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_E DATA FIRST_RESID 5 DATA SEQUENCE KAPVVVPAGV DVKINGQVIT IKGKNGELTR TLNDAVEVKH ADNTLTFGPR DATA SEQUENCE DGYADGWAQA GTARALLNSM VIGVTEGFTK KLQLVGVGYR AAVKGNVINL DATA SEQUENCE SLGFSHPVDH QLPAGITAEC PTQTEIVLKG ADKQVIGQVA ADLRAYRRPE DATA SEQUENCE PYKGKGVRYA DEVVRTK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.629 176.600 0.048 0.000 0.988 5 K CA 0.000 56.330 56.287 0.072 0.000 0.838 5 K CB 0.000 32.528 32.500 0.046 0.000 1.064 6 A N 3.671 126.527 122.820 0.060 0.000 2.536 6 A HA 0.517 4.837 4.320 -0.000 0.000 0.329 6 A C -2.638 174.956 177.584 0.018 0.000 1.321 6 A CA -1.552 50.483 52.037 -0.005 0.000 0.804 6 A CB 0.197 19.133 19.000 -0.107 0.000 1.126 6 A HN 0.270 nan 8.150 nan 0.000 0.480 7 P HA 0.251 nan 4.420 nan 0.000 0.267 7 P C -0.577 176.732 177.300 0.014 0.000 1.205 7 P CA 0.180 63.295 63.100 0.025 0.000 0.765 7 P CB 1.128 32.839 31.700 0.019 0.000 0.828 8 V N 4.971 124.900 119.914 0.025 0.000 2.325 8 V HA 0.142 4.261 4.120 -0.000 0.000 0.280 8 V C 0.409 176.521 176.094 0.031 0.000 1.016 8 V CA -0.890 61.419 62.300 0.016 0.000 0.818 8 V CB 1.427 33.253 31.823 0.006 0.000 1.019 8 V HN 0.422 nan 8.190 nan 0.000 0.434 9 V N 4.375 124.302 119.914 0.023 0.000 2.763 9 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 9 V C 0.284 176.396 176.094 0.031 0.000 1.059 9 V CA -0.214 62.104 62.300 0.029 0.000 1.138 9 V CB 1.185 33.019 31.823 0.017 0.000 0.940 9 V HN 0.770 nan 8.190 nan 0.000 0.489 10 V N 1.810 121.752 119.914 0.046 0.000 2.435 10 V HA 0.694 4.814 4.120 -0.000 0.000 0.290 10 V C -1.885 174.224 176.094 0.024 0.000 1.030 10 V CA -2.051 60.271 62.300 0.036 0.000 0.881 10 V CB 0.497 32.354 31.823 0.057 0.000 0.983 10 V HN 0.900 nan 8.190 nan 0.000 0.445 11 P HA 0.236 nan 4.420 nan 0.000 0.270 11 P C 0.921 178.225 177.300 0.006 0.000 1.221 11 P CA 0.407 63.509 63.100 0.002 0.000 0.788 11 P CB 0.591 32.285 31.700 -0.009 0.000 0.904 12 A N 1.278 124.100 122.820 0.003 0.000 2.066 12 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 12 A C 1.808 179.393 177.584 0.001 0.000 1.157 12 A CA 1.607 53.647 52.037 0.005 0.000 0.670 12 A CB -1.180 17.821 19.000 0.002 0.000 0.804 12 A HN 0.638 nan 8.150 nan 0.000 0.453 13 G N -0.686 108.111 108.800 -0.006 0.000 3.518 13 G HA2 0.444 4.404 3.960 -0.000 0.000 0.273 13 G HA3 0.444 4.404 3.960 -0.000 0.000 0.273 13 G C -0.327 174.565 174.900 -0.014 0.000 1.199 13 G CA 0.130 45.224 45.100 -0.010 0.000 0.899 13 G HN 0.196 nan 8.290 nan 0.000 0.533 14 V N 0.437 120.345 119.914 -0.010 0.000 2.709 14 V HA 0.429 4.549 4.120 -0.000 0.000 0.308 14 V C -1.499 174.583 176.094 -0.019 0.000 1.062 14 V CA -1.045 61.244 62.300 -0.018 0.000 0.901 14 V CB 2.394 34.204 31.823 -0.021 0.000 1.003 14 V HN 0.110 nan 8.190 nan 0.000 0.425 15 D N 3.337 123.716 120.400 -0.036 0.000 2.505 15 D HA 0.461 5.101 4.640 -0.000 0.000 0.250 15 D C -0.609 175.627 176.300 -0.108 0.000 1.164 15 D CA -0.071 53.899 54.000 -0.050 0.000 0.870 15 D CB 2.572 43.358 40.800 -0.023 0.000 1.160 15 D HN 0.490 nan 8.370 nan 0.000 0.549 16 V N -0.246 119.528 119.914 -0.233 0.000 2.513 16 V HA 0.701 4.821 4.120 -0.000 0.000 0.299 16 V C -0.488 175.368 176.094 -0.397 0.000 1.035 16 V CA -0.611 61.501 62.300 -0.314 0.000 0.889 16 V CB 2.317 33.920 31.823 -0.366 0.000 0.988 16 V HN 0.190 nan 8.190 nan 0.000 0.440 17 K N 4.939 125.226 120.400 -0.187 0.000 2.427 17 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 17 K C -1.263 175.312 176.600 -0.042 0.000 0.931 17 K CA -0.353 55.883 56.287 -0.085 0.000 0.793 17 K CB 2.985 35.468 32.500 -0.030 0.000 1.211 17 K HN 0.973 nan 8.250 nan 0.000 0.426 18 I N 1.789 122.363 120.570 0.006 0.000 2.608 18 I HA 0.381 4.551 4.170 -0.000 0.000 0.295 18 I C -1.146 174.986 176.117 0.024 0.000 1.049 18 I CA -0.612 60.699 61.300 0.017 0.000 1.063 18 I CB 1.419 39.440 38.000 0.036 0.000 1.248 18 I HN 0.430 nan 8.210 nan 0.000 0.424 19 N N 5.867 124.577 118.700 0.016 0.000 2.690 19 N HA 0.410 5.150 4.740 -0.000 0.000 0.255 19 N C 0.045 175.562 175.510 0.011 0.000 1.195 19 N CA 0.405 53.463 53.050 0.014 0.000 0.790 19 N CB 1.667 40.161 38.487 0.011 0.000 1.216 19 N HN 1.068 nan 8.380 nan 0.000 0.528 20 G N 2.107 110.913 108.800 0.011 0.000 2.742 20 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.255 20 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.255 20 G C 0.219 175.124 174.900 0.009 0.000 1.322 20 G CA -0.087 45.017 45.100 0.007 0.000 0.967 20 G HN 0.425 nan 8.290 nan 0.000 0.556 21 Q N 0.073 119.879 119.800 0.010 0.000 2.282 21 Q HA 0.541 4.881 4.340 -0.000 0.000 0.206 21 Q C 0.556 176.566 176.000 0.018 0.000 0.878 21 Q CA 0.334 56.146 55.803 0.014 0.000 0.944 21 Q CB 1.170 29.916 28.738 0.013 0.000 1.100 21 Q HN 0.527 nan 8.270 nan 0.000 0.509 22 V N 1.593 121.516 119.914 0.014 0.000 2.394 22 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 22 V C -0.190 175.910 176.094 0.011 0.000 1.031 22 V CA -0.531 61.776 62.300 0.013 0.000 0.881 22 V CB 1.306 33.134 31.823 0.009 0.000 0.982 22 V HN 0.185 nan 8.190 nan 0.000 0.451 23 I N 3.998 124.574 120.570 0.010 0.000 2.389 23 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 23 I C -0.130 175.982 176.117 -0.008 0.000 0.999 23 I CA -0.155 61.146 61.300 0.001 0.000 1.129 23 I CB 2.100 40.107 38.000 0.010 0.000 1.288 23 I HN 0.505 nan 8.210 nan 0.000 0.444 24 T N 6.760 121.300 114.554 -0.022 0.000 2.792 24 T HA 0.442 4.791 4.350 -0.000 0.000 0.280 24 T C -0.395 174.279 174.700 -0.042 0.000 0.990 24 T CA -0.361 61.725 62.100 -0.023 0.000 0.960 24 T CB 1.685 70.543 68.868 -0.017 0.000 0.939 24 T HN 0.266 nan 8.240 nan 0.000 0.439 25 I N 3.738 124.290 120.570 -0.030 0.000 2.377 25 I HA 0.511 4.681 4.170 -0.000 0.000 0.293 25 I C -0.530 175.571 176.117 -0.027 0.000 0.987 25 I CA -0.809 60.468 61.300 -0.039 0.000 1.185 25 I CB 1.075 39.059 38.000 -0.026 