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 2r9p_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA AKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S 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 61.284 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 17 V N 4.292 124.207 119.914 0.002 0.000 2.439 17 V HA 0.685 4.803 4.120 -0.002 0.000 0.282 17 V C 1.175 177.275 176.094 0.010 0.000 1.039 17 V CA 0.605 62.908 62.300 0.006 0.000 0.913 17 V CB 1.230 33.068 31.823 0.026 0.000 0.983 17 V HN 1.150 nan 8.190 nan 0.000 0.460 18 G N 3.544 112.344 108.800 -0.001 0.000 2.143 18 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.248 18 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.248 18 G C 0.486 175.393 174.900 0.012 0.000 0.991 18 G CA 0.208 45.304 45.100 -0.007 0.000 0.689 18 G HN 1.279 nan 8.290 nan 0.000 0.522 19 G N -0.649 108.155 108.800 0.006 0.000 2.574 19 G HA2 0.842 4.801 3.960 -0.002 0.000 0.248 19 G HA3 0.842 4.801 3.960 -0.002 0.000 0.248 19 G C -0.309 174.637 174.900 0.076 0.000 1.422 19 G CA -0.334 44.768 45.100 0.004 0.000 1.051 19 G HN 1.365 nan 8.290 nan 0.000 0.560 20 Y N -3.069 117.223 120.300 -0.013 0.000 2.588 20 Y HA 0.658 5.206 4.550 -0.002 0.000 0.343 20 Y C -0.099 175.796 175.900 -0.009 0.000 1.065 20 Y CA -1.452 56.644 58.100 -0.008 0.000 1.038 20 Y CB 0.424 38.883 38.460 -0.003 0.000 1.297 20 Y HN 0.469 nan 8.280 nan 0.000 0.467 21 T N 2.144 116.760 114.554 0.104 0.000 2.916 21 T HA 0.198 4.547 4.350 -0.002 0.000 0.303 21 T C 0.031 174.815 174.700 0.140 0.000 1.025 21 T CA -0.212 61.924 62.100 0.059 0.000 1.142 21 T CB -0.179 68.763 68.868 0.122 0.000 0.947 21 T HN 0.784 nan 8.240 nan 0.000 0.544 22 c N 3.250 121.894 118.600 0.073 0.000 2.657 22 c HA 0.170 4.739 4.570 -0.002 0.000 0.404 22 c C 1.319 175.498 174.090 0.148 0.000 1.291 22 c CA -0.907 55.483 56.329 0.102 0.000 2.218 22 c CB -0.441 42.063 42.510 -0.011 0.000 2.687 22 c HN 0.759 nan 8.230 nan 0.000 0.634 23 E N 0.754 121.005 120.200 0.084 0.000 2.452 23 E HA -0.082 4.267 4.350 -0.002 0.000 0.261 23 E C 0.875 177.372 176.600 -0.172 0.000 0.987 23 E CA 0.286 56.672 56.400 -0.023 0.000 0.926 23 E CB 0.465 30.164 29.700 -0.001 0.000 0.934 23 E HN 0.702 nan 8.360 nan 0.000 0.452 24 E N 2.641 122.637 120.200 -0.339 0.000 2.160 24 E HA -0.229 4.119 4.350 -0.002 0.000 0.195 24 E C 1.066 177.500 176.600 -0.277 0.000 0.991 24 E CA 1.042 57.071 56.400 -0.619 0.000 0.810 24 E CB 0.183 29.619 29.700 -0.440 0.000 0.742 24 E HN 0.410 nan 8.360 nan 0.000 0.466 25 N N -0.357 118.262 118.700 -0.136 0.000 2.416 25 N HA 0.002 4.740 4.740 -0.002 0.000 0.267 25 N C 0.439 175.920 175.510 -0.049 0.000 1.294 25 N CA 0.489 53.499 53.050 -0.066 0.000 0.891 25 N CB 0.688 39.151 38.487 -0.041 0.000 1.238 25 N HN 0.066 nan 8.380 nan 0.000 0.508 26 S N -0.208 115.456 115.700 -0.061 0.000 2.456 26 S HA 0.174 4.643 4.470 -0.002 0.000 0.224 26 S C 0.806 175.357 174.600 -0.082 0.000 1.035 26 S CA 0.031 58.206 58.200 -0.042 0.000 0.940 26 S CB -0.139 63.050 63.200 -0.020 0.000 0.799 26 S HN 0.262 nan 8.310 nan 0.000 0.508 27 L N 1.722 122.824 121.223 -0.202 0.000 2.495 27 L HA 0.470 4.808 4.340 -0.002 0.000 0.248 27 L C -2.438 174.119 176.870 -0.522 0.000 1.229 27 L CA -1.836 52.665 54.840 -0.565 0.000 0.942 27 L CB 1.249 42.891 42.059 -0.695 0.000 1.242 27 L HN 0.012 nan 8.230 nan 0.000 0.484 28 P HA -0.146 nan 4.420 nan 0.000 0.230 28 P C 0.920 178.190 177.300 -0.051 0.000 1.158 28 P CA 1.003 64.044 63.100 -0.099 0.000 0.769 28 P CB -0.092 31.612 31.700 0.006 0.000 0.807 29 Y N -1.605 118.716 120.300 0.034 0.000 2.500 29 Y HA 0.340 4.888 4.550 -0.003 0.000 0.270 29 Y C 1.035 176.960 175.900 0.042 0.000 1.134 29 Y CA -0.988 57.135 58.100 0.037 0.000 1.293 29 Y CB -1.321 37.159 38.460 0.034 0.000 1.063 29 Y HN -0.180 nan 8.280 nan 0.000 0.534 30 Q N 2.875 122.544 119.800 -0.220 0.000 2.286 30 Q HA 0.394 4.732 4.340 -0.002 0.000 0.267 30 Q C -0.369 175.688 176.000 0.095 0.000 1.028 30 Q CA -0.290 55.485 55.803 -0.047 0.000 0.901 30 Q CB 0.982 29.593 28.738 -0.211 0.000 1.183 30 Q HN 0.383 nan 8.270 nan 0.000 0.392 31 V N 1.330 121.333 119.914 0.149 0.000 3.113 31 V HA 0.947 5.065 4.120 -0.002 0.000 0.316 31 V C -0.633 175.583 176.094 0.202 0.000 1.125 31 V CA -0.291 62.092 62.300 0.138 0.000 1.026 31 V CB 2.040 33.892 31.823 0.048 0.000 1.080 31 V HN 0.885 nan 8.190 nan 0.000 0.444 32 S N 2.228 117.968 115.700 0.066 0.000 2.566 32 S HA 0.785 5.254 4.470 -0.002 0.000 0.298 32 S C -0.797 173.681 174.600 -0.204 0.000 1.083 32 S CA -0.888 57.292 58.200 -0.032 0.000 0.978 32 S CB 1.479 64.620 63.200 -0.099 0.000 1.073 32 S HN 0.905 nan 8.310 nan 0.000 0.491 33 L N 2.463 123.479 121.223 -0.345 0.000 2.295 33 L HA 0.574 4.912 4.340 -0.002 0.000 0.285 33 L C -0.384 176.127 176.870 -0.599 0.000 1.035 33 L CA -0.647 53.888 54.840 -0.510 0.000 0.806 33 L CB 1.051 42.630 42.059 -0.800 0.000 1.214 33 L HN 0.757 nan 8.230 nan 0.000 0.426 38 G N 1.769 110.548 108.800 -0.035 0.000 2.418 38 G HA2 0.167 4.126 3.960 -0.002 0.000 0.217 38 G HA3 0.167 4.126 3.960 -0.002 0.000 0.217 38 G C 0.671 175.572 174.900 0.002 0.000 1.158 38 G CA 1.658 46.743 45.100 -0.026 0.000 0.771 38 G HN 1.399 nan 8.290 nan 0.000 0.545 39 S N -1.964 113.758 115.700 0.036 0.000 2.840 39 S HA 0.474 4.942 4.470 -0.002 0.000 0.307 39 S C -1.129 173.530 174.600 0.099 0.000 1.180 39 S CA -0.953 57.286 58.200 0.066 0.000 0.846 39 S CB 1.091 64.329 63.200 0.063 0.000 1.233 39 S HN 0.197 nan 8.310 nan 0.000 0.548 40 H N 1.139 120.209 119.070 0.001 0.000 2.975 40 H HA 0.354 4.908 4.556 -0.002 0.000 0.303 40 H C 0.260 175.624 175.328 0.061 0.000 1.023 40 H CA 0.578 56.595 56.048 -0.051 0.000 1.473 40 H CB -0.027 29.629 29.762 -0.177 0.000 1.498 40 H HN 0.624 nan 8.280 nan 0.000 0.549 41 F N -0.754 119.206 119.950 0.017 0.000 2.817 41 F HA 0.491 5.017 4.527 -0.002 0.000 0.333 41 F C -0.224 175.606 175.800 0.049 0.000 1.085 41 F CA -0.527 57.482 58.000 0.015 0.000 1.170 41 F CB 0.269 39.259 39.000 -0.018 0.000 1.066 41 F HN 0.374 nan 8.300 nan 0.000 0.564 42 c N 0.317 118.657 118.600 -0.435 0.000 3.306 42 c HA 0.746 5.315 4.570 -0.002 0.000 0.335 42 c C 0.620 174.608 174.090 -0.170 0.000 1.382 42 c CA -0.543 55.617 56.329 -0.281 0.000 1.254 42 c CB 1.163 43.400 42.510 -0.454 0.000 1.555 42 c HN 0.673 nan 8.230 nan 0.000 0.463 43 G N -0.250 108.536 108.800 -0.024 0.000 2.642 43 G HA2 0.840 4.799 3.960 -0.002 0.000 0.291 43 G HA3 0.840 4.799 3.960 -0.002 0.000 0.291 43 G C -0.301 174.601 174.900 0.004 0.000 1.345 43 G CA 0.156 45.296 45.100 0.067 0.000 1.043 43 G HN 1.463 nan 8.290 nan 0.000 0.528 44 G N -1.932 106.905 108.800 0.061 0.000 2.559 44 G HA2 0.518 4.477 3.960 -0.002 0.000 0.291 44 G HA3 0.518 4.477 3.960 -0.002 0.000 0.291 44 G C -1.425 173.545 174.900 0.116 0.000 1.424 44 G CA -0.285 44.852 45.100 0.063 0.000 0.786 44 G HN 0.832 nan 8.290 nan 0.000 0.485 45 S N -0.622 115.155 115.700 0.128 0.000 2.532 45 S HA 0.505 4.973 4.470 -0.002 0.000 0.299 45 S C -0.824 173.866 174.600 0.150 0.000 1.105 45 S CA -0.460 57.845 58.200 0.175 0.000 1.018 45 S CB 1.664 64.952 63.200 0.147 0.000 1.021 45 S HN 0.691 nan 8.310 nan 0.000 0.483 46 L N 5.050 126.378 121.223 0.175 0.000 2.283 46 L HA 0.465 4.804 4.340 -0.002 0.000 0.287 46 L C 0.466 177.412 176.870 0.128 0.000 1.073 46 L CA 0.166 55.091 54.840 0.141 0.000 0.822 46 L CB 0.044 42.179 42.059 0.128 0.000 1.186 46 L HN 0.816 nan 8.230 nan 0.000 0.436 47 I N 0.997 121.640 120.570 0.121 0.000 4.139 47 I HA 0.416 4.585 4.170 -0.002 0.000 0.335 47 I C 0.444 176.616 176.117 0.091 0.000 1.327 47 I CA -0.013 61.340 61.300 0.088 0.000 1.112 47 I CB 0.336 38.381 38.000 0.075 0.000 1.058 47 I HN 0.551 nan 8.210 nan 0.000 0.396 48 S N 1.025 116.806 115.700 0.135 0.000 2.565 48 S HA 0.225 4.694 4.470 -0.002 0.000 0.269 48 S C 0.681 175.364 174.600 0.139 0.000 1.153 48 S CA -0.330 57.956 58.200 0.143 0.000 0.835 48 S CB 1.277 64.601 63.200 0.206 0.000 1.122 48 S HN 0.282 nan 8.310 nan 0.000 0.462 49 E N 2.246 122.511 120.200 0.108 0.000 2.233 49 E HA -0.255 4.094 4.350 -0.002 0.000 0.199 49 E C 1.122 177.754 176.600 0.054 0.000 1.004 49 E CA 1.702 58.145 56.400 0.073 0.000 0.819 49 E CB -0.306 29.427 29.700 0.056 0.000 0.738 49 E HN 0.789 nan 8.360 nan 0.000 0.478 50 Q N -1.583 118.267 119.800 0.082 0.000 2.140 50 Q HA 0.174 4.513 4.340 -0.002 0.000 0.227 50 Q C -1.018 174.862 176.000 -0.200 0.000 0.798 50 Q CA -0.292 55.475 55.803 -0.059 0.000 0.987 50 Q CB 0.597 29.279 28.738 -0.094 0.000 1.161 50 Q HN 0.130 nan 8.270 nan 0.000 0.480 51 W N -0.113 121.181 121.300 -0.010 0.000 2.883 51 W HA 0.595 5.254 4.660 -0.003 0.000 0.335 51 W C -1.115 175.403 176.519 -0.001 0.000 1.083 51 W CA -0.678 56.657 57.345 -0.016 0.000 1.233 51 W CB 1.793 31.232 29.460 -0.034 0.000 1.412 51 W HN -0.314 nan 8.180 nan 0.000 0.490 52 V N 3.737 123.794 119.914 0.238 0.000 2.540 52 V HA 0.491 4.610 4.120 -0.002 0.000 0.302 52 V C -0.538 175.662 176.094 0.176 0.000 1.035 52 V CA -1.094 61.298 62.300 0.153 0.000 0.873 52 V CB 1.755 33.620 31.823 0.069 0.000 0.992 52 V HN 0.276 nan 8.190 nan 0.000 0.428 53 V N 3.918 123.920 119.914 0.146 0.000 2.439 53 V HA 0.699 4.818 4.120 -0.002 0.000 0.282 53 V C 0.285 176.442 176.094 0.105 0.000 1.039 53 V CA 0.267 62.650 62.300 0.139 0.000 0.913 53 V CB 1.472 33.374 31.823 0.131 0.000 0.983 53 V HN 0.973 nan 8.190 nan 0.000 0.460 54 S N 3.066 118.820 115.700 0.089 0.000 2.998 54 S HA 0.882 5.350 4.470 -0.002 0.000 0.321 54 S C -0.519 174.083 174.600 0.003 0.000 1.171 54 S CA 0.078 58.300 58.200 0.036 0.000 0.882 54 S CB 1.672 64.870 63.200 -0.004 0.000 1.301 54 S HN 1.089 nan 8.310 nan 0.000 0.629 55 A N 0.432 123.207 122.820 -0.075 0.000 2.304 55 A HA 0.760 5.079 4.320 -0.002 0.000 0.301 55 A C 1.061 178.514 177.584 -0.218 0.000 1.132 55 A CA 0.123 52.071 52.037 -0.148 0.000 0.819 55 A CB 0.510 19.369 19.000 -0.235 0.000 1.094 55 A HN 1.309 nan 8.150 nan 0.000 0.492 56 A N 0.847 123.463 122.820 -0.340 0.000 2.015 56 A HA -0.100 4.218 4.320 -0.002 0.000 0.219 56 A C 1.707 179.027 177.584 -0.440 0.000 1.163 56 A CA 1.586 53.319 52.037 -0.508 0.000 0.646 56 A CB -0.892 17.472 19.000 -1.060 0.000 0.806 56 A HN 1.064 nan 8.150 nan 0.000 0.448 57 H N -2.015 116.835 119.070 -0.367 0.000 2.559 57 H HA -0.012 4.543 4.556 -0.002 0.000 0.273 57 H C 1.141 176.532 175.328 0.104 0.000 1.000 57 H CA 1.224 57.251 56.048 -0.034 0.000 1.195 57 H CB -0.619 29.194 29.762 0.085 0.000 1.368 57 H HN 0.386 nan 8.280 nan 0.000 0.592 58 c N 1.225 119.706 118.600 -0.198 0.000 2.613 58 c HA 0.081 4.650 4.570 -0.002 0.000 0.273 58 c C 0.850 175.086 174.090 0.244 0.000 1.304 58 c CA -0.652 55.717 56.329 0.066 0.000 1.702 58 c CB -2.460 40.013 42.510 -0.062 0.000 1.792 58 c HN 0.549 nan 8.230 nan 0.000 0.588 59 Y N 2.826 123.153 120.300 0.045 0.000 2.620 59 Y HA 0.258 4.807 4.550 -0.002 0.000 0.330 59 Y C 0.415 176.337 175.900 0.037 0.000 1.186 59 Y CA 0.960 59.094 58.100 0.057 0.000 1.467 59 Y CB 0.130 38.608 38.460 0.031 0.000 1.262 59 Y HN 0.235 nan 8.280 nan 0.000 0.550 60 K N 3.365 123.361 120.400 -0.674 0.000 2.512 60 K HA 0.217 4.535 4.320 -0.002 0.000 0.263 60 K C 0.547 176.647 176.600 -0.833 0.000 0.966 60 K CA -0.669 55.265 56.287 -0.588 0.000 0.851 60 K CB 2.137 34.396 32.500 -0.401 0.000 1.395 60 K HN 0.597 nan 8.250 nan 0.000 0.440 61 T N 0.604 114.888 114.554 -0.451 0.000 2.788 61 T HA -0.111 4.238 4.350 -0.002 0.000 0.268 61 T C 0.455 175.030 174.700 -0.208 0.000 1.044 61 T CA 1.318 63.256 62.100 -0.269 0.000 1.139 61 T CB -0.028 68.794 68.868 -0.075 0.000 0.867 61 T HN 0.306 nan 8.240 nan 0.000 0.454 62 R N 0.308 120.698 120.500 -0.183 0.000 2.575 62 R HA 0.623 4.962 4.340 -0.002 0.000 0.293 62 R C -1.868 174.377 176.300 -0.092 0.000 0.983 62 R CA -0.501 55.528 56.100 -0.118 0.000 0.887 62 R CB 0.987 31.238 30.300 -0.081 0.000 1.184 62 R HN 0.189 nan 8.270 nan 0.000 0.445 63 I N 3.175 123.712 120.570 -0.055 0.000 2.534 63 I HA 0.221 4.390 4.170 -0.002 0.000 0.288 63 I C -0.758 175.349 176.117 -0.017 0.000 1.077 63 I CA -0.742 60.562 61.300 0.007 0.000 1.051 63 I CB 2.500 40.514 38.000 0.023 0.000 1.234 63 I HN 0.518 nan 8.210 nan 0.000 0.425 64 Q N 4.851 124.645 119.800 -0.010 0.000 2.290 64 Q HA 0.540 4.879 4.340 -0.002 0.000 0.259 64 Q C -1.339 174.613 176.000 -0.080 0.000 0.941 64 Q CA -0.660 55.123 55.803 -0.034 0.000 0.912 64 Q CB 2.098 30.832 28.738 -0.006 0.000 1.244 64 Q HN 0.490 nan 8.270 nan 0.000 0.441 65 V N 4.554 124.415 119.914 -0.089 0.000 2.546 65 V HA 0.418 4.536 4.120 -0.002 0.000 0.284 65 V C -0.028 175.957 176.094 -0.181 0.000 1.050 65 V CA -0.347 61.876 62.300 -0.128 0.000 0.981 65 V CB 1.337 33.101 31.823 -0.097 0.000 0.990 65 V HN 0.750 nan 8.190 nan 0.000 0.474 66 R N 3.999 124.352 120.500 -0.246 0.000 2.494 66 R HA 0.762 5.101 4.340 -0.002 0.000 0.305 66 R C -1.369 174.779 176.300 -0.252 0.000 0.959 66 R CA -0.603 55.265 56.100 -0.387 0.000 0.864 66 R CB 1.618 31.633 30.300 -0.474 0.000 1.159 66 R HN 0.498 nan 8.270 nan 0.000 0.446 70 E N 0.186 120.436 120.200 0.083 0.000 2.331 70 E HA 0.421 4.770 4.350 -0.002 0.000 0.272 70 E C 0.588 177.389 176.600 0.335 0.000 1.036 70 E CA -0.603 55.884 56.400 0.145 0.000 0.864 70 E CB 1.463 31.179 29.700 0.027 0.000 1.035 70 E HN 0.300 nan 8.360 nan 0.000 0.408 71 H N 2.211 121.405 119.070 0.205 0.000 2.373 71 H HA 0.091 4.646 4.556 -0.003 0.000 0.290 71 H C -0.072 175.462 175.328 0.344 0.000 0.989 71 H CA 0.075 56.267 56.048 0.240 0.000 1.250 71 H CB 0.912 30.739 29.762 0.108 0.000 1.477 71 H HN 0.368 nan 8.280 nan 0.000 0.551 72 N N 1.890 120.677 118.700 0.144 0.000 2.425 72 N HA 0.070 4.809 4.740 -0.002 0.000 0.268 72 N C 1.213 176.702 175.510 -0.036 0.000 0.991 72 N CA -0.243 52.841 53.050 0.056 0.000 0.931 72 N CB 1.111 39.645 38.487 0.077 0.000 1.130 72 N HN 0.519 nan 8.380 nan 0.000 0.493 73 I N 0.523 120.944 120.570 -0.249 0.000 2.830 73 I HA 0.031 4.199 4.170 -0.002 0.000 0.263 73 I C 1.373 177.349 176.117 -0.235 0.000 1.230 73 I CA 0.814 61.827 61.300 -0.477 0.000 1.480 73 I CB 0.155 37.431 38.000 -1.206 0.000 1.095 73 I HN 0.298 nan 8.210 nan 0.000 0.455 74 K N 0.752 121.072 120.400 -0.133 0.000 2.335 74 K HA 0.288 4.607 4.320 -0.002 0.000 0.195 74 K C 0.060 176.661 176.600 0.001 0.000 1.058 74 K CA 0.171 56.428 56.287 -0.051 0.000 0.988 74 K CB 1.011 33.483 32.500 -0.046 0.000 0.880 74 K HN 0.136 nan 8.250 nan 0.000 0.513 75 V N 3.230 123.153 119.914 0.015 0.000 2.313 75 V HA 0.205 4.324 4.120 -0.002 0.000 0.278 75 V C -0.617 175.514 