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 1brb_1_E 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 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.310 61.300 0.016 0.000 1.566 16 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 17 V N 4.199 124.140 119.914 0.046 0.000 2.407 17 V HA 0.680 4.800 4.120 -0.000 0.000 0.278 17 V C 1.151 177.274 176.094 0.047 0.000 1.037 17 V CA 0.498 62.825 62.300 0.046 0.000 0.900 17 V CB 1.237 33.094 31.823 0.057 0.000 0.983 17 V HN 1.131 nan 8.190 nan 0.000 0.459 18 G N 3.493 112.314 108.800 0.035 0.000 2.160 18 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.244 18 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.244 18 G C 0.410 175.341 174.900 0.051 0.000 1.022 18 G CA 0.175 45.295 45.100 0.033 0.000 0.741 18 G HN 1.302 nan 8.290 nan 0.000 0.508 19 G N -0.840 107.983 108.800 0.038 0.000 2.828 19 G HA2 0.908 4.868 3.960 -0.000 0.000 0.244 19 G HA3 0.908 4.868 3.960 -0.000 0.000 0.244 19 G C -0.435 174.512 174.900 0.078 0.000 1.365 19 G CA -0.457 44.658 45.100 0.025 0.000 1.041 19 G HN 1.244 nan 8.290 nan 0.000 0.560 20 Y N -2.863 117.431 120.300 -0.009 0.000 2.581 20 Y HA 0.678 5.228 4.550 -0.000 0.000 0.345 20 Y C -0.048 175.840 175.900 -0.019 0.000 1.036 20 Y CA -1.450 56.645 58.100 -0.010 0.000 1.042 20 Y CB 0.549 39.007 38.460 -0.004 0.000 1.289 20 Y HN 0.427 nan 8.280 nan 0.000 0.471 21 T N 2.287 116.904 114.554 0.104 0.000 2.888 21 T HA 0.162 4.512 4.350 -0.000 0.000 0.301 21 T C -0.059 174.701 174.700 0.101 0.000 1.001 21 T CA -0.208 61.916 62.100 0.040 0.000 1.147 21 T CB -0.405 68.512 68.868 0.082 0.000 0.931 21 T HN 0.765 nan 8.240 nan 0.000 0.541 22 c N 4.005 122.604 118.600 -0.002 0.000 2.652 22 c HA 0.198 4.768 4.570 -0.000 0.000 0.412 22 c C 1.207 175.380 174.090 0.139 0.000 1.294 22 c CA -0.769 55.586 56.329 0.043 0.000 2.127 22 c CB -0.414 42.056 42.510 -0.068 0.000 2.691 22 c HN 0.790 nan 8.230 nan 0.000 0.615 23 Q N 1.441 121.296 119.800 0.091 0.000 2.364 23 Q HA 0.037 4.377 4.340 -0.000 0.000 0.267 23 Q C 0.370 176.293 176.000 -0.128 0.000 0.999 23 Q CA 0.171 55.981 55.803 0.013 0.000 0.886 23 Q CB 0.480 29.226 28.738 0.013 0.000 1.243 23 Q HN 0.757 nan 8.270 nan 0.000 0.415 24 E N 3.118 123.131 120.200 -0.312 0.000 2.585 24 E HA -0.194 4.156 4.350 -0.000 0.000 0.252 24 E C -0.557 175.873 176.600 -0.284 0.000 0.981 24 E CA 0.293 56.327 56.400 -0.610 0.000 0.943 24 E CB 0.038 29.459 29.700 -0.465 0.000 0.923 24 E HN 0.722 nan 8.360 nan 0.000 0.486 25 N N 2.308 120.855 118.700 -0.255 0.000 2.708 25 N HA -0.256 4.484 4.740 -0.000 0.000 0.251 25 N C 0.410 175.864 175.510 -0.094 0.000 1.017 25 N CA 0.951 53.930 53.050 -0.118 0.000 0.742 25 N CB -0.655 37.786 38.487 -0.076 0.000 0.943 25 N HN 0.479 nan 8.380 nan 0.000 0.539 26 S N -2.718 112.926 115.700 -0.093 0.000 2.561 26 S HA 0.110 4.580 4.470 -0.000 0.000 0.225 26 S C 0.619 175.156 174.600 -0.105 0.000 0.977 26 S CA 0.175 58.338 58.200 -0.061 0.000 0.926 26 S CB 0.640 63.825 63.200 -0.025 0.000 0.769 26 S HN 0.119 nan 8.310 nan 0.000 0.533 27 V N 3.505 123.294 119.914 -0.209 0.000 2.361 27 V HA 0.326 4.446 4.120 -0.000 0.000 0.252 27 V C -1.808 173.955 176.094 -0.553 0.000 0.986 27 V CA -1.363 60.646 62.300 -0.485 0.000 1.033 27 V CB 1.059 32.615 31.823 -0.445 0.000 1.282 27 V HN 0.245 nan 8.190 nan 0.000 0.514 28 P HA -0.080 nan 4.420 nan 0.000 0.237 28 P C 0.901 178.141 177.300 -0.101 0.000 1.178 28 P CA 0.805 63.815 63.100 -0.149 0.000 0.766 28 P CB 0.098 31.784 31.700 -0.023 0.000 0.876 29 Y N -1.452 118.862 120.300 0.023 0.000 2.482 29 Y HA 0.376 4.926 4.550 0.000 0.000 0.270 29 Y C 1.178 177.097 175.900 0.032 0.000 1.152 29 Y CA -1.092 57.023 58.100 0.025 0.000 1.292 29 Y CB -1.305 37.162 38.460 0.012 0.000 1.070 29 Y HN -0.163 nan 8.280 nan 0.000 0.528 30 Q N 2.780 122.449 119.800 -0.217 0.000 2.311 30 Q HA 0.404 4.744 4.340 -0.000 0.000 0.272 30 Q C -0.420 175.643 176.000 0.105 0.000 1.012 30 Q CA -0.272 55.500 55.803 -0.051 0.000 0.891 30 Q CB 1.164 29.779 28.738 -0.205 0.000 1.201 30 Q HN 0.356 nan 8.270 nan 0.000 0.391 31 V N 0.623 120.633 119.914 0.160 0.000 3.001 31 V HA 0.826 4.946 4.120 -0.000 0.000 0.314 31 V C -0.595 175.627 176.094 0.214 0.000 1.099 31 V CA -0.800 61.591 62.300 0.151 0.000 0.989 31 V CB 1.997 33.855 31.823 0.058 0.000 1.040 31 V HN 0.728 nan 8.190 nan 0.000 0.434 32 S N 1.847 117.587 115.700 0.066 0.000 2.509 32 S HA 0.782 5.252 4.470 -0.000 0.000 0.297 32 S C -0.955 173.545 174.600 -0.168 0.000 1.118 32 S CA -0.533 57.670 58.200 0.005 0.000 1.074 32 S CB 1.003 64.053 63.200 -0.250 0.000 1.038 32 S HN 0.718 nan 8.310 nan 0.000 0.498 33 L N 4.707 125.725 121.223 -0.341 0.000 2.296 33 L HA 0.582 4.922 4.340 -0.000 0.000 0.286 33 L C 0.215 176.746 176.870 -0.564 0.000 1.023 33 L CA 0.069 54.602 54.840 -0.511 0.000 0.812 33 L CB 1.062 42.644 42.059 -0.797 0.000 1.223 33 L HN 0.865 nan 8.230 nan 0.000 0.421 38 G N 0.850 109.576 108.800 -0.123 0.000 3.134 38 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.195 38 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.195 38 G C -0.459 174.496 174.900 0.092 0.000 1.054 38 G CA 0.299 45.389 45.100 -0.017 0.000 0.828 38 G HN 1.114 nan 8.290 nan 0.000 0.462 39 Y N -0.490 119.836 120.300 0.043 0.000 2.625 39 Y HA 0.817 5.367 4.550 -0.000 0.000 0.338 39 Y C -0.321 175.647 175.900 0.113 0.000 1.123 39 Y CA -1.539 56.594 58.100 0.056 0.000 1.046 39 Y CB 0.401 38.896 38.460 0.058 0.000 1.299 39 Y HN 0.345 nan 8.280 nan 0.000 0.464 40 H N 1.961 121.114 119.070 0.138 0.000 2.848 40 H HA 0.245 4.801 4.556 0.000 0.000 0.317 40 H C -0.154 175.293 175.328 0.199 0.000 1.046 40 H CA 0.125 56.176 56.048 0.006 0.000 1.470 40 H CB 0.530 30.232 29.762 -0.100 0.000 1.483 40 H HN 0.687 nan 8.280 nan 0.000 0.548 41 F N 1.231 120.916 119.950 -0.442 0.000 2.789 41 F HA 0.442 4.969 4.527 0.000 0.000 0.320 41 F C -0.474 175.122 175.800 -0.340 0.000 1.079 41 F CA -0.703 57.143 58.000 -0.257 0.000 1.205 41 F CB 0.076 38.944 39.000 -0.220 0.000 1.046 41 F HN 0.440 nan 8.300 nan 0.000 0.586 42 c N 0.566 118.519 118.600 -1.079 0.000 3.307 42 c HA 0.753 5.323 4.570 -0.000 0.000 0.333 42 c C 0.702 174.500 174.090 -0.486 0.000 1.291 42 c CA -0.581 55.379 56.329 -0.615 0.000 1.273 42 c CB 1.133 43.327 42.510 -0.528 0.000 1.580 42 c HN 0.695 nan 8.230 nan 0.000 0.481 43 G N -0.078 108.659 108.800 -0.104 0.000 2.583 43 G HA2 0.853 4.813 3.960 -0.000 0.000 0.280 43 G HA3 0.853 4.813 3.960 -0.000 0.000 0.280 43 G C -0.177 174.704 174.900 -0.030 0.000 1.376 43 G CA 0.140 45.278 45.100 0.062 0.000 1.043 43 G HN 1.545 nan 8.290 nan 0.000 0.538 44 G N -2.196 106.624 108.800 0.033 0.000 2.349 44 G HA2 0.509 4.469 3.960 -0.000 0.000 0.294 44 G HA3 0.509 4.469 3.960 -0.000 0.000 0.294 44 G C -1.400 173.547 174.900 0.077 0.000 1.380 44 G CA -0.217 44.897 45.100 0.022 0.000 0.811 44 G HN 0.954 nan 8.290 nan 0.000 0.519 45 S N -0.787 114.964 115.700 0.084 0.000 2.521 45 S HA 0.580 5.050 4.470 -0.000 0.000 0.295 45 S C -0.864 173.809 174.600 0.121 0.000 1.098 45 S CA -0.530 57.753 58.200 0.139 0.000 0.999 45 S CB 1.815 65.079 63.200 0.106 0.000 1.034 45 S HN 0.781 nan 8.310 nan 0.000 0.483 46 L N 4.401 125.715 121.223 0.153 0.000 2.315 46 L HA 0.431 4.771 4.340 -0.000 0.000 