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 2ivk_1_D DATA FIRST_RESID 19 DATA SEQUENCE APPSSFSAAK QQAVKIYQDH PISFYcGcDI EWQGKKGIPN LETcGYQVRK DATA SEQUENCE QQTRASRIEW EAVVPAWQFG HHRQcWQKGG RKNcSKNDQQ FRLMEADLHN DATA SEQUENCE LTPAIGEVNG DRSNFNFSQW NGVDGVSYGR cEMQVNFKQR KVMPPDRARG DATA SEQUENCE SIARTYLYMS QEYGFQLSKQ QQQLMQAWNK SYPVDEWEcT RDDRIAKIQG DATA SEQUENCE NHNPFVQQSc Q 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.572 177.584 -0.021 0.000 1.274 19 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 19 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 20 P HA 0.280 nan 4.420 nan 0.000 0.266 20 P C -2.372 174.911 177.300 -0.028 0.000 1.195 20 P CA -0.434 62.649 63.100 -0.029 0.000 0.768 20 P CB -0.576 31.119 31.700 -0.009 0.000 0.838 21 P HA -0.090 nan 4.420 nan 0.000 0.265 21 P C 1.283 178.568 177.300 -0.025 0.000 1.187 21 P CA 0.175 63.247 63.100 -0.046 0.000 0.766 21 P CB 0.450 32.105 31.700 -0.076 0.000 0.820 22 S N 2.613 118.303 115.700 -0.017 0.000 2.472 22 S HA -0.263 4.208 4.470 0.003 0.000 0.292 22 S C 1.020 175.634 174.600 0.023 0.000 1.175 22 S CA 2.323 60.524 58.200 0.001 0.000 1.249 22 S CB -0.634 62.564 63.200 -0.003 0.000 1.208 22 S HN 0.937 nan 8.310 nan 0.000 0.442 23 S N -1.933 113.782 115.700 0.026 0.000 2.929 23 S HA 0.567 5.039 4.470 0.003 0.000 0.311 23 S C 0.206 174.874 174.600 0.113 0.000 1.213 23 S CA -0.000 58.249 58.200 0.081 0.000 0.908 23 S CB 0.015 63.276 63.200 0.102 0.000 1.287 23 S HN 0.313 nan 8.310 nan 0.000 0.594 24 F N 1.931 121.883 119.950 0.004 0.000 2.014 24 F HA 0.063 4.593 4.527 0.004 0.000 0.295 24 F C 2.864 178.645 175.800 -0.031 0.000 1.145 24 F CA 2.454 60.454 58.000 -0.000 0.000 1.178 24 F CB -1.075 37.955 39.000 0.050 0.000 0.972 24 F HN 0.624 nan 8.300 nan 0.000 0.476 25 S N 0.090 115.804 115.700 0.023 0.000 2.393 25 S HA -0.372 4.099 4.470 0.003 0.000 0.235 25 S C 2.243 176.734 174.600 -0.181 0.000 1.061 25 S CA 2.176 60.304 58.200 -0.120 0.000 1.129 25 S CB -1.217 61.987 63.200 0.007 0.000 1.011 25 S HN 0.643 nan 8.310 nan 0.000 0.436 26 A N 1.478 124.236 122.820 -0.104 0.000 1.849 26 A HA 0.020 4.341 4.320 0.003 0.000 0.217 26 A C 2.469 179.934 177.584 -0.198 0.000 1.202 26 A CA 2.439 54.402 52.037 -0.123 0.000 0.629 26 A CB -1.606 17.351 19.000 -0.071 0.000 0.834 26 A HN 0.921 nan 8.150 nan 0.000 0.447 27 A N -0.769 121.936 122.820 -0.192 0.000 2.093 27 A HA -0.238 4.084 4.320 0.003 0.000 0.222 27 A C 2.009 179.327 177.584 -0.443 0.000 1.162 27 A CA 2.516 54.401 52.037 -0.254 0.000 0.655 27 A CB -0.462 18.436 19.000 -0.170 0.000 0.805 27 A HN 0.593 nan 8.150 nan 0.000 0.461 28 K N -0.602 119.494 120.400 -0.507 0.000 2.007 28 K HA -0.102 4.220 4.320 0.003 0.000 0.206 28 K C 2.240 178.491 176.600 -0.583 0.000 1.047 28 K CA 1.656 57.532 56.287 -0.686 0.000 0.937 28 K CB -0.272 31.875 32.500 -0.589 0.000 0.718 28 K HN 0.519 nan 8.250 nan 0.000 0.438 29 Q N -0.262 119.324 119.800 -0.356 0.000 2.291 29 Q HA -0.179 4.163 4.340 0.003 0.000 0.205 29 Q C 1.738 177.566 176.000 -0.287 0.000 0.970 29 Q CA 1.236 56.882 55.803 -0.262 0.000 0.876 29 Q CB 0.153 28.792 28.738 -0.164 0.000 0.935 29 Q HN 0.246 nan 8.270 nan 0.000 0.455 30 Q N -0.578 119.035 119.800 -0.312 0.000 2.389 30 Q HA 0.039 4.381 4.340 0.003 0.000 0.204 30 Q C 1.457 177.247 176.000 -0.350 0.000 0.944 30 Q CA 1.088 56.729 55.803 -0.270 0.000 0.908 30 Q CB -0.037 28.569 28.738 -0.220 0.000 1.002 30 Q HN 0.408 nan 8.270 nan 0.000 0.493 31 A N -0.559 121.910 122.820 -0.586 0.000 1.854 31 A HA -0.081 4.241 4.320 0.003 0.000 0.214 31 A C 2.156 179.414 177.584 -0.543 0.000 1.192 31 A CA 1.356 52.894 52.037 -0.833 0.000 0.611 31 A CB -0.962 16.840 19.000 -1.997 0.000 0.832 31 A HN 0.226 nan 8.150 nan 0.000 0.442 32 V N 0.725 120.318 119.914 -0.535 0.000 2.236 32 V HA -0.417 3.704 4.120 0.003 0.000 0.255 32 V C 2.455 178.300 176.094 -0.415 0.000 1.068 32 V CA 2.697 64.684 62.300 -0.523 0.000 1.044 32 V CB -0.868 30.696 31.823 -0.432 0.000 0.653 32 V HN 0.614 nan 8.190 nan 0.000 0.448 33 K N -0.535 119.706 120.400 -0.265 0.000 2.218 33 K HA -0.164 4.157 4.320 0.003 0.000 0.205 33 K C 1.881 178.447 176.600 -0.057 0.000 1.046 33 K CA 1.549 57.748 56.287 -0.148 0.000 0.933 33 K CB -0.267 32.159 32.500 -0.124 0.000 0.728 33 K HN 0.484 nan 8.250 nan 0.000 0.454 34 I N -0.755 119.807 120.570 -0.014 0.000 2.480 34 I HA -0.170 4.001 4.170 0.003 0.000 0.251 34 I C 1.068 177.305 176.117 0.199 0.000 1.124 34 I CA 1.156 62.511 61.300 0.092 0.000 1.444 34 I CB -0.247 37.806 38.000 0.088 0.000 1.098 34 I HN 0.086 nan 8.210 nan 0.000 0.428 35 Y N 1.547 121.982 120.300 0.225 0.000 2.645 35 Y HA 0.147 4.699 4.550 0.003 0.000 0.307 35 Y C 2.244 178.431 175.900 0.479 0.000 1.151 35 Y CA -0.174 58.160 58.100 0.390 0.000 1.291 35 Y CB -0.238 38.628 38.460 0.677 0.000 1.135 35 Y HN 0.132 nan 8.280 nan 0.000 0.523 36 Q N 0.679 120.667 119.800 0.313 0.000 1.990 36 Q HA -0.162 4.180 4.340 0.003 0.000 0.200 36 Q C 1.318 177.500 176.000 0.303 0.000 0.980 36 Q CA 1.674 57.670 55.803 0.321 0.000 0.832 36 Q CB -0.346 28.465 28.738 0.121 0.000 0.897 36 Q HN 0.673 nan 8.270 nan 0.000 0.427 37 D N -1.011 119.486 120.400 0.162 0.000 2.400 37 D HA -0.109 4.533 4.640 0.003 0.000 0.243 37 D C -0.122 176.161 176.300 -0.029 0.000 1.184 37 D CA 0.315 54.356 54.000 0.068 0.000 0.853 37 D CB -0.107 40.728 40.800 0.059 0.000 0.944 37 D HN 0.160 nan 8.370 nan 0.000 0.501 38 H N 0.334 119.346 119.070 -0.096 0.000 2.838 38 H HA 0.209 4.767 4.556 0.003 0.000 0.234 38 H C -2.950 172.411 175.328 0.054 0.000 1.397 38 H CA -0.916 54.961 56.048 -0.285 0.000 1.470 38 H CB 1.277 30.399 29.762 -1.065 0.000 1.974 38 H HN -0.031 nan 8.280 nan 0.000 0.625 39 P HA 0.232 nan 4.420 nan 0.000 0.225 39 P C -0.311 176.929 177.300 -0.101 0.000 1.813 39 P CA 0.169 63.226 63.100 -0.071 0.000 1.013 39 P CB -0.268 31.284 31.700 -0.248 0.000 1.961 40 I N -0.172 120.459 120.570 0.102 0.000 2.478 40 I HA 0.180 4.352 4.170 0.003 0.000 0.287 40 I C 0.285 176.469 176.117 0.112 0.000 1.042 40 I CA -0.602 60.746 61.300 0.080 0.000 1.067 40 I CB 2.092 40.172 38.000 0.133 0.000 1.233 40 I HN -0.107 nan 8.210 nan 0.000 0.431 41 S N 4.435 120.135 115.700 -0.000 0.000 2.537 41 S HA 0.030 4.502 4.470 0.003 0.000 0.286 41 S C 0.979 175.640 174.600 0.101 0.000 1.299 41 S CA -0.233 57.963 58.200 -0.006 0.000 1.067 41 S CB 0.375 63.563 63.200 -0.021 0.000 0.864 41 S HN 0.540 nan 8.310 nan 0.000 0.494 42 F N 4.030 123.907 119.950 -0.121 0.000 2.063 42 F HA -0.277 4.252 4.527 0.002 0.000 0.298 42 F C 1.530 177.298 175.800 -0.052 0.000 1.105 42 F CA 2.028 59.941 58.000 -0.145 0.000 1.215 42 F CB -0.455 38.276 39.000 -0.449 0.000 0.972 42 F HN 0.875 nan 8.300 nan 0.000 0.483 43 Y N -5.236 115.012 120.300 -0.087 0.000 2.512 43 Y HA 0.221 4.772 4.550 0.003 0.000 0.268 43 Y C 2.317 178.167 175.900 -0.083 0.000 1.102 43 Y CA 0.108 58.080 58.100 -0.214 0.000 1.261 43 Y CB -1.136 37.178 38.460 -0.243 0.000 1.250 43 Y HN -0.022 nan 8.280 nan 0.000 0.506 44 c N 1.170 119.924 118.600 0.257 0.000 2.486 44 c HA 0.366 4.938 4.570 0.003 0.000 0.279 44 c C 2.292 176.428 174.090 0.076 0.000 1.302 44 c CA 1.814 58.224 56.329 0.134 0.000 1.720 44 c CB -0.698 41.899 42.510 0.145 0.000 2.030 44 c HN 0.990 nan 8.230 nan 0.000 0.490 45 G N -1.289 107.546 108.800 0.058 0.000 2.176 45 G HA2 -0.221 