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 1taw_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 KcLKAPILST 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 0.000 176.123 176.117 0.010 0.000 1.063 16 I CA 0.000 61.307 61.300 0.012 0.000 1.566 16 I CB 0.000 37.970 38.000 -0.051 0.000 1.214 17 V N 4.413 124.344 119.914 0.027 0.000 2.407 17 V HA 0.672 4.797 4.120 0.009 0.000 0.278 17 V C 1.165 177.276 176.094 0.028 0.000 1.037 17 V CA 0.614 62.926 62.300 0.021 0.000 0.900 17 V CB 1.174 33.013 31.823 0.028 0.000 0.983 17 V HN 1.144 nan 8.190 nan 0.000 0.459 18 G N 3.629 112.440 108.800 0.017 0.000 2.143 18 G HA2 -0.159 3.807 3.960 0.009 0.000 0.248 18 G HA3 -0.159 3.807 3.960 0.009 0.000 0.248 18 G C 0.511 175.438 174.900 0.046 0.000 0.991 18 G CA 0.210 45.322 45.100 0.020 0.000 0.689 18 G HN 1.263 nan 8.290 nan 0.000 0.522 19 G N -0.599 108.220 108.800 0.032 0.000 2.574 19 G HA2 0.838 4.803 3.960 0.009 0.000 0.248 19 G HA3 0.838 4.803 3.960 0.009 0.000 0.248 19 G C -0.273 174.686 174.900 0.099 0.000 1.422 19 G CA -0.274 44.840 45.100 0.022 0.000 1.051 19 G HN 1.430 nan 8.290 nan 0.000 0.560 20 Y N -3.581 116.708 120.300 -0.017 0.000 2.625 20 Y HA 0.628 5.183 4.550 0.009 0.000 0.338 20 Y C -0.250 175.631 175.900 -0.032 0.000 1.123 20 Y CA -1.376 56.712 58.100 -0.020 0.000 1.046 20 Y CB 0.486 38.937 38.460 -0.016 0.000 1.299 20 Y HN 0.430 nan 8.280 nan 0.000 0.464 21 T N 1.741 116.369 114.554 0.123 0.000 2.784 21 T HA 0.056 4.411 4.350 0.009 0.000 0.291 21 T C 0.883 175.631 174.700 0.081 0.000 0.942 21 T CA -0.111 62.008 62.100 0.031 0.000 1.161 21 T CB 0.191 69.096 68.868 0.061 0.000 0.885 21 T HN 0.909 nan 8.240 nan 0.000 0.534 22 c N 2.740 121.281 118.600 -0.099 0.000 2.413 22 c HA 0.324 4.899 4.570 0.009 0.000 0.276 22 c C 1.706 175.824 174.090 0.047 0.000 1.236 22 c CA 0.545 56.844 56.329 -0.049 0.000 1.735 22 c CB -1.613 40.794 42.510 -0.173 0.000 2.031 22 c HN 1.245 nan 8.230 nan 0.000 0.474 23 G N -0.900 107.906 108.800 0.010 0.000 2.841 23 G HA2 0.436 4.401 3.960 0.009 0.000 0.684 23 G HA3 0.436 4.401 3.960 0.009 0.000 0.684 23 G C -0.519 174.383 174.900 0.004 0.000 1.273 23 G CA -0.471 44.643 45.100 0.024 0.000 0.811 23 G HN 1.032 nan 8.290 nan 0.000 0.631 24 A N 2.390 125.221 122.820 0.018 0.000 2.553 24 A HA 0.456 4.782 4.320 0.009 0.000 0.258 24 A C 1.506 179.096 177.584 0.011 0.000 1.069 24 A CA 1.177 53.227 52.037 0.022 0.000 0.767 24 A CB -0.291 18.729 19.000 0.032 0.000 0.997 24 A HN 1.991 nan 8.150 nan 0.000 0.512 25 N N 1.048 119.749 118.700 0.002 0.000 2.741 25 N HA -0.198 4.548 4.740 0.009 0.000 0.251 25 N C 0.852 176.345 175.510 -0.028 0.000 1.112 25 N CA 1.578 54.621 53.050 -0.011 0.000 0.750 25 N CB -1.849 36.644 38.487 0.009 0.000 1.119 25 N HN 1.075 nan 8.380 nan 0.000 0.561 26 T N -3.848 110.680 114.554 -0.042 0.000 3.081 26 T HA 0.227 4.582 4.350 0.009 0.000 0.255 26 T C 0.846 175.501 174.700 -0.076 0.000 1.113 26 T CA 0.453 62.534 62.100 -0.031 0.000 1.082 26 T CB 0.419 69.286 68.868 -0.003 0.000 0.939 26 T HN 0.039 nan 8.240 nan 0.000 0.506 27 V N 3.596 123.396 119.914 -0.190 0.000 2.361 27 V HA 0.294 4.420 4.120 0.009 0.000 0.252 27 V C -1.587 174.192 176.094 -0.525 0.000 0.986 27 V CA -1.641 60.390 62.300 -0.449 0.000 1.033 27 V CB 1.061 32.589 31.823 -0.492 0.000 1.282 27 V HN 0.190 nan 8.190 nan 0.000 0.514 28 P HA -0.166 nan 4.420 nan 0.000 0.226 28 P C 0.986 178.243 177.300 -0.072 0.000 1.146 28 P CA 1.342 64.375 63.100 -0.112 0.000 0.773 28 P CB 0.054 31.764 31.700 0.017 0.000 0.772 29 Y N -1.411 118.909 120.300 0.034 0.000 2.482 29 Y HA 0.378 4.934 4.550 0.009 0.000 0.270 29 Y C 1.229 177.159 175.900 0.050 0.000 1.152 29 Y CA -1.041 57.084 58.100 0.042 0.000 1.292 29 Y CB -1.254 37.227 38.460 0.035 0.000 1.070 29 Y HN -0.138 nan 8.280 nan 0.000 0.528 30 Q N 2.844 122.464 119.800 -0.300 0.000 2.297 30 Q HA 0.409 4.754 4.340 0.009 0.000 0.267 30 Q C -0.463 175.585 176.000 0.080 0.000 1.006 30 Q CA -0.424 55.312 55.803 -0.113 0.000 0.896 30 Q CB 1.211 29.773 28.738 -0.293 0.000 1.186 30 Q HN 0.353 nan 8.270 nan 0.000 0.392 31 V N 0.961 120.971 119.914 0.159 0.000 2.960 31 V HA 0.829 4.954 4.120 0.009 0.000 0.315 31 V C -0.713 175.532 176.094 0.252 0.000 1.087 31 V CA -0.757 61.651 62.300 0.180 0.000 0.982 31 V CB 2.087 33.967 31.823 0.096 0.000 1.039 31 V HN 0.721 nan 8.190 nan 0.000 0.437 32 S N 2.904 118.678 115.700 0.122 0.000 2.454 32 S HA 0.702 5.177 4.470 0.009 0.000 0.306 32 S C -0.675 173.837 174.600 -0.147 0.000 1.100 32 S CA -0.742 57.477 58.200 0.032 0.000 1.087 32 S CB 0.597 63.613 63.200 -0.307 0.000 1.019 32 S HN 0.781 nan 8.310 nan 0.000 0.480 33 L N 5.329 126.354 121.223 -0.329 0.000 2.276 33 L HA 0.520 4.865 4.340 0.009 0.000 0.286 33 L C 0.614 177.110 176.870 -0.623 0.000 1.061 33 L CA -0.603 53.906 54.840 -0.551 0.000 0.807 33 L CB 0.901 42.421 42.059 -0.897 0.000 1.177 33 L HN 0.663 nan 8.230 nan 0.000 0.429 38 G N 0.654 109.392 108.800 -0.103 0.000 2.254 38 G HA2 -0.116 3.849 3.960 0.009 0.000 0.225 38 G HA3 -0.116 3.849 3.960 0.009 0.000 0.225 38 G C -0.217 174.763 174.900 0.134 0.000 1.003 38 G CA 0.695 45.820 45.100 0.042 0.000 0.622 38 G HN 1.991 nan 8.290 nan 0.000 0.507 39 Y N -1.633 118.646 120.300 -0.035 0.000 2.624 39 Y HA 0.730 5.288 4.550 0.013 0.000 0.334 39 Y C -0.485 175.426 175.900 0.018 0.000 1.155 39 Y CA -1.652 56.430 58.100 -0.030 0.000 1.046 39 Y CB 0.159 38.599 38.460 -0.034 0.000 1.316 39 Y HN 0.490 nan 8.280 nan 0.000 0.457 40 H N 2.620 121.595 119.070 -0.159 0.000 2.848 40 H HA 0.306 4.867 4.556 0.008 0.000 0.317 40 H C -0.085 175.162 175.328 -0.136 0.000 1.046 40 H CA 0.216 56.111 56.048 -0.255 0.000 1.470 40 H CB 0.523 30.113 29.762 -0.286 0.000 1.483 40 H HN 0.673 nan 8.280 nan 0.000 0.548 41 F N 1.278 120.725 119.950 -0.837 0.000 2.740 41 F HA 0.435 4.967 4.527 0.007 0.000 0.304 41 F C -0.346 175.158 175.800 -0.494 0.000 1.098 41 F CA -0.754 56.923 58.000 -0.538 0.000 1.258 41 F CB 0.017 38.763 39.000 -0.423 0.000 1.061 41 F HN 0.453 nan 8.300 nan 0.000 0.598 42 c N 0.466 118.306 118.600 -1.266 0.000 3.311 42 c HA 0.773 5.349 4.570 0.009 0.000 0.325 42 c C 0.630 174.445 174.090 -0.458 0.000 1.352 42 c CA -0.531 55.391 56.329 -0.678 0.000 1.308 42 c CB 1.182 43.334 42.510 -0.597 0.000 1.619 42 c HN 0.701 nan 8.230 nan 0.000 0.469 43 G N -0.185 108.573 108.800 -0.070 0.000 2.642 43 G HA2 0.858 4.823 3.960 0.009 0.000 0.291 43 G HA3 0.858 4.823 3.960 0.009 0.000 0.291 43 G C -0.300 174.607 174.900 0.012 0.000 1.345 43 G CA 0.118 45.286 45.100 0.114 0.000 1.043 43 G HN 1.487 nan 8.290 nan 0.000 0.528 44 G N -1.992 106.853 108.800 0.075 0.000 2.441 44 G HA2 0.523 4.488 3.960 0.009 0.000 0.294 44 G HA3 0.523 4.488 3.960 0.009 0.000 0.294 44 G C -1.397 173.575 174.900 0.119 0.000 1.393 44 G CA -0.259 44.879 45.100 0.065 0.000 0.796 44 G HN 0.952 nan 8.290 nan 0.000 0.494 45 S N -0.713 115.067 115.700 0.134 0.000 2.521 45 S HA 0.558 5.034 4.470 0.009 0.000 0.295 45 S C -0.905 173.796 174.600 0.168 0.000 1.098 45 S CA -0.532 57.785 58.200 0.194 0.000 0.999 45 S CB 1.818 65.135 63.200 0.195 0.000 1.034 45 S HN 0.779 nan 8.310 nan 0.000 0.483 46 L N 4.655 125.993 121.223 0.191 0.000 2.315 46 L HA 