176.094 0.061 0.000 1.017 75 V CA -0.836 61.488 62.300 0.040 0.000 0.823 75 V CB 1.038 32.889 31.823 0.046 0.000 1.010 75 V HN 0.076 nan 8.190 nan 0.000 0.443 76 L N 4.564 125.828 121.223 0.067 0.000 2.410 76 L HA 0.257 4.596 4.340 -0.002 0.000 0.273 76 L C 1.251 178.167 176.870 0.076 0.000 1.144 76 L CA 0.745 55.638 54.840 0.087 0.000 0.863 76 L CB 0.274 42.395 42.059 0.103 0.000 1.140 76 L HN 0.624 nan 8.230 nan 0.000 0.463 77 E N 1.707 121.957 120.200 0.083 0.000 2.447 77 E HA 0.214 4.562 4.350 -0.002 0.000 0.195 77 E C 1.414 178.051 176.600 0.063 0.000 1.028 77 E CA 0.636 57.077 56.400 0.069 0.000 0.876 77 E CB 0.315 30.058 29.700 0.072 0.000 0.885 77 E HN 0.967 nan 8.360 nan 0.000 0.500 78 G N 1.010 109.857 108.800 0.077 0.000 2.213 78 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.226 78 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.226 78 G C 0.832 175.778 174.900 0.077 0.000 0.992 78 G CA 0.093 45.238 45.100 0.074 0.000 0.632 78 G HN 0.189 nan 8.290 nan 0.000 0.511 79 N N 0.972 119.714 118.700 0.069 0.000 2.336 79 N HA 0.118 4.857 4.740 -0.002 0.000 0.189 79 N C 0.309 175.849 175.510 0.049 0.000 1.113 79 N CA 0.468 53.551 53.050 0.054 0.000 0.858 79 N CB 0.269 38.780 38.487 0.040 0.000 0.970 79 N HN 0.607 nan 8.380 nan 0.000 0.471 80 E N 0.932 121.174 120.200 0.072 0.000 2.383 80 E HA 0.125 4.474 4.350 -0.002 0.000 0.264 80 E C -0.086 176.512 176.600 -0.003 0.000 1.050 80 E CA 0.381 56.771 56.400 -0.018 0.000 0.896 80 E CB 0.773 30.463 29.700 -0.016 0.000 0.982 80 E HN 0.094 nan 8.360 nan 0.000 0.424 81 Q N 1.476 121.132 119.800 -0.240 0.000 2.353 81 Q HA 0.493 4.832 4.340 -0.002 0.000 0.268 81 Q C -1.099 174.633 176.000 -0.448 0.000 1.045 81 Q CA -0.589 55.132 55.803 -0.135 0.000 0.811 81 Q CB 1.644 30.346 28.738 -0.060 0.000 1.305 81 Q HN 0.441 nan 8.270 nan 0.000 0.447 82 F N 3.001 122.935 119.950 -0.028 0.000 2.430 82 F HA 0.521 5.046 4.527 -0.002 0.000 0.362 82 F C -0.307 175.466 175.800 -0.044 0.000 1.103 82 F CA -0.586 57.388 58.000 -0.043 0.000 1.045 82 F CB 0.941 39.915 39.000 -0.044 0.000 1.276 82 F HN 0.249 nan 8.300 nan 0.000 0.444 83 I N 3.005 123.594 120.570 0.033 0.000 2.478 83 I HA 0.299 4.468 4.170 -0.002 0.000 0.287 83 I C -0.604 175.498 176.117 -0.026 0.000 1.042 83 I CA -0.964 60.335 61.300 -0.001 0.000 1.067 83 I CB 1.506 39.485 38.000 -0.035 0.000 1.233 83 I HN 0.424 nan 8.210 nan 0.000 0.431 84 N N 3.675 122.361 118.700 -0.024 0.000 2.482 84 N HA 0.303 5.042 4.740 -0.002 0.000 0.260 84 N C -0.065 175.403 175.510 -0.069 0.000 1.236 84 N CA -0.169 52.857 53.050 -0.040 0.000 0.938 84 N CB 1.370 39.836 38.487 -0.035 0.000 1.128 84 N HN 0.718 nan 8.380 nan 0.000 0.448 85 A N 0.746 123.521 122.820 -0.075 0.000 2.354 85 A HA 0.491 4.809 4.320 -0.002 0.000 0.281 85 A C 1.058 178.582 177.584 -0.100 0.000 1.174 85 A CA -0.250 51.727 52.037 -0.100 0.000 0.828 85 A CB 0.108 19.058 19.000 -0.084 0.000 1.099 85 A HN 0.748 nan 8.150 nan 0.000 0.516 86 A N 2.941 125.681 122.820 -0.133 0.000 1.970 86 A HA 0.220 4.539 4.320 -0.002 0.000 0.216 86 A C 1.002 178.524 177.584 -0.102 0.000 1.170 86 A CA 1.191 53.159 52.037 -0.115 0.000 0.645 86 A CB 0.008 18.928 19.000 -0.133 0.000 0.816 86 A HN 0.656 nan 8.150 nan 0.000 0.447 87 K N -0.618 119.698 120.400 -0.140 0.000 2.468 87 K HA 0.690 5.008 4.320 -0.002 0.000 0.252 87 K C -1.543 175.041 176.600 -0.026 0.000 0.932 87 K CA -0.061 56.185 56.287 -0.067 0.000 0.794 87 K CB 2.135 34.593 32.500 -0.069 0.000 1.241 87 K HN 0.233 nan 8.250 nan 0.000 0.428 88 I N 4.543 125.153 120.570 0.066 0.000 2.418 88 I HA 0.464 4.633 4.170 -0.002 0.000 0.287 88 I C -0.746 175.526 176.117 0.260 0.000 1.008 88 I CA -0.653 60.727 61.300 0.135 0.000 1.104 88 I CB 1.367 39.404 38.000 0.061 0.000 1.264 88 I HN 0.398 nan 8.210 nan 0.000 0.438 89 I N 6.096 126.838 120.570 0.286 0.000 2.493 89 I HA 0.368 4.537 4.170 -0.002 0.000 0.279 89 I C -0.000 176.338 176.117 0.369 0.000 1.045 89 I CA -0.488 60.998 61.300 0.309 0.000 1.106 89 I CB 1.234 39.407 38.000 0.288 0.000 1.216 89 I HN 0.530 nan 8.210 nan 0.000 0.459 90 R N 3.039 123.697 120.500 0.263 0.000 2.679 90 R HA 0.182 4.521 4.340 -0.002 0.000 0.269 90 R C 0.442 176.846 176.300 0.173 0.000 1.076 90 R CA -0.539 55.664 56.100 0.172 0.000 1.160 90 R CB 0.399 30.715 30.300 0.026 0.000 1.054 90 R HN 0.474 nan 8.270 nan 0.000 0.507 91 H N 3.866 122.839 119.070 -0.161 0.000 2.964 91 H HA -0.011 4.544 4.556 -0.002 0.000 0.328 91 H C -1.508 173.712 175.328 -0.181 0.000 1.030 91 H CA -1.312 54.397 56.048 -0.564 0.000 1.445 91 H CB 1.198 30.477 29.762 -0.806 0.000 1.449 91 H HN 0.389 nan 8.280 nan 0.000 0.581 92 P HA -0.161 nan 4.420 nan 0.000 0.217 92 P C 0.848 178.156 177.300 0.012 0.000 1.148 92 P CA 1.516 64.536 63.100 -0.134 0.000 0.834 92 P CB 0.279 31.876 31.700 -0.171 0.000 0.783 93 K N -2.072 118.438 120.400 0.183 0.000 2.372 93 K HA 0.037 4.356 4.320 -0.002 0.000 0.200 93 K C 0.285 176.974 176.600 0.148 0.000 1.022 93 K CA -0.684 55.712 56.287 0.181 0.000 1.125 93 K CB -0.140 32.477 32.500 0.195 0.000 0.855 93 K HN 0.088 nan 8.250 nan 0.000 0.524 94 Y N 2.034 122.365 120.300 0.051 0.000 2.810 94 Y HA -0.116 4.433 4.550 -0.003 0.000 0.332 94 Y C -0.352 175.532 175.900 -0.027 0.000 1.243 94 Y CA 0.285 58.374 58.100 -0.017 0.000 1.537 94 Y CB 0.096 38.543 38.460 -0.022 0.000 1.265 94 Y HN -0.011 nan 8.280 nan 0.000 0.572 95 N N 5.259 123.550 118.700 -0.681 0.000 2.476 95 N HA 0.230 4.969 4.740 -0.002 0.000 0.257 95 N C 0.485 175.429 175.510 -0.944 0.000 0.970 95 N CA -0.793 51.870 53.050 -0.644 0.000 0.938 95 N CB 0.603 38.908 38.487 -0.302 0.000 1.144 95 N HN 0.755 nan 8.380 nan 0.000 0.500 96 R N 2.438 122.431 120.500 -0.845 0.000 2.323 96 R HA 0.028 4.366 4.340 -0.002 0.000 0.198 96 R C -0.385 175.736 176.300 -0.298 0.000 0.988 96 R CA 0.813 56.578 56.100 -0.559 0.000 1.041 96 R CB 0.060 30.223 30.300 -0.230 0.000 0.926 96 R HN 0.555 nan 8.270 nan 0.000 0.476 97 D N 1.164 121.386 120.400 -0.296 0.000 2.414 97 D HA -0.073 4.566 4.640 -0.002 0.000 0.237 97 D C 1.601 177.735 176.300 -0.277 0.000 0.975 97 D CA 1.804 55.663 54.000 -0.234 0.000 0.917 97 D CB 0.017 40.708 40.800 -0.181 0.000 1.061 97 D HN 0.374 nan 8.370 nan 0.000 0.480 98 T N -0.945 113.447 114.554 -0.270 0.000 3.057 98 T HA 0.157 4.505 4.350 -0.002 0.000 0.254 98 T C 1.496 176.014 174.700 -0.302 0.000 1.094 98 T CA -0.044 61.895 62.100 -0.267 0.000 1.088 98 T CB 0.041 68.806 68.868 -0.171 0.000 0.934 98 T HN 0.192 nan 8.240 nan 0.000 0.497 99 L N 0.035 121.093 121.223 -0.275 0.000 4.496 99 L HA -0.152 4.186 4.340 -0.002 0.000 0.419 99 L C -0.003 176.900 176.870 0.055 0.000 1.139 99 L CA 0.335 55.110 54.840 -0.109 0.000 0.975 99 L CB -2.458 39.431 42.059 -0.283 0.000 2.099 99 L HN 0.343 nan 8.230 nan 0.000 0.818 100 D N 1.752 122.143 120.400 -0.015 0.000 2.472 100 D HA 0.065 4.704 4.640 -0.002 0.000 0.237 100 D C 1.088 177.463 176.300 0.124 0.000 1.141 100 D CA 0.813 54.845 54.000 0.053 0.000 0.875 100 D CB 0.326 41.122 40.800 -0.007 0.000 1.192 100 D HN 0.280 nan 8.370 nan 0.000 0.450 101 N N 1.959 120.730 118.700 0.119 0.000 2.735 101 N HA -0.240 4.498 4.740 -0.002 0.000 0.248 101 N C -0.889 174.650 175.510 0.048 0.000 1.083 101 N CA 0.518 53.564 53.050 -0.007 0.000 0.703 101 