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 1k1n_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 0.000 176.100 176.117 -0.029 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 3.903 123.815 119.914 -0.002 0.000 2.427 17 V HA 0.685 4.809 4.120 0.005 0.000 0.286 17 V C 1.125 177.225 176.094 0.010 0.000 1.034 17 V CA 0.375 62.673 62.300 -0.003 0.000 0.893 17 V CB 1.293 33.120 31.823 0.005 0.000 0.982 17 V HN 1.140 nan 8.190 nan 0.000 0.452 18 G N 3.487 112.287 108.800 0.000 0.000 2.198 18 G HA2 -0.134 3.829 3.960 0.005 0.000 0.260 18 G HA3 -0.134 3.829 3.960 0.005 0.000 0.260 18 G C 0.436 175.354 174.900 0.029 0.000 1.025 18 G CA 0.253 45.354 45.100 0.001 0.000 0.769 18 G HN 1.312 nan 8.290 nan 0.000 0.507 19 G N -0.867 107.952 108.800 0.031 0.000 2.702 19 G HA2 0.900 4.863 3.960 0.005 0.000 0.254 19 G HA3 0.900 4.863 3.960 0.005 0.000 0.254 19 G C -0.369 174.605 174.900 0.123 0.000 1.380 19 G CA -0.535 44.603 45.100 0.064 0.000 1.042 19 G HN 1.255 nan 8.290 nan 0.000 0.557 20 Y N -3.090 117.192 120.300 -0.030 0.000 2.609 20 Y HA 0.682 5.234 4.550 0.003 0.000 0.342 20 Y C -0.127 175.749 175.900 -0.041 0.000 1.058 20 Y CA -1.312 56.770 58.100 -0.030 0.000 1.055 20 Y CB 0.819 39.264 38.460 -0.025 0.000 1.292 20 Y HN 0.400 nan 8.280 nan 0.000 0.476 21 T N 1.774 116.341 114.554 0.021 0.000 2.769 21 T HA 0.060 4.413 4.350 0.005 0.000 0.293 21 T C 0.853 175.506 174.700 -0.078 0.000 0.931 21 T CA -0.295 61.765 62.100 -0.065 0.000 1.139 21 T CB 0.251 69.126 68.868 0.012 0.000 0.881 21 T HN 0.916 nan 8.240 nan 0.000 0.532 22 c N 2.797 121.252 118.600 -0.240 0.000 2.413 22 c HA 0.305 4.878 4.570 0.005 0.000 0.277 22 c C 1.716 175.790 174.090 -0.028 0.000 1.228 22 c CA 0.638 56.854 56.329 -0.187 0.000 1.731 22 c CB -1.619 40.738 42.510 -0.254 0.000 2.042 22 c HN 1.246 nan 8.230 nan 0.000 0.468 23 G N -1.120 107.656 108.800 -0.040 0.000 2.697 23 G HA2 0.443 4.406 3.960 0.005 0.000 0.684 23 G HA3 0.443 4.406 3.960 0.005 0.000 0.684 23 G C -0.551 174.339 174.900 -0.018 0.000 1.274 23 G CA -0.455 44.644 45.100 -0.003 0.000 0.806 23 G HN 1.079 nan 8.290 nan 0.000 0.644 24 A N 2.138 124.959 122.820 0.003 0.000 2.561 24 A HA 0.460 4.783 4.320 0.005 0.000 0.251 24 A C 1.489 179.072 177.584 -0.002 0.000 1.062 24 A CA 1.129 53.172 52.037 0.011 0.000 0.761 24 A CB -0.300 18.714 19.000 0.024 0.000 0.986 24 A HN 1.973 nan 8.150 nan 0.000 0.510 25 N N 1.184 119.878 118.700 -0.009 0.000 2.714 25 N HA -0.202 4.541 4.740 0.005 0.000 0.250 25 N C 0.867 176.350 175.510 -0.046 0.000 1.117 25 N CA 1.581 54.616 53.050 -0.024 0.000 0.719 25 N CB -1.819 36.667 38.487 -0.001 0.000 1.081 25 N HN 1.060 nan 8.380 nan 0.000 0.557 26 T N -3.953 110.565 114.554 -0.061 0.000 3.088 26 T HA 0.208 4.561 4.350 0.005 0.000 0.259 26 T C 0.866 175.504 174.700 -0.103 0.000 1.122 26 T CA 0.415 62.484 62.100 -0.051 0.000 1.095 26 T CB 0.422 69.276 68.868 -0.023 0.000 0.930 26 T HN 0.047 nan 8.240 nan 0.000 0.508 27 V N 3.679 123.466 119.914 -0.211 0.000 2.320 27 V HA 0.284 4.407 4.120 0.005 0.000 0.257 27 V C -1.505 174.269 176.094 -0.533 0.000 0.996 27 V CA -1.708 60.314 62.300 -0.463 0.000 0.928 27 V CB 1.037 32.563 31.823 -0.496 0.000 1.169 27 V HN 0.180 nan 8.190 nan 0.000 0.475 28 P HA -0.183 nan 4.420 nan 0.000 0.220 28 P C 0.997 178.240 177.300 -0.096 0.000 1.144 28 P CA 1.516 64.532 63.100 -0.140 0.000 0.800 28 P CB 0.057 31.755 31.700 -0.005 0.000 0.772 29 Y N -1.464 118.858 120.300 0.036 0.000 2.466 29 Y HA 0.415 4.968 4.550 0.004 0.000 0.272 29 Y C 1.170 177.104 175.900 0.058 0.000 1.169 29 Y CA -1.150 56.978 58.100 0.047 0.000 1.285 29 Y CB -1.268 37.216 38.460 0.039 0.000 1.078 29 Y HN -0.134 nan 8.280 nan 0.000 0.523 30 Q N 2.817 122.484 119.800 -0.221 0.000 2.296 30 Q HA 0.419 4.762 4.340 0.005 0.000 0.262 30 Q C -0.465 175.614 176.000 0.131 0.000 0.981 30 Q CA -0.484 55.292 55.803 -0.045 0.000 0.905 30 Q CB 1.256 29.855 28.738 -0.231 0.000 1.186 30 Q HN 0.358 nan 8.270 nan 0.000 0.399 31 V N 1.128 121.164 119.914 0.203 0.000 2.919 31 V HA 0.845 4.968 4.120 0.005 0.000 0.316 31 V C -0.782 175.485 176.094 0.289 0.000 1.077 31 V CA -0.670 61.758 62.300 0.215 0.000 0.977 31 V CB 2.103 34.002 31.823 0.127 0.000 1.039 31 V HN 0.735 nan 8.190 nan 0.000 0.441 32 S N 3.264 119.054 115.700 0.150 0.000 2.478 32 S HA 0.673 5.146 4.470 0.005 0.000 0.312 32 S C -0.707 173.823 174.600 -0.116 0.000 1.094 32 S CA -0.756 57.474 58.200 0.051 0.000 1.081 32 S CB 0.611 63.632 63.200 -0.298 0.000 1.007 32 S HN 0.804 nan 8.310 nan 0.000 0.475 33 L N 5.511 126.547 121.223 -0.310 0.000 2.265 33 L HA 0.474 4.818 4.340 0.005 0.000 0.288 33 L C 0.713 177.217 176.870 -0.609 0.000 1.058 33 L CA -0.567 53.950 54.840 -0.537 0.000 0.809 33 L CB 0.684 42.190 42.059 -0.922 0.000 1.179 33 L HN 0.668 nan 8.230 nan 0.000 0.429 38 G N 0.575 109.157 108.800 -0.364 0.000 2.238 38 G HA2 -0.076 3.888 3.960 0.005 0.000 0.217 38 G HA3 -0.076 3.888 3.960 0.005 0.000 0.217 38 G C -0.221 174.653 174.900 -0.042 0.000 0.996 38 G CA 0.568 45.568 45.100 -0.166 0.000 0.632 38 G HN 1.826 nan 8.290 nan 0.000 0.503 39 Y N -2.039 118.246 120.300 -0.025 0.000 2.677 39 Y HA 0.713 5.266 4.550 0.005 0.000 0.334 39 Y C -0.440 175.491 175.900 0.052 0.000 1.196 39 Y CA -1.383 56.708 58.100 -0.014 0.000 1.059 39 Y CB 0.179 38.627 38.460 -0.020 0.000 1.315 39 Y HN 0.427 nan 8.280 nan 0.000 0.455 40 H N 2.311 121.412 119.070 0.051 0.000 2.848 40 H HA 0.310 4.869 4.556 0.005 0.000 0.317 40 H C -0.135 175.307 175.328 0.190 0.000 1.046 40 H CA 0.082 56.099 56.048 -0.050 0.000 1.470 40 H CB 0.528 30.184 29.762 -0.177 0.000 1.483 40 H HN 0.671 nan 8.280 nan 0.000 0.548 41 F N 1.140 120.788 119.950 -0.503 0.000 2.789 41 F HA 0.441 4.971 4.527 0.006 0.000 0.320 41 F C -0.358 175.216 175.800 -0.376 0.000 1.079 41 F CA -0.671 57.167 58.000 -0.270 0.000 1.205 41 F CB 0.095 39.069 39.000 -0.044 0.000 1.046 41 F HN 0.444 nan 8.300 nan 0.000 0.586 42 c N 0.534 118.441 118.600 -1.155 0.000 3.311 42 c HA 0.771 5.344 4.570 0.005 0.000 0.325 42 c C 0.629 174.516 174.090 -0.338 0.000 1.352 42 c CA -0.553 55.421 56.329 -0.591 0.000 1.308 42 c CB 1.173 43.398 42.510 -0.475 0.000 1.619 42 c HN 0.681 nan 8.230 nan 0.000 0.469 43 G N -0.196 108.614 108.800 0.017 0.000 2.613 43 G HA2 0.844 4.807 3.960 0.005 0.000 0.303 43 G HA3 0.844 4.807 3.960 0.005 0.000 0.303 43 G C -0.307 174.633 174.900 0.066 0.000 1.312 43 G CA 0.138 45.353 45.100 0.191 0.000 1.036 43 G HN 1.494 nan 8.290 nan 0.000 0.513 44 G N -1.958 106.913 108.800 0.118 0.000 2.451 44 G HA2 0.508 4.471 3.960 0.005 0.000 0.292 44 G HA3 0.508 4.471 3.960 0.005 0.000 0.292 44 G C -1.408 173.580 174.900 0.147 0.000 1.427 44 G CA -0.297 44.860 45.100 0.095 0.000 0.792 44 G HN 0.890 nan 8.290 nan 0.000 0.498 45 S N -0.630 115.161 115.700 0.151 0.000 2.532 45 S HA 0.541 5.014 4.470 0.005 0.000 0.299 45 S C -0.780 173.923 174.600 0.173 0.000 1.105 45 S CA -0.501 57.820 58.200 0.201 0.000 1.018 45 S CB 1.706 65.007 63.200 0.170 0.000 1.021 45 S HN 0.758 nan 8.310 nan 0.000 0.483 46 L N 5.093 126.435 121.223 0.199 0.000 2.315 46 L HA 0.434 4.778 4.340 0.005 0.000 0.283 46 L C 0.722 177.679 176.870 0.144 0.000 1.089 46 L CA 0.156 