0.000 1.341 25 I HN 0.605 nan 8.210 nan 0.000 0.455 26 K N 4.910 125.290 120.400 -0.034 0.000 2.267 26 K HA 0.840 5.160 4.320 -0.000 0.000 0.246 26 K C -0.215 176.371 176.600 -0.022 0.000 0.954 26 K CA -0.747 55.526 56.287 -0.023 0.000 0.824 26 K CB 2.486 34.973 32.500 -0.021 0.000 1.167 26 K HN 0.824 nan 8.250 nan 0.000 0.431 27 G N 0.598 109.388 108.800 -0.018 0.000 2.562 27 G HA2 0.097 4.057 3.960 -0.000 0.000 0.190 27 G HA3 0.097 4.057 3.960 -0.000 0.000 0.190 27 G C -0.460 174.430 174.900 -0.017 0.000 1.196 27 G CA -0.498 44.590 45.100 -0.020 0.000 0.986 27 G HN 0.443 nan 8.290 nan 0.000 0.512 28 K N -0.347 120.040 120.400 -0.021 0.000 2.121 28 K HA 0.086 4.405 4.320 -0.000 0.000 0.203 28 K C 2.128 178.717 176.600 -0.018 0.000 1.041 28 K CA 0.900 57.176 56.287 -0.019 0.000 0.969 28 K CB -0.156 32.331 32.500 -0.022 0.000 0.799 28 K HN 0.285 nan 8.250 nan 0.000 0.456 29 N N 0.184 118.868 118.700 -0.026 0.000 2.120 29 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 29 N C 0.508 176.014 175.510 -0.007 0.000 1.024 29 N CA 1.684 54.721 53.050 -0.023 0.000 0.852 29 N CB 0.237 38.699 38.487 -0.043 0.000 1.003 29 N HN 0.287 nan 8.380 nan 0.000 0.424 30 G N -1.771 107.026 108.800 -0.005 0.000 2.356 30 G HA2 0.257 4.217 3.960 -0.000 0.000 0.281 30 G HA3 0.257 4.217 3.960 -0.000 0.000 0.281 30 G C -1.844 173.059 174.900 0.005 0.000 1.246 30 G CA -0.725 44.378 45.100 0.005 0.000 0.889 30 G HN 0.164 nan 8.290 nan 0.000 0.486 31 E N -0.974 119.234 120.200 0.012 0.000 2.317 31 E HA 0.626 4.976 4.350 -0.000 0.000 0.270 31 E C -1.741 174.871 176.600 0.021 0.000 0.885 31 E CA -0.786 55.621 56.400 0.010 0.000 0.760 31 E CB 3.033 32.736 29.700 0.004 0.000 1.227 31 E HN 0.421 nan 8.360 nan 0.000 0.434 32 L N 1.371 122.606 121.223 0.019 0.000 2.439 32 L HA 0.401 4.741 4.340 -0.000 0.000 0.270 32 L C -1.293 175.586 176.870 0.015 0.000 0.972 32 L CA -0.051 54.804 54.840 0.026 0.000 0.836 32 L CB 2.108 44.196 42.059 0.048 0.000 1.255 32 L HN 0.459 nan 8.230 nan 0.000 0.404 33 T N 5.116 119.677 114.554 0.012 0.000 2.767 33 T HA 0.635 4.985 4.350 -0.000 0.000 0.284 33 T C -0.427 174.278 174.700 0.009 0.000 0.973 33 T CA -0.407 61.697 62.100 0.007 0.000 0.996 33 T CB 1.179 70.050 68.868 0.006 0.000 0.927 33 T HN 0.581 nan 8.240 nan 0.000 0.456 34 R N 1.515 122.021 120.500 0.009 0.000 2.795 34 R HA 0.642 4.982 4.340 -0.000 0.000 0.275 34 R C -0.895 175.413 176.300 0.015 0.000 0.981 34 R CA -0.718 55.389 56.100 0.011 0.000 0.917 34 R CB 1.599 31.906 30.300 0.012 0.000 1.202 34 R HN 0.743 nan 8.270 nan 0.000 0.469 35 T N 1.103 115.667 114.554 0.016 0.000 2.786 35 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 35 T C -0.300 174.418 174.700 0.030 0.000 0.992 35 T CA -0.767 61.345 62.100 0.021 0.000 0.954 35 T CB 0.735 69.613 68.868 0.017 0.000 0.934 35 T HN 0.300 nan 8.240 nan 0.000 0.440 36 L N 4.079 125.327 121.223 0.042 0.000 2.366 36 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 36 L C 0.159 177.064 176.870 0.059 0.000 1.010 36 L CA -0.630 54.249 54.840 0.064 0.000 0.879 36 L CB 0.777 42.897 42.059 0.101 0.000 1.228 36 L HN 0.773 nan 8.230 nan 0.000 0.439 37 N N 2.496 121.225 118.700 0.049 0.000 2.446 37 N HA 0.418 5.158 4.740 -0.000 0.000 0.265 37 N C -1.443 174.095 175.510 0.047 0.000 0.975 37 N CA -0.332 52.740 53.050 0.037 0.000 0.928 37 N CB 1.452 39.955 38.487 0.026 0.000 1.160 37 N HN 0.534 nan 8.380 nan 0.000 0.495 38 D N 1.063 121.488 120.400 0.042 0.000 2.970 38 D HA 0.141 4.781 4.640 -0.000 0.000 0.344 38 D C -0.675 175.647 176.300 0.037 0.000 1.365 38 D CA -0.479 53.557 54.000 0.059 0.000 0.910 38 D CB 0.729 41.589 40.800 0.101 0.000 1.445 38 D HN 0.450 nan 8.370 nan 0.000 0.532 39 A N 0.609 123.473 122.820 0.072 0.000 2.810 39 A HA 0.457 4.777 4.320 -0.000 0.000 0.247 39 A C -0.102 177.488 177.584 0.010 0.000 1.576 39 A CA 0.130 52.202 52.037 0.058 0.000 1.294 39 A CB -0.480 18.592 19.000 0.120 0.000 0.976 39 A HN 0.183 nan 8.150 nan 0.000 0.631 40 V N -0.841 119.024 119.914 -0.082 0.000 3.178 40 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 40 V C -1.395 174.554 176.094 -0.242 0.000 1.262 40 V CA -0.777 61.376 62.300 -0.245 0.000 1.030 40 V CB 2.235 33.717 31.823 -0.570 0.000 1.074 40 V HN 0.529 nan 8.190 nan 0.000 0.438 41 E N 3.328 123.368 120.200 -0.268 0.000 2.141 41 E HA 0.563 4.913 4.350 -0.000 0.000 0.259 41 E C -0.973 175.511 176.600 -0.194 0.000 0.883 41 E CA -0.651 55.645 56.400 -0.174 0.000 0.744 41 E CB 1.768 31.404 29.700 -0.106 0.000 1.150 41 E HN 0.823 nan 8.360 nan 0.000 0.420 42 V N 2.370 122.206 119.914 -0.129 0.000 2.406 42 V HA 0.529 4.649 4.120 -0.000 0.000 0.272 42 V C -0.218 175.883 176.094 0.010 0.000 1.043 42 V CA -0.586 61.690 62.300 -0.040 0.000 0.915 42 V CB 0.947 32.805 31.823 0.058 0.000 0.988 42 V HN 0.592 nan 8.190 nan 0.000 0.466 43 K N 3.067 123.484 120.400 0.029 0.000 2.395 43 K HA 0.536 4.856 4.320 -0.000 0.000 0.247 43 K C -1.367 175.296 176.600 0.105 0.000 0.973 43 K CA -0.941 55.376 56.287 0.050 0.000 0.828 43 K CB 1.999 34.507 32.500 0.013 0.000 1.272 43 K HN 1.010 nan 8.250 nan 0.000 0.439 44 H N 1.145 120.220 119.070 0.009 0.000 2.541 44 H HA 0.524 5.080 4.556 -0.000 0.000 0.316 44 H C -1.362 173.970 175.328 0.007 0.000 1.043 44 H CA -0.351 55.704 56.048 0.011 0.000 1.232 44 H CB 1.247 31.016 29.762 0.011 0.000 1.406 44 H HN 0.658 nan 8.280 nan 0.000 0.469 45 A N 3.989 126.560 122.820 -0.416 0.000 2.310 45 A HA 0.190 4.510 4.320 -0.000 0.000 0.299 45 A C 0.997 178.196 177.584 -0.642 0.000 1.147 45 A CA -0.377 51.426 52.037 -0.389 0.000 0.818 45 A CB 0.368 19.269 19.000 -0.165 0.000 1.096 45 A HN 0.967 nan 8.150 nan 0.000 0.495 46 D N 1.096 121.258 120.400 -0.396 0.000 2.276 46 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 46 D C 0.513 176.739 176.300 -0.123 0.000 1.004 46 D CA 1.870 55.726 54.000 -0.241 0.000 0.898 46 D