0.431 4.777 4.340 0.009 0.000 0.283 46 L C 0.718 177.675 176.870 0.146 0.000 1.089 46 L CA 0.077 55.012 54.840 0.160 0.000 0.833 46 L CB 0.036 42.187 42.059 0.153 0.000 1.170 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 I N 1.202 121.855 120.570 0.139 0.000 3.645 47 I HA 0.353 4.529 4.170 0.009 0.000 0.300 47 I C -0.079 176.098 176.117 0.099 0.000 1.260 47 I CA -0.056 61.304 61.300 0.101 0.000 1.365 47 I CB -0.215 37.834 38.000 0.081 0.000 1.077 47 I HN 0.713 nan 8.210 nan 0.000 0.439 48 N N -0.561 118.222 118.700 0.138 0.000 3.227 48 N HA 0.053 4.798 4.740 0.009 0.000 0.241 48 N C 0.337 175.928 175.510 0.134 0.000 1.480 48 N CA -0.098 53.029 53.050 0.127 0.000 0.886 48 N CB 0.611 39.177 38.487 0.132 0.000 1.406 48 N HN -0.083 nan 8.380 nan 0.000 0.514 49 S N -1.575 114.189 115.700 0.106 0.000 2.528 49 S HA -0.193 4.282 4.470 0.009 0.000 0.244 49 S C 0.844 175.479 174.600 0.058 0.000 0.982 49 S CA 1.491 59.737 58.200 0.077 0.000 0.953 49 S CB -0.412 62.823 63.200 0.058 0.000 0.754 49 S HN 0.680 nan 8.310 nan 0.000 0.529 50 Q N -1.456 118.397 119.800 0.089 0.000 2.081 50 Q HA 0.298 4.643 4.340 0.009 0.000 0.220 50 Q C -1.429 174.434 176.000 -0.228 0.000 0.775 50 Q CA -0.376 55.392 55.803 -0.059 0.000 0.983 50 Q CB 0.819 29.509 28.738 -0.080 0.000 1.188 50 Q HN 0.648 nan 8.270 nan 0.000 0.458 51 W N 0.040 121.344 121.300 0.008 0.000 2.883 51 W HA 0.601 5.266 4.660 0.008 0.000 0.335 51 W C -0.879 175.650 176.519 0.017 0.000 1.083 51 W CA -0.620 56.726 57.345 0.003 0.000 1.233 51 W CB 1.635 31.086 29.460 -0.015 0.000 1.412 51 W HN -0.309 nan 8.180 nan 0.000 0.490 52 V N 3.536 123.598 119.914 0.246 0.000 2.604 52 V HA 0.545 4.670 4.120 0.009 0.000 0.305 52 V C -0.596 175.609 176.094 0.185 0.000 1.043 52 V CA -1.113 61.287 62.300 0.166 0.000 0.888 52 V CB 1.839 33.712 31.823 0.083 0.000 0.995 52 V HN 0.280 nan 8.190 nan 0.000 0.429 53 V N 3.458 123.461 119.914 0.149 0.000 2.472 53 V HA 0.773 4.899 4.120 0.009 0.000 0.290 53 V C 0.167 176.315 176.094 0.090 0.000 1.037 53 V CA 0.156 62.535 62.300 0.132 0.000 0.908 53 V CB 1.718 33.612 31.823 0.119 0.000 0.985 53 V HN 0.975 nan 8.190 nan 0.000 0.454 54 S N 2.588 118.327 115.700 0.064 0.000 2.819 54 S HA 0.867 5.342 4.470 0.009 0.000 0.299 54 S C -0.681 173.891 174.600 -0.047 0.000 1.192 54 S CA 0.099 58.301 58.200 0.003 0.000 0.847 54 S CB 1.682 64.868 63.200 -0.023 0.000 1.224 54 S HN 1.133 nan 8.310 nan 0.000 0.537 55 A N 0.589 123.324 122.820 -0.143 0.000 2.304 55 A HA 0.761 5.087 4.320 0.009 0.000 0.301 55 A C 1.204 178.598 177.584 -0.316 0.000 1.132 55 A CA 0.171 52.051 52.037 -0.261 0.000 0.819 55 A CB 0.387 19.116 19.000 -0.452 0.000 1.094 55 A HN 1.363 nan 8.150 nan 0.000 0.492 56 A N 0.959 123.537 122.820 -0.403 0.000 1.933 56 A HA -0.155 4.170 4.320 0.009 0.000 0.218 56 A C 1.721 179.048 177.584 -0.428 0.000 1.175 56 A CA 1.761 53.469 52.037 -0.549 0.000 0.628 56 A CB -1.046 17.227 19.000 -1.211 0.000 0.814 56 A HN 1.074 nan 8.150 nan 0.000 0.444 57 H N -2.246 116.635 119.070 -0.315 0.000 2.567 57 H HA 0.005 4.567 4.556 0.009 0.000 0.276 57 H C 1.245 176.623 175.328 0.083 0.000 1.016 57 H CA 1.119 57.159 56.048 -0.014 0.000 1.186 57 H CB -0.629 29.194 29.762 0.101 0.000 1.351 57 H HN 0.403 nan 8.280 nan 0.000 0.605 58 c N 0.922 119.441 118.600 -0.135 0.000 2.697 58 c HA 0.074 4.650 4.570 0.009 0.000 0.267 58 c C 0.768 174.973 174.090 0.193 0.000 1.278 58 c CA -0.731 55.644 56.329 0.076 0.000 1.708 58 c CB -2.084 40.395 42.510 -0.051 0.000 1.860 58 c HN 0.550 nan 8.230 nan 0.000 0.589 59 Y N 3.132 123.449 120.300 0.029 0.000 2.810 59 Y HA 0.229 4.784 4.550 0.008 0.000 0.332 59 Y C 0.406 176.310 175.900 0.006 0.000 1.243 59 Y CA 1.025 59.143 58.100 0.031 0.000 1.537 59 Y CB 0.035 38.501 38.460 0.011 0.000 1.265 59 Y HN 0.256 nan 8.280 nan 0.000 0.572 60 K N 2.689 122.484 120.400 -1.009 0.000 2.579 60 K HA 0.388 4.713 4.320 0.009 0.000 0.284 60 K C -1.313 174.824 176.600 -0.771 0.000 0.990 60 K CA -0.842 54.961 56.287 -0.806 0.000 0.880 60 K CB 1.821 33.955 32.500 -0.609 0.000 1.488 60 K HN 0.637 nan 8.250 nan 0.000 0.425 61 S N -0.296 115.121 115.700 -0.472 0.000 2.554 61 S HA 0.565 5.040 4.470 0.009 0.000 0.278 61 S C 0.499 174.981 174.600 -0.196 0.000 1.242 61 S CA -0.055 57.987 58.200 -0.262 0.000 1.051 61 S CB 1.304 64.419 63.200 -0.141 0.000 0.986 61 S HN 0.939 nan 8.310 nan 0.000 0.502 62 G N 1.951 110.673 108.800 -0.130 0.000 2.392 62 G HA2 -0.203 3.762 3.960 0.009 0.000 0.290 62 G HA3 -0.203 3.762 3.960 0.009 0.000 0.290 62 G C -0.336 174.501 174.900 -0.105 0.000 1.032 62 G CA -0.270 44.769 45.100 -0.101 0.000 1.269 62 G HN 0.789 nan 8.290 nan 0.000 0.511 63 I N 0.183 120.703 120.570 -0.084 0.000 2.385 63 I HA 0.340 4.515 4.170 0.009 0.000 0.294 63 I C 0.595 176.677 176.117 -0.059 0.000 0.988 63 I CA -0.516 60.761 61.300 -0.039 0.000 1.265 63 I CB 1.782 39.786 38.000 0.008 0.000 1.388 63 I HN 0.397 nan 8.210 nan 0.000 0.480 64 Q N 5.652 125.404 119.800 -0.079 0.000 2.325 64 Q HA 0.448 4.793 4.340 0.009 0.000 0.262 64 Q C -1.515 174.398 176.000 -0.145 0.000 0.968 64 Q CA -0.670 55.064 55.803 -0.115 0.000 0.877 64 Q CB 1.895 30.534 28.738 -0.165 0.000 1.253 64 Q HN 0.479 nan 8.270 nan 0.000 0.448 65 V N 5.053 124.903 119.914 -0.105 0.000 2.465 65 V HA 0.415 4.540 4.120 0.009 0.000 0.279 65 V C -0.081 175.966 176.094 -0.078 0.000 1.045 65 V CA -0.397 61.847 62.300 -0.093 0.000 0.938 65 V CB 1.272 33.066 31.823 -0.049 0.000 0.986 65 V HN 0.738 nan 8.190 nan 0.000 0.467 66 R N 5.036 125.475 120.500 -0.102 0.000 2.310 66 R HA 0.677 5.023 4.340 0.009 0.000 0.324 66 R C -1.269 175.077 176.300 0.077 0.000 0.955 66 R CA -0.581 55.501 56.100 -0.029 0.000 0.830 66 R CB 1.385 31.526 30.300 -0.265 0.000 1.154 66 R HN 0.507 nan 8.270 nan 0.000 0.458 70 E N 0.495 120.791 120.200 0.161 0.000 2.301 70 E HA 0.565 4.920 4.350 0.009 0.000 0.275 70 E C 0.474 177.259 176.600 0.309 0.000 1.030 70 E CA -0.182 56.332 56.400 0.190 0.000 0.852 70 E CB 1.697 31.465 29.700 0.112 0.000 1.060 70 E HN 0.077 nan 8.360 nan 0.000 0.401 71 D N 1.872 122.429 120.400 0.260 0.000 3.118 71 D HA 0.036 4.682 4.640 0.009 0.000 0.222 71 D C -0.614 175.897 176.300 0.352 0.000 1.470 71 D CA -0.098 54.088 54.000 0.310 0.000 1.347 71 D CB 0.193 41.084 40.800 0.153 0.000 1.221 71 D HN 0.317 nan 8.370 nan 0.000 0.326 72 N N 1.234 120.032 118.700 0.163 0.000 2.437 72 N HA 0.124 4.869 4.740 0.009 0.000 0.243 72 N C 1.178 176.664 175.510 -0.039 0.000 1.041 72 N CA -0.130 52.977 53.050 0.094 0.000 0.940 72 N CB 0.683 39.208 38.487 0.064 0.000 1.133 72 N HN 0.414 nan 8.380 nan 0.000 0.506 73 I N 0.304 120.738 120.570 -0.228 0.000 3.001 73 I HA -0.001 4.174 4.170 0.009 0.000 0.268 73 I C 0.677 176.677 176.117 -0.196 0.000 1.267 73 I CA 0.578 61.637 61.300 -0.402 0.000 1.472 73 I CB -0.085 37.404 38.000 -0.851 0.000 1.089 73 I HN 0.193 nan 8.210 nan 0.000 0.468 74 N N 0.944 119.586 118.700 -0.097 0.000 2.325 74 N HA 0.185 4.930 4.740 0.009 0.000 0.182 74 N C -0.007 175.500 175.510 -0.005 0.000 1.088 74 N CA 0.409 53.434 53.050 -0.040 0.000 0.879 74 N CB 1.305 39.783 38.487 -0.015 0.000 0.983 74 N HN 0.203 nan 8.380 nan 0.000 0.471 75 V N 1.607 121.524 119.914 0.005 0.000 2.487 