0.283 46 L C 0.620 177.554 176.870 0.107 0.000 1.089 46 L CA 0.174 55.091 54.840 0.128 0.000 0.833 46 L CB 0.054 42.190 42.059 0.128 0.000 1.170 46 L HN 0.816 nan 8.230 nan 0.000 0.442 47 I N 1.093 121.721 120.570 0.097 0.000 3.854 47 I HA 0.400 4.570 4.170 -0.000 0.000 0.312 47 I C -0.118 176.037 176.117 0.063 0.000 1.273 47 I CA -0.168 61.166 61.300 0.057 0.000 1.298 47 I CB -0.067 37.953 38.000 0.033 0.000 1.071 47 I HN 0.681 nan 8.210 nan 0.000 0.428 48 N N -0.220 118.545 118.700 0.108 0.000 3.046 48 N HA 0.050 4.790 4.740 -0.000 0.000 0.243 48 N C -0.030 175.555 175.510 0.126 0.000 1.452 48 N CA -0.120 52.992 53.050 0.104 0.000 0.882 48 N CB 0.313 38.862 38.487 0.103 0.000 1.425 48 N HN -0.011 nan 8.380 nan 0.000 0.517 49 D N -1.170 119.289 120.400 0.100 0.000 2.354 49 D HA -0.222 4.418 4.640 -0.000 0.000 0.216 49 D C 0.646 176.985 176.300 0.066 0.000 0.970 49 D CA 1.448 55.494 54.000 0.076 0.000 0.905 49 D CB 0.135 40.969 40.800 0.057 0.000 0.903 49 D HN 0.732 nan 8.370 nan 0.000 0.508 50 Q N -1.945 117.920 119.800 0.107 0.000 2.140 50 Q HA 0.225 4.565 4.340 -0.000 0.000 0.227 50 Q C -1.113 174.800 176.000 -0.145 0.000 0.798 50 Q CA -0.474 55.318 55.803 -0.019 0.000 0.987 50 Q CB 0.558 29.285 28.738 -0.018 0.000 1.161 50 Q HN 0.162 nan 8.270 nan 0.000 0.480 51 W N -0.420 120.874 121.300 -0.009 0.000 3.022 51 W HA 0.614 5.274 4.660 -0.000 0.000 0.335 51 W C -1.146 175.368 176.519 -0.008 0.000 1.133 51 W CA -0.668 56.666 57.345 -0.017 0.000 1.219 51 W CB 1.689 31.129 29.460 -0.034 0.000 1.409 51 W HN -0.335 nan 8.180 nan 0.000 0.507 52 V N 3.377 123.434 119.914 0.239 0.000 2.604 52 V HA 0.585 4.705 4.120 -0.000 0.000 0.305 52 V C -0.920 175.264 176.094 0.150 0.000 1.043 52 V CA -1.146 61.240 62.300 0.142 0.000 0.888 52 V CB 1.939 33.801 31.823 0.065 0.000 0.995 52 V HN 0.331 nan 8.190 nan 0.000 0.429 53 V N 4.249 124.226 119.914 0.105 0.000 2.547 53 V HA 0.906 5.026 4.120 -0.000 0.000 0.299 53 V C -0.076 176.044 176.094 0.043 0.000 1.040 53 V CA 0.506 62.858 62.300 0.087 0.000 0.913 53 V CB 1.988 33.852 31.823 0.069 0.000 0.992 53 V HN 1.045 nan 8.190 nan 0.000 0.449 54 S N 4.012 119.724 115.700 0.020 0.000 2.843 54 S HA 0.859 5.329 4.470 -0.000 0.000 0.301 54 S C -0.678 173.875 174.600 -0.078 0.000 1.206 54 S CA -0.023 58.156 58.200 -0.035 0.000 0.875 54 S CB 1.471 64.637 63.200 -0.056 0.000 1.248 54 S HN 1.585 nan 8.310 nan 0.000 0.555 55 A N 0.644 123.370 122.820 -0.157 0.000 2.301 55 A HA 0.754 5.074 4.320 -0.000 0.000 0.312 55 A C 1.120 178.514 177.584 -0.317 0.000 1.182 55 A CA 0.151 52.037 52.037 -0.252 0.000 0.826 55 A CB 0.531 19.291 19.000 -0.399 0.000 1.134 55 A HN 1.374 nan 8.150 nan 0.000 0.501 56 A N 1.257 123.817 122.820 -0.433 0.000 2.019 56 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 56 A C 1.670 178.955 177.584 -0.500 0.000 1.164 56 A CA 1.720 53.387 52.037 -0.616 0.000 0.644 56 A CB -0.963 17.246 19.000 -1.318 0.000 0.805 56 A HN 1.059 nan 8.150 nan 0.000 0.449 57 H N -2.549 116.332 119.070 -0.316 0.000 2.563 57 H HA 0.029 4.585 4.556 -0.000 0.000 0.272 57 H C 1.110 176.507 175.328 0.115 0.000 1.005 57 H CA 1.033 57.104 56.048 0.038 0.000 1.171 57 H CB -0.586 29.283 29.762 0.179 0.000 1.351 57 H HN 0.399 nan 8.280 nan 0.000 0.602 58 c N 1.196 119.750 118.600 -0.076 0.000 2.673 58 c HA 0.078 4.648 4.570 -0.000 0.000 0.274 58 c C 0.783 175.009 174.090 0.227 0.000 1.276 58 c CA -0.743 55.666 56.329 0.133 0.000 1.701 58 c CB -2.328 40.175 42.510 -0.013 0.000 1.836 58 c HN 0.565 nan 8.230 nan 0.000 0.596 59 Y N 3.049 123.382 120.300 0.055 0.000 2.811 59 Y HA 0.194 4.744 4.550 0.000 0.000 0.334 59 Y C 0.382 176.294 175.900 0.020 0.000 1.247 59 Y CA 1.040 59.168 58.100 0.047 0.000 1.526 59 Y CB 0.122 38.597 38.460 0.025 0.000 1.284 59 Y HN 0.257 nan 8.280 nan 0.000 0.586 60 K N 2.590 122.427 120.400 -0.939 0.000 2.532 60 K HA 0.226 4.546 4.320 -0.000 0.000 0.265 60 K C 0.430 176.464 176.600 -0.943 0.000 0.948 60 K CA -0.149 55.650 56.287 -0.815 0.000 0.842 60 K CB 2.100 34.285 32.500 -0.525 0.000 1.392 60 K HN 0.628 nan 8.250 nan 0.000 0.436 61 S N 0.801 116.175 115.700 -0.544 0.000 2.461 61 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 61 S C 0.515 175.012 174.600 -0.172 0.000 1.005 61 S CA 0.316 58.356 58.200 -0.267 0.000 0.942 61 S CB -0.009 63.154 63.200 -0.062 0.000 0.776 61 S HN 0.450 nan 8.310 nan 0.000 0.514 62 R N 0.418 120.810 120.500 -0.180 0.000 2.439 62 R HA 0.702 5.042 4.340 -0.000 0.000 0.310 62 R C -1.372 174.860 176.300 -0.113 0.000 0.955 62 R CA -0.251 55.779 56.100 -0.117 0.000 0.853 62 R CB 1.585 31.829 30.300 -0.094 0.000 1.171 62 R HN 0.265 nan 8.270 nan 0.000 0.449 63 I N 1.753 122.279 120.570 -0.074 0.000 2.582 63 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 63 I C -0.326 175.761 176.117 -0.050 0.000 1.066 63 I CA -0.790 60.493 61.300 -0.029 0.000 1.053 63 I CB 2.465 40.462 38.000 -0.005 0.000 1.241 63 I HN 0.517 nan 8.210 nan 0.000 0.421 67 R N 3.990 124.357 120.500 -0.222 0.000 2.360 67 R HA 0.805 5.145 4.340 -0.000 0.000 0.318 67 R C -1.434 174.816 176.300 -0.083 0.000 0.950 67 R CA -0.623 55.316 56.100 -0.268 0.000 0.837 67 R CB 1.817 31.787 30.300 -0.550 0.000 1.165 67 R HN 0.510 nan 8.270 nan 0.000 0.458 68 L N 0.755 121.989 121.223 0.018 0.000 2.334 68 L HA 0.570 4.910 4.340 -0.000 0.000 0.273 68 L C 1.130 178.057 176.870 0.094 0.000 1.013 68 L CA -0.158 54.720 54.840 0.063 0.000 0.816 68 L CB 1.951 44.047 42.059 0.063 0.000 1.278 68 L HN 0.855 nan 8.230 nan 0.000 0.431 69 G N 0.052 108.910 108.800 0.097 0.000 2.160 69 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 69 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 69 G C 0.047 175.027 174.900 0.134 0.000 1.022 69 G CA -0.446 44.714 45.100 0.099 0.000 0.741 69 G HN 0.487 nan 8.290 nan 0.000 0.508 70 E N -1.000 119.304 120.200 0.174 0.000 2.301 70 E HA 0.489 4.839 4.350 -0.000 0.000 0.275 70 E C 0.796 177.630 176.600 0.390 0.000 1.030 70 E CA -0.448 56.074 56.400 0.203 0.000 0.852 70 E CB 1.549 31.267 29.700 0.030 0.000 1.060 70 E HN 0.448 nan 8.360 nan 0.000 0.401 71 H N 2.519 121.721 119.070 0.220 0.000 2.179 71 H HA 0.163 4.719 4.556 -0.000 0.000 0.246 71 H C -0.089 175.421 175.328 0.303 0.000 0.904 71 H CA 0.383 56.577 56.048 0.244 0.000 1.113 71 H CB 0.601 30.434 29.762 0.118 0.000 1.396 71 H HN 0.464 nan 8.280 nan 0.000 0.484 72 N N 0.464 119.243 118.700 0.131 0.000 2.469 72 N HA 0.128 4.868 4.740 -0.000 0.000 0.253 72 N C 0.291 175.770 175.510 -0.051 0.000 0.970 72 N CA -0.139 52.923 53.050 0.020 0.000 0.940 72 N CB 0.742 39.243 38.487 0.024 0.000 1.128 72 N HN 0.222 nan 8.380 nan 0.000 0.503 73 I N 3.584 124.026 120.570 -0.213 0.000 2.756 73 I HA -0.082 4.088 4.170 -0.000 0.000 0.262 73 I C 0.845 176.835 176.117 -0.212 0.000 1.225 73 I CA 0.858 61.905 61.300 -0.421 0.000 1.472 73 I CB -0.014 37.420 38.000 -0.944 0.000 1.094 73 I HN 0.632 nan 8.210 nan 0.000 0.454 74 N N -0.696 117.938 118.700 -0.111 0.000 2.203 74 N HA 0.207 4.947 4.740 -0.000 0.000 0.207 74 N C -0.698 174.805 175.510 -0.012 0.000 1.130 74 N CA 0.211 53.231 53.050 -0.051 0.000 0.861 74 N CB 1.361 39.826 38.487 -0.036 0.000 1.005 74 N HN 0.029 nan 8.380 nan 0.000 0.507 75 V N 1.646 121.560 119.914 -0.000 0.000 2.638 75 V HA 0.276 4.395 4.120 -0.000 0.000 0.306 75 V C -0.582 175.534 176.094 0.036 0.000 1.052 75 V CA -1.039 61.272 62.300 0.020 0.000 0.885 75 V CB 2.875 34.712 31.823 0.023 0.000 0.999 75 V HN -0.029 nan 8.190 nan 0.000 0.424 76 L N 4.246 125.491 121.223 0.035 0.000 2.385 76 L HA 0.350 4.690 4.340 -0.000 0.000 0.281 76 L C 0.993 177.880 176.870 0.027 0.000 1.106 76 L CA 0.899 55.760 54.840 0.035 0.000 0.856 76 L CB 0.526 42.585 42.059 0.000 0.000 1.186 76 L HN 0.761 nan 8.230 nan 0.000 0.453 77 E N 3.548 123.773 120.200 0.042 0.000 2.415 77 E HA 0.239 4.589 4.350 -0.000 0.000 0.197 77 E C 1.295 177.909 176.600 0.024 0.000 1.007 77 E CA 0.567 56.992 56.400 0.042 0.000 0.890 77 E CB 0.206 29.948 29.700 0.070 0.000 0.891 77 E HN 1.032 nan 8.360 nan 0.000 0.496 78 G N 1.316 110.123 108.800 0.012 0.000 2.175 78 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 78 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 78 G C 0.741 175.643 174.900 0.004 0.000 0.982 78 G CA 0.273 45.369 45.100 -0.008 0.000 0.641 78 G HN 0.166 nan 8.290 nan 0.000 0.527 79 N N 0.481 119.198 118.700 0.029 0.000 2.254 79 N HA 0.157 4.897 4.740 -0.000 0.000 0.190 79 N C 0.421 175.966 175.510 0.058 0.000 1.107 79 N CA 0.492 53.565 53.050 0.038 0.000 0.869 79 N CB 0.454 38.968 38.487 0.046 0.000 0.983 79 N HN 0.637 nan 8.380 nan 0.000 0.487 80 E N 0.705 120.953 120.200 0.080 0.000 2.319 80 E HA 0.267 4.617 4.350 -0.000 0.000 0.268 80 E C -0.223 176.461 176.600 0.139 0.000 1.050 80 E CA -0.064 56.428 56.400 0.155 0.000 0.878 80 E CB 1.076 30.960 29.700 0.308 0.000 1.066 80 E HN 0.038 nan 8.360 nan 0.000 0.406 81 Q N 1.171 121.094 119.800 0.205 0.000 2.353 81 Q HA 0.490 4.830 4.340 -0.000 0.000 0.268 81 Q C -1.205 175.012 176.000 0.362 0.000 1.045 81 Q CA -0.740 55.171 55.803 0.180 0.000 0.811 81 Q CB 1.577 30.375 28.738 0.099 0.000 1.305 81 Q HN 0.354 nan 8.270 nan 0.000 0.447 82 F N 1.440 121.377 119.950 -0.022 0.000 2.477 82 F HA 0.517 5.044 4.527 0.000 0.000 0.335 82 F C -0.426 175.356 175.800 -0.031 0.000 1.130 82 F CA -1.161 56.821 58.000 -0.030 0.000 0.948 82 F CB 1.666 40.647 39.000 -0.031 0.000 1.154 82 F HN 0.174 nan 8.300 nan 0.000 0.439 83 V N 3.356 123.331 119.914 0.101 0.000 2.638 83 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 83 V C -0.354 175.737 176.094 -0.006 0.000 1.052 83 V CA -1.108 61.214 62.300 0.037 0.000 0.885 83 V CB 2.060 33.888 31.823 0.009 0.000 0.999 83 V HN 0.521 nan 8.190 nan 0.000 0.424 84 N N 2.250 120.942 118.700 -0.014 0.000 2.530 84 N HA 0.559 5.299 4.740 -0.000 0.000 0.277 84 N C 0.124 175.597 175.510 -0.062 0.000 1.168 84 N CA -0.123 52.906 53.050 -0.035 0.000 0.979 84 N CB 1.476 39.947 38.487 -0.026 0.000 1.141 84 N HN 0.959 nan 8.380 nan 0.000 0.459 85 A N 0.845 123.623 122.820 -0.070 0.000 2.404 85 A HA 0.492 4.812 4.320 -0.000 0.000 0.273 85 A C 1.025 178.553 177.584 -0.094 0.000 1.144 85 A CA -0.114 51.868 52.037 -0.092 0.000 0.806 85 A CB -0.063 18.891 19.000 -0.076 0.000 1.080 85 A HN 0.756 nan 8.150 nan 0.000 0.509 86 A N 3.320 126.063 122.820 -0.128 0.000 1.935 86 A HA 0.199 4.519 4.320 -0.000 0.000 0.214 86 A C 0.975 178.498 177.584 -0.101 0.000 1.178 86 A CA 1.036 53.006 52.037 -0.112 0.000 0.640 86 A CB 0.066 18.984 19.000 -0.137 0.000 0.825 86 A HN 0.715 nan 8.150 nan 0.000 0.447 87 K N -0.700 119.618 120.400 -0.136 0.000 2.464 87 K HA 0.696 5.016 4.320 -0.000 0.000 0.253 87 K C -1.763 174.822 176.600 -0.026 0.000 0.933 87 K CA -0.275 55.972 56.287 -0.067 0.000 0.801 87 K CB 2.408 34.865 32.500 -0.072 0.000 1.271 87 K HN 0.180 nan 8.250 nan 0.000 0.430 88 I N 3.784 124.395 120.570 0.068 0.000 2.447 88 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 88 I C -0.889 175.342 176.117 0.190 0.000 1.023 88 I CA -0.665 60.712 61.300 0.129 0.000 1.083 88 I CB 1.511 39.600 38.000 0.148 0.000 1.245 88 I HN 0.410 nan 8.210 nan 0.000 0.434 89 I N 6.497 127.200 120.570 0.221 0.000 2.448 89 I HA 0.332 4.502 4.170 -0.000 0.000 0.281 89 I C -0.163 176.131 176.117 0.296 0.000 1.027 89 I CA -0.645 60.800 61.300 0.242 0.000 1.111 89 I CB 1.221 39.372 38.000 0.250 0.000 1.236 89 I HN 0.434 nan 8.210 nan 0.000 0.452 90 K N 3.884 124.415 120.400 0.217 0.000 2.154 90 K HA 0.232 4.552 4.320 -0.000 0.000 0.264 90 K C 0.224 176.945 176.600 0.202 0.000 1.008 90 K CA -0.717 55.669 56.287 0.165 0.000 0.937 90 K CB 0.657 33.185 32.500 0.048 0.000 1.002 90 K HN 0.496 nan 8.250 nan 0.000 0.469 91 H N 4.312 123.335 119.070 -0.080 0.000 3.001 91 H HA -0.022 4.534 4.556 -0.000 0.000 0.334 91 H C -1.604 173.659 175.328 -0.109 0.000 1.034 91 H CA -0.860 54.937 56.048 -0.419 0.000 1.420 91 H CB 1.024 30.381 29.762 -0.676 0.000 1.405 91 H HN 0.414 nan 8.280 nan 0.000 0.593 92 P HA -0.088 nan 4.420 nan 0.000 0.225 92 P C -0.139 177.193 177.300 0.054 0.000 1.148 92 P CA 1.157 64.210 63.100 -0.078 0.000 0.779 92 P CB 0.332 31.967 31.700 -0.108 0.000 0.780 93 N N -1.169 117.665 118.700 0.223 0.000 2.275 93 N HA 0.104 4.844 4.740 -0.000 0.000 0.236 93 N C -0.243 175.376 175.510 0.182 0.000 1.154 93 N CA -0.583 52.583 53.050 0.194 0.000 0.866 93 N CB -0.168 38.438 38.487 0.199 0.000 1.093 93 N HN -0.002 nan 8.380 nan 0.000 0.515 94 F N 2.374 122.358 119.950 0.057 0.000 2.578 94 F HA 0.086 4.613 4.527 0.000 0.000 0.376 94 F C 0.292 176.086 175.800 -0.009 0.000 1.085 94 F CA -0.648 57.353 58.000 0.002 0.000 1.260 94 F CB 0.413 39.416 39.000 0.005 0.000 1.095 94 F HN 0.019 nan 8.300 nan 0.000 0.573 95 D N 6.209 126.233 120.400 -0.626 0.000 2.303 95 D HA 0.222 4.862 4.640 -0.000 0.000 0.236 95 D C 0.820 176.511 176.300 -1.015 0.000 1.068 95 D CA -0.381 53.235 54.000 -0.641 0.000 0.830 95 D CB 1.138 41.754 40.800 -0.308 0.000 1.109 95 D HN 0.728 nan 8.370 nan 0.000 0.496 96 R N 2.345 122.320 120.500 -0.874 0.000 2.189 96 R HA -0.100 4.240 4.340 -0.000 0.000 0.223 96 R C 1.949 178.064 176.300 -0.308 0.000 1.092 96 R CA 1.589 57.341 56.100 -0.580 0.000 0.989 96 R CB 0.165 30.295 30.300 -0.283 0.000 0.876 96 R HN 0.397 nan 8.270 nan 0.000 0.457 97 K N 0.187 120.415 120.400 -0.286 0.000 2.244 97 K HA 0.008 4.328 4.320 -0.000 0.000 0.200 97 K C 1.832 178.283 176.600 -0.250 0.000 1.052 97 K CA 1.130 57.286 56.287 -0.219 0.000 0.980 97 K CB -0.446 31.954 32.500 -0.167 0.000 0.838 97 K HN 0.352 nan 8.250 nan 0.000 0.481 98 T N -1.978 112.425 114.554 -0.252 0.000 3.037 98 T HA 0.242 4.592 4.350 -0.000 0.000 0.251 98 T C 0.966 175.494 174.700 -0.287 0.000 1.079 98 T CA 0.663 62.613 62.100 -0.251 0.000 1.067 98 T CB -0.338 68.434 68.868 -0.159 0.000 0.948 98 T HN 0.561 nan 8.240 nan 0.000 0.496 99 L N 0.163 121.251 121.223 -0.224 0.000 4.291 99 L HA -0.156 4.184 4.340 -0.000 0.000 0.413 99 L C 0.089 177.025 176.870 0.110 0.000 1.162 99 L CA 0.107 54.930 54.840 -0.029 0.000 0.961 99 L CB -2.551 39.401 42.059 -0.179 0.000 2.095 99 L HN 0.362 nan 8.230 nan 0.000 0.838 100 N N 1.747 120.462 118.700 0.024 0.000 2.497 100 N HA 0.215 4.955 4.740 -0.000 0.000 0.268 100 N C 0.563 176.146 175.510 0.121 0.000 1.171 100 N CA 0.890 53.981 53.050 0.067 0.000 0.948 100 N CB 0.217 38.707 38.487 0.006 0.000 1.069 100 N HN 0.300 nan 8.380 nan 0.000 0.460 101 N N 0.580 119.341 118.700 0.101 0.000 2.780 101 N HA -0.217 4.523 4.740 -0.000 0.000 0.247 101 N C -1.623 173.880 175.510 -0.012 0.000 1.076 101 N CA 0.432 