3.740 3.960 0.003 0.000 0.232 45 G HA3 -0.221 3.740 3.960 0.003 0.000 0.232 45 G C 0.107 175.000 174.900 -0.011 0.000 0.986 45 G CA 0.106 45.219 45.100 0.023 0.000 0.643 45 G HN 0.522 nan 8.290 nan 0.000 0.522 46 c N 2.148 120.732 118.600 -0.025 0.000 2.679 46 c HA 0.395 4.967 4.570 0.003 0.000 0.417 46 c C 0.791 174.816 174.090 -0.109 0.000 1.302 46 c CA -0.768 55.524 56.329 -0.062 0.000 1.973 46 c CB 0.241 42.701 42.510 -0.084 0.000 2.715 46 c HN 0.507 nan 8.230 nan 0.000 0.628 47 D N 2.222 122.551 120.400 -0.119 0.000 2.424 47 D HA 0.232 4.874 4.640 0.003 0.000 0.244 47 D C 0.149 176.305 176.300 -0.240 0.000 1.134 47 D CA 0.515 54.419 54.000 -0.159 0.000 0.881 47 D CB 0.646 41.366 40.800 -0.133 0.000 1.191 47 D HN 0.361 nan 8.370 nan 0.000 0.445 48 I N 0.775 121.140 120.570 -0.342 0.000 2.498 48 I HA 0.230 4.402 4.170 0.003 0.000 0.301 48 I C 0.531 176.278 176.117 -0.617 0.000 0.984 48 I CA -0.530 60.425 61.300 -0.576 0.000 1.204 48 I CB 1.455 38.895 38.000 -0.933 0.000 1.362 48 I HN 0.318 nan 8.210 nan 0.000 0.471 49 E N 5.640 125.485 120.200 -0.592 0.000 2.402 49 E HA 0.257 4.609 4.350 0.003 0.000 0.244 49 E C -1.545 174.891 176.600 -0.273 0.000 0.945 49 E CA -0.590 55.587 56.400 -0.372 0.000 0.774 49 E CB 0.801 30.387 29.700 -0.190 0.000 1.296 49 E HN 0.439 nan 8.360 nan 0.000 0.414 50 W N 2.784 124.093 121.300 0.015 0.000 2.181 50 W HA 0.180 4.842 4.660 0.003 0.000 0.335 50 W C 0.498 177.033 176.519 0.027 0.000 1.310 50 W CA -0.447 56.919 57.345 0.035 0.000 1.226 50 W CB 0.692 30.192 29.460 0.067 0.000 1.155 50 W HN 0.377 nan 8.180 nan 0.000 0.565 51 Q N 2.896 122.873 119.800 0.295 0.000 3.429 51 Q HA 0.320 4.662 4.340 0.003 0.000 0.237 51 Q C 0.562 176.644 176.000 0.138 0.000 0.932 51 Q CA 0.127 56.029 55.803 0.165 0.000 0.731 51 Q CB 1.288 30.088 28.738 0.103 0.000 1.383 51 Q HN 0.849 nan 8.270 nan 0.000 0.446 52 G N 2.372 111.246 108.800 0.123 0.000 2.609 52 G HA2 -0.382 3.580 3.960 0.003 0.000 0.288 52 G HA3 -0.382 3.580 3.960 0.003 0.000 0.288 52 G C 0.827 175.768 174.900 0.068 0.000 1.211 52 G CA 0.490 45.635 45.100 0.076 0.000 0.963 52 G HN 0.432 nan 8.290 nan 0.000 0.541 53 K N 1.813 122.250 120.400 0.062 0.000 2.044 53 K HA 0.007 4.329 4.320 0.003 0.000 0.204 53 K C 1.545 178.211 176.600 0.111 0.000 1.049 53 K CA 1.811 58.130 56.287 0.053 0.000 0.945 53 K CB -0.264 32.259 32.500 0.038 0.000 0.724 53 K HN 0.675 nan 8.250 nan 0.000 0.440 54 K N -0.080 120.404 120.400 0.140 0.000 2.399 54 K HA 0.480 4.802 4.320 0.003 0.000 0.247 54 K C 0.505 177.293 176.600 0.314 0.000 1.036 54 K CA -0.653 55.752 56.287 0.197 0.000 0.977 54 K CB 0.439 33.016 32.500 0.128 0.000 1.272 54 K HN 0.110 nan 8.250 nan 0.000 0.501 55 G N -0.414 108.571 108.800 0.308 0.000 2.672 55 G HA2 0.614 4.576 3.960 0.003 0.000 0.292 55 G HA3 0.614 4.576 3.960 0.003 0.000 0.292 55 G C -1.550 173.344 174.900 -0.010 0.000 1.375 55 G CA -0.727 44.545 45.100 0.287 0.000 0.890 55 G HN 0.312 nan 8.290 nan 0.000 0.476 56 I N 1.830 122.300 120.570 -0.166 0.000 2.534 56 I HA 0.427 4.599 4.170 0.003 0.000 0.288 56 I C -2.245 173.717 176.117 -0.259 0.000 1.077 56 I CA -1.969 59.226 61.300 -0.174 0.000 1.051 56 I CB 2.942 40.880 38.000 -0.103 0.000 1.234 56 I HN 0.262 nan 8.210 nan 0.000 0.425 57 P HA 0.238 nan 4.420 nan 0.000 0.279 57 P C -0.870 176.323 177.300 -0.177 0.000 1.276 57 P CA -0.570 62.384 63.100 -0.245 0.000 0.801 57 P CB 1.012 32.562 31.700 -0.250 0.000 1.127 58 N N 0.426 119.038 118.700 -0.146 0.000 2.699 58 N HA 0.179 4.921 4.740 0.003 0.000 0.232 58 N C 1.290 176.762 175.510 -0.063 0.000 1.027 58 N CA -0.293 52.699 53.050 -0.097 0.000 0.920 58 N CB -0.526 37.910 38.487 -0.084 0.000 1.148 58 N HN 0.254 nan 8.380 nan 0.000 0.509 59 L N 1.160 122.348 121.223 -0.057 0.000 2.082 59 L HA -0.294 4.048 4.340 0.003 0.000 0.223 59 L C 1.889 178.793 176.870 0.057 0.000 1.086 59 L CA 1.680 56.521 54.840 0.002 0.000 0.793 59 L CB -0.176 41.894 42.059 0.018 0.000 0.896 59 L HN 0.434 nan 8.230 nan 0.000 0.441 60 E N -0.789 119.428 120.200 0.028 0.000 2.051 60 E HA -0.112 4.240 4.350 0.003 0.000 0.189 60 E C 2.111 178.723 176.600 0.020 0.000 0.979 60 E CA 1.378 57.797 56.400 0.031 0.000 0.803 60 E CB -0.209 29.501 29.700 0.017 0.000 0.761 60 E HN 0.370 nan 8.360 nan 0.000 0.451 61 T N 0.174 114.728 114.554 -0.000 0.000 2.668 61 T HA -0.325 4.027 4.350 0.003 0.000 0.265 61 T C 2.155 176.856 174.700 0.003 0.000 1.041 61 T CA 1.825 63.920 62.100 -0.009 0.000 1.160 61 T CB -0.912 67.939 68.868 -0.029 0.000 0.857 61 T HN 0.505 nan 8.240 nan 0.000 0.455 62 c N 0.456 119.065 118.600 0.016 0.000 2.518 62 c HA 0.620 5.192 4.570 0.003 0.000 0.283 62 c C 1.595 175.721 174.090 0.059 0.000 1.351 62 c CA -0.404 55.946 56.329 0.035 0.000 1.745 62 c CB -1.110 41.427 42.510 0.046 0.000 2.107 62 c HN 0.920 nan 8.230 nan 0.000 0.502 63 G N 0.390 109.238 108.800 0.080 0.000 2.929 63 G HA2 -0.100 3.861 3.960 0.003 0.000 0.335 63 G HA3 -0.100 3.861 3.960 0.003 0.000 0.335 63 G C -0.952 174.035 174.900 0.146 0.000 1.054 63 G CA -0.015 45.137 45.100 0.088 0.000 1.067 63 G HN 0.907 nan 8.290 nan 0.000 0.472 64 Y N 2.543 122.865 120.300 0.037 0.000 2.335 64 Y HA 0.628 5.180 4.550 0.003 0.000 0.338 64 Y C 0.316 176.267 175.900 0.085 0.000 0.977 64 Y CA -1.025 57.114 58.100 0.066 0.000 1.114 64 Y CB 1.670 40.157 38.460 0.047 0.000 1.182 64 Y HN 0.402 nan 8.280 nan 0.000 0.463 65 Q N 6.039 125.591 119.800 -0.413 0.000 2.681 65 Q HA 0.203 4.544 4.340 0.003 0.000 0.222 65 Q C -0.585 175.216 176.000 -0.332 0.000 1.258 65 Q CA -0.299 55.344 55.803 -0.267 0.000 1.014 65 Q CB 0.533 29.152 28.738 -0.198 0.000 1.384 65 Q HN 0.621 nan 8.270 nan 0.000 0.570 66 V N 3.654 123.540 119.914 -0.047 0.000 2.568 66 V HA -0.178 3.944 4.120 0.003 0.000 0.270 66 V C 1.893 178.043 176.094 0.093 0.000 0.963 66 V CA 0.791 63.210 62.300 0.198 0.000 1.161 66 V CB -0.400 31.584 31.823 0.269 0.000 0.969 66 V HN 0.615 nan 8.190 nan 0.000 0.464 67 R N 3.802 124.364 120.500 0.105 0.000 2.081 67 R HA -0.076 4.266 4.340 0.003 0.000 0.235 67 R C 1.730 178.074 176.300 0.073 0.000 1.131 67 R CA 1.714 57.842 56.100 0.047 0.000 0.960 67 R CB 0.171 30.496 30.300 0.042 0.000 0.856 67 R HN 0.691 nan 8.270 nan 0.000 0.436 68 K N -2.481 117.991 120.400 0.120 0.000 2.633 68 K HA 0.063 4.385 4.320 0.003 0.000 0.166 68 K C -0.353 176.303 176.600 0.093 0.000 1.858 68 K CA -0.118 56.219 56.287 0.084 0.000 1.287 68 K CB 0.771 33.308 32.500 0.061 0.000 1.944 68 K HN -0.013 nan 8.250 nan 0.000 0.583 69 Q N 2.248 122.126 119.800 0.131 0.000 3.150 69 Q HA 0.066 4.408 4.340 0.003 0.000 0.297 69 Q C 0.651 176.721 176.000 0.116 0.000 1.382 69 Q CA 0.249 56.119 55.803 0.112 0.000 1.059 69 Q CB 1.400 30.209 28.738 0.118 0.000 1.559 69 Q HN 0.182 nan 8.270 nan 0.000 0.548 70 Q N 1.478 121.337 119.800 0.099 0.000 2.096 70 Q HA -0.188 4.154 4.340 0.003 0.000 0.208 70 Q C 1.152 177.190 176.000 0.063 0.000 0.993 70 Q CA 2.638 58.495 55.803 0.090 0.000 0.862 70 Q CB -0.132 28.646 28.738 0.067 0.000 0.915 70 Q HN 0.519 nan 8.270 nan 0.000 0.416 71 T N 0.435 115.020 114.554 0.050 0.000 2.502 71 T HA -0.195 4.157 4.350 0.003 0.000 0.258 71 T C 1.712 176.430 174.700 0.029 0.000 1.146 71 T CA 1.734 63.855 62.100 0.035 0.000 1.208 71 T CB -0.397 68.491 68.868 0.033 0.000 0.864 71 T HN 0.375 nan 8.240 nan 0.000 0.402 72 R N 1.207 121.730 120.500 