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 2tgt_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.102 176.117 -0.025 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 16 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 17 V N 3.571 123.478 119.914 -0.011 0.000 2.223 17 V HA 0.913 5.033 4.120 0.001 0.000 0.249 17 V C 0.784 176.888 176.094 0.016 0.000 1.233 17 V CA 0.775 63.070 62.300 -0.008 0.000 1.131 17 V CB -0.351 31.441 31.823 -0.051 0.000 1.298 17 V HN 1.218 nan 8.190 nan 0.000 0.498 18 G N 2.852 111.714 108.800 0.104 0.000 2.240 18 G HA2 0.282 4.243 3.960 0.001 0.000 0.199 18 G HA3 0.282 4.243 3.960 0.001 0.000 0.199 18 G C 0.170 175.190 174.900 0.201 0.000 1.342 18 G CA -0.264 44.915 45.100 0.131 0.000 1.145 18 G HN 1.378 nan 8.290 nan 0.000 0.477 19 G N 0.579 109.441 108.800 0.104 0.000 2.254 19 G HA2 0.615 4.575 3.960 0.001 0.000 0.253 19 G HA3 0.615 4.575 3.960 0.001 0.000 0.253 19 G C -0.182 174.778 174.900 0.101 0.000 1.246 19 G CA 1.324 46.445 45.100 0.035 0.000 0.946 19 G HN 1.706 nan 8.290 nan 0.000 0.474 20 Y N -0.984 119.302 120.300 -0.023 0.000 2.638 20 Y HA 0.715 5.265 4.550 0.001 0.000 0.339 20 Y C 0.035 175.909 175.900 -0.043 0.000 1.084 20 Y CA -1.528 56.556 58.100 -0.027 0.000 1.068 20 Y CB 0.766 39.215 38.460 -0.020 0.000 1.294 20 Y HN 0.267 nan 8.280 nan 0.000 0.480 21 T N 1.872 116.478 114.554 0.086 0.000 2.737 21 T HA 0.115 4.465 4.350 0.001 0.000 0.296 21 T C 0.793 175.516 174.700 0.037 0.000 0.922 21 T CA -0.327 61.769 62.100 -0.008 0.000 1.079 21 T CB 0.210 69.100 68.868 0.038 0.000 0.892 21 T HN 0.917 nan 8.240 nan 0.000 0.514 22 c N 2.850 121.369 118.600 -0.135 0.000 2.393 22 c HA 0.257 4.827 4.570 0.001 0.000 0.276 22 c C 1.712 175.823 174.090 0.034 0.000 1.215 22 c CA 0.733 57.017 56.329 -0.076 0.000 1.743 22 c CB -1.568 40.825 42.510 -0.196 0.000 2.044 22 c HN 1.229 nan 8.230 nan 0.000 0.464 23 G N -1.033 107.763 108.800 -0.007 0.000 2.906 23 G HA2 0.421 4.382 3.960 0.001 0.000 0.686 23 G HA3 0.421 4.382 3.960 0.001 0.000 0.686 23 G C -0.494 174.398 174.900 -0.015 0.000 1.170 23 G CA -0.450 44.654 45.100 0.007 0.000 0.775 23 G HN 1.124 nan 8.290 nan 0.000 0.630 24 A N 2.346 125.166 122.820 -0.000 0.000 2.561 24 A HA 0.476 4.796 4.320 0.001 0.000 0.251 24 A C 1.506 179.087 177.584 -0.006 0.000 1.062 24 A CA 1.165 53.204 52.037 0.004 0.000 0.761 24 A CB -0.218 18.794 19.000 0.020 0.000 0.986 24 A HN 2.036 nan 8.150 nan 0.000 0.510 25 N N 0.955 119.645 118.700 -0.016 0.000 2.741 25 N HA -0.207 4.533 4.740 0.001 0.000 0.251 25 N C 0.992 176.477 175.510 -0.041 0.000 1.112 25 N CA 1.643 54.678 53.050 -0.025 0.000 0.750 25 N CB -1.939 36.547 38.487 -0.003 0.000 1.119 25 N HN 1.095 nan 8.380 nan 0.000 0.561 26 T N -3.530 110.993 114.554 -0.051 0.000 3.035 26 T HA 0.098 4.449 4.350 0.001 0.000 0.268 26 T C 0.918 175.568 174.700 -0.083 0.000 1.109 26 T CA 0.928 63.003 62.100 -0.042 0.000 1.119 26 T CB 0.207 69.064 68.868 -0.019 0.000 0.900 26 T HN 0.072 nan 8.240 nan 0.000 0.503 27 V N 3.084 122.887 119.914 -0.185 0.000 2.320 27 V HA 0.309 4.429 4.120 0.001 0.000 0.257 27 V C -1.897 173.890 176.094 -0.512 0.000 0.996 27 V CA -1.562 60.492 62.300 -0.409 0.000 0.928 27 V CB 1.126 32.658 31.823 -0.484 0.000 1.169 27 V HN 0.178 nan 8.190 nan 0.000 0.475 28 P HA -0.077 nan 4.420 nan 0.000 0.233 28 P C 1.026 178.297 177.300 -0.049 0.000 1.167 28 P CA 0.845 63.888 63.100 -0.095 0.000 0.770 28 P CB -0.024 31.688 31.700 0.019 0.000 0.837 29 Y N -1.508 118.813 120.300 0.034 0.000 2.523 29 Y HA 0.323 4.873 4.550 0.001 0.000 0.279 29 Y C 1.130 177.066 175.900 0.060 0.000 1.139 29 Y CA -0.903 57.224 58.100 0.045 0.000 1.296 29 Y CB -1.260 37.223 38.460 0.038 0.000 1.045 29 Y HN -0.169 nan 8.280 nan 0.000 0.538 30 Q N 2.181 121.835 119.800 -0.243 0.000 2.286 30 Q HA 0.382 4.722 4.340 0.001 0.000 0.267 30 Q C -1.206 174.862 176.000 0.113 0.000 1.028 30 Q CA -0.064 55.687 55.803 -0.087 0.000 0.901 30 Q CB 0.923 29.509 28.738 -0.253 0.000 1.183 30 Q HN 0.259 nan 8.270 nan 0.000 0.392 31 V N 3.537 123.563 119.914 0.187 0.000 2.715 31 V HA 0.547 4.668 4.120 0.001 0.000 0.310 31 V C -0.621 175.632 176.094 0.265 0.000 1.054 31 V CA -0.698 61.721 62.300 0.199 0.000 0.928 31 V CB 2.197 34.097 31.823 0.128 0.000 1.007 31 V HN 0.838 nan 8.190 nan 0.000 0.437 32 S N 4.859 120.641 115.700 0.137 0.000 2.437 32 S HA 0.644 5.115 4.470 0.001 0.000 0.305 32 S C -0.797 173.753 174.600 -0.083 0.000 1.109 32 S CA -0.637 57.573 58.200 0.015 0.000 1.099 32 S CB 0.381 63.362 63.200 -0.366 0.000 1.004 32 S HN 0.526 nan 8.310 nan 0.000 0.475 33 L N 5.656 126.732 121.223 -0.245 0.000 2.265 33 L HA 0.505 4.845 4.340 0.001 0.000 0.288 33 L C 0.792 177.371 176.870 -0.484 0.000 1.058 33 L CA -0.594 53.978 54.840 -0.447 0.000 0.809 33 L CB 0.691 42.274 42.059 -0.793 0.000 1.179 33 L HN 0.668 nan 8.230 nan 0.000 0.429 38 G N 0.578 109.223 108.800 -0.260 0.000 2.218 38 G HA2 -0.080 3.880 3.960 0.001 0.000 0.216 38 G HA3 -0.080 3.880 3.960 0.001 0.000 0.216 38 G C -0.212 174.716 174.900 0.047 0.000 0.994 38 G CA 0.547 45.592 45.100 -0.091 0.000 0.637 38 G HN 1.794 nan 8.290 nan 0.000 0.505 39 Y N -2.010 118.274 120.300 -0.027 0.000 2.656 39 Y HA 0.744 5.295 4.550 0.001 0.000 0.334 39 Y C -0.427 175.499 175.900 0.043 0.000 1.179 39 Y CA -1.618 56.475 58.100 -0.012 0.000 1.050 39 Y CB 0.246 38.695 38.460 -0.018 0.000 1.308 39 Y HN 0.382 nan 8.280 nan 0.000 0.456 40 H N 2.125 121.225 119.070 0.050 0.000 2.819 40 H HA 0.302 4.858 4.556 0.001 0.000 0.303 40 H C -0.140 175.261 175.328 0.122 0.000 1.058 40 H CA -0.229 55.774 56.048 -0.074 0.000 1.471 40 H CB 0.515 30.147 29.762 -0.217 0.000 1.480 40 H HN 0.668 nan 8.280 nan 0.000 0.517 41 F N 1.276 120.895 119.950 -0.553 0.000 2.740 41 F HA 0.439 4.967 4.527 0.001 0.000 0.304 41 F C -0.317 175.240 175.800 -0.405 0.000 1.098 41 F CA -0.658 57.147 58.000 -0.324 0.000 1.258 41 F CB 0.103 38.994 39.000 -0.182 0.000 1.061 41 F HN 0.443 nan 8.300 nan 0.000 0.598 42 c N 0.482 118.362 118.600 -1.199 0.000 3.311 42 c HA 0.755 5.326 4.570 0.001 0.000 0.325 42 c C 0.632 174.470 174.090 -0.419 0.000 1.352 42 c CA -0.567 55.364 56.329 -0.664 0.000 1.308 42 c CB 1.162 43.341 42.510 -0.551 0.000 1.619 42 c HN 0.684 nan 8.230 nan 0.000 0.469 43 G N -0.180 108.615 108.800 -0.009 0.000 2.557 43 G HA2 0.827 4.787 3.960 0.001 0.000 0.302 43 G HA3 0.827 4.787 3.960 0.001 0.000 0.302 43 G C -0.286 174.648 174.900 0.057 0.000 1.311 43 G CA 0.169 45.380 45.100 0.185 0.000 1.030 43 G HN 1.504 nan 8.290 nan 0.000 0.509 44 G N -1.949 106.921 108.800 0.118 0.000 2.451 44 G HA2 0.509 4.469 3.960 0.001 0.000 0.292 44 G HA3 0.509 4.469 3.960 0.001 0.000 0.292 44 G C -1.395 173.594 174.900 0.148 0.000 1.427 44 G CA -0.292 44.867 45.100 0.099 0.000 0.792 44 G HN 0.864 nan 8.290 nan 0.000 0.498 45 S N -0.742 115.053 115.700 0.158 0.000 2.521 45 S HA 0.566 5.037 4.470 0.001 0.000 0.295 45 S C -0.777 173.932 174.600 0.181 0.000 1.098 45 S CA -0.511 57.815 58.200 0.210 0.000 0.999 45 S CB 1.737 65.064 63.200 0.212 0.000 1.034 45 S HN 0.763 nan 8.310 nan 0.000 0.483 46 L N 4.879 126.222 121.223 0.200 0.000 2.313 46 L HA 0.448 4.788 4.340 0.001 0.000 0.282 46 L C 0.654 