CB 0.180 40.918 40.800 -0.103 0.000 0.906 46 D HN 0.632 nan 8.370 nan 0.000 0.457 47 N N -1.058 117.579 118.700 -0.105 0.000 2.143 47 N HA 0.039 4.779 4.740 -0.000 0.000 0.222 47 N C -0.462 175.061 175.510 0.023 0.000 1.264 47 N CA 0.201 53.246 53.050 -0.008 0.000 0.897 47 N CB 1.858 40.339 38.487 -0.010 0.000 1.092 47 N HN -0.029 nan 8.380 nan 0.000 0.516 48 T N 0.928 115.480 114.554 -0.003 0.000 3.047 48 T HA 0.177 4.527 4.350 -0.000 0.000 0.340 48 T C -1.454 173.304 174.700 0.096 0.000 1.421 48 T CA -0.554 61.578 62.100 0.054 0.000 1.090 48 T CB 2.396 71.277 68.868 0.022 0.000 1.292 48 T HN -0.151 nan 8.240 nan 0.000 0.480 49 L N 3.583 124.903 121.223 0.161 0.000 2.265 49 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 49 L C -0.321 176.616 176.870 0.111 0.000 1.058 49 L CA 0.209 55.157 54.840 0.180 0.000 0.809 49 L CB 0.519 42.670 42.059 0.154 0.000 1.179 49 L HN 0.745 nan 8.230 nan 0.000 0.429 50 T N 5.974 120.587 114.554 0.098 0.000 2.867 50 T HA 0.431 4.781 4.350 -0.000 0.000 0.282 50 T C -0.848 173.933 174.700 0.136 0.000 1.000 50 T CA -0.173 61.982 62.100 0.091 0.000 1.042 50 T CB 1.248 70.142 68.868 0.042 0.000 0.973 50 T HN 0.400 nan 8.240 nan 0.000 0.465 51 F N 1.990 121.925 119.950 -0.025 0.000 2.612 51 F HA 0.628 5.155 4.527 -0.000 0.000 0.332 51 F C -0.239 175.533 175.800 -0.047 0.000 1.167 51 F CA -0.596 57.382 58.000 -0.037 0.000 0.970 51 F CB 1.159 40.124 39.000 -0.059 0.000 1.234 51 F HN 0.678 nan 8.300 nan 0.000 0.453 52 G N 6.378 115.058 108.800 -0.199 0.000 2.564 52 G HA2 0.507 4.467 3.960 -0.000 0.000 0.282 52 G HA3 0.507 4.467 3.960 -0.000 0.000 0.282 52 G C -3.186 171.616 174.900 -0.164 0.000 1.469 52 G CA -1.138 43.912 45.100 -0.082 0.000 1.185 52 G HN 0.432 nan 8.290 nan 0.000 0.585 53 P HA 0.324 nan 4.420 nan 0.000 0.288 53 P C 1.050 178.356 177.300 0.011 0.000 1.291 53 P CA -0.534 62.523 63.100 -0.072 0.000 0.766 53 P CB 1.259 32.972 31.700 0.022 0.000 1.242 54 R N -0.509 120.022 120.500 0.051 0.000 2.142 54 R HA 0.078 4.418 4.340 -0.000 0.000 0.204 54 R C -0.131 176.230 176.300 0.101 0.000 1.059 54 R CA 0.514 56.647 56.100 0.056 0.000 1.055 54 R CB 0.175 30.494 30.300 0.032 0.000 0.976 54 R HN 0.476 nan 8.270 nan 0.000 0.483 55 D N -0.995 119.508 120.400 0.171 0.000 2.294 55 D HA 0.188 4.828 4.640 -0.000 0.000 0.250 55 D C 0.068 176.561 176.300 0.322 0.000 1.058 55 D CA -0.054 54.093 54.000 0.245 0.000 0.950 55 D CB 1.703 42.655 40.800 0.253 0.000 1.158 55 D HN 0.362 nan 8.370 nan 0.000 0.453 56 G N 0.676 109.651 108.800 0.293 0.000 3.899 56 G HA2 0.132 4.092 3.960 -0.000 0.000 0.293 56 G HA3 0.132 4.092 3.960 -0.000 0.000 0.293 56 G C 0.072 175.105 174.900 0.223 0.000 1.054 56 G CA -0.382 44.855 45.100 0.228 0.000 0.846 56 G HN 0.366 nan 8.290 nan 0.000 0.525 57 Y N -1.244 119.118 120.300 0.103 0.000 2.550 57 Y HA 0.514 5.064 4.550 -0.000 0.000 0.343 57 Y C 1.427 177.399 175.900 0.121 0.000 1.245 57 Y CA -1.250 56.902 58.100 0.086 0.000 1.462 57 Y CB 0.282 38.782 38.460 0.067 0.000 1.340 57 Y HN 0.031 nan 8.280 nan 0.000 0.604 58 A N 1.846 124.726 122.820 0.099 0.000 1.884 58 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 58 A C 1.871 179.441 177.584 -0.024 0.000 1.197 58 A CA 2.205 54.260 52.037 0.031 0.000 0.637 58 A CB -1.025 18.002 19.000 0.046 0.000 0.827 58 A HN 0.933 nan 8.150 nan 0.000 0.450 59 D N -0.675 119.727 120.400 0.002 0.000 2.221 59 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 59 D C 1.930 178.033 176.300 -0.329 0.000 0.982 59 D CA 1.400 55.392 54.000 -0.013 0.000 0.857 59 D CB -0.479 40.478 40.800 0.261 0.000 0.934 59 D HN 0.527 nan 8.370 nan 0.000 0.475 60 G N -0.003 108.114 108.800 -1.139 0.000 2.421 60 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 60 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 60 G C 1.366 176.111 174.900 -0.258 0.000 1.143 60 G CA -0.000 44.471 45.100 -1.048 0.000 0.784 60 G HN 0.291 nan 8.290 nan 0.000 0.541 61 W N 1.708 122.828 121.300 -0.301 0.000 2.518 61 W HA 0.202 4.862 4.660 -0.000 0.000 0.273 61 W C 2.242 178.691 176.519 -0.116 0.000 1.247 61 W CA 0.943 58.204 57.345 -0.141 0.000 1.288 61 W CB -0.121 29.276 29.460 -0.106 0.000 1.107 61 W HN 0.288 nan 8.180 nan 0.000 0.586 62 A N 1.503 124.389 122.820 0.110 0.000 1.873 62 A HA -0.288 4.032 4.320 -0.000 0.000 0.215 62 A C 1.973 179.533 177.584 -0.040 0.000 1.186 62 A CA 2.089 54.163 52.037 0.062 0.000 0.616 62 A CB -1.052 17.981 19.000 0.056 0.000 0.823 62 A HN 0.578 nan 8.150 nan 0.000 0.442 63 Q N -0.919 118.858 119.800 -0.039 0.000 2.369 63 Q HA 0.205 4.545 4.340 -0.000 0.000 0.206 63 Q C 1.791 177.690 176.000 -0.168 0.000 0.963 63 Q CA 1.043 56.831 55.803 -0.025 0.000 0.894 63 Q CB -0.337 28.456 28.738 0.091 0.000 0.965 63 Q HN 0.507 nan 8.270 nan 0.000 0.475 64 A N 1.472 124.112 122.820 -0.301 0.000 1.975 64 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 64 A C 2.287 179.447 177.584 -0.707 0.000 1.170 64 A CA 0.932 52.537 52.037 -0.721 0.000 0.656 64 A CB -0.739 17.922 19.000 -0.567 0.000 0.821 64 A HN 0.496 nan 8.150 nan 0.000 0.449 65 G N -1.363 107.136 108.800 -0.501 0.000 2.421 65 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.217 65 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.217 65 G C 1.622 176.373 174.900 -0.249 0.000 1.143 65 G CA 1.682 46.571 45.100 -0.352 0.000 0.784 65 G HN 0.464 nan 8.290 nan 0.000 0.541 66 T N 0.517 114.943 114.554 -0.212 0.000 2.896 66 T HA 0.209 4.559 4.350 -0.000 0.000 0.263 66 T C 2.701 177.292 174.700 -0.181 0.000 1.050 66 T CA 1.733 63.745 62.100 -0.147 0.000 1.140 66 T CB -0.376 68.439 68.868 -0.089 0.000 0.877 66 T HN 0.249 nan 8.240 nan 0.000 0.457 67 A N 1.780 124.428 122.820 -0.285 0.000 1.883 67 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 67 A C 2.426 179.843 177.584 -0.278 0.000 1.186 67 A CA 1.987 53.846 52.037 -0.296 0.000 0.624 67 A CB -0.780 