55.095 54.840 0.165 0.000 0.833 46 L CB 0.086 42.240 42.059 0.159 0.000 1.170 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 I N 1.904 122.553 120.570 0.133 0.000 3.645 47 I HA 0.281 4.454 4.170 0.005 0.000 0.300 47 I C 0.247 176.420 176.117 0.093 0.000 1.260 47 I CA -0.053 61.302 61.300 0.091 0.000 1.365 47 I CB -0.247 37.794 38.000 0.068 0.000 1.077 47 I HN 0.712 nan 8.210 nan 0.000 0.439 48 N N 0.319 119.100 118.700 0.134 0.000 3.185 48 N HA 0.017 4.760 4.740 0.005 0.000 0.238 48 N C 0.275 175.865 175.510 0.134 0.000 1.451 48 N CA 0.121 53.247 53.050 0.128 0.000 0.888 48 N CB 1.108 39.676 38.487 0.135 0.000 1.413 48 N HN -0.029 nan 8.380 nan 0.000 0.511 49 S N -0.683 115.078 115.700 0.102 0.000 2.441 49 S HA -0.280 4.193 4.470 0.005 0.000 0.242 49 S C 1.140 175.769 174.600 0.048 0.000 1.018 49 S CA 1.635 59.878 58.200 0.071 0.000 0.988 49 S CB -0.356 62.875 63.200 0.052 0.000 0.778 49 S HN 0.731 nan 8.310 nan 0.000 0.498 50 Q N -1.391 118.449 119.800 0.066 0.000 2.103 50 Q HA 0.320 4.663 4.340 0.005 0.000 0.219 50 Q C -1.406 174.454 176.000 -0.233 0.000 0.784 50 Q CA -0.465 55.287 55.803 -0.085 0.000 1.014 50 Q CB 0.751 29.407 28.738 -0.138 0.000 1.183 50 Q HN 0.648 nan 8.270 nan 0.000 0.469 51 W N -0.063 121.241 121.300 0.007 0.000 2.883 51 W HA 0.604 5.267 4.660 0.005 0.000 0.335 51 W C -0.948 175.581 176.519 0.017 0.000 1.083 51 W CA -0.669 56.677 57.345 0.002 0.000 1.233 51 W CB 1.710 31.158 29.460 -0.019 0.000 1.412 51 W HN -0.300 nan 8.180 nan 0.000 0.490 52 V N 3.661 123.740 119.914 0.274 0.000 2.604 52 V HA 0.558 4.681 4.120 0.005 0.000 0.305 52 V C -0.882 175.329 176.094 0.195 0.000 1.043 52 V CA -1.158 61.252 62.300 0.185 0.000 0.888 52 V CB 1.844 33.733 31.823 0.110 0.000 0.995 52 V HN 0.320 nan 8.190 nan 0.000 0.429 53 V N 4.036 124.041 119.914 0.152 0.000 2.513 53 V HA 0.889 5.013 4.120 0.005 0.000 0.299 53 V C -0.089 176.063 176.094 0.096 0.000 1.035 53 V CA 0.468 62.848 62.300 0.133 0.000 0.889 53 V CB 1.953 33.847 31.823 0.117 0.000 0.988 53 V HN 1.040 nan 8.190 nan 0.000 0.440 54 S N 4.179 119.922 115.700 0.071 0.000 2.880 54 S HA 0.870 5.343 4.470 0.005 0.000 0.308 54 S C -0.561 174.014 174.600 -0.042 0.000 1.195 54 S CA -0.024 58.184 58.200 0.014 0.000 0.866 54 S CB 1.591 64.787 63.200 -0.007 0.000 1.254 54 S HN 1.535 nan 8.310 nan 0.000 0.571 55 A N 0.669 123.406 122.820 -0.138 0.000 2.310 55 A HA 0.731 5.054 4.320 0.005 0.000 0.299 55 A C 1.171 178.580 177.584 -0.291 0.000 1.147 55 A CA 0.184 52.069 52.037 -0.254 0.000 0.818 55 A CB 0.382 19.090 19.000 -0.488 0.000 1.096 55 A HN 1.346 nan 8.150 nan 0.000 0.495 56 A N 1.200 123.796 122.820 -0.374 0.000 2.019 56 A HA -0.166 4.157 4.320 0.005 0.000 0.219 56 A C 1.705 179.060 177.584 -0.381 0.000 1.164 56 A CA 1.748 53.471 52.037 -0.525 0.000 0.644 56 A CB -1.004 17.261 19.000 -1.225 0.000 0.805 56 A HN 1.083 nan 8.150 nan 0.000 0.449 57 H N -2.536 116.394 119.070 -0.233 0.000 2.563 57 H HA 0.012 4.571 4.556 0.005 0.000 0.272 57 H C 1.166 176.561 175.328 0.111 0.000 1.005 57 H CA 1.093 57.164 56.048 0.039 0.000 1.171 57 H CB -0.471 29.372 29.762 0.136 0.000 1.351 57 H HN 0.406 nan 8.280 nan 0.000 0.602 58 c N 0.808 119.368 118.600 -0.066 0.000 2.791 58 c HA 0.090 4.663 4.570 0.005 0.000 0.270 58 c C 0.836 175.049 174.090 0.206 0.000 1.257 58 c CA -0.694 55.700 56.329 0.108 0.000 1.699 58 c CB -1.955 40.545 42.510 -0.017 0.000 1.904 58 c HN 0.605 nan 8.230 nan 0.000 0.603 59 Y N 3.274 123.607 120.300 0.054 0.000 2.810 59 Y HA 0.245 4.798 4.550 0.005 0.000 0.332 59 Y C 0.312 176.230 175.900 0.031 0.000 1.243 59 Y CA 1.135 59.265 58.100 0.051 0.000 1.537 59 Y CB 0.077 38.551 38.460 0.023 0.000 1.265 59 Y HN 0.316 nan 8.280 nan 0.000 0.572 60 K N 3.385 123.153 120.400 -1.054 0.000 2.625 60 K HA 0.414 4.738 4.320 0.005 0.000 0.284 60 K C -1.509 174.631 176.600 -0.766 0.000 0.984 60 K CA -0.574 55.188 56.287 -0.876 0.000 0.865 60 K CB 1.242 33.353 32.500 -0.649 0.000 1.468 60 K HN 0.682 nan 8.250 nan 0.000 0.407 61 S N 0.130 115.531 115.700 -0.498 0.000 2.616 61 S HA 0.634 5.107 4.470 0.005 0.000 0.277 61 S C 0.578 175.053 174.600 -0.207 0.000 1.234 61 S CA 0.085 58.124 58.200 -0.267 0.000 1.028 61 S CB 1.302 64.419 63.200 -0.138 0.000 0.988 61 S HN 1.237 nan 8.310 nan 0.000 0.522 62 G N 1.132 109.852 108.800 -0.133 0.000 2.289 62 G HA2 -0.193 3.770 3.960 0.005 0.000 0.280 62 G HA3 -0.193 3.770 3.960 0.005 0.000 0.280 62 G C -0.306 174.525 174.900 -0.115 0.000 1.089 62 G CA -0.211 44.820 45.100 -0.115 0.000 0.939 62 G HN 0.781 nan 8.290 nan 0.000 0.499 63 I N 0.132 120.657 120.570 -0.075 0.000 2.331 63 I HA 0.350 4.523 4.170 0.005 0.000 0.292 63 I C 0.558 176.655 176.117 -0.034 0.000 0.998 63 I CA -0.407 60.888 61.300 -0.010 0.000 1.267 63 I CB 1.698 39.727 38.000 0.049 0.000 1.386 63 I HN 0.319 nan 8.210 nan 0.000 0.476 64 Q N 5.980 125.748 119.800 -0.052 0.000 2.322 64 Q HA 0.453 4.796 4.340 0.005 0.000 0.265 64 Q C -1.512 174.435 176.000 -0.087 0.000 0.985 64 Q CA -0.705 55.051 55.803 -0.078 0.000 0.849 64 Q CB 2.133 30.796 28.738 -0.125 0.000 1.274 64 Q HN 0.491 nan 8.270 nan 0.000 0.449 65 V N 5.024 124.909 119.914 -0.049 0.000 2.461 65 V HA 0.384 4.507 4.120 0.005 0.000 0.275 65 V C -0.048 176.054 176.094 0.013 0.000 1.047 65 V CA -0.290 61.991 62.300 -0.031 0.000 0.955 65 V CB 1.106 32.925 31.823 -0.006 0.000 0.988 65 V HN 0.722 nan 8.190 nan 0.000 0.471 66 R N 5.671 126.171 120.500 0.001 0.000 2.310 66 R HA 0.663 5.006 4.340 0.005 0.000 0.324 66 R C -0.984 175.399 176.300 0.138 0.000 0.955 66 R CA -0.510 55.654 56.100 0.106 0.000 0.830 66 R CB 1.350 31.606 30.300 -0.072 0.000 1.154 66 R HN 0.585 nan 8.270 nan 0.000 0.458 70 E N 0.462 120.764 120.200 0.170 0.000 2.301 70 E HA 0.412 4.765 4.350 0.005 0.000 0.275 70 E C -0.008 176.784 176.600 0.319 0.000 1.030 70 E CA -0.241 56.284 56.400 0.208 0.000 0.852 70 E CB 2.640 32.417 29.700 0.130 0.000 1.060 70 E HN 0.202 nan 8.360 nan 0.000 0.401 71 D N 0.848 121.402 120.400 0.257 0.000 3.054 71 D HA -0.059 4.585 4.640 0.005 0.000 0.209 71 D C -0.149 176.352 176.300 0.336 0.000 1.527 71 D CA -0.126 54.041 54.000 0.279 0.000 1.427 71 D CB 0.211 41.092 40.800 0.134 0.000 1.059 71 D HN 0.248 nan 8.370 nan 0.000 0.243 72 N N 1.297 120.099 118.700 0.170 0.000 2.401 72 N HA 0.070 4.813 4.740 0.005 0.000 0.255 72 N C 1.216 176.731 175.510 0.008 0.000 1.110 72 N CA -0.048 53.069 53.050 0.112 0.000 0.949 72 N CB 0.559 39.089 38.487 0.073 0.000 1.110 72 N HN 0.452 nan 8.380 nan 0.000 0.490 73 I N 0.308 120.792 120.570 -0.143 0.000 3.176 73 I HA 0.047 4.221 4.170 0.005 0.000 0.275 73 I C 0.429 176.458 176.117 -0.147 0.000 1.298 73 I CA 0.521 61.647 61.300 -0.290 0.000 1.445 73 I CB -0.075 37.520 38.000 -0.675 0.000 1.075 73 I HN 0.197 nan 8.210 nan 0.000 0.482 74 N N 0.766 119.425 118.700 -0.068 0.000 2.205 74 N HA 0.248 4.992 4.740 0.005 0.000 0.201 74 N C -0.275 175.237 175.510 0.003 0.000 1.128 74 N CA 0.297 53.329 53.050 -0.030 0.000 0.867 74 N CB 1.635 40.113 38.487 -0.015 0.000 0.996 74 N HN 0.178 nan 8.380 nan 0.000 0.503 75 V N 1.113 121.037 119.914 0.016 0.000 2.709 75 V HA 0.332 4.455 4.120 0.005 0.000 0.308 75 V C -0.011 176.111 176.094 0.047 0.000 