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 3g3b_1_E DATA FIRST_RESID 1 DATA SEQUENCE AcPSQCScSG TTVDCSGKSL ASVPTGIPTT TQVLYLYDNR ITKLEPGVFD DATA SEQUENCE RLTQLTRLDL DNNQLTVLPA GVFDKLTQLT QLSLNDNQLK SIPRGAFDNL DATA SEQUENCE RSLTHIWLLN NPWDXXXXXI LYLSRWISQH PWLVFGYLNL DHDSARCSGT DATA SEQUENCE NTPVRAVTKA STSP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 c N 1.791 120.394 118.600 0.003 0.000 2.307 2 c HA 0.728 5.298 4.570 -0.001 0.000 0.340 2 c C -2.221 171.871 174.090 0.004 0.000 1.275 2 c CA -1.580 54.752 56.329 0.004 0.000 1.811 2 c CB -0.060 42.452 42.510 0.004 0.000 2.372 2 c HN 0.585 nan 8.230 nan 0.000 0.531 3 P HA 0.060 nan 4.420 nan 0.000 0.265 3 P C 0.621 177.922 177.300 0.002 0.000 1.187 3 P CA 0.463 63.565 63.100 0.005 0.000 0.766 3 P CB 0.603 32.308 31.700 0.008 0.000 0.820 4 S N 1.467 117.168 115.700 0.001 0.000 2.419 4 S HA -0.209 4.261 4.470 -0.001 0.000 0.235 4 S C 1.454 176.053 174.600 -0.002 0.000 1.019 4 S CA 1.333 59.532 58.200 -0.001 0.000 0.982 4 S CB -0.377 62.822 63.200 -0.002 0.000 0.789 4 S HN 0.601 nan 8.310 nan 0.000 0.490 5 Q N -0.462 119.336 119.800 -0.003 0.000 2.354 5 Q HA 0.114 4.454 4.340 -0.001 0.000 0.203 5 Q C 0.578 176.574 176.000 -0.006 0.000 0.933 5 Q CA 0.300 56.100 55.803 -0.006 0.000 0.901 5 Q CB 0.017 28.750 28.738 -0.007 0.000 1.007 5 Q HN 0.486 nan 8.270 nan 0.000 0.495 6 C N 0.524 119.823 119.300 -0.001 0.000 2.347 6 C HA 0.547 5.007 4.460 -0.001 0.000 0.366 6 C C 0.527 175.520 174.990 0.006 0.000 1.241 6 C CA -0.947 58.072 59.018 0.002 0.000 2.360 6 C CB 1.317 29.061 27.740 0.007 0.000 2.290 6 C HN 0.214 nan 8.230 nan 0.000 0.587 7 S N -0.517 115.191 115.700 0.014 0.000 2.537 7 S HA 0.676 5.145 4.470 -0.001 0.000 0.301 7 S C -0.955 173.658 174.600 0.022 0.000 1.092 7 S CA -0.533 57.679 58.200 0.019 0.000 1.048 7 S CB 1.020 64.235 63.200 0.026 0.000 1.053 7 S HN 0.816 nan 8.310 nan 0.000 0.501 8 c N 1.797 120.406 118.600 0.016 0.000 2.547 8 c HA 0.852 5.422 4.570 -0.001 0.000 0.313 8 c C -0.032 174.065 174.090 0.011 0.000 1.191 8 c CA -0.575 55.759 56.329 0.009 0.000 1.474 8 c CB 1.415 43.927 42.510 0.003 0.000 2.081 8 c HN 0.858 nan 8.230 nan 0.000 0.476 9 S N 1.144 116.849 115.700 0.008 0.000 2.619 9 S HA 0.714 5.184 4.470 -0.001 0.000 0.280 9 S C 0.433 175.033 174.600 0.001 0.000 1.150 9 S CA 0.514 58.720 58.200 0.010 0.000 0.978 9 S CB 1.577 64.790 63.200 0.022 0.000 1.041 9 S HN 1.633 nan 8.310 nan 0.000 0.485 10 G N 2.977 111.777 108.800 0.001 0.000 2.661 10 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.327 10 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.327 10 G C 0.742 175.635 174.900 -0.011 0.000 1.320 10 G CA 1.010 46.108 45.100 -0.003 0.000 0.997 10 G HN 1.385 nan 8.290 nan 0.000 0.543 11 T N -2.105 112.438 114.554 -0.018 0.000 3.312 11 T HA 0.513 4.862 4.350 -0.001 0.000 0.251 11 T C 0.449 175.115 174.700 -0.057 0.000 1.012 11 T CA 0.960 63.043 62.100 -0.029 0.000 0.925 11 T CB 0.101 68.955 68.868 -0.024 0.000 1.049 11 T HN 0.614 nan 8.240 nan 0.000 0.583 12 T N 1.918 116.435 114.554 -0.061 0.000 2.770 12 T HA 0.559 4.909 4.350 -0.001 0.000 0.283 12 T C -0.597 174.046 174.700 -0.095 0.000 0.988 12 T CA -0.443 61.588 62.100 -0.115 0.000 0.957 12 T CB 1.632 70.450 68.868 -0.084 0.000 0.930 12 T HN 0.118 nan 8.240 nan 0.000 0.443 13 V N 3.701 123.527 119.914 -0.146 0.000 2.448 13 V HA 0.428 4.547 4.120 -0.001 0.000 0.295 13 V C -0.580 175.469 176.094 -0.075 0.000 1.025 13 V CA -0.772 61.482 62.300 -0.076 0.000 0.859 13 V CB 1.836 33.631 31.823 -0.047 0.000 0.988 13 V HN 0.805 nan 8.190 nan 0.000 0.431 14 D N 3.548 123.968 120.400 0.034 0.000 2.461 14 D HA 0.339 4.978 4.640 -0.001 0.000 0.240 14 D C 0.192 176.524 176.300 0.054 0.000 1.094 14 D CA -0.274 53.813 54.000 0.146 0.000 0.868 14 D CB 1.223 42.183 40.800 0.267 0.000 1.062 14 D HN 0.521 nan 8.370 nan 0.000 0.530 15 C N 2.691 122.009 119.300 0.030 0.000 2.688 15 C HA 0.242 4.702 4.460 -0.001 0.000 0.297 15 C C 1.052 175.982 174.990 -0.100 0.000 1.308 15 C CA -0.520 58.487 59.018 -0.018 0.000 1.726 15 C CB -1.994 25.752 27.740 0.010 0.000 1.982 15 C HN 0.629 nan 8.230 nan 0.000 0.604 16 S N 0.559 116.124 115.700 -0.225 0.000 2.579 16 S HA 0.450 4.919 4.470 -0.001 0.000 0.275 16 S C 1.047 175.467 174.600 -0.300 0.000 1.345 16 S CA 0.774 58.677 58.200 -0.496 0.000 1.031 16 S CB 0.524 62.949 63.200 -1.292 0.000 0.892 16 S HN 1.444 nan 8.310 nan 0.000 0.529 17 G N 1.473 110.121 108.800 -0.253 0.000 2.323 17 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.292 17 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.292 17 G C 0.030 174.884 174.900 -0.077 0.000 1.040 17 G CA 0.522 45.547 45.100 -0.126 0.000 0.942 17 G HN 0.815 nan 8.290 nan 0.000 0.506 18 K N -0.258 120.103 120.400 -0.065 0.000 2.706 18 K HA 0.418 4.737 4.320 -0.001 0.000 0.203 18 K C 1.338 177.923 176.600 -0.025 0.000 1.102 18 K CA 0.275 56.538 56.287 -0.040 0.000 1.058 18 K CB 0.573 33.050 32.500 -0.039 0.000 0.779 18 K HN 0.416 nan 8.250 nan 0.000 0.483 19 S N 0.734 116.421 115.700 -0.022 0.000 3.477 19 S HA -0.194 4.276 4.470 -0.001 0.000 0.357 19 S C 0.236 174.832 174.600 -0.008 0.000 1.083 19 S CA 0.502 58.695 58.200 -0.012 0.000 1.042 19 S CB -1.533 61.661 63.200 -0.010 0.000 0.911 19 S HN 0.360 nan 8.310 nan 0.000 0.490 20 L N -0.219 120.999 121.223 -0.008 0.000 2.436 20 L HA 0.447 4.787 4.340 -0.001 0.000 0.265 20 L C 1.204 178.076 176.870 0.005 0.000 1.168 20 L CA 0.429 55.268 54.840 -0.002 0.000 0.815 20 L CB 0.591 42.651 42.059 0.001 0.000 1.109 20 L HN 0.302 nan 8.230 nan 0.000 0.462 