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 1bra_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKGScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP DVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.124 176.117 0.012 0.000 1.063 16 I CA 0.000 61.304 61.300 0.007 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 17 V N 3.743 123.679 119.914 0.038 0.000 2.465 17 V HA 0.662 4.782 4.120 -0.000 0.000 0.279 17 V C 1.311 177.424 176.094 0.033 0.000 1.045 17 V CA 0.436 62.757 62.300 0.035 0.000 0.938 17 V CB 1.160 33.011 31.823 0.046 0.000 0.986 17 V HN 1.146 nan 8.190 nan 0.000 0.467 18 G N 3.294 112.106 108.800 0.020 0.000 2.198 18 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.260 18 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.260 18 G C 0.495 175.414 174.900 0.033 0.000 1.025 18 G CA 0.317 45.425 45.100 0.013 0.000 0.769 18 G HN 1.325 nan 8.290 nan 0.000 0.507 19 G N -0.751 108.065 108.800 0.026 0.000 2.641 19 G HA2 0.851 4.811 3.960 -0.000 0.000 0.239 19 G HA3 0.851 4.811 3.960 -0.000 0.000 0.239 19 G C -0.282 174.671 174.900 0.088 0.000 1.402 19 G CA -0.411 44.701 45.100 0.021 0.000 1.046 19 G HN 1.247 nan 8.290 nan 0.000 0.565 20 Y N -3.231 117.062 120.300 -0.012 0.000 2.609 20 Y HA 0.673 5.223 4.550 -0.000 0.000 0.342 20 Y C -0.137 175.753 175.900 -0.018 0.000 1.058 20 Y CA -1.392 56.702 58.100 -0.011 0.000 1.055 20 Y CB 0.620 39.077 38.460 -0.006 0.000 1.292 20 Y HN 0.384 nan 8.280 nan 0.000 0.476 21 T N 2.701 117.309 114.554 0.090 0.000 2.784 21 T HA 0.177 4.527 4.350 -0.000 0.000 0.291 21 T C -0.053 174.702 174.700 0.091 0.000 0.942 21 T CA -0.262 61.860 62.100 0.037 0.000 1.161 21 T CB -0.769 68.160 68.868 0.101 0.000 0.885 21 T HN 0.757 nan 8.240 nan 0.000 0.534 22 c N 4.424 123.012 118.600 -0.020 0.000 2.703 22 c HA 0.102 4.672 4.570 -0.000 0.000 0.411 22 c C 1.176 175.339 174.090 0.122 0.000 1.290 22 c CA -0.981 55.372 56.329 0.040 0.000 2.054 22 c CB -0.337 42.140 42.510 -0.055 0.000 2.732 22 c HN 0.641 nan 8.230 nan 0.000 0.650 23 Q N 1.467 121.303 119.800 0.061 0.000 2.364 23 Q HA 0.096 4.436 4.340 -0.000 0.000 0.267 23 Q C 0.279 176.175 176.000 -0.174 0.000 0.999 23 Q CA 0.369 56.151 55.803 -0.035 0.000 0.886 23 Q CB 0.302 29.031 28.738 -0.015 0.000 1.243 23 Q HN 0.785 nan 8.270 nan 0.000 0.415 24 E N 3.025 122.988 120.200 -0.396 0.000 2.558 24 E HA -0.172 4.178 4.350 -0.000 0.000 0.255 24 E C -0.221 176.236 176.600 -0.238 0.000 0.968 24 E CA 0.170 56.192 56.400 -0.630 0.000 0.939 24 E CB 0.140 29.508 29.700 -0.554 0.000 0.921 24 E HN 0.482 nan 8.360 nan 0.000 0.477 25 N N 2.365 120.994 118.700 -0.119 0.000 2.714 25 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 25 N C 0.509 175.984 175.510 -0.058 0.000 1.117 25 N CA 1.187 54.213 53.050 -0.040 0.000 0.719 25 N CB -1.721 36.755 38.487 -0.020 0.000 1.081 25 N HN 0.539 nan 8.380 nan 0.000 0.557 26 S N -1.809 113.849 115.700 -0.070 0.000 2.558 26 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 26 S C 0.716 175.261 174.600 -0.092 0.000 0.975 26 S CA 0.236 58.404 58.200 -0.054 0.000 0.912 26 S CB 0.601 63.786 63.200 -0.026 0.000 0.776 26 S HN 0.093 nan 8.310 nan 0.000 0.526 27 V N 3.333 123.131 119.914 -0.193 0.000 2.320 27 V HA 0.350 4.470 4.120 -0.000 0.000 0.257 27 V C -1.862 173.897 176.094 -0.559 0.000 0.996 27 V CA -1.420 60.595 62.300 -0.475 0.000 0.928 27 V CB 1.042 32.596 31.823 -0.447 0.000 1.169 27 V HN 0.212 nan 8.190 nan 0.000 0.475 28 P HA -0.129 nan 4.420 nan 0.000 0.225 28 P C 0.932 178.178 177.300 -0.090 0.000 1.148 28 P CA 1.162 64.174 63.100 -0.148 0.000 0.779 28 P CB 0.031 31.728 31.700 -0.006 0.000 0.780 29 Y N -1.580 118.749 120.300 0.048 0.000 2.457 29 Y HA 0.419 4.968 4.550 -0.000 0.000 0.263 29 Y C 1.087 177.028 175.900 0.069 0.000 1.164 29 Y CA -1.230 56.903 58.100 0.055 0.000 1.274 29 Y CB -1.258 37.226 38.460 0.041 0.000 1.097 29 Y HN -0.154 nan 8.280 nan 0.000 0.523 30 Q N 2.869 122.554 119.800 -0.192 0.000 2.296 30 Q HA 0.426 4.766 4.340 -0.000 0.000 0.262 30 Q C -0.478 175.619 176.000 0.161 0.000 0.981 30 Q CA -0.441 55.347 55.803 -0.025 0.000 0.905 30 Q CB 1.242 29.864 28.738 -0.193 0.000 1.186 30 Q HN 0.358 nan 8.270 nan 0.000 0.399 31 V N 1.007 121.053 119.914 0.220 0.000 2.960 31 V HA 0.856 4.976 4.120 -0.000 0.000 0.315 31 V C -0.792 175.477 176.094 0.293 0.000 1.087 31 V CA -0.620 61.812 62.300 0.220 0.000 0.982 31 V CB 2.079 33.975 31.823 0.121 0.000 1.039 31 V HN 0.752 nan 8.190 nan 0.000 0.437 32 S N 3.167 118.944 115.700 0.129 0.000 2.454 32 S HA 0.685 5.155 4.470 -0.000 0.000 0.306 32 S C -0.687 173.818 174.600 -0.157 0.000 1.100 32 S CA -0.769 57.455 58.200 0.041 0.000 1.087 32 S CB 0.730 63.732 63.200 -0.330 0.000 1.019 32 S HN 0.820 nan 8.310 nan 0.000 0.480 33 L N 4.871 125.875 121.223 -0.364 0.000 2.265 33 L HA 0.472 4.812 4.340 -0.000 0.000 0.288 33 L C 0.381 176.808 176.870 -0.739 0.000 1.058 33 L CA -0.517 53.960 54.840 -0.605 0.000 0.809 33 L CB 0.798 42.361 42.059 -0.827 0.000 1.179 33 L HN 0.740 nan 8.230 nan 0.000 0.429 38 G N 1.058 109.662 108.800 -0.326 0.000 2.213 38 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 38 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 38 G C -0.306 174.592 174.900 -0.003 0.000 0.992 38 G CA 0.656 45.678 45.100 -0.129 0.000 0.632 38 G HN 1.408 nan 8.290 nan 0.000 0.511 39 Y N -2.128 118.174 120.300 0.002 0.000 2.702 39 Y HA 0.695 5.245 4.550 0.000 0.000 0.336 39 Y C -0.367 175.585 175.900 0.088 0.000 1.203 39 Y CA -1.495 56.620 58.100 0.027 0.000 1.072 39 Y CB 0.270 38.753 38.460 0.038 0.000 1.327 39 Y HN 0.319 nan 8.280 nan 0.000 0.456 40 H N 2.641 121.758 119.070 0.078 0.000 2.848 40 H HA 0.173 4.729 4.556 -0.000 0.000 0.317 40 H C -0.619 174.810 175.328 0.169 0.000 1.046 40 H CA 0.765 56.786 56.048 -0.045 0.000 1.470 40 H CB 0.881 30.561 29.762 -0.137 0.000 1.483 40 H HN 0.871 nan 8.280 nan 0.000 0.548 41 F N 2.120 121.688 119.950 -0.636 0.000 2.876 41 F HA 0.394 4.921 4.527 -0.000 0.000 0.344 41 F C -0.469 175.104 175.800 -0.378 0.000 1.029 41 F CA -0.708 57.115 58.000 -0.294 0.000 1.154 41 F CB 0.176 39.133 39.000 -0.071 0.000 1.040 41 F HN 0.328 nan 8.300 nan 0.000 0.576 42 c N 0.512 118.348 118.600 -1.274 0.000 3.311 42 c HA 0.799 5.369 4.570 -0.000 0.000 0.325 42 c C 0.637 174.530 174.090 -0.327 0.000 1.352 42 c CA -0.408 55.560 56.329 -0.601 0.000 1.308 42 c CB 1.210 43.384 42.510 -0.560 0.000 1.619 42 c HN 0.709 nan 8.230 nan 0.000 0.469 43 G N -0.140 108.645 108.800 -0.025 0.000 2.642 43 G HA2 0.841 4.801 3.960 -0.000 0.000 0.291 43 G HA3 0.841 4.801 3.960 -0.000 0.000 0.291 43 G C -0.323 174.592 174.900 0.025 0.000 1.345 43 G CA 0.145 45.321 45.100 0.126 0.000 1.043 43 G HN 1.401 nan 8.290 nan 0.000 0.528 44 G N -1.937 106.917 108.800 0.090 0.000 2.550 44 G HA2 0.523 4.483 3.960 -0.000 0.000 0.293 44 G HA3 0.523 4.483 3.960 -0.000 0.000 0.293 44 G C -1.447 173.536 174.900 0.139 0.000 1.402 44 G CA -0.273 44.875 45.100 0.080 0.000 0.784 44 G HN 0.854 nan 8.290 nan 0.000 0.482 45 S N -0.616 115.172 115.700 0.146 0.000 2.532 45 S HA 0.497 4.967 4.470 -0.000 0.000 0.299 45 S C -0.768 173.935 174.600 0.171 0.000 1.105 45 S CA -0.464 57.855 58.200 0.198 0.000 1.018 45 S CB 1.677 64.969 63.200 0.153 0.000 1.021 45 S HN 0.734 nan 8.310 nan 0.000 