1.062 75 V CA -0.903 61.416 62.300 0.031 0.000 0.901 75 V CB 2.715 34.555 31.823 0.029 0.000 1.003 75 V HN -0.298 nan 8.190 nan 0.000 0.425 76 V N 4.294 124.237 119.914 0.049 0.000 2.405 76 V HA 0.188 4.311 4.120 0.005 0.000 0.264 76 V C 0.976 177.079 176.094 0.016 0.000 1.048 76 V CA 0.243 62.569 62.300 0.043 0.000 0.966 76 V CB 0.624 32.466 31.823 0.033 0.000 1.015 76 V HN 1.028 nan 8.190 nan 0.000 0.477 77 E N 3.529 123.737 120.200 0.014 0.000 2.476 77 E HA 0.279 4.632 4.350 0.005 0.000 0.199 77 E C 1.600 178.195 176.600 -0.009 0.000 1.021 77 E CA 0.584 56.989 56.400 0.008 0.000 0.907 77 E CB 0.707 30.421 29.700 0.023 0.000 0.974 77 E HN 1.018 nan 8.360 nan 0.000 0.489 78 G N 1.583 110.363 108.800 -0.033 0.000 2.184 78 G HA2 -0.198 3.765 3.960 0.005 0.000 0.206 78 G HA3 -0.198 3.765 3.960 0.005 0.000 0.206 78 G C 0.582 175.450 174.900 -0.054 0.000 0.995 78 G CA -0.069 45.002 45.100 -0.047 0.000 0.651 78 G HN 0.182 nan 8.290 nan 0.000 0.511 79 N N 0.646 119.319 118.700 -0.045 0.000 2.200 79 N HA 0.190 4.933 4.740 0.005 0.000 0.224 79 N C 0.003 175.481 175.510 -0.053 0.000 1.179 79 N CA 0.171 53.198 53.050 -0.038 0.000 0.877 79 N CB 0.792 39.274 38.487 -0.008 0.000 1.072 79 N HN 0.554 nan 8.380 nan 0.000 0.519 80 E N 0.842 120.975 120.200 -0.111 0.000 2.349 80 E HA 0.276 4.630 4.350 0.005 0.000 0.262 80 E C -0.225 176.217 176.600 -0.263 0.000 1.088 80 E CA 0.098 56.401 56.400 -0.161 0.000 0.899 80 E CB 1.072 30.611 29.700 -0.268 0.000 1.044 80 E HN 0.007 nan 8.360 nan 0.000 0.420 81 Q N 1.518 121.224 119.800 -0.157 0.000 2.295 81 Q HA 0.328 4.671 4.340 0.005 0.000 0.259 81 Q C -1.212 174.855 176.000 0.112 0.000 0.966 81 Q CA -0.173 55.567 55.803 -0.106 0.000 0.763 81 Q CB 1.326 30.052 28.738 -0.020 0.000 1.283 81 Q HN 0.493 nan 8.270 nan 0.000 0.445 82 F N 4.041 123.976 119.950 -0.025 0.000 2.385 82 F HA 0.558 5.088 4.527 0.005 0.000 0.360 82 F C 0.188 175.968 175.800 -0.034 0.000 1.122 82 F CA -0.891 57.089 58.000 -0.033 0.000 1.090 82 F CB 0.970 39.948 39.000 -0.037 0.000 1.150 82 F HN 0.274 nan 8.300 nan 0.000 0.472 83 I N 2.327 122.985 120.570 0.147 0.000 2.499 83 I HA 0.213 4.386 4.170 0.005 0.000 0.288 83 I C -0.367 175.758 176.117 0.013 0.000 1.048 83 I CA -0.566 60.767 61.300 0.056 0.000 1.062 83 I CB 2.168 40.182 38.000 0.023 0.000 1.238 83 I HN 0.420 nan 8.210 nan 0.000 0.426 84 S N 3.530 119.227 115.700 -0.006 0.000 2.592 84 S HA 0.541 5.014 4.470 0.005 0.000 0.271 84 S C 0.266 174.836 174.600 -0.049 0.000 1.326 84 S CA -0.654 57.528 58.200 -0.030 0.000 1.024 84 S CB 1.328 64.510 63.200 -0.030 0.000 0.921 84 S HN 0.692 nan 8.310 nan 0.000 0.527 85 A N 1.573 124.360 122.820 -0.054 0.000 2.354 85 A HA 0.474 4.797 4.320 0.005 0.000 0.269 85 A C 1.150 178.690 177.584 -0.074 0.000 1.109 85 A CA -0.367 51.626 52.037 -0.073 0.000 0.800 85 A CB 0.254 19.225 19.000 -0.049 0.000 1.045 85 A HN 0.878 nan 8.150 nan 0.000 0.489 86 S N 1.116 116.751 115.700 -0.109 0.000 2.483 86 S HA 0.212 4.685 4.470 0.005 0.000 0.221 86 S C 0.518 175.078 174.600 -0.066 0.000 1.030 86 S CA 0.566 58.712 58.200 -0.089 0.000 0.925 86 S CB -0.032 63.097 63.200 -0.117 0.000 0.795 86 S HN 0.800 nan 8.310 nan 0.000 0.511 87 K N 0.439 120.789 120.400 -0.084 0.000 2.557 87 K HA 0.520 4.843 4.320 0.005 0.000 0.261 87 K C -1.895 174.723 176.600 0.029 0.000 0.932 87 K CA -0.365 55.912 56.287 -0.016 0.000 0.829 87 K CB 2.012 34.504 32.500 -0.015 0.000 1.358 87 K HN 0.101 nan 8.250 nan 0.000 0.430 88 S N 3.260 119.032 115.700 0.120 0.000 2.500 88 S HA 0.597 5.071 4.470 0.005 0.000 0.301 88 S C -0.757 173.975 174.600 0.220 0.000 1.092 88 S CA -0.702 57.616 58.200 0.196 0.000 1.030 88 S CB 0.833 64.196 63.200 0.273 0.000 1.031 88 S HN 0.472 nan 8.310 nan 0.000 0.483 89 I N 2.766 123.488 120.570 0.254 0.000 2.476 89 I HA 0.317 4.490 4.170 0.005 0.000 0.281 89 I C -0.713 175.581 176.117 0.295 0.000 1.040 89 I CA -0.763 60.690 61.300 0.254 0.000 1.094 89 I CB 1.603 39.768 38.000 0.275 0.000 1.219 89 I HN 0.251 nan 8.210 nan 0.000 0.450 90 V N 5.211 125.227 119.914 0.170 0.000 2.649 90 V HA 0.111 4.234 4.120 0.005 0.000 0.292 90 V C 0.735 176.900 176.094 0.117 0.000 1.055 90 V CA -0.395 61.964 62.300 0.098 0.000 1.023 90 V CB 1.024 32.813 31.823 -0.056 0.000 0.992 90 V HN 0.626 nan 8.190 nan 0.000 0.480 91 H N 8.011 127.005 119.070 -0.126 0.000 3.115 91 H HA -0.028 4.532 4.556 0.007 0.000 0.324 91 H C -1.339 173.871 175.328 -0.196 0.000 1.007 91 H CA -0.510 55.245 56.048 -0.489 0.000 1.385 91 H CB 1.415 30.771 29.762 -0.677 0.000 1.351 91 H HN 0.440 nan 8.280 nan 0.000 0.592 92 P HA -0.095 nan 4.420 nan 0.000 0.219 92 P C 0.473 177.736 177.300 -0.062 0.000 1.146 92 P CA 0.963 63.925 63.100 -0.229 0.000 0.808 92 P CB 0.387 31.935 31.700 -0.253 0.000 0.779 93 S N -1.660 114.094 115.700 0.089 0.000 2.588 93 S HA 0.116 4.589 4.470 0.005 0.000 0.245 93 S C 0.114 174.826 174.600 0.187 0.000 1.021 93 S CA -0.657 57.641 58.200 0.162 0.000 1.006 93 S CB -0.943 62.361 63.200 0.174 0.000 0.830 93 S HN 0.193 nan 8.310 nan 0.000 0.468 94 Y N 3.320 123.660 120.300 0.066 0.000 2.544 94 Y HA 0.176 4.729 4.550 0.005 0.000 0.330 94 Y C 0.202 176.093 175.900 -0.014 0.000 1.136 94 Y CA -0.002 58.100 58.100 0.003 0.000 1.417 94 Y CB 0.306 38.762 38.460 -0.007 0.000 1.229 94 Y HN 0.103 nan 8.280 nan 0.000 0.532 95 N N 4.072 122.416 118.700 -0.594 0.000 2.511 95 N HA 0.032 4.775 4.740 0.005 0.000 0.249 95 N C 0.281 175.266 175.510 -0.875 0.000 0.971 95 N CA 0.162 52.861 53.050 -0.585 0.000 0.938 95 N CB 1.380 39.702 38.487 -0.275 0.000 1.131 95 N HN 0.826 nan 8.380 nan 0.000 0.505 96 S N 2.688 117.841 115.700 -0.913 0.000 2.507 96 S HA -0.062 4.412 4.470 0.005 0.000 0.235 96 S C 1.039 175.465 174.600 -0.291 0.000 0.988 96 S CA 0.762 58.620 58.200 -0.571 0.000 0.944 96 S CB -0.202 62.844 63.200 -0.258 0.000 0.762 96 S HN 0.648 nan 8.310 nan 0.000 0.526 97 N N 1.148 119.680 118.700 -0.279 0.000 2.336 97 N HA -0.003 4.740 4.740 0.005 0.000 0.177 97 N C 1.710 177.061 175.510 -0.266 0.000 1.018 97 N CA 1.348 54.266 53.050 -0.221 0.000 0.878 97 N CB -0.079 38.305 38.487 -0.173 0.000 0.997 97 N HN 0.691 nan 8.380 nan 0.000 0.433 98 T N -1.549 112.843 114.554 -0.270 0.000 3.044 98 T HA 0.260 4.613 4.350 0.005 0.000 0.250 98 T C 0.919 175.420 174.700 -0.331 0.000 1.081 98 T CA -0.108 61.819 62.100 -0.287 0.000 1.040 98 T CB 0.052 68.809 68.868 -0.184 0.000 0.962 98 T HN 0.136 nan 8.240 nan 0.000 0.506 99 L N 0.467 121.534 121.223 -0.260 0.000 4.496 99 L HA -0.177 4.166 4.340 0.005 0.000 0.419 99 L C 0.382 177.288 176.870 0.061 0.000 1.139 99 L CA 0.262 55.051 54.840 -0.085 0.000 0.975 99 L CB -2.246 39.655 42.059 -0.264 0.000 2.099 99 L HN 0.563 nan 8.230 nan 0.000 0.818 100 N N 1.225 119.920 118.700 -0.009 0.000 2.513 100 N HA 0.125 4.868 4.740 0.005 0.000 0.268 100 N C 0.489 176.061 175.510 0.103 0.000 1.180 100 N CA 0.542 53.624 53.050 0.053 0.000 0.948 100 N CB 0.282 38.773 38.487 0.006 0.000 1.083 100 N HN 0.357 nan 8.380 nan 0.000 0.455 101 N N 1.105 119.860 118.700 0.092 0.000 2.780 101 N HA -0.193 4.551 4.740 0.005 0.000 0.248 101 N C -1.476 174.000 175.510 -0.057 0.000 1.102 101 N CA 0.242 53.244 53.050 -0.080 0.000 0.697 101 N