0.038 0.000 2.185 72 R HA -0.071 4.271 4.340 0.003 0.000 0.247 72 R C 2.665 178.964 176.300 -0.000 0.000 1.159 72 R CA 1.163 57.280 56.100 0.029 0.000 0.988 72 R CB -0.562 29.767 30.300 0.049 0.000 0.871 72 R HN 0.423 nan 8.270 nan 0.000 0.458 73 A N 0.890 123.718 122.820 0.014 0.000 2.067 73 A HA -0.163 4.158 4.320 0.003 0.000 0.219 73 A C 2.209 179.693 177.584 -0.166 0.000 1.158 73 A CA 1.691 53.684 52.037 -0.074 0.000 0.661 73 A CB -0.385 18.669 19.000 0.089 0.000 0.801 73 A HN 0.446 nan 8.150 nan 0.000 0.452 74 S N 0.421 116.075 115.700 -0.077 0.000 2.406 74 S HA -0.066 4.406 4.470 0.003 0.000 0.228 74 S C 1.215 175.763 174.600 -0.088 0.000 1.020 74 S CA 0.319 58.473 58.200 -0.077 0.000 0.965 74 S CB -0.353 62.829 63.200 -0.030 0.000 0.798 74 S HN 0.739 nan 8.310 nan 0.000 0.488 75 R N 0.290 120.749 120.500 -0.067 0.000 2.532 75 R HA 0.553 4.895 4.340 0.003 0.000 0.272 75 R C -0.697 175.549 176.300 -0.089 0.000 1.032 75 R CA -0.835 55.234 56.100 -0.052 0.000 1.089 75 R CB 0.342 30.637 30.300 -0.008 0.000 1.098 75 R HN 0.149 nan 8.270 nan 0.000 0.526 76 I N 1.744 122.267 120.570 -0.078 0.000 2.336 76 I HA 0.275 4.447 4.170 0.003 0.000 0.292 76 I C -0.064 175.970 176.117 -0.138 0.000 0.991 76 I CA -0.681 60.533 61.300 -0.143 0.000 1.227 76 I CB 1.453 39.348 38.000 -0.175 0.000 1.366 76 I HN 0.714 nan 8.210 nan 0.000 0.466 77 E N 4.578 124.665 120.200 -0.189 0.000 2.212 77 E HA 0.306 4.658 4.350 0.003 0.000 0.268 77 E C -1.510 174.933 176.600 -0.261 0.000 0.902 77 E CA -0.575 55.749 56.400 -0.126 0.000 0.779 77 E CB 1.691 31.399 29.700 0.013 0.000 1.172 77 E HN 0.336 nan 8.360 nan 0.000 0.409 78 W N 2.350 123.670 121.300 0.033 0.000 2.481 78 W HA 0.189 4.851 4.660 0.003 0.000 0.320 78 W C 0.545 177.104 176.519 0.067 0.000 1.209 78 W CA -0.221 57.127 57.345 0.005 0.000 1.400 78 W CB 0.418 29.845 29.460 -0.056 0.000 1.361 78 W HN 0.414 nan 8.180 nan 0.000 0.456 79 E N 2.435 122.741 120.200 0.176 0.000 2.373 79 E HA 0.526 4.878 4.350 0.003 0.000 0.263 79 E C -0.536 176.188 176.600 0.206 0.000 1.073 79 E CA -0.337 56.173 56.400 0.183 0.000 0.894 79 E CB 1.045 30.821 29.700 0.126 0.000 1.008 79 E HN 0.381 nan 8.360 nan 0.000 0.420 80 A N 4.278 127.232 122.820 0.223 0.000 2.394 80 A HA 0.324 4.645 4.320 0.003 0.000 0.333 80 A C 0.971 178.687 177.584 0.220 0.000 1.397 80 A CA -0.614 51.552 52.037 0.215 0.000 0.884 80 A CB 0.226 19.353 19.000 0.213 0.000 1.147 80 A HN 0.547 nan 8.150 nan 0.000 0.505 81 V N 2.388 122.417 119.914 0.192 0.000 2.226 81 V HA -0.253 3.869 4.120 0.003 0.000 0.254 81 V C 1.347 177.675 176.094 0.390 0.000 1.065 81 V CA 2.278 64.793 62.300 0.359 0.000 1.039 81 V CB -0.635 31.342 31.823 0.256 0.000 0.653 81 V HN 0.575 nan 8.190 nan 0.000 0.450 82 V N 2.368 122.312 119.914 0.050 0.000 2.368 82 V HA 0.252 4.374 4.120 0.003 0.000 0.266 82 V C -2.103 174.039 176.094 0.080 0.000 1.045 82 V CA -1.655 60.541 62.300 -0.172 0.000 0.899 82 V CB 0.646 32.280 31.823 -0.316 0.000 1.006 82 V HN 0.342 nan 8.190 nan 0.000 0.470 83 P HA 0.009 nan 4.420 nan 0.000 0.269 83 P C 0.610 177.609 177.300 -0.503 0.000 1.211 83 P CA 0.276 63.330 63.100 -0.077 0.000 0.781 83 P CB 0.712 32.400 31.700 -0.019 0.000 0.877 84 A N 1.157 123.607 122.820 -0.616 0.000 2.016 84 A HA -0.124 4.198 4.320 0.003 0.000 0.217 84 A C 1.947 178.968 177.584 -0.939 0.000 1.162 84 A CA 0.655 51.839 52.037 -1.421 0.000 0.662 84 A CB -1.610 17.157 19.000 -0.390 0.000 0.812 84 A HN 0.711 nan 8.150 nan 0.000 0.450 85 W N 0.914 121.831 121.300 -0.637 0.000 2.315 85 W HA -0.268 4.392 4.660 0.000 0.000 0.323 85 W C 2.369 178.479 176.519 -0.680 0.000 1.233 85 W CA 2.379 59.263 57.345 -0.768 0.000 1.267 85 W CB -0.328 28.835 29.460 -0.495 0.000 1.160 85 W HN 0.415 nan 8.180 nan 0.000 0.474 86 Q N -0.850 118.848 119.800 -0.171 0.000 2.096 86 Q HA -0.251 4.091 4.340 0.003 0.000 0.208 86 Q C 1.848 177.632 176.000 -0.360 0.000 0.993 86 Q CA 2.271 57.979 55.803 -0.158 0.000 0.862 86 Q CB -0.914 27.864 28.738 0.067 0.000 0.915 86 Q HN 0.582 nan 8.270 nan 0.000 0.416 87 F N -2.601 117.071 119.950 -0.462 0.000 2.645 87 F HA 0.514 5.043 4.527 0.004 0.000 0.300 87 F C 1.070 176.604 175.800 -0.444 0.000 1.115 87 F CA 0.163 57.704 58.000 -0.766 0.000 1.355 87 F CB -0.085 38.300 39.000 -1.024 0.000 1.026 87 F HN -0.098 nan 8.300 nan 0.000 0.536 88 G N 0.295 108.855 108.800 -0.399 0.000 2.571 88 G HA2 -0.058 3.904 3.960 0.003 0.000 0.204 88 G HA3 -0.058 3.904 3.960 0.003 0.000 0.204 88 G C 1.378 175.846 174.900 -0.720 0.000 1.315 88 G CA 0.397 45.364 45.100 -0.222 0.000 0.593 88 G HN 0.510 nan 8.290 nan 0.000 1.002 89 H N 0.609 118.635 119.070 -1.740 0.000 2.520 89 H HA -0.101 4.457 4.556 0.002 0.000 0.295 89 H C 1.522 176.269 175.328 -0.968 0.000 1.096 89 H CA 1.559 56.365 56.048 -2.070 0.000 1.249 89 H CB -0.412 27.752 29.762 -2.664 0.000 1.365 89 H HN 0.367 nan 8.280 nan 0.000 0.556 90 H N 0.914 119.217 119.070 -1.278 0.000 2.431 90 H HA 0.215 4.772 4.556 0.002 0.000 0.295 90 H C 0.982 176.082 175.328 -0.379 0.000 1.038 90 H CA 0.096 55.645 56.048 -0.830 0.000 1.360 90 H CB 0.299 29.667 29.762 -0.656 0.000 1.433 90 H HN 0.268 nan 8.280 nan 0.000 0.536 91 R N 1.237 121.656 120.500 -0.136 0.000 2.817 91 R HA -0.087 4.254 4.340 0.003 0.000 0.264 91 R C 1.633 177.929 176.300 -0.008 0.000 1.009 91 R CA 0.033 56.115 56.100 -0.031 0.000 1.133 91 R CB 0.683 31.003 30.300 0.033 0.000 1.013 91 R HN 0.293 nan 8.270 nan 0.000 0.453 92 Q N 1.238 121.038 119.800 -0.001 0.000 2.079 92 Q HA -0.155 4.187 4.340 0.003 0.000 0.200 92 Q C 2.238 178.240 176.000 0.003 0.000 0.974 92 Q CA 2.194 57.997 55.803 -0.000 0.000 0.840 92 Q CB -0.249 28.486 28.738 -0.005 0.000 0.898 92 Q HN 0.904 nan 8.270 nan 0.000 0.430 93 c N -0.872 117.723 118.600 -0.008 0.000 2.403 93 c HA -0.106 4.465 4.570 0.003 0.000 0.277 93 c C 2.374 176.429 174.090 -0.059 0.000 1.248 93 c CA 0.476 56.773 56.329 -0.054 0.000 1.762 93 c CB -1.890 40.563 42.510 -0.094 0.000 2.014 93 c HN 0.651 nan 8.230 nan 0.000 0.486 94 W N 1.627 122.804 121.300 -0.204 0.000 2.443 94 W HA 0.041 4.702 4.660 0.001 0.000 0.296 94 W C 2.493 178.928 176.519 -0.141 0.000 1.202 94 W CA 1.547 58.767 57.345 -0.209 0.000 1.312 94 W CB -0.753 28.557 29.460 -0.250 0.000 1.120 94 W HN 0.465 nan 8.180 nan 0.000 0.536 95 Q N 0.174 120.100 119.800 0.210 0.000 2.181 95 Q HA -0.199 4.143 4.340 0.003 0.000 0.205 95 Q C 2.184 178.221 176.000 0.062 0.000 0.980 95 Q CA 1.483 57.368 55.803 0.137 0.000 0.862 95 Q CB -0.044 28.727 28.738 0.054 0.000 0.905 95 Q HN -0.034 nan 8.270 nan 0.000 0.429 96 K N -1.349 119.058 120.400 0.011 0.000 2.128 96 K HA 0.056 4.378 4.320 0.003 0.000 0.202 96 K C 1.398 177.954 176.600 -0.073 0.000 1.050 96 K CA 1.277 57.547 56.287 -0.027 0.000 0.966 96 K CB 0.428 32.907 32.500 -0.033 0.000 0.759 96 K HN 0.211 nan 8.250 nan 0.000 0.454 97 G N 0.042 108.759 108.800 -0.140 0.000 4.299 97 G HA2 0.379 4.341 3.960 0.003 0.000 0.290 97 G HA3 0.379 4.341 3.960 0.003 0.000 0.290 97 G C 0.366 175.039 174.900 -0.377 0.000 1.019 97 G CA 0.215 45.191 45.100 -0.207 0.000 0.790 97 G HN 0.415 nan 8.290 nan 0.000 0.452 98 G N 0.535 108.995 108.800 -0.566 0.000 2.749 98 G HA2 -0.321 3.641 3.960 0.003 0.000 0.242 98 G HA3 -0.321 3.641 3.960 0.003 0.000 0.242 98 G C 0.883 174.914 174.900 -1.450 0.000 1.364 98 G CA 0.341 44.736 45.100 -1.175 0.000 