0.483 46 L N 5.154 126.498 121.223 0.201 0.000 2.369 46 L HA 0.431 4.771 4.340 -0.000 0.000 0.279 46 L C 0.609 177.565 176.870 0.144 0.000 1.108 46 L CA 0.296 55.237 54.840 0.169 0.000 0.852 46 L CB 0.071 42.227 42.059 0.163 0.000 1.169 46 L HN 0.824 nan 8.230 nan 0.000 0.452 47 I N 1.070 121.721 120.570 0.134 0.000 4.139 47 I HA 0.448 4.618 4.170 -0.000 0.000 0.335 47 I C -0.230 175.941 176.117 0.090 0.000 1.327 47 I CA -0.252 61.101 61.300 0.088 0.000 1.112 47 I CB -0.006 38.030 38.000 0.060 0.000 1.058 47 I HN 0.696 nan 8.210 nan 0.000 0.396 48 N N -0.278 118.505 118.700 0.138 0.000 3.227 48 N HA 0.062 4.802 4.740 -0.000 0.000 0.241 48 N C -0.202 175.397 175.510 0.148 0.000 1.480 48 N CA -0.094 53.037 53.050 0.135 0.000 0.886 48 N CB 0.244 38.809 38.487 0.131 0.000 1.406 48 N HN -0.012 nan 8.380 nan 0.000 0.514 49 D N -1.363 119.109 120.400 0.120 0.000 2.403 49 D HA -0.142 4.498 4.640 -0.000 0.000 0.227 49 D C 0.475 176.822 176.300 0.079 0.000 0.995 49 D CA 1.211 55.264 54.000 0.090 0.000 0.928 49 D CB 0.104 40.942 40.800 0.064 0.000 0.887 49 D HN 0.695 nan 8.370 nan 0.000 0.529 50 Q N -1.789 118.091 119.800 0.132 0.000 2.113 50 Q HA 0.209 4.549 4.340 -0.000 0.000 0.225 50 Q C -1.150 174.740 176.000 -0.183 0.000 0.786 50 Q CA -0.439 55.347 55.803 -0.029 0.000 0.989 50 Q CB 0.727 29.424 28.738 -0.067 0.000 1.174 50 Q HN 0.150 nan 8.270 nan 0.000 0.470 51 W N -0.161 121.145 121.300 0.009 0.000 3.022 51 W HA 0.569 5.229 4.660 -0.000 0.000 0.335 51 W C -1.005 175.526 176.519 0.020 0.000 1.133 51 W CA -0.626 56.722 57.345 0.006 0.000 1.219 51 W CB 1.595 31.049 29.460 -0.010 0.000 1.409 51 W HN -0.324 nan 8.180 nan 0.000 0.507 52 V N 3.473 123.551 119.914 0.273 0.000 2.604 52 V HA 0.568 4.688 4.120 -0.000 0.000 0.305 52 V C -0.837 175.378 176.094 0.201 0.000 1.043 52 V CA -1.167 61.244 62.300 0.184 0.000 0.888 52 V CB 1.739 33.623 31.823 0.101 0.000 0.995 52 V HN 0.328 nan 8.190 nan 0.000 0.429 53 V N 4.041 124.048 119.914 0.156 0.000 2.483 53 V HA 0.851 4.971 4.120 -0.000 0.000 0.295 53 V C -0.018 176.133 176.094 0.095 0.000 1.035 53 V CA 0.491 62.875 62.300 0.140 0.000 0.896 53 V CB 1.900 33.800 31.823 0.128 0.000 0.986 53 V HN 1.047 nan 8.190 nan 0.000 0.447 54 S N 4.428 120.170 115.700 0.069 0.000 2.903 54 S HA 0.897 5.367 4.470 -0.000 0.000 0.314 54 S C -0.547 174.031 174.600 -0.036 0.000 1.177 54 S CA -0.001 58.205 58.200 0.010 0.000 0.859 54 S CB 1.668 64.856 63.200 -0.019 0.000 1.265 54 S HN 1.442 nan 8.310 nan 0.000 0.584 55 A N 0.468 123.216 122.820 -0.120 0.000 2.306 55 A HA 0.771 5.091 4.320 -0.000 0.000 0.314 55 A C 1.047 178.464 177.584 -0.279 0.000 1.164 55 A CA 0.093 52.009 52.037 -0.203 0.000 0.822 55 A CB 0.634 19.422 19.000 -0.353 0.000 1.130 55 A HN 1.315 nan 8.150 nan 0.000 0.496 56 A N 1.035 123.613 122.820 -0.404 0.000 2.019 56 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 56 A C 1.721 178.962 177.584 -0.572 0.000 1.164 56 A CA 1.719 53.373 52.037 -0.638 0.000 0.644 56 A CB -0.956 17.218 19.000 -1.376 0.000 0.805 56 A HN 1.077 nan 8.150 nan 0.000 0.449 57 H N -2.053 116.760 119.070 -0.429 0.000 2.545 57 H HA -0.025 4.531 4.556 0.000 0.000 0.282 57 H C 1.295 176.665 175.328 0.070 0.000 1.020 57 H CA 1.282 57.300 56.048 -0.050 0.000 1.243 57 H CB -0.665 29.191 29.762 0.156 0.000 1.377 57 H HN 0.400 nan 8.280 nan 0.000 0.581 58 c N 1.024 119.498 118.600 -0.210 0.000 2.626 58 c HA 0.085 4.655 4.570 -0.000 0.000 0.266 58 c C 0.856 175.034 174.090 0.146 0.000 1.317 58 c CA -0.719 55.617 56.329 0.012 0.000 1.716 58 c CB -2.238 40.211 42.510 -0.102 0.000 1.819 58 c HN 0.533 nan 8.230 nan 0.000 0.578 59 Y N 3.214 123.504 120.300 -0.017 0.000 2.805 59 Y HA 0.177 4.727 4.550 -0.000 0.000 0.337 59 Y C 0.401 176.306 175.900 0.009 0.000 1.252 59 Y CA 0.999 59.104 58.100 0.009 0.000 1.515 59 Y CB 0.171 38.626 38.460 -0.008 0.000 1.305 59 Y HN 0.284 nan 8.280 nan 0.000 0.600 60 K N 2.775 122.672 120.400 -0.838 0.000 2.546 60 K HA 0.187 4.507 4.320 -0.000 0.000 0.264 60 K C 0.330 176.373 176.600 -0.927 0.000 0.937 60 K CA -0.141 55.750 56.287 -0.660 0.000 0.833 60 K CB 1.970 34.184 32.500 -0.476 0.000 1.378 60 K HN 0.578 nan 8.250 nan 0.000 0.432 61 S N 1.127 116.518 115.700 -0.516 0.000 2.481 61 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 61 S C 0.427 174.900 174.600 -0.212 0.000 0.996 61 S CA 0.400 58.429 58.200 -0.285 0.000 0.942 61 S CB -0.042 63.129 63.200 -0.048 0.000 0.768 61 S HN 0.514 nan 8.310 nan 0.000 0.520 62 R N -0.104 120.263 120.500 -0.222 0.000 2.533 62 R HA 0.723 5.063 4.340 -0.000 0.000 0.288 62 R C -1.553 174.650 176.300 -0.162 0.000 1.039 62 R CA -0.361 55.644 56.100 -0.159 0.000 0.909 62 R CB 1.852 32.080 30.300 -0.121 0.000 1.195 62 R HN 0.240 nan 8.270 nan 0.000 0.438 63 I N 1.614 122.114 120.570 -0.117 0.000 2.656 63 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 63 I C -0.487 175.584 176.117 -0.078 0.000 1.144 63 I CA -0.771 60.491 61.300 -0.064 0.000 1.038 63 I CB 2.543 40.529 38.000 -0.024 0.000 1.244 63 I HN 0.535 nan 8.210 nan 0.000 0.420 67 R N 3.909 124.371 120.500 -0.065 0.000 2.310 67 R HA 0.801 5.141 4.340 -0.000 0.000 0.324 67 R C -1.299 175.063 176.300 0.103 0.000 0.955 67 R CA -0.579 55.539 56.100 0.030 0.000 0.830 67 R CB 1.691 31.865 30.300 -0.210 0.000 1.154 67 R HN 0.510 nan 8.270 nan 0.000 0.458 68 L N 0.306 121.632 121.223 0.172 0.000 2.304 68 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 68 L C 1.301 178.256 176.870 0.142 0.000 1.010 68 L CA -0.211 54.713 54.840 0.139 0.000 0.813 68 L CB 1.503 43.627 42.059 0.107 0.000 1.315 68 L HN 0.821 nan 8.230 nan 0.000 0.445 69 G N -0.374 108.501 108.800 0.125 0.000 2.179 69 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 69 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 69 G C 0.167 175.155 174.900 0.146 0.000 1.010 69 G CA -0.149 45.015 45.100 0.106 0.000 0.736 69 G HN 0.476 nan 8.290 nan 0.000 0.513 70 E N -1.211 119.117 120.200 0.214 0.000 2.313 70 E HA 0.510 4.860 4.350 -0.000 0.000 0.272 70 E C 0.784 177.639 176.600 0.425 0.000 1.038 70 E CA -0.292 56.259 56.400 0.251 0.000 0.863 70 E CB 1.528 31.293 29.700 0.109 0.000 1.060 70 E HN 0.518 nan 8.360 nan 0.000 0.402 71 H N 2.092 121.321 119.070 0.265 0.000 2.258 71 H HA 0.156 4.712 4.556 0.000 0.000 0.185 71 H C -0.098 175.429 175.328 0.333 0.000 0.986 71 H CA 0.177 56.379 56.048 0.256 0.000 1.166 71 H CB 0.348 30.182 29.762 0.121 0.000 1.161 71 H HN 0.457 nan 8.280 nan 0.000 0.420 72 N N 0.695 119.468 118.700 0.122 0.000 2.437 72 N HA 0.103 4.843 4.740 -0.000 0.000 0.243 72 N C 0.335 175.828 175.510 -0.028 0.000 1.041 72 N CA -0.128 52.941 53.050 0.032 0.000 0.940 72 N CB 0.455 38.974 38.487 0.054 0.000 1.133 72 N HN 0.284 nan 8.380 nan 0.000 0.506 73 I N 3.551 124.014 120.570 -0.178 0.000 2.567 73 I HA -0.148 4.022 4.170 -0.000 0.000 0.257 73 I C 1.210 177.217 176.117 -0.182 0.000 1.184 73 I CA 0.906 61.972 61.300 -0.390 0.000 1.451 73 I CB -0.147 37.327 38.000 -0.876 0.000 1.089 73 I HN 0.667 nan 8.210 nan 0.000 0.441 74 N N -0.848 117.798 118.700 -0.090 0.000 2.254 74 N HA 0.148 4.888 4.740 -0.000 0.000 0.190 74 N C -0.267 175.243 175.510 -0.001 0.000 1.107 74 N CA 0.258 53.285 53.050 -0.039 0.000 0.869 74 N CB 1.135 39.607 38.487 -0.025 0.000 0.983 74 N HN 0.060 nan 8.380 nan 