CB -0.783 37.605 38.487 -0.165 0.000 1.028 101 N HN 0.606 nan 8.380 nan 0.000 0.554 102 D N 1.420 121.842 120.400 0.037 0.000 2.545 102 D HA 0.343 4.987 4.640 0.005 0.000 0.227 102 D C -0.404 175.769 176.300 -0.213 0.000 1.150 102 D CA 0.327 54.315 54.000 -0.020 0.000 1.046 102 D CB -0.007 40.909 40.800 0.192 0.000 1.098 102 D HN 0.450 nan 8.370 nan 0.000 0.502 103 I N 1.936 122.307 120.570 -0.332 0.000 2.752 103 I HA 0.427 4.600 4.170 0.005 0.000 0.295 103 I C -1.806 174.250 176.117 -0.102 0.000 1.219 103 I CA -0.910 60.238 61.300 -0.254 0.000 1.030 103 I CB 1.793 39.521 38.000 -0.454 0.000 1.259 103 I HN 0.148 nan 8.210 nan 0.000 0.423 104 M N 7.606 127.239 119.600 0.056 0.000 2.470 104 M HA 0.538 5.021 4.480 0.005 0.000 0.285 104 M C -2.322 174.128 176.300 0.251 0.000 1.213 104 M CA -0.639 54.773 55.300 0.187 0.000 0.901 104 M CB 2.310 34.961 32.600 0.085 0.000 1.718 104 M HN 0.518 nan 8.290 nan 0.000 0.469 105 L N 4.971 126.384 121.223 0.315 0.000 2.329 105 L HA 0.637 4.981 4.340 0.005 0.000 0.279 105 L C -1.081 176.003 176.870 0.356 0.000 1.014 105 L CA -0.730 54.290 54.840 0.299 0.000 0.814 105 L CB 2.011 44.160 42.059 0.150 0.000 1.257 105 L HN 0.685 nan 8.230 nan 0.000 0.424 106 I N 3.249 124.015 120.570 0.326 0.000 2.436 106 I HA 0.348 4.522 4.170 0.005 0.000 0.289 106 I C -0.301 175.768 176.117 -0.081 0.000 1.010 106 I CA -0.622 60.761 61.300 0.139 0.000 1.098 106 I CB 2.101 40.147 38.000 0.077 0.000 1.266 106 I HN 0.508 nan 8.210 nan 0.000 0.434 107 K N 6.891 127.022 120.400 -0.449 0.000 2.156 107 K HA 0.593 4.917 4.320 0.005 0.000 0.271 107 K C -0.934 175.377 176.600 -0.482 0.000 0.995 107 K CA -0.591 55.106 56.287 -0.984 0.000 0.890 107 K CB 1.165 32.839 32.500 -1.377 0.000 1.073 107 K HN 0.544 nan 8.250 nan 0.000 0.454 108 L N 4.373 125.345 121.223 -0.419 0.000 2.418 108 L HA 0.211 4.554 4.340 0.005 0.000 0.265 108 L C 1.381 178.130 176.870 -0.202 0.000 1.143 108 L CA -0.355 54.352 54.840 -0.222 0.000 0.809 108 L CB 0.880 42.851 42.059 -0.146 0.000 1.124 108 L HN 0.706 nan 8.230 nan 0.000 0.456 109 K N 0.536 120.860 120.400 -0.126 0.000 2.148 109 K HA -0.054 4.269 4.320 0.005 0.000 0.204 109 K C 0.392 176.942 176.600 -0.082 0.000 1.050 109 K CA 0.993 57.222 56.287 -0.097 0.000 0.942 109 K CB 0.082 32.544 32.500 -0.062 0.000 0.724 109 K HN 0.771 nan 8.250 nan 0.000 0.446 110 S N -0.849 114.808 115.700 -0.073 0.000 2.588 110 S HA 0.648 5.122 4.470 0.005 0.000 0.275 110 S C -0.818 173.751 174.600 -0.052 0.000 1.130 110 S CA -1.258 56.910 58.200 -0.053 0.000 0.855 110 S CB 2.042 65.222 63.200 -0.032 0.000 1.116 110 S HN 0.115 nan 8.310 nan 0.000 0.472 111 A N 1.119 123.918 122.820 -0.036 0.000 2.440 111 A HA 0.713 5.036 4.320 0.005 0.000 0.251 111 A C 0.704 178.283 177.584 -0.008 0.000 1.089 111 A CA -0.118 51.906 52.037 -0.021 0.000 0.779 111 A CB -0.455 18.542 19.000 -0.005 0.000 1.022 111 A HN 1.611 nan 8.150 nan 0.000 0.492 112 A N 2.177 124.998 122.820 0.002 0.000 2.386 112 A HA 0.522 4.845 4.320 0.005 0.000 0.248 112 A C 0.623 178.215 177.584 0.013 0.000 1.082 112 A CA -0.154 51.890 52.037 0.011 0.000 0.789 112 A CB 0.024 19.039 19.000 0.026 0.000 1.025 112 A HN 0.926 nan 8.150 nan 0.000 0.490 113 S N 1.512 117.217 115.700 0.008 0.000 2.416 113 S HA 0.366 4.840 4.470 0.005 0.000 0.287 113 S C -0.152 174.457 174.600 0.015 0.000 1.139 113 S CA -0.259 57.945 58.200 0.007 0.000 1.058 113 S CB -0.152 63.046 63.200 -0.003 0.000 0.967 113 S HN 0.480 nan 8.310 nan 0.000 0.495 114 L N 5.322 126.559 121.223 0.022 0.000 2.319 114 L HA 0.410 4.754 4.340 0.005 0.000 0.280 114 L C 0.630 177.514 176.870 0.024 0.000 1.099 114 L CA -0.453 54.404 54.840 0.030 0.000 0.828 114 L CB 0.063 42.144 42.059 0.038 0.000 1.150 114 L HN 0.660 nan 8.230 nan 0.000 0.442 115 N N 0.566 119.280 118.700 0.025 0.000 3.387 115 N HA 0.132 4.876 4.740 0.005 0.000 0.322 115 N C 0.317 175.842 175.510 0.025 0.000 1.588 115 N CA -0.631 52.431 53.050 0.020 0.000 0.778 115 N CB 1.148 39.642 38.487 0.011 0.000 1.883 115 N HN 0.219 nan 8.380 nan 0.000 0.628 116 S N -0.884 114.828 115.700 0.020 0.000 2.419 116 S HA 0.032 4.505 4.470 0.005 0.000 0.233 116 S C 1.301 175.914 174.600 0.022 0.000 1.016 116 S CA 1.017 59.231 58.200 0.023 0.000 0.974 116 S CB -0.256 62.955 63.200 0.017 0.000 0.786 116 S HN 0.522 nan 8.310 nan 0.000 0.492 117 R N -0.427 120.083 120.500 0.016 0.000 2.280 117 R HA 0.235 4.578 4.340 0.005 0.000 0.195 117 R C -0.505 175.805 176.300 0.016 0.000 0.935 117 R CA 0.242 56.349 56.100 0.011 0.000 1.033 117 R CB 0.693 30.997 30.300 0.008 0.000 0.964 117 R HN 0.172 nan 8.270 nan 0.000 0.489 118 V N 1.234 121.164 119.914 0.028 0.000 2.398 118 V HA 0.560 4.683 4.120 0.005 0.000 0.282 118 V C -0.756 175.372 176.094 0.057 0.000 1.014 118 V CA -0.701 61.624 62.300 0.041 0.000 0.838 118 V CB 1.294 33.138 31.823 0.036 0.000 1.018 118 V HN 0.182 nan 8.190 nan 0.000 0.432 119 A N 3.430 126.301 122.820 0.084 0.000 2.515 119 A HA 0.958 5.282 4.320 0.005 0.000 0.296 119 A C -0.023 177.653 177.584 0.152 0.000 1.094 119 A CA -0.422 51.678 52.037 0.104 0.000 0.718 119 A CB 2.033 21.096 19.000 0.104 0.000 1.307 119 A HN 0.902 nan 8.150 nan 0.000 0.408 120 S N 0.163 115.937 115.700 0.124 0.000 2.610 120 S HA 0.652 5.126 4.470 0.005 0.000 0.273 120 S C -0.226 174.429 174.600 0.092 0.000 1.274 120 S CA -0.359 57.914 58.200 0.122 0.000 1.023 120 S CB 0.977 64.228 63.200 0.085 0.000 0.962 120 S HN 1.189 nan 8.310 nan 0.000 0.523 121 I N 1.526 122.111 120.570 0.025 0.000 2.437 121 I HA 0.460 4.633 4.170 0.005 0.000 0.298 121 I C -0.089 175.976 176.117 -0.088 0.000 0.984 121 I CA -0.159 61.051 61.300 -0.149 0.000 1.214 121 I CB 1.687 39.388 38.000 -0.497 0.000 1.365 121 I HN 0.788 nan 8.210 nan 0.000 0.469 122 S N 6.770 122.417 115.700 -0.088 0.000 2.580 122 S HA 0.480 4.953 4.470 0.005 0.000 0.274 122 S C -0.107 174.461 174.600 -0.053 0.000 1.329 122 S CA -0.594 57.575 58.200 -0.052 0.000 1.036 122 S CB 0.475 63.651 63.200 -0.040 0.000 0.919 122 S HN 0.493 nan 8.310 nan 0.000 0.515 123 L N 4.216 125.422 121.223 -0.028 0.000 2.417 123 L HA 0.349 4.692 4.340 0.005 0.000 0.268 123 L C -1.731 175.130 176.870 -0.015 0.000 1.158 123 L CA -1.853 52.980 54.840 -0.012 0.000 0.819 123 L CB 0.223 42.283 42.059 0.001 0.000 1.112 123 L HN 0.397 nan 8.230 nan 0.000 0.458 124 P HA 0.132 nan 4.420 nan 0.000 0.274 124 P C -0.630 176.664 177.300 -0.009 0.000 1.237 124 P CA -0.340 62.751 63.100 -0.015 0.000 0.793 124 P CB 1.019 32.709 31.700 -0.016 0.000 0.977 128 c N 2.384 120.953 118.600 -0.053 0.000 2.527 128 c HA 0.827 5.400 4.570 0.005 0.000 0.396 128 c C 1.406 175.427 174.090 -0.114 0.000 1.289 128 c CA 0.056 56.336 56.329 -0.081 0.000 2.047 128 c CB -0.332 42.135 42.510 -0.071 0.000 2.568 128 c HN 1.091 nan 8.230 nan 0.000 0.573 129 A N 4.031 126.747 122.820 -0.173 0.000 2.425 129 A HA 0.512 4.835 4.320 0.005 0.000 0.249 129 A C 0.554 178.020 177.584 -0.198 0.000 1.084 129 A CA 0.061 51.986 52.037 -0.187 0.000 0.781 129 A CB 0.218 19.074 19.000 -0.240 0.000 1.019 129 A HN 0.913 nan 8.150 nan 0.000 0.490 133 G N 0.271 109.035 108.800 -0.059 0.000 2.254 133 G HA2 -0.077 3.886 3.960 0.005 0.000 0.225 133 G HA3 -0.077 3.886 