17.882 19.000 -0.563 0.000 0.822 67 A HN 0.578 nan 8.150 nan 0.000 0.444 68 R N -0.490 119.784 120.500 -0.378 0.000 2.096 68 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 68 R C 2.246 178.456 176.300 -0.149 0.000 1.127 68 R CA 1.379 57.325 56.100 -0.256 0.000 0.968 68 R CB -0.369 29.757 30.300 -0.291 0.000 0.861 68 R HN 0.452 nan 8.270 nan 0.000 0.440 69 A N 1.009 123.744 122.820 -0.142 0.000 1.898 69 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 69 A C 2.166 179.720 177.584 -0.050 0.000 1.181 69 A CA 1.015 53.004 52.037 -0.081 0.000 0.620 69 A CB -0.444 18.511 19.000 -0.074 0.000 0.819 69 A HN 0.320 nan 8.150 nan 0.000 0.442 70 L N -1.077 120.109 121.223 -0.060 0.000 2.046 70 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 70 L C 2.570 179.433 176.870 -0.011 0.000 1.077 70 L CA 1.171 55.993 54.840 -0.030 0.000 0.747 70 L CB -0.591 41.448 42.059 -0.034 0.000 0.896 70 L HN 0.452 nan 8.230 nan 0.000 0.432 71 L N 0.443 121.649 121.223 -0.028 0.000 2.017 71 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 71 L C 2.350 179.218 176.870 -0.003 0.000 1.073 71 L CA 1.814 56.647 54.840 -0.013 0.000 0.745 71 L CB -0.968 41.077 42.059 -0.022 0.000 0.894 71 L HN 0.297 nan 8.230 nan 0.000 0.432 72 N N -0.949 117.743 118.700 -0.014 0.000 2.289 72 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 72 N C 1.650 177.175 175.510 0.026 0.000 1.016 72 N CA 1.423 54.471 53.050 -0.004 0.000 0.872 72 N CB 0.085 38.562 38.487 -0.016 0.000 0.973 72 N HN 0.454 nan 8.380 nan 0.000 0.433 73 S N 0.405 116.136 115.700 0.051 0.000 2.406 73 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 73 S C 1.973 176.683 174.600 0.184 0.000 1.020 73 S CA 0.602 58.883 58.200 0.135 0.000 0.965 73 S CB 0.008 63.277 63.200 0.116 0.000 0.798 73 S HN 0.395 nan 8.310 nan 0.000 0.488 74 M N 0.682 120.344 119.600 0.103 0.000 2.394 74 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 74 M C 1.805 178.130 176.300 0.042 0.000 1.073 74 M CA 0.776 56.131 55.300 0.093 0.000 1.111 74 M CB -0.382 32.247 32.600 0.048 0.000 1.401 74 M HN 0.154 nan 8.290 nan 0.000 0.448 75 V N 0.313 120.236 119.914 0.015 0.000 2.346 75 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 75 V C 2.260 178.321 176.094 -0.055 0.000 1.037 75 V CA 1.195 63.484 62.300 -0.018 0.000 1.029 75 V CB -0.494 31.319 31.823 -0.017 0.000 0.663 75 V HN 0.437 nan 8.190 nan 0.000 0.454 76 I N 1.630 122.159 120.570 -0.069 0.000 2.315 76 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 76 I C 2.188 178.106 176.117 -0.331 0.000 1.117 76 I CA 1.977 63.183 61.300 -0.155 0.000 1.404 76 I CB -1.061 36.863 38.000 -0.127 0.000 1.071 76 I HN 0.390 nan 8.210 nan 0.000 0.419 77 G N -0.279 108.293 108.800 -0.380 0.000 2.776 77 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.209 77 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.209 77 G C 1.435 176.195 174.900 -0.233 0.000 1.145 77 G CA 0.679 45.397 45.100 -0.636 0.000 0.791 77 G HN 0.387 nan 8.290 nan 0.000 0.530 78 V N 0.211 120.041 119.914 -0.141 0.000 3.455 78 V HA 0.008 4.128 4.120 -0.000 0.000 0.250 78 V C 2.788 178.831 176.094 -0.084 0.000 1.230 78 V CA 1.784 64.039 62.300 -0.076 0.000 1.105 78 V CB 0.427 32.228 31.823 -0.037 0.000 0.850 78 V HN 0.511 nan 8.190 nan 0.000 0.461 79 T N -1.880 112.612 114.554 -0.104 0.000 2.983 79 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 79 T C 1.552 176.191 174.700 -0.102 0.000 1.037 79 T CA 1.008 63.057 62.100 -0.085 0.000 1.142 79 T CB 0.200 69.026 68.868 -0.071 0.000 0.876 79 T HN 0.342 nan 8.240 nan 0.000 0.455 80 E N 1.042 121.150 120.200 -0.152 0.000 2.134 80 E HA 0.533 4.883 4.350 -0.000 0.000 0.194 80 E C 1.121 177.598 176.600 -0.205 0.000 0.937 80 E CA 1.015 57.320 56.400 -0.158 0.000 0.874 80 E CB -0.004 29.599 29.700 -0.162 0.000 0.853 80 E HN 0.770 nan 8.360 nan 0.000 0.471 81 G N -0.438 108.138 108.800 -0.373 0.000 2.525 81 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.685 81 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.685 81 G C -1.209 173.343 174.900 -0.579 0.000 1.290 81 G CA -0.765 44.073 45.100 -0.437 0.000 0.915 81 G HN 0.050 nan 8.290 nan 0.000 0.548 82 F N 0.607 120.554 119.950 -0.006 0.000 2.449 82 F HA 0.714 5.241 4.527 -0.000 0.000 0.342 82 F C 0.696 176.493 175.800 -0.004 0.000 1.127 82 F CA -0.167 57.830 58.000 -0.006 0.000 0.975 82 F CB 2.683 41.679 39.000 -0.006 0.000 1.146 82 F HN 0.599 nan 8.300 nan 0.000 0.444 83 T N 3.567 118.209 114.554 0.146 0.000 2.993 83 T HA 0.463 4.813 4.350 -0.000 0.000 0.312 83 T C -1.312 173.429 174.700 0.068 0.000 1.115 83 T CA -0.786 61.365 62.100 0.086 0.000 1.027 83 T CB 0.957 69.851 68.868 0.043 0.000 1.116 83 T HN 0.602 nan 8.240 nan 0.000 0.464 84 K N 3.554 123.985 120.400 0.052 0.000 2.376 84 K HA 0.505 4.825 4.320 -0.000 0.000 0.257 84 K C -0.689 175.926 176.600 0.026 0.000 0.939 84 K CA -1.178 55.131 56.287 0.037 0.000 0.809 84 K CB 1.478 33.995 32.500 0.030 0.000 1.121 84 K HN 0.278 nan 8.250 nan 0.000 0.425 85 K N 3.481 123.894 120.400 0.021 0.000 2.234 85 K HA 0.394 4.714 4.320 -0.000 0.000 0.277 85 K C -0.558 176.052 176.600 0.016 0.000 1.038 85 K CA -0.716 55.582 56.287 0.018 0.000 0.888 85 K CB 0.767 33.276 32.500 0.015 0.000 1.091 85 K HN 0.313 nan 8.250 nan 0.000 0.467 86 L N 2.008 123.240 121.223 0.016 0.000 2.341 86 L HA 0.422 4.762 4.340 -0.000 0.000 0.267 86 L C -0.139 176.742 176.870 0.019 0.000 1.009 86 L CA -0.567 54.283 54.840 0.017 0.000 0.819 86 L CB 1.907 43.976 42.059 0.015 0.000 1.323 86 L HN 0.546 nan 8.230 nan 0.000 0.425 87 Q N 2.746 122.558 119.800 0.021 0.000 2.347 87 Q HA 0.742 5.082 4.340 -0.000 0.000 0.271 87 Q C -1.381 174.636 176.000 0.029 0.000 1.064 87 Q CA -1.053 54.764 55.803 0.023 0.000 0.800 87 Q CB 2.564 31.315 28.738 0.021 0.000 1.304 87 Q HN 0.455 nan 8.270 nan 0.000 0.438 88 L N 0.421 121.663 121.223 0.030 0.000 2.325 88 