75 V HA 0.308 4.433 4.120 0.009 0.000 0.298 75 V C -0.064 176.053 176.094 0.037 0.000 1.028 75 V CA -0.866 61.447 62.300 0.022 0.000 0.860 75 V CB 2.449 34.285 31.823 0.021 0.000 0.991 75 V HN -0.267 nan 8.190 nan 0.000 0.427 76 V N 4.449 124.391 119.914 0.047 0.000 2.389 76 V HA 0.208 4.333 4.120 0.009 0.000 0.264 76 V C 1.041 177.133 176.094 -0.003 0.000 1.049 76 V CA 0.027 62.354 62.300 0.046 0.000 0.932 76 V CB 0.742 32.595 31.823 0.049 0.000 1.011 76 V HN 0.999 nan 8.190 nan 0.000 0.475 77 E N 3.475 123.669 120.200 -0.010 0.000 2.478 77 E HA 0.201 4.557 4.350 0.009 0.000 0.194 77 E C 1.787 178.359 176.600 -0.046 0.000 1.045 77 E CA 0.606 56.996 56.400 -0.018 0.000 0.868 77 E CB 0.321 30.021 29.700 -0.000 0.000 0.885 77 E HN 1.084 nan 8.360 nan 0.000 0.505 78 G N 2.164 110.910 108.800 -0.091 0.000 2.176 78 G HA2 -0.313 3.653 3.960 0.009 0.000 0.253 78 G HA3 -0.313 3.653 3.960 0.009 0.000 0.253 78 G C 0.668 175.501 174.900 -0.112 0.000 0.979 78 G CA 0.603 45.632 45.100 -0.118 0.000 0.641 78 G HN 0.402 nan 8.290 nan 0.000 0.530 79 N N 0.481 119.130 118.700 -0.085 0.000 2.214 79 N HA 0.285 5.030 4.740 0.009 0.000 0.214 79 N C 0.340 175.814 175.510 -0.060 0.000 1.132 79 N CA 0.416 53.430 53.050 -0.060 0.000 0.856 79 N CB 0.348 38.819 38.487 -0.026 0.000 1.020 79 N HN 0.510 nan 8.380 nan 0.000 0.509 80 E N 0.354 120.487 120.200 -0.111 0.000 2.292 80 E HA 0.387 4.743 4.350 0.009 0.000 0.258 80 E C -0.564 175.953 176.600 -0.138 0.000 1.115 80 E CA -0.397 55.958 56.400 -0.075 0.000 0.929 80 E CB 0.832 30.518 29.700 -0.024 0.000 1.161 80 E HN 0.134 nan 8.360 nan 0.000 0.453 81 Q N 0.612 120.415 119.800 0.006 0.000 2.290 81 Q HA 0.370 4.715 4.340 0.009 0.000 0.269 81 Q C -1.377 174.794 176.000 0.285 0.000 1.016 81 Q CA -0.559 55.260 55.803 0.027 0.000 0.754 81 Q CB 1.261 30.023 28.738 0.041 0.000 1.247 81 Q HN 0.316 nan 8.270 nan 0.000 0.451 82 F N 3.657 123.590 119.950 -0.028 0.000 2.361 82 F HA 0.533 5.066 4.527 0.010 0.000 0.364 82 F C 0.016 175.794 175.800 -0.035 0.000 1.117 82 F CA -1.178 56.801 58.000 -0.036 0.000 1.071 82 F CB 0.525 39.503 39.000 -0.037 0.000 1.188 82 F HN 0.344 nan 8.300 nan 0.000 0.464 83 I N 1.887 122.533 120.570 0.126 0.000 2.545 83 I HA 0.301 4.476 4.170 0.009 0.000 0.292 83 I C -0.023 176.091 176.117 -0.005 0.000 1.040 83 I CA -0.629 60.698 61.300 0.044 0.000 1.068 83 I CB 2.229 40.239 38.000 0.016 0.000 1.251 83 I HN 0.288 nan 8.210 nan 0.000 0.424 84 S N 3.514 119.203 115.700 -0.018 0.000 2.580 84 S HA 0.515 4.990 4.470 0.009 0.000 0.274 84 S C 0.239 174.801 174.600 -0.063 0.000 1.329 84 S CA -0.676 57.499 58.200 -0.042 0.000 1.036 84 S CB 1.376 64.555 63.200 -0.036 0.000 0.919 84 S HN 0.689 nan 8.310 nan 0.000 0.515 85 A N 1.883 124.661 122.820 -0.070 0.000 2.409 85 A HA 0.412 4.737 4.320 0.009 0.000 0.262 85 A C 1.269 178.801 177.584 -0.086 0.000 1.113 85 A CA -0.242 51.742 52.037 -0.089 0.000 0.790 85 A CB 0.125 19.082 19.000 -0.070 0.000 1.046 85 A HN 0.906 nan 8.150 nan 0.000 0.496 86 S N 1.652 117.281 115.700 -0.119 0.000 2.441 86 S HA 0.125 4.601 4.470 0.009 0.000 0.224 86 S C 0.520 175.078 174.600 -0.070 0.000 1.043 86 S CA 0.754 58.897 58.200 -0.095 0.000 0.948 86 S CB -0.286 62.844 63.200 -0.117 0.000 0.810 86 S HN 0.911 nan 8.310 nan 0.000 0.504 87 K N 0.175 120.520 120.400 -0.093 0.000 2.543 87 K HA 0.594 4.919 4.320 0.009 0.000 0.255 87 K C -1.783 174.832 176.600 0.025 0.000 0.934 87 K CA -0.639 55.639 56.287 -0.016 0.000 0.810 87 K CB 1.765 34.265 32.500 0.000 0.000 1.315 87 K HN -0.060 nan 8.250 nan 0.000 0.433 88 S N 3.252 119.034 115.700 0.136 0.000 2.566 88 S HA 0.427 4.902 4.470 0.009 0.000 0.324 88 S C -0.364 174.384 174.600 0.247 0.000 1.081 88 S CA -0.728 57.604 58.200 0.221 0.000 1.105 88 S CB 0.090 63.479 63.200 0.315 0.000 0.981 88 S HN 0.506 nan 8.310 nan 0.000 0.464 89 I N 3.584 124.300 120.570 0.244 0.000 2.306 89 I HA 0.248 4.423 4.170 0.009 0.000 0.288 89 I C -0.070 176.226 176.117 0.299 0.000 1.036 89 I CA -0.563 60.879 61.300 0.237 0.000 1.221 89 I CB 0.812 38.952 38.000 0.234 0.000 1.385 89 I HN 0.263 nan 8.210 nan 0.000 0.472 90 V N 5.379 125.398 119.914 0.174 0.000 2.881 90 V HA 0.028 4.153 4.120 0.009 0.000 0.303 90 V C 0.750 176.967 176.094 0.205 0.000 1.070 90 V CA -0.540 61.839 62.300 0.131 0.000 1.074 90 V CB 0.863 32.651 31.823 -0.060 0.000 1.012 90 V HN 0.608 nan 8.190 nan 0.000 0.482 91 H N 7.054 126.085 119.070 -0.064 0.000 2.929 91 H HA 0.061 4.622 4.556 0.009 0.000 0.317 91 H C -1.433 173.803 175.328 -0.153 0.000 1.031 91 H CA -1.341 54.444 56.048 -0.438 0.000 1.466 91 H CB 1.572 30.899 29.762 -0.725 0.000 1.482 91 H HN 0.415 nan 8.280 nan 0.000 0.561 92 P HA -0.121 nan 4.420 nan 0.000 0.220 92 P C 0.434 177.692 177.300 -0.069 0.000 1.144 92 P CA 0.960 63.939 63.100 -0.202 0.000 0.800 92 P CB 0.369 31.944 31.700 -0.207 0.000 0.772 93 S N -2.143 113.600 115.700 0.073 0.000 2.602 93 S HA 0.089 4.565 4.470 0.009 0.000 0.240 93 S C 0.181 174.914 174.600 0.221 0.000 0.992 93 S CA -0.633 57.680 58.200 0.189 0.000 0.971 93 S CB -0.777 62.563 63.200 0.234 0.000 0.855 93 S HN 0.087 nan 8.310 nan 0.000 0.481 94 Y N 3.982 124.347 120.300 0.108 0.000 2.632 94 Y HA 0.289 4.844 4.550 0.007 0.000 0.329 94 Y C 0.008 175.907 175.900 -0.001 0.000 1.174 94 Y CA -0.615 57.499 58.100 0.023 0.000 1.469 94 Y CB 0.154 38.619 38.460 0.009 0.000 1.242 94 Y HN 0.092 nan 8.280 nan 0.000 0.540 95 N N 3.690 122.064 118.700 -0.543 0.000 2.518 95 N HA 0.085 4.831 4.740 0.009 0.000 0.254 95 N C 0.245 175.260 175.510 -0.825 0.000 0.979 95 N CA 0.197 52.923 53.050 -0.539 0.000 0.930 95 N CB 1.212 39.546 38.487 -0.254 0.000 1.152 95 N HN 0.742 nan 8.380 nan 0.000 0.505 96 S N 2.838 118.022 115.700 -0.859 0.000 2.469 96 S HA -0.079 4.397 4.470 0.009 0.000 0.238 96 S C 1.131 175.538 174.600 -0.321 0.000 0.998 96 S CA 0.623 58.472 58.200 -0.586 0.000 0.957 96 S CB 0.027 63.054 63.200 -0.288 0.000 0.764 96 S HN 0.570 nan 8.310 nan 0.000 0.514 97 N N 1.646 120.172 118.700 -0.289 0.000 2.336 97 N HA -0.018 4.727 4.740 0.009 0.000 0.177 97 N C 1.897 177.259 175.510 -0.246 0.000 1.018 97 N CA 1.814 54.731 53.050 -0.221 0.000 0.878 97 N CB -0.491 37.895 38.487 -0.168 0.000 0.997 97 N HN 0.768 nan 8.380 nan 0.000 0.433 98 T N -1.309 113.100 114.554 -0.243 0.000 3.037 98 T HA 0.260 4.615 4.350 0.009 0.000 0.252 98 T C 1.152 175.703 174.700 -0.248 0.000 1.073 98 T CA 0.007 61.974 62.100 -0.222 0.000 1.091 98 T CB 0.152 68.938 68.868 -0.138 0.000 0.935 98 T HN 0.158 nan 8.240 nan 0.000 0.488 99 L N 0.401 121.490 121.223 -0.224 0.000 4.560 99 L HA -0.162 4.183 4.340 0.009 0.000 0.415 99 L C 0.330 177.253 176.870 0.088 0.000 1.123 99 L CA 0.211 55.013 54.840 -0.064 0.000 0.991 99 L CB -2.283 39.605 42.059 -0.286 0.000 2.127 99 L HN 0.541 nan 8.230 nan 0.000 0.765 100 N N 1.583 120.296 118.700 0.021 0.000 2.520 100 N HA 0.075 4.820 4.740 0.009 0.000 0.273 100 N C 0.429 176.004 175.510 0.108 0.000 1.155 100 N CA 0.189 53.280 53.050 0.068 0.000 0.967 100 N CB 0.376 38.875 38.487 0.020 0.000 1.092 100 N HN 0.294 nan 8.380 nan 0.000 0.457 101 N N 1.800 120.540 118.700 0.068 0.000 2.783 101 N HA -0.186 4.559 4.740 0.009 0.000 0.247 101 N C -1.217 174.231 175.510 -0.102 