3.960 0.005 0.000 0.225 133 G C 0.500 175.367 174.900 -0.056 0.000 1.003 133 G CA 0.574 45.644 45.100 -0.050 0.000 0.622 133 G HN 1.746 nan 8.290 nan 0.000 0.507 134 T N 3.277 117.787 114.554 -0.074 0.000 2.870 134 T HA 0.462 4.815 4.350 0.005 0.000 0.300 134 T C 0.211 174.868 174.700 -0.071 0.000 0.989 134 T CA 0.118 62.173 62.100 -0.075 0.000 1.139 134 T CB 1.401 70.207 68.868 -0.102 0.000 0.920 134 T HN 0.260 nan 8.240 nan 0.000 0.537 135 Q N 1.610 121.381 119.800 -0.047 0.000 2.286 135 Q HA 0.365 4.709 4.340 0.005 0.000 0.257 135 Q C -0.527 175.455 176.000 -0.031 0.000 0.941 135 Q CA -0.115 55.670 55.803 -0.031 0.000 0.912 135 Q CB 1.123 29.858 28.738 -0.004 0.000 1.192 135 Q HN 0.744 nan 8.270 nan 0.000 0.410 136 c N 2.110 120.694 118.600 -0.027 0.000 2.779 136 c HA 0.596 5.170 4.570 0.005 0.000 0.314 136 c C -0.502 173.595 174.090 0.011 0.000 1.231 136 c CA -0.900 55.415 56.329 -0.024 0.000 1.652 136 c CB 1.444 43.917 42.510 -0.060 0.000 2.198 136 c HN 0.727 nan 8.230 nan 0.000 0.483 137 L N 2.579 123.817 121.223 0.026 0.000 2.287 137 L HA 0.701 5.045 4.340 0.005 0.000 0.287 137 L C -0.714 176.176 176.870 0.032 0.000 1.022 137 L CA 0.002 54.875 54.840 0.056 0.000 0.814 137 L CB 0.336 42.449 42.059 0.091 0.000 1.217 137 L HN 0.566 nan 8.230 nan 0.000 0.420 138 I N 4.011 124.588 120.570 0.011 0.000 2.493 138 I HA 0.652 4.826 4.170 0.005 0.000 0.298 138 I C -0.285 175.808 176.117 -0.040 0.000 0.998 138 I CA -0.366 60.933 61.300 -0.002 0.000 1.137 138 I CB 2.025 40.027 38.000 0.003 0.000 1.310 138 I HN 0.726 nan 8.210 nan 0.000 0.445 139 S N 3.002 118.670 115.700 -0.053 0.000 2.579 139 S HA 0.997 5.470 4.470 0.005 0.000 0.272 139 S C -0.580 173.910 174.600 -0.182 0.000 1.141 139 S CA -0.740 57.357 58.200 -0.172 0.000 0.843 139 S CB 2.413 65.465 63.200 -0.247 0.000 1.122 139 S HN 1.147 nan 8.310 nan 0.000 0.468 140 G N -0.260 108.345 108.800 -0.326 0.000 2.316 140 G HA2 0.395 4.358 3.960 0.005 0.000 0.296 140 G HA3 0.395 4.358 3.960 0.005 0.000 0.296 140 G C -1.426 173.272 174.900 -0.337 0.000 1.399 140 G CA -0.816 44.117 45.100 -0.277 0.000 0.833 140 G HN 0.646 nan 8.290 nan 0.000 0.565 141 W N 1.251 122.528 121.300 -0.039 0.000 3.194 141 W HA 0.397 5.062 4.660 0.009 0.000 0.408 141 W C 1.047 177.614 176.519 0.080 0.000 1.072 141 W CA -0.131 57.164 57.345 -0.084 0.000 1.953 141 W CB 0.834 30.075 29.460 -0.365 0.000 1.091 141 W HN 0.795 nan 8.180 nan 0.000 0.699 142 G N 1.163 110.118 108.800 0.258 0.000 2.621 142 G HA2 -0.055 3.908 3.960 0.005 0.000 0.271 142 G HA3 -0.055 3.908 3.960 0.005 0.000 0.271 142 G C 0.065 174.892 174.900 -0.122 0.000 1.236 142 G CA -0.430 44.795 45.100 0.208 0.000 0.958 142 G HN -0.043 nan 8.290 nan 0.000 0.512 143 N N -0.820 117.591 118.700 -0.482 0.000 2.293 143 N HA -0.036 4.707 4.740 0.005 0.000 0.253 143 N C 1.513 176.857 175.510 -0.277 0.000 1.248 143 N CA 0.892 53.520 53.050 -0.702 0.000 0.845 143 N CB 0.821 38.976 38.487 -0.553 0.000 1.073 143 N HN 0.487 nan 8.380 nan 0.000 0.464 144 T N -0.957 113.465 114.554 -0.221 0.000 3.069 144 T HA 0.235 4.588 4.350 0.005 0.000 0.252 144 T C 0.066 174.723 174.700 -0.072 0.000 1.053 144 T CA -0.043 61.994 62.100 -0.105 0.000 0.964 144 T CB 0.176 69.002 68.868 -0.070 0.000 1.005 144 T HN 0.214 nan 8.240 nan 0.000 0.532 145 K N 1.737 122.086 120.400 -0.085 0.000 2.259 145 K HA 0.494 4.817 4.320 0.005 0.000 0.252 145 K C 0.821 177.403 176.600 -0.030 0.000 0.936 145 K CA -0.373 55.888 56.287 -0.044 0.000 0.810 145 K CB 1.953 34.432 32.500 -0.034 0.000 1.143 145 K HN 0.192 nan 8.250 nan 0.000 0.427 146 S N -0.369 115.325 115.700 -0.010 0.000 2.478 146 S HA 0.066 4.539 4.470 0.005 0.000 0.222 146 S C 0.423 175.029 174.600 0.010 0.000 1.008 146 S CA -0.013 58.189 58.200 0.004 0.000 0.928 146 S CB 0.210 63.416 63.200 0.011 0.000 0.781 146 S HN 0.371 nan 8.310 nan 0.000 0.518 147 S N 0.914 116.618 115.700 0.007 0.000 2.789 147 S HA 0.735 5.208 4.470 0.005 0.000 0.286 147 S C 0.054 174.660 174.600 0.011 0.000 1.153 147 S CA -0.261 57.947 58.200 0.012 0.000 1.084 147 S CB 1.059 64.266 63.200 0.012 0.000 1.036 147 S HN 1.065 nan 8.310 nan 0.000 0.484 148 G N 1.999 110.809 108.800 0.017 0.000 2.422 148 G HA2 0.131 4.095 3.960 0.005 0.000 0.607 148 G HA3 0.131 4.095 3.960 0.005 0.000 0.607 148 G C -1.016 173.897 174.900 0.021 0.000 1.270 148 G CA -0.777 44.336 45.100 0.022 0.000 0.992 148 G HN 0.712 nan 8.290 nan 0.000 0.499 149 T N -0.091 114.484 114.554 0.036 0.000 2.971 149 T HA 0.735 5.088 4.350 0.005 0.000 0.304 149 T C -0.650 174.085 174.700 0.058 0.000 1.038 149 T CA 0.286 62.417 62.100 0.052 0.000 1.007 149 T CB 1.657 70.618 68.868 0.155 0.000 1.055 149 T HN 1.709 nan 8.240 nan 0.000 0.451 150 S N 2.647 118.342 115.700 -0.008 0.000 2.481 150 S HA 0.421 4.894 4.470 0.005 0.000 0.262 150 S C -1.764 172.812 174.600 -0.041 0.000 1.061 150 S CA -0.617 57.607 58.200 0.040 0.000 1.039 150 S CB 0.187 63.396 63.200 0.014 0.000 1.170 150 S HN 0.579 nan 8.310 nan 0.000 0.437 151 Y N 4.928 125.263 120.300 0.058 0.000 2.313 151 Y HA 0.485 5.039 4.550 0.007 0.000 0.332 151 Y C -1.514 174.431 175.900 0.075 0.000 1.071 151 Y CA -1.403 56.744 58.100 0.078 0.000 1.169 151 Y CB 1.048 39.562 38.460 0.091 0.000 1.192 151 Y HN 0.477 nan 8.280 nan 0.000 0.487 152 P HA 0.141 nan 4.420 nan 0.000 0.281 152 P C -0.573 176.858 177.300 0.218 0.000 1.249 152 P CA -0.342 62.850 63.100 0.154 0.000 0.810 152 P CB 1.779 33.537 31.700 0.097 0.000 1.008 153 D N -0.193 120.310 120.400 0.171 0.000 2.327 153 D HA 0.038 4.681 4.640 0.005 0.000 0.205 153 D C 0.783 177.242 176.300 0.265 0.000 0.989 153 D CA 0.723 54.816 54.000 0.154 0.000 0.873 153 D CB 0.463 41.312 40.800 0.081 0.000 0.955 153 D HN 0.255 nan 8.370 nan 0.000 0.515 154 V N -0.538 119.534 119.914 0.263 0.000 2.850 154 V HA 0.424 4.548 4.120 0.005 0.000 0.315 154 V C 0.082 176.237 176.094 0.102 0.000 1.064 154 V CA -1.299 61.159 62.300 0.263 0.000 0.979 154 V CB 1.924 33.814 31.823 0.112 0.000 1.039 154 V HN -0.175 nan 8.190 nan 0.000 0.452 155 L N 3.316 124.458 121.223 -0.134 0.000 2.499 155 L HA 0.350 4.693 4.340 0.005 0.000 0.273 155 L C 0.242 176.851 176.870 -0.434 0.000 1.195 155 L CA 0.821 55.251 54.840 -0.685 0.000 0.882 155 L CB -0.148 41.476 42.059 -0.726 0.000 1.133 155 L HN 0.731 nan 8.230 nan 0.000 0.483 156 K N 4.017 124.138 120.400 -0.465 0.000 2.156 156 K HA 0.512 4.835 4.320 0.005 0.000 0.254 156 K C -1.032 175.311 176.600 -0.429 0.000 0.950 156 K CA -0.409 55.661 56.287 -0.362 0.000 0.849 156 K CB 1.679 34.039 32.500 -0.234 0.000 1.100 156 K HN 0.599 nan 8.250 nan 0.000 0.434 157 c N 1.888 120.132 118.600 -0.594 0.000 2.614 157 c HA 0.699 5.273 4.570 0.005 0.000 0.320 157 c C -0.955 172.839 174.090 -0.494 0.000 1.200 157 c CA -0.818 55.133 56.329 -0.631 0.000 1.700 157 c CB 1.342 43.296 42.510 -0.926 0.000 2.275 157 c HN 0.752 nan 8.230 nan 0.000 0.492 158 L N 2.603 123.746 121.223 -0.134 0.000 2.505 158 L HA 0.518 4.862 4.340 0.005 0.000 0.266 158 L C -0.717 176.258 176.870 0.174 0.000 0.954 158 L CA -0.234 54.667 54.840 0.103 0.000 0.852 158 L CB 1.168 43.279 42.059 0.087 0.000 1.282 158 L HN 0.699 nan 8.230 nan 0.000 0.403 159 K N 3.988 124.545 120.400 0.261 