177.611 176.870 0.146 0.000 1.092 46 L CA 0.234 55.173 54.840 0.165 0.000 0.831 46 L CB 0.148 42.299 42.059 0.153 0.000 1.159 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 1.781 122.435 120.570 0.140 0.000 4.035 47 I HA 0.321 4.491 4.170 0.001 0.000 0.321 47 I C 0.209 176.384 176.117 0.096 0.000 1.289 47 I CA -0.133 61.226 61.300 0.098 0.000 1.236 47 I CB -0.192 37.856 38.000 0.081 0.000 1.076 47 I HN 0.716 nan 8.210 nan 0.000 0.418 48 N N 0.298 119.081 118.700 0.139 0.000 3.227 48 N HA 0.032 4.772 4.740 0.001 0.000 0.241 48 N C 0.218 175.810 175.510 0.137 0.000 1.480 48 N CA 0.088 53.215 53.050 0.128 0.000 0.886 48 N CB 1.024 39.584 38.487 0.122 0.000 1.406 48 N HN -0.047 nan 8.380 nan 0.000 0.514 49 S N -0.762 115.000 115.700 0.103 0.000 2.493 49 S HA -0.180 4.290 4.470 0.001 0.000 0.243 49 S C 0.917 175.544 174.600 0.045 0.000 0.991 49 S CA 1.142 59.383 58.200 0.068 0.000 0.957 49 S CB -0.449 62.780 63.200 0.048 0.000 0.756 49 S HN 0.640 nan 8.310 nan 0.000 0.521 50 Q N -1.437 118.404 119.800 0.068 0.000 2.245 50 Q HA 0.278 4.619 4.340 0.001 0.000 0.236 50 Q C -0.923 174.941 176.000 -0.227 0.000 0.842 50 Q CA -0.166 55.586 55.803 -0.086 0.000 0.945 50 Q CB 0.535 29.211 28.738 -0.104 0.000 1.122 50 Q HN 0.635 nan 8.270 nan 0.000 0.506 51 W N 0.511 121.817 121.300 0.009 0.000 2.819 51 W HA 0.566 5.226 4.660 0.000 0.000 0.337 51 W C -0.836 175.697 176.519 0.024 0.000 1.077 51 W CA -0.681 56.668 57.345 0.008 0.000 1.226 51 W CB 1.493 30.946 29.460 -0.012 0.000 1.419 51 W HN -0.358 nan 8.180 nan 0.000 0.502 52 V N 3.391 123.481 119.914 0.292 0.000 2.604 52 V HA 0.517 4.638 4.120 0.001 0.000 0.305 52 V C -0.784 175.439 176.094 0.216 0.000 1.043 52 V CA -1.166 61.256 62.300 0.202 0.000 0.888 52 V CB 1.685 33.582 31.823 0.123 0.000 0.995 52 V HN 0.347 nan 8.190 nan 0.000 0.429 53 V N 4.114 124.129 119.914 0.169 0.000 2.483 53 V HA 0.850 4.971 4.120 0.001 0.000 0.295 53 V C 0.022 176.185 176.094 0.115 0.000 1.035 53 V CA 0.475 62.865 62.300 0.150 0.000 0.896 53 V CB 1.986 33.893 31.823 0.140 0.000 0.986 53 V HN 1.030 nan 8.190 nan 0.000 0.447 54 S N 3.979 119.733 115.700 0.090 0.000 2.840 54 S HA 0.875 5.345 4.470 0.001 0.000 0.307 54 S C -0.457 174.140 174.600 -0.005 0.000 1.180 54 S CA -0.024 58.198 58.200 0.036 0.000 0.846 54 S CB 1.670 64.871 63.200 0.003 0.000 1.233 54 S HN 1.411 nan 8.310 nan 0.000 0.548 55 A N 0.555 123.323 122.820 -0.087 0.000 2.316 55 A HA 0.719 5.040 4.320 0.001 0.000 0.284 55 A C 1.126 178.571 177.584 -0.231 0.000 1.115 55 A CA 0.215 52.157 52.037 -0.158 0.000 0.812 55 A CB 0.290 19.111 19.000 -0.297 0.000 1.064 55 A HN 1.272 nan 8.150 nan 0.000 0.489 56 A N 0.868 123.502 122.820 -0.311 0.000 2.015 56 A HA -0.108 4.212 4.320 0.001 0.000 0.219 56 A C 1.698 179.044 177.584 -0.396 0.000 1.163 56 A CA 1.570 53.304 52.037 -0.505 0.000 0.646 56 A CB -0.905 17.368 19.000 -1.211 0.000 0.806 56 A HN 1.068 nan 8.150 nan 0.000 0.448 57 H N -2.147 116.798 119.070 -0.208 0.000 2.559 57 H HA -0.001 4.555 4.556 0.001 0.000 0.273 57 H C 0.922 176.325 175.328 0.124 0.000 1.000 57 H CA 1.196 57.285 56.048 0.069 0.000 1.195 57 H CB -0.542 29.319 29.762 0.165 0.000 1.368 57 H HN 0.382 nan 8.280 nan 0.000 0.592 58 c N 1.240 119.707 118.600 -0.222 0.000 2.693 58 c HA 0.115 4.686 4.570 0.001 0.000 0.286 58 c C 0.657 174.839 174.090 0.154 0.000 1.277 58 c CA -0.740 55.591 56.329 0.003 0.000 1.705 58 c CB -2.398 40.049 42.510 -0.105 0.000 1.879 58 c HN 0.559 nan 8.230 nan 0.000 0.607 59 Y N 2.898 123.205 120.300 0.012 0.000 2.632 59 Y HA 0.298 4.848 4.550 0.001 0.000 0.329 59 Y C 0.346 176.241 175.900 -0.009 0.000 1.174 59 Y CA 1.048 59.158 58.100 0.016 0.000 1.469 59 Y CB 0.016 38.477 38.460 0.002 0.000 1.242 59 Y HN 0.227 nan 8.280 nan 0.000 0.540 60 K N 4.018 123.908 120.400 -0.850 0.000 2.562 60 K HA 0.223 4.543 4.320 0.001 0.000 0.267 60 K C -1.233 174.967 176.600 -0.667 0.000 0.938 60 K CA -0.900 54.939 56.287 -0.746 0.000 0.840 60 K CB 2.089 34.200 32.500 -0.648 0.000 1.390 60 K HN 0.605 nan 8.250 nan 0.000 0.428 61 S N 0.034 115.436 115.700 -0.495 0.000 2.592 61 S HA 0.406 4.876 4.470 0.001 0.000 0.271 61 S C 0.530 174.998 174.600 -0.220 0.000 1.326 61 S CA 0.974 59.006 58.200 -0.280 0.000 1.024 61 S CB 0.554 63.644 63.200 -0.183 0.000 0.921 61 S HN 0.830 nan 8.310 nan 0.000 0.527 62 G N 3.639 112.353 108.800 -0.144 0.000 2.386 62 G HA2 -0.213 3.747 3.960 0.001 0.000 0.295 62 G HA3 -0.213 3.747 3.960 0.001 0.000 0.295 62 G C -0.034 174.797 174.900 -0.114 0.000 0.979 62 G CA 0.458 45.489 45.100 -0.115 0.000 1.193 62 G HN 0.763 nan 8.290 nan 0.000 0.508 63 I N -0.341 120.181 120.570 -0.080 0.000 2.575 63 I HA 0.219 4.389 4.170 0.001 0.000 0.285 63 I C 0.803 176.896 176.117 -0.040 0.000 1.085 63 I CA -0.049 61.240 61.300 -0.019 0.000 1.403 63 I CB 1.353 39.377 38.000 0.041 0.000 1.409 63 I HN 0.359 nan 8.210 nan 0.000 0.557 64 Q N 5.554 125.323 119.800 -0.051 0.000 2.325 64 Q HA 0.402 4.742 4.340 0.001 0.000 0.262 64 Q C -1.402 174.557 176.000 -0.070 0.000 0.968 64 Q CA -0.689 55.072 55.803 -0.070 0.000 0.877 64 Q CB 1.764 30.429 28.738 -0.121 0.000 1.253 64 Q HN 0.514 nan 8.270 nan 0.000 0.448 65 V N 5.201 125.096 119.914 -0.031 0.000 2.461 65 V HA 0.342 4.462 4.120 0.001 0.000 0.275 65 V C -0.010 176.108 176.094 0.040 0.000 1.047 65 V CA -0.176 62.117 62.300 -0.012 0.000 0.955 65 V CB 1.023 32.848 31.823 0.003 0.000 0.988 65 V HN 0.717 nan 8.190 nan 0.000 0.471 66 R N 5.097 125.618 120.500 0.035 0.000 2.337 66 R HA 0.639 4.979 4.340 0.001 0.000 0.319 66 R C -1.101 175.287 176.300 0.146 0.000 0.954 66 R CA -0.541 55.647 56.100 0.146 0.000 0.840 66 R CB 1.296 31.613 30.300 0.029 0.000 1.164 66 R HN 0.541 nan 8.270 nan 0.000 0.472 70 E N 0.439 120.726 120.200 0.145 0.000 2.383 70 E HA 0.320 4.670 4.350 0.001 0.000 0.264 70 E C 0.220 176.967 176.600 0.245 0.000 1.050 70 E CA 0.033 56.545 56.400 0.187 0.000 0.896 70 E CB 2.330 32.129 29.700 0.165 0.000 0.982 70 E HN 0.246 nan 8.360 nan 0.000 0.424 71 D N 0.577 121.106 120.400 0.216 0.000 3.137 71 D HA -0.062 4.578 4.640 0.001 0.000 0.236 71 D C -0.066 176.430 176.300 0.326 0.000 1.557 71 D CA -0.134 54.016 54.000 0.250 0.000 1.305 71 D CB 0.232 41.103 40.800 0.118 0.000 1.065 71 D HN 0.247 nan 8.370 nan 0.000 0.290 72 N N 1.315 120.122 118.700 0.178 0.000 2.405 72 N HA 0.056 4.796 4.740 0.001 0.000 0.260 72 N C 1.260 176.799 175.510 0.048 0.000 1.152 72 N CA -0.008 53.122 53.050 0.134 0.000 0.948 72 N CB 0.592 39.128 38.487 0.082 0.000 1.111 72 N HN 0.425 nan 8.380 nan 0.000 0.485 73 I N 0.613 121.143 120.570 -0.068 0.000 3.111 73 I HA 0.014 4.184 4.170 0.001 0.000 0.272 73 I C 0.800 176.838 176.117 -0.131 0.000 1.268 73 I CA 0.456 61.607 61.300 -0.248 0.000 1.467 73 I CB -0.087 37.501 38.000 -0.686 0.000 1.087 73 I HN 0.222 nan 8.210 nan 0.000 0.467 74 N N 1.059 119.726 118.700 -0.055 0.000 2.373 74 N HA 0.178 4.918 4.740 0.001 0.000 0.181 74 N C 0.072 175.587 175.510 0.009 0.000 1.082 74 N CA 0.412 53.450 53.050 -0.020 0.000 0.885 74 N CB 1.189 39.674 38.487 -0.003 0.000 0.977 74 N HN 0.200 nan 8.380 nan 0.000 0.462 75 V N 1.409 121.337 119.914 0.024 0.000 2.495 75 V HA 0.277 4.398 4.120 0.001 0.000 0.298 75 V C 0.188 