0.000 1.089 101 N CA 0.525 53.482 53.050 -0.156 0.000 0.690 101 N CB -1.086 37.236 38.487 -0.275 0.000 0.991 101 N HN 0.677 nan 8.380 nan 0.000 0.552 102 D N 1.403 121.796 120.400 -0.011 0.000 2.551 102 D HA 0.386 5.032 4.640 0.009 0.000 0.223 102 D C 0.041 176.199 176.300 -0.237 0.000 1.144 102 D CA 0.122 54.086 54.000 -0.059 0.000 1.025 102 D CB -0.269 40.627 40.800 0.159 0.000 1.085 102 D HN 0.495 nan 8.370 nan 0.000 0.506 103 I N 1.988 122.363 120.570 -0.325 0.000 2.752 103 I HA 0.429 4.604 4.170 0.009 0.000 0.295 103 I C -1.753 174.325 176.117 -0.064 0.000 1.219 103 I CA -0.922 60.233 61.300 -0.240 0.000 1.030 103 I CB 1.813 39.546 38.000 -0.445 0.000 1.259 103 I HN 0.148 nan 8.210 nan 0.000 0.423 104 M N 7.683 127.329 119.600 0.076 0.000 2.484 104 M HA 0.553 5.038 4.480 0.009 0.000 0.289 104 M C -2.331 174.122 176.300 0.254 0.000 1.206 104 M CA -0.608 54.814 55.300 0.203 0.000 0.892 104 M CB 2.313 34.974 32.600 0.101 0.000 1.712 104 M HN 0.531 nan 8.290 nan 0.000 0.462 105 L N 4.844 126.253 121.223 0.309 0.000 2.329 105 L HA 0.651 4.996 4.340 0.009 0.000 0.279 105 L C -1.143 175.919 176.870 0.321 0.000 1.014 105 L CA -0.750 54.272 54.840 0.304 0.000 0.814 105 L CB 2.135 44.326 42.059 0.220 0.000 1.257 105 L HN 0.699 nan 8.230 nan 0.000 0.424 106 I N 3.122 123.852 120.570 0.266 0.000 2.436 106 I HA 0.342 4.518 4.170 0.009 0.000 0.289 106 I C -0.344 175.652 176.117 -0.201 0.000 1.010 106 I CA -0.635 60.705 61.300 0.066 0.000 1.098 106 I CB 2.079 40.097 38.000 0.030 0.000 1.266 106 I HN 0.489 nan 8.210 nan 0.000 0.434 107 K N 6.959 127.038 120.400 -0.535 0.000 2.183 107 K HA 0.565 4.890 4.320 0.009 0.000 0.274 107 K C -0.937 175.355 176.600 -0.513 0.000 1.009 107 K CA -0.569 55.090 56.287 -1.045 0.000 0.888 107 K CB 1.068 32.801 32.500 -1.279 0.000 1.078 107 K HN 0.560 nan 8.250 nan 0.000 0.459 108 L N 4.690 125.646 121.223 -0.445 0.000 2.371 108 L HA 0.168 4.513 4.340 0.009 0.000 0.272 108 L C 1.519 178.267 176.870 -0.204 0.000 1.124 108 L CA -0.248 54.450 54.840 -0.237 0.000 0.816 108 L CB 0.948 42.910 42.059 -0.162 0.000 1.129 108 L HN 0.761 nan 8.230 nan 0.000 0.448 109 K N 0.741 121.063 120.400 -0.130 0.000 2.103 109 K HA -0.090 4.236 4.320 0.009 0.000 0.207 109 K C 0.347 176.899 176.600 -0.080 0.000 1.048 109 K CA 1.136 57.365 56.287 -0.097 0.000 0.930 109 K CB 0.150 32.613 32.500 -0.062 0.000 0.716 109 K HN 0.781 nan 8.250 nan 0.000 0.444 110 S N -1.107 114.551 115.700 -0.070 0.000 2.595 110 S HA 0.628 5.103 4.470 0.009 0.000 0.281 110 S C -0.839 173.732 174.600 -0.048 0.000 1.117 110 S CA -1.249 56.922 58.200 -0.049 0.000 0.873 110 S CB 2.048 65.231 63.200 -0.027 0.000 1.108 110 S HN 0.153 nan 8.310 nan 0.000 0.477 111 A N 1.138 123.940 122.820 -0.031 0.000 2.440 111 A HA 0.680 5.005 4.320 0.009 0.000 0.251 111 A C 0.723 178.306 177.584 -0.001 0.000 1.089 111 A CA -0.103 51.925 52.037 -0.015 0.000 0.779 111 A CB -0.535 18.468 19.000 0.004 0.000 1.022 111 A HN 1.548 nan 8.150 nan 0.000 0.492 112 A N 2.108 124.933 122.820 0.009 0.000 2.425 112 A HA 0.478 4.804 4.320 0.009 0.000 0.242 112 A C 0.824 178.422 177.584 0.023 0.000 1.077 112 A CA 0.440 52.489 52.037 0.020 0.000 0.781 112 A CB 0.077 19.097 19.000 0.034 0.000 1.020 112 A HN 1.460 nan 8.150 nan 0.000 0.494 113 S N 2.059 117.771 115.700 0.020 0.000 2.399 113 S HA 0.429 4.904 4.470 0.009 0.000 0.301 113 S C -0.190 174.425 174.600 0.025 0.000 1.093 113 S CA -0.597 57.613 58.200 0.018 0.000 1.077 113 S CB -0.837 62.368 63.200 0.009 0.000 0.980 113 S HN 0.484 nan 8.310 nan 0.000 0.494 114 L N 5.864 127.105 121.223 0.030 0.000 2.360 114 L HA 0.371 4.716 4.340 0.009 0.000 0.276 114 L C 0.426 177.315 176.870 0.030 0.000 1.121 114 L CA -0.438 54.424 54.840 0.037 0.000 0.845 114 L CB 0.005 42.089 42.059 0.043 0.000 1.143 114 L HN 0.794 nan 8.230 nan 0.000 0.452 115 N N -0.409 118.310 118.700 0.032 0.000 3.522 115 N HA 0.156 4.901 4.740 0.009 0.000 0.328 115 N C 0.407 175.935 175.510 0.029 0.000 1.623 115 N CA -0.217 52.848 53.050 0.026 0.000 0.812 115 N CB 0.184 38.682 38.487 0.018 0.000 2.008 115 N HN 0.271 nan 8.380 nan 0.000 0.601 116 S N -0.975 114.739 115.700 0.024 0.000 2.442 116 S HA -0.052 4.424 4.470 0.009 0.000 0.236 116 S C 1.202 175.818 174.600 0.025 0.000 1.007 116 S CA 0.705 58.919 58.200 0.024 0.000 0.965 116 S CB -0.429 62.782 63.200 0.019 0.000 0.773 116 S HN 0.548 nan 8.310 nan 0.000 0.504 117 R N 0.026 120.541 120.500 0.025 0.000 2.254 117 R HA 0.339 4.685 4.340 0.009 0.000 0.193 117 R C -0.579 175.740 176.300 0.032 0.000 0.929 117 R CA 0.186 56.301 56.100 0.025 0.000 1.038 117 R CB 0.515 30.829 30.300 0.023 0.000 1.009 117 R HN 0.253 nan 8.270 nan 0.000 0.512 118 V N 1.348 121.287 119.914 0.040 0.000 2.407 118 V HA 0.670 4.795 4.120 0.009 0.000 0.291 118 V C -0.609 175.526 176.094 0.067 0.000 1.018 118 V CA -0.733 61.600 62.300 0.054 0.000 0.842 118 V CB 1.361 33.215 31.823 0.051 0.000 0.996 118 V HN 0.232 nan 8.190 nan 0.000 0.426 119 A N 3.650 126.526 122.820 0.095 0.000 2.556 119 A HA 0.928 5.253 4.320 0.009 0.000 0.294 119 A C -0.179 177.501 177.584 0.159 0.000 1.091 119 A CA -0.411 51.695 52.037 0.114 0.000 0.704 119 A CB 2.049 21.121 19.000 0.120 0.000 1.300 119 A HN 0.929 nan 8.150 nan 0.000 0.406 120 S N 0.129 115.904 115.700 0.126 0.000 2.672 120 S HA 0.730 5.206 4.470 0.009 0.000 0.276 120 S C -0.279 174.367 174.600 0.077 0.000 1.207 120 S CA -0.380 57.891 58.200 0.119 0.000 1.002 120 S CB 1.113 64.362 63.200 0.082 0.000 0.998 120 S HN 1.254 nan 8.310 nan 0.000 0.542 121 I N 1.133 121.703 120.570 0.001 0.000 2.493 121 I HA 0.470 4.645 4.170 0.009 0.000 0.298 121 I C -0.220 175.832 176.117 -0.109 0.000 0.998 121 I CA -0.315 60.871 61.300 -0.190 0.000 1.137 121 I CB 1.911 39.577 38.000 -0.558 0.000 1.310 121 I HN 0.798 nan 8.210 nan 0.000 0.445 122 S N 6.700 122.332 115.700 -0.113 0.000 2.564 122 S HA 0.458 4.933 4.470 0.009 0.000 0.278 122 S C -0.070 174.495 174.600 -0.059 0.000 1.333 122 S CA -0.548 57.613 58.200 -0.065 0.000 1.048 122 S CB 0.334 63.501 63.200 -0.055 0.000 0.900 122 S HN 0.470 nan 8.310 nan 0.000 0.505 123 L N 4.411 125.617 121.223 -0.029 0.000 2.418 123 L HA 0.397 4.742 4.340 0.009 0.000 0.265 123 L C -1.759 175.104 176.870 -0.012 0.000 1.143 123 L CA -1.951 52.883 54.840 -0.009 0.000 0.809 123 L CB 0.478 42.540 42.059 0.006 0.000 1.124 123 L HN 0.396 nan 8.230 nan 0.000 0.456 124 P HA 0.199 nan 4.420 nan 0.000 0.277 124 P C -0.862 176.436 177.300 -0.003 0.000 1.240 124 P CA -0.320 62.774 63.100 -0.009 0.000 0.798 124 P CB 1.315 33.011 31.700 -0.008 0.000 0.979 128 c N 1.914 120.485 118.600 -0.049 0.000 2.470 128 c HA 0.870 5.446 4.570 0.009 0.000 0.350 128 c C 1.229 175.258 174.090 -0.103 0.000 1.341 128 c CA -0.343 55.941 56.329 -0.076 0.000 2.440 128 c CB 0.033 42.498 42.510 -0.074 0.000 2.295 128 c HN 0.996 nan 8.230 nan 0.000 0.645 129 A N 1.225 123.947 122.820 -0.163 0.000 2.306 129 A HA 0.695 5.020 4.320 0.009 0.000 0.330 129 A C 0.240 177.718 177.584 -0.177 0.000 1.146 129 A CA -0.198 51.735 52.037 -0.173 0.000 0.827 129 A CB 0.515 19.378 19.000 -0.227 0.000 1.178 129 A HN 1.065 nan 8.150 nan 0.000 0.490 133 G N 0.500 109.263 108.800 -0.061 0.000 2.234 133 G HA2 -0.089 3.876 