53.451 53.050 -0.052 0.000 0.688 101 N CB -0.955 37.407 38.487 -0.208 0.000 0.957 101 N HN 0.595 nan 8.380 nan 0.000 0.551 102 D N 1.341 121.771 120.400 0.051 0.000 2.517 102 D HA 0.439 5.079 4.640 -0.000 0.000 0.220 102 D C -0.484 175.689 176.300 -0.211 0.000 1.158 102 D CA 0.033 54.020 54.000 -0.021 0.000 0.992 102 D CB 0.110 41.042 40.800 0.220 0.000 1.058 102 D HN 0.458 nan 8.370 nan 0.000 0.516 103 I N 2.253 122.632 120.570 -0.318 0.000 2.752 103 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 103 I C -1.899 174.155 176.117 -0.106 0.000 1.219 103 I CA -0.922 60.230 61.300 -0.247 0.000 1.030 103 I CB 1.803 39.538 38.000 -0.442 0.000 1.259 103 I HN 0.215 nan 8.210 nan 0.000 0.423 104 M N 7.636 127.257 119.600 0.035 0.000 2.421 104 M HA 0.533 5.013 4.480 -0.000 0.000 0.287 104 M C -2.305 174.119 176.300 0.206 0.000 1.183 104 M CA -0.570 54.817 55.300 0.145 0.000 0.916 104 M CB 2.210 34.830 32.600 0.033 0.000 1.701 104 M HN 0.525 nan 8.290 nan 0.000 0.470 105 L N 4.998 126.387 121.223 0.276 0.000 2.325 105 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 105 L C -1.128 175.912 176.870 0.283 0.000 1.023 105 L CA -0.755 54.250 54.840 0.275 0.000 0.811 105 L CB 2.103 44.294 42.059 0.220 0.000 1.249 105 L HN 0.699 nan 8.230 nan 0.000 0.431 106 I N 3.119 123.837 120.570 0.246 0.000 2.436 106 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 106 I C -0.333 175.673 176.117 -0.185 0.000 1.010 106 I CA -0.540 60.790 61.300 0.049 0.000 1.098 106 I CB 1.993 39.998 38.000 0.010 0.000 1.266 106 I HN 0.464 nan 8.210 nan 0.000 0.434 107 K N 6.103 126.171 120.400 -0.552 0.000 2.211 107 K HA 0.448 4.768 4.320 -0.000 0.000 0.275 107 K C -0.909 175.373 176.600 -0.530 0.000 1.024 107 K CA -0.750 54.892 56.287 -1.075 0.000 0.887 107 K CB 0.936 32.634 32.500 -1.336 0.000 1.084 107 K HN 0.356 nan 8.250 nan 0.000 0.463 108 L N 2.934 123.898 121.223 -0.431 0.000 2.439 108 L HA 0.068 4.408 4.340 -0.000 0.000 0.269 108 L C 1.385 178.137 176.870 -0.197 0.000 1.179 108 L CA 0.750 55.452 54.840 -0.230 0.000 0.828 108 L CB 1.362 43.326 42.059 -0.157 0.000 1.106 108 L HN 0.768 nan 8.230 nan 0.000 0.467 109 S N 0.152 115.776 115.700 -0.127 0.000 2.400 109 S HA -0.065 4.405 4.470 -0.000 0.000 0.232 109 S C 0.536 175.088 174.600 -0.081 0.000 1.025 109 S CA 1.287 59.429 58.200 -0.097 0.000 0.993 109 S CB -0.143 63.019 63.200 -0.062 0.000 0.808 109 S HN 0.818 nan 8.310 nan 0.000 0.478 110 S N 0.171 115.829 115.700 -0.069 0.000 2.588 110 S HA 0.582 5.052 4.470 -0.000 0.000 0.275 110 S C -3.333 171.241 174.600 -0.044 0.000 1.130 110 S CA -1.744 56.427 58.200 -0.048 0.000 0.855 110 S CB 1.844 65.027 63.200 -0.028 0.000 1.116 110 S HN -0.032 nan 8.310 nan 0.000 0.472 111 P HA 0.270 nan 4.420 nan 0.000 0.271 111 P C 0.237 177.537 177.300 0.001 0.000 1.218 111 P CA -0.349 62.745 63.100 -0.011 0.000 0.780 111 P CB 0.596 32.299 31.700 0.006 0.000 0.901 112 V N -0.503 119.418 119.914 0.012 0.000 3.170 112 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 112 V C 0.487 176.595 176.094 0.024 0.000 1.071 112 V CA -0.725 61.587 62.300 0.021 0.000 1.063 112 V CB 0.460 32.302 31.823 0.031 0.000 1.123 112 V HN 0.345 nan 8.190 nan 0.000 0.464 113 K N 2.470 122.885 120.400 0.025 0.000 2.250 113 K HA 0.436 4.756 4.320 -0.000 0.000 0.280 113 K C -0.683 175.934 176.600 0.028 0.000 1.098 113 K CA -0.254 56.046 56.287 0.022 0.000 0.916 113 K CB 0.248 32.758 32.500 0.017 0.000 1.209 113 K HN 0.745 nan 8.250 nan 0.000 0.461 114 L N 4.381 125.622 121.223 0.030 0.000 2.426 114 L HA 0.067 4.407 4.340 -0.000 0.000 0.271 114 L C 0.613 177.501 176.870 0.029 0.000 1.169 114 L CA 0.152 55.013 54.840 0.034 0.000 0.836 114 L CB 0.264 42.345 42.059 0.037 0.000 1.112 114 L HN 0.812 nan 8.230 nan 0.000 0.465 115 N N 1.037 119.755 118.700 0.030 0.000 3.496 115 N HA 0.295 5.035 4.740 -0.000 0.000 0.331 115 N C 0.214 175.738 175.510 0.023 0.000 1.532 115 N CA -0.172 52.892 53.050 0.024 0.000 0.863 115 N CB 0.373 38.872 38.487 0.020 0.000 1.927 115 N HN 0.295 nan 8.380 nan 0.000 0.529 116 A N -0.242 122.589 122.820 0.017 0.000 1.896 116 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 116 A C 1.685 179.276 177.584 0.012 0.000 1.206 116 A CA 1.951 53.996 52.037 0.013 0.000 0.647 116 A CB -0.786 18.218 19.000 0.006 0.000 0.828 116 A HN 0.571 nan 8.150 nan 0.000 0.455 117 R N -1.367 119.141 120.500 0.014 0.000 2.280 117 R HA 0.213 4.553 4.340 -0.000 0.000 0.195 117 R C -0.381 175.932 176.300 0.022 0.000 0.935 117 R CA 0.341 56.449 56.100 0.012 0.000 1.033 117 R CB -0.361 29.951 30.300 0.020 0.000 0.964 117 R HN 0.332 nan 8.270 nan 0.000 0.489 118 V N 1.403 121.337 119.914 0.034 0.000 2.349 118 V HA 0.678 4.798 4.120 -0.000 0.000 0.284 118 V C -0.327 175.801 176.094 0.057 0.000 1.014 118 V CA -0.805 61.523 62.300 0.047 0.000 0.826 118 V CB 1.320 33.172 31.823 0.049 0.000 1.009 118 V HN 0.265 nan 8.190 nan 0.000 0.431 119 A N 3.376 126.243 122.820 0.078 0.000 2.594 119 A HA 0.873 5.193 4.320 -0.000 0.000 0.291 119 A C -0.327 177.344 177.584 0.145 0.000 1.105 119 A CA -0.572 51.523 52.037 0.098 0.000 0.694 119 A CB 1.961 21.021 19.000 0.100 0.000 1.291 119 A HN 0.496 nan 8.150 nan 0.000 0.410 120 T N 0.098 114.722 114.554 0.117 0.000 2.899 120 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 120 T C -0.546 174.198 174.700 0.072 0.000 1.004 120 T CA -0.008 62.152 62.100 0.100 0.000 1.043 120 T CB 1.116 70.022 68.868 0.063 0.000 1.013 120 T HN 1.165 nan 8.240 nan 0.000 0.518 121 V N 2.073 121.972 119.914 -0.025 0.000 2.555 121 V HA 0.789 4.909 4.120 -0.000 0.000 0.302 121 V C -0.097 175.916 176.094 -0.136 0.000 1.038 121 V CA -0.858 61.313 62.300 -0.214 0.000 0.887 121 V CB 1.321 32.767 31.823 -0.629 0.000 0.991 121 V HN 1.086 nan 8.190 nan 0.000 0.434 122 A N 6.582 129.328 122.820 -0.124 0.000 2.407 122 A HA 0.613 4.933 4.320 -0.000 0.000 0.248 122 A C -0.145 177.390 177.584 -0.081 0.000 1.082 122 A CA -0.321 51.669 52.037 -0.079 0.000 0.785 122 A CB 0.148 19.111 19.000 -0.060 0.000 1.020 122 A HN 0.914 nan 8.150 nan 0.000 0.489 123 L N 2.869 124.061 121.223 -0.052 0.000 2.439 123 L HA 0.331 4.671 4.340 -0.000 0.000 0.261 123 L C -1.710 175.143 176.870 -0.028 0.000 1.153 123 L CA -1.738 53.080 54.840 -0.036 0.000 0.808 123 L CB 0.794 42.841 42.059 -0.021 0.000 1.126 123 L HN 0.537 nan 8.230 nan 0.000 0.460 124 P HA 0.136 nan 4.420 nan 0.000 0.278 124 P C -0.607 176.688 177.300 -0.009 0.000 1.238 124 P CA -0.339 62.753 63.100 -0.014 0.000 0.794 124 P CB 1.234 32.931 31.700 -0.005 0.000 0.955 128 c N 2.452 121.050 118.600 -0.003 0.000 2.585 128 c HA 0.790 5.360 4.570 -0.000 0.000 0.406 128 c C 1.396 175.485 174.090 -0.002 0.000 1.312 128 c CA 0.140 56.469 56.329 -0.000 0.000 1.924 128 c CB -0.607 41.902 42.510 -0.002 0.000 2.578 128 c HN 1.041 nan 8.230 nan 0.000 0.580 129 A N 6.638 129.457 122.820 -0.002 0.000 2.440 129 A HA 0.550 4.870 4.320 -0.000 0.000 0.251 129 A C -1.219 176.364 177.584 -0.003 0.000 1.089 129 A CA -0.563 51.471 52.037 -0.005 0.000 0.779 129 A CB -0.188 18.808 19.000 -0.008 0.000 1.022 129 A HN 0.811 nan 8.150 nan 0.000 0.492 133 G N 0.410 109.201 108.800 -0.015 0.000 2.217 133 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.246 133 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.246 