0.000 0.487 75 V N 1.776 121.697 119.914 0.012 0.000 2.604 75 V HA 0.356 4.476 4.120 -0.000 0.000 0.305 75 V C 0.087 176.210 176.094 0.049 0.000 1.043 75 V CA -0.806 61.514 62.300 0.033 0.000 0.888 75 V CB 2.796 34.640 31.823 0.036 0.000 0.995 75 V HN -0.007 nan 8.190 nan 0.000 0.429 76 L N 3.988 125.238 121.223 0.044 0.000 2.407 76 L HA 0.304 4.644 4.340 -0.000 0.000 0.282 76 L C 0.918 177.799 176.870 0.017 0.000 1.110 76 L CA 0.192 55.049 54.840 0.029 0.000 0.863 76 L CB 0.472 42.537 42.059 0.010 0.000 1.207 76 L HN 0.788 nan 8.230 nan 0.000 0.454 77 E N 1.911 122.124 120.200 0.022 0.000 2.460 77 E HA 0.141 4.491 4.350 -0.000 0.000 0.200 77 E C 1.372 177.973 176.600 0.002 0.000 1.011 77 E CA 0.516 56.933 56.400 0.027 0.000 0.912 77 E CB 0.634 30.371 29.700 0.062 0.000 0.953 77 E HN 0.965 nan 8.360 nan 0.000 0.494 78 G N 1.181 109.966 108.800 -0.025 0.000 2.184 78 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.206 78 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.206 78 G C 0.613 175.485 174.900 -0.047 0.000 0.995 78 G CA 0.084 45.159 45.100 -0.043 0.000 0.651 78 G HN 0.188 nan 8.290 nan 0.000 0.511 79 N N 0.498 119.177 118.700 -0.034 0.000 2.171 79 N HA 0.158 4.898 4.740 -0.000 0.000 0.212 79 N C 0.083 175.566 175.510 -0.044 0.000 1.184 79 N CA 0.124 53.158 53.050 -0.027 0.000 0.888 79 N CB 0.724 39.215 38.487 0.007 0.000 1.038 79 N HN 0.533 nan 8.380 nan 0.000 0.517 80 E N 1.355 121.495 120.200 -0.100 0.000 2.392 80 E HA 0.111 4.461 4.350 -0.000 0.000 0.264 80 E C -0.178 176.277 176.600 -0.241 0.000 1.024 80 E CA 0.501 56.809 56.400 -0.154 0.000 0.903 80 E CB 0.677 30.184 29.700 -0.321 0.000 0.963 80 E HN 0.088 nan 8.360 nan 0.000 0.432 81 Q N 1.896 121.641 119.800 -0.091 0.000 2.325 81 Q HA 0.406 4.746 4.340 -0.000 0.000 0.270 81 Q C -1.203 174.902 176.000 0.174 0.000 1.020 81 Q CA -0.634 55.141 55.803 -0.048 0.000 0.785 81 Q CB 1.244 29.984 28.738 0.003 0.000 1.259 81 Q HN 0.359 nan 8.270 nan 0.000 0.452 82 F N 1.868 121.801 119.950 -0.029 0.000 2.426 82 F HA 0.528 5.055 4.527 0.000 0.000 0.348 82 F C -0.189 175.588 175.800 -0.040 0.000 1.124 82 F CA -1.318 56.659 58.000 -0.039 0.000 1.008 82 F CB 1.427 40.401 39.000 -0.043 0.000 1.139 82 F HN 0.153 nan 8.300 nan 0.000 0.452 83 V N 3.155 123.150 119.914 0.135 0.000 2.638 83 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 83 V C -0.299 175.791 176.094 -0.007 0.000 1.052 83 V CA -1.401 60.926 62.300 0.044 0.000 0.885 83 V CB 2.094 33.927 31.823 0.018 0.000 0.999 83 V HN 0.638 nan 8.190 nan 0.000 0.424 84 N N 1.756 120.442 118.700 -0.024 0.000 2.508 84 N HA 0.527 5.267 4.740 -0.000 0.000 0.264 84 N C 0.101 175.568 175.510 -0.073 0.000 1.216 84 N CA -0.256 52.764 53.050 -0.051 0.000 0.943 84 N CB 0.865 39.322 38.487 -0.050 0.000 1.113 84 N HN 0.948 nan 8.380 nan 0.000 0.447 85 A N 0.874 123.644 122.820 -0.083 0.000 2.450 85 A HA 0.438 4.758 4.320 -0.000 0.000 0.255 85 A C 0.878 178.399 177.584 -0.106 0.000 1.096 85 A CA -0.246 51.729 52.037 -0.103 0.000 0.778 85 A CB 0.247 19.192 19.000 -0.092 0.000 1.031 85 A HN 0.845 nan 8.150 nan 0.000 0.494 86 A N 2.984 125.721 122.820 -0.138 0.000 1.862 86 A HA 0.275 4.595 4.320 -0.000 0.000 0.211 86 A C 1.064 178.588 177.584 -0.100 0.000 1.220 86 A CA 1.049 53.014 52.037 -0.120 0.000 0.616 86 A CB -0.051 18.862 19.000 -0.146 0.000 0.878 86 A HN 0.681 nan 8.150 nan 0.000 0.453 87 K N 0.037 120.356 120.400 -0.136 0.000 2.323 87 K HA 0.661 4.981 4.320 -0.000 0.000 0.259 87 K C -1.625 174.959 176.600 -0.026 0.000 0.947 87 K CA -0.107 56.140 56.287 -0.067 0.000 0.819 87 K CB 1.599 34.042 32.500 -0.095 0.000 1.109 87 K HN 0.327 nan 8.250 nan 0.000 0.429 88 I N 5.834 126.446 120.570 0.069 0.000 2.382 88 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 88 I C -0.684 175.579 176.117 0.243 0.000 1.007 88 I CA -0.582 60.801 61.300 0.139 0.000 1.142 88 I CB 1.105 39.162 38.000 0.096 0.000 1.289 88 I HN 0.404 nan 8.210 nan 0.000 0.453 89 I N 6.514 127.240 120.570 0.259 0.000 2.390 89 I HA 0.330 4.500 4.170 -0.000 0.000 0.283 89 I C -0.038 176.278 176.117 0.331 0.000 1.016 89 I CA -0.705 60.764 61.300 0.282 0.000 1.151 89 I CB 1.090 39.260 38.000 0.284 0.000 1.293 89 I HN 0.461 nan 8.210 nan 0.000 0.458 90 K N 4.072 124.613 120.400 0.235 0.000 2.237 90 K HA 0.202 4.522 4.320 -0.000 0.000 0.270 90 K C 0.241 176.962 176.600 0.200 0.000 1.015 90 K CA -0.644 55.732 56.287 0.148 0.000 0.949 90 K CB 0.641 33.147 32.500 0.010 0.000 0.976 90 K HN 0.473 nan 8.250 nan 0.000 0.472 91 H N 4.696 123.742 119.070 -0.039 0.000 2.964 91 H HA -0.007 4.549 4.556 -0.000 0.000 0.328 91 H C -1.622 173.675 175.328 -0.051 0.000 1.030 91 H CA -1.253 54.595 56.048 -0.333 0.000 1.445 91 H CB 1.100 30.479 29.762 -0.637 0.000 1.449 91 H HN 0.444 nan 8.280 nan 0.000 0.581 92 P HA -0.126 nan 4.420 nan 0.000 0.219 92 P C -0.004 177.365 177.300 0.115 0.000 1.146 92 P CA 1.299 64.365 63.100 -0.056 0.000 0.808 92 P CB 0.318 31.965 31.700 -0.089 0.000 0.779 93 N N -1.215 117.722 118.700 0.395 0.000 2.279 93 N HA 0.098 4.838 4.740 -0.000 0.000 0.226 93 N C -0.072 175.565 175.510 0.213 0.000 1.126 93 N CA -0.510 52.699 53.050 0.265 0.000 0.846 93 N CB -0.471 38.127 38.487 0.186 0.000 1.050 93 N HN 0.042 nan 8.380 nan 0.000 0.502 94 F N 2.128 122.136 119.950 0.097 0.000 2.578 94 F HA 0.054 4.581 4.527 0.000 0.000 0.376 94 F C 0.273 176.068 175.800 -0.008 0.000 1.085 94 F CA -0.607 57.397 58.000 0.007 0.000 1.260 94 F CB 0.429 39.435 39.000 0.010 0.000 1.095 94 F HN 0.016 nan 8.300 nan 0.000 0.573 95 D N 6.579 126.543 120.400 -0.728 0.000 2.460 95 D HA 0.149 4.789 4.640 -0.000 0.000 0.232 95 D C 1.087 176.734 176.300 -1.088 0.000 1.079 95 D CA -0.543 53.044 54.000 -0.689 0.000 0.864 95 D CB 0.779 41.377 40.800 -0.337 0.000 1.048 95 D HN 0.782 nan 8.370 nan 0.000 0.523 96 R N 2.934 122.779 120.500 -1.092 0.000 2.241 96 R HA -0.079 4.260 4.340 -0.000 0.000 0.224 96 R C 1.236 177.316 176.300 -0.368 0.000 1.101 96 R CA 0.632 56.299 56.100 -0.722 0.000 0.995 96 R CB 0.202 30.334 30.300 -0.280 0.000 0.870 96 R HN 0.072 nan 8.270 nan 0.000 0.463 97 K N 0.941 121.132 120.400 -0.349 0.000 2.099 97 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 97 K C 1.853 178.281 176.600 -0.288 0.000 1.047 97 K CA 1.853 57.987 56.287 -0.254 0.000 0.963 97 K CB 0.114 32.494 32.500 -0.200 0.000 0.759 97 K HN 0.398 nan 8.250 nan 0.000 0.451 98 T N -1.385 112.989 114.554 -0.299 0.000 3.037 98 T HA 0.176 4.526 4.350 -0.000 0.000 0.251 98 T C 1.135 175.629 174.700 -0.344 0.000 1.079 98 T CA 0.050 61.967 62.100 -0.305 0.000 1.067 98 T CB 0.091 68.839 68.868 -0.200 0.000 0.948 98 T HN 0.273 nan 8.240 nan 0.000 0.496 99 L N 0.132 121.187 121.223 -0.280 0.000 4.351 99 L HA -0.160 4.180 4.340 -0.000 0.000 0.410 99 L C 0.081 177.004 176.870 0.089 0.000 1.150 99 L CA 0.075 54.882 54.840 -0.055 0.000 0.961 99 L CB -2.323 39.681 42.059 -0.093 0.000 2.130 99 L HN 0.418 nan 8.230 nan 0.000 0.787 100 N N 1.542 120.233 118.700 -0.015 0.000 2.513 100 N HA 0.195 4.935 4.740 -0.000 0.000 0.268 100 N C 0.629 176.198 175.510 0.098 0.000 1.180 100 N CA 0.986 54.063 53.050 0.046 0.000 0.948 100 N CB 0.293 38.771 38.487 -0.015 0.000 1.083 100 N HN 0.276 nan 8.380 nan 0.000 0.455 101 N N 0.379 119.129 118.700 0.083 0.000 2.758 101 