176.316 176.094 0.057 0.000 1.031 75 V CA -0.860 61.463 62.300 0.039 0.000 0.871 75 V CB 2.534 34.379 31.823 0.036 0.000 0.988 75 V HN -0.263 nan 8.190 nan 0.000 0.432 76 V N 4.657 124.608 119.914 0.061 0.000 2.377 76 V HA 0.122 4.243 4.120 0.001 0.000 0.254 76 V C 1.070 177.181 176.094 0.027 0.000 1.060 76 V CA 0.395 62.730 62.300 0.058 0.000 1.068 76 V CB -0.115 31.742 31.823 0.057 0.000 1.113 76 V HN 1.000 nan 8.190 nan 0.000 0.484 77 E N 3.284 123.498 120.200 0.024 0.000 2.481 77 E HA 0.282 4.632 4.350 0.001 0.000 0.198 77 E C 1.682 178.281 176.600 -0.001 0.000 1.027 77 E CA 0.558 56.968 56.400 0.017 0.000 0.900 77 E CB 0.761 30.479 29.700 0.031 0.000 0.993 77 E HN 0.979 nan 8.360 nan 0.000 0.482 78 G N 1.668 110.455 108.800 -0.023 0.000 2.238 78 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 78 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 78 G C 0.741 175.609 174.900 -0.054 0.000 0.996 78 G CA 0.112 45.188 45.100 -0.040 0.000 0.632 78 G HN 0.268 nan 8.290 nan 0.000 0.503 79 N N 0.778 119.452 118.700 -0.043 0.000 2.236 79 N HA 0.323 5.063 4.740 0.001 0.000 0.196 79 N C 0.294 175.764 175.510 -0.067 0.000 1.114 79 N CA -0.027 52.998 53.050 -0.042 0.000 0.859 79 N CB 0.412 38.892 38.487 -0.012 0.000 0.982 79 N HN 0.533 nan 8.380 nan 0.000 0.493 80 E N 0.968 121.095 120.200 -0.122 0.000 2.404 80 E HA 0.130 4.481 4.350 0.001 0.000 0.261 80 E C -0.309 176.120 176.600 -0.285 0.000 1.074 80 E CA 0.425 56.706 56.400 -0.198 0.000 0.917 80 E CB 0.618 30.107 29.700 -0.352 0.000 0.965 80 E HN 0.115 nan 8.360 nan 0.000 0.433 81 Q N 1.499 121.173 119.800 -0.210 0.000 2.292 81 Q HA 0.366 4.707 4.340 0.001 0.000 0.270 81 Q C -1.189 174.813 176.000 0.004 0.000 1.024 81 Q CA -0.278 55.421 55.803 -0.173 0.000 0.768 81 Q CB 1.458 30.166 28.738 -0.050 0.000 1.250 81 Q HN 0.484 nan 8.270 nan 0.000 0.447 82 F N 4.073 124.009 119.950 -0.022 0.000 2.361 82 F HA 0.542 5.070 4.527 0.001 0.000 0.364 82 F C 0.010 175.791 175.800 -0.031 0.000 1.117 82 F CA -0.881 57.101 58.000 -0.030 0.000 1.071 82 F CB 0.967 39.948 39.000 -0.032 0.000 1.188 82 F HN 0.268 nan 8.300 nan 0.000 0.464 83 I N 2.409 123.072 120.570 0.156 0.000 2.478 83 I HA 0.200 4.370 4.170 0.001 0.000 0.287 83 I C -0.308 175.818 176.117 0.015 0.000 1.042 83 I CA -0.608 60.727 61.300 0.057 0.000 1.067 83 I CB 2.045 40.059 38.000 0.024 0.000 1.233 83 I HN 0.409 nan 8.210 nan 0.000 0.431 84 S N 4.148 119.845 115.700 -0.005 0.000 2.560 84 S HA 0.351 4.822 4.470 0.001 0.000 0.284 84 S C 0.428 174.998 174.600 -0.050 0.000 1.327 84 S CA -0.650 57.532 58.200 -0.030 0.000 1.055 84 S CB 0.975 64.156 63.200 -0.032 0.000 0.868 84 S HN 0.692 nan 8.310 nan 0.000 0.506 85 A N 2.409 125.197 122.820 -0.053 0.000 2.409 85 A HA 0.403 4.723 4.320 0.001 0.000 0.262 85 A C 1.278 178.817 177.584 -0.076 0.000 1.113 85 A CA -0.241 51.753 52.037 -0.071 0.000 0.790 85 A CB 0.136 19.108 19.000 -0.047 0.000 1.046 85 A HN 0.920 nan 8.150 nan 0.000 0.496 86 S N 1.833 117.467 115.700 -0.110 0.000 2.456 86 S HA 0.193 4.663 4.470 0.001 0.000 0.224 86 S C 0.595 175.156 174.600 -0.065 0.000 1.035 86 S CA 0.453 58.598 58.200 -0.092 0.000 0.940 86 S CB 0.006 63.132 63.200 -0.123 0.000 0.799 86 S HN 0.682 nan 8.310 nan 0.000 0.508 87 K N 0.294 120.647 120.400 -0.078 0.000 2.508 87 K HA 0.679 4.999 4.320 0.001 0.000 0.260 87 K C -1.574 175.051 176.600 0.042 0.000 0.949 87 K CA -0.496 55.785 56.287 -0.011 0.000 0.834 87 K CB 2.375 34.862 32.500 -0.022 0.000 1.365 87 K HN 0.044 nan 8.250 nan 0.000 0.437 88 S N 1.376 117.154 115.700 0.130 0.000 2.541 88 S HA 0.595 5.066 4.470 0.001 0.000 0.280 88 S C -0.939 173.794 174.600 0.223 0.000 1.112 88 S CA -0.747 57.575 58.200 0.204 0.000 0.925 88 S CB 1.103 64.466 63.200 0.272 0.000 1.067 88 S HN 0.426 nan 8.310 nan 0.000 0.479 89 I N 2.374 123.089 120.570 0.241 0.000 2.476 89 I HA 0.315 4.486 4.170 0.001 0.000 0.281 89 I C -0.770 175.509 176.117 0.269 0.000 1.040 89 I CA -0.792 60.643 61.300 0.225 0.000 1.094 89 I CB 1.558 39.685 38.000 0.212 0.000 1.219 89 I HN 0.254 nan 8.210 nan 0.000 0.450 90 V N 4.751 124.762 119.914 0.161 0.000 2.649 90 V HA 0.098 4.218 4.120 0.001 0.000 0.292 90 V C 0.729 176.916 176.094 0.155 0.000 1.055 90 V CA -0.432 61.930 62.300 0.102 0.000 1.023 90 V CB 0.965 32.754 31.823 -0.057 0.000 0.992 90 V HN 0.620 nan 8.190 nan 0.000 0.480 91 H N 7.662 126.704 119.070 -0.045 0.000 3.125 91 H HA 0.019 4.575 4.556 0.001 0.000 0.310 91 H C -1.568 173.680 175.328 -0.133 0.000 0.980 91 H CA -1.062 54.764 56.048 -0.371 0.000 1.422 91 H CB 1.562 30.919 29.762 -0.676 0.000 1.432 91 H HN 0.405 nan 8.280 nan 0.000 0.577 92 P HA -0.084 nan 4.420 nan 0.000 0.221 92 P C 0.609 177.909 177.300 0.000 0.000 1.145 92 P CA 0.984 63.989 63.100 -0.158 0.000 0.795 92 P CB 0.411 31.997 31.700 -0.191 0.000 0.775 93 S N -2.435 113.373 115.700 0.181 0.000 2.602 93 S HA 0.111 4.581 4.470 0.001 0.000 0.240 93 S C 0.131 174.850 174.600 0.197 0.000 0.992 93 S CA -0.638 57.686 58.200 0.206 0.000 0.971 93 S CB -0.803 62.536 63.200 0.232 0.000 0.855 93 S HN 0.176 nan 8.310 nan 0.000 0.481 94 Y N 3.672 124.031 120.300 0.098 0.000 2.729 94 Y HA 0.065 4.615 4.550 0.001 0.000 0.331 94 Y C 0.301 176.198 175.900 -0.005 0.000 1.208 94 Y CA 0.275 58.384 58.100 0.013 0.000 1.521 94 Y CB 0.256 38.721 38.460 0.008 0.000 1.233 94 Y HN 0.104 nan 8.280 nan 0.000 0.539 95 N N 4.129 122.473 118.700 -0.593 0.000 2.479 95 N HA 0.036 4.776 4.740 0.001 0.000 0.261 95 N C 0.029 175.048 175.510 -0.819 0.000 0.979 95 N CA 0.106 52.805 53.050 -0.585 0.000 0.930 95 N CB 1.499 39.822 38.487 -0.274 0.000 1.172 95 N HN 0.789 nan 8.380 nan 0.000 0.499 96 S N 2.518 117.723 115.700 -0.824 0.000 2.607 96 S HA 0.027 4.497 4.470 0.001 0.000 0.224 96 S C 0.937 175.376 174.600 -0.267 0.000 0.969 96 S CA 0.359 58.240 58.200 -0.532 0.000 0.927 96 S CB -0.179 62.881 63.200 -0.234 0.000 0.772 96 S HN 0.606 nan 8.310 nan 0.000 0.533 97 N N 1.442 119.979 118.700 -0.272 0.000 2.278 97 N HA -0.012 4.728 4.740 0.001 0.000 0.181 97 N C 1.782 177.130 175.510 -0.271 0.000 1.023 97 N CA 1.406 54.324 53.050 -0.219 0.000 0.862 97 N CB -0.119 38.263 38.487 -0.175 0.000 1.003 97 N HN 0.643 nan 8.380 nan 0.000 0.431 98 T N -1.250 113.139 114.554 -0.274 0.000 3.065 98 T HA 0.229 4.580 4.350 0.001 0.000 0.252 98 T C 0.867 175.366 174.700 -0.336 0.000 1.099 98 T CA -0.087 61.834 62.100 -0.298 0.000 1.063 98 T CB -0.129 68.623 68.868 -0.192 0.000 0.948 98 T HN 0.165 nan 8.240 nan 0.000 0.506 99 L N 0.712 121.778 121.223 -0.262 0.000 4.232 99 L HA -0.193 4.147 4.340 0.001 0.000 0.415 99 L C 0.374 177.276 176.870 0.053 0.000 1.168 99 L CA 0.280 55.077 54.840 -0.071 0.000 0.966 99 L CB -2.353 39.635 42.059 -0.119 0.000 2.052 99 L HN 0.604 nan 8.230 nan 0.000 0.887 100 N N 1.193 119.880 118.700 -0.022 0.000 2.497 100 N HA 0.132 4.873 4.740 0.001 0.000 0.271 100 N C 0.507 176.058 175.510 0.069 0.000 1.142 100 N CA 0.397 53.469 53.050 0.036 0.000 0.965 100 N CB 0.308 38.793 38.487 -0.004 0.000 1.077 100 N HN 0.359 nan 8.380 nan 0.000 0.462 101 N N 1.289 120.025 118.700 0.060 0.000 2.758 101 N HA -0.192 4.548 4.740 0.001 0.000 0.248 101 N C -1.376 174.098 175.510 -0.060 0.000 1.076 101 N CA 0.363 