0.888 98 G HN 0.521 nan 8.290 nan 0.000 0.566 99 R N 0.569 119.996 120.500 -1.789 0.000 2.105 99 R HA -0.148 4.194 4.340 0.003 0.000 0.239 99 R C 2.846 178.735 176.300 -0.685 0.000 1.135 99 R CA 2.108 57.434 56.100 -1.290 0.000 0.967 99 R CB -0.296 29.506 30.300 -0.831 0.000 0.861 99 R HN 0.607 nan 8.270 nan 0.000 0.442 100 K N 0.818 120.923 120.400 -0.493 0.000 2.063 100 K HA -0.229 4.093 4.320 0.003 0.000 0.208 100 K C 1.507 177.937 176.600 -0.283 0.000 1.048 100 K CA 1.895 58.004 56.287 -0.297 0.000 0.928 100 K CB -0.738 31.633 32.500 -0.215 0.000 0.713 100 K HN 0.205 nan 8.250 nan 0.000 0.442 101 N N 1.183 119.680 118.700 -0.339 0.000 2.028 101 N HA -0.136 4.605 4.740 0.003 0.000 0.194 101 N C 1.934 177.270 175.510 -0.291 0.000 1.050 101 N CA 1.982 54.872 53.050 -0.266 0.000 0.848 101 N CB -0.698 37.631 38.487 -0.263 0.000 1.038 101 N HN 0.322 nan 8.380 nan 0.000 0.423 102 c N 0.525 118.850 118.600 -0.459 0.000 2.398 102 c HA -0.066 4.506 4.570 0.003 0.000 0.279 102 c C 2.984 176.835 174.090 -0.399 0.000 1.250 102 c CA 0.943 56.929 56.329 -0.572 0.000 1.786 102 c CB -1.322 40.455 42.510 -1.222 0.000 2.018 102 c HN 0.477 nan 8.230 nan 0.000 0.494 103 S N 0.202 115.719 115.700 -0.304 0.000 2.428 103 S HA -0.137 4.335 4.470 0.003 0.000 0.230 103 S C 1.831 176.440 174.600 0.015 0.000 1.014 103 S CA 1.465 59.675 58.200 0.016 0.000 0.957 103 S CB -0.162 63.053 63.200 0.026 0.000 0.784 103 S HN 0.731 nan 8.310 nan 0.000 0.499 104 K N 1.398 121.765 120.400 -0.054 0.000 2.323 104 K HA 0.183 4.505 4.320 0.003 0.000 0.197 104 K C 0.335 176.920 176.600 -0.025 0.000 1.043 104 K CA 0.897 57.163 56.287 -0.034 0.000 0.997 104 K CB 0.139 32.605 32.500 -0.057 0.000 0.807 104 K HN 0.142 nan 8.250 nan 0.000 0.497 105 N N 0.220 118.897 118.700 -0.039 0.000 2.240 105 N HA 0.082 4.823 4.740 0.003 0.000 0.240 105 N C -1.624 173.887 175.510 0.002 0.000 1.277 105 N CA -0.241 52.796 53.050 -0.021 0.000 0.873 105 N CB 1.187 39.651 38.487 -0.038 0.000 1.222 105 N HN 0.078 nan 8.380 nan 0.000 0.507 106 D N 0.170 120.589 120.400 0.032 0.000 2.323 106 D HA 0.084 4.726 4.640 0.003 0.000 0.242 106 D C 0.739 177.117 176.300 0.129 0.000 1.347 106 D CA -0.305 53.740 54.000 0.075 0.000 0.988 106 D CB 1.208 42.056 40.800 0.081 0.000 1.314 106 D HN -0.143 nan 8.370 nan 0.000 0.564 107 Q N 1.991 121.847 119.800 0.093 0.000 2.112 107 Q HA -0.210 4.132 4.340 0.003 0.000 0.206 107 Q C 1.481 177.540 176.000 0.099 0.000 0.987 107 Q CA 1.865 57.721 55.803 0.089 0.000 0.858 107 Q CB 0.123 28.899 28.738 0.063 0.000 0.905 107 Q HN 0.478 nan 8.270 nan 0.000 0.420 108 Q N -0.976 118.886 119.800 0.103 0.000 2.152 108 Q HA -0.179 4.163 4.340 0.003 0.000 0.206 108 Q C 1.869 177.903 176.000 0.056 0.000 0.985 108 Q CA 1.571 57.430 55.803 0.093 0.000 0.863 108 Q CB -0.325 28.476 28.738 0.104 0.000 0.904 108 Q HN 0.493 nan 8.270 nan 0.000 0.422 109 F N 0.639 120.583 119.950 -0.011 0.000 2.074 109 F HA -0.071 4.457 4.527 0.003 0.000 0.290 109 F C 2.594 178.390 175.800 -0.007 0.000 1.118 109 F CA 1.177 59.179 58.000 0.004 0.000 1.199 109 F CB -0.215 38.828 39.000 0.073 0.000 1.012 109 F HN -0.107 nan 8.300 nan 0.000 0.472 110 R N 0.380 121.064 120.500 0.307 0.000 2.204 110 R HA -0.225 4.117 4.340 0.003 0.000 0.253 110 R C 2.089 178.401 176.300 0.019 0.000 1.172 110 R CA 1.833 58.044 56.100 0.184 0.000 0.994 110 R CB -0.491 29.907 30.300 0.163 0.000 0.874 110 R HN 0.459 nan 8.270 nan 0.000 0.462 111 L N -0.838 120.364 121.223 -0.037 0.000 2.084 111 L HA -0.104 4.237 4.340 0.003 0.000 0.202 111 L C 2.435 179.176 176.870 -0.214 0.000 1.074 111 L CA 1.002 55.809 54.840 -0.056 0.000 0.757 111 L CB -0.271 41.805 42.059 0.029 0.000 0.918 111 L HN 0.280 nan 8.230 nan 0.000 0.444 112 M N 0.145 119.418 119.600 -0.544 0.000 2.115 112 M HA -0.288 4.194 4.480 0.003 0.000 0.258 112 M C 2.091 178.002 176.300 -0.647 0.000 1.071 112 M CA 2.413 57.075 55.300 -1.064 0.000 1.100 112 M CB -0.775 30.745 32.600 -1.801 0.000 1.292 112 M HN 0.292 nan 8.290 nan 0.000 0.415 113 E N 0.435 120.331 120.200 -0.505 0.000 2.396 113 E HA -0.143 4.209 4.350 0.003 0.000 0.200 113 E C 1.400 178.035 176.600 0.057 0.000 1.023 113 E CA 1.244 57.584 56.400 -0.100 0.000 0.857 113 E CB -0.251 29.321 29.700 -0.214 0.000 0.775 113 E HN 0.532 nan 8.360 nan 0.000 0.525 114 A N 1.172 123.979 122.820 -0.022 0.000 2.252 114 A HA -0.001 4.321 4.320 0.003 0.000 0.213 114 A C 0.826 178.410 177.584 0.001 0.000 1.188 114 A CA -0.002 52.056 52.037 0.035 0.000 0.863 114 A CB 0.156 19.171 19.000 0.026 0.000 0.893 114 A HN 0.201 nan 8.150 nan 0.000 0.495 115 D N 1.103 121.498 120.400 -0.007 0.000 2.383 115 D HA 0.049 4.691 4.640 0.003 0.000 0.275 115 D C 1.069 177.400 176.300 0.053 0.000 1.344 115 D CA 0.153 54.195 54.000 0.070 0.000 0.984 115 D CB 0.179 41.085 40.800 0.177 0.000 1.104 115 D HN 0.344 nan 8.370 nan 0.000 0.524 116 L N 4.157 125.349 121.223 -0.051 0.000 2.089 116 L HA -0.276 4.065 4.340 0.003 0.000 0.213 116 L C 2.284 179.143 176.870 -0.017 0.000 1.079 116 L CA 0.970 55.754 54.840 -0.094 0.000 0.758 116 L CB -0.487 41.453 42.059 -0.198 0.000 0.891 116 L HN 0.577 nan 8.230 nan 0.000 0.433 117 H N -0.434 118.682 119.070 0.077 0.000 2.255 117 H HA -0.268 4.290 4.556 0.003 0.000 0.290 117 H C 2.067 177.457 175.328 0.104 0.000 1.087 117 H CA 2.164 58.261 56.048 0.083 0.000 1.213 117 H CB -0.802 29.049 29.762 0.149 0.000 1.349 117 H HN 0.350 nan 8.280 nan 0.000 0.487 118 N N 0.869 119.738 118.700 0.281 0.000 2.405 118 N HA -0.126 4.616 4.740 0.003 0.000 0.189 118 N C -0.260 175.329 175.510 0.132 0.000 1.021 118 N CA 0.300 53.460 53.050 0.184 0.000 0.891 118 N CB -0.175 38.414 38.487 0.169 0.000 0.955 118 N HN 0.008 nan 8.380 nan 0.000 0.443 119 L N -0.028 121.280 121.223 0.143 0.000 2.357 119 L HA 0.439 4.781 4.340 0.003 0.000 0.273 119 L C 0.382 177.371 176.870 0.198 0.000 1.080 119 L CA -0.110 54.842 54.840 0.187 0.000 0.803 119 L CB 1.588 43.745 42.059 0.162 0.000 1.174 119 L HN 0.205 nan 8.230 nan 0.000 0.443 120 T N -0.222 114.450 114.554 0.196 0.000 2.885 120 T HA 0.565 4.917 4.350 0.003 0.000 0.322 120 T C -3.104 171.453 174.700 -0.239 0.000 1.387 120 T CA -1.595 60.480 62.100 -0.042 0.000 1.041 120 T CB 2.217 70.772 68.868 -0.521 0.000 1.287 120 T HN 0.328 nan 8.240 nan 0.000 0.491 121 P HA 0.611 nan 4.420 nan 0.000 0.279 121 P C -0.877 176.164 177.300 -0.432 0.000 1.239 121 P CA -0.204 62.325 63.100 -0.952 0.000 0.789 121 P CB 1.231 32.362 31.700 -0.949 0.000 0.933 122 A N 3.372 125.975 122.820 -0.362 0.000 2.564 122 A HA 0.548 4.870 4.320 0.003 0.000 0.291 122 A C -0.481 177.023 177.584 -0.134 0.000 1.102 122 A CA -0.838 51.117 52.037 -0.137 0.000 0.660 122 A CB 0.714 19.726 19.000 0.020 0.000 1.283 122 A HN 0.411 nan 8.150 nan 0.000 0.430 123 I N 1.445 121.969 120.570 -0.076 0.000 2.618 123 I HA 0.192 4.364 4.170 0.003 0.000 0.284 123 I C 1.603 177.666 176.117 -0.090 0.000 1.146 123 I CA 0.747 61.951 61.300 -0.160 0.000 1.425 123 I CB 0.151 38.003 38.000 -0.248 0.000 1.383 123 I HN 0.892 nan 8.210 nan 0.000 0.562 124 G N 4.479 113.217 108.800 -0.103 0.000 2.485 124 G HA2 -0.270 3.692 3.960 0.003 0.000 0.221 124 G HA3 -0.270 3.692 3.960 0.003 0.000 0.221 124 G C 1.339 176.252 174.900 0.022 0.000 1.115 124 G CA 0.768 45.851 45.100 -0.029 0.000 0.751 124 G HN 0.842 nan 8.290 nan 0.000 0.567 125 E N -0.521 