N CB -1.060 37.327 38.487 -0.168 0.000 1.005 101 N HN 0.506 nan 8.380 nan 0.000 0.550 102 D N 1.196 121.683 120.400 0.145 0.000 2.541 102 D HA 0.404 5.043 4.640 -0.002 0.000 0.231 102 D C -0.007 176.212 176.300 -0.135 0.000 1.163 102 D CA 0.231 54.255 54.000 0.040 0.000 1.077 102 D CB -0.269 40.673 40.800 0.236 0.000 1.110 102 D HN 0.469 nan 8.370 nan 0.000 0.499 103 I N 2.008 122.417 120.570 -0.268 0.000 2.827 103 I HA 0.438 4.607 4.170 -0.002 0.000 0.298 103 I C -1.668 174.401 176.117 -0.079 0.000 1.235 103 I CA -0.782 60.383 61.300 -0.226 0.000 1.021 103 I CB 1.739 39.430 38.000 -0.515 0.000 1.259 103 I HN 0.140 nan 8.210 nan 0.000 0.427 104 M N 7.218 126.885 119.600 0.113 0.000 2.470 104 M HA 0.550 5.029 4.480 -0.002 0.000 0.285 104 M C -2.305 174.186 176.300 0.318 0.000 1.213 104 M CA -0.614 54.833 55.300 0.246 0.000 0.901 104 M CB 2.284 34.954 32.600 0.116 0.000 1.718 104 M HN 0.478 nan 8.290 nan 0.000 0.469 105 L N 4.586 126.028 121.223 0.365 0.000 2.341 105 L HA 0.637 4.976 4.340 -0.002 0.000 0.278 105 L C -1.258 175.792 176.870 0.300 0.000 1.005 105 L CA -0.725 54.298 54.840 0.306 0.000 0.818 105 L CB 2.197 44.359 42.059 0.172 0.000 1.259 105 L HN 0.679 nan 8.230 nan 0.000 0.418 106 I N 3.482 124.198 120.570 0.243 0.000 2.418 106 I HA 0.302 4.471 4.170 -0.002 0.000 0.287 106 I C -0.219 175.769 176.117 -0.216 0.000 1.008 106 I CA -0.533 60.795 61.300 0.046 0.000 1.104 106 I CB 2.000 40.002 38.000 0.004 0.000 1.264 106 I HN 0.465 nan 8.210 nan 0.000 0.438 107 K N 7.323 127.364 120.400 -0.598 0.000 2.227 107 K HA 0.495 4.814 4.320 -0.002 0.000 0.280 107 K C -0.760 175.518 176.600 -0.537 0.000 1.041 107 K CA -0.578 55.045 56.287 -1.105 0.000 0.905 107 K CB 0.872 32.564 32.500 -1.348 0.000 1.068 107 K HN 0.561 nan 8.250 nan 0.000 0.470 108 L N 3.377 124.329 121.223 -0.452 0.000 2.426 108 L HA -0.002 4.337 4.340 -0.002 0.000 0.271 108 L C 1.880 178.618 176.870 -0.220 0.000 1.169 108 L CA -0.206 54.482 54.840 -0.254 0.000 0.836 108 L CB 1.247 43.197 42.059 -0.182 0.000 1.112 108 L HN 0.861 nan 8.230 nan 0.000 0.465 109 S N 0.687 116.299 115.700 -0.145 0.000 2.383 109 S HA -0.102 4.367 4.470 -0.002 0.000 0.229 109 S C 0.742 175.288 174.600 -0.089 0.000 1.030 109 S CA 0.769 58.904 58.200 -0.108 0.000 1.002 109 S CB -0.250 62.907 63.200 -0.072 0.000 0.829 109 S HN 0.735 nan 8.310 nan 0.000 0.467 110 S N 1.356 117.009 115.700 -0.078 0.000 2.542 110 S HA 0.681 5.149 4.470 -0.002 0.000 0.293 110 S C -3.337 171.229 174.600 -0.058 0.000 1.089 110 S CA -1.941 56.227 58.200 -0.055 0.000 0.961 110 S CB 1.724 64.906 63.200 -0.030 0.000 1.062 110 S HN 0.128 nan 8.310 nan 0.000 0.483 111 P HA 0.240 nan 4.420 nan 0.000 0.268 111 P C -0.181 177.110 177.300 -0.015 0.000 1.204 111 P CA 0.029 63.113 63.100 -0.027 0.000 0.768 111 P CB 0.164 31.861 31.700 -0.005 0.000 0.842 112 A N 3.898 126.710 122.820 -0.012 0.000 2.540 112 A HA 0.106 4.424 4.320 -0.002 0.000 0.239 112 A C 0.400 177.990 177.584 0.009 0.000 1.061 112 A CA -0.130 51.905 52.037 -0.003 0.000 0.758 112 A CB -0.309 18.692 19.000 0.003 0.000 0.991 112 A HN 0.412 nan 8.150 nan 0.000 0.502 113 V N 4.774 124.694 119.914 0.010 0.000 2.470 113 V HA 0.047 4.166 4.120 -0.002 0.000 0.276 113 V C 0.349 176.455 176.094 0.020 0.000 1.040 113 V CA -0.240 62.070 62.300 0.016 0.000 1.008 113 V CB 0.326 32.160 31.823 0.018 0.000 0.990 113 V HN 0.590 nan 8.190 nan 0.000 0.477 114 I N 6.271 126.855 120.570 0.024 0.000 2.416 114 I HA 0.354 4.522 4.170 -0.002 0.000 0.288 114 I C 0.331 176.464 176.117 0.026 0.000 1.051 114 I CA 0.286 61.603 61.300 0.028 0.000 1.375 114 I CB 0.428 38.448 38.000 0.032 0.000 1.407 114 I HN 0.973 nan 8.210 nan 0.000 0.516 115 N N 4.111 122.827 118.700 0.027 0.000 3.587 115 N HA 0.506 5.245 4.740 -0.002 0.000 0.339 115 N C 0.262 175.787 175.510 0.025 0.000 1.636 115 N CA -0.262 52.802 53.050 0.024 0.000 0.788 115 N CB 0.376 38.876 38.487 0.022 0.000 2.205 115 N HN 0.259 nan 8.380 nan 0.000 0.600 116 A N -0.965 121.867 122.820 0.021 0.000 2.016 116 A HA 0.097 4.415 4.320 -0.002 0.000 0.217 116 A C 1.750 179.343 177.584 0.015 0.000 1.162 116 A CA 0.781 52.829 52.037 0.019 0.000 0.662 116 A CB -0.497 18.512 19.000 0.014 0.000 0.812 116 A HN 0.451 nan 8.150 nan 0.000 0.450 117 R N -0.861 119.648 120.500 0.015 0.000 2.276 117 R HA 0.173 4.511 4.340 -0.002 0.000 0.196 117 R C -0.673 175.634 176.300 0.011 0.000 0.961 117 R CA 0.446 56.552 56.100 0.011 0.000 1.024 117 R CB 0.341 30.651 30.300 0.018 0.000 0.940 117 R HN 0.284 nan 8.270 nan 0.000 0.480 118 V N 1.479 121.405 119.914 0.021 0.000 2.462 118 V HA 0.251 4.369 4.120 -0.002 0.000 0.288 118 V C -0.500 175.622 176.094 0.046 0.000 1.020 118 V CA -0.556 61.761 62.300 0.028 0.000 0.857 118 V CB 1.554 33.387 31.823 0.018 0.000 1.013 118 V HN 0.227 nan 8.190 nan 0.000 0.431 119 S N 2.090 117.833 115.700 0.072 0.000 2.656 119 S HA 0.784 5.252 4.470 -0.002 0.000 0.273 119 S C -0.273 174.412 174.600 0.141 0.000 1.168 119 S CA -0.367 57.888 58.200 0.091 0.000 0.817 119 S CB 2.094 65.344 63.200 0.082 0.000 1.146 119 S HN 0.862 nan 8.310 nan 0.000 0.475 120 T N -0.898 113.726 114.554 0.118 0.000 2.899 120 T HA 0.691 5.040 4.350 -0.002 0.000 0.284 120 T C -0.326 174.429 174.700 0.091 0.000 1.004 120 T CA -0.576 61.594 62.100 0.116 0.000 1.043 120 T CB 0.666 69.581 68.868 0.078 0.000 1.013 120 T HN 0.749 nan 8.240 nan 0.000 0.518 121 I N 1.183 121.758 120.570 0.009 0.000 2.412 121 I HA 0.469 4.638 4.170 -0.002 0.000 0.296 121 I C 0.032 176.091 176.117 -0.097 0.000 0.987 121 I CA -0.250 60.944 61.300 -0.177 0.000 1.180 121 I CB 1.881 39.528 38.000 -0.588 0.000 1.340 121 I HN 0.807 nan 8.210 nan 0.000 0.455 122 S N 6.781 122.426 115.700 -0.091 0.000 2.549 122 S HA 0.417 4.885 4.470 -0.002 0.000 0.279 122 S C 0.092 174.673 174.600 -0.032 0.000 1.321 122 S CA -0.484 57.691 58.200 -0.041 0.000 1.054 122 S CB 0.189 63.370 63.200 -0.032 0.000 0.899 122 S HN 0.481 nan 8.310 nan 0.000 0.497 123 L N 4.779 126.000 121.223 -0.002 0.000 2.476 123 L HA 0.279 4.617 4.340 -0.002 0.000 0.264 123 L C -1.734 175.163 176.870 0.045 0.000 1.224 123 L CA -1.672 53.183 54.840 0.026 0.000 0.821 123 L CB -0.047 42.033 42.059 0.035 0.000 1.101 123 L HN 0.387 nan 8.230 nan 0.000 0.488 124 P HA 0.147 nan 4.420 nan 0.000 0.277 124 P C -0.814 176.590 177.300 0.174 0.000 1.240 124 P CA -0.349 62.813 63.100 0.103 0.000 0.798 124 P CB 1.162 32.944 31.700 0.137 0.000 0.979 128 P HA 0.433 nan 4.420 nan 0.000 0.272 128 P C -2.530 174.551 177.300 -0.365 0.000 1.230 128 P CA -0.831 61.965 63.100 -0.507 0.000 0.788 128 P CB -0.519 31.004 31.700 -0.296 0.000 0.949 129 P HA 0.122 nan 4.420 nan 0.000 0.266 129 P C -0.630 176.517 177.300 -0.254 0.000 1.186 129 P CA 0.540 63.401 63.100 -0.398 0.000 0.767 129 P CB 0.179 31.375 31.700 -0.839 0.000 0.820 133 G N 1.230 110.017 108.800 -0.022 0.000 2.195 133 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.246 133 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.246 133 G C 0.456 175.339 174.900 -0.028 0.000 0.984 133 G CA 0.579 45.664 45.100 -0.025 0.000 0.633 133 G HN 1.690 nan 8.290 nan 0.000 0.525 134 T N 1.251 115.787 114.554 -0.031 0.000 2.870 134 T HA 0.459 4.808 4.350 -0.002 0.000 0.300 134 T C 0.266 174.948 174.700 -0.030 0.000 