53.337 53.050 -0.127 0.000 0.696 101 N CB -0.958 37.342 38.487 -0.311 0.000 0.979 101 N HN 0.610 nan 8.380 nan 0.000 0.550 102 D N 1.028 121.463 120.400 0.058 0.000 2.662 102 D HA 0.246 4.886 4.640 0.001 0.000 0.228 102 D C -0.351 175.870 176.300 -0.132 0.000 1.093 102 D CA 0.298 54.337 54.000 0.065 0.000 1.075 102 D CB -0.132 40.817 40.800 0.249 0.000 1.122 102 D HN 0.536 nan 8.370 nan 0.000 0.475 103 I N 1.450 121.861 120.570 -0.264 0.000 2.656 103 I HA 0.405 4.575 4.170 0.001 0.000 0.292 103 I C -1.632 174.451 176.117 -0.057 0.000 1.144 103 I CA -0.914 60.264 61.300 -0.203 0.000 1.038 103 I CB 1.718 39.480 38.000 -0.397 0.000 1.244 103 I HN 0.028 nan 8.210 nan 0.000 0.420 104 M N 7.306 126.950 119.600 0.074 0.000 2.446 104 M HA 0.496 4.976 4.480 0.001 0.000 0.294 104 M C -2.203 174.241 176.300 0.240 0.000 1.158 104 M CA -0.767 54.646 55.300 0.188 0.000 0.899 104 M CB 1.942 34.591 32.600 0.081 0.000 1.687 104 M HN 0.415 nan 8.290 nan 0.000 0.455 105 L N 5.286 126.684 121.223 0.291 0.000 2.295 105 L HA 0.608 4.948 4.340 0.001 0.000 0.285 105 L C -0.774 176.311 176.870 0.358 0.000 1.035 105 L CA -0.222 54.789 54.840 0.285 0.000 0.806 105 L CB 1.529 43.669 42.059 0.135 0.000 1.214 105 L HN 0.628 nan 8.230 nan 0.000 0.426 106 I N 3.183 123.959 120.570 0.343 0.000 2.410 106 I HA 0.339 4.509 4.170 0.001 0.000 0.286 106 I C 0.029 176.116 176.117 -0.051 0.000 1.009 106 I CA -0.754 60.639 61.300 0.156 0.000 1.111 106 I CB 1.642 39.697 38.000 0.090 0.000 1.262 106 I HN 0.494 nan 8.210 nan 0.000 0.443 107 K N 6.686 126.835 120.400 -0.420 0.000 2.205 107 K HA 0.516 4.836 4.320 0.001 0.000 0.279 107 K C -0.764 175.556 176.600 -0.465 0.000 1.027 107 K CA -0.548 55.176 56.287 -0.938 0.000 0.932 107 K CB 0.980 32.736 32.500 -1.240 0.000 1.032 107 K HN 0.546 nan 8.250 nan 0.000 0.466 108 L N 4.792 125.763 121.223 -0.420 0.000 2.349 108 L HA 0.128 4.468 4.340 0.001 0.000 0.275 108 L C 1.589 178.337 176.870 -0.203 0.000 1.115 108 L CA -0.052 54.652 54.840 -0.226 0.000 0.820 108 L CB 1.009 42.973 42.059 -0.157 0.000 1.135 108 L HN 0.782 nan 8.230 nan 0.000 0.445 109 K N 1.334 121.655 120.400 -0.131 0.000 2.147 109 K HA -0.102 4.219 4.320 0.001 0.000 0.205 109 K C 0.678 177.229 176.600 -0.083 0.000 1.049 109 K CA 0.813 57.039 56.287 -0.101 0.000 0.936 109 K CB 0.263 32.724 32.500 -0.065 0.000 0.722 109 K HN 0.568 nan 8.250 nan 0.000 0.446 110 S N -0.980 114.677 115.700 -0.072 0.000 2.548 110 S HA 0.581 5.051 4.470 0.001 0.000 0.286 110 S C -1.214 173.354 174.600 -0.053 0.000 1.098 110 S CA -0.785 57.384 58.200 -0.053 0.000 0.930 110 S CB 1.736 64.917 63.200 -0.032 0.000 1.070 110 S HN 0.278 nan 8.310 nan 0.000 0.480 111 A N 2.938 125.734 122.820 -0.041 0.000 2.488 111 A HA 0.615 4.936 4.320 0.001 0.000 0.249 111 A C 0.852 178.428 177.584 -0.014 0.000 1.083 111 A CA 0.188 52.209 52.037 -0.027 0.000 0.768 111 A CB -0.534 18.460 19.000 -0.010 0.000 1.017 111 A HN 1.488 nan 8.150 nan 0.000 0.496 112 A N 2.498 125.316 122.820 -0.004 0.000 2.466 112 A HA 0.469 4.789 4.320 0.001 0.000 0.238 112 A C 0.857 178.446 177.584 0.009 0.000 1.074 112 A CA 0.541 52.582 52.037 0.006 0.000 0.774 112 A CB 0.049 19.062 19.000 0.022 0.000 1.015 112 A HN 1.526 nan 8.150 nan 0.000 0.498 113 S N 1.487 117.190 115.700 0.004 0.000 2.430 113 S HA 0.498 4.969 4.470 0.001 0.000 0.289 113 S C -0.385 174.222 174.600 0.011 0.000 1.143 113 S CA -0.599 57.603 58.200 0.004 0.000 1.067 113 S CB -0.602 62.594 63.200 -0.007 0.000 0.964 113 S HN 0.485 nan 8.310 nan 0.000 0.485 114 L N 7.020 128.254 121.223 0.018 0.000 2.290 114 L HA 0.530 4.871 4.340 0.001 0.000 0.284 114 L C 0.765 177.647 176.870 0.021 0.000 1.078 114 L CA -0.470 54.385 54.840 0.026 0.000 0.815 114 L CB 0.451 42.529 42.059 0.033 0.000 1.162 114 L HN 0.787 nan 8.230 nan 0.000 0.435 115 N N 0.183 118.896 118.700 0.023 0.000 3.418 115 N HA 0.170 4.911 4.740 0.001 0.000 0.316 115 N C 0.537 176.062 175.510 0.024 0.000 1.601 115 N CA -0.234 52.828 53.050 0.019 0.000 0.805 115 N CB 0.952 39.444 38.487 0.010 0.000 1.873 115 N HN 0.388 nan 8.380 nan 0.000 0.615 116 S N 0.339 116.050 115.700 0.020 0.000 2.387 116 S HA -0.176 4.294 4.470 0.001 0.000 0.230 116 S C 1.425 176.038 174.600 0.023 0.000 1.035 116 S CA 1.042 59.255 58.200 0.022 0.000 1.014 116 S CB -0.472 62.738 63.200 0.016 0.000 0.836 116 S HN 0.590 nan 8.310 nan 0.000 0.466 117 R N 0.092 120.603 120.500 0.017 0.000 2.334 117 R HA 0.388 4.728 4.340 0.001 0.000 0.216 117 R C -0.731 175.580 176.300 0.019 0.000 0.905 117 R CA 0.088 56.196 56.100 0.012 0.000 1.064 117 R CB 0.725 31.029 30.300 0.007 0.000 1.046 117 R HN 0.268 nan 8.270 nan 0.000 0.508 118 V N 1.123 121.055 119.914 0.029 0.000 2.380 118 V HA 0.592 4.712 4.120 0.001 0.000 0.272 118 V C -0.694 175.436 176.094 0.061 0.000 1.011 118 V CA -0.779 61.546 62.300 0.042 0.000 0.826 118 V CB 1.182 33.025 31.823 0.032 0.000 1.040 118 V HN 0.196 nan 8.190 nan 0.000 0.441 119 A N 2.954 125.828 122.820 0.091 0.000 2.469 119 A HA 0.919 5.240 4.320 0.001 0.000 0.299 119 A C -0.078 177.596 177.584 0.150 0.000 1.098 119 A CA -0.541 51.562 52.037 0.110 0.000 0.737 119 A CB 1.894 20.965 19.000 0.118 0.000 1.312 119 A HN 0.539 nan 8.150 nan 0.000 0.414 120 S N -0.021 115.748 115.700 0.114 0.000 2.610 120 S HA 0.499 4.970 4.470 0.001 0.000 0.273 120 S C -0.269 174.370 174.600 0.065 0.000 1.274 120 S CA -0.162 58.101 58.200 0.105 0.000 1.023 120 S CB 0.940 64.182 63.200 0.071 0.000 0.962 120 S HN 0.645 nan 8.310 nan 0.000 0.523 121 I N 2.071 122.642 120.570 0.002 0.000 2.359 121 I HA 0.312 4.482 4.170 0.001 0.000 0.294 121 I C 0.087 176.140 176.117 -0.106 0.000 0.987 121 I CA 0.070 61.262 61.300 -0.181 0.000 1.225 121 I CB 1.176 38.856 38.000 -0.534 0.000 1.366 121 I HN 0.523 nan 8.210 nan 0.000 0.466 122 S N 6.701 122.340 115.700 -0.101 0.000 2.568 122 S HA 0.296 4.766 4.470 0.001 0.000 0.282 122 S C -0.212 174.354 174.600 -0.057 0.000 1.338 122 S CA -0.496 57.668 58.200 -0.060 0.000 1.045 122 S CB 0.338 63.509 63.200 -0.049 0.000 0.873 122 S HN 0.423 nan 8.310 nan 0.000 0.516 123 L N 3.942 125.149 121.223 -0.027 0.000 2.417 123 L HA 0.370 4.710 4.340 0.001 0.000 0.268 123 L C -1.845 175.016 176.870 -0.014 0.000 1.158 123 L CA -1.858 52.977 54.840 -0.009 0.000 0.819 123 L CB -0.645 41.417 42.059 0.005 0.000 1.112 123 L HN 0.397 nan 8.230 nan 0.000 0.458 124 P HA 0.234 nan 4.420 nan 0.000 0.272 124 P C -0.490 176.803 177.300 -0.013 0.000 1.230 124 P CA -0.417 62.673 63.100 -0.018 0.000 0.788 124 P CB 0.424 32.113 31.700 -0.018 0.000 0.949 128 c N 3.118 121.684 118.600 -0.058 0.000 2.644 128 c HA 0.718 5.289 4.570 0.001 0.000 0.417 128 c C 1.293 175.317 174.090 -0.109 0.000 1.304 128 c CA -0.046 56.230 56.329 -0.088 0.000 2.035 128 c CB -0.474 41.988 42.510 -0.080 0.000 2.673 128 c HN 0.878 nan 8.230 nan 0.000 0.602 129 A N 3.405 126.128 122.820 -0.161 0.000 2.302 129 A HA 0.638 4.959 4.320 0.001 0.000 0.285 129 A C 0.477 177.963 177.584 -0.163 0.000 1.105 129 A CA -0.198 51.744 52.037 -0.158 0.000 0.816 129 A CB 0.386 19.271 19.000 -0.192 0.000 1.067 129 A HN 1.058 nan 8.150 nan 0.000 0.489 133 G N 0.798 109.576 108.800 -0.036 0.000 2.217 133 G HA2 -0.114 3.846 3.960 0.001 