119.699 120.200 0.032 0.000 2.190 125 E HA 0.040 4.391 4.350 0.003 0.000 0.191 125 E C 2.406 179.077 176.600 0.119 0.000 0.978 125 E CA 0.202 56.685 56.400 0.138 0.000 0.839 125 E CB 0.096 29.970 29.700 0.290 0.000 0.787 125 E HN 0.207 nan 8.360 nan 0.000 0.473 126 V N 1.525 121.454 119.914 0.025 0.000 2.548 126 V HA -0.171 3.951 4.120 0.003 0.000 0.249 126 V C 2.108 178.246 176.094 0.072 0.000 1.055 126 V CA 1.694 63.955 62.300 -0.066 0.000 1.065 126 V CB -0.622 31.148 31.823 -0.089 0.000 0.681 126 V HN 0.346 nan 8.190 nan 0.000 0.462 127 N N 1.619 120.380 118.700 0.102 0.000 2.047 127 N HA -0.098 4.644 4.740 0.003 0.000 0.193 127 N C 1.815 177.383 175.510 0.097 0.000 1.055 127 N CA 1.824 54.950 53.050 0.127 0.000 0.847 127 N CB -0.774 37.776 38.487 0.106 0.000 1.038 127 N HN 0.318 nan 8.380 nan 0.000 0.427 128 G N -1.367 107.486 108.800 0.087 0.000 2.687 128 G HA2 -0.138 3.824 3.960 0.003 0.000 0.209 128 G HA3 -0.138 3.824 3.960 0.003 0.000 0.209 128 G C 0.372 175.335 174.900 0.106 0.000 1.146 128 G CA 0.638 45.781 45.100 0.072 0.000 0.787 128 G HN 0.381 nan 8.290 nan 0.000 0.532 129 D N -1.528 118.967 120.400 0.159 0.000 2.479 129 D HA 0.081 4.723 4.640 0.003 0.000 0.216 129 D C 2.285 178.744 176.300 0.265 0.000 1.110 129 D CA -0.253 53.940 54.000 0.321 0.000 0.841 129 D CB 0.213 41.274 40.800 0.434 0.000 1.040 129 D HN 0.111 nan 8.370 nan 0.000 0.505 130 R N 1.265 121.820 120.500 0.092 0.000 2.112 130 R HA -0.045 4.297 4.340 0.003 0.000 0.216 130 R C 1.229 177.321 176.300 -0.346 0.000 1.080 130 R CA 1.711 57.813 56.100 0.003 0.000 0.996 130 R CB -0.004 30.340 30.300 0.074 0.000 0.902 130 R HN 0.142 nan 8.270 nan 0.000 0.449 131 S N 0.567 116.106 115.700 -0.268 0.000 4.158 131 S HA -0.343 4.128 4.470 0.003 0.000 0.535 131 S C 0.522 174.861 174.600 -0.435 0.000 1.843 131 S CA 1.869 59.825 58.200 -0.406 0.000 4.225 131 S CB -1.725 61.063 63.200 -0.686 0.000 0.460 131 S HN 0.651 nan 8.310 nan 0.000 0.454 132 N N 0.624 118.896 118.700 -0.714 0.000 2.002 132 N HA 0.298 5.040 4.740 0.003 0.000 0.222 132 N C -0.481 174.806 175.510 -0.373 0.000 1.396 132 N CA -0.140 52.625 53.050 -0.475 0.000 0.725 132 N CB -0.815 37.332 38.487 -0.565 0.000 1.183 132 N HN 0.519 nan 8.380 nan 0.000 0.540 133 F N 2.023 121.850 119.950 -0.205 0.000 2.480 133 F HA 0.333 4.861 4.527 0.002 0.000 0.319 133 F C 1.340 176.990 175.800 -0.249 0.000 1.230 133 F CA -0.538 57.338 58.000 -0.207 0.000 1.285 133 F CB 0.043 38.937 39.000 -0.177 0.000 1.208 133 F HN -0.104 nan 8.300 nan 0.000 0.579 134 N N -0.671 118.036 118.700 0.012 0.000 2.413 134 N HA 0.419 5.161 4.740 0.003 0.000 0.266 134 N C -1.408 173.971 175.510 -0.218 0.000 1.238 134 N CA -0.682 52.303 53.050 -0.109 0.000 0.972 134 N CB 0.560 39.043 38.487 -0.007 0.000 1.210 134 N HN 0.258 nan 8.380 nan 0.000 0.547 135 F N 0.199 120.127 119.950 -0.036 0.000 2.410 135 F HA 0.360 4.889 4.527 0.004 0.000 0.349 135 F C 0.827 176.576 175.800 -0.085 0.000 1.117 135 F CA -0.336 57.650 58.000 -0.024 0.000 1.104 135 F CB 1.423 40.372 39.000 -0.086 0.000 1.122 135 F HN 0.240 nan 8.300 nan 0.000 0.483 136 S N 1.816 117.695 115.700 0.298 0.000 2.648 136 S HA 0.477 4.949 4.470 0.003 0.000 0.305 136 S C -1.106 173.691 174.600 0.329 0.000 1.094 136 S CA -0.646 57.741 58.200 0.311 0.000 0.983 136 S CB 1.459 64.949 63.200 0.484 0.000 1.101 136 S HN 0.550 nan 8.310 nan 0.000 0.514 137 Q N 1.877 121.881 119.800 0.340 0.000 2.325 137 Q HA 0.497 4.838 4.340 0.003 0.000 0.270 137 Q C -1.562 174.650 176.000 0.353 0.000 1.020 137 Q CA -0.325 55.637 55.803 0.265 0.000 0.785 137 Q CB 1.622 30.542 28.738 0.303 0.000 1.259 137 Q HN 0.759 nan 8.270 nan 0.000 0.452 138 W N 3.001 124.361 121.300 0.100 0.000 2.982 138 W HA 0.514 5.178 4.660 0.006 0.000 0.344 138 W C -1.811 174.739 176.519 0.051 0.000 1.215 138 W CA -0.803 56.576 57.345 0.057 0.000 1.182 138 W CB 0.322 29.800 29.460 0.029 0.000 1.437 138 W HN 0.472 nan 8.180 nan 0.000 0.570 139 N N 1.731 120.523 118.700 0.154 0.000 2.229 139 N HA 0.715 5.457 4.740 0.003 0.000 0.298 139 N C -0.163 175.458 175.510 0.185 0.000 1.114 139 N CA 0.032 53.092 53.050 0.017 0.000 0.776 139 N CB 1.791 40.282 38.487 0.007 0.000 1.501 139 N HN 1.875 nan 8.380 nan 0.000 0.474 140 G N -0.677 108.190 108.800 0.112 0.000 2.384 140 G HA2 -0.050 3.912 3.960 0.003 0.000 0.668 140 G HA3 -0.050 3.912 3.960 0.003 0.000 0.668 140 G C -1.660 173.354 174.900 0.190 0.000 1.280 140 G CA -0.497 44.686 45.100 0.138 0.000 0.992 140 G HN 0.619 nan 8.290 nan 0.000 0.512 141 V N 1.284 121.281 119.914 0.138 0.000 2.356 141 V HA 0.498 4.620 4.120 0.003 0.000 0.258 141 V C 0.072 176.250 176.094 0.140 0.000 1.065 141 V CA 0.942 63.318 62.300 0.128 0.000 0.935 141 V CB 1.099 32.956 31.823 0.056 0.000 1.061 141 V HN 0.752 nan 8.190 nan 0.000 0.484 142 D N 3.883 124.432 120.400 0.247 0.000 2.772 142 D HA 0.541 5.182 4.640 0.003 0.000 0.326 142 D C -0.007 176.298 176.300 0.007 0.000 1.207 142 D CA 0.459 54.486 54.000 0.046 0.000 0.777 142 D CB 0.483 41.169 40.800 -0.190 0.000 1.169 142 D HN 0.792 nan 8.370 nan 0.000 0.506 143 G N -0.058 108.753 108.800 0.017 0.000 2.306 143 G HA2 0.162 4.124 3.960 0.003 0.000 0.340 143 G HA3 0.162 4.124 3.960 0.003 0.000 0.340 143 G C -1.062 173.823 174.900 -0.025 0.000 1.630 143 G CA -0.604 44.478 45.100 -0.031 0.000 0.937 143 G HN 0.269 nan 8.290 nan 0.000 0.693 144 V N 0.975 120.837 119.914 -0.087 0.000 2.788 144 V HA 0.528 4.650 4.120 0.003 0.000 0.307 144 V C 0.947 176.927 176.094 -0.189 0.000 1.069 144 V CA 1.493 63.718 62.300 -0.125 0.000 1.173 144 V CB 1.323 33.094 31.823 -0.087 0.000 0.925 144 V HN 1.553 nan 8.190 nan 0.000 0.492 145 S N 4.365 119.898 115.700 -0.279 0.000 2.811 145 S HA 0.783 5.254 4.470 0.003 0.000 0.311 145 S C -1.738 172.525 174.600 -0.562 0.000 1.152 145 S CA -0.536 57.507 58.200 -0.262 0.000 0.864 145 S CB 1.543 64.703 63.200 -0.066 0.000 1.226 145 S HN 0.578 nan 8.310 nan 0.000 0.541 146 Y N 1.077 121.317 120.300 -0.101 0.000 2.322 146 Y HA 0.564 5.116 4.550 0.003 0.000 0.324 146 Y C 0.987 176.785 175.900 -0.170 0.000 1.027 146 Y CA -0.146 57.825 58.100 -0.214 0.000 1.179 146 Y CB 1.162 39.435 38.460 -0.312 0.000 1.136 146 Y HN 1.105 nan 8.280 nan 0.000 0.449 147 G N 2.621 111.390 108.800 -0.053 0.000 2.602 147 G HA2 -0.390 3.572 3.960 0.003 0.000 0.306 147 G HA3 -0.390 3.572 3.960 0.003 0.000 0.306 147 G C 1.344 176.250 174.900 0.010 0.000 1.301 147 G CA 0.852 45.942 45.100 -0.016 0.000 0.974 147 G HN 0.752 nan 8.290 nan 0.000 0.547 148 R N -0.001 120.515 120.500 0.026 0.000 2.057 148 R HA -0.016 4.326 4.340 0.003 0.000 0.229 148 R C 2.082 178.397 176.300 0.025 0.000 1.136 148 R CA 1.245 57.356 56.100 0.019 0.000 0.952 148 R CB -0.997 29.315 30.300 0.020 0.000 0.848 148 R HN 0.990 nan 8.270 nan 0.000 0.430 149 c N 4.018 122.647 118.600 0.048 0.000 2.292 149 c HA -0.033 4.539 4.570 0.003 0.000 0.414 149 c C 0.310 174.427 174.090 0.044 0.000 1.467 149 c CA 0.049 56.409 56.329 0.051 0.000 1.409 149 c CB -1.684 40.882 42.510 0.094 0.000 2.539 149 c HN 0.458 nan 8.230 nan 0.000 0.626 150 E N 4.126 124.329 120.200 0.006 0.000 2.975 150 E HA -0.035 4.317 4.350 0.003 0.000 0.301 150 E C 0.347 176.934 176.600 -0.021 0.000 1.554 150 E CA -0.031 56.362 56.400 -0.011 0.000 1.716 150 E CB -0.041 29.635 29.700 -0.040 0.000 1.365 150 E HN 0.814 nan 8.360 nan 0.000 