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 2gya_1_J DATA FIRST_RESID 4 DATA SEQUENCE NTLSPAEGSK KAGKRLGRGI GSGLGKTGGR GHKGQKSRSG GGVRRGFEGG DATA SEQUENCE QMPLYRRLPK FGFTSRKAAI TAEIRLSDLA KVEGGVVDLN TLKAANIIGI DATA SEQUENCE QIEFAKVILA GEVTTPVTVR GLRVTKGARA AIEAAGGKIE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 T N 2.134 116.688 114.554 0.000 0.000 3.535 5 T HA 0.390 4.740 4.350 -0.000 0.000 0.238 5 T C 0.081 174.781 174.700 0.000 0.000 0.909 5 T CA -0.150 61.950 62.100 0.000 0.000 0.928 5 T CB -1.600 67.268 68.868 0.000 0.000 1.134 5 T HN 0.291 nan 8.240 nan 0.000 0.627 6 L N -0.597 120.626 121.223 0.000 0.000 2.319 6 L HA 0.793 5.132 4.340 -0.000 0.000 0.267 6 L C 0.344 177.214 176.870 0.000 0.000 1.011 6 L CA -1.182 53.658 54.840 0.000 0.000 0.818 6 L CB 1.417 43.476 42.059 0.000 0.000 1.316 6 L HN 0.071 nan 8.230 nan 0.000 0.432 7 S N 1.352 117.052 115.700 0.000 0.000 2.589 7 S HA 0.160 4.630 4.470 -0.000 0.000 0.306 7 S C -1.889 172.711 174.600 0.000 0.000 1.221 7 S CA -0.919 57.281 58.200 0.000 0.000 1.159 7 S CB -0.840 62.360 63.200 0.000 0.000 0.990 7 S HN 0.653 nan 8.310 nan 0.000 0.514 8 P HA 0.001 nan 4.420 nan 0.000 0.259 8 P C 1.070 178.370 177.300 0.000 0.000 1.163 8 P CA 0.364 63.464 63.100 0.000 0.000 0.760 8 P CB 0.448 32.148 31.700 0.000 0.000 0.762 9 A N 2.818 125.638 122.820 0.000 0.000 2.009 9 A HA -0.208 4.112 4.320 -0.000 0.000 0.222 9 A C 0.797 178.381 177.584 0.000 0.000 1.175 9 A CA 2.014 54.051 52.037 0.000 0.000 0.651 9 A CB -0.710 18.290 19.000 0.000 0.000 0.815 9 A HN 0.677 nan 8.150 nan 0.000 0.459 10 E N -4.425 115.775 120.200 0.000 0.000 4.021 10 E HA 0.401 4.751 4.350 -0.000 0.000 0.369 10 E C -0.542 176.059 176.600 0.000 0.000 1.087 10 E CA 0.769 57.169 56.400 0.000 0.000 0.852 10 E CB -0.151 29.549 29.700 0.000 0.000 1.204 10 E HN 0.713 nan 8.360 nan 0.000 0.536 11 G N 1.984 110.785 108.800 0.000 0.000 4.574 11 G HA2 0.398 4.358 3.960 -0.000 0.000 0.236 11 G HA3 0.398 4.358 3.960 -0.000 0.000 0.236 11 G C -0.298 174.602 174.900 0.000 0.000 1.733 11 G CA 0.335 45.435 45.100 0.000 0.000 0.605 11 G HN 0.411 nan 8.290 nan 0.000 0.352 12 S N 0.256 115.956 115.700 0.000 0.000 3.609 12 S HA 0.469 4.939 4.470 -0.000 0.000 0.182 12 S C 1.702 176.303 174.600 0.000 0.000 0.942 12 S CA 0.791 58.991 58.200 0.000 0.000 1.310 12 S CB 0.499 63.700 63.200 0.000 0.000 1.020 12 S HN 0.417 nan 8.310 nan 0.000 0.841 13 K N 0.180 120.580 120.400 0.000 0.000 2.474 13 K HA 0.313 4.633 4.320 -0.000 0.000 0.202 13 K C 0.007 176.607 176.600 0.000 0.000 1.248 13 K CA -0.137 56.150 56.287 0.000 0.000 0.946 13 K CB -0.209 32.292 32.500 0.000 0.000 1.102 13 K HN 0.176 nan 8.250 nan 0.000 0.541 14 K N 2.539 122.939 120.400 0.000 0.000 3.271 14 K HA 0.171 4.491 4.320 -0.000 0.000 0.281 14 K C -0.416 176.185 176.600 0.000 0.000 1.000 14 K CA 0.014 56.301 56.287 0.000 0.000 1.087 14 K CB 0.030 32.530 32.500 0.000 0.000 1.214 14 K HN 0.270 nan 8.250 nan 0.000 0.313 15 A N 0.034 122.854 122.820 0.000 0.000 2.449 15 A HA 0.784 5.104 4.320 -0.000 0.000 0.302 15 A C 0.350 177.934 177.584 -0.000 0.000 1.048 15 A CA -0.083 51.954 52.037 -0.000 0.000 0.708 15 A CB 1.861 20.861 19.000 -0.000 0.000 1.274 15 A HN 0.361 nan 8.150 nan 0.000 0.410 16 G N 0.364 109.164 108.800 -0.000 0.000 3.358 16 G HA2 0.449 4.409 3.960 -0.000 0.000 0.106 16 G HA3 0.449 4.409 3.960 -0.000 0.000 0.106 16 G C -0.659 174.241 174.900 -0.000 0.000 1.614 16 G CA 0.486 45.586 45.100 -0.000 0.000 1.046 16 G HN 1.432 nan 8.290 nan 0.000 0.320 17 K N 0.936 121.336 120.400 -0.000 0.000 2.661 17 K HA 0.243 4.563 4.320 -0.000 0.000 0.288 17 K C -0.756 175.844 176.600 -0.000 0.000 1.133 17 K CA -0.517 55.770 56.287 -0.000 0.000 1.061 17 K CB 0.358 32.857 32.500 -0.000 0.000 1.400 17 K HN 0.611 nan 8.250 nan 0.000 0.427 18 R N 5.157 125.656 120.500 -0.000 0.000 2.486 18 R HA -0.000 4.340 4.340 -0.000 0.000 0.303 18 R C 1.202 177.501 176.300 -0.001 0.000 0.958 18 R CA -0.470 55.630 56.100 -0.000 0.000 1.077 18 R CB 0.062 30.361 30.300 -0.000 0.000 0.921 18 R HN 0.595 nan 8.270 nan 0.000 0.406 19 L N 1.721 122.944 121.223 -0.001 0.000 2.186 19 L HA -0.324 4.015 4.340 -0.000 0.000 0.221 19 L C 1.255 178.124 176.870 -0.001 0.000 1.087 19 L CA 2.927 57.766 54.840 -0.001 0.000 0.794 19 L CB -0.729 41.329 42.059 -0.001 0.000 0.893 19 L HN 0.990 nan 8.230 nan 0.000 0.442 20 G N -2.678 106.122 108.800 -0.001 0.000 3.432 20 G HA2 0.099 4.059 3.960 -0.000 0.000 0.124 20 G HA3 0.099 4.059 3.960 -0.000 0.000 0.124 20 G C -0.223 174.677 174.900 -0.001 0.000 1.237 20 G CA -0.552 44.547 45.100 -0.001 0.000 1.347 20 G HN 0.016 nan 8.290 nan 0.000 0.654 21 R N 1.145 121.645 120.500 -0.001 0.000 2.549 21 R HA 0.526 4.865 4.340 -0.000 0.000 0.267 21 R C 0.805 177.104 176.300 -0.001 0.000 1.045 21 R CA -0.409 55.691 56.100 -0.001 0.000 1.115 21 R CB 0.185 30.484 30.300 -0.001 0.000 1.121 