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 1g3e_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.312 61.300 0.020 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 17 V N 3.986 123.917 119.914 0.028 0.000 2.435 17 V HA 0.710 4.830 4.120 0.000 0.000 0.290 17 V C 1.097 177.200 176.094 0.016 0.000 1.030 17 V CA 0.462 62.773 62.300 0.018 0.000 0.881 17 V CB 1.399 33.236 31.823 0.025 0.000 0.983 17 V HN 1.141 nan 8.190 nan 0.000 0.445 18 G N 3.506 112.308 108.800 0.004 0.000 2.160 18 G HA2 -0.149 3.811 3.960 0.000 0.000 0.251 18 G HA3 -0.149 3.811 3.960 0.000 0.000 0.251 18 G C 0.468 175.380 174.900 0.020 0.000 1.008 18 G CA 0.271 45.370 45.100 -0.003 0.000 0.724 18 G HN 1.300 nan 8.290 nan 0.000 0.514 19 G N -0.782 108.032 108.800 0.023 0.000 2.702 19 G HA2 0.878 4.838 3.960 0.000 0.000 0.254 19 G HA3 0.878 4.838 3.960 0.000 0.000 0.254 19 G C -0.350 174.611 174.900 0.101 0.000 1.380 19 G CA -0.393 44.730 45.100 0.038 0.000 1.042 19 G HN 1.286 nan 8.290 nan 0.000 0.557 20 Y N -3.237 117.047 120.300 -0.027 0.000 2.609 20 Y HA 0.678 5.229 4.550 0.000 0.000 0.342 20 Y C -0.143 175.734 175.900 -0.038 0.000 1.058 20 Y CA -1.454 56.629 58.100 -0.027 0.000 1.055 20 Y CB 0.564 39.010 38.460 -0.023 0.000 1.292 20 Y HN 0.402 nan 8.280 nan 0.000 0.476 21 T N 1.762 116.359 114.554 0.072 0.000 2.784 21 T HA 0.070 4.420 4.350 0.000 0.000 0.291 21 T C 0.863 175.570 174.700 0.012 0.000 0.942 21 T CA -0.172 61.920 62.100 -0.013 0.000 1.161 21 T CB 0.108 68.999 68.868 0.038 0.000 0.885 21 T HN 0.917 nan 8.240 nan 0.000 0.534 22 c N 2.746 121.254 118.600 -0.153 0.000 2.413 22 c HA 0.312 4.882 4.570 0.000 0.000 0.276 22 c C 1.692 175.794 174.090 0.019 0.000 1.236 22 c CA 0.501 56.769 56.329 -0.101 0.000 1.735 22 c CB -1.611 40.776 42.510 -0.204 0.000 2.031 22 c HN 1.232 nan 8.230 nan 0.000 0.474 23 G N -0.777 108.019 108.800 -0.006 0.000 3.055 23 G HA2 0.436 4.397 3.960 0.000 0.000 0.685 23 G HA3 0.436 4.397 3.960 0.000 0.000 0.685 23 G C -0.466 174.433 174.900 -0.002 0.000 1.212 23 G CA -0.473 44.636 45.100 0.015 0.000 0.822 23 G HN 1.080 nan 8.290 nan 0.000 0.610 24 A N 2.556 125.384 122.820 0.013 0.000 2.573 24 A HA 0.426 4.746 4.320 0.000 0.000 0.250 24 A C 1.507 179.095 177.584 0.007 0.000 1.049 24 A CA 1.222 53.270 52.037 0.019 0.000 0.767 24 A CB -0.230 18.787 19.000 0.028 0.000 0.965 24 A HN 2.036 nan 8.150 nan 0.000 0.514 25 N N 1.080 119.780 118.700 0.001 0.000 2.725 25 N HA -0.194 4.546 4.740 0.000 0.000 0.249 25 N C 0.852 176.340 175.510 -0.036 0.000 1.103 25 N CA 1.581 54.623 53.050 -0.014 0.000 0.707 25 N CB -1.788 36.703 38.487 0.006 0.000 1.043 25 N HN 1.083 nan 8.380 nan 0.000 0.553 26 T N -4.180 110.342 114.554 -0.053 0.000 3.100 26 T HA 0.228 4.579 4.350 0.000 0.000 0.253 26 T C 0.825 175.463 174.700 -0.103 0.000 1.118 26 T CA 0.350 62.422 62.100 -0.047 0.000 1.058 26 T CB 0.461 69.317 68.868 -0.018 0.000 0.953 26 T HN 0.035 nan 8.240 nan 0.000 0.515 27 V N 3.549 123.338 119.914 -0.208 0.000 2.320 27 V HA 0.294 4.414 4.120 0.000 0.000 0.257 27 V C -1.565 174.224 176.094 -0.509 0.000 0.996 27 V CA -1.689 60.331 62.300 -0.467 0.000 0.928 27 V CB 1.084 32.607 31.823 -0.501 0.000 1.169 27 V HN 0.161 nan 8.190 nan 0.000 0.475 28 P HA -0.177 nan 4.420 nan 0.000 0.221 28 P C 1.031 178.285 177.300 -0.077 0.000 1.145 28 P CA 1.466 64.491 63.100 -0.124 0.000 0.795 28 P CB 0.077 31.777 31.700 -0.001 0.000 0.775 29 Y N -1.303 119.023 120.300 0.043 0.000 2.482 29 Y HA 0.385 4.936 4.550 0.001 0.000 0.270 29 Y C 1.213 177.151 175.900 0.063 0.000 1.152 29 Y CA -1.133 56.998 58.100 0.052 0.000 1.292 29 Y CB -1.358 37.129 38.460 0.045 0.000 1.070 29 Y HN -0.134 nan 8.280 nan 0.000 0.528 30 Q N 2.764 122.452 119.800 -0.186 0.000 2.313 30 Q HA 0.420 4.760 4.340 0.000 0.000 0.266 30 Q C -0.446 175.641 176.000 0.145 0.000 0.989 30 Q CA -0.381 55.414 55.803 -0.014 0.000 0.890 30 Q CB 1.228 29.848 28.738 -0.197 0.000 1.200 30 Q HN 0.353 nan 8.270 nan 0.000 0.396 31 V N 0.823 120.861 119.914 0.206 0.000 2.960 31 V HA 0.849 4.969 4.120 0.000 0.000 0.315 31 V C -0.780 175.467 176.094 0.254 0.000 1.087 31 V CA -0.694 61.723 62.300 0.196 0.000 0.982 31 V CB 2.082 33.966 31.823 0.102 0.000 1.039 31 V HN 0.733 nan 8.190 nan 0.000 0.437 32 S N 2.960 118.710 115.700 0.084 0.000 2.478 32 S HA 0.693 5.163 4.470 0.000 0.000 0.312 32 S C -0.722 173.745 174.600 -0.221 0.000 1.094 32 S CA -0.737 57.447 58.200 -0.028 0.000 1.081 32 S CB 0.638 63.614 63.200 -0.373 0.000 1.007 32 S HN 0.802 nan 8.310 nan 0.000 0.475 33 L N 4.834 125.793 121.223 -0.441 0.000 2.276 33 L HA 0.494 4.834 4.340 0.000 0.000 0.286 33 L C 0.381 176.772 176.870 -0.798 0.000 1.061 33 L CA -0.544 53.893 54.840 -0.672 0.000 0.807 33 L CB 0.998 42.436 42.059 -1.035 0.000 1.177 33 L HN 0.724 nan 8.230 nan 0.000 0.429 38 G N 0.566 109.281 108.800 -0.142 0.000 2.176 38 G HA2 -0.081 3.879 3.960 0.000 0.000 0.232 38 G HA3 -0.081 3.879 3.960 0.000 0.000 0.232 38 G C -0.186 174.819 174.900 0.176 0.000 0.986 38 G CA 0.698 45.822 45.100 0.039 0.000 0.643 38 G HN 2.094 nan 8.290 nan 0.000 0.522 39 Y N -2.678 117.594 120.300 -0.046 0.000 2.687 39 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 39 Y C -0.591 175.302 175.900 -0.011 0.000 1.189 39 Y CA -1.500 56.573 58.100 -0.045 0.000 1.097 39 Y CB 0.075 38.507 38.460 -0.046 0.000 1.342 39 Y HN 0.483 nan 8.280 nan 0.000 0.461 40 H N 2.689 121.701 119.070 -0.097 0.000 2.767 40 H HA 0.379 4.936 4.556 0.000 0.000 0.316 40 H C -0.082 175.212 175.328 -0.057 0.000 1.059 40 H CA 0.214 56.130 56.048 -0.220 0.000 1.461 40 H CB 0.594 30.194 29.762 -0.270 0.000 1.475 40 H HN 0.664 nan 8.280 nan 0.000 0.531 41 F N 1.167 120.643 119.950 -0.790 0.000 2.834 41 F HA 0.449 4.976 4.527 0.000 0.000 0.332 41 F C -0.575 174.948 175.800 -0.462 0.000 1.056 41 F CA -0.727 56.990 58.000 -0.472 0.000 1.178 41 F CB 0.008 38.808 39.000 -0.334 0.000 1.037 41 F HN 0.466 nan 8.300 nan 0.000 0.580 42 c N 0.512 118.382 118.600 -1.217 0.000 3.312 42 c HA 0.753 5.323 4.570 0.000 0.000 0.332 42 c C 0.581 174.438 174.090 -0.388 0.000 1.340 42 c CA -0.568 55.393 56.329 -0.613 0.000 1.265 42 c CB 1.164 43.377 42.510 -0.495 0.000 1.563 42 c HN 0.702 nan 8.230 nan 0.000 0.471 43 G N -0.074 108.706 108.800 -0.033 0.000 2.552 43 G HA2 0.839 4.799 3.960 0.000 0.000 0.318 43 G HA3 0.839 4.799 3.960 0.000 0.000 0.318 43 G C -0.301 174.621 174.900 0.036 0.000 1.240 43 G CA 0.166 45.346 45.100 0.133 0.000 1.002 43 G HN 1.464 nan 8.290 nan 0.000 0.493 44 G N -1.818 107.040 108.800 0.098 0.000 2.506 44 G HA2 0.527 4.487 3.960 0.000 0.000 0.292 44 G HA3 0.527 4.487 3.960 0.000 0.000 0.292 44 G C -1.382 173.603 174.900 0.142 0.000 1.425 44 G CA -0.307 44.843 45.100 0.083 0.000 0.788 44 G HN 0.878 nan 8.290 nan 0.000 0.490 45 S N -0.675 115.114 115.700 0.148 0.000 2.521 45 S HA 0.546 5.017 4.470 0.000 0.000 0.295 45 S C -0.877 173.825 174.600 0.170 0.000 1.098 45 S CA -0.511 57.808 58.200 0.199 0.000 0.999 45 S CB 1.763 65.064 63.200 0.167 0.000 1.034 45 S HN 0.764 nan 8.310 nan 0.000 0.483 46 L N 4.842 126.183 121.223 0.196 0.000 2.313 46 L HA 0.468 4.808 4.340 0.000 0.000 0.282 46 L C 0.594 177.551 176.870 0.145 