0.000 0.246 133 G HA3 -0.114 3.846 3.960 0.001 0.000 0.246 133 G C 0.522 175.398 174.900 -0.040 0.000 0.990 133 G CA 0.641 45.719 45.100 -0.036 0.000 0.627 133 G HN 1.764 nan 8.290 nan 0.000 0.522 134 T N 3.340 117.864 114.554 -0.050 0.000 2.829 134 T HA 0.371 4.721 4.350 0.001 0.000 0.293 134 T C 0.450 175.123 174.700 -0.046 0.000 0.970 134 T CA 0.204 62.273 62.100 -0.052 0.000 1.168 134 T CB 0.964 69.787 68.868 -0.075 0.000 0.911 134 T HN 0.304 nan 8.240 nan 0.000 0.535 135 Q N 2.228 122.009 119.800 -0.031 0.000 2.297 135 Q HA 0.238 4.578 4.340 0.001 0.000 0.267 135 Q C -0.284 175.707 176.000 -0.016 0.000 1.006 135 Q CA 0.056 55.848 55.803 -0.019 0.000 0.896 135 Q CB 0.642 29.380 28.738 -0.001 0.000 1.186 135 Q HN 0.704 nan 8.270 nan 0.000 0.392 136 c N 2.391 120.984 118.600 -0.012 0.000 2.667 136 c HA 0.570 5.141 4.570 0.001 0.000 0.323 136 c C -0.180 173.914 174.090 0.007 0.000 1.214 136 c CA -0.911 55.410 56.329 -0.012 0.000 1.721 136 c CB 1.273 43.765 42.510 -0.030 0.000 2.275 136 c HN 0.744 nan 8.230 nan 0.000 0.491 137 L N 2.809 124.041 121.223 0.015 0.000 2.265 137 L HA 0.639 4.979 4.340 0.001 0.000 0.289 137 L C -0.673 176.195 176.870 -0.002 0.000 1.033 137 L CA 0.154 55.013 54.840 0.031 0.000 0.814 137 L CB 0.153 42.255 42.059 0.072 0.000 1.203 137 L HN 0.543 nan 8.230 nan 0.000 0.423 138 I N 4.428 124.977 120.570 -0.036 0.000 2.377 138 I HA 0.541 4.712 4.170 0.001 0.000 0.293 138 I C -0.086 175.980 176.117 -0.084 0.000 0.987 138 I CA -0.250 61.012 61.300 -0.063 0.000 1.185 138 I CB 1.633 39.586 38.000 -0.078 0.000 1.341 138 I HN 0.699 nan 8.210 nan 0.000 0.455 139 S N 3.631 119.283 115.700 -0.080 0.000 2.570 139 S HA 1.015 5.485 4.470 0.001 0.000 0.286 139 S C -0.437 174.059 174.600 -0.173 0.000 1.099 139 S CA -0.685 57.409 58.200 -0.177 0.000 0.913 139 S CB 2.449 65.502 63.200 -0.245 0.000 1.085 139 S HN 1.096 nan 8.310 nan 0.000 0.480 140 G N -0.110 108.505 108.800 -0.308 0.000 2.313 140 G HA2 0.358 4.319 3.960 0.001 0.000 0.296 140 G HA3 0.358 4.319 3.960 0.001 0.000 0.296 140 G C -0.895 173.806 174.900 -0.331 0.000 1.356 140 G CA -0.702 44.251 45.100 -0.246 0.000 0.833 140 G HN 0.629 nan 8.290 nan 0.000 0.552 141 W N 0.256 121.557 121.300 0.002 0.000 2.907 141 W HA 0.272 4.932 4.660 0.000 0.000 0.271 141 W C 1.598 178.166 176.519 0.083 0.000 1.253 141 W CA 0.540 57.868 57.345 -0.029 0.000 1.501 141 W CB 0.347 29.665 29.460 -0.237 0.000 1.047 141 W HN 0.867 nan 8.180 nan 0.000 0.610 142 G N 1.706 110.719 108.800 0.355 0.000 2.771 142 G HA2 -0.196 3.764 3.960 0.001 0.000 0.242 142 G HA3 -0.196 3.764 3.960 0.001 0.000 0.242 142 G C 0.021 174.891 174.900 -0.049 0.000 1.233 142 G CA -0.237 45.031 45.100 0.280 0.000 0.858 142 G HN 0.092 nan 8.290 nan 0.000 0.591 143 N N -1.075 117.350 118.700 -0.459 0.000 2.219 143 N HA -0.035 4.705 4.740 0.001 0.000 0.263 143 N C 1.651 177.001 175.510 -0.266 0.000 1.269 143 N CA 1.087 53.721 53.050 -0.693 0.000 0.831 143 N CB 0.674 38.682 38.487 -0.799 0.000 1.059 143 N HN 0.502 nan 8.380 nan 0.000 0.475 144 T N -0.457 113.970 114.554 -0.211 0.000 3.044 144 T HA 0.155 4.505 4.350 0.001 0.000 0.250 144 T C 0.137 174.794 174.700 -0.071 0.000 1.081 144 T CA 0.275 62.315 62.100 -0.099 0.000 1.040 144 T CB 0.133 68.961 68.868 -0.066 0.000 0.962 144 T HN 0.221 nan 8.240 nan 0.000 0.506 145 K N 2.865 123.213 120.400 -0.088 0.000 2.263 145 K HA 0.379 4.700 4.320 0.001 0.000 0.272 145 K C 1.232 177.816 176.600 -0.027 0.000 1.033 145 K CA -0.052 56.208 56.287 -0.044 0.000 0.884 145 K CB 1.594 34.074 32.500 -0.032 0.000 1.107 145 K HN 0.330 nan 8.250 nan 0.000 0.460 146 S N 1.105 116.799 115.700 -0.010 0.000 2.440 146 S HA -0.094 4.376 4.470 0.001 0.000 0.238 146 S C 0.561 175.167 174.600 0.010 0.000 1.010 146 S CA 0.707 58.910 58.200 0.005 0.000 0.972 146 S CB 0.018 63.223 63.200 0.008 0.000 0.774 146 S HN 0.361 nan 8.310 nan 0.000 0.501 147 S N 0.785 116.490 115.700 0.007 0.000 2.440 147 S HA 0.692 5.162 4.470 0.001 0.000 0.142 147 S C 0.018 174.626 174.600 0.013 0.000 1.578 147 S CA -0.403 57.805 58.200 0.013 0.000 1.260 147 S CB 0.724 63.931 63.200 0.011 0.000 1.407 147 S HN 1.075 nan 8.310 nan 0.000 0.392 148 G N 0.777 109.588 108.800 0.018 0.000 2.340 148 G HA2 0.256 4.216 3.960 0.001 0.000 0.282 148 G HA3 0.256 4.216 3.960 0.001 0.000 0.282 148 G C -1.331 173.586 174.900 0.029 0.000 1.312 148 G CA -0.704 44.411 45.100 0.025 0.000 0.942 148 G HN 0.242 nan 8.290 nan 0.000 0.495 149 T N 0.662 115.246 114.554 0.050 0.000 2.991 149 T HA 0.631 4.981 4.350 0.001 0.000 0.347 149 T C -0.453 174.306 174.700 0.097 0.000 1.122 149 T CA 0.213 62.371 62.100 0.097 0.000 1.062 149 T CB 1.116 70.085 68.868 0.168 0.000 1.043 149 T HN 1.211 nan 8.240 nan 0.000 0.491 150 S N 3.389 119.085 115.700 -0.007 0.000 2.746 150 S HA 0.485 4.956 4.470 0.001 0.000 0.273 150 S C -1.375 173.176 174.600 -0.081 0.000 1.172 150 S CA -0.583 57.625 58.200 0.014 0.000 1.116 150 S CB 0.227 63.423 63.200 -0.007 0.000 1.057 150 S HN 0.575 nan 8.310 nan 0.000 0.483 151 Y N 4.889 125.227 120.300 0.064 0.000 2.504 151 Y HA 0.405 4.956 4.550 0.001 0.000 0.339 151 Y C -1.712 174.239 175.900 0.085 0.000 0.974 151 Y CA -1.707 56.445 58.100 0.087 0.000 1.232 151 Y CB 0.766 39.285 38.460 0.099 0.000 1.108 151 Y HN 0.517 nan 8.280 nan 0.000 0.509 152 P HA 0.133 nan 4.420 nan 0.000 0.274 152 P C -0.269 177.147 177.300 0.194 0.000 1.246 152 P CA -0.190 62.995 63.100 0.140 0.000 0.795 152 P CB 1.425 33.175 31.700 0.083 0.000 1.006 153 D N -1.218 119.280 120.400 0.164 0.000 2.417 153 D HA 0.061 4.702 4.640 0.001 0.000 0.207 153 D C 0.588 177.053 176.300 0.274 0.000 1.075 153 D CA 0.368 54.481 54.000 0.188 0.000 0.851 153 D CB 0.308 41.170 40.800 0.104 0.000 0.976 153 D HN 0.224 nan 8.370 nan 0.000 0.505 154 V N -1.393 118.651 119.914 0.217 0.000 2.966 154 V HA 0.381 4.501 4.120 0.001 0.000 0.317 154 V C 0.402 176.480 176.094 -0.027 0.000 1.070 154 V CA -1.125 61.288 62.300 0.189 0.000 1.008 154 V CB 1.914 33.783 31.823 0.077 0.000 1.070 154 V HN -0.089 nan 8.190 nan 0.000 0.457 155 L N 2.871 123.951 121.223 -0.238 0.000 2.559 155 L HA 0.242 4.582 4.340 0.001 0.000 0.274 155 L C 0.072 176.659 176.870 -0.473 0.000 1.205 155 L CA 0.290 54.694 54.840 -0.727 0.000 0.907 155 L CB 0.379 42.072 42.059 -0.609 0.000 1.153 155 L HN 0.775 nan 8.230 nan 0.000 0.490 156 K N 3.906 124.001 120.400 -0.507 0.000 2.156 156 K HA 0.466 4.786 4.320 0.001 0.000 0.254 156 K C -0.846 175.494 176.600 -0.433 0.000 0.950 156 K CA -0.433 55.629 56.287 -0.375 0.000 0.849 156 K CB 1.969 34.324 32.500 -0.242 0.000 1.100 156 K HN 0.544 nan 8.250 nan 0.000 0.434 157 c N 1.748 119.998 118.600 -0.584 0.000 2.707 157 c HA 0.691 5.261 4.570 0.001 0.000 0.313 157 c C -0.943 172.779 174.090 -0.614 0.000 1.209 157 c CA -0.814 55.109 56.329 -0.678 0.000 1.635 157 c CB 1.425 43.342 42.510 -0.987 0.000 2.206 157 c HN 0.767 nan 8.230 nan 0.000 0.485 158 L N 2.459 123.528 121.223 -0.257 0.000 2.493 158 L HA 0.542 4.882 4.340 0.001 0.000 0.265 158 L C -1.165 175.768 176.870 0.104 0.000 0.954 158 L CA -0.195 54.646 54.840 0.001 0.000 0.844 158 L CB 1.306 43.376 42.059 0.019 0.000 1.302 158 L HN 0.630 nan 8.230 nan 0.000 0.405 159 K N 4.383 