21 R HN 0.480 nan 8.270 nan 0.000 0.543 22 G N 2.205 111.004 108.800 -0.001 0.000 2.384 22 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.289 22 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.289 22 G C 0.000 174.900 174.900 -0.001 0.000 0.823 22 G CA -0.088 45.012 45.100 -0.001 0.000 1.740 22 G HN 0.335 nan 8.290 nan 0.000 0.422 23 I N 2.816 123.385 120.570 -0.001 0.000 2.471 23 I HA 0.124 4.294 4.170 -0.000 0.000 0.294 23 I C 1.771 177.887 176.117 -0.000 0.000 1.123 23 I CA 0.297 61.596 61.300 -0.001 0.000 1.336 23 I CB 0.800 38.800 38.000 -0.001 0.000 1.430 23 I HN 0.352 nan 8.210 nan 0.000 0.533 24 G N 4.375 113.175 108.800 -0.001 0.000 2.418 24 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 24 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 24 G C 0.591 175.491 174.900 -0.000 0.000 1.158 24 G CA 0.912 46.012 45.100 -0.000 0.000 0.771 24 G HN 0.635 nan 8.290 nan 0.000 0.545 25 S N -2.226 113.474 115.700 -0.000 0.000 2.688 25 S HA 0.622 5.091 4.470 -0.000 0.000 0.275 25 S C -0.008 174.592 174.600 0.000 0.000 1.175 25 S CA -0.241 57.959 58.200 0.000 0.000 0.818 25 S CB 1.113 64.314 63.200 0.000 0.000 1.157 25 S HN 0.726 nan 8.310 nan 0.000 0.482 26 G N 0.769 109.569 108.800 0.000 0.000 2.484 26 G HA2 0.432 4.392 3.960 -0.000 0.000 0.235 26 G HA3 0.432 4.392 3.960 -0.000 0.000 0.235 26 G C 0.495 175.395 174.900 0.000 0.000 1.282 26 G CA -0.348 44.752 45.100 0.000 0.000 0.857 26 G HN 1.129 nan 8.290 nan 0.000 0.571 27 L N 1.096 122.320 121.223 0.000 0.000 2.371 27 L HA 0.513 4.853 4.340 -0.000 0.000 0.234 27 L C 1.620 178.490 176.870 0.000 0.000 1.230 27 L CA 0.052 54.892 54.840 -0.000 0.000 0.825 27 L CB -0.340 41.719 42.059 -0.000 0.000 1.157 27 L HN 1.228 nan 8.230 nan 0.000 0.565 28 G N -0.577 108.224 108.800 0.000 0.000 2.205 28 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 28 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 28 G C 0.140 175.040 174.900 0.001 0.000 0.980 28 G CA 0.610 45.711 45.100 0.001 0.000 0.632 28 G HN 1.105 nan 8.290 nan 0.000 0.533 29 K N 0.419 120.819 120.400 -0.000 0.000 2.276 29 K HA 0.736 5.056 4.320 -0.000 0.000 0.283 29 K C 0.511 177.110 176.600 -0.003 0.000 1.044 29 K CA 0.410 56.696 56.287 -0.001 0.000 0.944 29 K CB 1.854 34.353 32.500 -0.001 0.000 1.012 29 K HN 0.410 nan 8.250 nan 0.000 0.472 30 T N 0.718 115.269 114.554 -0.004 0.000 3.277 30 T HA 0.323 4.673 4.350 -0.000 0.000 0.136 30 T C -0.132 174.561 174.700 -0.012 0.000 0.874 30 T CA 0.046 62.141 62.100 -0.008 0.000 0.823 30 T CB -0.587 68.277 68.868 -0.007 0.000 1.493 30 T HN 0.641 nan 8.240 nan 0.000 0.296 31 G N 1.985 110.776 108.800 -0.015 0.000 2.457 31 G HA2 0.534 4.494 3.960 -0.000 0.000 0.316 31 G HA3 0.534 4.494 3.960 -0.000 0.000 0.316 31 G C 0.685 175.577 174.900 -0.014 0.000 1.030 31 G CA 0.101 45.187 45.100 -0.024 0.000 1.073 31 G HN 0.765 nan 8.290 nan 0.000 0.430 32 G N 2.592 111.386 108.800 -0.010 0.000 2.777 32 G HA2 0.218 4.178 3.960 -0.000 0.000 0.286 32 G HA3 0.218 4.178 3.960 -0.000 0.000 0.286 32 G C 0.908 175.811 174.900 0.004 0.000 1.283 32 G CA -0.540 44.559 45.100 -0.002 0.000 1.060 32 G HN 0.903 nan 8.290 nan 0.000 0.641 33 R N -0.027 120.478 120.500 0.009 0.000 2.756 33 R HA 0.471 4.811 4.340 -0.000 0.000 0.264 33 R C 0.680 176.995 176.300 0.024 0.000 1.026 33 R CA 0.476 56.586 56.100 0.016 0.000 1.121 33 R CB -1.129 29.179 30.300 0.014 0.000 0.999 33 R HN 2.240 nan 8.270 nan 0.000 0.449 34 G N 0.416 109.239 108.800 0.039 0.000 2.451 34 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.208 34 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.208 34 G C -1.494 173.472 174.900 0.111 0.000 1.248 34 G CA 0.224 45.361 45.100 0.062 0.000 0.989 34 G HN 1.128 nan 8.290 nan 0.000 0.559 35 H N 1.621 120.691 119.070 0.001 0.000 2.495 35 H HA 0.754 5.310 4.556 -0.000 0.000 0.348 35 H C 0.307 175.636 175.328 0.001 0.000 1.113 35 H CA 0.392 56.441 56.048 0.001 0.000 1.195 35 H CB 1.318 31.080 29.762 0.000 0.000 1.521 35 H HN 0.962 nan 8.280 nan 0.000 0.509 36 K N 2.087 122.153 120.400 -0.556 0.000 2.756 36 K HA 0.295 4.615 4.320 -0.000 0.000 0.286 36 K C 0.133 176.505 176.600 -0.379 0.000 1.029 36 K CA -0.267 55.776 56.287 -0.405 0.000 0.791 36 K CB 0.125 32.527 32.500 -0.164 0.000 1.481 36 K HN 0.735 nan 8.250 nan 0.000 0.360 37 G N 0.064 108.742 108.800 -0.204 0.000 2.632 37 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.183 37 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.183 37 G C -0.135 174.715 174.900 -0.084 0.000 1.592 37 G CA 1.501 46.525 45.100 -0.127 0.000 0.880 37 G HN 0.816 nan 8.290 nan 0.000 0.399 38 Q N -0.328 119.441 119.800 -0.051 0.000 2.443 38 Q HA -0.158 4.181 4.340 -0.000 0.000 0.362 38 Q C 0.115 176.105 176.000 -0.017 0.000 1.423 38 Q CA 1.457 57.242 55.803 -0.029 0.000 1.037 38 Q CB -1.297 27.424 28.738 -0.028 0.000 1.208 38 Q HN 0.999 nan 8.270 