0.000 1.092 46 L CA 0.146 55.084 54.840 0.163 0.000 0.831 46 L CB 0.141 42.295 42.059 0.158 0.000 1.159 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 1.051 121.704 120.570 0.139 0.000 4.070 47 I HA 0.422 4.593 4.170 0.000 0.000 0.328 47 I C -0.211 175.967 176.117 0.101 0.000 1.298 47 I CA -0.190 61.170 61.300 0.100 0.000 1.173 47 I CB -0.131 37.918 38.000 0.081 0.000 1.051 47 I HN 0.700 nan 8.210 nan 0.000 0.409 48 N N -0.510 118.275 118.700 0.141 0.000 3.227 48 N HA 0.073 4.813 4.740 0.000 0.000 0.241 48 N C 0.391 175.985 175.510 0.141 0.000 1.480 48 N CA -0.090 53.040 53.050 0.134 0.000 0.886 48 N CB 0.616 39.189 38.487 0.143 0.000 1.406 48 N HN -0.093 nan 8.380 nan 0.000 0.514 49 S N -1.289 114.479 115.700 0.113 0.000 2.465 49 S HA -0.186 4.284 4.470 0.000 0.000 0.241 49 S C 0.646 175.284 174.600 0.063 0.000 1.000 49 S CA 1.241 59.490 58.200 0.082 0.000 0.964 49 S CB -0.513 62.724 63.200 0.062 0.000 0.763 49 S HN 0.642 nan 8.310 nan 0.000 0.512 50 Q N -1.342 118.517 119.800 0.098 0.000 2.164 50 Q HA 0.280 4.620 4.340 0.000 0.000 0.226 50 Q C -1.198 174.667 176.000 -0.226 0.000 0.813 50 Q CA -0.242 55.525 55.803 -0.059 0.000 0.978 50 Q CB 0.675 29.355 28.738 -0.097 0.000 1.149 50 Q HN 0.615 nan 8.270 nan 0.000 0.489 51 W N 0.403 121.710 121.300 0.012 0.000 2.819 51 W HA 0.568 5.229 4.660 0.001 0.000 0.337 51 W C -0.749 175.784 176.519 0.024 0.000 1.077 51 W CA -0.620 56.731 57.345 0.010 0.000 1.226 51 W CB 1.459 30.916 29.460 -0.005 0.000 1.419 51 W HN -0.354 nan 8.180 nan 0.000 0.502 52 V N 3.296 123.370 119.914 0.266 0.000 2.735 52 V HA 0.572 4.692 4.120 0.000 0.000 0.310 52 V C -0.903 175.309 176.094 0.197 0.000 1.061 52 V CA -1.205 61.204 62.300 0.181 0.000 0.913 52 V CB 1.896 33.778 31.823 0.098 0.000 1.005 52 V HN 0.326 nan 8.190 nan 0.000 0.428 53 V N 3.776 123.784 119.914 0.156 0.000 2.513 53 V HA 0.887 5.008 4.120 0.000 0.000 0.299 53 V C -0.082 176.072 176.094 0.099 0.000 1.035 53 V CA 0.515 62.900 62.300 0.141 0.000 0.889 53 V CB 1.867 33.767 31.823 0.129 0.000 0.988 53 V HN 1.056 nan 8.190 nan 0.000 0.440 54 S N 4.357 120.101 115.700 0.074 0.000 2.880 54 S HA 0.882 5.352 4.470 0.000 0.000 0.308 54 S C -0.519 174.068 174.600 -0.022 0.000 1.195 54 S CA -0.012 58.201 58.200 0.021 0.000 0.866 54 S CB 1.542 64.737 63.200 -0.007 0.000 1.254 54 S HN 1.549 nan 8.310 nan 0.000 0.571 55 A N 0.529 123.288 122.820 -0.102 0.000 2.304 55 A HA 0.763 5.083 4.320 0.000 0.000 0.301 55 A C 1.142 178.582 177.584 -0.240 0.000 1.132 55 A CA 0.152 52.082 52.037 -0.178 0.000 0.819 55 A CB 0.478 19.287 19.000 -0.319 0.000 1.094 55 A HN 1.349 nan 8.150 nan 0.000 0.492 56 A N 0.976 123.611 122.820 -0.309 0.000 1.972 56 A HA -0.142 4.178 4.320 0.000 0.000 0.219 56 A C 1.693 179.021 177.584 -0.427 0.000 1.169 56 A CA 1.713 53.439 52.037 -0.517 0.000 0.635 56 A CB -0.956 17.338 19.000 -1.175 0.000 0.810 56 A HN 1.067 nan 8.150 nan 0.000 0.446 57 H N -2.298 116.617 119.070 -0.259 0.000 2.563 57 H HA 0.026 4.582 4.556 0.000 0.000 0.272 57 H C 1.176 176.549 175.328 0.074 0.000 1.005 57 H CA 1.100 57.147 56.048 -0.002 0.000 1.171 57 H CB -0.624 29.207 29.762 0.115 0.000 1.351 57 H HN 0.397 nan 8.280 nan 0.000 0.602 58 c N 0.842 119.331 118.600 -0.186 0.000 2.697 58 c HA 0.093 4.663 4.570 0.000 0.000 0.267 58 c C 0.778 174.945 174.090 0.127 0.000 1.278 58 c CA -0.701 55.633 56.329 0.009 0.000 1.708 58 c CB -1.993 40.482 42.510 -0.058 0.000 1.860 58 c HN 0.553 nan 8.230 nan 0.000 0.589 59 Y N 4.084 124.372 120.300 -0.019 0.000 2.610 59 Y HA 0.351 4.902 4.550 0.001 0.000 0.332 59 Y C 0.477 176.353 175.900 -0.040 0.000 1.201 59 Y CA 0.549 58.643 58.100 -0.011 0.000 1.465 59 Y CB 0.116 38.559 38.460 -0.029 0.000 1.283 59 Y HN 0.478 nan 8.280 nan 0.000 0.563 60 K N 2.440 122.131 120.400 -1.181 0.000 2.685 60 K HA 0.461 4.782 4.320 0.000 0.000 0.290 60 K C -1.514 174.589 176.600 -0.830 0.000 1.018 60 K CA -0.680 55.037 56.287 -0.950 0.000 0.860 60 K CB 0.393 32.518 32.500 -0.625 0.000 1.498 60 K HN 0.611 nan 8.250 nan 0.000 0.390 61 S N -0.479 114.913 115.700 -0.514 0.000 2.652 61 S HA 0.587 5.057 4.470 0.000 0.000 0.270 61 S C 0.898 175.365 174.600 -0.222 0.000 1.243 61 S CA 0.177 58.205 58.200 -0.286 0.000 0.999 61 S CB 0.800 63.909 63.200 -0.151 0.000 0.973 61 S HN 1.733 nan 8.310 nan 0.000 0.544 62 G N 0.597 109.312 108.800 -0.142 0.000 2.272 62 G HA2 -0.204 3.757 3.960 0.000 0.000 0.280 62 G HA3 -0.204 3.757 3.960 0.000 0.000 0.280 62 G C -0.214 174.617 174.900 -0.115 0.000 1.067 62 G CA 0.041 45.071 45.100 -0.116 0.000 0.902 62 G HN 0.791 nan 8.290 nan 0.000 0.500 63 I N 0.212 120.727 120.570 -0.092 0.000 2.365 63 I HA 0.359 4.530 4.170 0.000 0.000 0.291 63 I C 0.703 176.782 176.117 -0.063 0.000 1.004 63 I CA -0.308 60.969 61.300 -0.038 0.000 1.311 63 I CB 1.478 39.482 38.000 0.008 0.000 1.401 63 I HN 0.484 nan 8.210 nan 0.000 0.491 64 Q N 6.668 126.414 119.800 -0.091 0.000 3.018 64 Q HA 0.677 5.018 4.340 0.000 0.000 0.209 64 Q C -1.103 174.798 176.000 -0.165 0.000 1.036 64 Q CA -0.821 54.905 55.803 -0.128 0.000 0.886 64 Q CB 1.819 30.452 28.738 -0.176 0.000 2.058 64 Q HN 0.555 nan 8.270 nan 0.000 0.452 65 R N 0.580 121.005 120.500 -0.125 0.000 3.321 65 R HA 0.318 4.658 4.340 0.000 0.000 0.285 65 R C -1.356 174.975 176.300 0.052 0.000 1.149 65 R CA -0.196 55.873 56.100 -0.052 0.000 1.191 65 R CB 0.542 30.661 30.300 -0.301 0.000 1.276 65 R HN 0.503 nan 8.270 nan 0.000 0.429 70 E N 0.253 120.551 120.200 0.163 0.000 2.283 70 E HA 0.440 4.791 4.350 0.000 0.000 0.271 70 E C 0.030 176.814 176.600 0.308 0.000 1.031 70 E CA -0.274 56.234 56.400 0.180 0.000 0.868 70 E CB 2.628 32.357 29.700 0.049 0.000 1.094 70 E HN 0.189 nan 8.360 nan 0.000 0.401 71 D N 1.018 121.569 120.400 0.253 0.000 3.045 71 D HA -0.042 4.599 4.640 0.000 0.000 0.196 71 D C -0.183 176.314 176.300 0.330 0.000 1.520 71 D CA -0.072 54.103 54.000 0.291 0.000 1.466 71 D CB 0.165 41.050 40.800 0.141 0.000 1.152 71 D HN 0.367 nan 8.370 nan 0.000 0.254 72 N N 0.712 119.509 118.700 0.162 0.000 2.402 72 N HA 0.150 4.890 4.740 0.000 0.000 0.252 72 N C 1.382 176.891 175.510 -0.002 0.000 1.118 72 N CA -0.097 53.015 53.050 0.104 0.000 0.945 72 N CB 0.489 39.017 38.487 0.069 0.000 1.147 72 N HN 0.307 nan 8.380 nan 0.000 0.495 73 I N 0.424 120.904 120.570 -0.149 0.000 3.334 73 I HA 0.013 4.183 4.170 0.000 0.000 0.282 73 I C 0.248 176.273 176.117 -0.153 0.000 1.313 73 I CA 0.751 61.864 61.300 -0.311 0.000 1.396 73 I CB -0.195 37.373 38.000 -0.718 0.000 1.054 73 I HN 0.490 nan 8.210 nan 0.000 0.495 74 N N 0.006 118.666 118.700 -0.067 0.000 2.205 74 N HA 0.255 4.995 4.740 0.000 0.000 0.201 74 N C -0.568 174.947 175.510 0.007 0.000 1.128 74 N CA -0.082 52.953 53.050 -0.024 0.000 0.867 74 N CB 1.354 39.837 38.487 -0.006 0.000 0.996 74 N HN 0.103 nan 8.380 nan 0.000 0.503 75 V N 1.226 121.149 119.914 0.016 0.000 2.709 75 V HA 0.281 4.401 4.120 0.000 0.000 0.308 75 V C -0.304 175.809 176.094 0.033 0.000 1.062 75 V CA -0.926 61.389 62.300 0.025 0.000 0.901 75 V CB 2.453 34.289 31.823 0.023 0.000 1.003 75 V HN -0.260 nan 8.190 nan 0.000 0.425 76 V N 4.283 124.213 119.914 0.026 0.000 2.387 76 V HA 0.201 4.322 4.120 0.000 