0.000 2.227 159 K HA 0.879 5.203 4.320 0.005 0.000 0.280 159 K C -1.219 175.514 176.600 0.222 0.000 1.041 159 K CA -0.096 56.309 56.287 0.197 0.000 0.905 159 K CB 1.138 33.744 32.500 0.177 0.000 1.068 159 K HN 0.820 nan 8.250 nan 0.000 0.470 160 A N 5.417 128.299 122.820 0.104 0.000 2.547 160 A HA 0.549 4.872 4.320 0.005 0.000 0.297 160 A C -2.887 174.628 177.584 -0.115 0.000 1.056 160 A CA -1.425 50.597 52.037 -0.024 0.000 0.688 160 A CB 1.670 20.661 19.000 -0.014 0.000 1.282 160 A HN 0.589 nan 8.150 nan 0.000 0.400 161 P HA 0.488 nan 4.420 nan 0.000 0.284 161 P C -0.563 176.667 177.300 -0.116 0.000 1.258 161 P CA -0.320 62.693 63.100 -0.145 0.000 0.824 161 P CB 0.971 32.582 31.700 -0.148 0.000 1.038 162 I N 2.097 122.620 120.570 -0.079 0.000 2.496 162 I HA 0.127 4.300 4.170 0.005 0.000 0.285 162 I C 0.896 177.001 176.117 -0.019 0.000 1.080 162 I CA -0.368 60.915 61.300 -0.028 0.000 1.404 162 I CB 0.173 38.080 38.000 -0.155 0.000 1.403 162 I HN 0.130 nan 8.210 nan 0.000 0.539 163 L N 5.152 126.400 121.223 0.041 0.000 2.416 163 L HA 0.320 4.663 4.340 0.005 0.000 0.262 163 L C 0.746 177.638 176.870 0.037 0.000 1.093 163 L CA -0.592 54.262 54.840 0.023 0.000 0.801 163 L CB 1.237 43.318 42.059 0.035 0.000 1.191 163 L HN 0.674 nan 8.230 nan 0.000 0.459 164 S N -0.965 114.748 115.700 0.021 0.000 2.584 164 S HA 0.030 4.503 4.470 0.005 0.000 0.270 164 S C 0.518 175.146 174.600 0.047 0.000 1.346 164 S CA -0.725 57.489 58.200 0.023 0.000 1.018 164 S CB 0.905 64.113 63.200 0.013 0.000 0.899 164 S HN 0.575 nan 8.310 nan 0.000 0.542 165 D N 1.531 121.959 120.400 0.047 0.000 2.144 165 D HA -0.113 4.530 4.640 0.005 0.000 0.199 165 D C 2.317 178.652 176.300 0.058 0.000 0.984 165 D CA 1.825 55.864 54.000 0.064 0.000 0.834 165 D CB -0.606 40.227 40.800 0.055 0.000 0.955 165 D HN 0.744 nan 8.370 nan 0.000 0.465 166 S N 0.863 116.588 115.700 0.041 0.000 2.356 166 S HA -0.176 4.297 4.470 0.005 0.000 0.223 166 S C 2.203 176.824 174.600 0.035 0.000 1.032 166 S CA 1.735 59.956 58.200 0.035 0.000 1.005 166 S CB -0.644 62.570 63.200 0.023 0.000 0.867 166 S HN 0.296 nan 8.310 nan 0.000 0.449 167 S N 0.852 116.570 115.700 0.030 0.000 2.399 167 S HA -0.130 4.343 4.470 0.005 0.000 0.231 167 S C 2.125 176.745 174.600 0.034 0.000 1.022 167 S CA 0.815 59.029 58.200 0.022 0.000 0.983 167 S CB -1.411 61.799 63.200 0.016 0.000 0.803 167 S HN 0.685 nan 8.310 nan 0.000 0.480 168 c N 2.276 120.915 118.600 0.065 0.000 2.462 168 c HA 0.045 4.618 4.570 0.005 0.000 0.278 168 c C 2.726 176.898 174.090 0.137 0.000 1.253 168 c CA 1.149 57.544 56.329 0.110 0.000 1.713 168 c CB -1.171 41.413 42.510 0.123 0.000 2.049 168 c HN 0.640 nan 8.230 nan 0.000 0.477 169 K N 0.536 121.002 120.400 0.111 0.000 2.147 169 K HA -0.094 4.230 4.320 0.005 0.000 0.205 169 K C 2.155 178.807 176.600 0.087 0.000 1.049 169 K CA 1.767 58.123 56.287 0.115 0.000 0.936 169 K CB -0.213 32.338 32.500 0.086 0.000 0.722 169 K HN 0.463 nan 8.250 nan 0.000 0.446 170 S N 0.780 116.508 115.700 0.046 0.000 2.406 170 S HA -0.069 4.404 4.470 0.005 0.000 0.228 170 S C 2.031 176.612 174.600 -0.031 0.000 1.020 170 S CA 1.015 59.223 58.200 0.013 0.000 0.965 170 S CB -0.007 63.195 63.200 0.003 0.000 0.798 170 S HN 0.407 nan 8.310 nan 0.000 0.488 171 A N 0.060 122.837 122.820 -0.072 0.000 1.970 171 A HA 0.138 4.462 4.320 0.005 0.000 0.216 171 A C 0.413 177.745 177.584 -0.421 0.000 1.170 171 A CA 0.684 52.559 52.037 -0.270 0.000 0.645 171 A CB -0.231 18.563 19.000 -0.343 0.000 0.816 171 A HN 0.538 nan 8.150 nan 0.000 0.447 172 Y N -0.284 120.047 120.300 0.053 0.000 2.748 172 Y HA 0.332 4.884 4.550 0.004 0.000 0.359 172 Y C -2.695 173.267 175.900 0.102 0.000 1.030 172 Y CA -2.658 55.506 58.100 0.107 0.000 1.169 172 Y CB 0.637 39.198 38.460 0.168 0.000 1.127 172 Y HN 0.107 nan 8.280 nan 0.000 0.644 173 P HA 0.023 nan 4.420 nan 0.000 0.261 173 P C 0.905 178.280 177.300 0.125 0.000 1.183 173 P CA 1.332 64.502 63.100 0.117 0.000 0.761 173 P CB 0.626 32.368 31.700 0.071 0.000 0.785 174 G N 3.236 112.100 108.800 0.106 0.000 2.203 174 G HA2 -0.318 3.646 3.960 0.005 0.000 0.263 174 G HA3 -0.318 3.646 3.960 0.005 0.000 0.263 174 G C 0.621 175.574 174.900 0.089 0.000 1.012 174 G CA 0.361 45.510 45.100 0.082 0.000 0.749 174 G HN 0.589 nan 8.290 nan 0.000 0.512 175 Q N -1.277 118.614 119.800 0.151 0.000 2.288 175 Q HA 0.319 4.662 4.340 0.005 0.000 0.256 175 Q C 0.834 176.960 176.000 0.210 0.000 0.835 175 Q CA -0.246 55.649 55.803 0.153 0.000 0.958 175 Q CB 1.008 29.886 28.738 0.232 0.000 1.125 175 Q HN 0.496 nan 8.270 nan 0.000 0.513 176 I N 2.874 123.574 120.570 0.217 0.000 2.396 176 I HA 0.117 4.291 4.170 0.005 0.000 0.289 176 I C 0.841 177.038 176.117 0.132 0.000 1.056 176 I CA 0.303 61.717 61.300 0.191 0.000 1.365 176 I CB 0.387 38.488 38.000 0.168 0.000 1.407 176 I HN 0.101 nan 8.210 nan 0.000 0.509 177 T N 1.410 116.040 114.554 0.127 0.000 2.923 177 T HA 0.280 4.634 4.350 0.005 0.000 0.281 177 T C 1.185 175.940 174.700 0.091 0.000 0.995 177 T CA -0.245 61.909 62.100 0.090 0.000 0.985 177 T CB 1.297 70.211 68.868 0.076 0.000 1.114 177 T HN 0.565 nan 8.240 nan 0.000 0.548 178 S N 0.273 116.011 115.700 0.064 0.000 2.547 178 S HA -0.059 4.414 4.470 0.005 0.000 0.235 178 S C 0.990 175.629 174.600 0.065 0.000 0.980 178 S CA 0.223 58.456 58.200 0.055 0.000 0.941 178 S CB -0.634 62.579 63.200 0.022 0.000 0.763 178 S HN 0.709 nan 8.310 nan 0.000 0.532 179 N N 0.843 119.595 118.700 0.087 0.000 2.251 179 N HA 0.386 5.129 4.740 0.005 0.000 0.217 179 N C -0.412 175.221 175.510 0.204 0.000 1.124 179 N CA 0.236 53.364 53.050 0.130 0.000 0.843 179 N CB 0.243 38.820 38.487 0.151 0.000 1.024 179 N HN 0.525 nan 8.380 nan 0.000 0.501 180 M N 0.211 119.920 119.600 0.182 0.000 2.593 180 M HA 0.487 4.970 4.480 0.005 0.000 0.290 180 M C -1.372 175.058 176.300 0.217 0.000 1.244 180 M CA -1.051 54.337 55.300 0.147 0.000 0.857 180 M CB 2.672 35.340 32.600 0.112 0.000 1.738 180 M HN -0.033 nan 8.290 nan 0.000 0.461 181 F N -0.948 119.049 119.950 0.080 0.000 2.619 181 F HA 0.789 5.317 4.527 0.001 0.000 0.308 181 F C -1.606 174.248 175.800 0.090 0.000 1.097 181 F CA -1.254 56.788 58.000 0.071 0.000 0.953 181 F CB 0.733 39.772 39.000 0.065 0.000 1.287 181 F HN 0.503 nan 8.300 nan 0.000 0.446 182 c N 2.532 121.295 118.600 0.273 0.000 2.370 182 c HA 0.922 5.495 4.570 0.005 0.000 0.354 182 c C 0.142 174.427 174.090 0.325 0.000 1.218 182 c CA 0.011 56.447 56.329 0.179 0.000 2.154 182 c CB 0.477 43.061 42.510 0.123 0.000 2.391 182 c HN 1.067 nan 8.230 nan 0.000 0.540 183 A N 2.671 125.668 122.820 0.295 0.000 2.599 183 A HA 0.620 4.943 4.320 0.005 0.000 0.281 183 A C -1.431 176.224 177.584 0.118 0.000 1.137 183 A CA -0.377 51.771 52.037 0.186 0.000 0.767 183 A CB 0.223 19.285 19.000 0.103 0.000 1.266 183 A HN 0.777 nan 8.150 nan 0.000 0.420 184 Y N 2.566 122.900 120.300 0.057 0.000 2.327 184 Y HA 0.330 4.882 4.550 0.004 0.000 0.336 184 Y C 1.339 177.254 175.900 0.025 0.000 1.035 184 Y CA -0.562 57.560 58.100 0.037 0.000 1.165 184 Y CB 1.160 39.639 38.460 0.031 0.000 1.181 184 Y HN 0.629 nan 8.280 nan 0.000 0.494 185 L N 1.638 122.934 121.223 0.122 0.000 2.265 185 L HA -0.153 4.190 4.340 0.005 0.000 0.215 