nan 0.000 0.334 39 K N -1.312 119.081 120.400 -0.011 0.000 4.737 39 K HA 0.327 4.647 4.320 -0.000 0.000 0.625 39 K C -1.478 175.121 176.600 -0.001 0.000 0.953 39 K CA -0.063 56.223 56.287 -0.002 0.000 0.928 39 K CB -0.334 32.169 32.500 0.004 0.000 1.786 39 K HN 0.255 nan 8.250 nan 0.000 0.822 40 S N 1.007 116.708 115.700 0.002 0.000 2.745 40 S HA 0.443 4.913 4.470 -0.000 0.000 0.283 40 S C -0.280 174.320 174.600 0.000 0.000 1.170 40 S CA -0.886 57.314 58.200 -0.000 0.000 1.119 40 S CB 0.974 64.173 63.200 -0.001 0.000 1.035 40 S HN 0.400 nan 8.310 nan 0.000 0.483 41 R N 2.183 122.683 120.500 0.001 0.000 3.016 41 R HA 0.219 4.559 4.340 -0.000 0.000 0.285 41 R C 1.270 177.570 176.300 -0.001 0.000 1.041 41 R CA 1.040 57.143 56.100 0.004 0.000 1.196 41 R CB -0.236 30.067 30.300 0.005 0.000 1.160 41 R HN 1.095 nan 8.270 nan 0.000 0.530 42 S N -1.516 114.185 115.700 0.001 0.000 3.952 42 S HA -0.180 4.290 4.470 -0.000 0.000 0.630 42 S C 0.961 175.558 174.600 -0.005 0.000 2.068 42 S CA 0.470 58.667 58.200 -0.004 0.000 3.540 42 S CB -1.729 61.464 63.200 -0.011 0.000 0.262 42 S HN 0.901 nan 8.310 nan 0.000 0.918 43 G N 2.453 111.246 108.800 -0.012 0.000 3.262 43 G HA2 0.473 4.432 3.960 -0.000 0.000 0.222 43 G HA3 0.473 4.432 3.960 -0.000 0.000 0.222 43 G C 0.607 175.499 174.900 -0.012 0.000 1.269 43 G CA 0.435 45.527 45.100 -0.013 0.000 1.032 43 G HN 1.456 nan 8.290 nan 0.000 0.502 44 G N -0.672 108.124 108.800 -0.007 0.000 2.365 44 G HA2 0.538 4.498 3.960 -0.000 0.000 0.293 44 G HA3 0.538 4.498 3.960 -0.000 0.000 0.293 44 G C 0.452 175.354 174.900 0.004 0.000 1.128 44 G CA 0.383 45.481 45.100 -0.003 0.000 0.971 44 G HN 0.614 nan 8.290 nan 0.000 0.422 45 G N 0.798 109.600 108.800 0.003 0.000 2.680 45 G HA2 0.232 4.192 3.960 -0.000 0.000 0.092 45 G HA3 0.232 4.192 3.960 -0.000 0.000 0.092 45 G C 1.418 176.321 174.900 0.006 0.000 1.097 45 G CA 1.029 46.133 45.100 0.006 0.000 1.368 45 G HN 1.349 nan 8.290 nan 0.000 0.619 46 V N -0.684 119.233 119.914 0.004 0.000 2.353 46 V HA -0.005 4.114 4.120 -0.000 0.000 0.260 46 V C 1.004 177.101 176.094 0.005 0.000 1.091 46 V CA 2.735 65.038 62.300 0.004 0.000 1.088 46 V CB -0.703 31.121 31.823 0.002 0.000 0.672 46 V HN 0.695 nan 8.190 nan 0.000 0.455 47 R N -0.449 120.054 120.500 0.004 0.000 2.680 47 R HA 0.527 4.867 4.340 -0.000 0.000 0.269 47 R C -0.202 176.102 176.300 0.007 0.000 1.026 47 R CA -0.713 55.391 56.100 0.007 0.000 0.889 47 R CB 1.336 31.640 30.300 0.006 0.000 1.241 47 R HN 0.593 nan 8.270 nan 0.000 0.463 48 R N 0.945 121.454 120.500 0.015 0.000 2.863 48 R HA 0.265 4.605 4.340 -0.000 0.000 0.273 48 R C 0.528 176.835 176.300 0.011 0.000 1.057 48 R CA 0.222 56.334 56.100 0.021 0.000 1.191 48 R CB 0.072 30.395 30.300 0.039 0.000 1.104 48 R HN 0.710 nan 8.270 nan 0.000 0.519 49 G N 1.190 109.992 108.800 0.004 0.000 2.607 49 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.215 49 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.215 49 G C 0.016 174.885 174.900 -0.052 0.000 1.275 49 G CA -0.075 44.988 45.100 -0.061 0.000 0.842 49 G HN 0.390 nan 8.290 nan 0.000 0.555 50 F N 0.669 120.617 119.950 -0.003 0.000 2.527 50 F HA 0.392 4.919 4.527 -0.000 0.000 0.316 50 F C 1.537 177.335 175.800 -0.004 0.000 1.258 50 F CA 0.607 58.604 58.000 -0.005 0.000 1.314 50 F CB 0.983 39.977 39.000 -0.009 0.000 1.200 50 F HN 0.262 nan 8.300 nan 0.000 0.577 51 E N -1.302 119.090 120.200 0.321 0.000 2.640 51 E HA 0.259 4.609 4.350 -0.000 0.000 0.197 51 E C 0.702 177.355 176.600 0.088 0.000 0.925 51 E CA 0.535 57.023 56.400 0.147 0.000 1.604 51 E CB 0.745 30.509 29.700 0.108 0.000 1.769 51 E HN 0.718 nan 8.360 nan 0.000 0.965 52 G N 0.046 108.897 108.800 0.085 0.000 2.164 52 G HA2 0.010 3.969 3.960 -0.000 0.000 0.154 52 G HA3 0.010 3.969 3.960 -0.000 0.000 0.154 52 G C 0.445 175.344 174.900 -0.003 0.000 1.014 52 G CA -0.133 44.950 45.100 -0.028 0.000 0.683 52 G HN 0.584 nan 8.290 nan 0.000 0.500 53 G N -1.417 107.426 108.800 0.072 0.000 3.253 53 G HA2 0.772 4.732 3.960 -0.000 0.000 0.175 53 G HA3 0.772 4.732 3.960 -0.000 0.000 0.175 53 G C -0.388 174.581 174.900 0.115 0.000 1.098 53 G CA 0.731 45.871 45.100 0.066 0.000 0.790 53 G HN 0.616 nan 8.290 nan 0.000 0.648 54 Q N -2.307 117.552 119.800 0.099 0.000 2.765 54 Q HA 0.208 4.547 4.340 -0.000 0.000 0.343 54 Q C 1.297 177.340 176.000 0.072 0.000 0.744 54 Q CA -0.863 55.003 55.803 0.105 0.000 0.882 54 Q CB 0.832 29.639 28.738 0.115 0.000 1.276 54 Q HN 0.268 nan 8.270 nan 0.000 0.508 55 M N 0.561 120.201 119.600 0.066 0.000 2.080 55 M HA 0.011 4.490 4.480 -0.000 0.000 0.260 55 M C -1.259 175.065 176.300 0.040 0.000 1.068 55 M CA 1.729 57.057 55.300 0.045 0.000 1.109 55 M CB -2.100 30.526 32.600 0.043 0.000 1.342 55 M HN 0.380 nan 8.290 nan 0.000 0.405 56 P HA 0.452 nan 4.420 nan 0.000 0.298 56 P C 0.280 177.625 177.300 0.074 0.000 1.334 56 P CA -0.325 62.819 63.100 0.074 