3.960 0.009 0.000 0.235 133 G HA3 -0.089 3.876 3.960 0.009 0.000 0.235 133 G C 0.531 175.395 174.900 -0.059 0.000 0.997 133 G CA 0.607 45.676 45.100 -0.052 0.000 0.623 133 G HN 1.753 nan 8.290 nan 0.000 0.514 134 T N 1.536 116.044 114.554 -0.078 0.000 2.916 134 T HA 0.440 4.796 4.350 0.009 0.000 0.303 134 T C 0.278 174.934 174.700 -0.074 0.000 1.025 134 T CA 0.486 62.540 62.100 -0.077 0.000 1.142 134 T CB 1.527 70.332 68.868 -0.104 0.000 0.947 134 T HN 0.371 nan 8.240 nan 0.000 0.544 135 Q N 1.490 121.260 119.800 -0.049 0.000 2.279 135 Q HA 0.436 4.781 4.340 0.009 0.000 0.256 135 Q C -0.985 174.995 176.000 -0.034 0.000 0.937 135 Q CA -0.131 55.652 55.803 -0.033 0.000 0.933 135 Q CB 0.448 29.185 28.738 -0.003 0.000 1.189 135 Q HN 0.811 nan 8.270 nan 0.000 0.417 136 c N 2.511 121.089 118.600 -0.037 0.000 2.848 136 c HA 0.672 5.248 4.570 0.009 0.000 0.317 136 c C -1.009 173.079 174.090 -0.004 0.000 1.260 136 c CA -1.060 55.248 56.329 -0.033 0.000 1.656 136 c CB 1.174 43.644 42.510 -0.066 0.000 2.174 136 c HN 0.817 nan 8.230 nan 0.000 0.479 137 L N 2.401 123.632 121.223 0.013 0.000 2.287 137 L HA 0.716 5.061 4.340 0.009 0.000 0.287 137 L C -0.782 176.096 176.870 0.014 0.000 1.022 137 L CA 0.064 54.925 54.840 0.035 0.000 0.814 137 L CB 0.294 42.397 42.059 0.073 0.000 1.217 137 L HN 0.575 nan 8.230 nan 0.000 0.420 138 I N 4.248 124.809 120.570 -0.015 0.000 2.474 138 I HA 0.627 4.802 4.170 0.009 0.000 0.294 138 I C -0.297 175.782 176.117 -0.064 0.000 1.005 138 I CA -0.376 60.911 61.300 -0.022 0.000 1.113 138 I CB 1.994 39.983 38.000 -0.018 0.000 1.289 138 I HN 0.745 nan 8.210 nan 0.000 0.436 139 S N 3.161 118.818 115.700 -0.072 0.000 2.588 139 S HA 1.008 5.483 4.470 0.009 0.000 0.275 139 S C -0.522 173.960 174.600 -0.197 0.000 1.130 139 S CA -0.754 57.332 58.200 -0.190 0.000 0.855 139 S CB 2.503 65.542 63.200 -0.269 0.000 1.116 139 S HN 1.119 nan 8.310 nan 0.000 0.472 140 G N -0.307 108.290 108.800 -0.338 0.000 2.322 140 G HA2 0.406 4.372 3.960 0.009 0.000 0.295 140 G HA3 0.406 4.372 3.960 0.009 0.000 0.295 140 G C -1.557 173.136 174.900 -0.344 0.000 1.369 140 G CA -0.795 44.142 45.100 -0.273 0.000 0.821 140 G HN 0.642 nan 8.290 nan 0.000 0.536 141 W N 1.257 122.526 121.300 -0.052 0.000 2.862 141 W HA 0.415 5.079 4.660 0.007 0.000 0.426 141 W C 0.965 177.533 176.519 0.081 0.000 0.950 141 W CA -0.205 57.084 57.345 -0.094 0.000 2.150 141 W CB 0.978 30.204 29.460 -0.391 0.000 1.161 141 W HN 0.808 nan 8.180 nan 0.000 0.696 142 G N 1.144 110.132 108.800 0.314 0.000 2.621 142 G HA2 -0.043 3.922 3.960 0.009 0.000 0.271 142 G HA3 -0.043 3.922 3.960 0.009 0.000 0.271 142 G C 0.029 175.102 174.900 0.287 0.000 1.236 142 G CA -0.420 44.901 45.100 0.368 0.000 0.958 142 G HN -0.029 nan 8.290 nan 0.000 0.512 143 N N -0.789 118.034 118.700 0.204 0.000 2.356 143 N HA -0.025 4.721 4.740 0.009 0.000 0.252 143 N C 1.531 176.993 175.510 -0.079 0.000 1.241 143 N CA 0.826 53.754 53.050 -0.204 0.000 0.861 143 N CB 0.880 39.193 38.487 -0.289 0.000 1.075 143 N HN 0.470 nan 8.380 nan 0.000 0.461 144 T N -0.787 113.700 114.554 -0.112 0.000 3.069 144 T HA 0.230 4.585 4.350 0.009 0.000 0.252 144 T C 0.165 174.834 174.700 -0.051 0.000 1.053 144 T CA 0.060 62.131 62.100 -0.049 0.000 0.964 144 T CB 0.178 69.030 68.868 -0.027 0.000 1.005 144 T HN 0.169 nan 8.240 nan 0.000 0.532 145 K N 2.074 122.424 120.400 -0.084 0.000 2.221 145 K HA 0.464 4.790 4.320 0.009 0.000 0.258 145 K C 0.901 177.478 176.600 -0.039 0.000 0.944 145 K CA -0.359 55.893 56.287 -0.057 0.000 0.823 145 K CB 1.873 34.331 32.500 -0.071 0.000 1.113 145 K HN 0.222 nan 8.250 nan 0.000 0.431 146 S N -0.569 115.123 115.700 -0.014 0.000 2.528 146 S HA -0.004 4.471 4.470 0.009 0.000 0.219 146 S C 0.454 175.055 174.600 0.003 0.000 0.985 146 S CA -0.220 57.983 58.200 0.003 0.000 0.914 146 S CB -0.105 63.104 63.200 0.014 0.000 0.776 146 S HN 0.469 nan 8.310 nan 0.000 0.526 147 S N 0.187 115.882 115.700 -0.008 0.000 2.733 147 S HA 0.764 5.239 4.470 0.009 0.000 0.294 147 S C 0.293 174.882 174.600 -0.017 0.000 1.149 147 S CA -0.387 57.810 58.200 -0.005 0.000 1.034 147 S CB 1.037 64.236 63.200 -0.001 0.000 1.015 147 S HN 1.376 nan 8.310 nan 0.000 0.486 148 G N 2.206 110.997 108.800 -0.015 0.000 2.632 148 G HA2 0.162 4.127 3.960 0.009 0.000 0.224 148 G HA3 0.162 4.127 3.960 0.009 0.000 0.224 148 G C -0.262 174.601 174.900 -0.061 0.000 1.341 148 G CA -0.161 44.925 45.100 -0.023 0.000 0.880 148 G HN 2.137 nan 8.290 nan 0.000 0.566 149 T N -3.530 110.974 114.554 -0.084 0.000 2.900 149 T HA 0.814 5.169 4.350 0.009 0.000 0.295 149 T C -0.318 174.257 174.700 -0.209 0.000 1.044 149 T CA 0.412 62.388 62.100 -0.205 0.000 0.995 149 T CB 2.067 70.852 68.868 -0.138 0.000 1.072 149 T HN 2.308 nan 8.240 nan 0.000 0.473 150 S N 1.532 117.005 115.700 -0.379 0.000 2.392 150 S HA 0.386 4.862 4.470 0.009 0.000 0.246 150 S C -1.939 172.512 174.600 -0.248 0.000 0.999 150 S CA -0.777 57.307 58.200 -0.194 0.000 1.059 150 S CB -0.034 63.108 63.200 -0.097 0.000 1.194 150 S HN 0.642 nan 8.310 nan 0.000 0.421 151 Y N 4.676 125.015 120.300 0.065 0.000 2.326 151 Y HA 0.512 5.063 4.550 0.002 0.000 0.337 151 Y C -1.421 174.527 175.900 0.081 0.000 1.023 151 Y CA -1.564 56.586 58.100 0.084 0.000 1.143 151 Y CB 0.739 39.257 38.460 0.096 0.000 1.183 151 Y HN 0.461 nan 8.280 nan 0.000 0.485 152 P HA 0.147 nan 4.420 nan 0.000 0.276 152 P C -0.459 176.965 177.300 0.207 0.000 1.252 152 P CA -0.235 62.973 63.100 0.180 0.000 0.802 152 P CB 1.783 33.571 31.700 0.147 0.000 1.035 153 D N -0.572 119.925 120.400 0.162 0.000 2.201 153 D HA -0.002 4.643 4.640 0.009 0.000 0.209 153 D C 0.759 177.198 176.300 0.231 0.000 0.961 153 D CA 0.928 55.008 54.000 0.133 0.000 0.861 153 D CB -0.130 40.723 40.800 0.089 0.000 0.997 153 D HN 0.285 nan 8.370 nan 0.000 0.486 154 V N -0.368 119.690 119.914 0.239 0.000 2.834 154 V HA 0.414 4.539 4.120 0.009 0.000 0.313 154 V C 0.080 176.261 176.094 0.145 0.000 1.060 154 V CA -1.267 61.194 62.300 0.267 0.000 0.989 154 V CB 1.642 33.540 31.823 0.124 0.000 1.041 154 V HN -0.083 nan 8.190 nan 0.000 0.459 155 L N 3.561 124.740 121.223 -0.073 0.000 2.513 155 L HA 0.352 4.697 4.340 0.009 0.000 0.272 155 L C 0.276 176.894 176.870 -0.421 0.000 1.187 155 L CA 0.763 55.188 54.840 -0.691 0.000 0.895 155 L CB -0.258 41.342 42.059 -0.765 0.000 1.147 155 L HN 0.743 nan 8.230 nan 0.000 0.483 156 K N 4.030 124.163 120.400 -0.445 0.000 2.118 156 K HA 0.520 4.845 4.320 0.009 0.000 0.254 156 K C -0.934 175.411 176.600 -0.426 0.000 0.961 156 K CA -0.419 55.663 56.287 -0.340 0.000 0.876 156 K CB 1.652 34.023 32.500 -0.215 0.000 1.077 156 K HN 0.613 nan 8.250 nan 0.000 0.440 157 c N 1.535 119.776 118.600 -0.599 0.000 2.779 157 c HA 0.705 5.281 4.570 0.009 0.000 0.314 157 c C -1.041 172.673 174.090 -0.628 0.000 1.231 157 c CA -0.810 55.118 56.329 -0.668 0.000 1.652 157 c CB 1.465 43.419 42.510 -0.928 0.000 2.198 157 c HN 0.753 nan 8.230 nan 0.000 0.483 158 L N 2.290 123.352 121.223 -0.268 0.000 2.526 158 L HA 0.597 4.942 4.340 0.009 0.000 0.263 158 L C -1.070 175.858 176.870 0.098 0.000 0.943 158 L CA -0.237 54.594 54.840 -0.014 0.000 0.859 158 L CB 1.308 43.384 42.059 0.028 0.000 1.313 158 L HN 0.573 nan 8.230 nan 