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 101 N C -1.559 173.968 175.510 0.029 0.000 1.076 101 N CA 0.487 53.492 53.050 -0.076 0.000 0.696 101 N CB -0.989 37.334 38.487 -0.274 0.000 0.979 101 N HN 0.591 nan 8.380 nan 0.000 0.550 102 D N 1.176 121.639 120.400 0.104 0.000 2.551 102 D HA 0.383 5.023 4.640 -0.000 0.000 0.223 102 D C -0.501 175.703 176.300 -0.160 0.000 1.144 102 D CA 0.124 54.165 54.000 0.068 0.000 1.025 102 D CB 0.021 40.993 40.800 0.287 0.000 1.085 102 D HN 0.470 nan 8.370 nan 0.000 0.506 103 I N 2.225 122.625 120.570 -0.283 0.000 2.692 103 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 103 I C -1.702 174.357 176.117 -0.097 0.000 1.200 103 I CA -0.821 60.331 61.300 -0.247 0.000 1.036 103 I CB 1.669 39.354 38.000 -0.525 0.000 1.258 103 I HN 0.165 nan 8.210 nan 0.000 0.421 104 M N 7.602 127.240 119.600 0.064 0.000 2.484 104 M HA 0.577 5.057 4.480 -0.000 0.000 0.289 104 M C -2.295 174.173 176.300 0.280 0.000 1.206 104 M CA -0.591 54.827 55.300 0.197 0.000 0.892 104 M CB 2.300 34.944 32.600 0.073 0.000 1.712 104 M HN 0.537 nan 8.290 nan 0.000 0.462 105 L N 4.470 125.903 121.223 0.351 0.000 2.346 105 L HA 0.640 4.980 4.340 -0.000 0.000 0.276 105 L C -1.199 175.864 176.870 0.321 0.000 1.006 105 L CA -0.710 54.335 54.840 0.342 0.000 0.817 105 L CB 2.210 44.442 42.059 0.289 0.000 1.272 105 L HN 0.676 nan 8.230 nan 0.000 0.421 106 I N 3.165 123.895 120.570 0.267 0.000 2.389 106 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 106 I C -0.277 175.716 176.117 -0.207 0.000 0.999 106 I CA -0.591 60.741 61.300 0.053 0.000 1.129 106 I CB 1.851 39.860 38.000 0.014 0.000 1.288 106 I HN 0.490 nan 8.210 nan 0.000 0.444 107 K N 7.336 127.380 120.400 -0.594 0.000 2.211 107 K HA 0.525 4.845 4.320 -0.000 0.000 0.275 107 K C -0.795 175.473 176.600 -0.554 0.000 1.024 107 K CA -0.556 55.022 56.287 -1.181 0.000 0.887 107 K CB 0.947 32.567 32.500 -1.466 0.000 1.084 107 K HN 0.569 nan 8.250 nan 0.000 0.463 108 L N 3.482 124.432 121.223 -0.455 0.000 2.397 108 L HA 0.032 4.372 4.340 -0.000 0.000 0.271 108 L C 1.779 178.519 176.870 -0.217 0.000 1.148 108 L CA -0.234 54.460 54.840 -0.243 0.000 0.825 108 L CB 1.335 43.300 42.059 -0.156 0.000 1.117 108 L HN 0.890 nan 8.230 nan 0.000 0.456 109 S N 0.572 116.186 115.700 -0.142 0.000 2.419 109 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 109 S C 0.646 175.193 174.600 -0.088 0.000 1.019 109 S CA 0.671 58.807 58.200 -0.106 0.000 0.982 109 S CB -0.205 62.951 63.200 -0.073 0.000 0.789 109 S HN 0.794 nan 8.310 nan 0.000 0.490 110 S N -0.120 115.530 115.700 -0.082 0.000 2.565 110 S HA 0.626 5.095 4.470 -0.000 0.000 0.269 110 S C -3.509 171.061 174.600 -0.050 0.000 1.153 110 S CA -1.590 56.575 58.200 -0.058 0.000 0.835 110 S CB 1.345 64.524 63.200 -0.036 0.000 1.122 110 S HN 0.118 nan 8.310 nan 0.000 0.462 111 P HA 0.286 nan 4.420 nan 0.000 0.269 111 P C 0.206 177.506 177.300 -0.001 0.000 1.209 111 P CA -0.256 62.837 63.100 -0.011 0.000 0.776 111 P CB 0.466 32.169 31.700 0.005 0.000 0.876 112 V N 0.068 119.989 119.914 0.012 0.000 2.973 112 V HA 0.462 4.582 4.120 -0.000 0.000 0.314 112 V C 0.213 176.319 176.094 0.020 0.000 1.066 112 V CA -0.991 61.319 62.300 0.017 0.000 1.021 112 V CB 0.829 32.670 31.823 0.030 0.000 1.076 112 V HN 0.284 nan 8.190 nan 0.000 0.462 113 K N 2.737 123.146 120.400 0.015 0.000 2.284 113 K HA 0.495 4.815 4.320 -0.000 0.000 0.287 113 K C -0.820 175.793 176.600 0.022 0.000 1.081 113 K CA -0.210 56.086 56.287 0.014 0.000 0.910 113 K CB 0.892 33.395 32.500 0.005 0.000 1.088 113 K HN 0.553 nan 8.250 nan 0.000 0.478 114 L N 4.690 125.930 121.223 0.028 0.000 2.367 114 L HA 0.166 4.505 4.340 -0.000 0.000 0.275 114 L C 0.824 177.711 176.870 0.028 0.000 1.129 114 L CA 0.071 54.932 54.840 0.035 0.000 0.839 114 L CB 0.042 42.126 42.059 0.041 0.000 1.133 114 L HN 0.885 nan 8.230 nan 0.000 0.453 115 N N 2.006 120.723 118.700 0.029 0.000 3.587 115 N HA 0.317 5.057 4.740 -0.000 0.000 0.339 115 N C 0.448 175.973 175.510 0.025 0.000 1.636 115 N CA -0.234 52.829 53.050 0.022 0.000 0.788 115 N CB 1.102 39.597 38.487 0.013 0.000 2.205 115 N HN 0.351 nan 8.380 nan 0.000 0.600 116 A N 0.155 122.986 122.820 0.018 0.000 1.898 116 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 116 A C 1.973 179.567 177.584 0.016 0.000 1.181 116 A CA 1.285 53.332 52.037 0.016 0.000 0.620 116 A CB -0.591 18.413 19.000 0.007 0.000 0.819 116 A HN 0.634 nan 8.150 nan 0.000 0.442 117 R N -0.701 119.808 120.500 0.015 0.000 2.280 117 R HA 0.196 4.536 4.340 -0.000 0.000 0.195 117 R C -0.495 175.822 176.300 0.028 0.000 0.935 117 R CA 0.410 56.519 56.100 0.016 0.000 1.033 117 R CB -0.675 29.635 30.300 0.016 0.000 0.964 117 R HN 0.247 nan 8.270 nan 0.000 0.489 118 V N 1.464 121.400 119.914 0.036 0.000 2.357 118 V HA 0.703 4.823 4.120 -0.000 0.000 0.281 118 V C -0.388 175.745 176.094 0.064 0.000 1.015 118 V CA -0.788 61.543 62.300 0.052 0.000 0.827 118 V CB 1.153 33.006 31.823 0.049 0.000 1.018 118 V HN 0.396 nan 8.190 nan 0.000 0.432 119 A N 2.847 125.720 122.820 0.089 0.000 2.556 119 A HA 0.889 5.209 4.320 -0.000 0.000 0.294 119 A C -0.326 177.359 177.584 0.168 0.000 1.091 119 A CA -0.572 51.533 52.037 0.112 0.000 0.704 119 A CB 2.107 21.171 19.000 0.106 0.000 1.300 119 A HN 0.564 nan 8.150 nan 0.000 0.406 120 T N -0.305 114.333 114.554 0.140 0.000 2.899 120 T HA 0.520 4.870 4.350 -0.000 0.000 0.284 120 T C -0.696 174.063 174.700 0.099 0.000 1.004 120 T CA -0.133 62.044 62.100 0.128 0.000 1.043 120 T CB 0.765 69.682 68.868 0.083 0.000 1.013 120 T HN 1.490 nan 8.240 nan 0.000 0.518 121 V N 3.403 123.319 119.914 0.005 0.000 2.555 121 V HA 0.791 4.911 4.120 -0.000 0.000 0.302 121 V C 0.206 176.232 176.094 -0.112 0.000 1.038 121 V CA -0.701 61.486 62.300 -0.189 0.000 0.887 121 V CB 1.166 32.617 31.823 -0.621 0.000 0.991 121 V HN 1.233 nan 8.190 nan 0.000 0.434 122 A N 6.626 129.384 122.820 -0.105 0.000 2.483 122 A HA 0.521 4.841 4.320 -0.000 0.000 0.238 122 A C -0.025 177.521 177.584 -0.063 0.000 1.070 122 A CA -0.136 51.862 52.037 -0.065 0.000 0.770 122 A CB -0.025 18.942 19.000 -0.055 0.000 1.008 122 A HN 0.914 nan 8.150 nan 0.000 0.497 123 L N 3.093 124.296 121.223 -0.035 0.000 2.464 123 L HA 0.299 4.639 4.340 -0.000 0.000 0.264 123 L C -1.705 175.155 176.870 -0.017 0.000 1.199 123 L CA -1.656 53.173 54.840 -0.017 0.000 0.818 123 L CB 0.405 42.463 42.059 -0.002 0.000 1.102 123 L HN 0.530 nan 8.230 nan 0.000 0.473 124 P HA 0.131 nan 4.420 nan 0.000 0.275 124 P C -0.801 176.498 177.300 -0.001 0.000 1.227 124 P CA -0.267 62.829 63.100 -0.007 0.000 0.781 124 P CB 1.281 32.985 31.700 0.006 0.000 0.906 128 c N 2.632 121.232 118.600 -0.000 0.000 2.629 128 c HA 0.724 5.294 4.570 -0.000 0.000 0.410 128 c C 1.504 175.590 174.090 -0.005 0.000 1.339 128 c CA 0.193 56.523 56.329 0.001 0.000 1.810 128 c CB -1.062 41.450 42.510 0.002 0.000 2.549 128 c HN 1.056 nan 8.230 nan 0.000 0.589 129 A N 7.017 129.831 122.820 -0.010 0.000 2.462 129 A HA 0.532 4.852 4.320 -0.000 0.000 0.243 129 A C -1.407 176.167 177.584 -0.016 0.000 1.076 129 A CA -0.545 51.482 52.037 -0.017 0.000 0.773 129 A CB -0.210 18.773 19.000 -0.028 0.000 1.010 129 A HN 0.770 nan 8.150 nan 0.000 0.493 133 G N 0.352 109.130 108.800 -0.037 0.000 2.195 133 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.246 