0.000 0.942 56 P CB 2.254 34.002 31.700 0.080 0.000 1.162 57 L N 0.539 121.822 121.223 0.099 0.000 2.425 57 L HA 0.130 4.470 4.340 -0.000 0.000 0.215 57 L C 1.971 178.899 176.870 0.097 0.000 1.065 57 L CA 0.433 55.319 54.840 0.076 0.000 0.842 57 L CB -0.401 41.698 42.059 0.066 0.000 1.033 57 L HN 0.347 nan 8.230 nan 0.000 0.474 58 Y N 0.725 121.043 120.300 0.031 0.000 2.343 58 Y HA 0.052 4.602 4.550 -0.000 0.000 0.294 58 Y C 2.720 178.640 175.900 0.034 0.000 1.122 58 Y CA 0.951 59.071 58.100 0.033 0.000 1.173 58 Y CB 0.155 38.637 38.460 0.037 0.000 1.077 58 Y HN -0.074 nan 8.280 nan 0.000 0.542 59 R N 0.539 121.196 120.500 0.262 0.000 2.236 59 R HA -0.047 4.293 4.340 -0.000 0.000 0.208 59 R C 2.294 178.657 176.300 0.105 0.000 1.036 59 R CA 0.404 56.599 56.100 0.158 0.000 1.001 59 R CB -0.105 30.254 30.300 0.097 0.000 0.896 59 R HN 0.227 nan 8.270 nan 0.000 0.464 60 R N 0.577 121.129 120.500 0.086 0.000 2.196 60 R HA -0.139 4.201 4.340 -0.000 0.000 0.227 60 R C 0.181 176.492 176.300 0.019 0.000 1.108 60 R CA 1.889 58.013 56.100 0.040 0.000 0.884 60 R CB -0.151 30.165 30.300 0.026 0.000 0.839 60 R HN 0.280 nan 8.270 nan 0.000 0.431 61 L N 1.134 122.370 121.223 0.020 0.000 2.435 61 L HA 0.325 4.665 4.340 -0.000 0.000 0.259 61 L C -2.054 174.850 176.870 0.057 0.000 1.563 61 L CA -1.522 53.315 54.840 -0.005 0.000 0.789 61 L CB 1.653 43.660 42.059 -0.087 0.000 0.989 61 L HN 0.376 nan 8.230 nan 0.000 0.522 62 P HA 0.067 nan 4.420 nan 0.000 0.317 62 P C -0.339 177.084 177.300 0.205 0.000 1.316 62 P CA -0.355 62.820 63.100 0.126 0.000 0.744 62 P CB 0.750 32.549 31.700 0.165 0.000 1.521 63 K N 0.367 120.869 120.400 0.170 0.000 2.686 63 K HA 0.157 4.477 4.320 -0.000 0.000 0.244 63 K C 0.286 176.997 176.600 0.185 0.000 1.262 63 K CA -0.100 56.292 56.287 0.175 0.000 1.199 63 K CB -2.114 30.434 32.500 0.080 0.000 1.428 63 K HN 0.292 nan 8.250 nan 0.000 0.247 64 F N -1.130 118.858 119.950 0.063 0.000 2.682 64 F HA 0.292 4.819 4.527 -0.000 0.000 0.328 64 F C 0.925 176.790 175.800 0.109 0.000 1.207 64 F CA -0.140 57.907 58.000 0.078 0.000 1.379 64 F CB -0.019 39.029 39.000 0.079 0.000 1.100 64 F HN 0.223 nan 8.300 nan 0.000 0.621 65 G N 0.243 109.002 108.800 -0.069 0.000 3.310 65 G HA2 0.700 4.660 3.960 -0.000 0.000 0.174 65 G HA3 0.700 4.660 3.960 -0.000 0.000 0.174 65 G C -1.380 173.669 174.900 0.248 0.000 1.097 65 G CA -0.382 44.654 45.100 -0.107 0.000 0.795 65 G HN 1.193 nan 8.290 nan 0.000 0.670 66 F N -2.028 117.892 119.950 -0.050 0.000 2.900 66 F HA 0.575 5.102 4.527 -0.000 0.000 0.321 66 F C -0.459 175.342 175.800 0.002 0.000 1.160 66 F CA -0.807 57.200 58.000 0.011 0.000 0.890 66 F CB 0.885 39.889 39.000 0.006 0.000 1.334 66 F HN 0.581 nan 8.300 nan 0.000 0.459 67 T N -0.026 114.631 114.554 0.172 0.000 2.739 67 T HA 0.473 4.822 4.350 -0.000 0.000 0.298 67 T C 0.001 174.751 174.700 0.083 0.000 0.929 67 T CA -0.215 61.917 62.100 0.055 0.000 1.014 67 T CB 0.530 69.445 68.868 0.078 0.000 0.914 67 T HN 0.926 nan 8.240 nan 0.000 0.509 68 S N 3.254 118.915 115.700 -0.064 0.000 2.593 68 S HA 0.277 4.747 4.470 -0.000 0.000 0.269 68 S C 0.620 175.234 174.600 0.023 0.000 1.334 68 S CA -0.807 57.383 58.200 -0.016 0.000 1.015 68 S CB 0.232 63.359 63.200 -0.121 0.000 0.912 68 S HN 0.749 nan 8.310 nan 0.000 0.541 69 R N 1.950 122.476 120.500 0.043 0.000 2.594 69 R HA 0.167 4.507 4.340 -0.000 0.000 0.272 69 R C 0.162 176.463 176.300 0.002 0.000 1.074 69 R CA -0.714 55.402 56.100 0.027 0.000 1.105 69 R CB 0.365 30.684 30.300 0.032 0.000 1.008 69 R HN 0.592 nan 8.270 nan 0.000 0.472 70 K N 1.547 121.946 120.400 -0.001 0.000 2.489 70 K HA 0.078 4.398 4.320 -0.000 0.000 0.278 70 K C -0.454 176.134 176.600 -0.020 0.000 1.000 70 K CA 0.198 56.478 56.287 -0.011 0.000 1.012 70 K CB 0.542 33.038 32.500 -0.007 0.000 0.903 70 K HN 0.583 nan 8.250 nan 0.000 0.485 71 A N 2.354 125.156 122.820 -0.031 0.000 2.248 71 A HA 0.587 4.906 4.320 -0.000 0.000 0.316 71 A C 1.313 178.866 177.584 -0.052 0.000 1.101 71 A CA -0.117 51.892 52.037 -0.047 0.000 0.875 71 A CB 0.616 19.582 19.000 -0.057 0.000 1.207 71 A HN 0.878 nan 8.150 nan 0.000 0.504 72 A N -0.665 122.106 122.820 -0.082 0.000 2.024 72 A HA 0.131 4.451 4.320 -0.000 0.000 0.220 72 A C 0.996 178.545 177.584 -0.058 0.000 1.164 72 A CA 1.393 53.377 52.037 -0.088 0.000 0.643 72 A CB -1.034 17.854 19.000 -0.188 0.000 0.806 72 A HN 1.352 nan 8.150 nan 0.000 0.451 73 I N 0.163 120.697 120.570 -0.060 0.000 6.214 73 I HA -0.292 3.877 4.170 -0.000 0.000 0.126 73 I C 1.076 177.186 176.117 -0.012 0.000 1.821 73 I CA 0.068 61.349 61.300 -0.031 0.000 2.045 73 I CB -2.838 35.154 38.000 -0.012 0.000 3.452 73 I HN 0.659 nan 8.210 nan 0.000 0.172 74 T N -0.294 114.204 114.554 -0.094 0.000 3.353 74 T HA 0.094 4.444 4.350 -0.000 0.000 0.461 74 T C 1.181 175.901 174.700 0.034 0.000 1.032 74 T CA 0.732 62.839 62.100 0.013 0.000 1.181 74 T CB 0.118 