0.469 151 M N 1.280 120.897 119.600 0.028 0.000 2.216 151 M HA 0.095 4.577 4.480 0.003 0.000 0.356 151 M C -0.682 175.679 176.300 0.101 0.000 1.205 151 M CA 0.250 55.563 55.300 0.021 0.000 1.122 151 M CB 0.869 33.468 32.600 -0.001 0.000 1.571 151 M HN -0.092 nan 8.290 nan 0.000 0.464 152 Q N 3.878 123.725 119.800 0.079 0.000 2.340 152 Q HA 0.679 5.021 4.340 0.003 0.000 0.268 152 Q C -1.625 174.486 176.000 0.186 0.000 1.031 152 Q CA -0.989 54.903 55.803 0.147 0.000 0.804 152 Q CB 2.375 31.233 28.738 0.200 0.000 1.286 152 Q HN 0.724 nan 8.270 nan 0.000 0.448 153 V N 0.505 120.463 119.914 0.073 0.000 2.409 153 V HA 0.511 4.633 4.120 0.003 0.000 0.290 153 V C -0.657 175.169 176.094 -0.446 0.000 1.017 153 V CA -0.949 61.273 62.300 -0.131 0.000 0.841 153 V CB 1.513 33.246 31.823 -0.149 0.000 1.003 153 V HN 0.664 nan 8.190 nan 0.000 0.426 154 N N 3.224 121.647 118.700 -0.462 0.000 2.476 154 N HA 0.483 5.225 4.740 0.003 0.000 0.257 154 N C 0.231 175.338 175.510 -0.672 0.000 0.970 154 N CA -0.525 52.212 53.050 -0.520 0.000 0.938 154 N CB 1.401 39.637 38.487 -0.418 0.000 1.144 154 N HN 0.593 nan 8.380 nan 0.000 0.500 155 F N 2.546 122.343 119.950 -0.256 0.000 2.098 155 F HA 0.017 4.545 4.527 0.002 0.000 0.294 155 F C 2.162 177.770 175.800 -0.321 0.000 1.107 155 F CA 0.856 58.670 58.000 -0.311 0.000 1.234 155 F CB 0.082 39.043 39.000 -0.065 0.000 1.002 155 F HN 0.356 nan 8.300 nan 0.000 0.472 156 K N -0.167 120.216 120.400 -0.029 0.000 2.074 156 K HA -0.251 4.071 4.320 0.003 0.000 0.209 156 K C 1.726 178.223 176.600 -0.171 0.000 1.048 156 K CA 1.640 57.878 56.287 -0.081 0.000 0.926 156 K CB -0.257 32.204 32.500 -0.064 0.000 0.713 156 K HN 0.084 nan 8.250 nan 0.000 0.444 157 Q N 0.837 120.481 119.800 -0.261 0.000 2.222 157 Q HA 0.096 4.438 4.340 0.003 0.000 0.206 157 Q C -1.045 174.723 176.000 -0.386 0.000 0.877 157 Q CA 0.042 55.675 55.803 -0.283 0.000 0.958 157 Q CB 0.024 28.584 28.738 -0.295 0.000 1.075 157 Q HN 0.059 nan 8.270 nan 0.000 0.483 158 R N 1.267 121.415 120.500 -0.587 0.000 2.800 158 R HA -0.243 4.098 4.340 0.003 0.000 0.246 158 R C -0.986 174.861 176.300 -0.755 0.000 0.855 158 R CA 1.310 56.760 56.100 -1.084 0.000 0.631 158 R CB -1.932 28.073 30.300 -0.492 0.000 1.386 158 R HN 0.331 nan 8.270 nan 0.000 0.519 159 K N -1.810 118.164 120.400 -0.710 0.000 2.570 159 K HA 0.546 4.868 4.320 0.003 0.000 0.256 159 K C -1.365 175.200 176.600 -0.058 0.000 0.939 159 K CA -1.119 55.027 56.287 -0.235 0.000 0.833 159 K CB 2.096 34.494 32.500 -0.170 0.000 1.318 159 K HN 0.004 nan 8.250 nan 0.000 0.433 160 V N 4.125 124.119 119.914 0.133 0.000 2.487 160 V HA 0.568 4.690 4.120 0.003 0.000 0.298 160 V C -1.099 175.212 176.094 0.362 0.000 1.028 160 V CA -0.821 61.621 62.300 0.237 0.000 0.860 160 V CB 1.620 33.533 31.823 0.150 0.000 0.991 160 V HN 0.972 nan 8.190 nan 0.000 0.427 161 M N 11.079 130.855 119.600 0.292 0.000 2.080 161 M HA 0.624 5.106 4.480 0.003 0.000 0.350 161 M C -2.653 173.668 176.300 0.035 0.000 1.173 161 M CA -1.657 53.655 55.300 0.021 0.000 1.052 161 M CB 1.855 33.995 32.600 -0.767 0.000 1.577 161 M HN 0.542 nan 8.290 nan 0.000 0.455 162 P HA 0.515 nan 4.420 nan 0.000 0.282 162 P C -2.914 174.281 177.300 -0.174 0.000 1.259 162 P CA -1.588 61.475 63.100 -0.062 0.000 0.826 162 P CB 0.249 31.911 31.700 -0.062 0.000 1.064 163 P HA 0.066 nan 4.420 nan 0.000 0.271 163 P C 0.199 177.326 177.300 -0.287 0.000 1.233 163 P CA 0.348 63.341 63.100 -0.178 0.000 0.789 163 P CB 0.006 31.643 31.700 -0.105 0.000 0.951 164 D N -0.170 120.067 120.400 -0.271 0.000 2.269 164 D HA -0.132 4.510 4.640 0.003 0.000 0.208 164 D C 1.922 178.029 176.300 -0.323 0.000 0.963 164 D CA 0.760 54.544 54.000 -0.360 0.000 0.864 164 D CB -0.163 40.551 40.800 -0.144 0.000 0.936 164 D HN 0.416 nan 8.370 nan 0.000 0.505 165 R N 0.793 121.168 120.500 -0.208 0.000 2.115 165 R HA 0.023 4.365 4.340 0.003 0.000 0.230 165 R C 1.905 178.047 176.300 -0.264 0.000 1.111 165 R CA 1.364 57.370 56.100 -0.157 0.000 0.976 165 R CB -0.336 29.908 30.300 -0.095 0.000 0.870 165 R HN 0.148 nan 8.270 nan 0.000 0.445 166 A N 2.062 124.645 122.820 -0.395 0.000 1.855 166 A HA -0.019 4.303 4.320 0.003 0.000 0.213 166 A C 2.185 179.533 177.584 -0.394 0.000 1.195 166 A CA 0.810 52.487 52.037 -0.600 0.000 0.610 166 A CB -0.392 18.280 19.000 -0.545 0.000 0.837 166 A HN 0.325 nan 8.150 nan 0.000 0.444 167 R N -0.503 119.670 120.500 -0.544 0.000 2.257 167 R HA -0.241 4.100 4.340 0.003 0.000 0.265 167 R C 2.019 178.092 176.300 -0.379 0.000 1.191 167 R CA 1.382 57.034 56.100 -0.747 0.000 1.010 167 R CB -0.699 28.437 30.300 -1.940 0.000 0.883 167 R HN 0.570 nan 8.270 nan 0.000 0.473 168 G N -0.561 108.055 108.800 -0.306 0.000 2.439 168 G HA2 -0.229 3.732 3.960 0.003 0.000 0.212 168 G HA3 -0.229 3.732 3.960 0.003 0.000 0.212 168 G C 1.271 176.246 174.900 0.124 0.000 1.199 168 G CA 0.517 45.609 45.100 -0.014 0.000 0.807 168 G HN 0.333 nan 8.290 nan 0.000 0.537 169 S N 0.024 115.817 115.700 0.155 0.000 2.400 169 S HA -0.065 4.406 4.470 0.003 0.000 0.232 169 S C 2.288 177.121 174.600 0.388 0.000 1.025 169 S CA 0.941 59.326 58.200 0.307 0.000 0.993 169 S CB -0.304 63.211 63.200 0.525 0.000 0.808 169 S HN 0.330 nan 8.310 nan 0.000 0.478 170 I N 1.405 122.207 120.570 0.386 0.000 2.087 170 I HA -0.124 4.048 4.170 0.003 0.000 0.231 170 I C 2.878 179.202 176.117 0.346 0.000 1.058 170 I CA 1.162 62.699 61.300 0.395 0.000 1.328 170 I CB -1.114 36.992 38.000 0.176 0.000 1.079 170 I HN 0.392 nan 8.210 nan 0.000 0.397 171 A N 0.632 123.620 122.820 0.279 0.000 2.104 171 A HA -0.260 4.062 4.320 0.003 0.000 0.223 171 A C 2.321 179.993 177.584 0.147 0.000 1.164 171 A CA 1.781 53.932 52.037 0.190 0.000 0.659 171 A CB -0.763 18.378 19.000 0.234 0.000 0.808 171 A HN 0.420 nan 8.150 nan 0.000 0.465 172 R N -1.531 119.078 120.500 0.181 0.000 2.073 172 R HA -0.050 4.292 4.340 0.003 0.000 0.229 172 R C 2.286 178.668 176.300 0.138 0.000 1.120 172 R CA 1.686 57.865 56.100 0.132 0.000 0.967 172 R CB -0.558 29.844 30.300 0.171 0.000 0.862 172 R HN 0.544 nan 8.270 nan 0.000 0.436 173 T N 0.173 114.863 114.554 0.227 0.000 2.701 173 T HA -0.142 4.210 4.350 0.003 0.000 0.263 173 T C 1.511 176.352 174.700 0.235 0.000 1.040 173 T CA 1.259 63.509 62.100 0.250 0.000 1.147 173 T CB -0.391 68.626 68.868 0.248 0.000 0.865 173 T HN 0.207 nan 8.240 nan 0.000 0.426 174 Y N 0.671 121.049 120.300 0.131 0.000 2.256 174 Y HA -0.025 4.527 4.550 0.002 0.000 0.288 174 Y C 2.049 177.900 175.900 -0.081 0.000 1.155 174 Y CA 0.616 58.768 58.100 0.088 0.000 1.203 174 Y CB -0.324 38.205 38.460 0.116 0.000 0.980 174 Y HN 0.095 nan 8.280 nan 0.000 0.530 175 L N -1.623 119.546 121.223 -0.090 0.000 2.376 175 L HA -0.177 4.164 4.340 0.003 0.000 0.219 175 L C 1.927 178.455 176.870 -0.570 0.000 1.133 175 L CA 1.291 55.807 54.840 -0.539 0.000 0.816 175 L CB -0.719 40.663 42.059 -1.129 0.000 0.933 175 L HN 0.321 nan 8.230 nan 0.000 0.449 176 Y N -1.682 118.428 120.300 -0.317 0.000 2.266 176 Y HA -0.084 4.468 4.550 0.003 0.000 0.294 176 Y C 2.333 178.215 175.900 -0.030 0.000 1.127 176 Y CA 1.127 59.213 58.100 -0.024 0.000 1.140 176 Y CB -0.128 38.366 38.460 0.056 0.000 1.071 176 Y HN -0.018 nan 8.280 nan 0.000 0.525 177 M N 0.076 119.527 119.600 -0.249 0.000 2.144 177 M HA -0.216 4.266 4.480 0.003 0.000 0.260 177 M C 2.505 178.587 176.300 -0.363 