L HA 0.827 5.167 4.340 -0.000 0.000 0.279 88 L C -0.760 176.134 176.870 0.039 0.000 1.054 88 L CA -0.926 53.936 54.840 0.038 0.000 0.804 88 L CB 0.789 42.871 42.059 0.038 0.000 1.200 88 L HN 0.610 nan 8.230 nan 0.000 0.436 89 V N 0.873 120.818 119.914 0.051 0.000 2.925 89 V HA 0.945 5.065 4.120 -0.000 0.000 0.311 89 V C 0.192 176.325 176.094 0.066 0.000 1.104 89 V CA -0.272 62.059 62.300 0.052 0.000 0.954 89 V CB 2.012 33.872 31.823 0.061 0.000 1.022 89 V HN 1.213 nan 8.190 nan 0.000 0.427 90 G N 1.419 110.249 108.800 0.051 0.000 2.505 90 G HA2 0.503 4.463 3.960 -0.000 0.000 0.292 90 G HA3 0.503 4.463 3.960 -0.000 0.000 0.292 90 G C -1.554 173.363 174.900 0.028 0.000 1.332 90 G CA -0.386 44.752 45.100 0.063 0.000 1.286 90 G HN 0.554 nan 8.290 nan 0.000 0.606 91 V N 3.155 123.077 119.914 0.014 0.000 2.284 91 V HA 0.736 4.856 4.120 -0.000 0.000 0.260 91 V C 1.160 177.266 176.094 0.019 0.000 1.084 91 V CA 1.234 63.506 62.300 -0.045 0.000 0.894 91 V CB -0.188 31.523 31.823 -0.187 0.000 1.119 91 V HN 1.722 nan 8.190 nan 0.000 0.484 92 G N 4.379 113.191 108.800 0.019 0.000 1.672 92 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.110 92 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.110 92 G C -0.704 174.191 174.900 -0.008 0.000 1.946 92 G CA -0.592 44.534 45.100 0.044 0.000 1.302 92 G HN 0.344 nan 8.290 nan 0.000 0.416 93 Y N 3.071 123.357 120.300 -0.025 0.000 2.341 93 Y HA 0.679 5.229 4.550 -0.000 0.000 0.340 93 Y C 1.166 177.061 175.900 -0.009 0.000 0.997 93 Y CA -0.620 57.467 58.100 -0.022 0.000 1.149 93 Y CB 1.001 39.441 38.460 -0.033 0.000 1.171 93 Y HN 0.238 nan 8.280 nan 0.000 0.494 94 R N 2.257 122.812 120.500 0.093 0.000 2.421 94 R HA 0.378 4.718 4.340 -0.000 0.000 0.305 94 R C -0.122 176.228 176.300 0.083 0.000 1.039 94 R CA -0.233 55.906 56.100 0.065 0.000 1.003 94 R CB 0.411 30.727 30.300 0.027 0.000 0.959 94 R HN 0.761 nan 8.270 nan 0.000 0.427 95 A N 2.896 125.760 122.820 0.075 0.000 2.350 95 A HA 0.387 4.707 4.320 -0.000 0.000 0.293 95 A C 0.251 177.868 177.584 0.054 0.000 1.231 95 A CA -0.429 51.651 52.037 0.072 0.000 0.883 95 A CB 0.550 19.594 19.000 0.073 0.000 1.133 95 A HN 0.792 nan 8.150 nan 0.000 0.533 96 A N 3.127 125.977 122.820 0.050 0.000 2.437 96 A HA 0.472 4.792 4.320 -0.000 0.000 0.303 96 A C 0.094 177.699 177.584 0.035 0.000 1.324 96 A CA -0.231 51.828 52.037 0.038 0.000 0.983 96 A CB -0.084 18.937 19.000 0.034 0.000 1.142 96 A HN 1.589 nan 8.150 nan 0.000 0.541 97 V N 4.880 124.813 119.914 0.031 0.000 2.348 97 V HA 0.370 4.490 4.120 -0.000 0.000 0.270 97 V C -0.029 176.079 176.094 0.023 0.000 1.037 97 V CA -0.231 62.086 62.300 0.029 0.000 0.872 97 V CB 0.444 32.285 31.823 0.030 0.000 1.002 97 V HN 0.879 nan 8.190 nan 0.000 0.464 98 K N 4.308 124.720 120.400 0.020 0.000 2.185 98 K HA 0.543 4.863 4.320 -0.000 0.000 0.240 98 K C 1.249 177.859 176.600 0.017 0.000 0.983 98 K CA -0.230 56.068 56.287 0.017 0.000 0.873 98 K CB 1.501 34.010 32.500 0.015 0.000 1.118 98 K HN 0.640 nan 8.250 nan 0.000 0.441 99 G N 0.784 109.594 108.800 0.016 0.000 2.564 99 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 99 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 99 G C 0.673 175.584 174.900 0.017 0.000 1.124 99 G CA 0.784 45.894 45.100 0.017 0.000 0.764 99 G HN 0.497 nan 8.290 nan 0.000 0.550 100 N N -0.838 117.871 118.700 0.014 0.000 2.523 100 N HA 0.142 4.882 4.740 -0.000 0.000 0.209 100 N C 0.130 175.644 175.510 0.007 0.000 1.039 100 N CA 0.613 53.669 53.050 0.011 0.000 1.002 100 N CB 0.574 39.066 38.487 0.007 0.000 1.270 100 N HN 0.092 nan 8.380 nan 0.000 0.481 101 V N 1.897 121.813 119.914 0.003 0.000 3.049 101 V HA 0.415 4.535 4.120 -0.000 0.000 0.309 101 V C -0.497 175.599 176.094 0.004 0.000 1.148 101 V CA -1.076 61.221 62.300 -0.006 0.000 0.990 101 V CB 2.824 34.636 31.823 -0.018 0.000 1.039 101 V HN 0.203 nan 8.190 nan 0.000 0.430 102 I N 0.594 121.165 120.570 0.002 0.000 2.428 102 I HA 0.665 4.835 4.170 -0.000 0.000 0.289 102 I C -0.454 175.680 176.117 0.028 0.000 1.019 102 I CA 0.081 61.394 61.300 0.021 0.000 1.351 102 I CB 0.998 39.016 38.000 0.030 0.000 1.412 102 I HN 0.591 nan 8.210 nan 0.000 0.513 103 N N 5.115 123.839 118.700 0.039 0.000 2.381 103 N HA 0.668 5.408 4.740 -0.000 0.000 0.294 103 N C -0.650 174.898 175.510 0.063 0.000 1.216 103 N CA -0.806 52.273 53.050 0.048 0.000 0.803 103 N CB 1.690 40.199 38.487 0.037 0.000 1.372 103 N HN 0.803 nan 8.380 nan 0.000 0.500 104 L N -0.743 120.521 121.223 0.068 0.000 3.597 104 L HA -0.205 4.135 4.340 -0.000 0.000 0.440 104 L C -0.621 176.291 176.870 0.071 0.000 1.277 104 L CA 0.058 54.939 54.840 0.068 0.000 0.852 104 L CB -2.188 39.925 42.059 0.088 0.000 1.708 104 L HN 0.626 nan 8.230 nan 0.000 0.885 105 S N -0.341 115.422 115.700 0.105 0.000 2.416 105 S HA 0.607 5.077 4.470 -0.000 0.000 0.287 105 S C 1.133 175.776 174.600 0.070 0.000 1.139 105 S CA -0.288 57.989 58.200 0.128 0.000 1.058 105 S CB 1.490 64.802 63.200 0.188 0.000 0.967 105 S HN 0.458 nan 8.310 nan 0.000 0.495 106 L N 1.672 122.873 121.223 -0.038 0.000 5.051 106 L HA -0.285 4.054 4.340 -0.000 0.000 0.432 106 L C 1.432 177.954 176.870 -0.581 0.000 1.055 106 L CA 0.743 55.447 54.840 -0.227 0.000 1.095 106 L CB -1.956 39.975 42.059 -0.213 0.000 1.957 106 L HN 1.178 nan 8.230 nan 0.000 0.727 107 G N -1.990 106.494 108.800 -0.526 0.000 2.184 107 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.206 107 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.206 107 G C 0.039 174.681 174.900 -0.431 0.000 0.995 107 G CA -0.074 44.597 45.100 -0.714 0.000 0.651 107 G HN 0.128 nan 8.290 nan 0.000 0.511 108 F N 2.196 122.066 119.950 -0.133 0.000 2.529 108 F HA 0.403 4.930 4.527 -0.000 0.000 0.365 108 F C 1.993 177.751 175.800 -0.071 0.000 1.102 108 F CA 0.381 58.338 58.000 -0.072 0.000 1.271 108 F CB 1.377 40.366 39.000 -0.018 0.000 1.120 108 F HN 