21 A N 0.890 123.712 122.820 0.003 0.000 2.324 21 A HA 0.318 4.638 4.320 -0.001 0.000 0.220 21 A C 0.529 178.116 177.584 0.004 0.000 1.209 21 A CA 0.569 52.609 52.037 0.004 0.000 0.918 21 A CB 0.234 19.233 19.000 -0.001 0.000 0.959 21 A HN 0.706 nan 8.150 nan 0.000 0.507 22 S N -1.933 113.768 115.700 0.002 0.000 2.688 22 S HA 0.556 5.026 4.470 -0.001 0.000 0.275 22 S C -0.831 173.770 174.600 0.002 0.000 1.175 22 S CA -0.528 57.670 58.200 -0.004 0.000 0.818 22 S CB 0.853 64.038 63.200 -0.025 0.000 1.157 22 S HN 0.368 nan 8.310 nan 0.000 0.482 23 V N 2.871 122.778 119.914 -0.010 0.000 2.521 23 V HA 0.293 4.412 4.120 -0.001 0.000 0.286 23 V C -1.857 174.235 176.094 -0.003 0.000 1.034 23 V CA -0.789 61.517 62.300 0.009 0.000 1.045 23 V CB -0.326 31.483 31.823 -0.023 0.000 0.974 23 V HN 0.782 nan 8.190 nan 0.000 0.480 24 P HA 0.117 nan 4.420 nan 0.000 0.271 24 P C 0.025 177.327 177.300 0.003 0.000 1.238 24 P CA -0.062 63.041 63.100 0.006 0.000 0.794 24 P CB 0.295 32.003 31.700 0.013 0.000 0.959 25 T N -0.340 114.214 114.554 -0.000 0.000 2.928 25 T HA 0.491 4.840 4.350 -0.001 0.000 0.284 25 T C 0.552 175.254 174.700 0.004 0.000 1.008 25 T CA 0.659 62.758 62.100 -0.002 0.000 1.057 25 T CB 0.266 69.130 68.868 -0.007 0.000 1.018 25 T HN 0.766 nan 8.240 nan 0.000 0.493 26 G N 3.377 112.181 108.800 0.006 0.000 2.298 26 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.287 26 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.287 26 G C 0.126 175.035 174.900 0.015 0.000 1.075 26 G CA -0.422 44.684 45.100 0.009 0.000 0.960 26 G HN 0.691 nan 8.290 nan 0.000 0.502 27 I N 0.511 121.095 120.570 0.024 0.000 2.452 27 I HA 0.167 4.337 4.170 -0.001 0.000 0.287 27 I C -1.383 174.750 176.117 0.026 0.000 1.079 27 I CA -1.914 59.403 61.300 0.029 0.000 1.387 27 I CB 0.102 38.134 38.000 0.053 0.000 1.404 27 I HN -0.050 nan 8.210 nan 0.000 0.522 28 P HA -0.036 nan 4.420 nan 0.000 0.267 28 P C 1.093 178.406 177.300 0.021 0.000 1.195 28 P CA 0.266 63.375 63.100 0.015 0.000 0.773 28 P CB 0.490 32.194 31.700 0.008 0.000 0.837 29 T N -3.261 111.306 114.554 0.022 0.000 3.081 29 T HA -0.044 4.306 4.350 -0.001 0.000 0.250 29 T C 1.164 175.877 174.700 0.022 0.000 1.100 29 T CA 0.934 63.051 62.100 0.029 0.000 1.038 29 T CB -1.088 67.798 68.868 0.030 0.000 0.962 29 T HN 0.437 nan 8.240 nan 0.000 0.516 30 T N -0.339 114.224 114.554 0.014 0.000 3.160 30 T HA 0.103 4.452 4.350 -0.001 0.000 0.257 30 T C 0.775 175.476 174.700 0.001 0.000 1.147 30 T CA -0.033 62.072 62.100 0.009 0.000 1.064 30 T CB -0.773 68.098 68.868 0.006 0.000 0.949 30 T HN 0.273 nan 8.240 nan 0.000 0.526 31 T N 2.888 117.442 114.554 0.001 0.000 2.870 31 T HA 0.164 4.513 4.350 -0.001 0.000 0.300 31 T C 0.947 175.632 174.700 -0.025 0.000 0.989 31 T CA -0.151 61.940 62.100 -0.015 0.000 1.139 31 T CB 1.207 70.069 68.868 -0.011 0.000 0.920 31 T HN 0.397 nan 8.240 nan 0.000 0.537 32 Q N 1.609 121.381 119.800 -0.047 0.000 2.423 32 Q HA 0.200 4.540 4.340 -0.001 0.000 0.231 32 Q C -0.040 175.905 176.000 -0.091 0.000 0.894 32 Q CA 0.298 56.070 55.803 -0.051 0.000 0.938 32 Q CB 0.832 29.548 28.738 -0.037 0.000 1.079 32 Q HN 0.394 nan 8.270 nan 0.000 0.552 33 V N 2.257 122.085 119.914 -0.145 0.000 2.378 33 V HA 0.334 4.454 4.120 -0.001 0.000 0.288 33 V C -1.103 174.769 176.094 -0.371 0.000 1.016 33 V CA -0.662 61.480 62.300 -0.264 0.000 0.840 33 V CB 1.743 33.380 31.823 -0.310 0.000 0.994 33 V HN 0.109 nan 8.190 nan 0.000 0.431 34 L N 6.656 127.678 121.223 -0.336 0.000 2.377 34 L HA 0.616 4.956 4.340 -0.001 0.000 0.270 34 L C -1.328 175.459 176.870 -0.139 0.000 0.991 34 L CA -0.262 54.432 54.840 -0.244 0.000 0.851 34 L CB 1.185 43.192 42.059 -0.086 0.000 1.218 34 L HN 0.518 nan 8.230 nan 0.000 0.420 35 Y N 6.037 126.367 120.300 0.051 0.000 2.425 35 Y HA 0.441 4.990 4.550 -0.001 0.000 0.347 35 Y C 0.443 176.347 175.900 0.007 0.000 0.976 35 Y CA -0.889 57.261 58.100 0.084 0.000 1.190 35 Y CB 0.925 39.447 38.460 0.103 0.000 1.136 35 Y HN 0.492 nan 8.280 nan 0.000 0.517 36 L N 4.817 126.165 121.223 0.208 0.000 3.202 36 L HA 0.233 4.573 4.340 -0.001 0.000 0.278 36 L C -0.479 176.452 176.870 0.102 0.000 1.268 36 L CA -0.595 54.313 54.840 0.113 0.000 1.034 36 L CB -0.195 41.965 42.059 0.167 0.000 1.407 36 L HN 0.582 nan 8.230 nan 0.000 0.581 37 Y N -2.684 117.664 120.300 0.081 0.000 2.326 37 Y HA 0.440 4.990 4.550 -0.001 0.000 0.324 37 Y C 0.715 176.625 175.900 0.016 0.000 1.291 37 Y CA -1.381 56.740 58.100 0.035 0.000 1.348 37 Y CB 0.235 38.688 38.460 -0.012 0.000 1.294 37 Y HN 0.167 nan 8.280 nan 0.000 0.525 38 D N 0.671 121.188 120.400 0.195 0.000 2.697 38 D HA -0.252 4.388 4.640 -0.001 0.000 0.238 38 D C -1.365 174.934 176.300 -0.001 0.000 1.152 38 D CA 1.324 55.375 54.000 0.086 0.000 0.666 38 D CB -1.263 39.602 40.800 0.108 0.000 1.037 38 D HN 0.907 nan 8.370 nan 0.000 0.423 39 N N -0.597 118.116 118.700 0.021 0.000 3.294 39 N HA 0.535 5.275 4.740 -0.001 0.000 0.355 39 N C -0.010 175.513 175.510 0.022 0.000 1.497 39 N CA -0.982 52.074 53.050 0.009 0.000 0.707 39 N CB 0.759 39.251 38.487 0.008 0.000 1.732 39 N HN -0.111 nan 8.380 nan 0.000 0.640 40 R N 0.702 121.212 120.500 0.017 0.000 2.767 40 R HA 0.384 4.724 4.340 -0.001 0.000 0.377 40 R C -0.776 175.536 176.300 0.020 0.000 1.151 40 R CA -0.279 55.831 56.100 0.016 0.000 1.046 40 R CB -0.803 29.502 30.300 0.008 0.000 1.404 40 R HN 0.510 nan 8.270 nan 0.000 0.580 41 I N 1.653 122.242 120.570 0.033 0.000 2.452 41 I HA -0.038 4.132 4.170 -0.001 0.000 0.287 41 I C 1.700 177.838 176.117 0.035 0.000 1.079 41 I CA 0.425 61.747 61.300 