185 L C 1.279 178.192 176.870 0.072 0.000 1.117 185 L CA 1.147 56.026 54.840 0.066 0.000 0.782 185 L CB -0.178 41.900 42.059 0.032 0.000 0.914 185 L HN 0.699 nan 8.230 nan 0.000 0.441 186 E N 0.391 120.657 120.200 0.109 0.000 2.274 186 E HA 0.077 4.431 4.350 0.005 0.000 0.194 186 E C 0.921 177.556 176.600 0.058 0.000 0.996 186 E CA 0.587 57.030 56.400 0.070 0.000 0.840 186 E CB -0.089 29.650 29.700 0.065 0.000 0.772 186 E HN 0.402 nan 8.360 nan 0.000 0.491 187 G N 1.683 110.540 108.800 0.094 0.000 3.399 187 G HA2 -0.250 3.713 3.960 0.005 0.000 0.685 187 G HA3 -0.250 3.713 3.960 0.005 0.000 0.685 187 G C -0.961 173.964 174.900 0.041 0.000 0.952 187 G CA -0.341 44.802 45.100 0.072 0.000 0.793 187 G HN 0.138 nan 8.290 nan 0.000 0.492 188 K N 0.514 120.930 120.400 0.025 0.000 7.323 188 K HA -0.009 4.315 4.320 0.005 0.000 0.689 188 K C -0.381 176.324 176.600 0.174 0.000 2.565 188 K CA 1.509 57.834 56.287 0.063 0.000 1.883 188 K CB -0.115 32.365 32.500 -0.032 0.000 1.982 188 K HN 1.201 nan 8.250 nan 0.000 0.295 189 D N -0.179 120.303 120.400 0.136 0.000 2.807 189 D HA 0.195 4.838 4.640 0.005 0.000 0.279 189 D C -0.982 175.384 176.300 0.110 0.000 1.247 189 D CA 0.219 54.307 54.000 0.146 0.000 0.749 189 D CB 1.062 41.928 40.800 0.111 0.000 1.264 189 D HN 0.362 nan 8.370 nan 0.000 0.421 190 S N -0.281 115.497 115.700 0.131 0.000 2.634 190 S HA 0.739 5.212 4.470 0.005 0.000 0.261 190 S C 0.236 174.873 174.600 0.062 0.000 1.271 190 S CA -0.437 57.827 58.200 0.107 0.000 0.985 190 S CB 1.438 64.738 63.200 0.168 0.000 0.968 190 S HN 0.753 nan 8.310 nan 0.000 0.568 191 c N -0.408 118.228 118.600 0.061 0.000 3.276 191 c HA 0.459 5.032 4.570 0.005 0.000 0.370 191 c C -1.354 172.793 174.090 0.095 0.000 1.624 191 c CA -0.638 55.722 56.329 0.051 0.000 1.179 191 c CB 0.610 43.124 42.510 0.008 0.000 1.909 191 c HN 1.029 nan 8.230 nan 0.000 0.434 192 Q N 0.845 120.707 119.800 0.104 0.000 2.263 192 Q HA 0.404 4.747 4.340 0.005 0.000 0.289 192 Q C 0.981 177.153 176.000 0.287 0.000 1.061 192 Q CA 1.602 57.518 55.803 0.188 0.000 0.927 192 Q CB 0.172 29.034 28.738 0.206 0.000 1.154 192 Q HN 1.454 nan 8.270 nan 0.000 0.378 193 G N 2.449 111.445 108.800 0.327 0.000 2.213 193 G HA2 -0.224 3.739 3.960 0.005 0.000 0.226 193 G HA3 -0.224 3.739 3.960 0.005 0.000 0.226 193 G C 0.383 175.524 174.900 0.402 0.000 0.992 193 G CA 0.111 45.467 45.100 0.428 0.000 0.632 193 G HN 0.655 nan 8.290 nan 0.000 0.511 194 D N 0.998 121.563 120.400 0.276 0.000 2.354 194 D HA 0.205 4.849 4.640 0.005 0.000 0.209 194 D C 1.302 177.719 176.300 0.194 0.000 1.015 194 D CA 0.623 54.757 54.000 0.224 0.000 0.867 194 D CB 0.167 41.059 40.800 0.154 0.000 0.933 194 D HN 0.338 nan 8.370 nan 0.000 0.520 195 S N -0.243 115.580 115.700 0.205 0.000 2.599 195 S HA 0.210 4.683 4.470 0.005 0.000 0.303 195 S C 1.599 176.230 174.600 0.051 0.000 1.267 195 S CA 0.960 59.272 58.200 0.186 0.000 1.055 195 S CB 0.641 64.046 63.200 0.342 0.000 0.790 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.401 111.196 108.800 -0.008 0.000 2.234 196 G HA2 -0.222 3.742 3.960 0.005 0.000 0.260 196 G HA3 -0.222 3.742 3.960 0.005 0.000 0.260 196 G C 0.488 175.423 174.900 0.059 0.000 0.987 196 G CA 0.107 45.190 45.100 -0.028 0.000 0.625 196 G HN 1.178 nan 8.290 nan 0.000 0.532 197 G N 1.045 109.908 108.800 0.105 0.000 2.664 197 G HA2 0.504 4.467 3.960 0.005 0.000 0.242 197 G HA3 0.504 4.467 3.960 0.005 0.000 0.242 197 G C -1.593 173.390 174.900 0.137 0.000 1.225 197 G CA 0.067 45.243 45.100 0.127 0.000 0.849 197 G HN 0.416 nan 8.290 nan 0.000 0.581 198 P HA 0.341 nan 4.420 nan 0.000 0.281 198 P C -0.859 176.503 177.300 0.104 0.000 1.249 198 P CA -0.439 62.751 63.100 0.150 0.000 0.810 198 P CB 1.902 33.759 31.700 0.263 0.000 1.008 199 V N 2.972 122.923 119.914 0.062 0.000 2.398 199 V HA 0.175 4.298 4.120 0.005 0.000 0.282 199 V C 0.128 176.225 176.094 0.004 0.000 1.014 199 V CA -0.649 61.646 62.300 -0.009 0.000 0.838 199 V CB 1.809 33.574 31.823 -0.096 0.000 1.018 199 V HN 0.264 nan 8.190 nan 0.000 0.432 200 V N 3.935 123.846 119.914 -0.004 0.000 2.427 200 V HA 0.534 4.657 4.120 0.005 0.000 0.286 200 V C -0.147 175.924 176.094 -0.039 0.000 1.034 200 V CA -0.259 62.013 62.300 -0.047 0.000 0.893 200 V CB 1.594 33.379 31.823 -0.063 0.000 0.982 200 V HN 0.974 nan 8.190 nan 0.000 0.452 201 c N 2.535 121.098 118.600 -0.062 0.000 2.535 201 c HA 0.551 5.124 4.570 0.005 0.000 0.319 201 c C 0.752 174.804 174.090 -0.062 0.000 1.171 201 c CA -0.842 55.449 56.329 -0.064 0.000 1.394 201 c CB 0.815 43.265 42.510 -0.100 0.000 1.990 201 c HN 1.007 nan 8.230 nan 0.000 0.466 202 S N 0.984 116.657 115.700 -0.045 0.000 3.641 202 S HA -0.120 4.353 4.470 0.005 0.000 0.346 202 S C 1.214 175.790 174.600 -0.041 0.000 1.074 202 S CA 1.633 59.810 58.200 -0.040 0.000 1.026 202 S CB -1.542 61.630 63.200 -0.046 0.000 0.908 202 S HN 2.570 nan 8.310 nan 0.000 0.479 203 G N -0.564 108.211 108.800 -0.040 0.000 2.166 203 G HA2 -0.356 3.607 3.960 0.005 0.000 0.260 203 G HA3 -0.356 3.607 3.960 0.005 0.000 0.260 203 G C 0.040 174.885 174.900 -0.091 0.000 0.986 203 G CA 1.077 46.146 45.100 -0.052 0.000 0.683 203 G HN 0.606 nan 8.290 nan 0.000 0.527 210 Q N 2.521 122.333 119.800 0.020 0.000 2.402 210 Q HA 0.516 4.859 4.340 0.005 0.000 0.231 210 Q C 0.563 176.721 176.000 0.263 0.000 0.888 210 Q CA 0.848 56.685 55.803 0.056 0.000 0.938 210 Q CB 1.824 30.513 28.738 -0.081 0.000 1.086 210 Q HN 0.787 nan 8.270 nan 0.000 0.543 211 G N 0.087 109.061 108.800 0.290 0.000 2.694 211 G HA2 0.702 4.666 3.960 0.005 0.000 0.290 211 G HA3 0.702 4.666 3.960 0.005 0.000 0.290 211 G C -1.369 173.652 174.900 0.202 0.000 1.386 211 G CA -0.536 44.786 45.100 0.370 0.000 0.872 211 G HN 0.016 nan 8.290 nan 0.000 0.475 212 I N 0.542 121.231 120.570 0.199 0.000 2.499 212 I HA 0.232 4.405 4.170 0.005 0.000 0.288 212 I C -0.118 176.140 176.117 0.234 0.000 1.048 212 I CA -1.021 60.381 61.300 0.170 0.000 1.062 212 I CB 2.463 40.518 38.000 0.091 0.000 1.238 212 I HN 0.159 nan 8.210 nan 0.000 0.426 213 V N 5.150 125.222 119.914 0.263 0.000 2.475 213 V HA -0.046 4.077 4.120 0.005 0.000 0.292 213 V C 0.874 177.019 176.094 0.086 0.000 1.003 213 V CA 0.823 63.232 62.300 0.182 0.000 1.120 213 V CB 0.644 32.585 31.823 0.197 0.000 0.937 213 V HN 0.972 nan 8.190 nan 0.000 0.476 214 S N 5.326 120.990 115.700 -0.060 0.000 2.942 214 S HA 0.350 4.823 4.470 0.005 0.000 0.220 214 S C 0.033 174.767 174.600 0.224 0.000 0.945 214 S CA 0.082 58.390 58.200 0.179 0.000 0.851 214 S CB 0.520 63.811 63.200 0.153 0.000 0.820 214 S HN 0.883 nan 8.310 nan 0.000 0.624 215 W N -0.189 120.967 121.300 -0.240 0.000 2.923 215 W HA 0.630 5.298 4.660 0.014 0.000 0.373 215 W C -0.635 175.708 176.519 -0.294 0.000 1.205 215 W CA -0.509 56.691 57.345 -0.241 0.000 1.180 215 W CB 0.347 29.667 29.460 -0.232 0.000 1.477 215 W HN 0.592 nan 8.180 nan 0.000 0.581 216 G N 0.330 109.148 108.800 0.030 0.000 2.489 216 G HA2 0.406 4.369 3.960 0.005 0.000 0.291 216 G HA3 0.406 4.369 3.960 0.005 0.000 0.291 216 G C -1.895 173.132 174.900 0.211 0.000 1.487 216 G CA -0.430 44.588 45.100 -0.136 0.000 0.795 216 G HN 0.615 nan 8.290 nan 0.000 0.513 220 c N 1.139 119.771 118.600 0.054 