133 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.246 133 G C 0.493 175.371 174.900 -0.036 0.000 0.984 133 G CA 0.679 45.758 45.100 -0.035 0.000 0.633 133 G HN 1.686 nan 8.290 nan 0.000 0.525 134 T N 0.960 115.490 114.554 -0.040 0.000 2.919 134 T HA 0.461 4.811 4.350 -0.000 0.000 0.302 134 T C 0.287 174.956 174.700 -0.052 0.000 1.031 134 T CA 0.361 62.438 62.100 -0.038 0.000 1.127 134 T CB 1.591 70.436 68.868 -0.040 0.000 0.952 134 T HN 0.355 nan 8.240 nan 0.000 0.540 135 Q N 1.364 121.141 119.800 -0.038 0.000 2.294 135 Q HA 0.418 4.758 4.340 -0.000 0.000 0.257 135 Q C -1.064 174.914 176.000 -0.036 0.000 0.955 135 Q CA -0.140 55.643 55.803 -0.033 0.000 0.936 135 Q CB 0.262 28.999 28.738 -0.001 0.000 1.188 135 Q HN 0.786 nan 8.270 nan 0.000 0.420 136 c N 2.552 121.119 118.600 -0.055 0.000 2.771 136 c HA 0.707 5.277 4.570 -0.000 0.000 0.333 136 c C -1.018 173.053 174.090 -0.032 0.000 1.267 136 c CA -1.032 55.260 56.329 -0.062 0.000 1.721 136 c CB 1.144 43.579 42.510 -0.125 0.000 2.222 136 c HN 0.818 nan 8.230 nan 0.000 0.485 137 L N 2.081 123.291 121.223 -0.021 0.000 2.313 137 L HA 0.735 5.075 4.340 -0.000 0.000 0.283 137 L C -0.866 175.988 176.870 -0.026 0.000 1.013 137 L CA -0.046 54.800 54.840 0.009 0.000 0.816 137 L CB 0.490 42.585 42.059 0.060 0.000 1.236 137 L HN 0.584 nan 8.230 nan 0.000 0.419 138 I N 4.130 124.674 120.570 -0.043 0.000 2.474 138 I HA 0.644 4.814 4.170 -0.000 0.000 0.294 138 I C -0.370 175.698 176.117 -0.081 0.000 1.005 138 I CA -0.411 60.857 61.300 -0.055 0.000 1.113 138 I CB 2.006 39.981 38.000 -0.042 0.000 1.289 138 I HN 0.734 nan 8.210 nan 0.000 0.436 139 S N 3.177 118.827 115.700 -0.084 0.000 2.588 139 S HA 1.006 5.476 4.470 -0.000 0.000 0.275 139 S C -0.518 173.957 174.600 -0.209 0.000 1.130 139 S CA -0.814 57.265 58.200 -0.202 0.000 0.855 139 S CB 2.526 65.571 63.200 -0.258 0.000 1.116 139 S HN 1.127 nan 8.310 nan 0.000 0.472 140 G N -0.275 108.306 108.800 -0.365 0.000 2.338 140 G HA2 0.406 4.366 3.960 -0.000 0.000 0.295 140 G HA3 0.406 4.366 3.960 -0.000 0.000 0.295 140 G C -1.355 173.291 174.900 -0.423 0.000 1.461 140 G CA -0.827 44.081 45.100 -0.320 0.000 0.817 140 G HN 0.646 nan 8.290 nan 0.000 0.556 141 W N 1.157 122.366 121.300 -0.152 0.000 3.067 141 W HA 0.377 5.037 4.660 -0.000 0.000 0.417 141 W C 1.123 177.573 176.519 -0.115 0.000 1.029 141 W CA -0.201 56.981 57.345 -0.272 0.000 1.992 141 W CB 0.840 29.924 29.460 -0.626 0.000 1.122 141 W HN 0.812 nan 8.180 nan 0.000 0.681 142 G N 1.419 110.313 108.800 0.156 0.000 2.667 142 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.250 142 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.250 142 G C 0.141 175.106 174.900 0.107 0.000 1.212 142 G CA -0.359 44.841 45.100 0.167 0.000 0.874 142 G HN 0.008 nan 8.290 nan 0.000 0.561 143 N N -0.841 117.922 118.700 0.106 0.000 2.292 143 N HA -0.057 4.683 4.740 -0.000 0.000 0.258 143 N C 1.525 177.067 175.510 0.053 0.000 1.261 143 N CA 0.895 53.990 53.050 0.075 0.000 0.845 143 N CB 0.799 39.328 38.487 0.072 0.000 1.064 143 N HN 0.500 nan 8.380 nan 0.000 0.471 144 T N 0.834 115.411 114.554 0.040 0.000 3.069 144 T HA 0.256 4.606 4.350 -0.000 0.000 0.252 144 T C 0.705 175.421 174.700 0.027 0.000 1.053 144 T CA -0.140 61.976 62.100 0.027 0.000 0.964 144 T CB -0.278 68.600 68.868 0.017 0.000 1.005 144 T HN 0.288 nan 8.240 nan 0.000 0.532 145 L N 0.730 121.970 121.223 0.029 0.000 2.331 145 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 145 L C 1.522 178.408 176.870 0.027 0.000 1.022 145 L CA -0.834 54.021 54.840 0.025 0.000 0.812 145 L CB 1.772 43.844 42.059 0.021 0.000 1.257 145 L HN 0.010 nan 8.230 nan 0.000 0.435 146 S N -0.051 115.664 115.700 0.025 0.000 2.453 146 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 146 S C 0.573 175.184 174.600 0.019 0.000 1.005 146 S CA 0.607 58.823 58.200 0.027 0.000 0.949 146 S CB 0.077 63.294 63.200 0.029 0.000 0.774 146 S HN 0.608 nan 8.310 nan 0.000 0.510 147 S N -0.767 114.942 115.700 0.015 0.000 2.614 147 S HA 0.586 5.056 4.470 -0.000 0.000 0.275 147 S C -0.279 174.326 174.600 0.009 0.000 1.161 147 S CA 0.189 58.394 58.200 0.009 0.000 0.969 147 S CB 0.784 63.990 63.200 0.011 0.000 1.059 147 S HN 1.012 nan 8.310 nan 0.000 0.482 148 G N 1.912 110.716 108.800 0.006 0.000 2.728 148 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.294 148 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.294 148 G C -1.362 173.547 174.900 0.014 0.000 1.342 148 G CA -0.350 44.755 45.100 0.008 0.000 0.866 148 G HN 1.535 nan 8.290 nan 0.000 0.534 149 V N 0.535 120.458 119.914 0.016 0.000 2.709 149 V HA 0.754 4.874 4.120 -0.000 0.000 0.308 149 V C -0.052 176.057 176.094 0.025 0.000 1.062 149 V CA -0.238 62.076 62.300 0.023 0.000 0.901 149 V CB 2.081 33.918 31.823 0.022 0.000 1.003 149 V HN 1.221 nan 8.190 nan 0.000 0.425 150 N N 2.426 121.145 118.700 0.031 0.000 2.549 150 N HA 0.318 5.058 4.740 -0.000 0.000 0.290 150 N C -1.031 174.505 175.510 0.043 0.000 1.122 150 N CA -0.450 52.618 53.050 0.031 0.000 0.885 150 N CB 1.730 40.232 38.487 0.025 0.000 1.455 150 N HN 0.716 nan 8.380 nan 0.000 0.521 151 E N 3.853 124.081 120.200 0.047 0.000 2.167 151 E HA 0.287 4.637 4.350 -0.000 0.000 0.284 151 E C -2.112 174.520 176.600 0.054 0.000 1.016 151 E CA -1.696 54.743 56.400 0.064 0.000 0.817 151 E CB 1.202 30.945 29.700 0.072 0.000 1.080 151 E HN 0.505 nan 8.360 nan 0.000 0.397 152 P HA 0.134 nan 4.420 nan 0.000 0.279 152 P C -0.395 176.957 177.300 0.087 0.000 1.252 152 P CA -0.335 62.800 63.100 0.058 0.000 0.811 152 P CB 1.456 33.180 31.700 0.040 0.000 1.035 153 D N 0.317 120.753 120.400 0.060 0.000 2.201 153 D HA 0.081 4.721 4.640 -0.000 0.000 0.209 153 D C 0.808 177.174 176.300 0.109 0.000 0.961 153 D CA 1.026 55.053 54.000 0.046 0.000 0.861 153 D CB 0.076 40.885 40.800 0.015 0.000 0.997 153 D HN 0.308 nan 8.370 nan 0.000 0.486 154 L N 1.226 122.467 121.223 0.029 0.000 2.343 154 L HA 0.268 4.608 4.340 -0.000 0.000 0.275 154 L C -0.000 176.740 176.870 -0.216 0.000 1.056 154 L CA -1.139 53.611 54.840 -0.150 0.000 0.804 154 L CB 1.333 43.256 42.059 -0.227 0.000 1.203 154 L HN -0.090 nan 8.230 nan 0.000 0.440 155 L N 2.784 123.722 121.223 -0.475 0.000 2.540 155 L HA 0.037 4.377 4.340 -0.000 0.000 0.276 155 L C -0.058 176.517 176.870 -0.492 0.000 1.212 155 L CA 0.670 54.985 54.840 -0.876 0.000 0.893 155 L CB 0.111 41.684 42.059 -0.810 0.000 1.138 155 L HN 0.492 nan 8.230 nan 0.000 0.491 156 Q N 4.233 123.735 119.800 -0.497 0.000 2.235 156 Q HA 0.429 4.769 4.340 -0.000 0.000 0.256 156 Q C -0.934 174.811 176.000 -0.424 0.000 0.951 156 Q CA -0.374 55.212 55.803 -0.362 0.000 0.890 156 Q CB 1.917 30.508 28.738 -0.245 0.000 1.279 156 Q HN 0.692 nan 8.270 nan 0.000 0.444 157 c N 1.850 120.108 118.600 -0.571 0.000 2.707 157 c HA 0.776 5.346 4.570 -0.000 0.000 0.313 157 c C -0.911 172.764 174.090 -0.693 0.000 1.209 157 c CA -0.594 55.322 56.329 -0.689 0.000 1.635 157 c CB 1.626 43.544 42.510 -0.987 0.000 2.206 157 c HN 0.773 nan 8.230 nan 0.000 0.485 158 L N 3.104 124.152 121.223 -0.292 0.000 2.516 158 L HA 0.514 4.854 4.340 -0.000 0.000 0.267 158 L C -1.438 175.509 176.870 0.129 0.000 0.957 158 L CA 0.155 54.999 54.840 0.006 0.000 0.860 158 L CB 1.571 43.655 42.059 0.042 0.000 1.265 158 L HN 0.602 nan 8.230 