0.037 0.000 1.387 41 I CB 1.233 39.270 38.000 0.061 0.000 1.404 41 I HN 0.152 nan 8.210 nan 0.000 0.522 42 T N 2.409 116.975 114.554 0.021 0.000 3.000 42 T HA 0.257 4.606 4.350 -0.001 0.000 0.248 42 T C 0.705 175.413 174.700 0.013 0.000 1.034 42 T CA 0.006 62.115 62.100 0.016 0.000 1.060 42 T CB 0.472 69.343 68.868 0.006 0.000 0.983 42 T HN 0.280 nan 8.240 nan 0.000 0.482 43 K N 0.721 121.125 120.400 0.008 0.000 2.435 43 K HA 0.663 4.983 4.320 -0.001 0.000 0.251 43 K C -1.433 175.161 176.600 -0.010 0.000 0.954 43 K CA -0.638 55.647 56.287 -0.003 0.000 0.820 43 K CB 2.788 35.279 32.500 -0.015 0.000 1.292 43 K HN 0.201 nan 8.250 nan 0.000 0.436 44 L N 1.395 122.603 121.223 -0.026 0.000 2.365 44 L HA 0.336 4.676 4.340 -0.001 0.000 0.273 44 L C 0.164 176.975 176.870 -0.099 0.000 1.000 44 L CA -0.846 53.957 54.840 -0.061 0.000 0.819 44 L CB 1.932 43.965 42.059 -0.043 0.000 1.284 44 L HN 0.347 nan 8.230 nan 0.000 0.418 45 E N 3.554 123.675 120.200 -0.131 0.000 2.259 45 E HA 0.223 4.572 4.350 -0.001 0.000 0.281 45 E C -2.270 174.239 176.600 -0.152 0.000 1.037 45 E CA -1.650 54.675 56.400 -0.124 0.000 0.854 45 E CB 1.100 30.733 29.700 -0.111 0.000 1.051 45 E HN 0.207 nan 8.360 nan 0.000 0.409 46 P HA -0.122 nan 4.420 nan 0.000 0.259 46 P C 0.619 177.851 177.300 -0.115 0.000 1.155 46 P CA 1.146 64.179 63.100 -0.112 0.000 0.759 46 P CB 0.230 31.881 31.700 -0.083 0.000 0.753 47 G N 2.269 111.001 108.800 -0.113 0.000 2.155 47 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.257 47 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.257 47 G C 1.025 175.850 174.900 -0.124 0.000 0.983 47 G CA 0.140 45.192 45.100 -0.081 0.000 0.676 47 G HN 0.537 nan 8.290 nan 0.000 0.528 48 V N -0.915 118.842 119.914 -0.260 0.000 2.453 48 V HA -0.112 4.007 4.120 -0.001 0.000 0.252 48 V C 2.234 178.078 176.094 -0.417 0.000 1.068 48 V CA 2.997 65.047 62.300 -0.416 0.000 1.070 48 V CB -0.391 31.052 31.823 -0.633 0.000 0.664 48 V HN 0.481 nan 8.190 nan 0.000 0.461 49 F N -0.437 119.531 119.950 0.031 0.000 2.717 49 F HA 0.234 4.761 4.527 -0.001 0.000 0.295 49 F C 1.838 177.669 175.800 0.051 0.000 1.117 49 F CA 0.302 58.338 58.000 0.060 0.000 1.361 49 F CB -0.756 38.315 39.000 0.118 0.000 1.112 49 F HN 0.151 nan 8.300 nan 0.000 0.594 50 D N 1.045 121.542 120.400 0.162 0.000 2.286 50 D HA -0.240 4.399 4.640 -0.001 0.000 0.195 50 D C 2.171 178.528 176.300 0.095 0.000 1.012 50 D CA 1.519 55.584 54.000 0.109 0.000 0.901 50 D CB -0.201 40.629 40.800 0.049 0.000 0.903 50 D HN 0.400 nan 8.370 nan 0.000 0.451 51 R N -0.015 120.537 120.500 0.088 0.000 2.200 51 R HA 0.050 4.390 4.340 -0.001 0.000 0.208 51 R C 0.726 177.077 176.300 0.084 0.000 1.033 51 R CA 0.398 56.540 56.100 0.070 0.000 1.000 51 R CB -0.237 30.092 30.300 0.050 0.000 0.906 51 R HN 