0.000 0.406 159 K N 3.322 123.851 120.400 0.215 0.000 2.211 159 K HA 0.911 5.236 4.320 0.009 0.000 0.275 159 K C -1.015 175.700 176.600 0.192 0.000 1.024 159 K CA 0.233 56.627 56.287 0.178 0.000 0.887 159 K CB 1.657 34.273 32.500 0.194 0.000 1.084 159 K HN 0.786 nan 8.250 nan 0.000 0.463 160 A N 4.803 127.663 122.820 0.066 0.000 2.520 160 A HA 0.639 4.964 4.320 0.009 0.000 0.298 160 A C -2.840 174.658 177.584 -0.143 0.000 1.051 160 A CA -1.525 50.466 52.037 -0.077 0.000 0.690 160 A CB 1.407 20.352 19.000 -0.092 0.000 1.281 160 A HN 0.517 nan 8.150 nan 0.000 0.402 161 P HA 0.495 nan 4.420 nan 0.000 0.282 161 P C -0.576 176.644 177.300 -0.134 0.000 1.259 161 P CA -0.367 62.639 63.100 -0.156 0.000 0.826 161 P CB 0.987 32.599 31.700 -0.146 0.000 1.064 162 I N 2.091 122.604 120.570 -0.094 0.000 2.496 162 I HA 0.115 4.291 4.170 0.009 0.000 0.285 162 I C 0.968 177.069 176.117 -0.026 0.000 1.080 162 I CA -0.332 60.941 61.300 -0.046 0.000 1.404 162 I CB 0.133 38.030 38.000 -0.172 0.000 1.403 162 I HN 0.130 nan 8.210 nan 0.000 0.539 163 L N 5.133 126.377 121.223 0.035 0.000 2.439 163 L HA 0.286 4.632 4.340 0.009 0.000 0.259 163 L C 0.747 177.638 176.870 0.034 0.000 1.129 163 L CA -0.555 54.298 54.840 0.023 0.000 0.803 163 L CB 1.117 43.200 42.059 0.039 0.000 1.161 163 L HN 0.669 nan 8.230 nan 0.000 0.462 164 S N -0.953 114.760 115.700 0.021 0.000 2.576 164 S HA 0.067 4.542 4.470 0.009 0.000 0.276 164 S C 0.959 175.586 174.600 0.045 0.000 1.339 164 S CA -0.580 57.633 58.200 0.022 0.000 1.039 164 S CB 1.302 64.509 63.200 0.012 0.000 0.902 164 S HN 0.636 nan 8.310 nan 0.000 0.516 165 T N 2.533 117.115 114.554 0.048 0.000 2.737 165 T HA -0.165 4.191 4.350 0.009 0.000 0.269 165 T C 2.187 176.922 174.700 0.059 0.000 1.040 165 T CA 1.981 64.120 62.100 0.065 0.000 1.142 165 T CB -0.758 68.145 68.868 0.058 0.000 0.861 165 T HN 0.923 nan 8.240 nan 0.000 0.456 166 S N 1.133 116.858 115.700 0.041 0.000 2.368 166 S HA -0.078 4.397 4.470 0.009 0.000 0.224 166 S C 2.339 176.959 174.600 0.034 0.000 1.029 166 S CA 1.250 59.472 58.200 0.035 0.000 0.988 166 S CB -0.596 62.619 63.200 0.024 0.000 0.838 166 S HN 0.363 nan 8.310 nan 0.000 0.462 167 S N 0.767 116.485 115.700 0.031 0.000 2.368 167 S HA -0.131 4.344 4.470 0.009 0.000 0.225 167 S C 2.181 176.801 174.600 0.033 0.000 1.030 167 S CA 1.084 59.297 58.200 0.023 0.000 0.999 167 S CB -0.971 62.240 63.200 0.020 0.000 0.844 167 S HN 0.748 nan 8.310 nan 0.000 0.459 168 c N 2.426 121.065 118.600 0.065 0.000 2.436 168 c HA -0.059 4.516 4.570 0.009 0.000 0.277 168 c C 2.656 176.825 174.090 0.131 0.000 1.241 168 c CA 0.908 57.303 56.329 0.110 0.000 1.721 168 c CB -1.027 41.559 42.510 0.127 0.000 2.043 168 c HN 0.443 nan 8.230 nan 0.000 0.472 169 K N 1.404 121.869 120.400 0.109 0.000 2.063 169 K HA -0.124 4.201 4.320 0.009 0.000 0.208 169 K C 2.232 178.881 176.600 0.082 0.000 1.048 169 K CA 1.930 58.283 56.287 0.111 0.000 0.928 169 K CB -0.994 31.555 32.500 0.081 0.000 0.713 169 K HN 0.764 nan 8.250 nan 0.000 0.442 170 S N 0.754 116.478 115.700 0.040 0.000 2.402 170 S HA -0.012 4.463 4.470 0.009 0.000 0.229 170 S C 2.249 176.823 174.600 -0.043 0.000 1.021 170 S CA 0.916 59.120 58.200 0.007 0.000 0.974 170 S CB -0.123 63.076 63.200 -0.001 0.000 0.800 170 S HN 0.275 nan 8.310 nan 0.000 0.484 171 A N 0.017 122.780 122.820 -0.095 0.000 2.014 171 A HA 0.244 4.569 4.320 0.009 0.000 0.218 171 A C 0.465 177.739 177.584 -0.516 0.000 1.163 171 A CA 0.525 52.368 52.037 -0.324 0.000 0.652 171 A CB -0.406 18.353 19.000 -0.403 0.000 0.808 171 A HN 0.639 nan 8.150 nan 0.000 0.449 172 Y N -0.862 119.479 120.300 0.067 0.000 2.490 172 Y HA 0.330 4.884 4.550 0.007 0.000 0.346 172 Y C -2.792 173.174 175.900 0.110 0.000 1.023 172 Y CA -3.317 54.856 58.100 0.122 0.000 1.142 172 Y CB 0.213 38.794 38.460 0.203 0.000 1.126 172 Y HN 0.072 nan 8.280 nan 0.000 0.647 173 P HA 0.048 nan 4.420 nan 0.000 0.258 173 P C 1.062 178.434 177.300 0.121 0.000 1.172 173 P CA 1.869 65.038 63.100 0.115 0.000 0.762 173 P CB 0.565 32.306 31.700 0.069 0.000 0.764 174 G N 3.303 112.165 108.800 0.103 0.000 2.184 174 G HA2 -0.342 3.624 3.960 0.009 0.000 0.264 174 G HA3 -0.342 3.624 3.960 0.009 0.000 0.264 174 G C 0.887 175.839 174.900 0.088 0.000 0.975 174 G CA 0.309 45.456 45.100 0.079 0.000 0.642 174 G HN 0.559 nan 8.290 nan 0.000 0.536 175 Q N -0.671 119.221 119.800 0.153 0.000 2.392 175 Q HA 0.322 4.667 4.340 0.009 0.000 0.219 175 Q C 0.844 176.973 176.000 0.215 0.000 0.895 175 Q CA 0.165 56.064 55.803 0.160 0.000 0.929 175 Q CB 0.721 29.606 28.738 0.245 0.000 1.077 175 Q HN 0.532 nan 8.270 nan 0.000 0.532 176 I N 2.508 123.209 120.570 0.218 0.000 2.352 176 I HA 0.117 4.292 4.170 0.009 0.000 0.290 176 I C 0.861 177.058 176.117 0.134 0.000 1.036 176 I CA 0.114 61.532 61.300 0.196 0.000 1.336 176 I CB 0.471 38.578 38.000 0.179 0.000 1.407 176 I HN 0.061 nan 8.210 nan 0.000 0.497 177 T N 1.407 116.038 114.554 0.129 0.000 2.910 177 T HA 0.284 4.639 4.350 0.009 0.000 0.279 177 T C 1.164 175.921 174.700 0.095 0.000 0.989 177 T CA -0.242 61.914 62.100 0.093 0.000 0.968 177 T CB 1.189 70.105 68.868 0.080 0.000 1.135 177 T HN 0.560 nan 8.240 nan 0.000 0.562 178 S N 0.086 115.827 115.700 0.068 0.000 2.555 178 S HA -0.021 4.454 4.470 0.009 0.000 0.230 178 S C 0.947 175.591 174.600 0.073 0.000 0.978 178 S CA 0.039 58.275 58.200 0.059 0.000 0.934 178 S CB -0.577 62.638 63.200 0.024 0.000 0.766 178 S HN 0.701 nan 8.310 nan 0.000 0.533 179 N N 0.874 119.634 118.700 0.101 0.000 2.238 179 N HA 0.380 5.125 4.740 0.009 0.000 0.222 179 N C -0.469 175.173 175.510 0.220 0.000 1.133 179 N CA 0.217 53.361 53.050 0.158 0.000 0.854 179 N CB 0.317 38.917 38.487 0.189 0.000 1.041 179 N HN 0.511 nan 8.380 nan 0.000 0.510 180 M N 0.345 120.059 119.600 0.189 0.000 2.572 180 M HA 0.479 4.965 4.480 0.009 0.000 0.299 180 M C -1.284 175.148 176.300 0.220 0.000 1.205 180 M CA -1.045 54.346 55.300 0.151 0.000 0.876 180 M CB 2.598 35.269 32.600 0.119 0.000 1.728 180 M HN -0.042 nan 8.290 nan 0.000 0.458 181 F N -0.804 119.198 119.950 0.087 0.000 2.613 181 F HA 0.832 5.365 4.527 0.010 0.000 0.310 181 F C -1.520 174.336 175.800 0.094 0.000 1.085 181 F CA -1.187 56.857 58.000 0.075 0.000 0.945 181 F CB 0.881 39.917 39.000 0.062 0.000 1.298 181 F HN 0.498 nan 8.300 nan 0.000 0.455 182 c N 2.368 121.129 118.600 0.269 0.000 2.366 182 c HA 0.922 5.497 4.570 0.009 0.000 0.345 182 c C 0.045 174.313 174.090 0.296 0.000 1.209 182 c CA -0.106 56.328 56.329 0.174 0.000 2.050 182 c CB 0.553 43.138 42.510 0.124 0.000 2.359 182 c HN 1.051 nan 8.230 nan 0.000 0.527 183 A N 2.713 125.689 122.820 0.260 0.000 2.599 183 A HA 0.630 4.955 4.320 0.009 0.000 0.281 183 A C -1.377 176.242 177.584 0.058 0.000 1.137 183 A CA -0.372 51.740 52.037 0.125 0.000 0.767 183 A CB 0.213 19.212 19.000 -0.001 0.000 1.266 183 A HN 0.788 nan 8.150 nan 0.000 0.420 184 Y N 2.360 122.693 120.300 0.055 0.000 2.336 184 Y HA 0.307 4.862 4.550 0.008 0.000 0.335 184 Y C 1.295 177.212 175.900 0.028 0.000 1.046 184 Y CA -0.440 57.682 58.100 0.037 0.000 1.198 184 Y CB 1.053 39.532 38.460 0.032 0.000 1.182 184 Y HN 0.623 nan 8.280 nan 0.000 0.502 185 L N 1.870 123.174 121.223 0.134 0.000 2.362 185 L HA -0.120 4.225 4.340 0.009 0.000 0.219 185 L C 1.155 178.070 176.870 0.075 0.000 1.134 185 L CA 1.003 55.887 54.840 0.073 0.000 0.807 185 L CB -0.168 41.912 42.059 0.036 0.000 0.927 185 L HN 0.705 nan 8.230 nan 0.000 0.447 186 E N 0.235 120.500 120.200 0.109 0.000 2.358 186 E HA 0.155 4.510 4.350 0.009 0.000 0.195 186 E C 0.897 177.532 176.600 0.059 0.000 1.010 186 E CA 0.519 56.959 56.400 0.067 0.000 0.856 186 E CB 0.002 29.736 29.700 0.056 0.000 0.795 186 E HN 0.320 nan 8.360 nan 0.000 0.504 187 G N 1.839 110.698 108.800 0.097 0.000 3.399 187 G HA2 -0.258 3.707 3.960 0.009 0.000 0.685 187 G HA3 -0.258 3.707 3.960 0.009 0.000 0.685 187 G C -0.879 174.049 174.900 0.046 0.000 0.952 187 G CA -0.366 44.781 45.100 0.080 0.000 0.793 187 G HN 0.149 nan 8.290 nan 0.000 0.492 188 K N 0.528 120.958 120.400 0.050 0.000 7.012 188 K HA -0.030 4.295 4.320 0.009 0.000 0.677 188 K C -0.270 176.450 176.600 0.200 0.000 2.516 188 K CA 1.678 58.029 56.287 0.106 0.000 1.841 188 K CB -0.066 32.476 32.500 0.071 0.000 1.900 188 K HN 1.082 nan 8.250 nan 0.000 0.293 189 D N -0.204 120.284 120.400 0.147 0.000 2.710 189 D HA 0.286 4.931 4.640 0.009 0.000 0.276 189 D C -1.011 175.360 176.300 0.118 0.000 1.267 189 D CA 0.101 54.189 54.000 0.147 0.000 0.772 189 D CB 1.243 42.111 40.800 0.114 0.000 1.299 189 D HN 0.330 nan 8.370 nan 0.000 0.421 190 S N -0.463 115.316 115.700 0.132 0.000 2.681 190 S HA 0.781 5.256 4.470 0.009 0.000 0.270 190 S C 0.095 174.743 174.600 0.080 0.000 1.209 190 S CA -0.478 57.790 58.200 0.113 0.000 0.988 190 S CB 1.515 64.812 63.200 0.162 0.000 1.006 190 S HN 0.717 nan 8.310 nan 0.000 0.558 191 c N -0.624 118.030 118.600 0.090 0.000 3.293 191 c HA 0.509 5.085 4.570 0.009 0.000 0.362 191 c C -1.405 172.770 174.090 0.143 0.000 1.539 191 c CA -0.517 55.868 56.329 0.094 0.000 1.201 191 c CB 0.821 43.375 42.510 0.073 0.000 1.770 191 c HN 0.982 nan 8.230 nan 0.000 0.440 192 Q N 0.744 120.643 119.800 0.165 0.000 2.269 192 Q HA 0.412 4.758 4.340 0.009 0.000 0.300 192 Q C 0.929 177.123 176.000 0.323 0.000 1.070 192 Q CA 2.147 58.088 55.803 0.229 0.000 0.957 192 Q CB 0.141 29.026 28.738 0.244 0.000 1.131 192 Q HN 1.499 nan 8.270 nan 0.000 0.377 193 G N 2.685 111.658 108.800 0.288 0.000 2.231 193 G HA2 -0.194 3.772 3.960 0.009 0.000 0.206 193 G HA3 -0.194 3.772 3.960 0.009 0.000 0.206 193 G C 0.443 175.554 174.900 0.352 0.000 0.996 193 G CA 0.087 45.393 45.100 0.343 0.000 0.645 193 G HN 0.604 nan 8.290 nan 0.000 0.498 194 D N 0.859 121.408 120.400 0.248 0.000 2.366 194 D HA 0.222 4.867 4.640 0.009 0.000 0.205 194 D C 1.374 177.765 176.300 0.151 0.000 1.022 194 D CA 0.606 54.724 54.000 0.197 0.000 0.868 194 D CB 0.178 41.067 40.800 0.148 0.000 0.953 194 D HN 0.299 nan 8.370 nan 0.000 0.514 195 S N -0.428 115.359 115.700 0.145 0.000 2.599 195 S HA 0.224 4.699 4.470 0.009 0.000 0.303 195 S C 1.551 176.159 174.600 0.013 0.000 1.267 195 S CA 1.087 59.354 58.200 0.112 0.000 1.055 195 S CB 0.592 63.920 63.200 0.213 0.000 0.790 195 S HN 0.510 nan 8.310 nan 0.000 0.500 196 G N 2.434 111.225 108.800 -0.015 0.000 2.253 196 G HA2 -0.208 3.757 3.960 0.009 0.000 0.251 196 G HA3 -0.208 3.757 3.960 0.009 0.000 0.251 196 G C 0.471 175.395 174.900 0.040 0.000 0.998 196 G CA 0.102 45.181 45.100 -0.033 0.000 0.621 196 G HN 1.165 nan 8.290 nan 0.000 0.524 197 G N 1.061 109.909 108.800 0.079 0.000 2.636 197 G HA2 0.526 4.492 3.960 0.009 0.000 0.246 197 G HA3 0.526 4.492 3.960 0.009 0.000 0.246 197 G C -1.717 173.257 174.900 0.123 0.000 1.216 197 G CA -0.033 45.128 45.100 0.102 0.000 0.854 197 G HN 0.390 nan 8.290 nan 0.000 0.572 198 P HA 0.283 nan 4.420 nan 0.000 0.284 198 P C -0.775 176.592 177.300 0.111 0.000 1.253 198 P CA -0.347 62.846 63.100 0.155 0.000 0.800 198 P CB 1.810 33.683 31.700 0.287 0.000 0.961 199 V N 4.063 124.023 119.914 0.077 0.000 2.325 199 V HA 0.178 4.303 4.120 0.009 0.000 0.280 199 V C 0.205 176.311 176.094 0.020 0.000 1.016 199 V CA -0.636 61.668 62.300 0.008 0.000 0.818 199 V CB 1.722 33.513 31.823 -0.053 0.000 1.019 199 V HN 0.275 nan 8.190 nan 0.000 0.434 200 V N 4.068 123.987 119.914 0.009 0.000 2.398 200 V HA 0.455 4.580 4.120 0.009 0.000 0.286 200 V C -0.116 175.957 176.094 -0.035 0.000 1.026 200 V CA -0.330 61.948 62.300 -0.037 0.000 0.868 200 V CB 1.627 33.405 31.823 -0.075 0.000 0.982 200 V HN 0.950 nan 8.190 nan 0.000 0.443 201 c N 2.708 121.274 118.600 -0.057 0.000 2.369 201 c HA 0.543 5.118 4.570 0.009 0.000 0.322 201 c C 0.930 174.987 174.090 -0.055 0.000 1.258 201 c CA -0.828 55.467 56.329 -0.057 0.000 1.487 201 c CB 0.463 42.921 42.510 -0.087 0.000 2.165 201 c HN 1.002 nan 8.230 nan 0.000 0.483 202 S N 1.496 117.173 115.700 -0.038 0.000 3.559 202 S HA -0.108 4.367 4.470 0.009 0.000 0.369 202 S C 1.236 175.812 174.600 -0.040 0.000 0.987 202 S CA 1.550 59.730 58.200 -0.033 0.000 1.187 202 S CB -1.453 61.726 63.200 -0.036 0.000 0.914 202 S HN 2.411 nan 8.310 nan 0.000 0.480 203 G N -0.751 108.021 108.800 -0.046 0.000 2.155 203 G HA2 -0.330 3.635 3.960 0.009 0.000 0.257 203 G HA3 -0.330 3.635 3.960 0.009 0.000 0.257 203 G C 0.051 174.890 174.900 -0.101 0.000 0.983 203 G CA 0.993 46.053 45.100 -0.067 0.000 0.676 203 G HN 0.567 nan 8.290 nan 0.000 0.528 210 Q N 2.518 122.336 119.800 0.029 0.000 2.350 210 Q HA 0.532 4.877 4.340 0.009 0.000 0.225 210 Q C 0.567 176.727 176.000 0.267 0.000 0.878 210 Q CA 0.773 56.613 55.803 0.061 0.000 0.935 210 Q CB 2.015 30.705 28.738 -0.079 0.000 1.099 210 Q HN 0.768 nan 8.270 nan 0.000 0.527 211 G N 0.187 109.157 108.800 0.283 0.000 2.695 211 G HA2 0.686 4.651 3.960 0.009 0.000 0.290 211 G HA3 0.686 4.651 3.960 0.009 0.000 0.290 211 G C -1.428 173.593 174.900 0.201 0.000 1.410 211 G CA -0.561 44.754 45.100 0.358 0.000 0.844 211 G HN 0.015 nan 8.290 nan 0.000 0.478 212 I N 0.677 121.361 120.570 0.190 0.000 2.499 212 I HA 0.267 4.442 4.170 0.009 0.000 0.288 212 I C 0.008 176.246 176.117 0.203 0.000 1.048 212 I CA -1.045 60.347 61.300 0.153 0.000 1.062 212 I CB 2.345 40.387 38.000 0.070 0.000 1.238 212 I HN 0.170 nan 8.210 nan 0.000 0.426 213 V N 4.915 124.962 119.914 0.221 0.000 2.617 213 V HA 0.007 4.132 4.120 0.009 0.000 0.304 213 V C 0.758 176.855 176.094 0.005 0.000 1.040 213 V CA 0.806 63.169 62.300 0.107 0.000 1.149 213 V CB 1.016 32.924 31.823 0.142 0.000 0.914 213 V HN 0.984 nan 8.190 nan 0.000 0.487 214 S N 4.307 119.920 115.700 -0.146 0.000 3.597 214 S HA 0.370 4.846 4.470 0.009 0.000 0.206 214 S C -0.173 174.528 174.600 0.167 0.000 0.948 214 S CA 0.066 58.345 58.200 0.133 0.000 0.863 214 S CB 0.554 63.835 63.200 0.134 0.000 1.015 214 S HN 0.884 nan 8.310 nan 0.000 0.616 215 W N 0.366 121.515 121.300 -0.252 0.000 2.940 215 W HA 0.663 5.327 4.660 0.006 0.000 0.394 215 W C -0.454 175.894 176.519 -0.285 0.000 1.155 215 W CA -0.443 56.756 57.345 -0.243 0.000 1.165 215 W CB 0.366 29.678 29.460 -0.246 0.000 1.492 215 W HN 0.749 nan 8.180 nan 0.000 0.593 216 G N 0.269 109.125 108.800 0.093 0.000 2.338 216 G HA2 0.388 4.353 3.960 0.009 0.000 0.295 216 G HA3 0.388 4.353 3.960 0.009 0.000 0.295 216 G C -1.891 173.144 174.900 0.225 0.000 1.461 216 G CA -0.652 44.392 45.100 -0.094 0.000 0.817 216 G HN 0.528 nan 8.290 nan 0.000 0.556 220 c N 0.813 119.452 118.600 