0.000 0.260 76 V C 0.949 177.037 176.094 -0.009 0.000 1.054 76 V CA 0.264 62.565 62.300 0.001 0.000 0.967 76 V CB 0.534 32.337 31.823 -0.033 0.000 1.036 76 V HN 1.031 nan 8.190 nan 0.000 0.481 77 E N 3.491 123.689 120.200 -0.004 0.000 2.460 77 E HA 0.420 4.770 4.350 0.000 0.000 0.200 77 E C 0.942 177.535 176.600 -0.013 0.000 1.011 77 E CA 0.443 56.843 56.400 -0.001 0.000 0.912 77 E CB 0.861 30.571 29.700 0.017 0.000 0.953 77 E HN 0.917 nan 8.360 nan 0.000 0.494 78 G N 1.301 110.082 108.800 -0.031 0.000 2.576 78 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 78 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 78 G C -0.099 174.783 174.900 -0.030 0.000 1.242 78 G CA -0.425 44.651 45.100 -0.040 0.000 0.819 78 G HN 0.053 nan 8.290 nan 0.000 0.655 79 N N -1.506 117.171 118.700 -0.038 0.000 2.967 79 N HA -0.144 4.597 4.740 0.000 0.000 0.212 79 N C 0.473 175.970 175.510 -0.022 0.000 0.884 79 N CA 2.061 55.098 53.050 -0.021 0.000 1.030 79 N CB -0.852 37.636 38.487 0.003 0.000 1.018 79 N HN 0.921 nan 8.380 nan 0.000 0.596 80 E N 1.285 121.450 120.200 -0.057 0.000 2.383 80 E HA 0.339 4.689 4.350 0.000 0.000 0.264 80 E C 0.095 176.620 176.600 -0.125 0.000 1.050 80 E CA 0.444 56.809 56.400 -0.058 0.000 0.896 80 E CB 0.644 30.269 29.700 -0.126 0.000 0.982 80 E HN 0.119 nan 8.360 nan 0.000 0.424 81 Q N 1.756 121.557 119.800 0.002 0.000 2.275 81 Q HA 0.337 4.677 4.340 0.000 0.000 0.266 81 Q C -1.352 174.806 176.000 0.264 0.000 1.002 81 Q CA -0.609 55.204 55.803 0.017 0.000 0.761 81 Q CB 1.227 29.987 28.738 0.037 0.000 1.255 81 Q HN 0.369 nan 8.270 nan 0.000 0.446 82 F N 3.549 123.478 119.950 -0.034 0.000 2.385 82 F HA 0.549 5.076 4.527 0.001 0.000 0.360 82 F C 0.063 175.838 175.800 -0.041 0.000 1.122 82 F CA -1.191 56.783 58.000 -0.043 0.000 1.090 82 F CB 0.663 39.636 39.000 -0.046 0.000 1.150 82 F HN 0.342 nan 8.300 nan 0.000 0.472 83 I N 2.062 122.707 120.570 0.125 0.000 2.499 83 I HA 0.246 4.417 4.170 0.000 0.000 0.288 83 I C -0.047 176.066 176.117 -0.008 0.000 1.048 83 I CA -0.591 60.734 61.300 0.042 0.000 1.062 83 I CB 2.164 40.173 38.000 0.016 0.000 1.238 83 I HN 0.316 nan 8.210 nan 0.000 0.426 84 S N 3.652 119.341 115.700 -0.018 0.000 2.572 84 S HA 0.440 4.911 4.470 0.000 0.000 0.279 84 S C 0.306 174.869 174.600 -0.061 0.000 1.341 84 S CA -0.629 57.546 58.200 -0.042 0.000 1.043 84 S CB 1.169 64.347 63.200 -0.035 0.000 0.887 84 S HN 0.684 nan 8.310 nan 0.000 0.516 85 A N 1.914 124.694 122.820 -0.066 0.000 2.366 85 A HA 0.432 4.752 4.320 0.000 0.000 0.272 85 A C 1.244 178.781 177.584 -0.080 0.000 1.135 85 A CA -0.341 51.648 52.037 -0.081 0.000 0.804 85 A CB 0.190 19.155 19.000 -0.058 0.000 1.064 85 A HN 0.889 nan 8.150 nan 0.000 0.499 86 S N 1.660 117.292 115.700 -0.114 0.000 2.421 86 S HA 0.131 4.601 4.470 0.000 0.000 0.224 86 S C 0.519 175.077 174.600 -0.070 0.000 1.035 86 S CA 0.788 58.930 58.200 -0.096 0.000 0.953 86 S CB -0.343 62.781 63.200 -0.127 0.000 0.810 86 S HN 0.917 nan 8.310 nan 0.000 0.497 87 K N -0.183 120.166 120.400 -0.085 0.000 2.562 87 K HA 0.637 4.957 4.320 0.000 0.000 0.267 87 K C -1.745 174.867 176.600 0.021 0.000 0.938 87 K CA -0.660 55.617 56.287 -0.016 0.000 0.840 87 K CB 1.597 34.091 32.500 -0.009 0.000 1.390 87 K HN -0.078 nan 8.250 nan 0.000 0.428 88 S N 2.167 117.938 115.700 0.119 0.000 2.478 88 S HA 0.525 4.995 4.470 0.000 0.000 0.312 88 S C -0.545 174.158 174.600 0.171 0.000 1.094 88 S CA -0.800 57.512 58.200 0.186 0.000 1.081 88 S CB 0.476 63.874 63.200 0.329 0.000 1.007 88 S HN 0.503 nan 8.310 nan 0.000 0.475 89 I N 3.302 123.985 120.570 0.189 0.000 2.405 89 I HA 0.290 4.460 4.170 0.000 0.000 0.280 89 I C -0.490 175.748 176.117 0.201 0.000 1.027 89 I CA -0.686 60.721 61.300 0.178 0.000 1.161 89 I CB 1.204 39.333 38.000 0.215 0.000 1.300 89 I HN 0.249 nan 8.210 nan 0.000 0.463 90 V N 5.363 125.319 119.914 0.071 0.000 2.686 90 V HA 0.050 4.171 4.120 0.000 0.000 0.295 90 V C 0.746 176.909 176.094 0.115 0.000 1.055 90 V CA -0.386 61.928 62.300 0.025 0.000 1.050 90 V CB 0.901 32.640 31.823 -0.140 0.000 0.984 90 V HN 0.581 nan 8.190 nan 0.000 0.482 91 H N 7.063 126.099 119.070 -0.056 0.000 3.070 91 H HA 0.023 4.579 4.556 0.000 0.000 0.313 91 H C -1.701 173.592 175.328 -0.059 0.000 0.997 91 H CA -1.076 54.827 56.048 -0.241 0.000 1.438 91 H CB 1.489 30.904 29.762 -0.578 0.000 1.455 91 H HN 0.408 nan 8.280 nan 0.000 0.575 92 P HA -0.105 nan 4.420 nan 0.000 0.218 92 P C 0.750 178.124 177.300 0.123 0.000 1.146 92 P CA 1.324 64.435 63.100 0.018 0.000 0.813 92 P CB 0.384 32.065 31.700 -0.033 0.000 0.778 93 S N -2.770 113.116 115.700 0.309 0.000 2.572 93 S HA 0.086 4.556 4.470 0.000 0.000 0.228 93 S C 0.183 174.861 174.600 0.130 0.000 0.963 93 S CA -0.549 57.770 58.200 0.199 0.000 0.939 93 S CB -0.810 62.498 63.200 0.181 0.000 0.804 93 S HN 0.130 nan 8.310 nan 0.000 0.480 94 Y N 3.874 124.197 120.300 0.039 0.000 2.620 94 Y HA 0.197 4.747 4.550 0.001 0.000 0.330 94 Y C 0.139 176.020 175.900 -0.032 0.000 1.186 94 Y CA -0.418 57.661 58.100 -0.034 0.000 1.467 94 Y CB 0.188 38.637 38.460 -0.018 0.000 1.262 94 Y HN 0.055 nan 8.280 nan 0.000 0.550 95 N N 3.803 122.119 118.700 -0.641 0.000 2.479 95 N HA 0.069 4.809 4.740 0.000 0.000 0.261 95 N C 0.262 175.224 175.510 -0.915 0.000 0.979 95 N CA 0.279 52.962 53.050 -0.611 0.000 0.930 95 N CB 1.402 39.706 38.487 -0.305 0.000 1.172 95 N HN 0.796 nan 8.380 nan 0.000 0.499 96 S N 2.995 118.162 115.700 -0.889 0.000 2.474 96 S HA -0.043 4.428 4.470 0.000 0.000 0.235 96 S C 1.081 175.492 174.600 -0.315 0.000 0.997 96 S CA 0.543 58.400 58.200 -0.572 0.000 0.949 96 S CB 0.037 63.093 63.200 -0.240 0.000 0.766 96 S HN 0.540 nan 8.310 nan 0.000 0.517 97 N N 1.778 120.300 118.700 -0.297 0.000 2.290 97 N HA -0.017 4.723 4.740 0.000 0.000 0.179 97 N C 1.823 177.161 175.510 -0.286 0.000 1.016 97 N CA 1.875 54.783 53.050 -0.237 0.000 0.871 97 N CB -0.441 37.936 38.487 -0.184 0.000 0.987 97 N HN 0.805 nan 8.380 nan 0.000 0.431 98 T N -1.714 112.661 114.554 -0.298 0.000 3.014 98 T HA 0.288 4.639 4.350 0.000 0.000 0.250 98 T C 1.025 175.509 174.700 -0.360 0.000 1.060 98 T CA -0.134 61.777 62.100 -0.316 0.000 1.040 98 T CB 0.229 68.972 68.868 -0.207 0.000 0.971 98 T HN 0.135 nan 8.240 nan 0.000 0.497 99 L N 0.233 121.275 121.223 -0.302 0.000 4.291 99 L HA -0.170 4.170 4.340 0.000 0.000 0.413 99 L C 0.101 176.980 176.870 0.014 0.000 1.162 99 L CA 0.156 54.921 54.840 -0.125 0.000 0.961 99 L CB -2.324 39.576 42.059 -0.266 0.000 2.095 99 L HN 0.402 nan 8.230 nan 0.000 0.838 100 N N 1.878 120.546 118.700 -0.053 0.000 2.513 100 N HA 0.165 4.905 4.740 0.000 0.000 0.268 100 N C 0.733 176.267 175.510 0.040 0.000 1.180 100 N CA 0.537 53.594 53.050 0.011 0.000 0.948 100 N CB 0.367 38.835 38.487 -0.032 0.000 1.083 100 N HN 0.233 nan 8.380 nan 0.000 0.455 101 N N 1.025 119.747 118.700 0.035 0.000 2.783 101 N HA -0.214 4.526 4.740 0.000 0.000 0.247 101 N C -1.339 174.120 175.510 -0.086 0.000 1.089 101 N CA 0.470 53.430 53.050 -0.151 0.000 0.690 101 N CB -1.209 37.065 38.487 -0.355 0.000 0.991 101 N HN 0.664 nan 8.380 nan 0.000 0.552 102 D N 1.345 121.758 120.400 0.022 0.000 2.551 102 D HA 0.413 5.054 4.640 0.000 0.000 0.223 