0.989 134 T CA 0.244 62.325 62.100 -0.031 0.000 1.139 134 T CB 1.825 70.669 68.868 -0.040 0.000 0.920 134 T HN 0.408 nan 8.240 nan 0.000 0.537 135 E N 1.264 121.453 120.200 -0.020 0.000 2.338 135 E HA 0.327 4.675 4.350 -0.002 0.000 0.272 135 E C -0.839 175.755 176.600 -0.010 0.000 1.029 135 E CA -0.205 56.188 56.400 -0.013 0.000 0.872 135 E CB 0.315 30.021 29.700 0.011 0.000 1.015 135 E HN 0.668 nan 8.360 nan 0.000 0.417 136 c N 3.372 121.963 118.600 -0.016 0.000 2.848 136 c HA 0.601 5.169 4.570 -0.002 0.000 0.317 136 c C -1.089 173.004 174.090 0.004 0.000 1.260 136 c CA -0.918 55.401 56.329 -0.017 0.000 1.656 136 c CB 1.011 43.489 42.510 -0.054 0.000 2.174 136 c HN 0.716 nan 8.230 nan 0.000 0.479 137 L N 2.694 123.924 121.223 0.012 0.000 2.316 137 L HA 0.695 5.034 4.340 -0.002 0.000 0.280 137 L C -0.843 176.029 176.870 0.003 0.000 1.006 137 L CA 0.054 54.914 54.840 0.033 0.000 0.836 137 L CB 0.356 42.459 42.059 0.074 0.000 1.221 137 L HN 0.566 nan 8.230 nan 0.000 0.418 138 I N 4.039 124.593 120.570 -0.027 0.000 2.412 138 I HA 0.683 4.852 4.170 -0.002 0.000 0.296 138 I C -0.061 176.020 176.117 -0.060 0.000 0.987 138 I CA -0.246 61.032 61.300 -0.037 0.000 1.180 138 I CB 1.845 39.820 38.000 -0.042 0.000 1.340 138 I HN 0.714 nan 8.210 nan 0.000 0.455 139 S N 3.116 118.780 115.700 -0.060 0.000 2.564 139 S HA 1.003 5.472 4.470 -0.002 0.000 0.274 139 S C -0.501 173.990 174.600 -0.181 0.000 1.124 139 S CA -0.574 57.527 58.200 -0.165 0.000 0.869 139 S CB 2.307 65.383 63.200 -0.207 0.000 1.105 139 S HN 1.150 nan 8.310 nan 0.000 0.472 140 G N 0.030 108.640 108.800 -0.317 0.000 2.323 140 G HA2 0.367 4.326 3.960 -0.002 0.000 0.291 140 G HA3 0.367 4.326 3.960 -0.002 0.000 0.291 140 G C -1.486 173.159 174.900 -0.426 0.000 1.278 140 G CA -0.743 44.139 45.100 -0.363 0.000 0.860 140 G HN 0.635 nan 8.290 nan 0.000 0.504 141 W N 1.519 122.809 121.300 -0.017 0.000 3.067 141 W HA 0.411 5.070 4.660 -0.001 0.000 0.417 141 W C 1.099 177.657 176.519 0.064 0.000 1.029 141 W CA -0.189 57.148 57.345 -0.013 0.000 1.992 141 W CB 0.600 30.034 29.460 -0.044 0.000 1.122 141 W HN 0.779 nan 8.180 nan 0.000 0.681 142 G N 1.354 110.283 108.800 0.215 0.000 2.667 142 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.250 142 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.250 142 G C 0.158 175.093 174.900 0.059 0.000 1.212 142 G CA -0.356 44.873 45.100 0.214 0.000 0.874 142 G HN -0.027 nan 8.290 nan 0.000 0.561 143 N N -0.725 117.910 118.700 -0.107 0.000 2.292 143 N HA -0.054 4.685 4.740 -0.002 0.000 0.258 143 N C 1.652 177.047 175.510 -0.191 0.000 1.261 143 N CA 0.867 53.646 53.050 -0.452 0.000 0.845 143 N CB 0.866 39.049 38.487 -0.508 0.000 1.064 143 N HN 0.513 nan 8.380 nan 0.000 0.471 144 T N 0.689 115.136 114.554 -0.178 0.000 3.014 144 T HA 0.145 4.493 4.350 -0.002 0.000 0.250 144 T C 1.251 175.923 174.700 -0.047 0.000 1.060 144 T CA -0.061 61.992 62.100 -0.078 0.000 1.040 144 T CB -0.228 68.611 68.868 -0.048 0.000 0.971 144 T HN 0.560 nan 8.240 nan 0.000 0.497 145 L N 1.492 122.674 121.223 -0.068 0.000 4.179 145 L HA -0.254 4.084 4.340 -0.002 0.000 0.418 145 L C 1.804 178.692 176.870 0.030 0.000 1.168 145 L CA 0.590 55.424 54.840 -0.010 0.000 0.972 145 L CB -2.556 39.513 42.059 0.016 0.000 2.005 145 L HN 0.640 nan 8.230 nan 0.000 0.935 146 S N -1.070 114.652 115.700 0.037 0.000 2.489 146 S HA 0.018 4.486 4.470 -0.002 0.000 0.228 146 S C 0.567 175.248 174.600 0.135 0.000 0.995 146 S CA 0.494 58.731 58.200 0.062 0.000 0.934 146 S CB 0.256 63.490 63.200 0.056 0.000 0.771 146 S HN 0.427 nan 8.310 nan 0.000 0.522 147 F N 1.687 121.629 119.950 -0.014 0.000 2.883 147 F HA 0.499 5.025 4.527 -0.001 0.000 0.383 147 F C 0.556 176.356 175.800 0.001 0.000 1.342 147 F CA -0.404 57.594 58.000 -0.003 0.000 1.150 147 F CB 0.425 39.426 39.000 0.001 0.000 2.189 147 F HN 0.432 nan 8.300 nan 0.000 0.593 148 G N 2.041 111.007 108.800 0.277 0.000 2.601 148 G HA2 0.105 4.064 3.960 -0.002 0.000 0.261 148 G HA3 0.105 4.064 3.960 -0.002 0.000 0.261 148 G C 0.022 174.964 174.900 0.070 0.000 1.289 148 G CA -0.108 45.076 45.100 0.139 0.000 0.920 148 G HN 1.550 nan 8.290 nan 0.000 0.571 149 A N 0.111 122.952 122.820 0.035 0.000 2.524 149 A HA 0.506 4.825 4.320 -0.002 0.000 0.250 149 A C 0.274 177.823 177.584 -0.059 0.000 1.078 149 A CA 1.415 53.435 52.037 -0.028 0.000 0.761 149 A CB 0.102 19.128 19.000 0.043 0.000 1.012 149 A HN 1.208 nan 8.150 nan 0.000 0.500 150 D N 1.335 121.626 120.400 -0.181 0.000 2.575 150 D HA 0.454 5.092 4.640 -0.002 0.000 0.250 150 D C -1.559 174.556 176.300 -0.308 0.000 1.279 150 D CA -0.259 53.660 54.000 -0.135 0.000 0.925 150 D CB 0.523 41.303 40.800 -0.033 0.000 1.261 150 D HN 0.443 nan 8.370 nan 0.000 0.567 151 Y N 4.547 124.873 120.300 0.042 0.000 2.452 151 Y HA 0.305 4.855 4.550 -0.001 0.000 0.348 151 Y C -1.676 174.253 175.900 0.048 0.000 0.985 151 Y CA -1.600 56.531 58.100 0.052 0.000 1.214 151 Y CB 0.648 39.135 38.460 0.045 0.000 1.136 151 Y HN 0.247 nan 8.280 nan 0.000 0.523 152 P HA 0.150 nan 4.420 nan 0.000 0.281 152 P C -0.388 177.010 177.300 0.162 0.000 1.249 152 P CA -0.350 62.819 63.100 0.115 0.000 0.810 152 P CB 1.979 33.723 31.700 0.073 0.000 1.008 153 D N 0.037 120.497 120.400 0.099 0.000 2.162 153 D HA -0.028 4.611 4.640 -0.002 0.000 0.205 153 D C 0.308 176.698 176.300 0.151 0.000 0.964 153 D CA 1.167 55.200 54.000 0.055 0.000 0.847 153 D CB 0.212 41.021 40.800 0.015 0.000 0.988 153 D HN 0.535 nan 8.370 nan 0.000 0.480 154 E N 0.876 121.128 120.200 0.088 0.000 2.313 154 E HA 0.206 4.555 4.350 -0.002 0.000 0.276 154 E C -0.179 176.325 176.600 -0.161 0.000 1.031 154 E CA -0.811 55.543 56.400 -0.077 0.000 0.857 154 E CB 1.711 31.346 29.700 -0.109 0.000 1.040 154 E HN -0.056 nan 8.360 nan 0.000 0.408 155 L N 3.613 124.551 121.223 -0.475 0.000 2.559 155 L HA -0.020 4.319 4.340 -0.002 0.000 0.274 155 L C -0.409 176.159 176.870 -0.503 0.000 1.205 155 L CA 0.751 55.076 54.840 -0.859 0.000 0.907 155 L CB -0.009 41.562 42.059 -0.812 0.000 1.153 155 L HN 0.308 nan 8.230 nan 0.000 0.490 156 K N 3.989 124.092 120.400 -0.496 0.000 2.221 156 K HA 0.587 4.906 4.320 -0.002 0.000 0.243 156 K C -1.110 175.244 176.600 -0.411 0.000 0.968 156 K CA -0.416 55.659 56.287 -0.352 0.000 0.846 156 K CB 1.769 34.124 32.500 -0.241 0.000 1.141 156 K HN 0.620 nan 8.250 nan 0.000 0.434 157 c N 1.308 119.572 118.600 -0.561 0.000 2.898 157 c HA 0.696 5.265 4.570 -0.002 0.000 0.304 157 c C -1.284 172.418 174.090 -0.647 0.000 1.237 157 c CA -0.791 55.134 56.329 -0.673 0.000 1.529 157 c CB 1.463 43.408 42.510 -0.942 0.000 2.021 157 c HN 0.738 nan 8.230 nan 0.000 0.474 158 L N 3.032 124.097 121.223 -0.263 0.000 2.562 158 L HA 0.515 4.854 4.340 -0.002 0.000 0.266 158 L C -1.475 175.466 176.870 0.117 0.000 0.949 158 L CA 0.177 55.018 54.840 0.002 0.000 0.879 158 L CB 1.578 43.659 42.059 0.037 0.000 1.278 158 L HN 0.598 nan 8.230 nan 0.000 0.404 159 D N 4.661 125.208 120.400 0.245 0.000 2.249 159 D HA 0.726 5.365 4.640 -0.002 0.000 0.246 159 D C -0.586 175.864 176.300 0.250 0.000 1.114 159 D CA 0.236 54.360 54.000 0.206 0.000 0.854 159 D CB 1.979 42.906 40.800 0.212 0.000 1.132 159 D HN 0.745 nan 8.370 nan 0.000 0.461 160 A N 3.560 126.432 122.820 0.086 0.000 2.547 160 A HA 0.622 4.941 4.320 -0.002 0.000 0.297 160 A C -2.901 174.554 177.584 -0.215 0.000 1.056 160 A CA -1.350 50.606 52.037 -0.134 0.000 0.688 160 A CB 2.192 21.099 19.000 -0.154 0.000 1.282 160 A HN 0.220 nan 8.150 nan 0.000 0.400 161 P HA 0.370 nan 4.420 nan 0.000 0.284 161 P C -0.202 176.995 177.300 -0.171 0.000 1.253 161 P CA -0.241 62.735 63.100 -0.207 0.000 0.800 161 P CB 1.080 32.658 31.700 -0.204 0.000 0.961 162 V N 4.379 124.257 119.914 -0.061 0.000 2.475 162 V HA -0.081 4.038 4.120 -0.002 0.000 0.292 162 V C 1.044 177.141 176.094 0.004 0.000 1.003 162 V CA 0.520 62.839 62.300 0.031 0.000 1.120 162 V CB -1.160 30.714 31.823 0.085 0.000 0.937 162 V HN 0.342 nan 8.190 nan 0.000 0.476 163 L N 4.547 125.779 121.223 0.015 0.000 2.456 163 L HA 0.413 4.752 4.340 -0.002 0.000 0.257 163 L C 1.155 178.053 176.870 0.047 0.000 1.162 163 L CA -0.520 54.325 54.840 0.008 0.000 0.808 163 L CB 0.858 42.917 42.059 -0.001 0.000 1.136 163 L HN 0.781 nan 8.230 nan 0.000 0.466 164 T N -2.232 112.342 114.554 0.032 0.000 2.856 164 T HA -0.022 4.327 4.350 -0.002 0.000 0.306 164 T C 0.675 175.409 174.700 0.057 0.000 1.062 164 T CA -0.443 61.679 62.100 0.036 0.000 1.083 164 T CB 1.121 70.003 68.868 0.024 0.000 0.984 164 T HN 0.590 nan 8.240 nan 0.000 0.542 165 Q N 1.637 121.470 119.800 0.056 0.000 2.135 165 Q HA -0.039 4.300 4.340 -0.002 0.000 0.204 165 Q C 2.385 178.424 176.000 0.065 0.000 0.981 165 Q CA 2.274 58.118 55.803 0.069 0.000 0.856 165 Q CB -1.176 27.597 28.738 0.057 0.000 0.902 165 Q HN 0.937 nan 8.270 nan 0.000 0.425 166 A N 0.572 123.420 122.820 0.048 0.000 1.873 166 A HA -0.272 4.046 4.320 -0.002 0.000 0.218 166 A C 1.987 179.599 177.584 0.047 0.000 1.193 166 A CA 1.929 53.992 52.037 0.043 0.000 0.629 166 A CB -0.771 18.248 19.000 0.031 0.000 0.826 166 A HN 0.585 nan 8.150 nan 0.000 0.447 167 E N -1.214 119.012 120.200 0.043 0.000 2.110 167 E HA -0.203 4.145 4.350 -0.002 0.000 0.193 167 E C 2.106 178.741 176.600 0.058 0.000 0.988 167 E CA 1.083 57.508 56.400 0.040 0.000 0.804 167 E CB -0.421 29.297 29.700 0.031 0.000 0.745 167 E HN 0.684 nan 8.360 nan 0.000 0.458 168 c N 1.355 120.006 118.600 0.085 0.000 2.436 168 c HA -0.123 4.445 4.570 -0.002 0.000 0.277 168 c C 2.429 176.625 174.090 0.176 0.000 1.241 168 c CA 0.938 57.349 56.329 0.136 0.000 1.721 168 c CB -0.555 42.031 42.510 0.126 0.000 2.043 168 c HN 0.328 nan 8.230 nan 0.000 0.472 169 K N 0.495 120.976 120.400 0.135 0.000 2.147 169 K HA -0.084 4.234 4.320 -0.002 0.000 0.205 169 K C 2.153 178.812 176.600 0.099 0.000 1.049 169 K CA 1.420 57.787 56.287 0.133 0.000 0.936 169 K CB -0.337 32.223 32.500 0.100 0.000 0.722 169 K HN 0.576 nan 8.250 nan 0.000 0.446 170 A N 0.938 123.796 122.820 0.063 0.000 1.969 170 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 170 A C 2.191 179.772 177.584 -0.005 0.000 1.169 170 A CA 1.573 53.629 52.037 0.032 0.000 0.635 170 A CB -0.288 18.726 19.000 0.023 0.000 0.810 170 A HN 0.132 nan 8.150 nan 0.000 0.445 171 S N -1.959 113.722 115.700 -0.032 0.000 2.387 171 S HA 0.010 4.479 4.470 -0.002 0.000 0.226 171 S C -0.024 174.327 174.600 -0.415 0.000 1.026 171 S CA 0.789 58.850 58.200 -0.231 0.000 0.972 171 S CB -0.236 62.816 63.200 -0.248 0.000 0.814 171 S HN 0.606 nan 8.310 nan 0.000 0.477 172 Y N 0.867 121.217 120.300 0.083 0.000 2.511 172 Y HA 0.392 4.941 4.550 -0.001 0.000 0.356 172 Y C -2.914 173.052 175.900 0.111 0.000 1.002 172 Y CA -3.009 55.166 58.100 0.126 0.000 1.127 172 Y CB 0.182 38.744 38.460 0.170 0.000 1.137 172 Y HN 0.043 nan 8.280 nan 0.000 0.652 173 P HA 0.122 nan 4.420 nan 0.000 0.263 173 P C 1.022 178.393 177.300 0.119 0.000 1.195 173 P CA 1.464 64.635 63.100 0.118 0.000 0.762 173 P CB 0.788 32.531 31.700 0.073 0.000 0.799 174 G N 3.053 111.914 108.800 0.102 0.000 2.179 174 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.260 174 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.260 174 G C 0.934 175.884 174.900 0.085 0.000 0.977 174 G CA 0.058 45.203 45.100 0.076 0.000 0.641 174 G HN 0.533 nan 8.290 nan 0.000 0.533 175 K N -0.555 119.935 120.400 0.150 0.000 2.391 175 K HA 0.328 4.647 4.320 -0.002 0.000 0.197 175 K C 0.675 177.410 176.600 0.225 0.000 1.087 175 K CA -0.039 56.349 56.287 0.169 0.000 1.012 175 K CB 1.077 33.757 32.500 0.299 0.000 0.925 175 K HN 0.360 nan 8.250 nan 0.000 0.547 176 I N 3.721 124.416 120.570 0.210 0.000 2.325 176 I HA 0.061 4.229 4.170 -0.002 0.000 0.291 176 I C 1.054 177.255 176.117 0.141 0.000 1.019 176 I CA -0.104 61.312 61.300 0.194 0.000 1.302 176 I CB 0.595 38.694 38.000 0.164 0.000 1.401 176 I HN 0.052 nan 8.210 nan 0.000 0.485 177 T N 1.968 116.608 114.554 0.143 0.000 2.849 177 T HA 0.179 4.528 4.350 -0.002 0.000 0.276 177 T C 1.119 175.881 174.700 0.103 0.000 0.971 177 T CA -0.468 61.693 62.100 0.102 0.000 0.949 177 T CB 1.042 69.963 68.868 0.089 0.000 1.093 177 T HN 0.472 nan 8.240 nan 0.000 0.545 178 N N 0.400 119.144 118.700 0.072 0.000 2.272 178 N HA -0.151 4.587 4.740 -0.002 0.000 0.185 178 N C 1.851 177.409 175.510 0.080 0.000 1.014 178 N CA 1.777 54.861 53.050 0.057 0.000 0.870 178 N CB -0.487 38.010 38.487 0.016 0.000 0.975 178 N HN 0.718 nan 8.380 nan 0.000 0.433 179 S N -1.454 114.316 115.700 0.118 0.000 2.603 179 S HA 0.161 4.629 4.470 -0.002 0.000 0.220 179 S C 0.558 175.318 174.600 0.268 0.000 0.967 179 S CA -0.173 58.143 58.200 0.194 0.000 0.920 179 S CB -0.153 63.202 63.200 0.259 0.000 0.773 179 S HN 0.166 nan 8.310 nan 0.000 0.529 180 M N 2.019 121.762 119.600 0.238 0.000 2.364 180 M HA 0.618 5.096 4.480 -0.002 0.000 0.334 180 M C -1.042 175.453 176.300 0.324 0.000 1.107 180 M CA -0.948 54.504 55.300 0.254 0.000 0.988 180 M CB 1.801 34.506 32.600 0.175 0.000 1.673 180 M HN 0.341 nan 8.290 nan 0.000 0.441 181 F N 0.155 120.148 119.950 0.070 0.000 2.613 181 F HA 0.802 5.327 4.527 -0.003 0.000 0.314 181 F C -1.384 174.466 175.800 0.083 0.000 1.075 181 F CA -1.762 56.273 58.000 0.059 0.000 0.945 181 F CB 0.639 39.670 39.000 0.052 0.000 1.310 181 F HN 0.463 nan 8.300 nan 0.000 0.467 182 c N 1.911 120.504 118.600 -0.011 0.000 2.365 182 c HA 0.814 5.383 4.570 -0.002 0.000 0.351 182 c C -0.237 173.797 174.090 -0.093 0.000 1.240 182 c CA -0.701 55.586 56.329 -0.069 0.000 2.062 182 c CB 0.832 43.355 42.510 0.021 0.000 2.387 182 c HN 0.660 nan 8.230 nan 0.000 0.537 183 V N 3.761 123.607 119.914 -0.113 0.000 2.445 183 V HA 0.350 4.468 4.120 -0.002 0.000 0.283 183 V C -0.891 175.126 176.094 -0.129 0.000 1.014 183 V CA -0.212 61.954 62.300 -0.224 0.000 0.852 183 V CB 0.415 31.885 31.823 -0.589 0.000 1.021 183 V HN 0.708 nan 8.190 nan 0.000 0.435 184 F N 4.054 124.030 119.950 0.044 0.000 2.415 184 F HA 0.469 4.994 4.527 -0.003 0.000 0.348 184 F C 1.230 177.056 175.800 0.043 0.000 1.119 184 F CA -0.654 57.369 58.000 0.039 0.000 1.069 184 F CB 1.554 40.576 39.000 0.037 0.000 1.124 184 F HN 0.298 nan 8.300 nan 0.000 0.472 185 L N 2.487 123.807 121.223 0.161 0.000 2.362 185 L HA -0.113 4.226 4.340 -0.002 0.000 0.219 185 L C 2.224 179.161 176.870 0.113 0.000 1.134 185 L CA 0.825 55.730 54.840 0.108 0.000 0.807 185 L CB -0.327 41.772 42.059 0.066 0.000 0.927 185 L HN 0.686 nan 8.230 nan 0.000 0.447 186 E N 0.913 121.200 120.200 0.144 0.000 2.478 186 E HA 0.072 4.420 4.350 -0.002 0.000 0.194 186 E C 0.781 177.436 176.600 