nan 0.000 0.403 159 D N 4.766 125.328 120.400 0.271 0.000 2.249 159 D HA 0.730 5.370 4.640 -0.000 0.000 0.246 159 D C -0.523 175.921 176.300 0.240 0.000 1.114 159 D CA 0.213 54.341 54.000 0.214 0.000 0.854 159 D CB 1.983 42.921 40.800 0.229 0.000 1.132 159 D HN 0.761 nan 8.370 nan 0.000 0.461 160 A N 3.452 126.311 122.820 0.064 0.000 2.604 160 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 160 A C -2.947 174.502 177.584 -0.225 0.000 1.067 160 A CA -1.239 50.689 52.037 -0.181 0.000 0.683 160 A CB 2.440 21.321 19.000 -0.199 0.000 1.281 160 A HN 0.269 nan 8.150 nan 0.000 0.407 161 P HA 0.491 nan 4.420 nan 0.000 0.290 161 P C -0.740 176.435 177.300 -0.208 0.000 1.283 161 P CA -0.610 62.358 63.100 -0.220 0.000 0.869 161 P CB 1.332 32.917 31.700 -0.192 0.000 1.100 162 L N 2.726 123.868 121.223 -0.135 0.000 2.360 162 L HA 0.275 4.615 4.340 -0.000 0.000 0.276 162 L C -0.211 176.615 176.870 -0.074 0.000 1.121 162 L CA -0.484 54.299 54.840 -0.095 0.000 0.845 162 L CB -0.108 41.904 42.059 -0.078 0.000 1.143 162 L HN 0.221 nan 8.230 nan 0.000 0.452 163 L N 6.225 127.414 121.223 -0.056 0.000 2.360 163 L HA 0.530 4.870 4.340 -0.000 0.000 0.271 163 L C -2.063 174.795 176.870 -0.020 0.000 1.057 163 L CA -2.200 52.616 54.840 -0.041 0.000 0.803 163 L CB 0.803 42.841 42.059 -0.036 0.000 1.207 163 L HN 0.480 nan 8.230 nan 0.000 0.445 164 P HA 0.042 nan 4.420 nan 0.000 0.268 164 P C -0.073 177.228 177.300 0.001 0.000 1.205 164 P CA -0.274 62.822 63.100 -0.007 0.000 0.771 164 P CB 0.758 32.454 31.700 -0.008 0.000 0.858 165 Q N 3.222 123.027 119.800 0.008 0.000 2.112 165 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 165 Q C 2.024 178.035 176.000 0.018 0.000 0.987 165 Q CA 2.613 58.427 55.803 0.019 0.000 0.858 165 Q CB -1.098 27.653 28.738 0.022 0.000 0.905 165 Q HN 0.581 nan 8.270 nan 0.000 0.420 166 A N 0.222 123.048 122.820 0.009 0.000 1.972 166 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 166 A C 1.638 179.222 177.584 -0.001 0.000 1.169 166 A CA 1.777 53.817 52.037 0.006 0.000 0.635 166 A CB -0.521 18.481 19.000 0.002 0.000 0.810 166 A HN 0.420 nan 8.150 nan 0.000 0.446 167 D N -0.904 119.492 120.400 -0.007 0.000 2.183 167 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 167 D C 1.901 178.186 176.300 -0.024 0.000 0.969 167 D CA 1.009 54.997 54.000 -0.021 0.000 0.842 167 D CB -0.731 40.054 40.800 -0.024 0.000 0.957 167 D HN 0.445 nan 8.370 nan 0.000 0.484 168 c N 1.251 119.854 118.600 0.005 0.000 2.442 168 c HA -0.143 4.426 4.570 -0.000 0.000 0.279 168 c C 2.551 176.680 174.090 0.065 0.000 1.237 168 c CA 1.006 57.360 56.329 0.041 0.000 1.722 168 c CB -0.816 41.726 42.510 0.054 0.000 2.056 168 c HN 0.328 nan 8.230 nan 0.000 0.469 169 E N 0.423 120.658 120.200 0.059 0.000 2.058 169 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 169 E C 2.348 178.969 176.600 0.035 0.000 0.997 169 E CA 1.501 57.943 56.400 0.070 0.000 0.801 169 E CB -0.339 29.392 29.700 0.051 0.000 0.746 169 E HN 0.738 nan 8.360 nan 0.000 0.450 170 A N 0.779 123.595 122.820 -0.008 0.000 1.978 170 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 170 A C 2.301 179.826 177.584 -0.098 0.000 1.170 170 A CA 1.712 53.725 52.037 -0.040 0.000 0.636 170 A CB -0.356 18.619 19.000 -0.042 0.000 0.810 170 A HN 0.118 nan 8.150 nan 0.000 0.448 171 S N -2.067 113.533 115.700 -0.168 0.000 2.387 171 S HA 0.018 4.488 4.470 -0.000 0.000 0.226 171 S C -0.120 174.182 174.600 -0.496 0.000 1.026 171 S CA 0.766 58.709 58.200 -0.429 0.000 0.972 171 S CB -0.215 62.643 63.200 -0.570 0.000 0.814 171 S HN 0.594 nan 8.310 nan 0.000 0.477 172 Y N 0.736 121.064 120.300 0.046 0.000 2.584 172 Y HA 0.398 4.948 4.550 -0.000 0.000 0.358 172 Y C -2.955 172.999 175.900 0.089 0.000 1.028 172 Y CA -3.275 54.890 58.100 0.109 0.000 1.148 172 Y CB 0.093 38.705 38.460 0.254 0.000 1.126 172 Y HN 0.008 nan 8.280 nan 0.000 0.658 173 P HA 0.064 nan 4.420 nan 0.000 0.260 173 P C 0.988 178.345 177.300 0.095 0.000 1.185 173 P CA 1.676 64.826 63.100 0.083 0.000 0.763 173 P CB 0.534 32.255 31.700 0.036 0.000 0.776 174 G N 3.210 112.060 108.800 0.084 0.000 2.162 174 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 174 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 174 G C 0.808 175.753 174.900 0.074 0.000 0.976 174 G CA 0.353 45.490 45.100 0.063 0.000 0.655 174 G HN 0.541 nan 8.290 nan 0.000 0.533 175 K N -0.815 119.671 120.400 0.142 0.000 2.402 175 K HA 0.354 4.674 4.320 -0.000 0.000 0.203 175 K C 0.619 177.353 176.600 0.222 0.000 1.077 175 K CA -0.277 56.092 56.287 0.137 0.000 1.051 175 K CB 0.780 33.376 32.500 0.159 0.000 0.907 175 K HN 0.306 nan 8.250 nan 0.000 0.554 176 I N 2.703 123.412 120.570 0.231 0.000 2.342 176 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 176 I C 0.902 177.104 176.117 0.142 0.000 1.010 176 I CA -0.075 61.361 61.300 0.227 0.000 1.308 176 I CB 0.856 38.975 38.000 0.198 0.000 1.400 176 I HN 0.105 nan 8.210 nan 0.000 0.488 177 T N 1.161 115.796 114.554 0.135 0.000 2.910 177 T HA 0.259 4.609 4.350 -0.000 0.000 0.279 177 T C 0.865 175.614 174.700 0.080 0.000 0.989 177 T CA -0.689 61.462 62.100 0.085 0.000 0.968 177 T CB 1.574 70.483 68.868 0.068 0.000 1.135 177 T HN 0.660 nan 8.240 nan 0.000 0.562 178 D N -0.197 120.233 120.400 0.051 0.000 2.363 178 D HA -0.075 4.565 4.640 -0.000 0.000 0.226 178 D C 0.446 176.774 176.300 0.048 0.000 1.020 178 D CA 0.036 54.059 54.000 0.038 0.000 0.892 178 D CB -0.237 40.571 40.800 0.013 0.000 0.900 178 D HN 0.382 nan 8.370 nan 0.000 0.531 179 N N 0.094 118.842 118.700 0.079 0.000 2.268 179 N HA 0.158 4.898 4.740 -0.000 0.000 0.204 179 N C -0.035 175.581 175.510 0.177 0.000 1.124 179 N CA 0.142 53.272 53.050 0.134 0.000 0.838 179 N CB 0.716 39.312 38.487 0.182 0.000 0.994 179 N HN 0.351 nan 8.380 nan 0.000 0.489 180 M N 0.285 119.969 119.600 0.140 0.000 2.464 180 M HA 0.421 4.901 4.480 -0.000 0.000 0.308 180 M C -0.885 175.472 176.300 0.095 0.000 1.127 180 M CA -0.785 54.594 55.300 0.132 0.000 0.913 180 M CB 3.403 36.097 32.600 0.157 0.000 1.689 180 M HN -0.333 nan 8.290 nan 0.000 0.445 181 V N 1.522 121.490 119.914 0.091 0.000 2.925 181 V HA 0.544 4.664 4.120 -0.000 0.000 0.311 181 V C -1.341 174.810 176.094 0.096 0.000 1.104 181 V CA -0.488 61.861 62.300 0.082 0.000 0.954 181 V CB 2.184 34.055 31.823 0.080 0.000 1.022 181 V HN 1.060 nan 8.190 nan 0.000 0.427 182 c N 5.014 123.654 118.600 0.067 0.000 2.365 182 c HA 0.768 5.338 4.570 -0.000 0.000 0.351 182 c C -0.098 174.052 174.090 0.100 0.000 1.240 182 c CA -0.477 55.897 56.329 0.076 0.000 2.062 182 c CB 0.832 43.366 42.510 0.040 0.000 2.387 182 c HN 0.682 nan 8.230 nan 0.000 0.537 183 V N 3.984 124.015 119.914 0.194 0.000 2.488 183 V HA 0.315 4.435 4.120 -0.000 0.000 0.293 183 V C -0.776 175.353 176.094 0.059 0.000 1.027 183 V CA -0.348 61.990 62.300 0.063 0.000 0.862 183 V CB 0.743 32.483 31.823 -0.140 0.000 1.008 183 V HN 0.693 nan 8.190 nan 0.000 0.428 184 F N 4.759 124.738 119.950 0.050 0.000 2.438 184 F HA 0.290 4.817 4.527 -0.000 0.000 0.360 184 F C 1.201 177.016 175.800 0.026 0.000 1.118 184 F CA -0.572 57.449 58.000 0.034 0.000 1.164 184 F CB 0.831 39.852 39.000 0.035 0.000 1.131 184 F HN 0.287 nan 8.300 nan 0.000 0.527 185 L N 3.092 124.399 121.223 0.140 0.000 2.187 185 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 