102 D C 0.052 176.264 176.300 -0.147 0.000 1.144 102 D CA 0.063 54.080 54.000 0.029 0.000 1.025 102 D CB -0.214 40.711 40.800 0.208 0.000 1.085 102 D HN 0.506 nan 8.370 nan 0.000 0.506 103 I N 1.868 122.279 120.570 -0.266 0.000 2.752 103 I HA 0.447 4.617 4.170 0.000 0.000 0.295 103 I C -1.841 174.222 176.117 -0.091 0.000 1.219 103 I CA -0.927 60.244 61.300 -0.215 0.000 1.030 103 I CB 1.808 39.559 38.000 -0.415 0.000 1.259 103 I HN 0.147 nan 8.210 nan 0.000 0.423 104 M N 7.660 127.280 119.600 0.033 0.000 2.421 104 M HA 0.537 5.018 4.480 0.000 0.000 0.287 104 M C -2.281 174.144 176.300 0.208 0.000 1.183 104 M CA -0.621 54.758 55.300 0.132 0.000 0.916 104 M CB 2.236 34.868 32.600 0.054 0.000 1.701 104 M HN 0.527 nan 8.290 nan 0.000 0.470 105 L N 5.077 126.468 121.223 0.280 0.000 2.317 105 L HA 0.642 4.982 4.340 0.000 0.000 0.281 105 L C -1.044 176.017 176.870 0.317 0.000 1.024 105 L CA -0.738 54.291 54.840 0.315 0.000 0.810 105 L CB 1.998 44.234 42.059 0.294 0.000 1.240 105 L HN 0.685 nan 8.230 nan 0.000 0.427 106 I N 3.082 123.817 120.570 0.275 0.000 2.436 106 I HA 0.335 4.505 4.170 0.000 0.000 0.289 106 I C -0.335 175.688 176.117 -0.156 0.000 1.010 106 I CA -0.622 60.725 61.300 0.079 0.000 1.098 106 I CB 2.093 40.118 38.000 0.041 0.000 1.266 106 I HN 0.505 nan 8.210 nan 0.000 0.434 107 K N 7.120 127.223 120.400 -0.494 0.000 2.211 107 K HA 0.561 4.882 4.320 0.000 0.000 0.275 107 K C -0.948 175.347 176.600 -0.509 0.000 1.024 107 K CA -0.574 55.102 56.287 -1.020 0.000 0.887 107 K CB 1.067 32.795 32.500 -1.287 0.000 1.084 107 K HN 0.565 nan 8.250 nan 0.000 0.463 108 L N 4.651 125.610 121.223 -0.440 0.000 2.371 108 L HA 0.147 4.487 4.340 0.000 0.000 0.272 108 L C 1.628 178.376 176.870 -0.203 0.000 1.124 108 L CA -0.141 54.558 54.840 -0.234 0.000 0.816 108 L CB 0.953 42.918 42.059 -0.156 0.000 1.129 108 L HN 0.801 nan 8.230 nan 0.000 0.448 109 K N 1.024 121.346 120.400 -0.130 0.000 2.097 109 K HA -0.062 4.258 4.320 0.000 0.000 0.206 109 K C 0.172 176.724 176.600 -0.080 0.000 1.049 109 K CA 0.949 57.178 56.287 -0.097 0.000 0.933 109 K CB 0.274 32.736 32.500 -0.064 0.000 0.717 109 K HN 0.636 nan 8.250 nan 0.000 0.442 110 S N -0.760 114.899 115.700 -0.069 0.000 2.549 110 S HA 0.554 5.024 4.470 0.000 0.000 0.280 110 S C -1.288 173.285 174.600 -0.046 0.000 1.109 110 S CA -0.871 57.301 58.200 -0.048 0.000 0.905 110 S CB 1.900 65.083 63.200 -0.027 0.000 1.081 110 S HN 0.359 nan 8.310 nan 0.000 0.477 111 A N 1.529 124.330 122.820 -0.030 0.000 2.462 111 A HA 0.634 4.954 4.320 0.000 0.000 0.243 111 A C 0.547 178.130 177.584 -0.002 0.000 1.076 111 A CA -0.091 51.937 52.037 -0.014 0.000 0.773 111 A CB -0.234 18.768 19.000 0.003 0.000 1.010 111 A HN 1.081 nan 8.150 nan 0.000 0.493 112 A N 1.976 124.802 122.820 0.009 0.000 2.322 112 A HA 0.549 4.869 4.320 0.000 0.000 0.269 112 A C 0.586 178.183 177.584 0.022 0.000 1.094 112 A CA -0.227 51.822 52.037 0.019 0.000 0.807 112 A CB 0.125 19.145 19.000 0.033 0.000 1.047 112 A HN 0.926 nan 8.150 nan 0.000 0.487 113 S N 1.494 117.205 115.700 0.019 0.000 2.400 113 S HA 0.366 4.836 4.470 0.000 0.000 0.295 113 S C -0.097 174.518 174.600 0.025 0.000 1.113 113 S CA -0.256 57.955 58.200 0.017 0.000 1.064 113 S CB -0.254 62.950 63.200 0.008 0.000 0.990 113 S HN 0.478 nan 8.310 nan 0.000 0.502 114 L N 4.726 125.966 121.223 0.030 0.000 2.380 114 L HA 0.407 4.747 4.340 0.000 0.000 0.273 114 L C 0.429 177.317 176.870 0.030 0.000 1.138 114 L CA -0.364 54.498 54.840 0.036 0.000 0.832 114 L CB 0.186 42.270 42.059 0.043 0.000 1.124 114 L HN 0.705 nan 8.230 nan 0.000 0.454 115 N N -0.804 117.916 118.700 0.032 0.000 3.522 115 N HA 0.164 4.904 4.740 0.000 0.000 0.328 115 N C 0.308 175.836 175.510 0.030 0.000 1.623 115 N CA -0.224 52.842 53.050 0.026 0.000 0.812 115 N CB 0.384 38.882 38.487 0.019 0.000 2.008 115 N HN 0.302 nan 8.380 nan 0.000 0.601 116 S N -1.192 114.523 115.700 0.025 0.000 2.453 116 S HA 0.012 4.483 4.470 0.000 0.000 0.231 116 S C 1.384 175.999 174.600 0.025 0.000 1.005 116 S CA 0.663 58.879 58.200 0.026 0.000 0.949 116 S CB -0.265 62.948 63.200 0.021 0.000 0.774 116 S HN 0.482 nan 8.310 nan 0.000 0.510 117 R N 0.204 120.717 120.500 0.022 0.000 2.265 117 R HA 0.415 4.756 4.340 0.000 0.000 0.194 117 R C -0.507 175.808 176.300 0.025 0.000 0.931 117 R CA 0.250 56.361 56.100 0.019 0.000 1.032 117 R CB 0.526 30.836 30.300 0.017 0.000 0.980 117 R HN 0.322 nan 8.270 nan 0.000 0.497 118 V N 0.616 120.551 119.914 0.036 0.000 2.419 118 V HA 0.754 4.874 4.120 0.000 0.000 0.287 118 V C -0.842 175.290 176.094 0.064 0.000 1.017 118 V CA -0.822 61.508 62.300 0.050 0.000 0.844 118 V CB 1.306 33.158 31.823 0.048 0.000 1.011 118 V HN 0.177 nan 8.190 nan 0.000 0.429 119 A N 3.479 126.352 122.820 0.089 0.000 2.556 119 A HA 0.954 5.274 4.320 0.000 0.000 0.294 119 A C -0.069 177.609 177.584 0.157 0.000 1.091 119 A CA -0.376 51.726 52.037 0.108 0.000 0.704 119 A CB 2.049 21.112 19.000 0.105 0.000 1.300 119 A HN 0.925 nan 8.150 nan 0.000 0.406 120 S N 0.049 115.826 115.700 0.129 0.000 2.652 120 S HA 0.696 5.166 4.470 0.000 0.000 0.270 120 S C -0.234 174.426 174.600 0.101 0.000 1.243 120 S CA -0.321 57.956 58.200 0.128 0.000 0.999 120 S CB 0.985 64.240 63.200 0.091 0.000 0.973 120 S HN 1.230 nan 8.310 nan 0.000 0.544 121 I N 1.009 121.597 120.570 0.029 0.000 2.493 121 I HA 0.487 4.657 4.170 0.000 0.000 0.298 121 I C -0.131 175.940 176.117 -0.078 0.000 0.998 121 I CA -0.229 60.994 61.300 -0.128 0.000 1.137 121 I CB 1.965 39.677 38.000 -0.480 0.000 1.310 121 I HN 0.794 nan 8.210 nan 0.000 0.445 122 S N 6.352 122.006 115.700 -0.078 0.000 2.580 122 S HA 0.494 4.964 4.470 0.000 0.000 0.274 122 S C -0.160 174.414 174.600 -0.043 0.000 1.329 122 S CA -0.540 57.634 58.200 -0.043 0.000 1.036 122 S CB 0.449 63.629 63.200 -0.033 0.000 0.919 122 S HN 0.466 nan 8.310 nan 0.000 0.515 123 L N 4.195 125.407 121.223 -0.018 0.000 2.395 123 L HA 0.384 4.724 4.340 0.000 0.000 0.269 123 L C -1.746 175.123 176.870 -0.002 0.000 1.133 123 L CA -1.957 52.883 54.840 -0.000 0.000 0.812 123 L CB 0.396 42.464 42.059 0.014 0.000 1.125 123 L HN 0.403 nan 8.230 nan 0.000 0.452 124 P HA 0.131 nan 4.420 nan 0.000 0.274 124 P C -0.667 176.635 177.300 0.003 0.000 1.237 124 P CA -0.312 62.788 63.100 -0.001 0.000 0.793 124 P CB 0.996 32.697 31.700 0.003 0.000 0.977 128 c N 2.073 120.651 118.600 -0.036 0.000 2.604 128 c HA 0.824 5.395 4.570 0.000 0.000 0.396 128 c C 1.459 175.495 174.090 -0.090 0.000 1.282 128 c CA 0.218 56.513 56.329 -0.058 0.000 2.292 128 c CB -0.074 42.405 42.510 -0.051 0.000 2.633 128 c HN 1.119 nan 8.230 nan 0.000 0.620 129 A N 2.591 125.324 122.820 -0.146 0.000 2.340 129 A HA 0.606 4.926 4.320 0.000 0.000 0.268 129 A C 0.475 177.951 177.584 -0.179 0.000 1.100 129 A CA -0.138 51.797 52.037 -0.170 0.000 0.803 129 A CB 0.294 19.154 19.000 -0.233 0.000 1.043 129 A HN 1.084 nan 8.150 nan 0.000 0.488 133 G N 0.436 109.188 108.800 -0.079 0.000 2.241 133 G HA2 -0.101 3.859 3.960 0.000 0.000 0.244 133 G HA3 -0.101 3.859 3.960 0.000 0.000 0.244 133 G C 0.529 175.385 174.900 -0.072 0.000 0.998 133 G CA 0.644 45.703 45.100 -0.067 0.000 0.621 133 G HN 1.747 nan 8.290 nan 0.000 0.519 