68.938 68.868 -0.081 0.000 1.191 74 T HN 2.122 nan 8.240 nan 0.000 0.497 75 A N -0.473 122.374 122.820 0.045 0.000 2.839 75 A HA 0.019 4.339 4.320 -0.000 0.000 0.290 75 A C 0.052 177.658 177.584 0.036 0.000 1.436 75 A CA 0.883 52.937 52.037 0.029 0.000 0.731 75 A CB -2.354 16.648 19.000 0.004 0.000 1.068 75 A HN 1.191 nan 8.150 nan 0.000 0.457 76 E N 0.385 120.615 120.200 0.051 0.000 2.255 76 E HA 0.594 4.944 4.350 -0.000 0.000 0.245 76 E C -0.209 176.409 176.600 0.030 0.000 0.909 76 E CA -0.904 55.520 56.400 0.040 0.000 0.747 76 E CB 0.072 29.802 29.700 0.050 0.000 1.215 76 E HN 0.550 nan 8.360 nan 0.000 0.424 77 I N 4.094 124.676 120.570 0.020 0.000 3.136 77 I HA -0.151 4.019 4.170 -0.000 0.000 0.298 77 I C 0.589 176.714 176.117 0.012 0.000 1.232 77 I CA 1.248 62.557 61.300 0.015 0.000 1.379 77 I CB -0.063 37.943 38.000 0.009 0.000 1.411 77 I HN 0.327 nan 8.210 nan 0.000 0.532 78 R N 6.528 127.035 120.500 0.012 0.000 2.494 78 R HA 0.372 4.712 4.340 -0.000 0.000 0.284 78 R C -1.156 175.148 176.300 0.006 0.000 1.525 78 R CA -0.977 55.127 56.100 0.008 0.000 1.460 78 R CB 0.494 30.798 30.300 0.007 0.000 1.134 78 R HN 0.326 nan 8.270 nan 0.000 0.592 79 L N 0.575 121.800 121.223 0.004 0.000 2.395 79 L HA 0.306 4.645 4.340 -0.000 0.000 0.269 79 L C 1.095 177.966 176.870 0.002 0.000 1.133 79 L CA -0.350 54.492 54.840 0.003 0.000 0.812 79 L CB 0.522 42.583 42.059 0.003 0.000 1.125 79 L HN 0.339 nan 8.230 nan 0.000 0.452 80 S N -0.325 115.376 115.700 0.001 0.000 2.584 80 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 80 S C -0.358 174.242 174.600 0.000 0.000 1.346 80 S CA -0.546 57.655 58.200 0.000 0.000 1.018 80 S CB 0.161 63.361 63.200 0.001 0.000 0.899 80 S HN 0.753 nan 8.310 nan 0.000 0.542 81 D N -0.420 119.979 120.400 -0.001 0.000 10.890 81 D HA -0.115 4.525 4.640 -0.000 0.000 0.359 81 D C 0.341 176.641 176.300 -0.001 0.000 3.118 81 D CA 0.654 54.653 54.000 -0.001 0.000 2.613 81 D CB -0.530 40.270 40.800 -0.000 0.000 1.178 81 D HN 0.787 nan 8.370 nan 0.000 0.941 82 L N -2.141 119.081 121.223 -0.001 0.000 4.988 82 L HA -0.288 4.052 4.340 -0.000 0.000 0.439 82 L C 1.165 178.035 176.870 -0.001 0.000 1.080 82 L CA 2.249 57.088 54.840 -0.001 0.000 1.018 82 L CB -2.461 39.598 42.059 -0.000 0.000 1.945 82 L HN 0.989 nan 8.230 nan 0.000 0.782 83 A N -2.550 120.269 122.820 -0.002 0.000 2.733 83 A HA 0.259 4.579 4.320 -0.000 0.000 0.232 83 A C 1.719 179.301 177.584 -0.003 0.000 1.251 83 A CA 0.385 52.420 52.037 -0.002 0.000 1.015 83 A CB 0.514 19.513 19.000 -0.003 0.000 1.291 83 A HN 0.321 nan 8.150 nan 0.000 0.595 84 K N -1.045 119.353 120.400 -0.002 0.000 2.309 84 K HA 0.206 4.525 4.320 -0.000 0.000 0.210 84 K C 0.876 177.475 176.600 -0.002 0.000 1.114 84 K CA 0.862 57.147 56.287 -0.002 0.000 0.912 84 K CB 0.146 32.645 32.500 -0.002 0.000 1.198 84 K HN 0.088 nan 8.250 nan 0.000 0.471 85 V N 2.967 122.880 119.914 -0.002 0.000 3.387 85 V HA 0.035 4.155 4.120 -0.000 0.000 0.353 85 V C -0.688 175.405 176.094 -0.002 0.000 1.193 85 V CA 0.684 62.983 62.300 -0.002 0.000 1.379 85 V CB -1.044 30.778 31.823 -0.001 0.000 1.157 85 V HN 0.255 nan 8.190 nan 0.000 0.431 86 E N -0.131 120.067 120.200 -0.002 0.000 2.363 86 E HA 0.505 4.854 4.350 -0.000 0.000 0.281 86 E C 0.491 177.089 176.600 -0.003 0.000 0.953 86 E CA -0.003 56.395 56.400 -0.002 0.000 0.778 86 E CB 1.798 31.496 29.700 -0.002 0.000 1.220 86 E HN 0.408 nan 8.360 nan 0.000 0.431 87 G N 2.337 111.135 108.800 -0.003 0.000 2.634 87 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.309 87 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.309 87 G C 0.532 175.430 174.900 -0.003 0.000 1.265 87 G CA 0.516 45.614 45.100 -0.003 0.000 0.998 87 G HN 1.322 nan 8.290 nan 0.000 0.551 88 G N -2.541 106.257 108.800 -0.004 0.000 3.078 88 G HA2 0.671 4.631 3.960 -0.000 0.000 0.131 88 G HA3 0.671 4.631 3.960 -0.000 0.000 0.131 88 G C 0.573 175.470 174.900 -0.005 0.000 1.219 88 G CA 1.277 46.374 45.100 -0.004 0.000 1.319 88 G HN 2.161 nan 8.290 nan 0.000 0.653 89 V N -0.746 119.165 119.914 -0.005 0.000 3.851 89 V HA 0.607 4.727 4.120 -0.000 0.000 0.268 89 V C 1.783 177.873 176.094 -0.007 0.000 0.933 89 V CA 0.124 62.421 62.300 -0.006 0.000 0.934 89 V CB 0.241 32.060 31.823 -0.005 0.000 1.231 89 V HN 2.176 nan 8.190 nan 0.000 0.412 90 V N 1.344 121.254 119.914 -0.008 0.000 5.791 90 V HA -0.186 3.934 4.120 -0.000 0.000 0.239 90 V C -0.061 176.027 176.094 -0.010 0.000 0.714 90 V CA 1.656 63.950 62.300 -0.009 0.000 0.851 90 V CB -1.486 30.332 31.823 -0.009 0.000 0.957 90 V HN 1.147 nan 8.190 nan 0.000 0.419 91 D N 5.859 126.252 120.400 -0.011 0.000 2.819 91 D HA 0.252 4.891 4.640 -0.000 0.000 0.326 91 D C 0.369 176.659 176.300 -0.016 0.000 1.408 91 D CA -0.237 53.756 54.000 -0.012 0.000 0.811 91 D CB 0.576 41.370 40.800 -0.010 0.000 1.148 91 D HN 0.643 nan 8.370 nan 0.000 0.457 92 L N -1.228 119.984 121.223 -0.019 0.000 2.770 92 L HA 0.508 4.848 4.340 -0.000 0.000 0.229 92 L C 0.549 177.402 176.870 -0.028 0.000 1.173 92 L CA -0.583 54.242 54.840 -0.025 0.000 0.871 92 L CB -0.995 41.049 42.059 -0.026 0.000 1.682 92 L HN -0.233 nan 8.230 nan 0.000 0.523 93 N N 0.026 118.704 118.700 -0.037 0.000 2.380 93 N HA 0.118 4.858 4.740 -0.000 0.000 0.292 93 N C 0.365 175.858 175.510 -0.028 0.000 1.302 93 N CA 1.220 54.247 53.050 -0.039 0.000 1.007 93 N CB -0.113 38.343 38.487 -0.052 0.000 1.408 93 N HN 0.872 nan 8.380 nan 0.000 0.487 94 T N 1.584 116.125 114.554 -0.022 0.000 3.598 94 T HA -0.053 4.297 4.350 -0.000 0.000 0.281 94 T C -1.128 173.564 174.700 -0.013 0.000 0.905 94 T CA -0.409 61.681 62.100 -0.017 0.000 0.800 94 T CB -0.891 67.968 68.868 -0.016 0.000 1.145 94 T HN 0.239 nan 8.240 nan 0.000 0.837 95 L N 2.622 123.837 121.223 -0.014 0.000 2.599 95 L HA 0.615 4.955 4.340 -0.000 0.000 0.241 95 L C -0.171 176.692 176.870 -0.011 0.000 1.207 95 L CA 0.000 54.834 54.840 -0.011 0.000 0.987 95 L CB 0.530 42.583 42.059 -0.010 0.000 1.318 95 L HN 0.187 nan 8.230 nan 0.000 0.458 96 K N 0.409 120.803 120.400 -0.010 0.000 2.511 96 K HA 0.344 4.663 4.320 -0.000 0.000 0.206 96 K C 1.791 178.388 176.600 -0.006 0.000 1.333 96 K CA 0.857 57.139 56.287 -0.009 0.000 0.957 96 K CB 0.334 32.828 32.500 -0.011 0.000 1.172 96 K HN 0.311 nan 8.250 nan 0.000 0.547 97 A N 1.577 124.394 122.820 -0.005 0.000 1.978 97 A HA -0.091 4.228 4.320 -0.000 0.000 0.220 97 A C 2.318 179.901 177.584 -0.003 0.000 1.170 97 A CA 2.044 54.079 52.037 -0.003 0.000 0.636 97 A CB -0.887 18.111 19.000 -0.004 0.000 0.810 97 A HN 0.265 nan 8.150 nan 0.000 0.448 98 A N 0.293 123.111 122.820 -0.004 0.000 1.892 98 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 98 A C 1.252 178.835 177.584 -0.003 0.000 1.188 98 A CA 1.378 53.413 52.037 -0.003 0.000 0.631 98 A CB -0.710 18.288 19.000 -0.004 0.000 0.822 98 A HN 0.755 nan 8.150 nan 0.000 0.447 99 N N -0.653 118.045 118.700 -0.003 0.000 2.408 99 N HA 0.300 5.040 4.740 -0.000 0.000 0.260 99 N C -0.198 175.311 175.510 -0.001 0.000 1.242 99 N CA -0.722 52.327 53.050 -0.002 0.000 0.959 99 N CB 0.471 38.957 38.487 -0.002 0.000 1.201 99 N HN 0.088 nan 8.380 nan 0.000 0.511 100 I N 1.727 122.297 120.570 0.000 0.000 3.702 100 I HA 0.084 4.253 4.170 -0.000 0.000 0.305 100 I C 0.149 176.267 176.117 0.003 0.000 1.346 100 I CA 0.653 61.954 61.300 0.001 0.000 1.258 100 I CB -1.317 36.684 38.000 0.001 0.000 1.121 100 I HN 0.478 nan 8.210 nan 0.000 0.437 101 I N 2.154 122.725 120.570 0.002 0.000 2.557 101 I HA 0.526 4.696 4.170 -0.000 0.000 0.277 101 I C -0.141 175.978 176.117 0.003 0.000 1.106 101 I CA -0.127 61.175 61.300 0.004 0.000 1.180 101 I CB 0.638 38.639 38.000 0.002 0.000 1.392 101 I HN 0.237 nan 8.210 nan 0.000 0.506 102 G N 8.410 117.213 108.800 0.006 0.000 2.965 102 G HA2 0.321 4.281 3.960 -0.000 0.000 0.301 102 G HA3 0.321 4.281 3.960 -0.000 0.000 0.301 102 G C -0.742 174.164 174.900 0.010 0.000 1.878 102 G CA -0.459 44.645 45.100 0.006 0.000 0.828 102 G HN 0.497 nan 8.290 nan 0.000 0.435 103 I N 0.029 120.609 120.570 0.017 0.000 2.396 103 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 103 I C 1.311 177.441 176.117 0.023 0.000 0.999 103 I CA -1.136 60.177 61.300 0.021 0.000 1.310 103 I CB 1.745 39.764 38.000 0.031 0.000 1.404 103 I HN 0.515 nan 8.210 nan 0.000 0.496 104 Q N 3.298 123.110 119.800 0.019 0.000 2.561 104 Q HA -0.015 4.325 4.340 -0.000 0.000 0.217 104 Q C 0.237 176.253 176.000 0.027 0.000 0.980 104 Q CA 1.048 56.862 55.803 0.019 0.000 0.927 104 Q CB -0.035 28.711 28.738 0.014 0.000 0.980 104 Q HN 0.815 nan 8.270 nan 0.000 0.525 105 I N 0.017 120.609 120.570 0.037 0.000 4.608 105 I HA 0.320 4.490 4.170 -0.000 0.000 0.200 105 I C -0.813 175.355 176.117 0.085 0.000 1.188 105 I CA -0.946 60.387 61.300 0.055 0.000 1.539 105 I CB 1.383 39.413 38.000 0.050 0.000 1.388 105 I HN 0.313 nan 8.210 nan 0.000 0.463 106 E N -0.221 120.068 120.200 0.149 0.000 2.433 106 E HA 0.398 4.748 4.350 -0.000 0.000 0.278 106 E C -1.068 175.786 176.600 0.424 0.000 0.976 106 E CA -0.595 55.944 56.400 0.232 0.000 0.793 106 E CB 1.648 31.520 29.700 0.286 0.000 1.311 106 E HN 0.331 nan 8.360 nan 0.000 0.460 107 F N -1.482 118.466 119.950 -0.002 0.000 2.183 107 F HA 0.071 4.598 4.527 -0.000 0.000 0.318 107 F C 0.245 176.043 175.800 -0.003 0.000 1.154 107 F CA 1.168 59.166 58.000 -0.003 0.000 0.912 107 F CB -1.461 37.537 39.000 -0.003 0.000 4.135 107 F HN 1.086 nan 8.300 nan 0.000 0.137 108 A N -0.088 122.856 122.820 0.206 0.000 5.810 108 A HA 0.832 5.152 4.320 -0.000 0.000 0.151 108 A C -0.931 176.711 177.584 0.096 0.000 0.903 108 A CA 0.148 52.250 52.037 0.107 0.000 1.207 108 A CB 1.482 20.512 19.000 0.049 0.000 2.339 108 A HN 1.644 nan 8.150 nan 0.000 1.102 109 K N -0.641 119.792 120.400 0.055 0.000 2.842 109 K HA 0.436 4.756 4.320 -0.000 0.000 0.291 109 K C -1.520 