133 G C 0.481 175.377 174.900 -0.006 0.000 0.990 133 G CA 0.641 45.735 45.100 -0.009 0.000 0.627 133 G HN 1.744 nan 8.290 nan 0.000 0.522 134 T N 3.102 117.652 114.554 -0.008 0.000 2.870 134 T HA 0.443 4.793 4.350 -0.000 0.000 0.300 134 T C 0.365 175.062 174.700 -0.005 0.000 0.989 134 T CA 0.045 62.142 62.100 -0.005 0.000 1.139 134 T CB 1.373 70.236 68.868 -0.007 0.000 0.920 134 T HN 0.274 nan 8.240 nan 0.000 0.537 135 Q N 1.375 121.178 119.800 0.006 0.000 2.327 135 Q HA 0.333 4.673 4.340 -0.000 0.000 0.254 135 Q C -0.481 175.525 176.000 0.009 0.000 0.952 135 Q CA -0.006 55.806 55.803 0.015 0.000 0.884 135 Q CB 1.018 29.778 28.738 0.035 0.000 1.224 135 Q HN 0.744 nan 8.270 nan 0.000 0.422 136 c N 2.065 120.670 118.600 0.008 0.000 2.994 136 c HA 0.576 5.145 4.570 -0.000 0.000 0.304 136 c C -0.629 173.470 174.090 0.015 0.000 1.273 136 c CA -0.915 55.411 56.329 -0.005 0.000 1.537 136 c CB 1.521 44.008 42.510 -0.037 0.000 2.001 136 c HN 0.760 nan 8.230 nan 0.000 0.471 137 L N 2.703 123.932 121.223 0.009 0.000 2.287 137 L HA 0.768 5.108 4.340 -0.000 0.000 0.287 137 L C -0.952 175.903 176.870 -0.025 0.000 1.022 137 L CA 0.135 54.989 54.840 0.022 0.000 0.814 137 L CB 0.429 42.522 42.059 0.056 0.000 1.217 137 L HN 0.555 nan 8.230 nan 0.000 0.420 138 I N 4.064 124.603 120.570 -0.050 0.000 2.493 138 I HA 0.694 4.864 4.170 -0.000 0.000 0.298 138 I C -0.147 175.900 176.117 -0.116 0.000 0.998 138 I CA 0.072 61.318 61.300 -0.090 0.000 1.137 138 I CB 2.113 40.072 38.000 -0.069 0.000 1.310 138 I HN 0.727 nan 8.210 nan 0.000 0.445 139 S N 2.595 118.214 115.700 -0.134 0.000 2.564 139 S HA 1.014 5.484 4.470 -0.000 0.000 0.274 139 S C -0.524 173.939 174.600 -0.227 0.000 1.124 139 S CA -0.696 57.369 58.200 -0.225 0.000 0.869 139 S CB 2.126 65.163 63.200 -0.271 0.000 1.105 139 S HN 1.165 nan 8.310 nan 0.000 0.472 140 G N -0.203 108.392 108.800 -0.342 0.000 2.338 140 G HA2 0.422 4.382 3.960 -0.000 0.000 0.295 140 G HA3 0.422 4.382 3.960 -0.000 0.000 0.295 140 G C -1.418 173.259 174.900 -0.372 0.000 1.461 140 G CA -0.814 44.121 45.100 -0.275 0.000 0.817 140 G HN 0.639 nan 8.290 nan 0.000 0.556 141 W N 1.365 122.607 121.300 -0.096 0.000 3.151 141 W HA 0.399 5.059 4.660 -0.000 0.000 0.424 141 W C 0.990 177.477 176.519 -0.054 0.000 1.012 141 W CA -0.174 57.063 57.345 -0.179 0.000 2.018 141 W CB 0.830 30.000 29.460 -0.484 0.000 1.087 141 W HN 0.785 nan 8.180 nan 0.000 0.740 142 G N 1.123 110.032 108.800 0.181 0.000 2.621 142 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.271 142 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.271 142 G C -0.031 174.943 174.900 0.123 0.000 1.236 142 G CA -0.463 44.748 45.100 0.187 0.000 0.958 142 G HN -0.014 nan 8.290 nan 0.000 0.512 143 N N -1.142 117.629 118.700 0.119 0.000 2.412 143 N HA 0.012 4.752 4.740 -0.000 0.000 0.254 143 N C 1.150 176.700 175.510 0.067 0.000 1.232 143 N CA 0.441 53.544 53.050 0.088 0.000 0.880 143 N CB 0.959 39.498 38.487 0.087 0.000 1.076 143 N HN 0.212 nan 8.380 nan 0.000 0.458 144 T N 2.837 117.422 114.554 0.052 0.000 3.060 144 T HA 0.256 4.606 4.350 -0.000 0.000 0.249 144 T C 0.134 174.857 174.700 0.039 0.000 1.079 144 T CA 0.104 62.227 62.100 0.038 0.000 1.013 144 T CB -0.086 68.800 68.868 0.029 0.000 0.975 144 T HN 0.332 nan 8.240 nan 0.000 0.518 145 L N 0.354 121.603 121.223 0.044 0.000 2.346 145 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 145 L C 1.279 178.177 176.870 0.048 0.000 1.007 145 L CA -0.526 54.339 54.840 0.041 0.000 0.818 145 L CB 1.834 43.915 42.059 0.036 0.000 1.284 145 L HN -0.089 nan 8.230 nan 0.000 0.424 146 S N 0.290 116.017 115.700 0.045 0.000 2.461 146 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 146 S C 0.639 175.268 174.600 0.048 0.000 1.005 146 S CA 0.467 58.697 58.200 0.051 0.000 0.942 146 S CB 0.165 63.394 63.200 0.048 0.000 0.776 146 S HN 0.587 nan 8.310 nan 0.000 0.514 147 S N -0.067 115.657 115.700 0.039 0.000 2.733 147 S HA 0.657 5.127 4.470 -0.000 0.000 0.294 147 S C -0.278 174.341 174.600 0.032 0.000 1.149 147 S CA 0.001 58.222 58.200 0.035 0.000 1.034 147 S CB 1.019 64.237 63.200 0.030 0.000 1.015 147 S HN 0.966 nan 8.310 nan 0.000 0.486 148 G N 1.647 110.466 108.800 0.032 0.000 2.592 148 G HA2 0.027 3.987 3.960 -0.000 0.000 0.684 148 G HA3 0.027 3.987 3.960 -0.000 0.000 0.684 148 G C -1.617 173.303 174.900 0.033 0.000 1.291 148 G CA -0.510 44.607 45.100 0.028 0.000 0.891 148 G HN 1.032 nan 8.290 nan 0.000 0.544 149 V N 1.089 121.021 119.914 0.030 0.000 2.789 149 V HA 0.818 4.938 4.120 -0.000 0.000 0.311 149 V C 0.085 176.197 176.094 0.031 0.000 1.073 149 V CA -0.481 61.839 62.300 0.034 0.000 0.921 149 V CB 2.052 33.893 31.823 0.030 0.000 1.009 149 V HN 1.095 nan 8.190 nan 0.000 0.426 150 N N 2.710 121.432 118.700 0.036 0.000 2.875 150 N HA 0.185 4.925 4.740 -0.000 0.000 0.253 150 N C -1.095 174.440 175.510 0.042 0.000 1.296 150 N CA -0.336 52.733 53.050 0.033 0.000 0.816 150 N CB 1.568 40.072 38.487 0.028 0.000 1.504 150 N HN 0.792 nan 8.380 nan 0.000 0.582 151 E N 3.254 123.480 120.200 0.044 0.000 2.259 151 E HA 0.323 4.673 4.350 -0.000 0.000 0.281 151 E C -2.037 174.595 176.600 0.054 0.000 1.027 151 E CA -1.519 54.917 56.400 0.060 0.000 0.838 151 E CB 1.393 31.131 29.700 0.065 0.000 1.066 151 E HN 0.411 nan 8.360 nan 0.000 0.401 152 P HA 0.098 nan 4.420 nan 0.000 0.276 152 P C -0.414 176.937 177.300 0.085 0.000 1.244 152 P CA -0.304 62.832 63.100 0.060 0.000 0.801 152 P CB 1.250 32.974 31.700 0.041 0.000 1.006 153 D N 0.313 120.745 120.400 0.053 0.000 2.213 153 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 153 D C 0.758 177.118 176.300 0.101 0.000 0.961 153 D CA 0.995 55.019 54.000 0.039 0.000 0.853 153 D CB 0.277 41.079 40.800 0.004 0.000 0.967 153 D HN 0.295 nan 8.370 nan 0.000 0.496 154 L N 1.191 122.442 121.223 0.046 0.000 2.334 154 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 154 L C -0.115 176.657 176.870 -0.163 0.000 1.036 154 L CA -1.142 53.635 54.840 -0.105 0.000 0.807 154 L CB 1.788 43.705 42.059 -0.238 0.000 1.231 154 L HN -0.117 nan 8.230 nan 0.000 0.438 155 L N 2.839 123.830 121.223 -0.387 0.000 2.499 155 L HA 0.078 4.418 4.340 -0.000 0.000 0.273 155 L C -0.041 176.552 176.870 -0.462 0.000 1.195 155 L CA 0.594 54.946 54.840 -0.812 0.000 0.882 155 L CB 0.167 41.739 42.059 -0.812 0.000 1.133 155 L HN 0.487 nan 8.230 nan 0.000 0.483 156 Q N 3.968 123.490 119.800 -0.464 0.000 2.226 156 Q HA 0.456 4.796 4.340 -0.000 0.000 0.256 156 Q C -0.905 174.856 176.000 -0.398 0.000 0.962 156 Q CA -0.355 55.246 55.803 -0.336 0.000 0.887 156 Q CB 1.903 30.503 28.738 -0.229 0.000 1.282 156 Q HN 0.728 nan 8.270 nan 0.000 0.449 157 c N 1.415 119.697 118.600 -0.529 0.000 2.802 157 c HA 0.805 5.375 4.570 -0.000 0.000 0.307 157 c C -0.920 172.778 174.090 -0.653 0.000 1.222 157 c CA -0.599 55.359 56.329 -0.619 0.000 1.580 157 c CB 1.837 43.844 42.510 -0.839 0.000 2.119 157 c HN 0.780 nan 8.230 nan 0.000 0.479 158 L N 2.339 123.378 121.223 -0.306 0.000 2.513 158 L HA 0.580 4.920 4.340 -0.000 0.000 0.261 158 L C -1.655 175.271 176.870 0.093 0.000 0.945 158 L CA 0.134 54.946 54.840 -0.047 0.000 0.848 158 L CB 1.972 44.048 42.059 0.028 0.000 1.334 158 L HN 0.613 nan 8.230 nan 0.000 0.407 159 D N 4.331 124.872 120.400 0.234 0.000 