134 T N 1.540 116.039 114.554 -0.092 0.000 2.888 134 T HA 0.426 4.776 4.350 0.000 0.000 0.301 134 T C 0.333 174.982 174.700 -0.085 0.000 1.001 134 T CA 0.537 62.583 62.100 -0.090 0.000 1.147 134 T CB 1.473 70.270 68.868 -0.119 0.000 0.931 134 T HN 0.438 nan 8.240 nan 0.000 0.541 135 Q N 1.844 121.610 119.800 -0.056 0.000 2.267 135 Q HA 0.423 4.763 4.340 0.000 0.000 0.255 135 Q C -0.978 175.003 176.000 -0.033 0.000 0.923 135 Q CA -0.139 55.643 55.803 -0.036 0.000 0.925 135 Q CB 0.365 29.099 28.738 -0.007 0.000 1.195 135 Q HN 0.817 nan 8.270 nan 0.000 0.417 136 c N 2.575 121.158 118.600 -0.028 0.000 3.044 136 c HA 0.695 5.266 4.570 0.000 0.000 0.315 136 c C -1.154 172.945 174.090 0.015 0.000 1.320 136 c CA -1.063 55.253 56.329 -0.022 0.000 1.582 136 c CB 1.198 43.674 42.510 -0.058 0.000 2.039 136 c HN 0.833 nan 8.230 nan 0.000 0.466 137 L N 2.085 123.326 121.223 0.029 0.000 2.305 137 L HA 0.736 5.076 4.340 0.000 0.000 0.284 137 L C -0.855 176.037 176.870 0.036 0.000 1.013 137 L CA -0.066 54.808 54.840 0.055 0.000 0.819 137 L CB 0.442 42.555 42.059 0.090 0.000 1.227 137 L HN 0.589 nan 8.230 nan 0.000 0.417 138 I N 4.166 124.745 120.570 0.014 0.000 2.474 138 I HA 0.647 4.818 4.170 0.000 0.000 0.294 138 I C -0.310 175.785 176.117 -0.035 0.000 1.005 138 I CA -0.376 60.928 61.300 0.007 0.000 1.113 138 I CB 2.022 40.032 38.000 0.016 0.000 1.289 138 I HN 0.749 nan 8.210 nan 0.000 0.436 139 S N 3.206 118.879 115.700 -0.045 0.000 2.588 139 S HA 1.006 5.476 4.470 0.000 0.000 0.275 139 S C -0.554 173.939 174.600 -0.178 0.000 1.130 139 S CA -0.736 57.364 58.200 -0.168 0.000 0.855 139 S CB 2.504 65.560 63.200 -0.240 0.000 1.116 139 S HN 1.127 nan 8.310 nan 0.000 0.472 140 G N -0.302 108.300 108.800 -0.330 0.000 2.316 140 G HA2 0.398 4.358 3.960 0.000 0.000 0.296 140 G HA3 0.398 4.358 3.960 0.000 0.000 0.296 140 G C -1.488 173.196 174.900 -0.359 0.000 1.399 140 G CA -0.802 44.130 45.100 -0.279 0.000 0.833 140 G HN 0.644 nan 8.290 nan 0.000 0.565 141 W N 1.301 122.557 121.300 -0.074 0.000 3.015 141 W HA 0.408 5.068 4.660 0.000 0.000 0.429 141 W C 1.008 177.570 176.519 0.072 0.000 0.976 141 W CA -0.169 57.091 57.345 -0.141 0.000 2.086 141 W CB 0.897 30.035 29.460 -0.537 0.000 1.125 141 W HN 0.806 nan 8.180 nan 0.000 0.721 142 G N 1.164 110.157 108.800 0.321 0.000 2.621 142 G HA2 -0.050 3.911 3.960 0.000 0.000 0.271 142 G HA3 -0.050 3.911 3.960 0.000 0.000 0.271 142 G C -0.016 175.065 174.900 0.301 0.000 1.236 142 G CA -0.430 44.909 45.100 0.398 0.000 0.958 142 G HN -0.010 nan 8.290 nan 0.000 0.512 143 N N -0.915 117.897 118.700 0.187 0.000 2.356 143 N HA 0.005 4.746 4.740 0.000 0.000 0.252 143 N C 1.496 176.978 175.510 -0.046 0.000 1.241 143 N CA 0.841 53.800 53.050 -0.153 0.000 0.861 143 N CB 0.903 39.257 38.487 -0.222 0.000 1.075 143 N HN 0.466 nan 8.380 nan 0.000 0.461 144 T N -1.172 113.336 114.554 -0.076 0.000 3.069 144 T HA 0.289 4.639 4.350 0.000 0.000 0.252 144 T C 0.115 174.794 174.700 -0.035 0.000 1.053 144 T CA 0.025 62.107 62.100 -0.031 0.000 0.964 144 T CB 0.175 69.034 68.868 -0.016 0.000 1.005 144 T HN 0.194 nan 8.240 nan 0.000 0.532 145 K N 1.063 121.427 120.400 -0.060 0.000 2.221 145 K HA 0.619 4.939 4.320 0.000 0.000 0.258 145 K C 0.943 177.526 176.600 -0.028 0.000 0.944 145 K CA -0.580 55.682 56.287 -0.042 0.000 0.823 145 K CB 1.810 34.278 32.500 -0.054 0.000 1.113 145 K HN -0.038 nan 8.250 nan 0.000 0.431 146 S N 1.158 116.852 115.700 -0.010 0.000 2.395 146 S HA -0.034 4.437 4.470 0.000 0.000 0.225 146 S C 0.536 175.137 174.600 0.002 0.000 1.027 146 S CA 0.913 59.116 58.200 0.004 0.000 0.965 146 S CB 0.083 63.289 63.200 0.011 0.000 0.812 146 S HN 0.441 nan 8.310 nan 0.000 0.482 147 S N 0.274 115.971 115.700 -0.005 0.000 2.406 147 S HA 0.641 5.112 4.470 0.000 0.000 0.224 147 S C -0.152 174.440 174.600 -0.012 0.000 1.426 147 S CA 0.161 58.359 58.200 -0.003 0.000 1.179 147 S CB -0.071 63.129 63.200 0.001 0.000 1.042 147 S HN 0.919 nan 8.310 nan 0.000 0.479 148 G N 1.937 110.726 108.800 -0.019 0.000 2.315 148 G HA2 0.142 4.103 3.960 0.000 0.000 0.296 148 G HA3 0.142 4.103 3.960 0.000 0.000 0.296 148 G C -1.096 173.765 174.900 -0.064 0.000 1.289 148 G CA -0.511 44.572 45.100 -0.030 0.000 0.996 148 G HN 0.574 nan 8.290 nan 0.000 0.487 149 T N 0.295 114.799 114.554 -0.083 0.000 2.879 149 T HA 0.701 5.051 4.350 0.000 0.000 0.290 149 T C -0.626 173.957 174.700 -0.194 0.000 0.993 149 T CA 0.200 62.193 62.100 -0.178 0.000 0.975 149 T CB 1.484 70.285 68.868 -0.112 0.000 0.981 149 T HN 1.423 nan 8.240 nan 0.000 0.439 150 S N 3.031 118.536 115.700 -0.325 0.000 2.536 150 S HA 0.447 4.917 4.470 0.000 0.000 0.246 150 S C -1.592 172.871 174.600 -0.228 0.000 1.077 150 S CA -0.610 57.477 58.200 -0.188 0.000 1.091 150 S CB 0.121 63.270 63.200 -0.085 0.000 1.148 150 S HN 0.526 nan 8.310 nan 0.000 0.447 151 Y N 4.749 125.089 120.300 0.068 0.000 2.313 151 Y HA 0.478 5.029 4.550 0.000 0.000 0.332 151 Y C -1.396 174.553 175.900 0.081 0.000 1.071 151 Y CA -1.586 56.566 58.100 0.088 0.000 1.169 151 Y CB 0.633 39.155 38.460 0.104 0.000 1.192 151 Y HN 0.474 nan 8.280 nan 0.000 0.487 152 P HA 0.161 nan 4.420 nan 0.000 0.278 152 P C -0.419 177.008 177.300 0.211 0.000 1.258 152 P CA -0.301 62.906 63.100 0.178 0.000 0.811 152 P CB 1.814 33.595 31.700 0.136 0.000 1.063 153 D N -0.537 119.961 120.400 0.163 0.000 2.201 153 D HA 0.011 4.651 4.640 0.000 0.000 0.209 153 D C 0.835 177.278 176.300 0.239 0.000 0.961 153 D CA 0.998 55.083 54.000 0.142 0.000 0.861 153 D CB 0.177 41.032 40.800 0.091 0.000 0.997 153 D HN 0.276 nan 8.370 nan 0.000 0.486 154 V N -0.221 119.830 119.914 0.228 0.000 2.837 154 V HA 0.400 4.521 4.120 0.000 0.000 0.310 154 V C 0.120 176.282 176.094 0.113 0.000 1.059 154 V CA -1.235 61.213 62.300 0.247 0.000 1.004 154 V CB 1.687 33.575 31.823 0.109 0.000 1.045 154 V HN -0.112 nan 8.190 nan 0.000 0.465 155 L N 3.207 124.375 121.223 -0.091 0.000 2.499 155 L HA 0.355 4.695 4.340 0.000 0.000 0.273 155 L C 0.245 176.850 176.870 -0.442 0.000 1.195 155 L CA 0.760 55.172 54.840 -0.713 0.000 0.882 155 L CB -0.161 41.449 42.059 -0.748 0.000 1.133 155 L HN 0.739 nan 8.230 nan 0.000 0.483 156 K N 4.021 124.135 120.400 -0.476 0.000 2.156 156 K HA 0.503 4.824 4.320 0.000 0.000 0.254 156 K C -0.998 175.344 176.600 -0.430 0.000 0.950 156 K CA -0.417 55.656 56.287 -0.356 0.000 0.849 156 K CB 1.661 34.026 32.500 -0.225 0.000 1.100 156 K HN 0.611 nan 8.250 nan 0.000 0.434 157 c N 1.752 119.993 118.600 -0.598 0.000 2.614 157 c HA 0.714 5.284 4.570 0.000 0.000 0.320 157 c C -0.962 172.773 174.090 -0.592 0.000 1.200 157 c CA -0.785 55.131 56.329 -0.689 0.000 1.700 157 c CB 1.262 43.166 42.510 -1.011 0.000 2.275 157 c HN 0.752 nan 8.230 nan 0.000 0.492 158 L N 2.844 123.936 121.223 -0.219 0.000 2.543 158 L HA 0.473 4.813 4.340 0.000 0.000 0.265 158 L C -1.167 175.787 176.870 0.139 0.000 0.945 158 L CA -0.167 54.696 54.840 0.038 0.000 0.869 158 L CB 1.215 43.307 42.059 0.056 0.000 1.294 158 L HN 0.549 nan 8.230 nan 0.000 0.405 159 K N 4.269 124.816 120.400 0.244 0.000 2.227 159 K HA 0.843 5.163 4.320 0.000 0.000 0.280 159 K C -0.818 175.924 176.600 0.236 0.000 1.041 159 K CA -0.360 56.047 