0.000 3.114 220 c HA 0.792 5.365 4.570 0.005 0.000 0.215 220 c C -0.414 173.702 174.090 0.044 0.000 1.759 220 c CA -0.601 55.755 56.329 0.044 0.000 1.455 220 c CB -1.076 41.452 42.510 0.030 0.000 2.528 220 c HN 0.554 nan 8.230 nan 0.000 0.511 221 Q N 0.463 120.291 119.800 0.047 0.000 2.852 221 Q HA 0.135 4.479 4.340 0.005 0.000 0.250 221 Q C -1.091 174.925 176.000 0.026 0.000 0.988 221 Q CA -0.367 55.457 55.803 0.034 0.000 0.905 221 Q CB 1.112 29.872 28.738 0.036 0.000 1.896 221 Q HN 0.587 nan 8.270 nan 0.000 0.464 222 K N 1.904 122.314 120.400 0.016 0.000 2.451 222 K HA 0.036 4.360 4.320 0.005 0.000 0.280 222 K C 0.145 176.736 176.600 -0.015 0.000 1.020 222 K CA 0.536 56.829 56.287 0.010 0.000 1.008 222 K CB 0.232 32.736 32.500 0.007 0.000 0.917 222 K HN 0.599 nan 8.250 nan 0.000 0.478 223 N N 1.967 120.654 118.700 -0.021 0.000 2.909 223 N HA -0.147 4.597 4.740 0.005 0.000 0.242 223 N C -1.232 174.187 175.510 -0.152 0.000 0.975 223 N CA 1.065 54.073 53.050 -0.070 0.000 0.921 223 N CB -0.439 38.003 38.487 -0.075 0.000 1.112 223 N HN 0.589 nan 8.380 nan 0.000 0.581 224 K N 0.501 120.842 120.400 -0.099 0.000 2.606 224 K HA 0.330 4.653 4.320 0.005 0.000 0.196 224 K C -2.294 174.333 176.600 0.046 0.000 1.048 224 K CA -1.221 54.992 56.287 -0.123 0.000 1.017 224 K CB 1.914 34.398 32.500 -0.027 0.000 1.413 224 K HN 0.186 nan 8.250 nan 0.000 0.568 225 P HA 0.064 nan 4.420 nan 0.000 0.275 225 P C 0.365 177.696 177.300 0.052 0.000 1.266 225 P CA -0.229 62.925 63.100 0.090 0.000 0.793 225 P CB 0.819 32.565 31.700 0.077 0.000 1.074 226 G N -0.515 108.276 108.800 -0.017 0.000 2.432 226 G HA2 0.429 4.392 3.960 0.005 0.000 0.257 226 G HA3 0.429 4.392 3.960 0.005 0.000 0.257 226 G C -0.583 173.950 174.900 -0.612 0.000 1.238 226 G CA -0.411 44.492 45.100 -0.327 0.000 0.838 226 G HN 0.322 nan 8.290 nan 0.000 0.547 227 V N 2.233 121.489 119.914 -1.095 0.000 2.398 227 V HA 0.435 4.558 4.120 0.005 0.000 0.286 227 V C -0.885 174.492 176.094 -1.195 0.000 1.026 227 V CA -0.614 60.998 62.300 -1.147 0.000 0.868 227 V CB 0.657 31.352 31.823 -1.880 0.000 0.982 227 V HN 0.634 nan 8.190 nan 0.000 0.443 228 Y N 0.892 120.768 120.300 -0.706 0.000 2.485 228 Y HA 0.483 5.035 4.550 0.003 0.000 0.345 228 Y C 0.838 176.436 175.900 -0.504 0.000 0.998 228 Y CA -0.908 56.785 58.100 -0.679 0.000 1.059 228 Y CB 1.791 39.599 38.460 -1.086 0.000 1.234 228 Y HN 0.518 nan 8.280 nan 0.000 0.461 229 T N 2.525 117.052 114.554 -0.044 0.000 2.834 229 T HA 0.059 4.413 4.350 0.005 0.000 0.298 229 T C 0.046 174.898 174.700 0.255 0.000 0.966 229 T CA -0.485 61.676 62.100 0.102 0.000 1.141 229 T CB 0.108 69.017 68.868 0.069 0.000 0.905 229 T HN 0.375 nan 8.240 nan 0.000 0.535 230 K N 3.956 124.592 120.400 0.393 0.000 2.167 230 K HA 0.173 4.496 4.320 0.005 0.000 0.275 230 K C 1.106 177.968 176.600 0.437 0.000 1.103 230 K CA -0.318 56.268 56.287 0.497 0.000 0.963 230 K CB -0.155 32.571 32.500 0.377 0.000 1.243 230 K HN 0.395 nan 8.250 nan 0.000 0.407 231 V N 3.208 123.360 119.914 0.397 0.000 2.469 231 V HA -0.363 3.760 4.120 0.005 0.000 0.251 231 V C 2.322 178.584 176.094 0.279 0.000 1.064 231 V CA 1.933 64.453 62.300 0.365 0.000 1.066 231 V CB -0.989 30.974 31.823 0.234 0.000 0.667 231 V HN 0.997 nan 8.190 nan 0.000 0.461 232 c N 0.384 119.077 118.600 0.155 0.000 2.409 232 c HA -0.096 4.477 4.570 0.005 0.000 0.284 232 c C 2.281 176.385 174.090 0.023 0.000 1.354 232 c CA 0.719 57.090 56.329 0.070 0.000 1.787 232 c CB -1.675 40.844 42.510 0.016 0.000 1.900 232 c HN 0.573 nan 8.230 nan 0.000 0.520 233 N N 0.146 118.818 118.700 -0.047 0.000 2.457 233 N HA 0.043 4.786 4.740 0.005 0.000 0.180 233 N C 0.822 176.106 175.510 -0.377 0.000 1.050 233 N CA 1.015 53.902 53.050 -0.272 0.000 0.906 233 N CB -0.384 37.808 38.487 -0.491 0.000 0.968 233 N HN 0.767 nan 8.380 nan 0.000 0.445 234 Y N -0.957 119.418 120.300 0.124 0.000 2.467 234 Y HA 0.249 4.802 4.550 0.004 0.000 0.250 234 Y C 1.845 177.887 175.900 0.237 0.000 1.155 234 Y CA -0.293 57.942 58.100 0.225 0.000 1.249 234 Y CB 0.104 38.727 38.460 0.272 0.000 1.146 234 Y HN -0.210 nan 8.280 nan 0.000 0.524 235 V N -0.704 119.345 119.914 0.226 0.000 2.324 235 V HA -0.337 3.787 4.120 0.005 0.000 0.250 235 V C 2.176 178.335 176.094 0.108 0.000 1.060 235 V CA 2.456 64.839 62.300 0.138 0.000 1.042 235 V CB -0.674 31.192 31.823 0.071 0.000 0.650 235 V HN 0.381 nan 8.190 nan 0.000 0.450 236 S N -1.640 114.135 115.700 0.124 0.000 2.355 236 S HA -0.236 4.237 4.470 0.005 0.000 0.222 236 S C 1.493 176.170 174.600 0.129 0.000 1.031 236 S CA 1.731 59.989 58.200 0.097 0.000 0.993 236 S CB -0.444 62.813 63.200 0.094 0.000 0.859 236 S HN 0.800 nan 8.310 nan 0.000 0.453 237 W N 2.418 123.758 121.300 0.067 0.000 2.355 237 W HA -0.070 4.593 4.660 0.005 0.000 0.309 237 W C 1.648 178.172 176.519 0.008 0.000 1.206 237 W CA 1.029 58.416 57.345 0.070 0.000 1.284 237 W CB -0.562 29.019 29.460 0.201 0.000 1.145 237 W HN 0.195 nan 8.180 nan 0.000 0.502 238 I N 0.884 121.388 120.570 -0.110 0.000 2.127 238 I HA -0.367 3.807 4.170 0.005 0.000 0.241 238 I C 2.496 178.351 176.117 -0.437 0.000 1.075 238 I CA 1.878 62.931 61.300 -0.412 0.000 1.334 238 I CB -0.709 37.224 38.000 -0.112 0.000 1.040 238 I HN -0.053 nan 8.210 nan 0.000 0.405 239 K N 0.427 120.685 120.400 -0.237 0.000 2.032 239 K HA -0.234 4.089 4.320 0.005 0.000 0.209 239 K C 2.187 178.637 176.600 -0.251 0.000 1.048 239 K CA 1.553 57.710 56.287 -0.217 0.000 0.927 239 K CB -0.253 32.181 32.500 -0.110 0.000 0.712 239 K HN 0.408 nan 8.250 nan 0.000 0.441 240 Q N 0.013 119.683 119.800 -0.216 0.000 2.061 240 Q HA -0.145 4.198 4.340 0.005 0.000 0.204 240 Q C 2.204 178.036 176.000 -0.280 0.000 0.984 240 Q CA 1.935 57.624 55.803 -0.189 0.000 0.846 240 Q CB -0.257 28.415 28.738 -0.110 0.000 0.902 240 Q HN 0.335 nan 8.270 nan 0.000 0.421 241 T N 1.494 115.764 114.554 -0.474 0.000 2.652 241 T HA -0.140 4.213 4.350 0.005 0.000 0.267 241 T C 1.911 176.283 174.700 -0.547 0.000 1.039 241 T CA 1.171 62.943 62.100 -0.547 0.000 1.153 241 T CB -0.264 68.056 68.868 -0.913 0.000 0.863 241 T HN 0.209 nan 8.240 nan 0.000 0.428 242 I N 1.389 121.494 120.570 -0.775 0.000 2.264 242 I HA -0.187 3.986 4.170 0.005 0.000 0.248 242 I C 2.824 178.757 176.117 -0.305 0.000 1.111 242 I CA 1.085 61.864 61.300 -0.869 0.000 1.382 242 I CB -0.448 36.983 38.000 -0.949 0.000 1.060 242 I HN 0.199 nan 8.210 nan 0.000 0.418 243 A N -0.386 122.292 122.820 -0.236 0.000 2.121 243 A HA -0.082 4.242 4.320 0.005 0.000 0.218 243 A C 2.035 179.588 177.584 -0.052 0.000 1.154 243 A CA 1.594 53.567 52.037 -0.107 0.000 0.679 243 A CB -0.244 18.695 19.000 -0.101 0.000 0.795 243 A HN 0.415 nan 8.150 nan 0.000 0.458 244 S N -0.318 115.345 115.700 -0.061 0.000 2.749 244 S HA 0.252 4.725 4.470 0.005 0.000 0.246 244 S C 0.129 174.754 174.600 0.040 0.000 1.023 244 S CA -0.696 57.498 58.200 -0.011 0.000 1.012 244 S CB 0.031 63.216 63.200 -0.026 0.000 0.942 244 S HN 0.574 nan 8.310 nan 0.000 0.531 245 N N 0.000 118.764 118.700 0.107 0.000 1.763 245 N HA 0.000 4.743 4.740 0.005 0.000 0.220 245 N CA 0.000 53.183 53.050 0.222 0.000 0.885 245 N CB 0.000 38.676 38.487 0.316 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667