E C 0.838 177.217 176.600 -0.368 0.000 0.984 246 E CA 0.646 56.889 56.400 -0.262 0.000 0.806 246 E CB -0.866 28.727 29.700 -0.178 0.000 0.750 246 E HN 0.474 nan 8.360 nan 0.000 0.458 250 R N 0.310 120.533 120.500 -0.461 0.000 2.075 250 R HA -0.079 4.261 4.340 0.001 0.000 0.232 250 R C 2.179 178.400 176.300 -0.132 0.000 1.126 250 R CA 2.163 58.082 56.100 -0.302 0.000 0.963 250 R CB -0.194 29.940 30.300 -0.277 0.000 0.858 250 R HN 0.414 nan 8.270 nan 0.000 0.435 251 F N 0.387 120.202 119.950 -0.226 0.000 2.134 251 F HA 0.029 4.557 4.527 0.001 0.000 0.299 251 F C 2.470 178.176 175.800 -0.157 0.000 1.097 251 F CA 1.070 58.972 58.000 -0.163 0.000 1.264 251 F CB -1.468 37.452 39.000 -0.133 0.000 1.001 251 F HN 0.201 nan 8.300 nan 0.000 0.479 252 G N 0.253 108.991 108.800 -0.104 0.000 2.513 252 G HA2 -0.295 3.665 3.960 0.001 0.000 0.219 252 G HA3 -0.295 3.665 3.960 0.001 0.000 0.219 252 G C 1.951 176.865 174.900 0.023 0.000 1.160 252 G CA 0.899 45.954 45.100 -0.075 0.000 0.767 252 G HN 0.260 nan 8.290 nan 0.000 0.571 253 R N 0.186 120.589 120.500 -0.162 0.000 2.091 253 R HA -0.074 4.266 4.340 0.001 0.000 0.238 253 R C 2.199 178.483 176.300 -0.026 0.000 1.136 253 R CA 1.434 57.335 56.100 -0.331 0.000 0.959 253 R CB -0.338 29.534 30.300 -0.713 0.000 0.856 253 R HN 0.287 nan 8.270 nan 0.000 0.437 254 D N 0.102 120.506 120.400 0.006 0.000 2.117 254 D HA -0.100 4.541 4.640 0.001 0.000 0.198 254 D C 2.006 178.361 176.300 0.091 0.000 0.982 254 D CA 1.008 55.043 54.000 0.059 0.000 0.828 254 D CB -0.057 40.766 40.800 0.038 0.000 0.967 254 D HN 0.017 nan 8.370 nan 0.000 0.464 255 V N 1.214 121.192 119.914 0.107 0.000 2.358 255 V HA -0.205 3.915 4.120 0.001 0.000 0.246 255 V C 2.273 178.460 176.094 0.156 0.000 1.047 255 V CA 1.504 63.882 62.300 0.130 0.000 1.035 255 V CB -0.515 31.404 31.823 0.160 0.000 0.658 255 V HN 0.157 nan 8.190 nan 0.000 0.452 256 E N 0.925 121.242 120.200 0.196 0.000 2.058 256 E HA -0.190 4.160 4.350 0.001 0.000 0.194 256 E C 1.322 178.023 176.600 0.168 0.000 0.997 256 E CA 1.222 57.749 56.400 0.212 0.000 0.801 256 E CB -0.114 29.772 29.700 0.310 0.000 0.746 256 E HN 0.730 nan 8.360 nan 0.000 0.450 260 L N 2.141 123.392 121.223 0.047 0.000 2.027 260 L HA 0.145 4.485 4.340 0.001 0.000 0.206 260 L C 2.445 179.324 176.870 0.016 0.000 1.074 260 L CA 3.013 57.862 54.840 0.016 0.000 0.745 260 L CB -0.703 41.363 42.059 0.012 0.000 0.898 260 L HN 0.340 nan 8.230 nan 0.000 0.433 261 A N -0.344 122.500 122.820 0.038 0.000 1.877 261 A HA -0.211 4.109 4.320 0.001 0.000 0.216 261 A C 2.420 180.030 177.584 0.044 0.000 1.186 261 A CA 1.771 53.837 52.037 0.048 0.000 0.620 261 A CB -0.565 18.475 19.000 0.066 0.000 0.822 261 A HN 0.493 nan 8.150 nan 0.000 0.443 262 R N -0.999 119.526 120.500 0.042 0.000 2.081 262 R HA -0.123 4.217 4.340 0.001 0.000 0.235 262 R C 2.409 178.725 176.300 0.027 0.000 1.131 262 R CA 1.257 57.380 56.100 0.038 0.000 0.960 262 R CB -0.699 29.623 30.300 0.038 0.000 0.856 262 R HN 