185 L C 2.510 179.434 176.870 0.090 0.000 1.100 185 L CA 1.373 56.261 54.840 0.080 0.000 0.765 185 L CB -0.904 41.175 42.059 0.034 0.000 0.904 185 L HN 0.599 nan 8.230 nan 0.000 0.437 186 E N 0.157 120.430 120.200 0.122 0.000 2.427 186 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 186 E C 0.887 177.531 176.600 0.073 0.000 1.028 186 E CA 0.743 57.191 56.400 0.080 0.000 0.864 186 E CB -0.376 29.361 29.700 0.061 0.000 0.813 186 E HN 0.273 nan 8.360 nan 0.000 0.514 187 G N 1.566 110.431 108.800 0.108 0.000 3.402 187 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 187 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 187 G C -0.735 174.188 174.900 0.039 0.000 0.983 187 G CA -0.123 45.030 45.100 0.088 0.000 0.821 187 G HN 0.279 nan 8.290 nan 0.000 0.500 188 K N -1.034 119.381 120.400 0.024 0.000 7.484 188 K HA 0.174 4.494 4.320 -0.000 0.000 0.590 188 K C 0.707 177.424 176.600 0.194 0.000 2.588 188 K CA 1.805 58.136 56.287 0.073 0.000 2.018 188 K CB -0.493 31.994 32.500 -0.023 0.000 2.133 188 K HN 2.499 nan 8.250 nan 0.000 0.239 189 G N 0.273 109.172 108.800 0.165 0.000 2.313 189 G HA2 0.398 4.358 3.960 -0.000 0.000 0.296 189 G HA3 0.398 4.358 3.960 -0.000 0.000 0.296 189 G C -1.177 173.803 174.900 0.134 0.000 1.356 189 G CA -0.281 44.926 45.100 0.177 0.000 0.833 189 G HN 0.946 nan 8.290 nan 0.000 0.552 190 S N -1.805 113.980 115.700 0.142 0.000 2.616 190 S HA 0.799 5.269 4.470 -0.000 0.000 0.277 190 S C -0.023 174.627 174.600 0.084 0.000 1.234 190 S CA -0.123 58.149 58.200 0.121 0.000 1.028 190 S CB 1.507 64.821 63.200 0.190 0.000 0.988 190 S HN 1.624 nan 8.310 nan 0.000 0.522 191 c N 0.939 119.589 118.600 0.084 0.000 3.336 191 c HA 0.577 5.147 4.570 -0.000 0.000 0.352 191 c C -0.940 173.211 174.090 0.102 0.000 1.567 191 c CA -0.524 55.852 56.329 0.078 0.000 1.328 191 c CB 1.265 43.816 42.510 0.068 0.000 1.922 191 c HN 1.059 nan 8.230 nan 0.000 0.439 192 Q N 0.648 120.508 119.800 0.100 0.000 2.283 192 Q HA 0.401 4.741 4.340 -0.000 0.000 0.301 192 Q C 1.018 177.114 176.000 0.160 0.000 1.063 192 Q CA 2.034 57.913 55.803 0.127 0.000 0.952 192 Q CB 0.177 28.977 28.738 0.103 0.000 1.166 192 Q HN 1.372 nan 8.270 nan 0.000 0.381 193 G N 2.339 111.255 108.800 0.193 0.000 2.234 193 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 193 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 193 G C 0.488 175.559 174.900 0.285 0.000 0.997 193 G CA 0.203 45.459 45.100 0.260 0.000 0.623 193 G HN 0.665 nan 8.290 nan 0.000 0.514 194 D N 0.956 121.477 120.400 0.202 0.000 2.333 194 D HA 0.162 4.802 4.640 -0.000 0.000 0.208 194 D C 1.315 177.708 176.300 0.156 0.000 0.984 194 D CA 0.693 54.798 54.000 0.174 0.000 0.873 194 D CB 0.053 40.931 40.800 0.130 0.000 0.935 194 D HN 0.349 nan 8.370 nan 0.000 0.521 195 S N -0.232 115.563 115.700 0.158 0.000 2.642 195 S HA 0.216 4.686 4.470 -0.000 0.000 0.308 195 S C 1.544 176.153 174.600 0.015 0.000 1.255 195 S CA 0.948 59.229 58.200 0.135 0.000 1.057 195 S CB 0.612 63.942 63.200 0.217 0.000 0.785 195 S HN 0.510 nan 8.310 nan 0.000 0.500 196 G N 2.413 111.215 108.800 0.004 0.000 2.199 196 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.254 196 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.254 196 G C 0.440 175.370 174.900 0.050 0.000 0.982 196 G CA 0.031 45.115 45.100 -0.026 0.000 0.632 196 G HN 1.128 nan 8.290 nan 0.000 0.529 197 G N 0.461 109.317 108.800 0.093 0.000 2.616 197 G HA2 0.610 4.570 3.960 -0.000 0.000 0.268 197 G HA3 0.610 4.570 3.960 -0.000 0.000 0.268 197 G C -1.959 173.013 174.900 0.120 0.000 1.213 197 G CA -0.311 44.856 45.100 0.111 0.000 0.926 197 G HN 0.323 nan 8.290 nan 0.000 0.523 198 P HA 0.317 nan 4.420 nan 0.000 0.281 198 P C -0.725 176.588 177.300 0.022 0.000 1.249 198 P CA -0.393 62.766 63.100 0.097 0.000 0.810 198 P CB 1.888 33.715 31.700 0.212 0.000 1.008 199 V N 3.437 123.321 119.914 -0.050 0.000 2.380 199 V HA 0.393 4.513 4.120 -0.000 0.000 0.286 199 V C -1.156 174.868 176.094 -0.117 0.000 1.015 199 V CA -0.684 61.515 62.300 -0.168 0.000 0.834 199 V CB 1.323 32.885 31.823 -0.435 0.000 1.009 199 V HN 0.183 nan 8.190 nan 0.000 0.428 200 V N 6.091 125.954 119.914 -0.086 0.000 2.459 200 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 200 V C -0.166 175.888 176.094 -0.067 0.000 1.029 200 V CA -0.355 61.889 62.300 -0.093 0.000 0.874 200 V CB 1.600 33.359 31.823 -0.106 0.000 0.985 200 V HN 0.998 nan 8.190 nan 0.000 0.438 201 c N 4.342 122.899 118.600 -0.072 0.000 2.364 201 c HA 0.480 5.050 4.570 -0.000 0.000 0.324 201 c C 0.690 174.755 174.090 -0.041 0.000 1.234 201 c CA -1.077 55.221 56.329 -0.052 0.000 1.417 201 c CB 0.411 42.886 42.510 -0.058 0.000 2.101 201 c HN 0.988 nan 8.230 nan 0.000 0.466 202 N N 1.827 120.512 118.700 -0.024 0.000 2.725 202 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 202 N C 1.068 176.562 175.510 -0.027 0.000 1.031 202 N CA 1.519 54.558 53.050 -0.019 0.000 0.720 202 N CB -0.811 37.666 38.487 -0.018 0.000 0.930 202 N HN 1.592 nan 8.380 nan 0.000 0.543 203 G N -0.713 108.067 108.800 -0.033 0.000 2.168 203 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 203 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 203 G C 0.023 174.868 174.900 -0.093 0.000 0.997 203 G CA 1.259 46.327 45.100 -0.053 0.000 0.708 203 G HN 0.672 nan 8.290 nan 0.000 0.520 210 Q N 2.449 122.216 119.800 -0.054 0.000 2.392 210 Q HA 0.502 4.842 4.340 -0.000 0.000 0.219 210 Q C 0.587 176.586 176.000 -0.002 0.000 0.895 210 Q CA 0.808 56.594 55.803 -0.028 0.000 0.929 210 Q CB 1.795 30.504 28.738 -0.048 0.000 1.077 210 Q HN 0.776 nan 8.270 nan 0.000 0.532 211 G N 0.189 108.976 108.800 -0.022 0.000 2.684 211 G HA2 0.635 4.595 3.960 -0.000 0.000 0.290 211 G HA3 0.635 4.595 3.960 -0.000 0.000 0.290 211 G C -1.484 173.462 174.900 0.077 0.000 1.425 211 G CA -0.650 44.476 45.100 0.043 0.000 0.822 211 G HN 0.012 nan 8.290 nan 0.000 0.482 212 I N 0.706 121.375 120.570 0.164 0.000 2.406 212 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 212 I C 0.151 176.460 176.117 0.320 0.000 0.999 212 I CA -1.010 60.393 61.300 0.172 0.000 1.124 212 I CB 2.238 40.291 38.000 0.088 0.000 1.289 212 I HN 0.153 nan 8.210 nan 0.000 0.441 213 V N 5.318 125.449 119.914 0.361 0.000 2.509 213 V HA -0.043 4.077 4.120 -0.000 0.000 0.297 213 V C 0.853 177.034 176.094 0.144 0.000 1.014 213 V CA 0.839 63.332 62.300 0.321 0.000 1.127 213 V CB 0.754 32.744 31.823 0.278 0.000 0.925 213 V HN 0.985 nan 8.190 nan 0.000 0.480 214 S N 5.047 120.730 115.700 -0.027 0.000 3.249 214 S HA 0.355 4.825 4.470 -0.000 0.000 0.237 214 S C -0.104 174.622 174.600 0.210 0.000 1.007 214 S CA 0.062 58.377 58.200 0.192 0.000 0.811 214 S CB 0.558 63.885 63.200 0.212 0.000 0.832 214 S HN 0.890 nan 8.310 nan 0.000 0.573 215 W N -0.222 120.958 121.300 -0.200 0.000 2.989 215 W HA 0.601 5.261 4.660 -0.000 0.000 0.344 215 W C -0.588 175.782 176.519 -0.249 0.000 1.233 215 W CA -0.510 56.711 57.345 -0.208 0.000 1.187 215 W CB 0.284 29.613 29.460 -0.218 0.000 1.443 215 W HN 0.513 nan 8.180 nan 0.000 0.573 216 G N -0.023 108.802 108.800 0.041 0.000 2.548 216 G HA2 0.498 4.458 3.960 -0.000 0.000 0.301 216 G HA3 0.498 4.458 3.960 -0.000 0.000 0.301 216 G C -2.782 172.271 174.900 0.255 0.000 1.349 216 G CA -0.695 44.347 45.100 -0.096 