2.303 159 D HA 0.754 5.394 4.640 -0.000 0.000 0.236 159 D C -0.804 175.646 176.300 0.250 0.000 1.068 159 D CA 0.057 54.184 54.000 0.211 0.000 0.830 159 D CB 2.076 43.012 40.800 0.227 0.000 1.109 159 D HN 0.785 nan 8.370 nan 0.000 0.496 160 A N 3.397 126.292 122.820 0.124 0.000 2.594 160 A HA 0.704 5.024 4.320 -0.000 0.000 0.295 160 A C -2.928 174.585 177.584 -0.119 0.000 1.071 160 A CA -1.270 50.744 52.037 -0.038 0.000 0.685 160 A CB 2.482 21.371 19.000 -0.185 0.000 1.285 160 A HN 0.256 nan 8.150 nan 0.000 0.405 161 P HA 0.427 nan 4.420 nan 0.000 0.290 161 P C -0.810 176.418 177.300 -0.120 0.000 1.275 161 P CA -0.441 62.584 63.100 -0.124 0.000 0.841 161 P CB 0.958 32.602 31.700 -0.093 0.000 1.042 162 L N 2.952 124.142 121.223 -0.056 0.000 2.455 162 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 162 L C 0.799 177.638 176.870 -0.052 0.000 1.174 162 L CA 0.222 55.041 54.840 -0.035 0.000 0.869 162 L CB -0.867 41.184 42.059 -0.012 0.000 1.130 162 L HN 0.334 nan 8.230 nan 0.000 0.474 163 L N 5.724 126.910 121.223 -0.061 0.000 2.399 163 L HA 0.460 4.800 4.340 -0.000 0.000 0.265 163 L C -1.808 175.039 176.870 -0.038 0.000 1.089 163 L CA -1.914 52.889 54.840 -0.061 0.000 0.802 163 L CB 1.019 43.029 42.059 -0.083 0.000 1.180 163 L HN 0.479 nan 8.230 nan 0.000 0.454 164 P HA -0.012 nan 4.420 nan 0.000 0.271 164 P C -0.140 177.149 177.300 -0.018 0.000 1.218 164 P CA -0.195 62.893 63.100 -0.019 0.000 0.780 164 P CB 0.794 32.485 31.700 -0.015 0.000 0.901 165 Q N 2.193 121.987 119.800 -0.010 0.000 2.135 165 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 165 Q C 1.897 177.896 176.000 -0.001 0.000 0.981 165 Q CA 2.100 57.900 55.803 -0.005 0.000 0.856 165 Q CB -0.453 28.286 28.738 0.001 0.000 0.902 165 Q HN 0.583 nan 8.270 nan 0.000 0.425 166 A N 0.735 123.553 122.820 -0.003 0.000 1.933 166 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 166 A C 1.510 179.089 177.584 -0.008 0.000 1.175 166 A CA 1.867 53.903 52.037 -0.002 0.000 0.628 166 A CB -0.454 18.544 19.000 -0.003 0.000 0.814 166 A HN 0.437 nan 8.150 nan 0.000 0.444 167 D N -1.156 119.233 120.400 -0.018 0.000 2.149 167 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 167 D C 1.858 178.134 176.300 -0.040 0.000 0.972 167 D CA 0.988 54.969 54.000 -0.032 0.000 0.835 167 D CB -0.708 40.069 40.800 -0.038 0.000 0.966 167 D HN 0.425 nan 8.370 nan 0.000 0.476 168 c N 0.960 119.545 118.600 -0.026 0.000 2.432 168 c HA -0.122 4.448 4.570 -0.000 0.000 0.277 168 c C 2.441 176.558 174.090 0.045 0.000 1.249 168 c CA 0.927 57.254 56.329 -0.003 0.000 1.725 168 c CB -0.795 41.710 42.510 -0.009 0.000 2.028 168 c HN 0.336 nan 8.230 nan 0.000 0.477 169 E N 0.362 120.584 120.200 0.036 0.000 2.072 169 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 169 E C 2.356 178.980 176.600 0.041 0.000 0.985 169 E CA 1.314 57.748 56.400 0.058 0.000 0.801 169 E CB -0.300 29.425 29.700 0.041 0.000 0.750 169 E HN 0.719 nan 8.360 nan 0.000 0.452 170 A N 0.922 123.744 122.820 0.003 0.000 1.972 170 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 170 A C 2.280 179.829 177.584 -0.059 0.000 1.169 170 A CA 1.498 53.525 52.037 -0.016 0.000 0.635 170 A CB -0.291 18.694 19.000 -0.025 0.000 0.810 170 A HN 0.106 nan 8.150 nan 0.000 0.446 171 S N -1.817 113.805 115.700 -0.130 0.000 2.406 171 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 171 S C 0.006 174.362 174.600 -0.406 0.000 1.020 171 S CA 0.788 58.788 58.200 -0.334 0.000 0.965 171 S CB -0.257 62.625 63.200 -0.530 0.000 0.798 171 S HN 0.629 nan 8.310 nan 0.000 0.488 172 Y N 0.775 121.072 120.300 -0.005 0.000 2.470 172 Y HA 0.389 4.939 4.550 -0.000 0.000 0.352 172 Y C -2.935 173.018 175.900 0.088 0.000 0.967 172 Y CA -3.207 54.926 58.100 0.055 0.000 1.121 172 Y CB -0.142 38.334 38.460 0.027 0.000 1.149 172 Y HN 0.020 nan 8.280 nan 0.000 0.641 173 P HA 0.013 nan 4.420 nan 0.000 0.258 173 P C 1.102 178.482 177.300 0.133 0.000 1.172 173 P CA 2.018 65.192 63.100 0.125 0.000 0.762 173 P CB 0.535 32.287 31.700 0.087 0.000 0.764 174 G N 3.365 112.228 108.800 0.106 0.000 2.234 174 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 174 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 174 G C 0.873 175.831 174.900 0.096 0.000 0.987 174 G CA 0.446 45.598 45.100 0.085 0.000 0.625 174 G HN 0.509 nan 8.290 nan 0.000 0.532 175 K N -0.152 120.339 120.400 0.152 0.000 2.358 175 K HA 0.415 4.735 4.320 -0.000 0.000 0.197 175 K C 0.629 177.337 176.600 0.181 0.000 1.025 175 K CA 0.023 56.394 56.287 0.140 0.000 1.104 175 K CB 0.649 33.258 32.500 0.182 0.000 0.855 175 K HN 0.363 nan 8.250 nan 0.000 0.531 176 I N 2.312 122.981 120.570 0.165 0.000 2.315 176 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 176 I C 0.736 176.911 176.117 0.097 0.000 1.006 176 I CA -0.292 61.097 61.300 0.148 0.000 1.265 176 I CB 0.724 38.794 38.000 0.115 0.000 1.387 176 I HN 0.122 nan 8.210 nan 0.000 0.475 177 T N 0.465 115.076 114.554 0.094 0.000 2.910 177 T HA 0.400 4.750 4.350 -0.000 0.000 0.279 177 T C 0.987 175.715 174.700 0.048 0.000 0.989 177 T CA 0.043 62.178 62.100 0.059 0.000 0.968 177 T CB 1.103 70.002 68.868 0.052 0.000 1.135 177 T HN 0.592 nan 8.240 nan 0.000 0.562 178 D N 0.021 120.436 120.400 0.025 0.000 2.378 178 D HA -0.020 4.620 4.640 -0.000 0.000 0.222 178 D C 1.281 177.589 176.300 0.012 0.000 0.980 178 D CA 0.359 54.365 54.000 0.011 0.000 0.907 178 D CB -0.554 40.240 40.800 -0.009 0.000 0.899 178 D HN 0.569 nan 8.370 nan 0.000 0.527 179 N N -0.777 117.947 118.700 0.039 0.000 2.251 179 N HA 0.245 4.985 4.740 -0.000 0.000 0.217 179 N C -0.350 175.240 175.510 0.133 0.000 1.124 179 N CA 0.127 53.226 53.050 0.080 0.000 0.843 179 N CB 0.831 39.390 38.487 0.120 0.000 1.024 179 N HN 0.492 nan 8.380 nan 0.000 0.501 180 M N 0.075 119.732 119.600 0.095 0.000 2.572 180 M HA 0.438 4.918 4.480 -0.000 0.000 0.299 180 M C -1.047 175.276 176.300 0.038 0.000 1.205 180 M CA -0.813 54.538 55.300 0.085 0.000 0.876 180 M CB 3.491 36.145 32.600 0.090 0.000 1.728 180 M HN -0.325 nan 8.290 nan 0.000 0.458 181 V N 1.002 120.925 119.914 0.014 0.000 2.971 181 V HA 0.557 4.677 4.120 -0.000 0.000 0.309 181 V C -1.529 174.521 176.094 -0.074 0.000 1.130 181 V CA -0.482 61.819 62.300 0.001 0.000 0.964 181 V CB 2.235 34.091 31.823 0.055 0.000 1.029 181 V HN 1.039 nan 8.190 nan 0.000 0.427 182 c N 4.779 123.322 118.600 -0.095 0.000 2.358 182 c HA 0.817 5.387 4.570 -0.000 0.000 0.342 182 c C -0.145 173.876 174.090 -0.116 0.000 1.234 182 c CA -0.497 55.725 56.329 -0.177 0.000 1.969 182 c CB 1.090 43.517 42.510 -0.139 0.000 2.346 182 c HN 0.676 nan 8.230 nan 0.000 0.525 183 V N 3.737 123.554 119.914 -0.161 0.000 2.525 183 V HA 0.407 4.527 4.120 -0.000 0.000 0.299 183 V C -0.922 175.060 176.094 -0.187 0.000 1.034 183 V CA -0.316 61.941 62.300 -0.070 0.000 0.863 183 V CB 1.170 33.133 31.823 0.234 0.000 0.999 183 V HN 0.706 nan 8.190 nan 0.000 0.423 184 F N 4.705 124.652 119.950 -0.005 0.000 2.405 184 F HA 0.439 4.966 4.527 -0.000 0.000 0.355 184 F C 1.202 176.989 175.800 -0.022 0.000 1.121 184 F CA -0.647 57.348 58.000 -0.007 0.000 1.112 184 F CB 1.043 40.045 39.000 0.004 0.000 1.126 184 F HN 0.326 nan 8.300 nan 0.000 0.481 185 L N 2.580 123.859 121.223 0.094 0.000 2.549 185 L HA -0.101 4.239 4.340 -0.000 0.000 0.229 