0.091 0.000 1.045 186 E CA 0.632 57.089 56.400 0.096 0.000 0.868 186 E CB 0.140 29.889 29.700 0.081 0.000 0.885 186 E HN 0.238 nan 8.360 nan 0.000 0.505 187 G N 2.219 111.105 108.800 0.144 0.000 3.129 187 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.686 187 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.686 187 G C -0.739 174.209 174.900 0.080 0.000 0.989 187 G CA 0.013 45.199 45.100 0.142 0.000 0.810 187 G HN 0.272 nan 8.290 nan 0.000 0.539 188 K N 0.625 121.044 120.400 0.033 0.000 7.188 188 K HA -0.016 4.303 4.320 -0.002 0.000 0.734 188 K C -0.495 176.231 176.600 0.210 0.000 2.514 188 K CA 1.332 57.655 56.287 0.060 0.000 1.818 188 K CB -0.245 32.179 32.500 -0.127 0.000 2.025 188 K HN 1.134 nan 8.250 nan 0.000 0.292 189 D N -0.084 120.408 120.400 0.153 0.000 2.755 189 D HA 0.246 4.885 4.640 -0.002 0.000 0.277 189 D C -1.023 175.340 176.300 0.105 0.000 1.261 189 D CA 0.165 54.257 54.000 0.152 0.000 0.759 189 D CB 1.338 42.211 40.800 0.123 0.000 1.279 189 D HN 0.363 nan 8.370 nan 0.000 0.420 190 S N -0.426 115.341 115.700 0.113 0.000 2.669 190 S HA 0.786 5.254 4.470 -0.002 0.000 0.270 190 S C 0.095 174.719 174.600 0.041 0.000 1.225 190 S CA -0.421 57.828 58.200 0.082 0.000 0.991 190 S CB 1.541 64.819 63.200 0.130 0.000 0.987 190 S HN 0.688 nan 8.310 nan 0.000 0.552 191 c N -0.302 118.326 118.600 0.048 0.000 3.292 191 c HA 0.543 5.112 4.570 -0.002 0.000 0.369 191 c C -1.270 172.886 174.090 0.110 0.000 1.664 191 c CA -0.485 55.874 56.329 0.051 0.000 1.204 191 c CB 0.906 43.431 42.510 0.024 0.000 1.978 191 c HN 1.008 nan 8.230 nan 0.000 0.435 192 Q N 0.861 120.753 119.800 0.152 0.000 2.286 192 Q HA 0.368 4.706 4.340 -0.002 0.000 0.290 192 Q C 0.688 176.896 176.000 0.347 0.000 1.049 192 Q CA 1.267 57.220 55.803 0.249 0.000 0.923 192 Q CB 0.083 28.997 28.738 0.294 0.000 1.183 192 Q HN 0.625 nan 8.270 nan 0.000 0.383 193 R N 1.436 122.101 120.500 0.274 0.000 3.489 193 R HA -0.198 4.141 4.340 -0.002 0.000 0.489 193 R C -0.245 176.180 176.300 0.209 0.000 0.770 193 R CA 1.160 57.410 56.100 0.250 0.000 1.404 193 R CB -0.852 29.642 30.300 0.323 0.000 2.091 193 R HN 0.749 nan 8.270 nan 0.000 0.456 194 D N 0.225 120.730 120.400 0.175 0.000 2.346 194 D HA 0.156 4.795 4.640 -0.002 0.000 0.206 194 D C 0.695 177.062 176.300 0.111 0.000 1.001 194 D CA 0.925 55.003 54.000 0.130 0.000 0.871 194 D CB 0.067 40.926 40.800 0.098 0.000 0.943 194 D HN 0.465 nan 8.370 nan 0.000 0.518 195 A N 0.194 123.088 122.820 0.124 0.000 2.587 195 A HA 0.311 4.630 4.320 -0.002 0.000 0.235 195 A C 1.611 179.202 177.584 0.012 0.000 1.044 195 A CA 1.175 53.273 52.037 0.100 0.000 0.754 195 A CB -0.128 18.977 19.000 0.175 0.000 0.968 195 A HN 0.400 nan 8.150 nan 0.000 0.509 196 G N 1.393 110.196 108.800 0.006 0.000 2.225 196 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.254 196 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.254 196 G C 1.088 176.020 174.900 0.053 0.000 0.988 196 G CA 0.622 45.718 45.100 -0.008 0.000 0.625 196 G HN 2.087 nan 8.290 nan 0.000 0.527 197 G N 0.805 109.653 108.800 0.079 0.000 2.651 197 G HA2 0.554 4.513 3.960 -0.002 0.000 0.260 197 G HA3 0.554 4.513 3.960 -0.002 0.000 0.260 197 G C -1.813 173.163 174.900 0.127 0.000 1.216 197 G CA -0.190 44.969 45.100 0.099 0.000 0.913 197 G HN 0.340 nan 8.290 nan 0.000 0.535 198 P HA 0.256 nan 4.420 nan 0.000 0.279 198 P C -0.711 176.644 177.300 0.092 0.000 1.239 198 P CA -0.282 62.900 63.100 0.137 0.000 0.789 198 P CB 1.686 33.524 31.700 0.231 0.000 0.933 199 V N 3.995 123.947 119.914 0.062 0.000 2.350 199 V HA 0.247 4.366 4.120 -0.002 0.000 0.285 199 V C 0.287 176.387 176.094 0.010 0.000 1.014 199 V CA -0.608 61.683 62.300 -0.015 0.000 0.831 199 V CB 1.765 33.514 31.823 -0.124 0.000 1.000 199 V HN 0.274 nan 8.190 nan 0.000 0.433 200 V N 4.101 124.014 119.914 -0.001 0.000 2.495 200 V HA 0.530 4.649 4.120 -0.002 0.000 0.298 200 V C -0.392 175.696 176.094 -0.011 0.000 1.031 200 V CA -0.338 61.947 62.300 -0.025 0.000 0.871 200 V CB 1.883 33.667 31.823 -0.064 0.000 0.988 200 V HN 0.984 nan 8.190 nan 0.000 0.432 201 c N 4.251 122.836 118.600 -0.024 0.000 2.432 201 c HA 0.496 5.065 4.570 -0.002 0.000 0.334 201 c C 0.392 174.464 174.090 -0.030 0.000 1.155 201 c CA -1.166 55.150 56.329 -0.022 0.000 1.335 201 c CB 0.522 43.014 42.510 -0.030 0.000 1.964 201 c HN 0.964 nan 8.230 nan 0.000 0.444 202 N N 1.760 120.448 118.700 -0.019 0.000 2.738 202 N HA -0.172 4.566 4.740 -0.002 0.000 0.249 202 N C 1.041 176.535 175.510 -0.025 0.000 1.047 202 N CA 1.932 54.969 53.050 -0.021 0.000 0.707 202 N CB -1.115 37.353 38.487 -0.031 0.000 0.937 202 N HN 1.716 nan 8.380 nan 0.000 0.545 203 G N -1.381 107.404 108.800 -0.025 0.000 2.166 203 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.260 203 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.260 203 G C 0.071 174.930 174.900 -0.068 0.000 0.986 203 G CA 1.178 46.256 45.100 -0.037 0.000 0.683 203 G HN 0.626 nan 8.290 nan 0.000 0.527 210 Q N 2.112 121.937 119.800 0.043 0.000 2.259 210 Q HA 0.475 4.814 4.340 -0.002 0.000 0.201 210 Q C 0.682 176.803 176.000 0.202 0.000 0.938 210 Q CA 1.123 56.959 55.803 0.055 0.000 0.872 210 Q CB 0.936 29.669 28.738 -0.007 0.000 0.971 210 Q HN 0.771 nan 8.270 nan 0.000 0.494 211 G N -0.586 108.384 108.800 0.282 0.000 2.605 211 G HA2 0.554 4.513 3.960 -0.002 0.000 0.296 211 G HA3 0.554 4.513 3.960 -0.002 0.000 0.296 211 G C -1.474 173.588 174.900 0.269 0.000 1.304 211 G CA -0.356 44.993 45.100 0.415 0.000 0.941 211 G HN -0.064 nan 8.290 nan 0.000 0.475 212 V N 0.707 120.803 119.914 0.303 0.000 2.487 212 V HA 0.334 4.453 4.120 -0.002 0.000 0.298 212 V C 0.228 176.488 176.094 0.277 0.000 1.028 212 V CA -0.740 61.699 62.300 0.231 0.000 0.860 212 V CB 1.713 33.625 31.823 0.149 0.000 0.991 212 V HN 0.628 nan 8.190 nan 0.000 0.427 213 V N 3.973 124.039 119.914 0.254 0.000 2.540 213 V HA 0.135 4.253 4.120 -0.002 0.000 0.297 213 V C 0.975 177.078 176.094 0.016 0.000 1.024 213 V CA 1.127 63.505 62.300 0.129 0.000 1.105 213 V CB 0.745 32.657 31.823 0.148 0.000 0.938 213 V HN 1.067 nan 8.190 nan 0.000 0.482 214 S N 4.542 120.132 115.700 -0.183 0.000 3.414 214 S HA 0.419 4.888 4.470 -0.002 0.000 0.193 214 S C -0.166 174.493 174.600 0.098 0.000 0.825 214 S CA -0.006 58.240 58.200 0.077 0.000 0.837 214 S CB 0.585 63.840 63.200 0.091 0.000 0.940 214 S HN 0.888 nan 8.310 nan 0.000 0.639 215 W N 0.146 121.266 121.300 -0.300 0.000 2.961 215 W HA 0.653 5.312 4.660 -0.001 0.000 0.368 215 W C -0.474 175.859 176.519 -0.311 0.000 1.213 215 W CA -0.452 56.726 57.345 -0.277 0.000 1.173 215 W CB 0.377 29.676 29.460 -0.269 0.000 1.487 215 W HN 0.688 nan 8.180 nan 0.000 0.585 216 G N -0.040 108.827 108.800 0.111 0.000 2.349 216 G HA2 0.356 4.314 3.960 -0.002 0.000 0.294 216 G HA3 0.356 4.314 3.960 -0.002 0.000 0.294 216 G C -2.233 172.827 174.900 0.267 0.000 1.380 216 G CA -0.879 44.209 45.100 -0.019 0.000 0.811 216 G HN 0.915 nan 8.290 nan 0.000 0.519 220 c N -0.280 118.090 118.600 -0.382 0.000 3.290 220 c HA 0.719 5.288 4.570 -0.002 0.000 0.206 220 c C -1.395 172.747 174.090 0.087 0.000 1.639 220 c CA -0.693 55.583 56.329 -0.088 0.000 1.408 220 c CB -1.854 40.645 42.510 -0.018 0.000 2.197 220 c HN 0.517 nan 8.230 nan 0.000 0.508 221 W N 0.432 121.739 