0.155 nan 8.300 nan 0.000 0.579 109 S N 1.155 116.922 115.700 0.113 0.000 2.428 109 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 109 S C 0.532 175.046 174.600 -0.144 0.000 1.014 109 S CA 0.558 58.718 58.200 -0.067 0.000 0.957 109 S CB -0.447 62.650 63.200 -0.172 0.000 0.784 109 S HN 0.530 nan 8.310 nan 0.000 0.499 110 H N 3.389 122.504 119.070 0.075 0.000 2.489 110 H HA 0.456 5.012 4.556 -0.000 0.000 0.322 110 H C -2.388 172.946 175.328 0.010 0.000 1.091 110 H CA -1.884 54.176 56.048 0.020 0.000 1.291 110 H CB 0.944 30.695 29.762 -0.019 0.000 1.436 110 H HN 0.344 nan 8.280 nan 0.000 0.480 111 P HA 0.074 nan 4.420 nan 0.000 0.275 111 P C -0.463 176.824 177.300 -0.021 0.000 1.227 111 P CA -0.374 62.753 63.100 0.045 0.000 0.781 111 P CB 1.306 33.024 31.700 0.029 0.000 0.906 112 V N 3.431 123.308 119.914 -0.062 0.000 2.398 112 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 112 V C 0.251 176.185 176.094 -0.267 0.000 1.026 112 V CA -0.155 62.028 62.300 -0.195 0.000 0.868 112 V CB 1.074 32.816 31.823 -0.136 0.000 0.982 112 V HN 0.769 nan 8.190 nan 0.000 0.443 113 D N 1.698 121.843 120.400 -0.425 0.000 2.592 113 D HA 0.597 5.237 4.640 -0.000 0.000 0.263 113 D C -0.874 175.202 176.300 -0.372 0.000 1.132 113 D CA -0.632 53.187 54.000 -0.302 0.000 0.996 113 D CB 1.616 42.329 40.800 -0.145 0.000 1.442 113 D HN 0.513 nan 8.370 nan 0.000 0.486 114 H N -0.364 118.606 119.070 -0.167 0.000 3.086 114 H HA 0.222 4.778 4.556 -0.000 0.000 0.353 114 H C -1.536 173.807 175.328 0.026 0.000 1.134 114 H CA -0.554 55.505 56.048 0.018 0.000 1.248 114 H CB 1.889 31.785 29.762 0.223 0.000 1.878 114 H HN 0.627 nan 8.280 nan 0.000 0.527 115 Q N 4.579 124.321 119.800 -0.096 0.000 2.289 115 Q HA 0.154 4.494 4.340 -0.000 0.000 0.273 115 Q C -0.437 175.696 176.000 0.221 0.000 1.029 115 Q CA -0.449 55.371 55.803 0.028 0.000 0.896 115 Q CB 0.587 29.277 28.738 -0.079 0.000 1.182 115 Q HN 0.582 nan 8.270 nan 0.000 0.385 116 L N 8.199 129.511 121.223 0.147 0.000 2.456 116 L HA 0.336 4.676 4.340 -0.000 0.000 0.277 116 L C -1.980 174.944 176.870 0.091 0.000 1.124 116 L CA -1.506 53.409 54.840 0.124 0.000 0.880 116 L CB 0.548 42.650 42.059 0.073 0.000 1.192 116 L HN 0.628 nan 8.230 nan 0.000 0.463 117 P HA 0.305 nan 4.420 nan 0.000 0.277 117 P C 0.104 177.426 177.300 0.037 0.000 1.240 117 P CA 0.288 63.428 63.100 0.066 0.000 0.798 117 P CB 1.327 33.075 31.700 0.079 0.000 0.979 118 A N 1.985 124.820 122.820 0.025 0.000 5.920 118 A HA -0.056 4.264 4.320 -0.000 0.000 0.295 118 A C 0.693 178.289 177.584 0.019 0.000 1.933 118 A CA 1.018 53.065 52.037 0.017 0.000 0.728 118 A CB -2.168 16.838 19.000 0.009 0.000 1.235 118 A HN 0.919 nan 8.150 nan 0.000 0.386 119 G N -0.602 108.209 108.800 0.017 0.000 4.106 119 G HA2 0.640 4.600 3.960 -0.000 0.000 0.344 119 G HA3 0.640 4.600 3.960 -0.000 0.000 0.344 119 G C -0.187 174.726 174.900 0.023 0.000 1.477 119 G CA 0.543 45.655 45.100 0.020 0.000 1.068 119 G HN 1.782 nan 8.290 nan 0.000 0.488 120 I N -1.206 119.378 120.570 0.024 0.000 2.846 120 I HA 0.762 4.931 4.170 -0.000 0.000 0.307 120 I C -0.744 175.389 176.117 0.026 0.000 1.053 120 I CA -1.283 60.033 61.300 0.028 0.000 1.050 120 I CB 1.644 39.660 38.000 0.027 0.000 1.239 120 I HN 0.044 nan 8.210 nan 0.000 0.439 121 T N 3.288 117.858 114.554 0.027 0.000 2.799 121 T HA 0.729 5.079 4.350 -0.000 0.000 0.286 121 T C 0.090 174.804 174.700 0.023 0.000 0.973 121 T CA -0.167 61.948 62.100 0.024 0.000 1.035 121 T CB 0.611 69.492 68.868 0.022 0.000 0.932 121 T HN 0.936 nan 8.240 nan 0.000 0.469 122 A N 4.619 127.452 122.820 0.021 0.000 2.985 122 A HA 0.372 4.692 4.320 -0.000 0.000 0.303 122 A C 0.371 177.966 177.584 0.018 0.000 1.048 122 A CA -0.706 51.343 52.037 0.020 0.000 1.016 122 A CB -0.329 18.683 19.000 0.020 0.000 1.118 122 A HN 0.925 nan 8.150 nan 0.000 0.529 123 E N 0.059 120.269 120.200 0.017 0.000 2.493 123 E HA 0.194 4.544 4.350 -0.000 0.000 0.255 123 E C -0.056 176.553 176.600 0.015 0.000 0.999 123 E CA -0.145 56.265 56.400 0.015 0.000 0.934 123 E CB -0.035 29.673 29.700 0.014 0.000 0.940 123 E HN 0.547 nan 8.360 nan 0.000 0.473 124 C N 3.646 122.955 119.300 0.015 0.000 2.335 124 C HA 0.558 5.018 4.460 -0.000 0.000 0.318 124 C C -1.992 173.006 174.990 0.013 0.000 1.150 124 C CA -2.309 56.718 59.018 0.015 0.000 1.466 124 C CB 0.005 27.755 27.740 0.017 0.000 2.024 124 C HN 0.687 nan 8.230 nan 0.000 0.429 125 P HA 0.189 nan 4.420 nan 0.000 0.271 125 P C 0.473 177.779 177.300 0.010 0.000 1.218 125 P CA 0.419 63.525 63.100 0.010 0.000 0.780 125 P CB 0.738 32.443 31.700 0.009 0.000 0.901 126 T N 0.377 114.936 114.554 0.009 0.000 3.738 126 T HA 0.161 4.511 4.350 -0.000 0.000 0.231 126 T C 0.401 175.106 174.700 0.008 0.000 0.967 126 T CA -0.092 62.013 62.100 0.009 0.000 1.227 126 T CB -0.882 67.990 68.868 0.007 0.000 1.136 126 T HN 0.682 nan 8.240 nan 0.000 0.807 127 Q N -0.027 119.779 119.800 0.010 0.000 2.488 127 Q HA 0.322 4.662 4.340 -0.000 0.000 0.403 127 Q C 0.739 176.746 176.000 0.011 0.000 0.566 127 Q CA -0.651 55.157 55.803 0.009 0.000 0.986 127 Q CB 0.093 28.835 28.738 0.007 0.000 0.948 127 Q HN 0.117 nan 8.270 nan 0.000 0.436 128 T N -1.004 113.556 114.554 0.011 0.000 3.014 128 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 128 T C -0.518 174.191 174.700 0.015 0.000 1.060 128 T CA 0.287 62.395 62.100 0.014 0.000 1.040 128 T CB 0.144 69.019 68.868 0.011 0.000 0.971 128 T HN 0.356 nan 8.240 nan 0.000 0.497 129 E N 1.404 121.612 120.200 0.013 0.000 2.191 129 E HA 0.600 4.950 4.350 -0.000 0.000 0.274 129 E C -0.555 176.053 176.600 0.014 0.000 0.948 129 E CA -0.753 55.655 56.400 0.014 0.000 0.802 129 E CB 2.081 31.788 29.700 0.012 0.000 1.137 129 E HN 0.552 nan 8.360 nan 0.000 0.397 130 I N -1.392 119.188 120.570 0.015 0.000 2.969 130 I HA 0.688 4.858 4.170 -0.000 0.000 0.307 130 I C -0.882 175.244 176.117 0.016 0.000 