0.000 1.067 177 M CA 1.904 57.061 55.300 -0.237 0.000 1.095 177 M CB -1.491 31.112 32.600 0.004 0.000 1.365 177 M HN 0.456 nan 8.290 nan 0.000 0.406 178 S N -0.276 115.136 115.700 -0.481 0.000 2.383 178 S HA -0.157 4.315 4.470 0.003 0.000 0.227 178 S C 1.881 176.129 174.600 -0.587 0.000 1.026 178 S CA 1.397 59.088 58.200 -0.848 0.000 0.981 178 S CB -0.078 62.875 63.200 -0.412 0.000 0.818 178 S HN 0.589 nan 8.310 nan 0.000 0.472 179 Q N 0.578 120.196 119.800 -0.302 0.000 2.123 179 Q HA -0.048 4.294 4.340 0.003 0.000 0.196 179 Q C 1.990 177.866 176.000 -0.207 0.000 0.958 179 Q CA 1.789 57.505 55.803 -0.146 0.000 0.841 179 Q CB -0.552 28.246 28.738 0.099 0.000 0.915 179 Q HN 0.548 nan 8.270 nan 0.000 0.455 180 E N 0.141 120.120 120.200 -0.369 0.000 2.110 180 E HA -0.161 4.191 4.350 0.003 0.000 0.193 180 E C 0.679 176.849 176.600 -0.717 0.000 0.988 180 E CA 1.435 57.480 56.400 -0.591 0.000 0.804 180 E CB -0.333 28.732 29.700 -1.058 0.000 0.745 180 E HN 0.563 nan 8.360 nan 0.000 0.458 181 Y N -0.848 119.341 120.300 -0.185 0.000 2.507 181 Y HA 0.370 4.922 4.550 0.003 0.000 0.254 181 Y C 1.027 176.961 175.900 0.057 0.000 1.171 181 Y CA -0.077 58.012 58.100 -0.020 0.000 1.238 181 Y CB 0.766 39.285 38.460 0.099 0.000 1.148 181 Y HN 0.101 nan 8.280 nan 0.000 0.525 182 G N 2.044 110.824 108.800 -0.033 0.000 2.334 182 G HA2 -0.299 3.663 3.960 0.003 0.000 0.279 182 G HA3 -0.299 3.663 3.960 0.003 0.000 0.279 182 G C -0.524 174.432 174.900 0.092 0.000 0.918 182 G CA 0.542 45.625 45.100 -0.028 0.000 1.314 182 G HN 0.456 nan 8.290 nan 0.000 0.463 183 F N -1.693 118.289 119.950 0.053 0.000 2.569 183 F HA 0.717 5.246 4.527 0.003 0.000 0.312 183 F C 0.089 175.929 175.800 0.067 0.000 1.109 183 F CA -1.989 56.047 58.000 0.060 0.000 0.919 183 F CB 1.039 40.088 39.000 0.083 0.000 1.211 183 F HN 0.299 nan 8.300 nan 0.000 0.446 184 Q N 2.540 122.485 119.800 0.242 0.000 2.379 184 Q HA 0.261 4.602 4.340 0.003 0.000 0.320 184 Q C -1.072 175.066 176.000 0.230 0.000 1.153 184 Q CA 0.571 56.476 55.803 0.170 0.000 0.993 184 Q CB 0.613 29.434 28.738 0.139 0.000 1.265 184 Q HN 0.761 nan 8.270 nan 0.000 0.423 185 L N 0.754 122.065 121.223 0.147 0.000 2.445 185 L HA 0.302 4.644 4.340 0.003 0.000 0.262 185 L C -0.207 176.731 176.870 0.113 0.000 0.974 185 L CA -0.801 54.137 54.840 0.163 0.000 0.822 185 L CB 2.308 44.443 42.059 0.127 0.000 1.339 185 L HN 0.796 nan 8.230 nan 0.000 0.409 186 S N 1.515 117.284 115.700 0.115 0.000 2.573 186 S HA 0.105 4.576 4.470 0.003 0.000 0.277 186 S C 0.881 175.511 174.600 0.049 0.000 1.346 186 S CA -0.219 58.029 58.200 0.079 0.000 1.034 186 S CB 0.974 64.218 63.200 0.073 0.000 0.879 186 S HN 0.705 nan 8.310 nan 0.000 0.528 187 K N 1.317 121.741 120.400 0.039 0.000 2.009 187 K HA -0.173 4.148 4.320 0.003 0.000 0.210 187 K C 2.535 179.144 176.600 0.015 0.000 1.049 187 K CA 1.867 58.170 56.287 0.027 0.000 0.929 187 K CB -0.327 32.189 32.500 0.026 0.000 0.714 187 K HN 0.756 nan 8.250 nan 0.000 0.440 188 Q N 1.052 120.858 119.800 0.011 0.000 2.079 188 Q HA -0.223 4.119 4.340 0.003 0.000 0.200 188 Q C 2.150 178.127 176.000 -0.039 0.000 0.974 188 Q CA 1.351 57.151 55.803 -0.006 0.000 0.840 188 Q CB -0.512 28.226 28.738 -0.001 0.000 0.898 188 Q HN 0.254 nan 8.270 nan 0.000 0.430 189 Q N 1.754 121.535 119.800 -0.031 0.000 2.077 189 Q HA -0.222 4.119 4.340 0.003 0.000 0.206 189 Q C 2.181 178.128 176.000 -0.088 0.000 0.989 189 Q CA 2.693 58.455 55.803 -0.067 0.000 0.853 189 Q CB -0.226 28.516 28.738 0.007 0.000 0.907 189 Q HN 0.711 nan 8.270 nan 0.000 0.418 190 Q N -1.261 118.521 119.800 -0.029 0.000 2.083 190 Q HA -0.167 4.175 4.340 0.003 0.000 0.198 190 Q C 2.062 178.043 176.000 -0.032 0.000 0.969 190 Q CA 1.089 56.877 55.803 -0.025 0.000 0.838 190 Q CB -0.465 28.276 28.738 0.005 0.000 0.900 190 Q HN 0.301 nan 8.270 nan 0.000 0.436 191 Q N 0.953 120.741 119.800 -0.021 0.000 2.096 191 Q HA -0.150 4.191 4.340 0.003 0.000 0.204 191 Q C 2.142 178.125 176.000 -0.028 0.000 0.982 191 Q CA 1.349 57.149 55.803 -0.005 0.000 0.850 191 Q CB -0.201 28.541 28.738 0.006 0.000 0.901 191 Q HN 0.478 nan 8.270 nan 0.000 0.422 192 L N -0.044 121.114 121.223 -0.108 0.000 2.017 192 L HA -0.202 4.140 4.340 0.003 0.000 0.208 192 L C 2.386 179.047 176.870 -0.348 0.000 1.073 192 L CA 1.275 55.966 54.840 -0.249 0.000 0.745 192 L CB -0.250 41.564 42.059 -0.409 0.000 0.894 192 L HN 0.203 nan 8.230 nan 0.000 0.432 193 M N -1.247 118.178 119.600 -0.291 0.000 2.132 193 M HA -0.175 4.306 4.480 0.003 0.000 0.263 193 M C 2.257 178.580 176.300 0.037 0.000 1.065 193 M CA 1.402 56.606 55.300 -0.160 0.000 1.122 193 M CB -1.226 31.295 32.600 -0.131 0.000 1.365 193 M HN 0.351 nan 8.290 nan 0.000 0.411 194 Q N 0.009 119.826 119.800 0.027 0.000 2.062 194 Q HA -0.171 4.171 4.340 0.003 0.000 0.209 194 Q C 2.192 178.283 176.000 0.152 0.000 0.996 194 Q CA 2.240 58.092 55.803 0.082 0.000 0.859 194 Q CB -0.536 28.241 28.738 0.067 0.000 0.920 194 Q HN 0.583 nan 8.270 nan 0.000 0.415 195 A N -0.043 122.883 122.820 0.177 0.000 1.873 195 A HA -0.171 4.151 4.320 0.003 0.000 0.215 195 A C 1.639 179.470 177.584 0.412 0.000 1.186 195 A CA 1.157 53.346 52.037 0.254 0.000 0.616 195 A CB -1.117 18.039 19.000 0.260 0.000 0.823 195 A HN 0.437 nan 8.150 nan 0.000 0.442 196 W N 0.553 121.944 121.300 0.152 0.000 2.389 196 W HA -0.152 4.510 4.660 0.004 0.000 0.267 196 W C 1.996 178.654 176.519 0.231 0.000 1.219 196 W CA 1.254 58.726 57.345 0.211 0.000 1.189 196 W CB -0.695 28.767 29.460 0.003 0.000 1.129 196 W HN 0.574 nan 8.180 nan 0.000 0.581 197 N N -0.064 118.853 118.700 0.363 0.000 2.278 197 N HA -0.086 4.656 4.740 0.003 0.000 0.181 197 N C 1.682 177.323 175.510 0.220 0.000 1.023 197 N CA 1.603 54.811 53.050 0.263 0.000 0.862 197 N CB -0.287 38.331 38.487 0.219 0.000 1.003 197 N HN 0.056 nan 8.380 nan 0.000 0.431 198 K N 0.103 120.616 120.400 0.189 0.000 1.964 198 K HA 0.053 4.375 4.320 0.003 0.000 0.218 198 K C 1.463 178.104 176.600 0.069 0.000 1.043 198 K CA 1.704 58.061 56.287 0.117 0.000 0.966 198 K CB -0.487 32.071 32.500 0.097 0.000 0.739 198 K HN 0.023 nan 8.250 nan 0.000 0.443 199 S N -0.324 115.396 115.700 0.032 0.000 2.547 199 S HA -0.143 4.328 4.470 0.003 0.000 0.255 199 S C -0.544 173.752 174.600 -0.508 0.000 0.977 199 S CA 0.936 59.013 58.200 -0.205 0.000 0.960 199 S CB -0.449 62.617 63.200 -0.224 0.000 0.746 199 S HN 0.349 nan 8.310 nan 0.000 0.532 200 Y N 0.368 120.666 120.300 -0.003 0.000 2.489 200 Y HA 0.283 4.835 4.550 0.003 0.000 0.339 200 Y C -2.569 173.342 175.900 0.018 0.000 1.135 200 Y CA -2.391 55.694 58.100 -0.026 0.000 1.321 200 Y CB 0.924 39.336 38.460 -0.080 0.000 1.098 200 Y HN 0.004 nan 8.280 nan 0.000 0.590 201 P HA 0.079 nan 4.420 nan 0.000 0.271 201 P C 0.275 177.638 177.300 0.104 0.000 1.244 201 P CA -0.087 63.070 63.100 0.095 0.000 0.793 201 P CB 1.394 33.124 31.700 0.050 0.000 0.984 202 V N -1.492 118.475 119.914 0.088 0.000 3.178 202 V HA 0.125 4.247 4.120 0.003 0.000 0.306 202 V C 0.366 176.510 176.094 0.083 0.000 1.107 202 V CA 0.224 62.574 62.300 0.084 0.000 1.195 202 V CB -0.704 31.155 31.823 0.061 0.000 0.993 202 V HN 0.766 nan 8.190 nan 0.000 0.493 203 D N 0.813 121.270 120.400 0.096 0.000 2.723 203 D HA 0.483 5.124 4.640 0.003 0.000 0.247 203 D C 0.722 177.097 176.300 0.124 0.000 1.134 203 D CA -0.109 53.957 54.000 0.111 0.000 1.099 203 D