124.909 120.400 0.210 0.000 2.265 159 K HA 0.880 5.201 4.320 0.001 0.000 0.267 159 K C -1.042 175.638 176.600 0.133 0.000 0.994 159 K CA -0.519 55.860 56.287 0.153 0.000 0.860 159 K CB 1.813 34.412 32.500 0.165 0.000 1.099 159 K HN 0.716 nan 8.250 nan 0.000 0.448 160 A N 4.164 127.017 122.820 0.054 0.000 2.515 160 A HA 0.652 4.972 4.320 0.001 0.000 0.298 160 A C -2.827 174.715 177.584 -0.070 0.000 1.059 160 A CA -1.706 50.311 52.037 -0.034 0.000 0.698 160 A CB 1.378 20.356 19.000 -0.037 0.000 1.289 160 A HN 0.364 nan 8.150 nan 0.000 0.404 161 P HA 0.388 nan 4.420 nan 0.000 0.274 161 P C -0.510 176.761 177.300 -0.047 0.000 1.231 161 P CA -0.093 62.953 63.100 -0.090 0.000 0.790 161 P CB 0.419 32.049 31.700 -0.117 0.000 0.951 162 I N 2.077 122.642 120.570 -0.008 0.000 2.533 162 I HA 0.030 4.201 4.170 0.001 0.000 0.284 162 I C 0.983 177.122 176.117 0.037 0.000 1.109 162 I CA -0.112 61.227 61.300 0.063 0.000 1.412 162 I CB -0.188 37.798 38.000 -0.024 0.000 1.396 162 I HN 0.109 nan 8.210 nan 0.000 0.543 163 L N 5.417 126.688 121.223 0.081 0.000 2.464 163 L HA 0.174 4.514 4.340 0.001 0.000 0.264 163 L C 0.928 177.829 176.870 0.051 0.000 1.199 163 L CA -0.350 54.515 54.840 0.043 0.000 0.818 163 L CB 0.613 42.698 42.059 0.043 0.000 1.102 163 L HN 0.713 nan 8.230 nan 0.000 0.473 164 S N -0.537 115.179 115.700 0.028 0.000 2.572 164 S HA 0.017 4.488 4.470 0.001 0.000 0.279 164 S C 0.586 175.213 174.600 0.045 0.000 1.341 164 S CA -0.715 57.501 58.200 0.028 0.000 1.043 164 S CB 0.946 64.155 63.200 0.014 0.000 0.887 164 S HN 0.582 nan 8.310 nan 0.000 0.516 165 D N 2.559 122.987 120.400 0.048 0.000 2.158 165 D HA -0.091 4.550 4.640 0.001 0.000 0.197 165 D C 2.033 178.364 176.300 0.051 0.000 0.995 165 D CA 1.661 55.697 54.000 0.061 0.000 0.846 165 D CB -0.646 40.187 40.800 0.054 0.000 0.941 165 D HN 0.604 nan 8.370 nan 0.000 0.456 166 S N 0.075 115.796 115.700 0.035 0.000 2.353 166 S HA -0.185 4.285 4.470 0.001 0.000 0.222 166 S C 2.046 176.660 174.600 0.023 0.000 1.035 166 S CA 1.439 59.656 58.200 0.027 0.000 1.025 166 S CB -0.373 62.838 63.200 0.018 0.000 0.902 166 S HN 0.313 nan 8.310 nan 0.000 0.440 167 S N 0.124 115.835 115.700 0.019 0.000 2.400 167 S HA -0.168 4.303 4.470 0.001 0.000 0.232 167 S C 2.127 176.730 174.600 0.004 0.000 1.025 167 S CA 1.405 59.609 58.200 0.006 0.000 0.993 167 S CB -0.775 62.429 63.200 0.007 0.000 0.808 167 S HN 0.648 nan 8.310 nan 0.000 0.478 168 c N 1.303 119.923 118.600 0.035 0.000 2.489 168 c HA 0.160 4.731 4.570 0.001 0.000 0.279 168 c C 2.635 176.777 174.090 0.087 0.000 1.266 168 c CA 1.098 57.465 56.329 0.062 0.000 1.707 168 c CB -1.189 41.378 42.510 0.094 0.000 2.059 168 c HN 0.665 nan 8.230 nan 0.000 0.481 169 K N 1.113 121.564 120.400 0.085 0.000 2.155 169 K HA -0.079 4.242 4.320 0.001 0.000 0.203 169 K C 2.097 178.735 176.600 0.065 0.000 1.052 169 K CA 1.718 58.067 56.287 0.103 0.000 0.948 169 K CB -0.228 32.322 32.500 0.084 0.000 0.728 169 K HN 0.693 nan 8.250 nan 0.000 0.448 170 S N 0.610 116.323 115.700 0.022 0.000 2.481 170 S HA 0.020 4.491 4.470 0.001 0.000 0.231 170 S C 2.119 176.685 174.600 -0.057 0.000 0.996 170 S CA 0.628 58.826 58.200 -0.004 0.000 0.942 170 S CB 0.036 63.232 63.200 -0.008 0.000 0.768 170 S HN 0.264 nan 8.310 nan 0.000 0.520 171 A N 0.496 123.244 122.820 -0.119 0.000 1.970 171 A HA 0.253 4.573 4.320 0.001 0.000 0.216 171 A C 0.543 177.838 177.584 -0.482 0.000 1.170 171 A CA 0.398 52.236 52.037 -0.333 0.000 0.645 171 A CB -0.407 18.303 19.000 -0.485 0.000 0.816 171 A HN 0.646 nan 8.150 nan 0.000 0.447 172 Y N 0.120 120.451 120.300 0.052 0.000 2.658 172 Y HA 0.316 4.866 4.550 0.001 0.000 0.362 172 Y C -2.637 173.322 175.900 0.098 0.000 1.017 172 Y CA -2.857 55.309 58.100 0.110 0.000 1.134 172 Y CB 0.608 39.197 38.460 0.214 0.000 1.144 172 Y HN 0.115 nan 8.280 nan 0.000 0.655 173 P HA 0.039 nan 4.420 nan 0.000 0.263 173 P C 1.090 178.458 177.300 0.113 0.000 1.195 173 P CA 1.382 64.548 63.100 0.111 0.000 0.762 173 P CB 0.942 32.680 31.700 0.064 0.000 0.799 174 G N 3.182 112.038 108.800 0.093 0.000 2.184 174 G HA2 -0.328 3.633 3.960 0.001 0.000 0.264 174 G HA3 -0.328 3.633 3.960 0.001 0.000 0.264 174 G C 0.768 175.713 174.900 0.075 0.000 0.975 174 G CA 0.332 45.473 45.100 0.068 0.000 0.642 174 G HN 0.572 nan 8.290 nan 0.000 0.536 175 Q N -0.813 119.070 119.800 0.137 0.000 2.280 175 Q HA 0.356 4.696 4.340 0.001 0.000 0.228 175 Q C 0.626 176.756 176.000 0.217 0.000 0.857 175 Q CA 0.003 55.890 55.803 0.141 0.000 0.939 175 Q CB 0.952 29.804 28.738 0.190 0.000 1.114 175 Q HN 0.512 nan 8.270 nan 0.000 0.514 176 I N 2.218 122.916 120.570 0.213 0.000 2.336 176 I HA 0.188 4.359 4.170 0.001 0.000 0.292 176 I C 0.752 176.949 176.117 0.134 0.000 0.991 176 I CA -0.065 61.355 61.300 0.201 0.000 1.227 176 I CB 0.969 39.081 38.000 0.185 0.000 1.366 176 I HN 0.028 nan 8.210 nan 0.000 0.466 177 T N 1.219 115.850 114.554 0.129 0.000 2.910 177 T HA 0.262 4.613 4.350 0.001 0.000 0.279 177 T C 1.228 175.984 174.700 0.094 0.000 0.989 177 T CA -0.135 62.020 62.100 0.092 0.000 0.968 177 T CB 1.349 70.264 68.868 0.078 0.000 1.135 177 T HN 0.581 nan 8.240 nan 0.000 0.562 178 S N 0.295 116.035 115.700 0.066 0.000 2.507 178 S HA -0.070 4.401 4.470 0.001 0.000 0.235 178 S C 1.038 175.678 174.600 0.068 0.000 0.988 178 S CA 0.374 58.606 58.200 0.054 0.000 0.944 178 S CB -0.645 62.566 63.200 0.018 0.000 0.762 178 S HN 0.718 nan 8.310 nan 0.000 0.526 179 N N 0.810 119.566 118.700 0.094 0.000 2.251 179 N HA 0.370 5.111 4.740 0.001 0.000 0.217 179 N C -0.399 175.245 175.510 0.223 0.000 1.124 179 N CA 0.225 53.362 53.050 0.146 0.000 0.843 179 N CB 0.322 38.914 38.487 0.175 0.000 1.024 179 N HN 0.527 nan 8.380 nan 0.000 0.501 180 M N 0.234 119.954 119.600 0.199 0.000 2.619 180 M HA 0.485 4.965 4.480 0.001 0.000 0.297 180 M C -1.094 175.365 176.300 0.265 0.000 1.229 180 M CA -1.028 54.384 55.300 0.185 0.000 0.860 180 M CB 2.581 35.257 32.600 0.127 0.000 1.741 180 M HN -0.043 nan 8.290 nan 0.000 0.462 181 F N -0.949 119.046 119.950 0.076 0.000 2.643 181 F HA 0.878 5.405 4.527 0.001 0.000 0.314 181 F C -1.634 174.210 175.800 0.072 0.000 1.096 181 F CA -1.078 56.969 58.000 0.079 0.000 0.953 181 F CB 1.045 40.102 39.000 0.096 0.000 1.345 181 F HN 0.523 nan 8.300 nan 0.000 0.468 182 c N 1.840 120.550 118.600 0.184 0.000 2.493 182 c HA 0.936 5.507 4.570 0.001 0.000 0.326 182 c C -0.148 174.116 174.090 0.290 0.000 1.200 182 c CA -0.349 56.026 56.329 0.076 0.000 1.739 182 c CB 0.863 43.400 42.510 0.044 0.000 2.300 182 c HN 1.053 nan 8.230 nan 0.000 0.500 183 A N 2.011 125.018 122.820 0.311 0.000 2.569 183 A HA 0.644 4.964 4.320 0.001 0.000 0.282 183 A C -1.279 176.375 177.584 0.117 0.000 1.165 183 A CA -0.346 51.834 52.037 0.238 0.000 0.747 183 A CB 0.135 19.269 19.000 0.223 0.000 1.215 183 A HN 0.789 nan 8.150 nan 0.000 0.431 184 Y N 2.010 122.333 120.300 0.038 0.000 2.377 184 Y HA 0.219 4.770 4.550 0.001 0.000 0.330 184 Y C 1.331 177.234 175.900 0.006 0.000 1.108 184 Y CA -0.218 57.895 58.100 0.022 0.000 1.308 184 Y CB 0.862 39.334 38.460 0.020 0.000 1.216 184 Y HN 0.614 nan 8.280 nan 0.000 0.518 185 L N 2.509 123.805 121.223 0.123 0.000 2.622 185 L HA -0.107 4.233 4.340 