1.149 130 I CA -1.275 60.035 61.300 0.016 0.000 1.008 130 I CB 2.042 40.052 38.000 0.017 0.000 1.232 130 I HN 0.298 nan 8.210 nan 0.000 0.435 131 V N 2.352 122.276 119.914 0.016 0.000 2.709 131 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 131 V C -1.294 174.812 176.094 0.021 0.000 1.062 131 V CA -0.639 61.672 62.300 0.018 0.000 0.901 131 V CB 1.643 33.476 31.823 0.018 0.000 1.003 131 V HN 0.661 nan 8.190 nan 0.000 0.425 132 L N 4.404 125.642 121.223 0.024 0.000 2.366 132 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 132 L C -0.073 176.820 176.870 0.038 0.000 1.010 132 L CA 0.009 54.864 54.840 0.026 0.000 0.879 132 L CB 1.196 43.265 42.059 0.017 0.000 1.228 132 L HN 0.854 nan 8.230 nan 0.000 0.439 133 K N 1.298 121.723 120.400 0.042 0.000 2.203 133 K HA 0.917 5.237 4.320 -0.000 0.000 0.251 133 K C -0.240 176.400 176.600 0.066 0.000 0.944 133 K CA -0.543 55.780 56.287 0.060 0.000 0.829 133 K CB 2.030 34.558 32.500 0.047 0.000 1.125 133 K HN 0.634 nan 8.250 nan 0.000 0.430 134 G N 0.264 109.125 108.800 0.102 0.000 2.606 134 G HA2 0.501 4.460 3.960 -0.000 0.000 0.300 134 G HA3 0.501 4.460 3.960 -0.000 0.000 0.300 134 G C -0.681 174.319 174.900 0.166 0.000 1.360 134 G CA -0.096 45.062 45.100 0.097 0.000 0.783 134 G HN 0.588 nan 8.290 nan 0.000 0.484 135 A N -1.273 121.627 122.820 0.134 0.000 1.973 135 A HA 0.366 4.686 4.320 -0.000 0.000 0.210 135 A C 0.780 178.467 177.584 0.171 0.000 1.200 135 A CA 0.935 53.084 52.037 0.187 0.000 0.707 135 A CB -0.057 19.006 19.000 0.105 0.000 0.862 135 A HN 0.499 nan 8.150 nan 0.000 0.461 136 D N -0.056 120.361 120.400 0.028 0.000 2.264 136 D HA 0.161 4.801 4.640 -0.000 0.000 0.250 136 D C 0.639 176.770 176.300 -0.282 0.000 1.113 136 D CA -0.083 53.859 54.000 -0.096 0.000 0.871 136 D CB 1.408 42.172 40.800 -0.061 0.000 1.167 136 D HN 0.254 nan 8.370 nan 0.000 0.447 137 K N 2.565 122.639 120.400 -0.544 0.000 2.076 137 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 137 K C 1.966 178.359 176.600 -0.344 0.000 1.051 137 K CA 0.821 56.664 56.287 -0.740 0.000 0.949 137 K CB 0.111 32.014 32.500 -0.994 0.000 0.726 137 K HN 0.522 nan 8.250 nan 0.000 0.443 138 Q N -0.042 119.620 119.800 -0.231 0.000 2.364 138 Q HA -0.077 4.263 4.340 -0.000 0.000 0.207 138 Q C 1.501 177.442 176.000 -0.099 0.000 0.970 138 Q CA 1.149 56.870 55.803 -0.137 0.000 0.888 138 Q CB 0.087 28.767 28.738 -0.097 0.000 0.951 138 Q HN 0.092 nan 8.270 nan 0.000 0.469 139 V N 1.377 121.231 119.914 -0.101 0.000 2.426 139 V HA -0.141 3.979 4.120 -0.000 0.000 0.242 139 V C 2.200 178.262 176.094 -0.053 0.000 1.036 139 V CA 1.181 63.447 62.300 -0.057 0.000 1.044 139 V CB -0.393 31.407 31.823 -0.038 0.000 0.688 139 V HN 0.527 nan 8.190 nan 0.000 0.462 140 I N 0.939 121.467 120.570 -0.070 0.000 2.614 140 I HA 0.041 4.211 4.170 -0.000 0.000 0.258 140 I C 2.079 178.168 176.117 -0.046 0.000 1.189 140 I CA 1.905 63.181 61.300 -0.040 0.000 1.462 140 I CB -1.345 36.646 38.000 -0.014 0.000 1.092 140 I HN 0.108 nan 8.210 nan 0.000 0.442 141 G N -0.157 108.599 108.800 -0.072 0.000 2.492 141 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.214 141 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.214 141 G C 1.563 176.428 174.900 -0.058 0.000 1.147 141 G CA 0.600 45.663 45.100 -0.061 0.000 0.809 141 G HN 0.441 nan 8.290 nan 0.000 0.533 142 Q N 0.442 120.207 119.800 -0.059 0.000 2.020 142 Q HA 0.007 4.347 4.340 -0.000 0.000 0.198 142 Q C 2.474 178.417 176.000 -0.095 0.000 0.974 142 Q CA 1.687 57.455 55.803 -0.058 0.000 0.829 142 Q CB -0.779 27.941 28.738 -0.030 0.000 0.894 142 Q HN 0.169 nan 8.270 nan 0.000 0.433 143 V N 0.413 120.276 119.914 -0.085 0.000 2.392 143 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 143 V C 1.977 178.000 176.094 -0.118 0.000 1.059 143 V CA 2.267 64.492 62.300 -0.124 0.000 1.051 143 V CB -0.811 30.982 31.823 -0.050 0.000 0.658 143 V HN 0.500 nan 8.190 nan 0.000 0.455 144 A N -0.462 122.316 122.820 -0.070 0.000 1.968 144 A HA 0.101 4.420 4.320 -0.000 0.000 0.217 144 A C 2.372 179.922 177.584 -0.056 0.000 1.169 144 A CA 1.832 53.841 52.037 -0.047 0.000 0.638 144 A CB -0.797 18.188 19.000 -0.025 0.000 0.812 144 A HN 0.827 nan 8.150 nan 0.000 0.446 145 A N -0.193 122.584 122.820 -0.072 0.000 1.930 145 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 145 A C 1.728 179.254 177.584 -0.097 0.000 1.176 145 A CA 1.504 53.498 52.037 -0.070 0.000 0.632 145 A CB -0.358 18.603 19.000 -0.065 0.000 0.819 145 A HN 0.454 nan 8.150 nan 0.000 0.445 146 D N -0.328 119.976 120.400 -0.161 0.000 2.183 146 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 146 D C 1.792 178.033 176.300 -0.097 0.000 0.969 146 D CA 0.916 54.783 54.000 -0.222 0.000 0.842 146 D CB -0.176 40.261 40.800 -0.604 0.000 0.957 146 D HN 0.339 nan 8.370 nan 0.000 0.484 147 L N 1.301 122.476 121.223 -0.080 0.000 2.083 147 L HA -0.112 4.227 4.340 -0.000 0.000 0.209 147 L C 2.202 179.100 176.870 0.047 0.000 1.083 147 L CA 1.551 56.400 54.840 0.014 0.000 0.752 147 L CB -0.326 41.730 42.059 -0.005 0.000 0.899 147 L HN -0.144 nan 8.230 nan 0.000 0.433 148 R N -1.026 119.479 120.500 0.008 0.000 2.127 148 R HA 0.007 4.347 4.340 -0.000 0.000 0.217 148 R C 2.125 178.429 176.300 0.007 0.000 1.074 148 R CA 0.909 57.018 56.100 0.015 0.000 0.991 148 R CB -0.177 30.121 30.300 -0.003 0.000 0.895 148 R HN 0.422 nan 8.270 nan 0.000 0.450 149 A N 0.409 123.208 122.820 -0.034 0.000 1.883 149 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 149 A C 1.749 179.282 177.584 -0.085 0.000 1.186 149 A CA 1.224 53.203 52.037 -0.096 0.000 0.624 149 A CB -0.817 18.075 19.000 -0.181 0.000 0.822 149 A HN 0.451 nan 8.150 nan 0.000 0.444 150 Y N -0.396 119.904 120.300 0.001 0.000 2.421 150 Y HA -0.025 4.525 4.550 -0.000 0.000 0.292 150 Y C 2.376 178.284 175.900 0.014 0.000 1.136 150 Y CA 0.992 59.100 58.100 0.012 0.000 1.255 150 Y CB 