56.287 0.200 0.000 0.905 159 K CB 1.774 34.391 32.500 0.194 0.000 1.068 159 K HN 0.717 nan 8.250 nan 0.000 0.470 160 A N 4.712 127.604 122.820 0.119 0.000 2.515 160 A HA 0.645 4.966 4.320 0.000 0.000 0.298 160 A C -2.745 174.777 177.584 -0.104 0.000 1.059 160 A CA -1.492 50.551 52.037 0.010 0.000 0.698 160 A CB 1.892 20.909 19.000 0.027 0.000 1.289 160 A HN 0.404 nan 8.150 nan 0.000 0.404 161 P HA 0.519 nan 4.420 nan 0.000 0.287 161 P C -0.700 176.519 177.300 -0.135 0.000 1.270 161 P CA -0.397 62.606 63.100 -0.161 0.000 0.844 161 P CB 1.134 32.730 31.700 -0.174 0.000 1.068 162 I N 2.336 122.837 120.570 -0.115 0.000 2.496 162 I HA 0.134 4.304 4.170 0.000 0.000 0.285 162 I C 0.890 176.972 176.117 -0.059 0.000 1.080 162 I CA -0.402 60.843 61.300 -0.092 0.000 1.404 162 I CB 0.240 38.090 38.000 -0.251 0.000 1.403 162 I HN 0.118 nan 8.210 nan 0.000 0.539 163 L N 5.084 126.313 121.223 0.011 0.000 2.416 163 L HA 0.331 4.671 4.340 0.000 0.000 0.262 163 L C 0.752 177.631 176.870 0.014 0.000 1.093 163 L CA -0.652 54.190 54.840 0.004 0.000 0.801 163 L CB 1.146 43.220 42.059 0.026 0.000 1.191 163 L HN 0.660 nan 8.230 nan 0.000 0.459 164 S N -1.356 114.347 115.700 0.005 0.000 2.579 164 S HA -0.059 4.411 4.470 0.000 0.000 0.275 164 S C 0.711 175.331 174.600 0.033 0.000 1.345 164 S CA -0.509 57.696 58.200 0.008 0.000 1.031 164 S CB 1.024 64.225 63.200 0.002 0.000 0.892 164 S HN 0.792 nan 8.310 nan 0.000 0.529 165 D N 1.378 121.799 120.400 0.035 0.000 2.178 165 D HA -0.167 4.473 4.640 0.000 0.000 0.201 165 D C 2.007 178.337 176.300 0.050 0.000 0.980 165 D CA 1.700 55.733 54.000 0.055 0.000 0.842 165 D CB -0.219 40.609 40.800 0.047 0.000 0.948 165 D HN 0.732 nan 8.370 nan 0.000 0.472 166 S N -0.298 115.422 115.700 0.032 0.000 2.368 166 S HA -0.095 4.375 4.470 0.000 0.000 0.224 166 S C 2.245 176.860 174.600 0.025 0.000 1.029 166 S CA 1.216 59.432 58.200 0.027 0.000 0.988 166 S CB -0.286 62.924 63.200 0.016 0.000 0.838 166 S HN 0.081 nan 8.310 nan 0.000 0.462 167 S N 0.597 116.310 115.700 0.021 0.000 2.387 167 S HA -0.064 4.406 4.470 0.000 0.000 0.226 167 S C 2.121 176.732 174.600 0.019 0.000 1.026 167 S CA 0.852 59.059 58.200 0.011 0.000 0.972 167 S CB -0.865 62.339 63.200 0.006 0.000 0.814 167 S HN 0.749 nan 8.310 nan 0.000 0.477 168 c N 2.278 120.910 118.600 0.053 0.000 2.432 168 c HA -0.017 4.553 4.570 0.000 0.000 0.277 168 c C 2.466 176.627 174.090 0.118 0.000 1.249 168 c CA 0.931 57.319 56.329 0.098 0.000 1.725 168 c CB -1.019 41.566 42.510 0.125 0.000 2.028 168 c HN 0.526 nan 8.230 nan 0.000 0.477 169 K N 0.919 121.378 120.400 0.098 0.000 2.211 169 K HA -0.087 4.233 4.320 0.000 0.000 0.203 169 K C 2.120 178.759 176.600 0.066 0.000 1.050 169 K CA 1.647 57.996 56.287 0.104 0.000 0.945 169 K CB -0.176 32.373 32.500 0.082 0.000 0.732 169 K HN 0.725 nan 8.250 nan 0.000 0.451 170 S N 0.423 116.139 115.700 0.026 0.000 2.461 170 S HA 0.020 4.490 4.470 0.000 0.000 0.228 170 S C 2.145 176.713 174.600 -0.052 0.000 1.005 170 S CA 0.604 58.802 58.200 -0.003 0.000 0.942 170 S CB 0.094 63.288 63.200 -0.010 0.000 0.776 170 S HN 0.255 nan 8.310 nan 0.000 0.514 171 A N 0.223 122.978 122.820 -0.108 0.000 1.935 171 A HA 0.304 4.624 4.320 0.000 0.000 0.214 171 A C 0.440 177.734 177.584 -0.484 0.000 1.178 171 A CA 0.428 52.267 52.037 -0.329 0.000 0.640 171 A CB -0.346 18.389 19.000 -0.441 0.000 0.825 171 A HN 0.595 nan 8.150 nan 0.000 0.447 172 Y N -0.447 119.888 120.300 0.058 0.000 2.562 172 Y HA 0.348 4.898 4.550 0.000 0.000 0.363 172 Y C -2.761 173.201 175.900 0.104 0.000 0.991 172 Y CA -3.440 54.727 58.100 0.112 0.000 1.121 172 Y CB 0.101 38.669 38.460 0.179 0.000 1.159 172 Y HN 0.098 nan 8.280 nan 0.000 0.651 173 P HA 0.032 nan 4.420 nan 0.000 0.260 173 P C 1.018 178.391 177.300 0.121 0.000 1.172 173 P CA 1.607 64.775 63.100 0.114 0.000 0.760 173 P CB 0.584 32.325 31.700 0.069 0.000 0.773 174 G N 3.285 112.146 108.800 0.102 0.000 2.166 174 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 174 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 174 G C 0.632 175.583 174.900 0.085 0.000 0.986 174 G CA 0.375 45.522 45.100 0.078 0.000 0.683 174 G HN 0.606 nan 8.290 nan 0.000 0.527 175 Q N -1.065 118.824 119.800 0.148 0.000 2.214 175 Q HA 0.349 4.689 4.340 0.000 0.000 0.229 175 Q C 0.610 176.742 176.000 0.220 0.000 0.835 175 Q CA -0.205 55.686 55.803 0.146 0.000 0.953 175 Q CB 1.138 30.000 28.738 0.205 0.000 1.131 175 Q HN 0.499 nan 8.270 nan 0.000 0.501 176 I N 2.714 123.414 120.570 0.216 0.000 2.304 176 I HA 0.167 4.337 4.170 0.000 0.000 0.291 176 I C 0.810 177.007 176.117 0.133 0.000 1.018 176 I CA 0.028 61.448 61.300 0.201 0.000 1.260 176 I CB 0.685 38.793 38.000 0.181 0.000 1.390 176 I HN 0.062 nan 8.210 nan 0.000 0.475 177 T N 1.495 116.124 114.554 0.125 0.000 2.897 177 T HA 0.239 4.589 4.350 0.000 0.000 0.278 177 T C 1.253 176.003 174.700 0.085 0.000 0.981 177 T CA -0.220 61.931 62.100 0.084 0.000 0.973 177 T CB 1.240 70.147 68.868 0.065 0.000 1.092 177 T HN 0.574 nan 8.240 nan 0.000 0.543 178 S N 0.142 115.875 115.700 0.056 0.000 2.547 178 S HA -0.057 4.413 4.470 0.000 0.000 0.235 178 S C 0.999 175.634 174.600 0.057 0.000 0.980 178 S CA 0.196 58.424 58.200 0.048 0.000 0.941 178 S CB -0.641 62.568 63.200 0.015 0.000 0.763 178 S HN 0.702 nan 8.310 nan 0.000 0.532 179 N N 0.881 119.626 118.700 0.075 0.000 2.251 179 N HA 0.381 5.121 4.740 0.000 0.000 0.217 179 N C -0.418 175.203 175.510 0.186 0.000 1.124 179 N CA 0.241 53.362 53.050 0.117 0.000 0.843 179 N CB 0.263 38.837 38.487 0.145 0.000 1.024 179 N HN 0.532 nan 8.380 nan 0.000 0.501 180 M N 0.199 119.897 119.600 0.164 0.000 2.593 180 M HA 0.494 4.975 4.480 0.000 0.000 0.290 180 M C -1.338 175.081 176.300 0.198 0.000 1.244 180 M CA -1.044 54.329 55.300 0.123 0.000 0.857 180 M CB 2.637 35.299 32.600 0.103 0.000 1.738 180 M HN -0.041 nan 8.290 nan 0.000 0.461 181 F N -1.061 118.936 119.950 0.078 0.000 2.654 181 F HA 0.809 5.336 4.527 0.000 0.000 0.308 181 F C -1.671 174.181 175.800 0.087 0.000 1.108 181 F CA -1.352 56.689 58.000 0.069 0.000 0.957 181 F CB 0.705 39.743 39.000 0.063 0.000 1.309 181 F HN 0.525 nan 8.300 nan 0.000 0.446 182 c N 2.202 121.010 118.600 0.345 0.000 2.365 182 c HA 0.946 5.516 4.570 0.000 0.000 0.349 182 c C 0.067 174.391 174.090 0.390 0.000 1.191 182 c CA -0.019 56.456 56.329 0.243 0.000 2.114 182 c CB 0.642 43.245 42.510 0.154 0.000 2.367 182 c HN 1.091 nan 8.230 nan 0.000 0.530 183 A N 2.215 125.241 122.820 0.344 0.000 2.547 183 A HA 0.625 4.946 4.320 0.000 0.000 0.279 183 A C -1.456 176.207 177.584 0.132 0.000 1.088 183 A CA -0.384 51.772 52.037 0.198 0.000 0.796 183 A CB 0.217 19.273 19.000 0.093 0.000 1.308 183 A HN 0.764 nan 8.150 nan 0.000 0.415 184 Y N 2.487 122.824 120.300 0.062 0.000 2.327 184 Y HA 0.335 4.886 4.550 0.001 0.000 0.336 184 Y C 1.324 177.242 175.900 0.031 0.000 1.035 184 Y CA -0.539 57.586 58.100 0.041 0.000 1.165 184 Y CB 1.067 39.549 38.460 0.037 0.000 1.181 184 Y HN 0.622 nan 8.280 nan 0.000 0.494 185 L N 1.655 122.955 121.223 0.130 0.000 2.291 185 L HA -0.114 4.227 4.340 0.000 0.000 0.214 185 L C 1.153 178.069 176.870 0.077 0.000 1.120 185 L CA 1.013 55.896 54.840 0.073 