0.001 0.000 0.233 185 L C 1.555 178.457 176.870 0.053 0.000 1.156 185 L CA 0.896 55.769 54.840 0.054 0.000 0.866 185 L CB -0.269 41.806 42.059 0.027 0.000 0.980 185 L HN 0.773 nan 8.230 nan 0.000 0.448 186 E N -0.232 120.021 120.200 0.089 0.000 2.474 186 E HA 0.233 4.583 4.350 0.001 0.000 0.195 186 E C 0.806 177.431 176.600 0.041 0.000 1.039 186 E CA 0.294 56.724 56.400 0.049 0.000 0.881 186 E CB 0.286 30.008 29.700 0.035 0.000 0.970 186 E HN 0.157 nan 8.360 nan 0.000 0.486 187 G N 2.500 111.345 108.800 0.075 0.000 2.892 187 G HA2 -0.308 3.652 3.960 0.001 0.000 0.686 187 G HA3 -0.308 3.652 3.960 0.001 0.000 0.686 187 G C -0.623 174.309 174.900 0.054 0.000 1.244 187 G CA -0.182 44.960 45.100 0.070 0.000 0.947 187 G HN 0.288 nan 8.290 nan 0.000 0.584 188 K N 0.604 121.028 120.400 0.039 0.000 5.105 188 K HA -0.108 4.212 4.320 0.001 0.000 0.434 188 K C -0.242 176.447 176.600 0.148 0.000 0.960 188 K CA 1.669 58.009 56.287 0.087 0.000 1.082 188 K CB -0.393 32.169 32.500 0.104 0.000 1.944 188 K HN 0.983 nan 8.250 nan 0.000 0.317 189 D N 0.115 120.572 120.400 0.095 0.000 2.609 189 D HA 0.256 4.896 4.640 0.001 0.000 0.239 189 D C -0.524 175.816 176.300 0.067 0.000 1.229 189 D CA -0.463 53.593 54.000 0.093 0.000 0.808 189 D CB 1.412 42.256 40.800 0.074 0.000 1.448 189 D HN 0.184 nan 8.370 nan 0.000 0.433 190 S N 0.707 116.455 115.700 0.079 0.000 2.481 190 S HA 0.182 4.652 4.470 0.001 0.000 0.243 190 S C 0.381 175.007 174.600 0.044 0.000 1.152 190 S CA -0.747 57.497 58.200 0.073 0.000 1.168 190 S CB -0.715 62.566 63.200 0.134 0.000 0.835 190 S HN 0.567 nan 8.310 nan 0.000 0.474 191 c N 2.669 121.283 118.600 0.024 0.000 2.624 191 c HA 0.372 4.942 4.570 0.001 0.000 0.397 191 c C 1.341 175.455 174.090 0.041 0.000 1.331 191 c CA 0.266 56.610 56.329 0.024 0.000 1.716 191 c CB -1.698 40.830 42.510 0.031 0.000 2.452 191 c HN 0.926 nan 8.230 nan 0.000 0.586 192 Q N 2.687 122.531 119.800 0.072 0.000 2.348 192 Q HA -0.207 4.134 4.340 0.001 0.000 0.221 192 Q C 1.235 177.297 176.000 0.103 0.000 0.735 192 Q CA 1.269 57.141 55.803 0.115 0.000 1.351 192 Q CB -1.754 27.049 28.738 0.110 0.000 1.640 192 Q HN 1.108 nan 8.270 nan 0.000 0.667 193 G N 0.538 109.384 108.800 0.076 0.000 2.776 193 G HA2 0.069 4.030 3.960 0.001 0.000 0.209 193 G HA3 0.069 4.030 3.960 0.001 0.000 0.209 193 G C -0.029 174.939 174.900 0.114 0.000 1.145 193 G CA 0.736 45.872 45.100 0.060 0.000 0.791 193 G HN 0.383 nan 8.290 nan 0.000 0.530 194 D N -1.156 119.351 120.400 0.178 0.000 3.298 194 D HA -0.122 4.519 4.640 0.001 0.000 0.140 194 D C -0.108 176.328 176.300 0.226 0.000 0.891 194 D CA -0.195 53.955 54.000 0.251 0.000 1.772 194 D CB -1.163 39.807 40.800 0.283 0.000 0.770 194 D HN 0.012 nan 8.370 nan 0.000 0.788 195 S N 1.003 116.848 115.700 0.242 0.000 2.558 195 S HA 0.442 4.912 4.470 0.001 0.000 0.293 195 S C 1.758 176.435 174.600 0.128 0.000 1.292 195 S CA 1.283 59.640 58.200 0.262 0.000 1.063 195 S CB 1.041 64.485 63.200 0.405 0.000 0.831 195 S HN 1.129 nan 8.310 nan 0.000 0.499 196 G N 2.092 110.954 108.800 0.104 0.000 2.241 196 G HA2 -0.183 3.777 3.960 0.001 0.000 0.244 196 G HA3 -0.183 3.777 3.960 0.001 0.000 0.244 196 G C 0.406 175.357 174.900 0.085 0.000 0.998 196 G CA -0.081 45.029 45.100 0.016 0.000 0.621 196 G HN 1.127 nan 8.290 nan 0.000 0.519 197 G N 0.768 109.646 108.800 0.130 0.000 2.572 197 G HA2 0.612 4.572 3.960 0.001 0.000 0.261 197 G HA3 0.612 4.572 3.960 0.001 0.000 0.261 197 G C -2.040 172.937 174.900 0.129 0.000 1.197 197 G CA -0.435 44.745 45.100 0.133 0.000 0.870 197 G HN 0.292 nan 8.290 nan 0.000 0.548 198 P HA 0.321 nan 4.420 nan 0.000 0.277 198 P C -0.647 176.690 177.300 0.062 0.000 1.240 198 P CA -0.466 62.714 63.100 0.134 0.000 0.798 198 P CB 1.537 33.390 31.700 0.255 0.000 0.979 199 V N 2.788 122.720 119.914 0.030 0.000 2.349 199 V HA 0.257 4.378 4.120 0.001 0.000 0.284 199 V C -0.022 176.077 176.094 0.008 0.000 1.014 199 V CA -0.607 61.669 62.300 -0.040 0.000 0.826 199 V CB 1.775 33.507 31.823 -0.151 0.000 1.009 199 V HN 0.224 nan 8.190 nan 0.000 0.431 200 V N 4.006 123.923 119.914 0.004 0.000 2.409 200 V HA 0.500 4.620 4.120 0.001 0.000 0.291 200 V C -0.303 175.774 176.094 -0.029 0.000 1.020 200 V CA -0.322 61.960 62.300 -0.030 0.000 0.848 200 V CB 1.719 33.511 31.823 -0.051 0.000 0.990 200 V HN 0.975 nan 8.190 nan 0.000 0.430 201 c N 2.717 121.286 118.600 -0.051 0.000 2.397 201 c HA 0.547 5.118 4.570 0.001 0.000 0.325 201 c C 0.864 174.923 174.090 -0.052 0.000 1.201 201 c CA -0.775 55.524 56.329 -0.050 0.000 1.377 201 c CB 0.603 43.066 42.510 -0.078 0.000 2.038 201 c HN 1.025 nan 8.230 nan 0.000 0.457 202 S N 1.322 117.000 115.700 -0.036 0.000 3.682 202 S HA -0.125 4.345 4.470 0.001 0.000 0.354 202 S C 1.219 175.796 174.600 -0.039 0.000 1.034 202 S CA 1.619 59.799 58.200 -0.033 0.000 1.084 202 S CB -1.508 61.669 63.200 -0.038 0.000 0.903 202 S HN 2.447 nan 8.310 nan 0.000 0.470 203 G N -0.982 107.792 108.800 -0.043 0.000 2.168 203 G HA2 -0.341 3.619 3.960 0.001 0.000 0.263 203 G HA3 -0.341 3.619 3.960 0.001 0.000 0.263 203 G C -0.016 174.821 174.900 -0.105 0.000 0.977 203 G CA 1.148 46.211 45.100 -0.062 0.000 0.659 203 G HN 0.690 nan 8.290 nan 0.000 0.533 210 Q N 2.247 122.057 119.800 0.017 0.000 2.396 210 Q HA 0.486 4.827 4.340 0.001 0.000 0.220 210 Q C 0.623 176.759 176.000 0.227 0.000 0.900 210 Q CA 0.824 56.650 55.803 0.039 0.000 0.925 210 Q CB 1.746 30.420 28.738 -0.105 0.000 1.065 210 Q HN 0.742 nan 8.270 nan 0.000 0.535 211 G N 0.423 109.381 108.800 0.263 0.000 2.619 211 G HA2 0.679 4.639 3.960 0.001 0.000 0.296 211 G HA3 0.679 4.639 3.960 0.001 0.000 0.296 211 G C -1.226 173.794 174.900 0.202 0.000 1.334 211 G CA -0.554 44.769 45.100 0.372 0.000 0.934 211 G HN 0.018 nan 8.290 nan 0.000 0.476 212 I N 0.999 121.699 120.570 0.217 0.000 2.447 212 I HA 0.210 4.381 4.170 0.001 0.000 0.287 212 I C -0.061 176.214 176.117 0.262 0.000 1.023 212 I CA -1.063 60.352 61.300 0.191 0.000 1.083 212 I CB 2.365 40.449 38.000 0.140 0.000 1.245 212 I HN 0.123 nan 8.210 nan 0.000 0.434 213 V N 5.210 125.298 119.914 0.290 0.000 2.442 213 V HA -0.073 4.047 4.120 0.001 0.000 0.272 213 V C 1.051 177.283 176.094 0.231 0.000 0.989 213 V CA 0.762 63.246 62.300 0.308 0.000 1.123 213 V CB 0.295 32.280 31.823 0.271 0.000 1.008 213 V HN 0.981 nan 8.190 nan 0.000 0.469 214 S N 5.600 121.353 115.700 0.087 0.000 2.559 214 S HA 0.286 4.757 4.470 0.001 0.000 0.212 214 S C 0.277 174.961 174.600 0.140 0.000 0.994 214 S CA 0.189 58.505 58.200 0.194 0.000 0.903 214 S CB 0.416 63.716 63.200 0.165 0.000 0.861 214 S HN 0.877 nan 8.310 nan 0.000 0.601 215 W N -0.732 120.424 121.300 -0.239 0.000 2.874 215 W HA 0.621 5.281 4.660 0.000 0.000 0.403 215 W C -0.949 175.395 176.519 -0.293 0.000 1.144 215 W CA -0.600 56.587 57.345 -0.264 0.000 1.175 215 W CB 0.453 29.744 29.460 -0.281 0.000 1.483 215 W HN 0.555 nan 8.180 nan 0.000 0.591 216 G N 1.418 110.228 108.800 0.017 0.000 1.974 216 G HA2 0.359 4.320 3.960 0.001 0.000 0.303 216 G HA3 0.359 4.320 3.960 0.001 0.000 0.303 216 G C -1.200 173.791 174.900 0.152 0.000 2.080 216 G CA -0.111 44.895 45.100 -0.157 0.000 0.896 216 G HN 0.657 nan 8.290 nan 0.000 0.514 220 c N -0.369 118.274 