121.300 0.011 0.000 3.710 221 W HA 0.203 4.862 4.660 -0.002 0.000 0.288 221 W C -0.724 175.799 176.519 0.006 0.000 1.151 221 W CA -1.389 55.950 57.345 -0.009 0.000 1.121 221 W CB 0.114 29.548 29.460 -0.043 0.000 1.288 221 W HN 0.195 nan 8.180 nan 0.000 0.569 222 K N 3.499 123.992 120.400 0.155 0.000 2.484 222 K HA 0.007 4.326 4.320 -0.002 0.000 0.280 222 K C 0.822 177.487 176.600 0.108 0.000 1.013 222 K CA 0.918 57.264 56.287 0.098 0.000 1.029 222 K CB 0.194 32.710 32.500 0.027 0.000 0.902 222 K HN 0.574 nan 8.250 nan 0.000 0.481 223 N N 2.239 120.985 118.700 0.076 0.000 2.800 223 N HA -0.165 4.574 4.740 -0.002 0.000 0.250 223 N C -1.030 174.450 175.510 -0.050 0.000 1.078 223 N CA 0.833 53.895 53.050 0.020 0.000 0.804 223 N CB -0.430 38.058 38.487 0.001 0.000 1.135 223 N HN 0.638 nan 8.380 nan 0.000 0.565 224 R N -0.231 120.286 120.500 0.029 0.000 2.738 224 R HA 0.273 4.612 4.340 -0.002 0.000 0.280 224 R C -2.377 174.010 176.300 0.144 0.000 1.456 224 R CA -1.113 54.987 56.100 0.000 0.000 1.612 224 R CB 1.081 31.458 30.300 0.128 0.000 1.286 224 R HN 0.178 nan 8.270 nan 0.000 0.660 225 P HA 0.001 nan 4.420 nan 0.000 0.271 225 P C 0.531 177.878 177.300 0.078 0.000 1.233 225 P CA 0.017 63.192 63.100 0.125 0.000 0.789 225 P CB 0.785 32.538 31.700 0.088 0.000 0.951 226 G N 0.063 108.874 108.800 0.018 0.000 2.491 226 G HA2 0.337 4.296 3.960 -0.002 0.000 0.238 226 G HA3 0.337 4.296 3.960 -0.002 0.000 0.238 226 G C -0.360 174.251 174.900 -0.483 0.000 1.277 226 G CA -0.367 44.584 45.100 -0.248 0.000 0.851 226 G HN 0.349 nan 8.290 nan 0.000 0.573 227 V N 2.074 121.365 119.914 -1.038 0.000 2.483 227 V HA 0.492 4.611 4.120 -0.002 0.000 0.295 227 V C -0.788 174.596 176.094 -1.183 0.000 1.035 227 V CA -0.597 61.041 62.300 -1.104 0.000 0.896 227 V CB 0.926 31.678 31.823 -1.785 0.000 0.986 227 V HN 0.630 nan 8.190 nan 0.000 0.447 228 Y N 0.624 120.595 120.300 -0.548 0.000 2.536 228 Y HA 0.536 5.084 4.550 -0.003 0.000 0.347 228 Y C 0.653 176.512 175.900 -0.069 0.000 1.000 228 Y CA -0.853 57.014 58.100 -0.387 0.000 1.051 228 Y CB 2.034 40.050 38.460 -0.740 0.000 1.259 228 Y HN 0.539 nan 8.280 nan 0.000 0.468 229 T N 2.447 117.158 114.554 0.262 0.000 2.869 229 T HA 0.231 4.579 4.350 -0.002 0.000 0.295 229 T C -0.414 174.615 174.700 0.550 0.000 0.987 229 T CA -0.904 61.406 62.100 0.350 0.000 1.109 229 T CB 0.198 69.192 68.868 0.210 0.000 0.932 229 T HN 0.333 nan 8.240 nan 0.000 0.518 230 K N 2.813 123.535 120.400 0.536 0.000 2.315 230 K HA 0.191 4.510 4.320 -0.002 0.000 0.291 230 K C 0.992 177.821 176.600 0.383 0.000 1.074 230 K CA -0.365 56.132 56.287 0.350 0.000 0.936 230 K CB 0.528 33.113 32.500 0.142 0.000 1.049 230 K HN 0.300 nan 8.250 nan 0.000 0.471 231 V N 2.601 122.715 119.914 0.334 0.000 2.490 231 V HA -0.289 3.830 4.120 -0.002 0.000 0.250 231 V C 1.816 178.089 176.094 0.298 0.000 1.061 231 V CA 1.525 64.035 62.300 0.350 0.000 1.064 231 V CB -0.810 31.153 31.823 0.234 0.000 0.670 231 V HN 0.746 nan 8.190 nan 0.000 0.461 232 Y N 2.507 122.849 120.300 0.071 0.000 2.139 232 Y HA -0.303 4.246 4.550 -0.002 0.000 0.282 232 Y C 2.320 178.192 175.900 -0.048 0.000 1.179 232 Y CA 2.067 60.165 58.100 -0.003 0.000 1.161 232 Y CB -0.511 37.907 38.460 -0.070 0.000 0.970 232 Y HN 0.348 nan 8.280 nan 0.000 0.511 233 N N -1.007 117.562 118.700 -0.219 0.000 2.430 233 N HA -0.193 4.546 4.740 -0.002 0.000 0.186 233 N C 0.527 175.610 175.510 -0.712 0.000 1.032 233 N CA 1.536 54.250 53.050 -0.561 0.000 0.893 233 N CB -0.472 37.564 38.487 -0.751 0.000 0.957 233 N HN 0.519 nan 8.380 nan 0.000 0.442 234 Y N -1.301 118.978 120.300 -0.035 0.000 2.531 234 Y HA 0.279 4.827 4.550 -0.003 0.000 0.249 234 Y C 1.715 177.681 175.900 0.110 0.000 1.168 234 Y CA -0.351 57.822 58.100 0.122 0.000 1.226 234 Y CB 0.149 38.756 38.460 0.246 0.000 1.177 234 Y HN -0.198 nan 8.280 nan 0.000 0.527 235 V N 0.055 119.974 119.914 0.008 0.000 2.380 235 V HA -0.303 3.816 4.120 -0.002 0.000 0.251 235 V C 1.554 177.639 176.094 -0.015 0.000 1.063 235 V CA 2.318 64.601 62.300 -0.029 0.000 1.055 235 V CB -0.215 31.513 31.823 -0.159 0.000 0.657 235 V HN 0.334 nan 8.190 nan 0.000 0.455 236 D N -1.732 118.660 120.400 -0.013 0.000 2.162 236 D HA -0.137 4.502 4.640 -0.002 0.000 0.203 236 D C 1.641 177.979 176.300 0.064 0.000 0.967 236 D CA 0.765 54.766 54.000 0.002 0.000 0.840 236 D CB -0.280 40.512 40.800 -0.014 0.000 0.972 236 D HN 0.612 nan 8.370 nan 0.000 0.482 237 W N 1.558 122.867 121.300 0.015 0.000 2.342 237 W HA -0.136 4.523 4.660 -0.002 0.000 0.297 237 W C 1.787 178.296 176.519 -0.017 0.000 1.213 237 W CA 1.283 58.659 57.345 0.051 0.000 1.251 237 W CB -0.379 29.221 29.460 0.234 0.000 1.136 237 W HN -0.083 nan 8.180 nan 0.000 0.526 238 I N 0.537 121.048 120.570 -0.099 0.000 2.202 238 I HA -0.304 3.865 4.170 -0.002 0.000 0.242 238 I C 2.374 178.235 176.117 -0.427 0.000 1.091 238 I CA 1.649 62.731 61.300 -0.364 0.000 1.368 238 I CB -0.597 37.334 38.000 -0.115 0.000 1.058 238 I HN -0.106 nan 8.210 nan 0.000 0.410 239 K N 0.782 121.030 120.400 -0.254 0.000 2.032 239 K HA -0.193 4.126 4.320 -0.002 0.000 0.209 239 K C 1.733 178.173 176.600 -0.266 0.000 1.048 239 K CA 1.831 57.974 56.287 -0.240 0.000 0.927 239 K CB -0.262 32.155 32.500 -0.137 0.000 0.712 239 K HN 0.275 nan 8.250 nan 0.000 0.441 240 D N 0.231 120.496 120.400 -0.225 0.000 2.092 240 D HA -0.139 4.500 4.640 -0.002 0.000 0.193 240 D C 1.957 178.085 176.300 -0.288 0.000 0.994 240 D CA 1.458 55.341 54.000 -0.195 0.000 0.828 240 D CB -0.810 39.924 40.800 -0.111 0.000 0.963 240 D HN 0.118 nan 8.370 nan 0.000 0.450 241 T N 1.357 115.621 114.554 -0.483 0.000 2.665 241 T HA -0.117 4.232 4.350 -0.002 0.000 0.268 241 T C 2.195 176.552 174.700 -0.572 0.000 1.035 241 T CA 0.797 62.555 62.100 -0.571 0.000 1.151 241 T CB -0.299 67.984 68.868 -0.974 0.000 0.862 241 T HN 0.175 nan 8.240 nan 0.000 0.438 242 I N 1.172 121.257 120.570 -0.810 0.000 2.226 242 I HA -0.163 4.005 4.170 -0.002 0.000 0.245 242 I C 2.973 178.928 176.117 -0.268 0.000 1.100 242 I CA 1.100 61.904 61.300 -0.826 0.000 1.374 242 I CB -0.620 36.779 38.000 -1.001 0.000 1.057 242 I HN 0.196 nan 8.210 nan 0.000 0.413 243 A N 1.019 123.703 122.820 -0.227 0.000 1.883 243 A HA -0.197 4.121 4.320 -0.002 0.000 0.217 243 A C 2.544 180.095 177.584 -0.054 0.000 1.186 243 A CA 2.125 54.097 52.037 -0.108 0.000 0.624 243 A CB -0.848 18.090 19.000 -0.103 0.000 0.822 243 A HN 0.447 nan 8.150 nan 0.000 0.444 244 A N -0.671 122.107 122.820 -0.070 0.000 1.930 244 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 244 A C 1.746 179.346 177.584 0.027 0.000 1.175 244 A CA 1.395 53.417 52.037 -0.025 0.000 0.627 244 A CB -0.359 18.617 19.000 -0.039 0.000 0.815 244 A HN 0.552 nan 8.150 nan 0.000 0.443 245 N N -0.095 118.646 118.700 0.068 0.000 2.235 245 N HA 0.139 4.877 4.740 -0.002 0.000 0.209 245 N C -0.211 175.452 175.510 0.255 0.000 1.122 245 N CA 0.107 53.272 53.050 0.192 0.000 0.845 245 N CB 0.449 39.129 38.487 0.322 0.000 1.004 245 N HN 0.279 nan 8.380 nan 0.000 0.499 246 S N 0.000 115.818 115.700 0.197 0.000 2.498 246 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 246 S CA 0.000 58.305 58.200 0.174 0.000 1.107 246 S CB 0.000 63.318 63.200 0.197 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517