175.095 176.600 0.025 0.000 1.089 109 K CA 0.215 56.528 56.287 0.043 0.000 0.883 109 K CB 0.264 32.790 32.500 0.043 0.000 1.423 109 K HN 2.077 nan 8.250 nan 0.000 0.368 110 V N 0.518 120.443 119.914 0.019 0.000 2.394 110 V HA 0.737 4.857 4.120 -0.000 0.000 0.282 110 V C 0.232 176.332 176.094 0.010 0.000 1.031 110 V CA -0.781 61.526 62.300 0.012 0.000 0.881 110 V CB 0.919 32.746 31.823 0.008 0.000 0.982 110 V HN 0.632 nan 8.190 nan 0.000 0.451 111 I N 3.952 124.527 120.570 0.008 0.000 2.466 111 I HA 0.407 4.577 4.170 -0.000 0.000 0.279 111 I C -0.262 175.857 176.117 0.004 0.000 1.033 111 I CA -0.811 60.493 61.300 0.006 0.000 1.123 111 I CB 1.273 39.276 38.000 0.006 0.000 1.237 111 I HN 0.638 nan 8.210 nan 0.000 0.460 112 L N 5.571 126.796 121.223 0.003 0.000 2.717 112 L HA 0.075 4.415 4.340 -0.000 0.000 0.281 112 L C 1.836 178.707 176.870 0.002 0.000 1.329 112 L CA -0.008 54.833 54.840 0.002 0.000 1.202 112 L CB -0.107 41.953 42.059 0.002 0.000 1.425 112 L HN 0.814 nan 8.230 nan 0.000 0.438 113 A N 2.177 124.998 122.820 0.002 0.000 1.968 113 A HA 0.181 4.500 4.320 -0.000 0.000 0.217 113 A C 1.225 178.809 177.584 0.001 0.000 1.169 113 A CA 1.199 53.236 52.037 0.001 0.000 0.638 113 A CB -0.077 18.923 19.000 0.001 0.000 0.812 113 A HN 0.640 nan 8.150 nan 0.000 0.446 114 G N -1.640 107.161 108.800 0.000 0.000 2.714 114 G HA2 0.502 4.461 3.960 -0.000 0.000 0.292 114 G HA3 0.502 4.461 3.960 -0.000 0.000 0.292 114 G C -0.114 174.786 174.900 0.000 0.000 1.308 114 G CA 0.301 45.401 45.100 0.000 0.000 0.964 114 G HN 0.129 nan 8.290 nan 0.000 0.484 115 E N -0.871 119.329 120.200 -0.000 0.000 2.485 115 E HA 0.157 4.507 4.350 -0.000 0.000 0.213 115 E C 0.984 177.584 176.600 -0.000 0.000 0.923 115 E CA -0.445 55.955 56.400 -0.000 0.000 1.054 115 E CB -0.210 29.490 29.700 -0.000 0.000 1.077 115 E HN 0.473 nan 8.360 nan 0.000 0.509 116 V N 3.508 123.422 119.914 -0.001 0.000 2.780 116 V HA -0.056 4.064 4.120 -0.000 0.000 0.301 116 V C 0.493 176.586 176.094 -0.001 0.000 1.168 116 V CA 1.028 63.327 62.300 -0.001 0.000 1.305 116 V CB -0.004 31.818 31.823 -0.001 0.000 0.858 116 V HN 0.600 nan 8.190 nan 0.000 0.502 117 T N 3.217 117.771 114.554 -0.001 0.000 2.855 117 T HA 0.221 4.571 4.350 -0.000 0.000 0.314 117 T C 0.780 175.479 174.700 -0.002 0.000 1.077 117 T CA 0.384 62.483 62.100 -0.001 0.000 1.095 117 T CB 1.247 70.114 68.868 -0.001 0.000 0.987 117 T HN 1.047 nan 8.240 nan 0.000 0.546 118 T N -0.408 114.145 114.554 -0.002 0.000 3.330 118 T HA 0.329 4.678 4.350 -0.000 0.000 0.240 118 T C -1.286 173.413 174.700 -0.002 0.000 0.988 118 T CA -0.083 62.015 62.100 -0.002 0.000 1.253 118 T CB -0.642 68.224 68.868 -0.003 0.000 1.163 118 T HN 0.697 nan 8.240 nan 0.000 0.382 119 P HA 0.460 nan 4.420 nan 0.000 0.288 119 P C 0.103 177.401 177.300 -0.003 0.000 1.682 119 P CA -0.227 62.871 63.100 -0.003 0.000 1.270 119 P CB 0.081 31.779 31.700 -0.003 0.000 1.596 120 V N 1.275 121.186 119.914 -0.004 0.000 3.099 120 V HA -0.100 4.019 4.120 -0.000 0.000 0.283 120 V C 0.188 176.279 176.094 -0.006 0.000 1.363 120 V CA 1.362 63.659 62.300 -0.005 0.000 1.422 120 V CB 0.114 31.933 31.823 -0.005 0.000 0.944 120 V HN 0.331 nan 8.190 nan 0.000 0.527 121 T N 5.328 119.878 114.554 -0.007 0.000 2.929 121 T HA 0.675 5.025 4.350 -0.000 0.000 0.284 121 T C -0.662 174.032 174.700 -0.010 0.000 1.014 121 T CA -0.422 61.673 62.100 -0.008 0.000 1.051 121 T CB 1.580 70.442 68.868 -0.009 0.000 1.028 121 T HN 0.698 nan 8.240 nan 0.000 0.485 122 V N 2.401 122.308 119.914 -0.012 0.000 2.655 122 V HA 0.372 4.492 4.120 -0.000 0.000 0.301 122 V C 0.828 176.910 176.094 -0.020 0.000 1.082 122 V CA -0.929 61.362 62.300 -0.015 0.000 0.899 122 V CB 1.776 33.592 31.823 -0.012 0.000 1.014 122 V HN 0.821 nan 8.190 nan 0.000 0.429 123 R N 3.061 123.544 120.500 -0.027 0.000 2.150 123 R HA 0.248 4.588 4.340 -0.000 0.000 0.197 123 R C 1.542 177.815 176.300 -0.044 0.000 1.084 123 R CA 2.313 58.391 56.100 -0.037 0.000 0.998 123 R CB -0.374 29.898 30.300 -0.047 0.000 0.737 123 R HN 1.191 nan 8.270 nan 0.000 0.503 124 G N -1.035 107.727 108.800 -0.063 0.000 2.850 124 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.207 124 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.207 124 G C 0.635 175.451 174.900 -0.140 0.000 1.302 124 G CA 0.145 45.201 45.100 -0.073 0.000 0.832 124 G HN 0.520 nan 8.290 nan 0.000 0.543 125 L N -1.133 120.006 121.223 -0.141 0.000 3.842 125 L HA -0.099 4.240 4.340 -0.000 0.000 0.420 125 L C 0.522 177.332 176.870 -0.101 0.000 0.809 125 L CA 1.268 55.968 54.840 -0.235 0.000 2.116 125 L CB -1.204 40.511 42.059 -0.573 0.000 1.478 125 L HN 0.762 nan 8.230 nan 0.000 0.551 126 R N -0.472 120.026 120.500 -0.003 0.000 2.831 126 R HA 0.937 5.277 4.340 -0.000 0.000 0.266 126 R C -0.817 175.512 176.300 0.048 0.000 1.051 126 R CA -0.669 55.485 56.100 0.090 0.000 0.943 126 R CB 2.192 32.578 30.300 