0.000 0.799 185 L CB -0.169 41.911 42.059 0.034 0.000 0.925 185 L HN 0.684 nan 8.230 nan 0.000 0.446 186 E N 0.382 120.647 120.200 0.110 0.000 2.427 186 E HA 0.144 4.494 4.350 0.000 0.000 0.196 186 E C 0.886 177.521 176.600 0.060 0.000 1.028 186 E CA 0.518 56.961 56.400 0.071 0.000 0.864 186 E CB -0.063 29.676 29.700 0.065 0.000 0.813 186 E HN 0.335 nan 8.360 nan 0.000 0.514 187 G N 1.864 110.717 108.800 0.090 0.000 3.445 187 G HA2 -0.257 3.704 3.960 0.000 0.000 0.680 187 G HA3 -0.257 3.704 3.960 0.000 0.000 0.680 187 G C -0.844 174.075 174.900 0.033 0.000 0.972 187 G CA -0.302 44.838 45.100 0.068 0.000 0.798 187 G HN 0.150 nan 8.290 nan 0.000 0.461 188 K N 0.464 120.864 120.400 -0.000 0.000 7.188 188 K HA 0.002 4.323 4.320 0.000 0.000 0.734 188 K C -0.428 176.272 176.600 0.166 0.000 2.514 188 K CA 1.457 57.758 56.287 0.023 0.000 1.818 188 K CB -0.211 32.183 32.500 -0.176 0.000 2.025 188 K HN 1.214 nan 8.250 nan 0.000 0.292 189 D N 0.081 120.565 120.400 0.141 0.000 2.755 189 D HA 0.269 4.909 4.640 0.000 0.000 0.277 189 D C -1.030 175.350 176.300 0.134 0.000 1.261 189 D CA 0.218 54.317 54.000 0.165 0.000 0.759 189 D CB 1.159 42.038 40.800 0.132 0.000 1.279 189 D HN 0.339 nan 8.370 nan 0.000 0.420 190 S N -0.296 115.499 115.700 0.157 0.000 2.681 190 S HA 0.787 5.257 4.470 0.000 0.000 0.270 190 S C 0.078 174.736 174.600 0.098 0.000 1.209 190 S CA -0.441 57.841 58.200 0.137 0.000 0.988 190 S CB 1.455 64.774 63.200 0.199 0.000 1.006 190 S HN 0.766 nan 8.310 nan 0.000 0.558 191 c N -0.454 118.209 118.600 0.105 0.000 3.292 191 c HA 0.450 5.020 4.570 0.000 0.000 0.369 191 c C -1.155 173.023 174.090 0.147 0.000 1.664 191 c CA -0.597 55.793 56.329 0.102 0.000 1.204 191 c CB 0.695 43.253 42.510 0.080 0.000 1.978 191 c HN 1.029 nan 8.230 nan 0.000 0.435 192 Q N 0.716 120.610 119.800 0.158 0.000 2.283 192 Q HA 0.364 4.704 4.340 0.000 0.000 0.301 192 Q C 1.081 177.273 176.000 0.320 0.000 1.063 192 Q CA 1.534 57.469 55.803 0.221 0.000 0.952 192 Q CB 0.234 29.103 28.738 0.218 0.000 1.166 192 Q HN 1.396 nan 8.270 nan 0.000 0.381 193 G N 2.667 111.657 108.800 0.318 0.000 2.258 193 G HA2 -0.229 3.731 3.960 0.000 0.000 0.233 193 G HA3 -0.229 3.731 3.960 0.000 0.000 0.233 193 G C 0.412 175.533 174.900 0.368 0.000 1.006 193 G CA 0.166 45.490 45.100 0.373 0.000 0.620 193 G HN 0.682 nan 8.290 nan 0.000 0.511 194 D N 1.106 121.674 120.400 0.279 0.000 2.354 194 D HA 0.203 4.843 4.640 0.000 0.000 0.209 194 D C 1.324 177.738 176.300 0.190 0.000 1.015 194 D CA 0.688 54.825 54.000 0.228 0.000 0.867 194 D CB 0.115 41.020 40.800 0.174 0.000 0.933 194 D HN 0.357 nan 8.370 nan 0.000 0.520 195 S N -0.272 115.545 115.700 0.195 0.000 2.599 195 S HA 0.211 4.681 4.470 0.000 0.000 0.303 195 S C 1.591 176.220 174.600 0.049 0.000 1.267 195 S CA 0.944 59.250 58.200 0.177 0.000 1.055 195 S CB 0.646 64.026 63.200 0.300 0.000 0.790 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 2.263 111.076 108.800 0.022 0.000 2.234 196 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 196 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 196 G C 0.455 175.392 174.900 0.061 0.000 0.987 196 G CA 0.082 45.175 45.100 -0.012 0.000 0.625 196 G HN 1.153 nan 8.290 nan 0.000 0.532 197 G N 0.754 109.618 108.800 0.107 0.000 2.634 197 G HA2 0.577 4.538 3.960 0.000 0.000 0.255 197 G HA3 0.577 4.538 3.960 0.000 0.000 0.255 197 G C -1.726 173.260 174.900 0.144 0.000 1.205 197 G CA -0.177 45.001 45.100 0.130 0.000 0.884 197 G HN 0.368 nan 8.290 nan 0.000 0.549 198 P HA 0.314 nan 4.420 nan 0.000 0.281 198 P C -0.851 176.516 177.300 0.110 0.000 1.249 198 P CA -0.368 62.823 63.100 0.152 0.000 0.810 198 P CB 1.855 33.706 31.700 0.251 0.000 1.008 199 V N 3.427 123.382 119.914 0.068 0.000 2.398 199 V HA 0.173 4.293 4.120 0.000 0.000 0.282 199 V C 0.108 176.209 176.094 0.011 0.000 1.014 199 V CA -0.622 61.681 62.300 0.004 0.000 0.838 199 V CB 1.785 33.574 31.823 -0.057 0.000 1.018 199 V HN 0.271 nan 8.190 nan 0.000 0.432 200 V N 3.945 123.860 119.914 0.001 0.000 2.398 200 V HA 0.476 4.596 4.120 0.000 0.000 0.286 200 V C -0.160 175.916 176.094 -0.030 0.000 1.026 200 V CA -0.329 61.944 62.300 -0.045 0.000 0.868 200 V CB 1.664 33.435 31.823 -0.087 0.000 0.982 200 V HN 0.950 nan 8.190 nan 0.000 0.443 201 c N 3.419 121.989 118.600 -0.050 0.000 2.364 201 c HA 0.550 5.121 4.570 0.000 0.000 0.324 201 c C 0.717 174.780 174.090 -0.046 0.000 1.234 201 c CA -0.607 55.693 56.329 -0.049 0.000 1.417 201 c CB 0.388 42.850 42.510 -0.080 0.000 2.101 201 c HN 1.197 nan 8.230 nan 0.000 0.466 202 S N 0.712 116.395 115.700 -0.029 0.000 3.628 202 S HA -0.084 4.387 4.470 0.000 0.000 0.373 202 S C 1.043 175.627 174.600 -0.027 0.000 0.968 202 S CA 1.089 59.275 58.200 -0.023 0.000 1.215 202 S CB -1.946 61.237 63.200 -0.029 0.000 0.912 202 S HN 2.904 nan 8.310 nan 0.000 0.495 203 G N -0.816 107.967 108.800 -0.028 0.000 2.168 203 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 203 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 203 G C 0.104 174.957 174.900 -0.078 0.000 0.977 203 G CA 0.889 45.964 45.100 -0.043 0.000 0.659 203 G HN 0.869 nan 8.290 nan 0.000 0.533 210 Q N 2.473 122.297 119.800 0.040 0.000 2.378 210 Q HA 0.512 4.853 4.340 0.000 0.000 0.216 210 Q C 0.581 176.755 176.000 0.290 0.000 0.892 210 Q CA 0.810 56.668 55.803 0.093 0.000 0.931 210 Q CB 1.834 30.555 28.738 -0.028 0.000 1.086 210 Q HN 0.781 nan 8.270 nan 0.000 0.528 211 G N 0.138 109.104 108.800 0.276 0.000 2.695 211 G HA2 0.676 4.637 3.960 0.000 0.000 0.290 211 G HA3 0.676 4.637 3.960 0.000 0.000 0.290 211 G C -1.392 173.621 174.900 0.188 0.000 1.410 211 G CA -0.576 44.714 45.100 0.316 0.000 0.844 211 G HN 0.014 nan 8.290 nan 0.000 0.478 212 I N 0.552 121.232 120.570 0.183 0.000 2.498 212 I HA 0.264 4.434 4.170 0.000 0.000 0.290 212 I C -0.055 176.203 176.117 0.235 0.000 1.032 212 I CA -1.098 60.304 61.300 0.170 0.000 1.073 212 I CB 2.427 40.488 38.000 0.102 0.000 1.251 212 I HN 0.145 nan 8.210 nan 0.000 0.426 213 V N 5.114 125.185 119.914 0.261 0.000 2.458 213 V HA -0.027 4.094 4.120 0.000 0.000 0.287 213 V C 0.820 176.967 176.094 0.088 0.000 1.009 213 V CA 0.788 63.199 62.300 0.186 0.000 1.091 213 V CB 0.696 32.641 31.823 0.202 0.000 0.960 213 V HN 0.973 nan 8.190 nan 0.000 0.476 214 S N 5.234 120.883 115.700 -0.085 0.000 3.200 214 S HA 0.356 4.826 4.470 0.000 0.000 0.209 214 S C 0.107 174.781 174.600 0.123 0.000 0.869 214 S CA 0.039 58.318 58.200 0.131 0.000 0.820 214 S CB 0.482 63.758 63.200 0.127 0.000 0.834 214 S HN 0.867 nan 8.310 nan 0.000 0.622 215 W N -0.029 121.096 121.300 -0.293 0.000 2.962 215 W HA 0.670 5.330 4.660 -0.000 0.000 0.405 215 W C -0.228 176.105 176.519 -0.310 0.000 1.121 215 W CA -0.360 56.817 57.345 -0.281 0.000 1.164 215 W CB 0.247 29.541 29.460 -0.277 0.000 1.489 215 W HN 0.640 nan 8.180 nan 0.000 0.599 216 G N 0.067 108.893 108.800 0.043 0.000 2.320 216 G HA2 0.396 4.356 3.960 0.000 0.000 0.296 216 G HA3 0.396 4.356 3.960 0.000 0.000 0.296 216 G C -2.023 172.990 174.900 0.189 0.000 1.306 216 G CA -0.095 44.928 45.100 -0.129 0.000 0.836 216 G HN 0.677 nan 8.290 nan 0.000 0.517 220 c N 0.960 119.596 118.600 0.060 0.000 3.246 220 c HA 