CB 0.592 41.474 40.800 0.138 0.000 1.287 203 D HN 0.482 nan 8.370 nan 0.000 0.634 204 E N -0.048 120.250 120.200 0.162 0.000 1.998 204 E HA -0.140 4.211 4.350 0.003 0.000 0.196 204 E C 1.861 178.623 176.600 0.269 0.000 1.003 204 E CA 1.035 57.549 56.400 0.191 0.000 0.829 204 E CB -1.209 28.610 29.700 0.199 0.000 0.777 204 E HN 0.647 nan 8.360 nan 0.000 0.460 205 W N 1.934 123.308 121.300 0.124 0.000 2.374 205 W HA -0.177 4.485 4.660 0.003 0.000 0.288 205 W C 1.649 178.188 176.519 0.033 0.000 1.218 205 W CA 1.617 59.020 57.345 0.097 0.000 1.245 205 W CB 0.067 29.620 29.460 0.154 0.000 1.126 205 W HN 0.215 nan 8.180 nan 0.000 0.545 206 E N -0.085 120.138 120.200 0.038 0.000 2.049 206 E HA -0.280 4.072 4.350 0.003 0.000 0.198 206 E C 2.187 178.693 176.600 -0.158 0.000 1.007 206 E CA 2.401 58.734 56.400 -0.112 0.000 0.809 206 E CB -0.453 29.272 29.700 0.040 0.000 0.749 206 E HN 0.197 nan 8.360 nan 0.000 0.450 207 c N -0.136 118.433 118.600 -0.052 0.000 2.450 207 c HA -0.032 4.540 4.570 0.003 0.000 0.279 207 c C 2.567 176.614 174.090 -0.071 0.000 1.335 207 c CA 0.949 57.252 56.329 -0.043 0.000 1.749 207 c CB -0.731 41.782 42.510 0.004 0.000 1.963 207 c HN 0.477 nan 8.230 nan 0.000 0.501 208 T N -0.299 114.211 114.554 -0.074 0.000 3.088 208 T HA -0.050 4.301 4.350 0.003 0.000 0.259 208 T C 1.873 176.390 174.700 -0.304 0.000 1.122 208 T CA 0.531 62.600 62.100 -0.052 0.000 1.095 208 T CB -0.122 68.844 68.868 0.163 0.000 0.930 208 T HN 0.588 nan 8.240 nan 0.000 0.508 209 R N 0.950 121.007 120.500 -0.739 0.000 2.206 209 R HA 0.028 4.370 4.340 0.003 0.000 0.198 209 R C 1.743 177.730 176.300 -0.523 0.000 0.986 209 R CA 0.467 55.873 56.100 -1.156 0.000 1.029 209 R CB -0.026 28.987 30.300 -2.146 0.000 0.966 209 R HN 0.084 nan 8.270 nan 0.000 0.487 210 D N 0.814 121.026 120.400 -0.313 0.000 2.309 210 D HA -0.146 4.496 4.640 0.003 0.000 0.212 210 D C 0.412 176.646 176.300 -0.110 0.000 0.968 210 D CA 1.258 55.199 54.000 -0.098 0.000 0.882 210 D CB 0.151 40.947 40.800 -0.006 0.000 0.918 210 D HN 0.266 nan 8.370 nan 0.000 0.503 211 D N -1.333 118.992 120.400 -0.124 0.000 2.463 211 D HA 0.131 4.773 4.640 0.003 0.000 0.237 211 D C 1.161 177.372 176.300 -0.149 0.000 1.013 211 D CA 0.074 54.003 54.000 -0.119 0.000 0.910 211 D CB 0.060 40.890 40.800 0.050 0.000 1.080 211 D HN 0.056 nan 8.370 nan 0.000 0.498 212 R N 0.531 120.945 120.500 -0.144 0.000 2.526 212 R HA 0.078 4.419 4.340 0.003 0.000 0.223 212 R C 0.410 176.617 176.300 -0.155 0.000 1.250 212 R CA 0.261 56.296 56.100 -0.108 0.000 1.227 212 R CB 0.349 30.620 30.300 -0.048 0.000 1.109 212 R HN 0.187 nan 8.270 nan 0.000 0.499 213 I N -1.684 118.759 120.570 -0.211 0.000 4.420 213 I HA 0.109 4.281 4.170 0.003 0.000 0.292 213 I C 1.610 177.557 176.117 -0.284 0.000 1.153 213 I CA 0.543 61.686 61.300 -0.262 0.000 1.315 213 I CB -0.723 37.070 38.000 -0.345 0.000 1.616 213 I HN 0.002 nan 8.210 nan 0.000 0.450 214 A N 1.171 123.774 122.820 -0.361 0.000 2.093 214 A HA -0.240 4.082 4.320 0.003 0.000 0.222 214 A C 1.840 179.263 177.584 -0.268 0.000 1.162 214 A CA 2.214 53.957 52.037 -0.491 0.000 0.655 214 A CB -0.578 17.686 19.000 -1.227 0.000 0.805 214 A HN 0.533 nan 8.150 nan 0.000 0.461 215 K N -1.075 119.215 120.400 -0.184 0.000 2.358 215 K HA 0.382 4.704 4.320 0.003 0.000 0.200 215 K C 0.916 177.460 176.600 -0.094 0.000 1.030 215 K CA 0.032 56.256 56.287 -0.105 0.000 1.097 215 K CB 0.567 33.026 32.500 -0.068 0.000 0.862 215 K HN 0.450 nan 8.250 nan 0.000 0.534 216 I N -0.266 120.231 120.570 -0.122 0.000 3.939 216 I HA 0.037 4.209 4.170 0.003 0.000 0.313 216 I C 1.843 177.894 176.117 -0.110 0.000 1.274 216 I CA 0.778 62.013 61.300 -0.109 0.000 1.301 216 I CB 0.349 38.274 38.000 -0.125 0.000 1.105 216 I HN 0.181 nan 8.210 nan 0.000 0.427 217 Q N 0.728 120.449 119.800 -0.131 0.000 2.431 217 Q HA 0.206 4.548 4.340 0.003 0.000 0.244 217 Q C 1.432 177.392 176.000 -0.066 0.000 0.880 217 Q CA 1.168 56.907 55.803 -0.107 0.000 0.954 217 Q CB 1.088 29.730 28.738 -0.161 0.000 1.105 217 Q HN 0.416 nan 8.270 nan 0.000 0.558 218 G N 1.011 109.764 108.800 -0.079 0.000 2.278 218 G HA2 -0.205 3.756 3.960 0.003 0.000 0.210 218 G HA3 -0.205 3.756 3.960 0.003 0.000 0.210 218 G C -0.308 174.578 174.900 -0.022 0.000 1.000 218 G CA 0.054 45.129 45.100 -0.042 0.000 0.635 218 G HN 0.499 nan 8.290 nan 0.000 0.495 219 N N 0.057 118.746 118.700 -0.019 0.000 2.284 219 N HA 0.574 5.316 4.740 0.003 0.000 0.289 219 N C -0.942 174.583 175.510 0.026 0.000 1.179 219 N CA -0.564 52.508 53.050 0.036 0.000 0.774 219 N CB 1.193 39.730 38.487 0.084 0.000 1.548 219 N HN 0.225 nan 8.380 nan 0.000 0.473 220 H N -0.202 118.860 119.070 -0.013 0.000 2.500 220 H HA 0.319 4.877 4.556 0.003 0.000 0.351 220 H C -0.244 174.886 175.328 -0.331 0.000 1.281 220 H CA -0.348 55.648 56.048 -0.087 0.000 1.368 220 H CB 0.853 30.552 29.762 -0.105 0.000 1.616 220 H HN 0.684 nan 8.280 nan 0.000 0.591 221 N N 1.414 119.875 118.700 -0.398 0.000 2.462 221 N HA 0.104 4.845 4.740 0.003 0.000 0.242 221 N C -2.001 173.351 175.510 -0.264 0.000 1.010 221 N CA -1.743 50.895 53.050 -0.686 0.000 0.939 221 N CB 0.984 38.947 38.487 -0.873 0.000 1.127 221 N HN 0.289 nan 8.380 nan 0.000 0.509 222 P HA -0.217 nan 4.420 nan 0.000 0.219 222 P C 0.141 177.250 177.300 -0.319 0.000 1.161 222 P CA 1.549 64.468 63.100 -0.303 0.000 0.909 222 P CB 0.027 31.445 31.700 -0.469 0.000 0.793 223 F N -2.269 117.642 119.950 -0.066 0.000 2.802 223 F HA 0.030 4.559 4.527 0.004 0.000 0.302 223 F C 1.282 177.057 175.800 -0.042 0.000 1.211 223 F CA 0.469 58.454 58.000 -0.024 0.000 1.431 223 F CB -0.628 38.389 39.000 0.029 0.000 1.114 223 F HN -0.203 nan 8.300 nan 0.000 0.567 224 V N -1.223 118.705 119.914 0.023 0.000 3.329 224 V HA 0.103 4.225 4.120 0.003 0.000 0.317 224 V C 0.832 176.895 176.094 -0.051 0.000 1.495 224 V CA 0.094 62.385 62.300 -0.014 0.000 1.105 224 V CB 0.587 32.367 31.823 -0.072 0.000 0.985 224 V HN 0.342 nan 8.190 nan 0.000 0.475 225 Q N -0.477 119.272 119.800 -0.086 0.000 2.589 225 Q HA 0.151 4.493 4.340 0.003 0.000 0.216 225 Q C 1.523 177.453 176.000 -0.118 0.000 0.774 225 Q CA 0.005 55.733 55.803 -0.127 0.000 0.909 225 Q CB 0.429 29.055 28.738 -0.187 0.000 1.283 225 Q HN 0.503 nan 8.270 nan 0.000 0.597 226 Q N -0.027 119.691 119.800 -0.135 0.000 2.591 226 Q HA -0.046 4.296 4.340 0.003 0.000 0.219 226 Q C 1.032 176.991 176.000 -0.070 0.000 0.981 226 Q CA 0.916 56.647 55.803 -0.120 0.000 0.945 226 Q CB 0.225 28.863 28.738 -0.167 0.000 0.985 226 Q HN 0.140 nan 8.270 nan 0.000 0.542 227 S N -1.592 114.080 115.700 -0.047 0.000 2.575 227 S HA 0.014 4.486 4.470 0.003 0.000 0.230 227 S C 1.179 175.772 174.600 -0.012 0.000 1.062 227 S CA -0.296 57.898 58.200 -0.010 0.000 0.913 227 S CB 0.398 63.614 63.200 0.026 0.000 0.837 227 S HN 0.483 nan 8.310 nan 0.000 0.487 228 c N 2.775 121.358 118.600 -0.028 0.000 2.524 228 c HA 0.681 5.252 4.570 0.003 0.000 0.301 228 c C 0.900 174.968 174.090 -0.036 0.000 1.296 228 c CA 0.366 56.681 56.329 -0.025 0.000 1.683 228 c CB -1.692 40.800 42.510 -0.030 0.000 1.764 228 c HN 0.779 nan 8.230 nan 0.000 0.597 229 Q N 0.000 119.775 119.800 -0.041 0.000 2.315 229 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 229 Q CA 0.000 nan 55.803 nan 0.000 1.022 229 Q CB 0.000 nan 28.738 nan 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481