185 L C 2.043 178.944 176.870 0.052 0.000 1.158 185 L CA 0.668 55.528 54.840 0.033 0.000 0.842 185 L CB -0.392 41.665 42.059 -0.002 0.000 0.952 185 L HN 0.656 nan 8.230 nan 0.000 0.452 186 E N 0.834 121.090 120.200 0.093 0.000 2.463 186 E HA 0.134 4.484 4.350 -0.000 0.000 0.193 186 E C 0.676 177.309 176.600 0.055 0.000 1.041 186 E CA 0.476 56.909 56.400 0.055 0.000 0.879 186 E CB 0.156 29.880 29.700 0.040 0.000 0.997 186 E HN 0.202 nan 8.360 nan 0.000 0.478 187 G N 2.088 110.944 108.800 0.093 0.000 3.137 187 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 187 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 187 G C -0.649 174.288 174.900 0.061 0.000 0.988 187 G CA -0.042 45.109 45.100 0.084 0.000 0.789 187 G HN 0.282 nan 8.290 nan 0.000 0.544 188 K N -0.871 119.583 120.400 0.090 0.000 7.510 188 K HA 0.113 4.433 4.320 -0.000 0.000 0.590 188 K C 0.748 177.474 176.600 0.210 0.000 2.589 188 K CA 1.810 58.182 56.287 0.142 0.000 2.013 188 K CB -0.396 32.196 32.500 0.153 0.000 1.993 188 K HN 2.484 nan 8.250 nan 0.000 0.280 189 G N 0.261 109.155 108.800 0.157 0.000 2.316 189 G HA2 0.369 4.329 3.960 -0.000 0.000 0.296 189 G HA3 0.369 4.329 3.960 -0.000 0.000 0.296 189 G C -0.953 174.012 174.900 0.108 0.000 1.399 189 G CA -0.356 44.824 45.100 0.133 0.000 0.833 189 G HN 0.884 nan 8.290 nan 0.000 0.565 190 S N -1.776 113.994 115.700 0.117 0.000 2.632 190 S HA 0.797 5.267 4.470 -0.000 0.000 0.267 190 S C 0.170 174.836 174.600 0.109 0.000 1.276 190 S CA 0.014 58.285 58.200 0.117 0.000 0.998 190 S CB 1.512 64.814 63.200 0.171 0.000 0.953 190 S HN 1.793 nan 8.310 nan 0.000 0.547 191 c N 0.138 118.807 118.600 0.116 0.000 3.335 191 c HA 0.546 5.116 4.570 -0.000 0.000 0.356 191 c C -1.285 172.890 174.090 0.142 0.000 1.570 191 c CA -0.521 55.880 56.329 0.118 0.000 1.271 191 c CB 1.001 43.570 42.510 0.099 0.000 1.873 191 c HN 0.997 nan 8.230 nan 0.000 0.439 192 Q N 0.792 120.677 119.800 0.142 0.000 2.247 192 Q HA 0.423 4.763 4.340 -0.000 0.000 0.288 192 Q C 0.876 176.988 176.000 0.187 0.000 1.079 192 Q CA 1.955 57.855 55.803 0.162 0.000 0.932 192 Q CB 0.148 28.971 28.738 0.142 0.000 1.133 192 Q HN 1.416 nan 8.270 nan 0.000 0.377 193 G N 2.643 111.574 108.800 0.218 0.000 2.255 193 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.196 193 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.196 193 G C 0.448 175.535 174.900 0.311 0.000 0.998 193 G CA 0.047 45.317 45.100 0.283 0.000 0.656 193 G HN 0.585 nan 8.290 nan 0.000 0.490 194 D N 0.977 121.510 120.400 0.222 0.000 2.346 194 D HA 0.210 4.850 4.640 -0.000 0.000 0.206 194 D C 1.420 177.810 176.300 0.151 0.000 1.001 194 D CA 0.649 54.758 54.000 0.182 0.000 0.871 194 D CB 0.153 41.038 40.800 0.141 0.000 0.943 194 D HN 0.313 nan 8.370 nan 0.000 0.518 195 S N -0.475 115.326 115.700 0.169 0.000 2.571 195 S HA 0.220 4.690 4.470 -0.000 0.000 0.298 195 S C 1.579 176.188 174.600 0.014 0.000 1.280 195 S CA 1.064 59.350 58.200 0.143 0.000 1.052 195 S CB 0.674 64.004 63.200 0.216 0.000 0.799 195 S HN 0.503 nan 8.310 nan 0.000 0.501 196 G N 1.976 110.764 108.800 -0.020 0.000 2.253 196 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.251 196 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.251 196 G C 0.448 175.338 174.900 -0.016 0.000 0.998 196 G CA 0.116 45.179 45.100 -0.062 0.000 0.621 196 G HN 1.163 nan 8.290 nan 0.000 0.524 197 G N 1.021 109.829 108.800 0.013 0.000 2.634 197 G HA2 0.567 4.527 3.960 -0.000 0.000 0.255 197 G HA3 0.567 4.527 3.960 -0.000 0.000 0.255 197 G C -1.766 173.118 174.900 -0.027 0.000 1.205 197 G CA -0.170 44.937 45.100 0.013 0.000 0.884 197 G HN 0.370 nan 8.290 nan 0.000 0.549 198 P HA 0.262 nan 4.420 nan 0.000 0.279 198 P C -0.768 176.458 177.300 -0.124 0.000 1.239 198 P CA -0.287 62.798 63.100 -0.025 0.000 0.789 198 P CB 1.745 33.526 31.700 0.135 0.000 0.933 199 V N 4.108 123.898 119.914 -0.207 0.000 2.357 199 V HA 0.179 4.299 4.120 -0.000 0.000 0.281 199 V C 0.239 176.236 176.094 -0.161 0.000 1.015 199 V CA -0.659 61.479 62.300 -0.269 0.000 0.827 199 V CB 1.763 33.267 31.823 -0.532 0.000 1.018 199 V HN 0.276 nan 8.190 nan 0.000 0.432 200 V N 4.004 123.856 119.914 -0.104 0.000 2.398 200 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 200 V C -0.161 175.897 176.094 -0.061 0.000 1.026 200 V CA -0.291 61.947 62.300 -0.103 0.000 0.868 200 V CB 1.601 33.355 31.823 -0.114 0.000 0.982 200 V HN 0.960 nan 8.190 nan 0.000 0.443 201 c N 3.625 122.189 118.600 -0.060 0.000 2.346 201 c HA 0.671 5.241 4.570 -0.000 0.000 0.326 201 c C 0.975 175.047 174.090 -0.031 0.000 1.224 201 c CA -0.373 55.936 56.329 -0.034 0.000 1.408 201 c CB 0.183 42.674 42.510 -0.032 0.000 2.089 201 c HN 1.190 nan 8.230 nan 0.000 0.456 202 N N 0.947 119.637 118.700 -0.017 0.000 2.740 202 N HA 0.121 4.861 4.740 -0.000 0.000 0.248 202 N C 1.363 176.858 175.510 -0.024 0.000 1.062 202 N CA 1.552 54.594 53.050 -0.013 0.000 0.704 202 N CB -1.696 36.784 38.487 -0.012 0.000 0.968 202 N HN 2.711 nan 8.380 nan 0.000 0.547 203 G N -2.588 106.192 108.800 -0.033 0.000 2.176 203 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.253 203 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.253 203 G C -0.044 174.800 174.900 -0.092 0.000 0.979 203 G CA 1.038 46.108 45.100 -0.051 0.000 0.641 203 G HN 1.248 nan 8.290 nan 0.000 0.530 210 Q N 2.406 122.163 119.800 -0.072 0.000 2.392 210 Q HA 0.505 4.845 4.340 -0.000 0.000 0.219 210 Q C 0.563 176.548 176.000 -0.026 0.000 0.895 210 Q CA 0.805 56.587 55.803 -0.035 0.000 0.929 210 Q CB 1.843 30.561 28.738 -0.034 0.000 1.077 210 Q HN 0.771 nan 8.270 nan 0.000 0.532 211 G N 0.164 108.913 108.800 -0.084 0.000 2.672 211 G HA2 0.675 4.635 3.960 -0.000 0.000 0.292 211 G HA3 0.675 4.635 3.960 -0.000 0.000 0.292 211 G C -1.388 173.435 174.900 -0.129 0.000 1.375 211 G CA -0.537 44.511 45.100 -0.087 0.000 0.890 211 G HN 0.017 nan 8.290 nan 0.000 0.476 212 I N 0.827 121.370 120.570 -0.045 0.000 2.466 212 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 212 I C 0.036 176.218 176.117 0.107 0.000 1.026 212 I CA -1.000 60.287 61.300 -0.021 0.000 1.078 212 I CB 2.348 40.349 38.000 0.001 0.000 1.249 212 I HN 0.151 nan 8.210 nan 0.000 0.429 213 V N 5.427 125.398 119.914 0.095 0.000 2.557 213 V HA -0.017 4.103 4.120 -0.000 0.000 0.301 213 V C 0.772 177.059 176.094 0.322 0.000 1.026 213 V CA 0.886 63.398 62.300 0.354 0.000 1.137 213 V CB 0.807 32.763 31.823 0.221 0.000 0.917 213 V HN 0.981 nan 8.190 nan 0.000 0.484 214 S N 4.993 120.906 115.700 0.356 0.000 3.829 214 S HA 0.354 4.824 4.470 -0.000 0.000 0.201 214 S C -0.179 174.674 174.600 0.422 0.000 1.005 214 S CA 0.011 58.475 58.200 0.440 0.000 0.935 214 S CB 0.612 64.058 63.200 0.409 0.000 1.181 214 S HN 0.873 nan 8.310 nan 0.000 0.622 215 W N 0.503 121.804 121.300 0.002 0.000 2.988 215 W HA 0.656 5.316 4.660 0.000 0.000 0.355 215 W C -0.618 175.796 176.519 -0.175 0.000 1.233 215 W CA -0.522 56.777 57.345 -0.076 0.000 1.176 215 W CB 0.453 29.847 29.460 -0.110 0.000 1.477 215 W HN 0.739 nan 8.180 nan 0.000 0.582 216 G N 0.316 109.160 108.800 0.073 0.000 2.355 216 G HA2 0.454 4.414 3.960 -0.000 0.000 0.296 216 G HA3 0.454 4.414 3.960 -0.000 0.000 0.296 216 G C -2.412 172.646 174.900 0.264 0.000 1.507 216 G CA -0.902 44.107 45.100 -0.152 0.000 