0.029 38.508 38.460 0.033 0.000 0.991 150 Y HN 0.179 nan 8.280 nan 0.000 0.552 151 R N 0.514 121.110 120.500 0.160 0.000 2.323 151 R HA 0.010 4.350 4.340 -0.000 0.000 0.198 151 R C 0.533 176.882 176.300 0.081 0.000 0.988 151 R CA 0.062 56.231 56.100 0.116 0.000 1.041 151 R CB -0.183 30.171 30.300 0.089 0.000 0.926 151 R HN 0.205 nan 8.270 nan 0.000 0.476 152 R N 2.208 122.738 120.500 0.051 0.000 2.267 152 R HA 0.154 4.494 4.340 -0.000 0.000 0.319 152 R C -2.299 174.012 176.300 0.019 0.000 1.067 152 R CA -1.675 54.434 56.100 0.014 0.000 0.936 152 R CB 0.603 30.886 30.300 -0.028 0.000 1.006 152 R HN -0.206 nan 8.270 nan 0.000 0.452 153 P HA -0.092 nan 4.420 nan 0.000 0.255 153 P C -0.152 177.137 177.300 -0.018 0.000 1.173 153 P CA 0.327 63.448 63.100 0.035 0.000 0.780 153 P CB 0.608 32.330 31.700 0.036 0.000 0.758 154 E N 3.666 123.854 120.200 -0.020 0.000 2.028 154 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 154 E C -0.893 175.654 176.600 -0.088 0.000 0.988 154 E CA 1.154 57.514 56.400 -0.066 0.000 0.799 154 E CB -1.935 27.730 29.700 -0.059 0.000 0.755 154 E HN 0.508 nan 8.360 nan 0.000 0.447 155 P HA -0.080 nan 4.420 nan 0.000 0.272 155 P C -0.350 176.965 177.300 0.026 0.000 1.248 155 P CA 0.250 63.396 63.100 0.076 0.000 0.799 155 P CB 0.129 31.913 31.700 0.139 0.000 0.997 156 Y N -0.123 120.190 120.300 0.022 0.000 2.971 156 Y HA 0.089 4.639 4.550 0.000 0.000 0.384 156 Y C 0.935 176.847 175.900 0.019 0.000 1.166 156 Y CA 0.116 58.225 58.100 0.015 0.000 1.973 156 Y CB -0.967 37.499 38.460 0.010 0.000 2.082 156 Y HN 0.071 nan 8.280 nan 0.000 0.420 157 K N -0.405 120.056 120.400 0.100 0.000 2.425 157 K HA 0.634 4.954 4.320 -0.000 0.000 0.259 157 K C 0.428 177.046 176.600 0.030 0.000 0.978 157 K CA -0.772 55.559 56.287 0.074 0.000 0.883 157 K CB 1.394 33.943 32.500 0.082 0.000 1.110 157 K HN 0.332 nan 8.250 nan 0.000 0.436 158 G N 3.130 111.943 108.800 0.021 0.000 2.732 158 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.244 158 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.244 158 G C -0.094 174.787 174.900 -0.031 0.000 1.226 158 G CA -0.601 44.494 45.100 -0.007 0.000 0.860 158 G HN 0.823 nan 8.290 nan 0.000 0.583 159 K N -0.988 119.379 120.400 -0.054 0.000 2.525 159 K HA 0.608 4.928 4.320 -0.000 0.000 0.262 159 K C 1.397 177.905 176.600 -0.154 0.000 1.049 159 K CA -0.009 56.221 56.287 -0.095 0.000 0.961 159 K CB -0.045 32.403 32.500 -0.087 0.000 1.258 159 K HN 1.329 nan 8.250 nan 0.000 0.501 160 G N -0.665 107.974 108.800 -0.268 0.000 3.078 160 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.227 160 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.227 160 G C 0.998 175.545 174.900 -0.588 0.000 1.306 160 G CA 0.622 45.484 45.100 -0.397 0.000 0.841 160 G HN 0.603 nan 8.290 nan 0.000 0.530 161 V N 1.922 121.671 119.914 -0.276 0.000 2.719 161 V HA 0.291 4.410 4.120 -0.000 0.000 0.252 161 V C 0.968 177.029 176.094 -0.056 0.000 1.065 161 V CA 1.812 64.042 62.300 -0.116 0.000 1.086 161 V CB -0.267 31.546 31.823 -0.018 0.000 0.700 161 V HN 0.384 nan 8.190 nan 0.000 0.467 162 R N 0.190 120.619 120.500 -0.118 0.000 2.423 162 R HA 0.253 4.593 4.340 -0.000 0.000 0.293 162 R C 0.251 176.542 176.300 -0.016 0.000 1.196 162 R CA -0.305 55.803 56.100 0.014 0.000 1.262 162 R CB 0.311 30.628 30.300 0.027 0.000 1.116 162 R HN 0.449 nan 8.270 nan 0.000 0.566 163 Y N 0.850 121.167 120.300 0.028 0.000 2.220 163 Y HA -0.006 4.544 4.550 -0.000 0.000 0.291 163 Y C 1.611 177.531 175.900 0.032 0.000 1.129 163 Y CA 0.481 58.597 58.100 0.027 0.000 1.161 163 Y CB -0.332 38.142 38.460 0.024 0.000 0.997 163 Y HN 0.471 nan 8.280 nan 0.000 0.522 164 A N 1.514 124.465 122.820 0.217 0.000 2.567 164 A HA 0.128 4.448 4.320 -0.000 0.000 0.263 164 A C -0.338 177.311 177.584 0.108 0.000 1.030 164 A CA 1.276 53.397 52.037 0.139 0.000 0.833 164 A CB -1.010 18.062 19.000 0.121 0.000 0.924 164 A HN 0.502 nan 8.150 nan 0.000 0.518 165 D N 0.750 121.206 120.400 0.094 0.000 2.721 165 D HA 0.163 4.803 4.640 -0.000 0.000 0.221 165 D C -0.937 175.400 176.300 0.062 0.000 1.208 165 D CA -0.357 53.687 54.000 0.073 0.000 0.755 165 D CB 0.653 41.489 40.800 0.060 0.000 1.732 165 D HN 0.536 nan 8.370 nan 0.000 0.490 166 E N 3.130 123.362 120.200 0.054 0.000 1.986 166 E HA 0.467 4.817 4.350 -0.000 0.000 0.264 166 E C -0.727 175.892 176.600 0.032 0.000 1.023 166 E CA -0.658 55.767 56.400 0.043 0.000 0.834 166 E CB 0.695 30.420 29.700 0.042 0.000 1.111 166 E HN 0.269 nan 8.360 nan 0.000 0.417 167 V N 3.448 123.380 119.914 0.030 0.000 2.904 167 V HA 0.131 4.251 4.120 -0.000 0.000 0.305 167 V C 0.263 176.367 176.094 0.018 0.000 1.067 167 V CA -0.790 61.523 62.300 0.021 0.000 1.044 167 V CB 1.590 33.427 31.823 0.023 0.000 1.050 167 V HN 0.449 nan 8.190 nan 0.000 0.475 168 V N 4.185 124.106 119.914 0.012 0.000 2.488 168 V HA 0.250 4.370 4.120 -0.000 0.000 0.277 168 V C 1.285 177.387 176.094 0.013 0.000 1.046 168 V CA 0.095 62.402 62.300 0.011 0.000 0.986 168 V CB 0.869 32.697 31.823 0.007 0.000 0.989 168 V HN 0.885 nan 8.190 nan 0.000 0.475 169 R N 3.915 124.424 120.500 0.015 0.000 2.055 169 R HA 0.026 4.365 4.340 -0.000 0.000 0.228 169 R C 0.831 177.139 176.300 0.014 0.000 1.143 169 R CA 1.512 57.620 56.100 0.015 0.000 0.945 169 R CB 0.006 30.315 30.300 0.014 0.000 0.841 169 R HN 0.708 nan 8.270 nan 0.000 0.429 170 T N 0.255 114.817 114.554 0.015 0.000 2.893 170 T HA 0.375 4.725 4.350 -0.000 0.000 0.291 170 T C -1.048 173.664 174.700 0.020 0.000 1.028 170 T CA -0.837 61.273 62.100 0.015 0.000 0.995 170 T CB 1.611 70.488 68.868 0.015 0.000 1.051 170 T HN 0.105 nan 8.240 nan 0.000 0.470 171 K N 0.000 120.413 120.400 0.021 0.000 2.780 171 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 171 K CA 0.000 56.304 56.287 0.028 0.000 0.838 171 K CB 0.000 32.514 32.500 0.023 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543