0.781 5.351 4.570 0.000 0.000 0.204 220 c C -0.555 173.568 174.090 0.055 0.000 1.879 220 c CA -0.606 55.758 56.329 0.058 0.000 1.318 220 c CB -0.749 41.790 42.510 0.049 0.000 2.288 220 c HN 0.594 nan 8.230 nan 0.000 0.530 221 Q N 0.955 120.789 119.800 0.057 0.000 2.896 221 Q HA 0.122 4.462 4.340 0.000 0.000 0.241 221 Q C -1.090 174.934 176.000 0.040 0.000 0.999 221 Q CA -0.369 55.460 55.803 0.044 0.000 0.912 221 Q CB 1.027 29.792 28.738 0.045 0.000 2.012 221 Q HN 0.772 nan 8.270 nan 0.000 0.489 222 K N 0.626 121.043 120.400 0.028 0.000 2.355 222 K HA 0.305 4.626 4.320 0.000 0.000 0.270 222 K C -0.004 176.596 176.600 0.000 0.000 1.003 222 K CA 0.771 57.072 56.287 0.023 0.000 0.957 222 K CB 0.378 32.889 32.500 0.018 0.000 0.939 222 K HN 0.712 nan 8.250 nan 0.000 0.482 223 N N 0.410 119.105 118.700 -0.009 0.000 2.828 223 N HA -0.146 4.594 4.740 0.000 0.000 0.248 223 N C -1.161 174.275 175.510 -0.124 0.000 1.044 223 N CA 0.806 53.822 53.050 -0.056 0.000 0.851 223 N CB -0.384 38.067 38.487 -0.059 0.000 1.136 223 N HN 0.575 nan 8.380 nan 0.000 0.572 224 K N 0.135 120.495 120.400 -0.067 0.000 2.842 224 K HA 0.285 4.605 4.320 0.000 0.000 0.176 224 K C -2.468 174.175 176.600 0.071 0.000 1.080 224 K CA -1.191 55.054 56.287 -0.069 0.000 0.954 224 K CB 1.348 33.864 32.500 0.025 0.000 1.203 224 K HN 0.153 nan 8.250 nan 0.000 0.611 225 P HA 0.054 nan 4.420 nan 0.000 0.273 225 P C 0.427 177.784 177.300 0.096 0.000 1.250 225 P CA -0.146 63.020 63.100 0.111 0.000 0.793 225 P CB 0.830 32.585 31.700 0.092 0.000 1.011 226 G N -0.389 108.436 108.800 0.043 0.000 2.503 226 G HA2 0.433 4.393 3.960 0.000 0.000 0.257 226 G HA3 0.433 4.393 3.960 0.000 0.000 0.257 226 G C -0.636 173.972 174.900 -0.486 0.000 1.214 226 G CA -0.413 44.553 45.100 -0.224 0.000 0.839 226 G HN 0.347 nan 8.290 nan 0.000 0.559 227 V N 1.496 120.793 119.914 -1.028 0.000 2.513 227 V HA 0.508 4.628 4.120 0.000 0.000 0.299 227 V C -0.967 174.381 176.094 -1.245 0.000 1.035 227 V CA -0.597 61.033 62.300 -1.116 0.000 0.889 227 V CB 1.070 31.768 31.823 -1.875 0.000 0.988 227 V HN 0.654 nan 8.190 nan 0.000 0.440 228 Y N 0.506 120.385 120.300 -0.702 0.000 2.499 228 Y HA 0.479 5.029 4.550 0.000 0.000 0.347 228 Y C 0.703 176.270 175.900 -0.555 0.000 0.987 228 Y CA -0.913 56.779 58.100 -0.681 0.000 1.044 228 Y CB 1.912 39.752 38.460 -1.034 0.000 1.245 228 Y HN 0.513 nan 8.280 nan 0.000 0.461 229 T N 2.481 116.983 114.554 -0.088 0.000 2.834 229 T HA 0.058 4.408 4.350 0.000 0.000 0.298 229 T C 0.049 174.853 174.700 0.172 0.000 0.966 229 T CA -0.459 61.677 62.100 0.059 0.000 1.141 229 T CB 0.126 69.035 68.868 0.068 0.000 0.905 229 T HN 0.375 nan 8.240 nan 0.000 0.535 230 K N 4.137 124.727 120.400 0.317 0.000 2.127 230 K HA 0.177 4.497 4.320 0.000 0.000 0.261 230 K C 1.116 177.964 176.600 0.414 0.000 1.129 230 K CA -0.322 56.241 56.287 0.460 0.000 0.993 230 K CB -0.182 32.547 32.500 0.383 0.000 1.410 230 K HN 0.395 nan 8.250 nan 0.000 0.380 231 V N 3.118 123.263 119.914 0.385 0.000 2.380 231 V HA -0.376 3.745 4.120 0.000 0.000 0.251 231 V C 2.357 178.614 176.094 0.272 0.000 1.063 231 V CA 1.988 64.501 62.300 0.356 0.000 1.055 231 V CB -1.056 30.910 31.823 0.238 0.000 0.657 231 V HN 0.997 nan 8.190 nan 0.000 0.455 232 c N 0.393 119.093 118.600 0.166 0.000 2.409 232 c HA -0.101 4.470 4.570 0.000 0.000 0.284 232 c C 2.231 176.341 174.090 0.033 0.000 1.354 232 c CA 0.757 57.135 56.329 0.082 0.000 1.787 232 c CB -1.708 40.822 42.510 0.034 0.000 1.900 232 c HN 0.580 nan 8.230 nan 0.000 0.520 233 N N -0.074 118.606 118.700 -0.033 0.000 2.463 233 N HA 0.066 4.806 4.740 0.000 0.000 0.181 233 N C 0.652 175.934 175.510 -0.381 0.000 1.078 233 N CA 0.901 53.795 53.050 -0.260 0.000 0.902 233 N CB -0.331 37.877 38.487 -0.464 0.000 0.970 233 N HN 0.766 nan 8.380 nan 0.000 0.451 234 Y N -1.042 119.334 120.300 0.126 0.000 2.531 234 Y HA 0.263 4.813 4.550 0.001 0.000 0.249 234 Y C 1.772 177.815 175.900 0.237 0.000 1.168 234 Y CA -0.307 57.924 58.100 0.217 0.000 1.226 234 Y CB 0.161 38.769 38.460 0.246 0.000 1.177 234 Y HN -0.212 nan 8.280 nan 0.000 0.527 235 V N -0.742 119.313 119.914 0.234 0.000 2.287 235 V HA -0.316 3.804 4.120 0.000 0.000 0.248 235 V C 2.134 178.303 176.094 0.124 0.000 1.053 235 V CA 2.507 64.899 62.300 0.152 0.000 1.027 235 V CB -0.687 31.185 31.823 0.082 0.000 0.646 235 V HN 0.368 nan 8.190 nan 0.000 0.447 236 S N -1.659 114.117 115.700 0.127 0.000 2.383 236 S HA -0.232 4.239 4.470 0.000 0.000 0.227 236 S C 1.490 176.165 174.600 0.125 0.000 1.026 236 S CA 1.674 59.931 58.200 0.095 0.000 0.981 236 S CB -0.433 62.819 63.200 0.087 0.000 0.818 236 S HN 0.785 nan 8.310 nan 0.000 0.472 237 W N 2.314 123.655 121.300 0.069 0.000 2.381 237 W HA -0.018 4.643 4.660 0.001 0.000 0.301 237 W C 1.639 178.168 176.519 0.016 0.000 1.205 237 W CA 0.904 58.294 57.345 0.075 0.000 1.285 237 W CB -0.465 29.123 29.460 0.213 0.000 1.133 237 W HN 0.182 nan 8.180 nan 0.000 0.521 238 I N 0.819 121.391 120.570 0.005 0.000 2.179 238 I HA -0.350 3.820 4.170 0.000 0.000 0.242 238 I C 2.416 178.300 176.117 -0.387 0.000 1.088 238 I CA 1.766 62.898 61.300 -0.280 0.000 1.357 238 I CB -0.652 37.338 38.000 -0.016 0.000 1.051 238 I HN -0.068 nan 8.210 nan 0.000 0.409 239 K N 0.373 120.642 120.400 -0.218 0.000 2.057 239 K HA -0.211 4.110 4.320 0.000 0.000 0.207 239 K C 2.171 178.614 176.600 -0.262 0.000 1.049 239 K CA 1.386 57.540 56.287 -0.221 0.000 0.931 239 K CB -0.178 32.253 32.500 -0.115 0.000 0.714 239 K HN 0.402 nan 8.250 nan 0.000 0.440 240 Q N -0.194 119.461 119.800 -0.242 0.000 2.167 240 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 240 Q C 1.917 177.720 176.000 -0.328 0.000 0.970 240 Q CA 1.464 57.132 55.803 -0.226 0.000 0.855 240 Q CB 0.089 28.740 28.738 -0.146 0.000 0.911 240 Q HN 0.301 nan 8.270 nan 0.000 0.438 241 T N 0.964 115.193 114.554 -0.542 0.000 2.812 241 T HA -0.028 4.322 4.350 0.000 0.000 0.264 241 T C 1.846 176.210 174.700 -0.560 0.000 1.042 241 T CA 0.685 62.421 62.100 -0.608 0.000 1.140 241 T CB -0.054 68.201 68.868 -1.022 0.000 0.870 241 T HN 0.185 nan 8.240 nan 0.000 0.445 242 I N 1.450 121.578 120.570 -0.737 0.000 2.226 242 I HA -0.156 4.014 4.170 0.000 0.000 0.245 242 I C 2.866 178.742 176.117 -0.402 0.000 1.100 242 I CA 1.001 61.746 61.300 -0.925 0.000 1.374 242 I CB -0.399 36.959 38.000 -1.070 0.000 1.057 242 I HN 0.191 nan 8.210 nan 0.000 0.413 243 A N 0.385 123.030 122.820 -0.291 0.000 2.019 243 A HA -0.164 4.156 4.320 0.000 0.000 0.219 243 A C 2.260 179.790 177.584 -0.089 0.000 1.164 243 A CA 1.894 53.842 52.037 -0.149 0.000 0.644 243 A CB -0.515 18.407 19.000 -0.130 0.000 0.805 243 A HN 0.527 nan 8.150 nan 0.000 0.449 244 S N -1.185 114.451 115.700 -0.108 0.000 2.557 244 S HA 0.217 4.688 4.470 0.000 0.000 0.223 244 S C 0.433 175.033 174.600 -0.000 0.000 0.969 244 S CA -0.615 57.554 58.200 -0.052 0.000 0.927 244 S CB -0.070 63.090 63.200 -0.067 0.000 0.806 244 S HN 0.486 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.728 118.700 0.046 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.152 53.050 0.169 0.000 0.885 245 N CB 0.000 38.666 38.487 0.299 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667