0.823 216 G HN 0.449 nan 8.290 nan 0.000 0.569 220 c N 0.953 119.618 118.600 0.109 0.000 2.975 220 c HA 0.774 5.344 4.570 -0.000 0.000 0.234 220 c C -0.335 173.804 174.090 0.082 0.000 1.666 220 c CA -0.300 56.085 56.329 0.094 0.000 1.534 220 c CB -2.394 40.169 42.510 0.088 0.000 2.642 220 c HN 0.541 nan 8.230 nan 0.000 0.516 221 L N -0.063 121.200 121.223 0.067 0.000 3.189 221 L HA 0.218 4.558 4.340 -0.000 0.000 0.244 221 L C -2.878 174.014 176.870 0.037 0.000 0.980 221 L CA -1.095 53.779 54.840 0.056 0.000 1.035 221 L CB 1.448 43.550 42.059 0.071 0.000 1.625 221 L HN -0.097 nan 8.230 nan 0.000 0.447 222 P HA 0.011 nan 4.420 nan 0.000 0.261 222 P C -0.259 177.033 177.300 -0.014 0.000 1.173 222 P CA 0.644 63.752 63.100 0.013 0.000 0.760 222 P CB 0.259 31.967 31.700 0.012 0.000 0.783 223 D N 0.783 121.162 120.400 -0.036 0.000 2.955 223 D HA -0.190 4.450 4.640 -0.000 0.000 0.226 223 D C -0.413 175.770 176.300 -0.195 0.000 1.178 223 D CA 0.963 54.906 54.000 -0.095 0.000 0.808 223 D CB -0.988 39.767 40.800 -0.075 0.000 1.099 223 D HN 0.510 nan 8.370 nan 0.000 0.421 224 N N 1.092 119.697 118.700 -0.157 0.000 2.804 224 N HA 0.186 4.926 4.740 -0.000 0.000 0.251 224 N C -2.359 173.087 175.510 -0.107 0.000 1.250 224 N CA -0.719 52.186 53.050 -0.242 0.000 0.820 224 N CB 2.005 40.477 38.487 -0.025 0.000 1.156 224 N HN 0.147 nan 8.380 nan 0.000 0.512 225 P HA 0.195 nan 4.420 nan 0.000 0.277 225 P C -0.588 176.622 177.300 -0.150 0.000 1.276 225 P CA -0.170 62.866 63.100 -0.105 0.000 0.788 225 P CB 1.197 32.815 31.700 -0.136 0.000 1.114 226 D N -0.748 119.478 120.400 -0.289 0.000 2.264 226 D HA 0.308 4.948 4.640 -0.000 0.000 0.249 226 D C -0.484 175.310 176.300 -0.844 0.000 1.070 226 D CA -0.140 53.535 54.000 -0.541 0.000 0.912 226 D CB 1.146 41.596 40.800 -0.583 0.000 1.193 226 D HN 0.071 nan 8.370 nan 0.000 0.427 227 V N 2.184 121.464 119.914 -1.056 0.000 2.540 227 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 227 V C -1.745 173.867 176.094 -0.803 0.000 1.035 227 V CA -0.472 61.234 62.300 -0.990 0.000 0.873 227 V CB 0.956 32.076 31.823 -1.171 0.000 0.992 227 V HN 0.347 nan 8.190 nan 0.000 0.428 228 Y N 2.036 122.217 120.300 -0.199 0.000 2.487 228 Y HA 0.636 5.186 4.550 0.000 0.000 0.337 228 Y C 0.955 176.853 175.900 -0.003 0.000 1.076 228 Y CA -0.974 57.083 58.100 -0.072 0.000 1.115 228 Y CB 1.840 40.267 38.460 -0.054 0.000 1.235 228 Y HN 0.653 nan 8.280 nan 0.000 0.468 229 T N 2.289 116.970 114.554 0.212 0.000 2.834 229 T HA 0.079 4.429 4.350 -0.000 0.000 0.298 229 T C 0.111 174.908 174.700 0.162 0.000 0.966 229 T CA -0.568 61.625 62.100 0.155 0.000 1.141 229 T CB 0.086 68.989 68.868 0.058 0.000 0.905 229 T HN 0.353 nan 8.240 nan 0.000 0.535 230 K N 3.809 124.330 120.400 0.201 0.000 2.167 230 K HA 0.158 4.478 4.320 -0.000 0.000 0.275 230 K C 1.033 177.785 176.600 0.255 0.000 1.103 230 K CA -0.298 56.094 56.287 0.175 0.000 0.963 230 K CB -0.077 32.500 32.500 0.128 0.000 1.243 230 K HN 0.398 nan 8.250 nan 0.000 0.407 231 V N 3.276 123.303 119.914 0.188 0.000 2.469 231 V HA -0.327 3.793 4.120 -0.000 0.000 0.251 231 V C 2.272 178.497 176.094 0.218 0.000 1.064 231 V CA 1.829 64.266 62.300 0.228 0.000 1.066 231 V CB -0.912 30.971 31.823 0.099 0.000 0.667 231 V HN 0.984 nan 8.190 nan 0.000 0.461 232 c N 0.108 118.776 118.600 0.113 0.000 2.422 232 c HA -0.050 4.520 4.570 -0.000 0.000 0.286 232 c C 2.130 176.229 174.090 0.016 0.000 1.412 232 c CA 0.533 56.896 56.329 0.057 0.000 1.786 232 c CB -1.673 40.851 42.510 0.023 0.000 1.835 232 c HN 0.558 nan 8.230 nan 0.000 0.533 233 N N -0.254 118.421 118.700 -0.042 0.000 2.467 233 N HA 0.099 4.839 4.740 -0.000 0.000 0.184 233 N C 0.446 175.704 175.510 -0.420 0.000 1.106 233 N CA 0.769 53.648 53.050 -0.286 0.000 0.892 233 N CB -0.265 37.927 38.487 -0.493 0.000 0.969 233 N HN 0.783 nan 8.380 nan 0.000 0.454 234 Y N -1.516 118.836 120.300 0.086 0.000 2.588 234 Y HA 0.268 4.818 4.550 -0.000 0.000 0.247 234 Y C 1.675 177.695 175.900 0.200 0.000 1.157 234 Y CA -0.269 57.941 58.100 0.184 0.000 1.215 234 Y CB 0.278 38.872 38.460 0.224 0.000 1.245 234 Y HN -0.212 nan 8.280 nan 0.000 0.534 235 V N 0.242 120.278 119.914 0.203 0.000 2.287 235 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 235 V C 1.746 177.897 176.094 0.095 0.000 1.053 235 V CA 2.342 64.715 62.300 0.122 0.000 1.027 235 V CB -0.209 31.649 31.823 0.059 0.000 0.646 235 V HN 0.408 nan 8.190 nan 0.000 0.447 236 D N -1.441 119.020 120.400 0.101 0.000 2.144 236 D HA -0.203 4.437 4.640 -0.000 0.000 0.200 236 D C 1.785 178.153 176.300 0.113 0.000 0.978 236 D CA 1.381 55.425 54.000 0.072 0.000 0.833 236 D CB -0.236 40.603 40.800 0.066 0.000 0.961 236 D HN 0.683 nan 8.370 nan 0.000 0.470 237 W N 1.939 123.277 121.300 0.063 0.000 2.363 237 W HA -0.096 4.564 4.660 -0.000 0.000 0.296 237 W C 2.010 178.538 176.519 0.016 0.000 1.212 237 W CA 0.954 58.343 57.345 0.074 0.000 1.260 237 W CB -0.398 29.193 29.460 0.219 0.000 1.131 237 W HN -0.148 nan 8.180 nan 0.000 0.530 238 I N 0.543 121.083 120.570 -0.051 0.000 2.113 238 I HA -0.365 3.805 4.170 -0.000 0.000 0.238 238 I C 2.958 178.823 176.117 -0.420 0.000 1.070 238 I CA 2.223 63.323 61.300 -0.332 0.000 1.332 238 I CB -1.450 36.509 38.000 -0.069 0.000 1.044 238 I HN 0.232 nan 8.210 nan 0.000 0.402 239 Q N 0.413 120.068 119.800 -0.243 0.000 2.096 239 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 239 Q C 1.800 177.643 176.000 -0.261 0.000 0.982 239 Q CA 2.243 57.905 55.803 -0.235 0.000 0.850 239 Q CB -1.033 27.629 28.738 -0.127 0.000 0.901 239 Q HN 0.509 nan 8.270 nan 0.000 0.422 240 D N -0.381 119.883 120.400 -0.226 0.000 2.144 240 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 240 D C 1.952 178.073 176.300 -0.298 0.000 0.978 240 D CA 1.811 55.691 54.000 -0.199 0.000 0.833 240 D CB -0.355 40.374 40.800 -0.118 0.000 0.961 240 D HN 0.551 nan 8.370 nan 0.000 0.470 241 T N 0.613 114.865 114.554 -0.503 0.000 2.812 241 T HA 0.006 4.356 4.350 -0.000 0.000 0.264 241 T C 2.186 176.553 174.700 -0.556 0.000 1.042 241 T CA 0.355 62.122 62.100 -0.555 0.000 1.140 241 T CB -0.089 68.230 68.868 -0.916 0.000 0.870 241 T HN 0.135 nan 8.240 nan 0.000 0.445 242 I N 1.314 121.421 120.570 -0.772 0.000 2.286 242 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 242 I C 2.804 178.717 176.117 -0.340 0.000 1.115 242 I CA 0.980 61.737 61.300 -0.906 0.000 1.392 242 I CB -0.358 37.039 38.000 -1.005 0.000 1.065 242 I HN 0.198 nan 8.210 nan 0.000 0.418 243 A N 0.623 123.293 122.820 -0.250 0.000 1.855 243 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 243 A C 2.474 180.018 177.584 -0.067 0.000 1.191 243 A CA 1.544 53.509 52.037 -0.120 0.000 0.613 243 A CB -0.861 18.075 19.000 -0.108 0.000 0.829 243 A HN 0.392 nan 8.150 nan 0.000 0.442 244 A N -0.779 121.993 122.820 -0.081 0.000 2.172 244 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 244 A C 1.018 178.613 177.584 0.019 0.000 1.154 244 A CA 0.727 52.746 52.037 -0.031 0.000 0.701 244 A CB -0.337 18.639 19.000 -0.040 0.000 0.789 244 A HN 0.597 nan 8.150 nan 0.000 0.465 245 N N 0.000 118.734 118.700 0.057 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.158 53.050 0.179 0.000 0.885 245 N CB 0.000 38.672 38.487 0.309 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667