0.143 0.000 1.228 126 R HN -0.119 nan 8.270 nan 0.000 0.467 127 V N -0.627 119.319 119.914 0.053 0.000 3.106 127 V HA 0.745 4.864 4.120 -0.000 0.000 0.280 127 V C -1.707 174.405 176.094 0.029 0.000 1.525 127 V CA 0.314 62.633 62.300 0.032 0.000 0.999 127 V CB 2.348 34.185 31.823 0.024 0.000 1.186 127 V HN 1.148 nan 8.190 nan 0.000 0.448 128 T N 1.882 116.448 114.554 0.020 0.000 2.754 128 T HA 0.648 4.998 4.350 -0.000 0.000 0.296 128 T C -0.812 173.894 174.700 0.011 0.000 1.205 128 T CA -0.558 61.552 62.100 0.016 0.000 1.009 128 T CB 1.556 70.433 68.868 0.015 0.000 1.368 128 T HN 1.368 nan 8.240 nan 0.000 0.509 129 K N 0.273 120.678 120.400 0.009 0.000 2.451 129 K HA 0.544 4.864 4.320 -0.000 0.000 0.280 129 K C 1.255 177.858 176.600 0.006 0.000 1.020 129 K CA 0.710 57.001 56.287 0.006 0.000 1.008 129 K CB -0.124 32.379 32.500 0.005 0.000 0.917 129 K HN 1.566 nan 8.250 nan 0.000 0.478 130 G N 1.517 110.320 108.800 0.005 0.000 2.279 130 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.223 130 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.223 130 G C 1.052 175.954 174.900 0.004 0.000 1.015 130 G CA 0.211 45.313 45.100 0.004 0.000 0.621 130 G HN 0.967 nan 8.290 nan 0.000 0.506 131 A N 0.142 122.966 122.820 0.006 0.000 2.021 131 A HA 0.403 4.723 4.320 -0.000 0.000 0.216 131 A C 2.207 179.793 177.584 0.004 0.000 1.163 131 A CA 1.812 53.853 52.037 0.006 0.000 0.676 131 A CB -0.207 18.798 19.000 0.009 0.000 0.818 131 A HN 0.470 nan 8.150 nan 0.000 0.453 132 R N -0.159 120.344 120.500 0.005 0.000 2.090 132 R HA 0.285 4.625 4.340 -0.000 0.000 0.219 132 R C 1.190 177.492 176.300 0.002 0.000 1.100 132 R CA 0.556 56.658 56.100 0.004 0.000 0.991 132 R CB -0.305 29.998 30.300 0.005 0.000 0.893 132 R HN 0.407 nan 8.270 nan 0.000 0.443 133 A N 1.497 124.318 122.820 0.003 0.000 2.406 133 A HA 0.494 4.814 4.320 -0.000 0.000 0.243 133 A C 0.494 178.079 177.584 0.001 0.000 1.082 133 A CA 0.107 52.145 52.037 0.002 0.000 0.786 133 A CB -0.036 18.965 19.000 0.002 0.000 1.029 133 A HN 0.490 nan 8.150 nan 0.000 0.495 134 A N 0.395 123.215 122.820 0.001 0.000 6.647 134 A HA 0.000 4.320 4.320 -0.000 0.000 0.236 134 A C 0.958 178.542 177.584 -0.000 0.000 2.220 134 A CA 0.562 52.599 52.037 0.000 0.000 0.695 134 A CB -1.949 17.051 19.000 0.000 0.000 0.942 134 A HN 2.742 nan 8.150 nan 0.000 0.371 135 I N -2.994 117.575 120.570 -0.001 0.000 4.013 135 I HA -0.292 3.878 4.170 -0.000 0.000 0.126 135 I C 0.105 176.221 176.117 -0.002 0.000 1.122 135 I CA 3.146 64.445 61.300 -0.002 0.000 2.729 135 I CB -2.505 35.494 38.000 -0.003 0.000 1.642 135 I HN 1.738 nan 8.210 nan 0.000 0.341 136 E N 0.841 121.040 120.200 -0.001 0.000 2.349 136 E HA 0.345 4.695 4.350 -0.000 0.000 0.230 136 E C 1.448 178.047 176.600 -0.001 0.000 1.073 136 E CA 1.131 57.530 56.400 -0.001 0.000 1.635 136 E CB -0.699 29.000 29.700 -0.000 0.000 3.361 136 E HN 0.285 nan 8.360 nan 0.000 1.066 137 A N 0.745 123.565 122.820 -0.001 0.000 2.081 137 A HA 0.603 4.923 4.320 -0.000 0.000 0.214 137 A C 2.085 179.668 177.584 -0.001 0.000 1.158 137 A CA 1.350 53.386 52.037 -0.001 0.000 0.724 137 A CB -0.245 18.755 19.000 -0.000 0.000 0.826 137 A HN 0.390 nan 8.150 nan 0.000 0.463 138 A N -1.573 121.246 122.820 -0.001 0.000 2.035 138 A HA 0.542 4.862 4.320 -0.000 0.000 0.208 138 A C 1.295 178.878 177.584 -0.002 0.000 1.206 138 A CA 1.341 53.377 52.037 -0.002 0.000 0.773 138 A CB -0.188 18.811 19.000 -0.002 0.000 0.878 138 A HN 1.870 nan 8.150 nan 0.000 0.469 139 G N -3.025 105.774 108.800 -0.002 0.000 2.315 139 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 139 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 139 G C 0.565 175.463 174.900 -0.003 0.000 1.289 139 G CA 0.112 45.210 45.100 -0.003 0.000 0.996 139 G HN 2.259 nan 8.290 nan 0.000 0.487 140 G N -1.043 107.755 108.800 -0.004 0.000 2.782 140 G HA2 0.312 4.272 3.960 -0.000 0.000 0.228 140 G HA3 0.312 4.272 3.960 -0.000 0.000 0.228 140 G C -0.503 174.394 174.900 -0.005 0.000 1.372 140 G CA 0.548 45.645 45.100 -0.005 0.000 0.862 140 G HN 1.342 nan 8.290 nan 0.000 0.547 141 K N -0.553 119.843 120.400 -0.007 0.000 2.513 141 K HA 0.436 4.756 4.320 -0.000 0.000 0.251 141 K C -0.476 176.119 176.600 -0.009 0.000 0.939 141 K CA -1.030 55.253 56.287 -0.007 0.000 0.793 141 K CB 1.915 34.411 32.500 -0.007 0.000 1.241 141 K HN 0.351 nan 8.250 nan 0.000 0.431 142 I N 4.256 124.821 120.570 -0.008 0.000 2.260 142 I HA 0.107 4.277 4.170 -0.000 0.000 0.297 142 I C 0.393 176.503 176.117 -0.013 0.000 1.143 142 I CA 0.609 61.903 61.300 -0.010 0.000 1.271 142 I CB -1.432 36.564 38.000 -0.006 0.000 1.461 142 I HN 0.795 nan 8.210 nan 0.000 0.530 143 E N 0.000 120.189 120.200 -0.018 0.000 2.725 143 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 143 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 143 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440