0.066 0.000 3.327 220 c HA 0.779 5.354 4.570 0.009 0.000 0.192 220 c C -0.667 173.457 174.090 0.056 0.000 1.603 220 c CA -0.620 55.744 56.329 0.059 0.000 1.222 220 c CB -0.545 41.995 42.510 0.050 0.000 1.981 220 c HN 0.614 nan 8.230 nan 0.000 0.563 221 Q N 0.436 120.270 119.800 0.058 0.000 3.017 221 Q HA 0.105 4.450 4.340 0.009 0.000 0.202 221 Q C -1.020 175.002 176.000 0.037 0.000 1.020 221 Q CA -0.274 55.555 55.803 0.044 0.000 1.058 221 Q CB 0.866 29.632 28.738 0.047 0.000 2.095 221 Q HN 0.632 nan 8.270 nan 0.000 0.536 222 K N 1.383 121.798 120.400 0.026 0.000 2.472 222 K HA 0.054 4.379 4.320 0.009 0.000 0.280 222 K C 0.168 176.765 176.600 -0.004 0.000 1.028 222 K CA 0.965 57.263 56.287 0.019 0.000 1.045 222 K CB 0.039 32.547 32.500 0.013 0.000 0.902 222 K HN 0.679 nan 8.250 nan 0.000 0.478 223 N N 1.812 120.505 118.700 -0.012 0.000 2.828 223 N HA -0.153 4.592 4.740 0.009 0.000 0.248 223 N C -1.398 174.028 175.510 -0.140 0.000 1.044 223 N CA 1.070 54.084 53.050 -0.061 0.000 0.851 223 N CB -0.228 38.220 38.487 -0.065 0.000 1.136 223 N HN 0.479 nan 8.380 nan 0.000 0.572 224 K N -0.137 120.215 120.400 -0.080 0.000 2.842 224 K HA 0.315 4.641 4.320 0.009 0.000 0.176 224 K C -2.571 174.077 176.600 0.079 0.000 1.080 224 K CA -1.280 54.959 56.287 -0.080 0.000 0.954 224 K CB 1.389 33.904 32.500 0.024 0.000 1.203 224 K HN 0.190 nan 8.250 nan 0.000 0.611 225 P HA 0.117 nan 4.420 nan 0.000 0.277 225 P C 0.368 177.714 177.300 0.076 0.000 1.271 225 P CA -0.231 62.931 63.100 0.104 0.000 0.795 225 P CB 0.870 32.619 31.700 0.083 0.000 1.101 226 G N -0.612 108.198 108.800 0.017 0.000 2.467 226 G HA2 0.432 4.398 3.960 0.009 0.000 0.257 226 G HA3 0.432 4.398 3.960 0.009 0.000 0.257 226 G C -0.639 173.961 174.900 -0.499 0.000 1.227 226 G CA -0.391 44.556 45.100 -0.255 0.000 0.835 226 G HN 0.328 nan 8.290 nan 0.000 0.556 227 V N 1.916 121.202 119.914 -1.046 0.000 2.459 227 V HA 0.465 4.590 4.120 0.009 0.000 0.295 227 V C -0.944 174.427 176.094 -1.205 0.000 1.029 227 V CA -0.647 60.994 62.300 -1.099 0.000 0.874 227 V CB 0.817 31.569 31.823 -1.784 0.000 0.985 227 V HN 0.637 nan 8.190 nan 0.000 0.438 228 Y N 0.756 120.637 120.300 -0.698 0.000 2.524 228 Y HA 0.514 5.070 4.550 0.010 0.000 0.344 228 Y C 0.792 176.377 175.900 -0.525 0.000 1.012 228 Y CA -0.933 56.766 58.100 -0.667 0.000 1.068 228 Y CB 1.797 39.629 38.460 -1.047 0.000 1.249 228 Y HN 0.511 nan 8.280 nan 0.000 0.468 229 T N 2.191 116.695 114.554 -0.083 0.000 2.814 229 T HA 0.087 4.442 4.350 0.009 0.000 0.297 229 T C 0.007 174.842 174.700 0.226 0.000 0.956 229 T CA -0.566 61.569 62.100 0.058 0.000 1.123 229 T CB 0.111 68.989 68.868 0.016 0.000 0.902 229 T HN 0.365 nan 8.240 nan 0.000 0.528 230 K N 3.983 124.612 120.400 0.381 0.000 2.167 230 K HA 0.174 4.500 4.320 0.009 0.000 0.275 230 K C 1.104 177.978 176.600 0.457 0.000 1.103 230 K CA -0.302 56.294 56.287 0.515 0.000 0.963 230 K CB -0.183 32.561 32.500 0.408 0.000 1.243 230 K HN 0.389 nan 8.250 nan 0.000 0.407 231 V N 3.341 123.492 119.914 0.394 0.000 2.392 231 V HA -0.366 3.760 4.120 0.009 0.000 0.249 231 V C 2.324 178.587 176.094 0.282 0.000 1.059 231 V CA 1.983 64.493 62.300 0.350 0.000 1.051 231 V CB -0.896 31.062 31.823 0.225 0.000 0.658 231 V HN 1.015 nan 8.190 nan 0.000 0.455 232 c N 0.399 119.098 118.600 0.164 0.000 2.409 232 c HA -0.114 4.461 4.570 0.009 0.000 0.284 232 c C 2.244 176.359 174.090 0.041 0.000 1.354 232 c CA 0.760 57.136 56.329 0.080 0.000 1.787 232 c CB -1.706 40.817 42.510 0.022 0.000 1.900 232 c HN 0.582 nan 8.230 nan 0.000 0.520 233 N N 0.003 118.699 118.700 -0.006 0.000 2.494 233 N HA 0.054 4.799 4.740 0.009 0.000 0.182 233 N C 0.677 175.965 175.510 -0.370 0.000 1.076 233 N CA 0.943 53.848 53.050 -0.242 0.000 0.908 233 N CB -0.337 37.871 38.487 -0.465 0.000 0.967 233 N HN 0.784 nan 8.380 nan 0.000 0.449 234 Y N -1.173 119.191 120.300 0.106 0.000 2.557 234 Y HA 0.254 4.809 4.550 0.009 0.000 0.247 234 Y C 1.775 177.806 175.900 0.220 0.000 1.164 234 Y CA -0.274 57.940 58.100 0.189 0.000 1.218 234 Y CB 0.248 38.836 38.460 0.213 0.000 1.210 234 Y HN -0.211 nan 8.280 nan 0.000 0.529 235 V N -0.685 119.366 119.914 0.230 0.000 2.392 235 V HA -0.309 3.816 4.120 0.009 0.000 0.249 235 V C 2.052 178.216 176.094 0.116 0.000 1.059 235 V CA 2.442 64.831 62.300 0.148 0.000 1.051 235 V CB -0.638 31.232 31.823 0.079 0.000 0.658 235 V HN 0.384 nan 8.190 nan 0.000 0.455 236 S N -1.400 114.376 115.700 0.127 0.000 2.345 236 S HA -0.242 4.233 4.470 0.009 0.000 0.220 236 S C 1.500 176.179 174.600 0.131 0.000 1.031 236 S CA 1.666 59.923 58.200 0.097 0.000 0.996 236 S CB -0.524 62.731 63.200 0.092 0.000 0.882 236 S HN 0.779 nan 8.310 nan 0.000 0.445 237 W N 2.604 123.945 121.300 0.068 0.000 2.318 237 W HA -0.145 4.520 4.660 0.009 0.000 0.313 237 W C 1.722 178.256 176.519 0.024 0.000 1.221 237 W CA 1.199 58.592 57.345 0.081 0.000 1.266 237 W CB -0.628 28.963 29.460 0.218 0.000 1.150 237 W HN 0.198 nan 8.180 nan 0.000 0.496 238 I N 0.664 121.239 120.570 0.008 0.000 2.163 238 I HA -0.375 3.801 4.170 0.009 0.000 0.243 238 I C 2.420 178.313 176.117 -0.374 0.000 1.085 238 I CA 1.920 63.056 61.300 -0.275 0.000 1.347 238 I CB -0.688 37.290 38.000 -0.037 0.000 1.044 238 I HN -0.026 nan 8.210 nan 0.000 0.408 239 K N 0.133 120.408 120.400 -0.209 0.000 2.057 239 K HA -0.209 4.116 4.320 0.009 0.000 0.206 239 K C 2.220 178.669 176.600 -0.250 0.000 1.050 239 K CA 1.278 57.438 56.287 -0.212 0.000 0.935 239 K CB -0.109 32.326 32.500 -0.108 0.000 0.715 239 K HN 0.154 nan 8.250 nan 0.000 0.439 240 Q N 0.042 119.709 119.800 -0.221 0.000 2.050 240 Q HA -0.096 4.249 4.340 0.009 0.000 0.202 240 Q C 2.062 177.878 176.000 -0.306 0.000 0.980 240 Q CA 1.887 57.570 55.803 -0.200 0.000 0.840 240 Q CB -0.488 28.182 28.738 -0.113 0.000 0.898 240 Q HN 0.257 nan 8.270 nan 0.000 0.424 241 T N 0.562 114.806 114.554 -0.516 0.000 2.737 241 T HA -0.067 4.289 4.350 0.009 0.000 0.265 241 T C 1.811 176.140 174.700 -0.619 0.000 1.038 241 T CA 1.074 62.814 62.100 -0.599 0.000 1.144 241 T CB -0.250 68.029 68.868 -0.982 0.000 0.866 241 T HN 0.176 nan 8.240 nan 0.000 0.434 242 I N 1.343 121.420 120.570 -0.821 0.000 2.179 242 I HA -0.194 3.981 4.170 0.009 0.000 0.242 242 I C 2.903 178.750 176.117 -0.450 0.000 1.088 242 I CA 1.216 61.887 61.300 -1.048 0.000 1.357 242 I CB -0.441 36.941 38.000 -1.030 0.000 1.051 242 I HN 0.204 nan 8.210 nan 0.000 0.409 243 A N -0.391 122.246 122.820 -0.304 0.000 2.015 243 A HA -0.125 4.201 4.320 0.009 0.000 0.219 243 A C 2.242 179.772 177.584 -0.089 0.000 1.163 243 A CA 1.725 53.673 52.037 -0.149 0.000 0.646 243 A CB -0.395 18.530 19.000 -0.124 0.000 0.806 243 A HN 0.396 nan 8.150 nan 0.000 0.448 244 S N 0.043 115.675 115.700 -0.114 0.000 2.577 244 S HA 0.174 4.649 4.470 0.009 0.000 0.219 244 S C 0.418 175.019 174.600 0.002 0.000 0.962 244 S CA -0.422 57.746 58.200 -0.053 0.000 0.921 244 S CB -0.168 62.993 63.200 -0.066 0.000 0.789 244 S HN 0.596 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.731 118.700 0.051 0.000 1.763 245 N HA 0.000 4.745 4.740 0.009 0.000 0.220 245 N CA 0.000 53.166 53.050 0.193 0.000 0.885 245 N CB 0.000 38.678 38.487 0.318 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667