0.000 0.792 216 G HN 0.974 nan 8.290 nan 0.000 0.481 220 c N 0.672 119.288 118.600 0.026 0.000 3.246 220 c HA 0.769 5.339 4.570 -0.000 0.000 0.204 220 c C -0.420 173.713 174.090 0.071 0.000 1.879 220 c CA -0.308 56.054 56.329 0.056 0.000 1.318 220 c CB -2.103 40.433 42.510 0.042 0.000 2.288 220 c HN 0.611 nan 8.230 nan 0.000 0.530 221 L N 0.207 121.500 121.223 0.117 0.000 3.580 221 L HA 0.196 4.536 4.340 -0.000 0.000 0.225 221 L C -2.852 174.086 176.870 0.112 0.000 1.011 221 L CA -0.922 53.990 54.840 0.120 0.000 1.046 221 L CB 1.405 43.565 42.059 0.168 0.000 1.522 221 L HN -0.067 nan 8.230 nan 0.000 0.413 222 P HA 0.141 nan 4.420 nan 0.000 0.266 222 P C -0.399 176.927 177.300 0.043 0.000 1.195 222 P CA 0.544 63.681 63.100 0.063 0.000 0.768 222 P CB 0.346 32.074 31.700 0.046 0.000 0.838 223 D N -0.141 120.267 120.400 0.014 0.000 3.046 223 D HA -0.157 4.483 4.640 -0.000 0.000 0.210 223 D C -0.438 175.799 176.300 -0.106 0.000 1.124 223 D CA 1.065 55.035 54.000 -0.049 0.000 0.986 223 D CB -1.558 39.202 40.800 -0.067 0.000 1.118 223 D HN 0.517 nan 8.370 nan 0.000 0.416 224 N N 1.093 119.786 118.700 -0.012 0.000 2.790 224 N HA 0.180 4.920 4.740 -0.000 0.000 0.256 224 N C -2.526 173.075 175.510 0.152 0.000 1.409 224 N CA -0.732 52.335 53.050 0.028 0.000 0.799 224 N CB 2.169 40.811 38.487 0.257 0.000 1.170 224 N HN 0.109 nan 8.380 nan 0.000 0.507 225 P HA 0.114 nan 4.420 nan 0.000 0.273 225 P C -0.521 176.854 177.300 0.126 0.000 1.250 225 P CA -0.019 63.150 63.100 0.114 0.000 0.793 225 P CB 1.226 32.956 31.700 0.051 0.000 1.011 226 D N -0.452 119.961 120.400 0.020 0.000 2.304 226 D HA 0.233 4.873 4.640 -0.000 0.000 0.247 226 D C -0.306 175.722 176.300 -0.454 0.000 1.089 226 D CA -0.123 53.730 54.000 -0.245 0.000 0.910 226 D CB 1.373 42.066 40.800 -0.178 0.000 1.199 226 D HN 0.076 nan 8.370 nan 0.000 0.426 227 V N 2.140 121.494 119.914 -0.934 0.000 2.513 227 V HA 0.547 4.667 4.120 -0.000 0.000 0.299 227 V C -1.674 173.850 176.094 -0.950 0.000 1.035 227 V CA -0.371 61.373 62.300 -0.926 0.000 0.889 227 V CB 0.817 31.914 31.823 -1.210 0.000 0.988 227 V HN 0.405 nan 8.190 nan 0.000 0.440 228 Y N 2.014 122.208 120.300 -0.178 0.000 2.536 228 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 228 Y C 0.763 176.671 175.900 0.013 0.000 1.000 228 Y CA -0.786 57.282 58.100 -0.054 0.000 1.051 228 Y CB 2.257 40.696 38.460 -0.036 0.000 1.259 228 Y HN 0.606 nan 8.280 nan 0.000 0.468 229 T N 2.605 117.274 114.554 0.192 0.000 2.834 229 T HA 0.074 4.424 4.350 -0.000 0.000 0.298 229 T C -0.011 174.796 174.700 0.179 0.000 0.966 229 T CA -0.545 61.647 62.100 0.153 0.000 1.141 229 T CB 0.126 69.022 68.868 0.047 0.000 0.905 229 T HN 0.352 nan 8.240 nan 0.000 0.535 230 K N 4.095 124.626 120.400 0.218 0.000 2.228 230 K HA 0.143 4.463 4.320 -0.000 0.000 0.284 230 K C 1.104 177.875 176.600 0.285 0.000 1.088 230 K CA -0.321 56.085 56.287 0.199 0.000 0.941 230 K CB 0.001 32.592 32.500 0.151 0.000 1.158 230 K HN 0.391 nan 8.250 nan 0.000 0.438 231 V N 3.726 123.770 119.914 0.216 0.000 2.392 231 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 231 V C 2.376 178.611 176.094 0.235 0.000 1.059 231 V CA 1.950 64.401 62.300 0.251 0.000 1.051 231 V CB -1.100 30.804 31.823 0.134 0.000 0.658 231 V HN 1.015 nan 8.190 nan 0.000 0.455 232 c N 0.442 119.120 118.600 0.130 0.000 2.409 232 c HA -0.094 4.476 4.570 -0.000 0.000 0.288 232 c C 2.178 176.287 174.090 0.031 0.000 1.395 232 c CA 0.759 57.130 56.329 0.069 0.000 1.792 232 c CB -1.735 40.795 42.510 0.033 0.000 1.847 232 c HN 0.577 nan 8.230 nan 0.000 0.534 233 N N -0.341 118.354 118.700 -0.008 0.000 2.467 233 N HA 0.096 4.836 4.740 -0.000 0.000 0.184 233 N C 0.549 175.771 175.510 -0.480 0.000 1.106 233 N CA 0.821 53.703 53.050 -0.280 0.000 0.892 233 N CB -0.270 37.930 38.487 -0.478 0.000 0.969 233 N HN 0.777 nan 8.380 nan 0.000 0.454 234 Y N -1.223 119.136 120.300 0.099 0.000 2.588 234 Y HA 0.261 4.811 4.550 -0.000 0.000 0.247 234 Y C 1.721 177.757 175.900 0.227 0.000 1.157 234 Y CA -0.280 57.941 58.100 0.202 0.000 1.215 234 Y CB 0.271 38.870 38.460 0.232 0.000 1.245 234 Y HN -0.223 nan 8.280 nan 0.000 0.534 235 V N 0.186 120.234 119.914 0.222 0.000 2.282 235 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 235 V C 1.807 177.970 176.094 0.114 0.000 1.057 235 V CA 2.336 64.721 62.300 0.142 0.000 1.032 235 V CB -0.270 31.597 31.823 0.073 0.000 0.645 235 V HN 0.385 nan 8.190 nan 0.000 0.447 236 D N -1.337 119.133 120.400 0.118 0.000 2.092 236 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 236 D C 1.687 178.056 176.300 0.115 0.000 0.994 236 D CA 1.768 55.822 54.000 0.090 0.000 0.828 236 D CB -0.381 40.471 40.800 0.087 0.000 0.963 236 D HN 0.662 nan 8.370 nan 0.000 0.450 237 W N 1.638 122.981 121.300 0.071 0.000 2.335 237 W HA -0.177 4.483 4.660 0.000 0.000 0.311 237 W C 2.213 178.755 176.519 0.038 0.000 1.213 237 W CA 1.403 58.808 57.345 0.101 0.000 1.274 237 W CB -0.575 29.047 29.460 0.268 0.000 1.148 237 W HN -0.094 nan 8.180 nan 0.000 0.498 238 I N 0.439 121.037 120.570 0.048 0.000 2.099 238 I HA -0.427 3.743 4.170 -0.000 0.000 0.239 238 I C 2.660 178.547 176.117 -0.385 0.000 1.066 238 I CA 2.072 63.224 61.300 -0.246 0.000 1.324 238 I CB -0.959 37.036 38.000 -0.008 0.000 1.037 238 I HN 0.110 nan 8.210 nan 0.000 0.401 239 Q N 0.437 120.105 119.800 -0.220 0.000 2.077 239 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 239 Q C 1.931 177.769 176.000 -0.271 0.000 0.989 239 Q CA 2.024 57.691 55.803 -0.227 0.000 0.853 239 Q CB -0.179 28.488 28.738 -0.118 0.000 0.907 239 Q HN 0.494 nan 8.270 nan 0.000 0.418 240 D N -0.365 119.890 120.400 -0.242 0.000 2.104 240 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 240 D C 1.945 178.058 176.300 -0.312 0.000 0.994 240 D CA 1.684 55.554 54.000 -0.218 0.000 0.830 240 D CB -0.548 40.164 40.800 -0.145 0.000 0.959 240 D HN 0.202 nan 8.370 nan 0.000 0.452 241 T N 1.202 115.449 114.554 -0.513 0.000 2.684 241 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 241 T C 2.234 176.607 174.700 -0.544 0.000 1.036 241 T CA 0.708 62.462 62.100 -0.577 0.000 1.148 241 T CB -0.315 67.972 68.868 -0.968 0.000 0.863 241 T HN 0.157 nan 8.240 nan 0.000 0.436 242 I N 1.181 121.293 120.570 -0.763 0.000 2.226 242 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 242 I C 2.916 178.813 176.117 -0.366 0.000 1.100 242 I CA 1.167 61.890 61.300 -0.961 0.000 1.374 242 I CB -0.480 36.863 38.000 -1.096 0.000 1.057 242 I HN 0.216 nan 8.210 nan 0.000 0.413 243 A N 0.631 123.285 122.820 -0.277 0.000 1.902 243 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 243 A C 2.412 179.955 177.584 -0.067 0.000 1.181 243 A CA 1.739 53.697 52.037 -0.131 0.000 0.623 243 A CB -0.740 18.186 19.000 -0.124 0.000 0.818 243 A HN 0.431 nan 8.150 nan 0.000 0.443 244 A N -1.111 121.661 122.820 -0.080 0.000 2.206 244 A HA 0.124 4.444 4.320 -0.000 0.000 0.211 244 A C 0.929 178.526 177.584 0.022 0.000 1.158 244 A CA 0.325 52.342 52.037 -0.033 0.000 0.761 244 A CB -0.235 18.731 19.000 -0.057 0.000 0.801 244 A HN 0.540 nan 8.150 nan 0.000 0.473 245 N N 0.000 118.743 118.700 0.072 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.168 53.050 0.197 0.000 0.885 245 N CB 0.000 38.690 38.487 0.338 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667