0.549 nan 8.270 nan 0.000 0.436 263 G N 1.401 110.204 108.800 0.006 0.000 2.402 263 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 263 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 263 G C 1.361 176.258 174.900 -0.005 0.000 1.162 263 G CA 0.269 45.354 45.100 -0.026 0.000 0.777 263 G HN 0.174 nan 8.290 nan 0.000 0.539 264 L N 0.670 121.893 121.223 0.000 0.000 2.046 264 L HA 0.082 4.422 4.340 0.001 0.000 0.208 264 L C 2.653 179.581 176.870 0.097 0.000 1.077 264 L CA 2.030 56.889 54.840 0.032 0.000 0.747 264 L CB -0.621 41.445 42.059 0.011 0.000 0.896 264 L HN 0.222 nan 8.230 nan 0.000 0.432 265 R N -0.731 119.815 120.500 0.077 0.000 2.081 265 R HA -0.131 4.210 4.340 0.001 0.000 0.235 265 R C 2.150 178.506 176.300 0.092 0.000 1.131 265 R CA 1.287 57.438 56.100 0.085 0.000 0.960 265 R CB -0.324 30.017 30.300 0.068 0.000 0.856 265 R HN 0.514 nan 8.270 nan 0.000 0.436 266 A N -0.144 122.726 122.820 0.085 0.000 1.902 266 A HA -0.240 4.080 4.320 0.001 0.000 0.217 266 A C 1.929 179.578 177.584 0.108 0.000 1.181 266 A CA 1.872 53.958 52.037 0.081 0.000 0.623 266 A CB -0.851 18.182 19.000 0.055 0.000 0.818 266 A HN 0.618 nan 8.150 nan 0.000 0.443 267 H N -0.202 118.900 119.070 0.053 0.000 2.319 267 H HA -0.028 4.529 4.556 0.001 0.000 0.299 267 H C 1.754 177.135 175.328 0.088 0.000 1.092 267 H CA 2.006 58.110 56.048 0.094 0.000 1.302 267 H CB -0.230 29.595 29.762 0.106 0.000 1.373 267 H HN 0.357 nan 8.280 nan 0.000 0.497 268 L N 0.143 121.482 121.223 0.194 0.000 2.191 268 L HA -0.117 4.223 4.340 0.001 0.000 0.212 268 L C 1.650 178.554 176.870 0.057 0.000 1.103 268 L CA 1.362 56.281 54.840 0.132 0.000 0.769 268 L CB -0.214 41.930 42.059 0.141 0.000 0.908 268 L HN 0.452 nan 8.230 nan 0.000 0.438 269 E N -0.630 119.602 120.200 0.053 0.000 2.465 269 E HA -0.048 4.303 4.350 0.001 0.000 0.191 269 E C -0.512 176.109 176.600 0.035 0.000 1.053 269 E CA -0.121 56.307 56.400 0.047 0.000 0.869 269 E CB 0.265 29.999 29.700 0.057 0.000 0.977 269 E HN 0.287 nan 8.360 nan 0.000 0.483 270 D N 0.666 121.060 120.400 -0.010 0.000 2.723 270 D HA -0.207 4.434 4.640 0.001 0.000 0.236 270 D C 0.415 176.754 176.300 0.064 0.000 1.138 270 D CA 0.600 54.591 54.000 -0.014 0.000 0.676 270 D CB -0.879 39.922 40.800 0.001 0.000 1.069 270 D HN 0.340 nan 8.370 nan 0.000 0.430 271 R N -0.510 120.034 120.500 0.073 0.000 2.397 271 R HA 0.196 4.536 4.340 0.001 0.000 0.241 271 R C 0.328 176.668 176.300 0.066 0.000 0.914 271 R CA 0.117 56.299 56.100 0.136 0.000 1.071 271 R CB 1.209 31.582 30.300 0.122 0.000 1.116 271 R HN -0.038 nan 8.270 nan 0.000 0.524 272 V N 2.269 122.206 119.914 0.038 0.000 2.409 272 V HA 0.346 4.467 4.120 0.001 0.000 0.291 272 V C -0.867 175.233 176.094 0.009 0.000 1.020 272 V CA -0.811 61.499 62.300 0.017 0.000 0.848 272 V CB 1.665 33.577 31.823 0.148 0.000 0.990 272 V HN 0.006 nan 8.190 nan 0.000 0.430 273 L N 5.557 126.725 121.223 -0.092 0.000 2.365 273 L HA 0.681 5.022 4.340 0.001 0.000 0.273 273 L C -0.233 176.551 176.870 -0.144 0.000 1.000 273 L CA -0.413 54.383 54.840 -0.073 0.000 0.819 273 L CB 2.080 44.126 42.059 -0.022 0.000 1.284 273 L HN 0.357 nan 8.230 nan 0.000 0.418 274 V N 1.731 121.560 119.914 -0.141 0.000 2.435 274 V HA 0.559 4.679 4.120 0.001 0.000 0.290 274 V C -1.087 174.950 176.094 -0.095 0.000 1.030 274 V CA -0.543 61.624 62.300 -0.221 0.000 0.881 274 V CB 1.480 32.946 31.823 -0.595 0.000 0.983 274 V HN 0.826 nan 8.190 nan 0.000 0.445 275 H N 2.655 121.598 119.070 -0.211 0.000 3.029 275 H HA 0.378 4.935 4.556 0.001 0.000 0.358 275 H C -0.437 174.801 175.328 -0.149 0.000 1.129 275 H CA -0.487 55.465 56.048 -0.159 0.000 1.230 275 H CB 1.406 31.142 29.762 -0.044 0.000 1.827 275 H HN 0.654 nan 8.280 nan 0.000 0.530 276 D N 3.342 123.354 120.400 -0.647 0.000 2.708 276 D HA -0.254 4.386 4.640 0.001 0.000 0.236 276 D C 0.120 176.301 176.300 -0.199 0.000 1.146 276 D CA 1.581 55.336 54.000 -0.407 0.000 0.662 276 D CB -1.090 39.495 40.800 -0.358 0.000 1.059 276 D HN 0.842 nan 8.370 nan 0.000 0.428 277 N N -1.394 117.211 118.700 -0.158 0.000 2.741 277 N HA -0.256 4.484 4.740 0.001 0.000 0.251 277 N C -0.845 174.616 175.510 -0.082 0.000 1.112 277 N CA 1.767 54.764 53.050 -0.089 0.000 0.750 277 N CB -0.133 38.314 38.487 -0.067 0.000 1.119 277 N HN 0.543 nan 8.380 nan 0.000 0.561 278 K N -1.135 119.203 120.400 -0.105 0.000 2.433 278 K HA 0.611 4.932 4.320 0.001 0.000 0.252 278 K C -0.319 176.209 176.600 -0.120 0.000 1.015 278 K CA -0.435 55.794 56.287 -0.097 0.000 0.860 278 K CB 1.632 34.076 32.500 -0.093 0.000 1.359 278 K HN 0.184 nan 8.250 nan 0.000 0.452 279 T N -2.224 112.252 114.554 -0.131 0.000 2.856 279 T HA 0.426 4.776 4.350 0.001 0.000 0.283 279 T C -0.379 174.152 174.700 -0.282 0.000 1.008 279 T CA -0.865 61.135 62.100 -0.167 0.000 0.997 279 T CB 1.407 70.221 68.868 -0.090 0.000 0.992 279 T HN 0.360 nan 8.240 nan 0.000 0.454 280 V N 2.473 122.134 119.914 -0.422 0.000 2.407 280 V HA 0.752 4.872 4.120 0.001 0.000 0.278 280 V C -0.875 174.895 176.094 -0.541 0.000 1.037 280 V CA -0.529 61.411 62.300 -0.599 0.000 0.900 280 V CB 0.988 32.267 31.823 -0.905 0.000 0.983 280 V HN 0.851 nan 8.190 nan 0.000 0.459 281 V N 7.602 127.245 119.914 -0.452 0.000 2.349 281 V HA 0.445 4.565 4.120 0.001 0.000 0.284 281 V C -0.572 175.404 176.094 -0.198 0.000 1.014 281 V CA -0.307 61.837 62.300 -0.261 0.000 0.826 281 V CB 0.888 32.633 31.823 -0.131 0.000 1.009 281 V HN 0.799 nan 8.190 nan 0.000 0.431 282 F N 3.230 123.165 119.950 -0.025 0.000 2.404 282 F HA 0.422 4.950 4.527 0.000 0.000 0.359 282 F C 0.893 176.694 175.800 0.003 0.000 1.134 282 F CA -0.519 57.477 58.000 -0.006 0.000 1.160 282 F CB 0.226 39.238 39.000 0.021 0.000 1.186 282 F HN 0.442 nan 8.300 nan 0.000 0.526 283 D N 0.000 120.510 120.400 0.184 0.000 6.856 283 D HA 0.000 4.640 4.640 0.001 0.000 0.175 283 D CA 0.000 54.063 54.000 0.105 0.000 0.868 283 D CB 0.000 40.840 40.800 0.067 0.000 0.688 283 D HN 0.000 nan 8.370 nan 0.000 0.683