118.600 0.071 0.000 4.312 220 c HA 0.457 5.028 4.570 0.001 0.000 0.385 220 c C -0.588 173.526 174.090 0.039 0.000 2.951 220 c CA 0.318 56.676 56.329 0.050 0.000 1.604 220 c CB -0.972 41.560 42.510 0.038 0.000 2.010 220 c HN 0.923 nan 8.230 nan 0.000 0.346 221 Q N 0.091 119.909 119.800 0.030 0.000 2.962 221 Q HA 0.215 4.555 4.340 0.001 0.000 0.270 221 Q C -1.003 175.000 176.000 0.006 0.000 0.949 221 Q CA -0.372 55.442 55.803 0.017 0.000 0.829 221 Q CB 0.427 29.177 28.738 0.020 0.000 1.869 221 Q HN 0.331 nan 8.270 nan 0.000 0.494 222 K N 2.196 122.596 120.400 -0.000 0.000 2.395 222 K HA 0.088 4.408 4.320 0.001 0.000 0.283 222 K C -0.521 176.061 176.600 -0.030 0.000 1.068 222 K CA 0.661 56.945 56.287 -0.006 0.000 1.039 222 K CB -0.162 32.336 32.500 -0.004 0.000 0.924 222 K HN 0.641 nan 8.250 nan 0.000 0.468 223 N N 3.277 121.955 118.700 -0.036 0.000 2.780 223 N HA -0.136 4.604 4.740 0.001 0.000 0.248 223 N C -1.349 174.057 175.510 -0.173 0.000 1.102 223 N CA 0.678 53.676 53.050 -0.087 0.000 0.697 223 N CB -0.292 38.140 38.487 -0.093 0.000 1.028 223 N HN 0.578 nan 8.380 nan 0.000 0.554 224 K N 0.161 120.490 120.400 -0.118 0.000 2.753 224 K HA 0.344 4.665 4.320 0.001 0.000 0.185 224 K C -2.355 174.243 176.600 -0.004 0.000 1.071 224 K CA -1.198 55.007 56.287 -0.136 0.000 0.999 224 K CB 1.913 34.398 32.500 -0.026 0.000 1.244 224 K HN 0.084 nan 8.250 nan 0.000 0.594 225 P HA 0.045 nan 4.420 nan 0.000 0.282 225 P C 0.521 177.806 177.300 -0.024 0.000 1.286 225 P CA -0.238 62.874 63.100 0.021 0.000 0.777 225 P CB 0.569 32.276 31.700 0.011 0.000 1.184 226 G N -1.156 107.583 108.800 -0.102 0.000 2.444 226 G HA2 0.482 4.442 3.960 0.001 0.000 0.268 226 G HA3 0.482 4.442 3.960 0.001 0.000 0.268 226 G C -0.972 173.406 174.900 -0.871 0.000 1.203 226 G CA -0.375 44.476 45.100 -0.415 0.000 0.835 226 G HN 0.300 nan 8.290 nan 0.000 0.543 227 V N 1.926 121.072 119.914 -1.279 0.000 2.444 227 V HA 0.425 4.545 4.120 0.001 0.000 0.294 227 V C -1.153 174.126 176.094 -1.359 0.000 1.022 227 V CA -0.801 60.680 62.300 -1.364 0.000 0.850 227 V CB 0.754 31.469 31.823 -1.847 0.000 0.992 227 V HN 0.631 nan 8.190 nan 0.000 0.426 228 Y N 0.884 120.793 120.300 -0.651 0.000 2.429 228 Y HA 0.531 5.081 4.550 0.001 0.000 0.342 228 Y C 0.869 176.586 175.900 -0.304 0.000 1.004 228 Y CA -1.036 56.712 58.100 -0.586 0.000 1.075 228 Y CB 1.575 39.405 38.460 -1.050 0.000 1.214 228 Y HN 0.525 nan 8.280 nan 0.000 0.455 229 T N 3.065 117.673 114.554 0.091 0.000 2.799 229 T HA 0.036 4.387 4.350 0.001 0.000 0.296 229 T C 0.227 175.146 174.700 0.364 0.000 0.947 229 T CA -0.504 61.716 62.100 0.200 0.000 1.141 229 T CB 0.062 69.007 68.868 0.128 0.000 0.891 229 T HN 0.419 nan 8.240 nan 0.000 0.533 230 K N 4.375 125.044 120.400 0.448 0.000 2.083 230 K HA 0.138 4.459 4.320 0.001 0.000 0.246 230 K C 1.093 177.925 176.600 0.387 0.000 1.160 230 K CA -0.289 56.284 56.287 0.476 0.000 1.060 230 K CB -0.258 32.454 32.500 0.353 0.000 1.417 230 K HN 0.406 nan 8.250 nan 0.000 0.329 231 V N 2.618 122.756 119.914 0.373 0.000 2.546 231 V HA -0.358 3.763 4.120 0.001 0.000 0.254 231 V C 2.285 178.530 176.094 0.250 0.000 1.076 231 V CA 1.950 64.463 62.300 0.356 0.000 1.087 231 V CB -1.088 30.877 31.823 0.236 0.000 0.674 231 V HN 0.960 nan 8.190 nan 0.000 0.470 232 c N 0.017 118.693 118.600 0.126 0.000 2.449 232 c HA -0.013 4.557 4.570 0.001 0.000 0.283 232 c C 2.175 176.257 174.090 -0.013 0.000 1.453 232 c CA 0.401 56.755 56.329 0.043 0.000 1.779 232 c CB -1.649 40.855 42.510 -0.011 0.000 1.779 232 c HN 0.577 nan 8.230 nan 0.000 0.546 233 N N 0.023 118.665 118.700 -0.097 0.000 2.446 233 N HA 0.059 4.800 4.740 0.001 0.000 0.179 233 N C 0.733 175.983 175.510 -0.434 0.000 1.054 233 N CA 0.986 53.834 53.050 -0.337 0.000 0.905 233 N CB -0.328 37.820 38.487 -0.565 0.000 0.973 233 N HN 0.726 nan 8.380 nan 0.000 0.448 234 Y N -0.729 119.637 120.300 0.110 0.000 2.467 234 Y HA 0.256 4.807 4.550 0.000 0.000 0.250 234 Y C 1.847 177.897 175.900 0.250 0.000 1.155 234 Y CA -0.274 57.951 58.100 0.208 0.000 1.249 234 Y CB 0.158 38.760 38.460 0.237 0.000 1.146 234 Y HN -0.207 nan 8.280 nan 0.000 0.524 235 V N -0.841 119.206 119.914 0.222 0.000 2.407 235 V HA -0.278 3.843 4.120 0.001 0.000 0.248 235 V C 2.049 178.216 176.094 0.121 0.000 1.055 235 V CA 2.409 64.801 62.300 0.153 0.000 1.049 235 V CB -0.611 31.259 31.823 0.078 0.000 0.662 235 V HN 0.360 nan 8.190 nan 0.000 0.455 236 S N -1.481 114.296 115.700 0.128 0.000 2.383 236 S HA -0.223 4.247 4.470 0.001 0.000 0.227 236 S C 1.483 176.165 174.600 0.136 0.000 1.026 236 S CA 1.520 59.779 58.200 0.097 0.000 0.981 236 S CB -0.450 62.803 63.200 0.088 0.000 0.818 236 S HN 0.785 nan 8.310 nan 0.000 0.472 237 W N 2.593 123.935 121.300 0.070 0.000 2.335 237 W HA -0.096 4.565 4.660 0.001 0.000 0.311 237 W C 1.661 178.191 176.519 0.019 0.000 1.213 237 W CA 1.123 58.517 57.345 0.081 0.000 1.274 237 W CB -0.533 29.061 29.460 0.223 0.000 1.148 237 W HN 0.188 nan 8.180 nan 0.000 0.498 238 I N 0.673 121.245 120.570 0.003 0.000 2.179 238 I HA -0.342 3.828 4.170 0.001 0.000 0.242 238 I C 2.427 178.317 176.117 -0.379 0.000 1.088 238 I CA 1.758 62.875 61.300 -0.306 0.000 1.357 238 I CB -0.709 37.273 38.000 -0.030 0.000 1.051 238 I HN -0.045 nan 8.210 nan 0.000 0.409 239 K N 0.441 120.718 120.400 -0.205 0.000 2.025 239 K HA -0.184 4.136 4.320 0.001 0.000 0.207 239 K C 2.216 178.672 176.600 -0.239 0.000 1.049 239 K CA 1.328 57.494 56.287 -0.202 0.000 0.933 239 K CB -0.196 32.245 32.500 -0.100 0.000 0.714 239 K HN 0.375 nan 8.250 nan 0.000 0.438 240 Q N 0.024 119.703 119.800 -0.202 0.000 2.061 240 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 240 Q C 2.128 177.957 176.000 -0.284 0.000 0.984 240 Q CA 1.869 57.561 55.803 -0.185 0.000 0.846 240 Q CB -0.184 28.490 28.738 -0.107 0.000 0.902 240 Q HN 0.315 nan 8.270 nan 0.000 0.421 241 T N 1.929 116.198 114.554 -0.476 0.000 2.746 241 T HA -0.120 4.231 4.350 0.001 0.000 0.267 241 T C 1.975 176.319 174.700 -0.593 0.000 1.039 241 T CA 1.423 63.175 62.100 -0.580 0.000 1.142 241 T CB -0.291 67.987 68.868 -0.982 0.000 0.866 241 T HN 0.469 nan 8.240 nan 0.000 0.444 242 I N 0.009 120.111 120.570 -0.780 0.000 2.546 242 I HA 0.105 4.276 4.170 0.001 0.000 0.255 242 I C 2.570 178.424 176.117 -0.440 0.000 1.163 242 I CA 1.152 61.816 61.300 -1.060 0.000 1.457 242 I CB -0.552 36.570 38.000 -1.463 0.000 1.092 242 I HN 0.106 nan 8.210 nan 0.000 0.434 243 A N 0.938 123.584 122.820 -0.290 0.000 2.016 243 A HA 0.009 4.329 4.320 0.001 0.000 0.217 243 A C 2.289 179.834 177.584 -0.065 0.000 1.162 243 A CA 1.456 53.418 52.037 -0.125 0.000 0.662 243 A CB -0.507 18.428 19.000 -0.108 0.000 0.812 243 A HN 0.496 nan 8.150 nan 0.000 0.450 244 S N 0.123 115.765 115.700 -0.097 0.000 2.548 244 S HA 0.128 4.598 4.470 0.001 0.000 0.215 244 S C 0.627 175.233 174.600 0.011 0.000 0.976 244 S CA -0.294 57.880 58.200 -0.044 0.000 0.908 244 S CB -0.084 63.077 63.200 -0.065 0.000 0.781 244 S HN 0.576 nan 8.310 nan 0.000 0.519 245 N N 0.000 118.735 118.700 0.059 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.172 53.050 0.203 0.000 0.885 245 N CB 0.000 38.662 38.487 0.292 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667