0.162 nan 8.270 nan 0.000 0.462 52 L N 3.411 124.709 121.223 0.125 0.000 2.512 52 L HA 0.217 4.556 4.340 -0.001 0.000 0.247 52 L C 0.808 177.731 176.870 0.090 0.000 1.204 52 L CA -0.421 54.487 54.840 0.114 0.000 1.153 52 L CB 1.029 43.189 42.059 0.167 0.000 1.415 52 L HN 0.235 nan 8.230 nan 0.000 0.406 53 T N -3.826 110.769 114.554 0.069 0.000 3.043 53 T HA -0.066 4.283 4.350 -0.001 0.000 0.263 53 T C 1.536 176.261 174.700 0.041 0.000 1.094 53 T CA 0.264 62.400 62.100 0.059 0.000 1.127 53 T CB 0.116 69.016 68.868 0.053 0.000 0.905 53 T HN 0.243 nan 8.240 nan 0.000 0.490 54 Q N 0.608 120.427 119.800 0.031 0.000 2.482 54 Q HA 0.321 4.661 4.340 -0.001 0.000 0.209 54 Q C 0.503 176.506 176.000 0.005 0.000 0.961 54 Q CA 0.022 55.836 55.803 0.018 0.000 0.945 54 Q CB -0.444 28.301 28.738 0.013 0.000 1.012 54 Q HN 0.593 nan 8.270 nan 0.000 0.515 55 L N 1.344 122.568 121.223 0.002 0.000 2.462 55 L HA -0.014 4.326 4.340 -0.001 0.000 0.272 55 L C 1.457 178.312 176.870 -0.025 0.000 1.166 55 L CA 0.338 55.163 54.840 -0.025 0.000 0.880 55 L CB 0.679 42.711 42.059 -0.045 0.000 1.142 55 L HN 0.138 nan 8.230 nan 0.000 0.473 56 T N -0.325 114.209 114.554 -0.034 0.000 3.000 56 T HA 0.104 4.453 4.350 -0.001 0.000 0.248 56 T C 0.635 175.319 174.700 -0.027 0.000 1.034 56 T CA -0.278 61.809 62.100 -0.021 0.000 1.060 56 T CB 0.240 69.102 68.868 -0.009 0.000 0.983 56 T HN 0.523 nan 8.240 nan 0.000 0.482 57 R N 0.142 120.613 120.500 -0.048 0.000 2.538 57 R HA 0.666 5.006 4.340 -0.001 0.000 0.292 57 R C -2.290 173.965 176.300 -0.074 0.000 1.008 57 R CA -1.022 55.056 56.100 -0.037 0.000 0.896 57 R CB 1.539 31.833 30.300 -0.009 0.000 1.187 57 R HN 0.205 nan 8.270 nan 0.000 0.440 58 L N 3.679 124.862 121.223 -0.068 0.000 2.404 58 L HA 0.496 4.835 4.340 -0.001 0.000 0.272 58 L C -1.775 175.096 176.870 0.001 0.000 0.980 58 L CA -0.319 54.467 54.840 -0.091 0.000 0.836 58 L CB 1.982 43.897 42.059 -0.239 0.000 1.238 58 L HN 0.656 nan 8.230 nan 0.000 0.408 59 D N 5.639 126.106 120.400 0.111 0.000 2.373 59 D HA 0.424 5.064 4.640 -0.001 0.000 0.227 59 D C 0.392 176.811 176.300 0.198 0.000 1.091 59 D CA 0.193 54.297 54.000 0.173 0.000 0.840 59 D CB 1.406 42.398 40.800 0.321 0.000 1.060 59 D HN 0.513 nan 8.370 nan 0.000 0.502 60 L N 1.924 123.247 121.223 0.167 0.000 3.014 60 L HA 0.176 4.515 4.340 -0.001 0.000 0.263 60 L C 0.414 177.394 176.870 0.183 0.000 1.207 60 L CA -0.459 54.499 54.840 0.197 0.000 1.017 60 L CB -0.051 42.145 42.059 0.229 0.000 1.360 60 L HN 0.296 nan 8.230 nan 0.000 0.560 61 D N -0.711 119.789 120.400 0.167 0.000 2.344 61 D HA 0.014 4.654 4.640 -0.001 0.000 0.244 61 D C -0.027 176.358 176.300 0.142 0.000 1.134 61 D CA -0.370 53.709 54.000 0.133 0.000 0.930 61 D CB 0.727 41.568 40.800 0.067 0.000 1.175 61 D HN 0.016 nan 8.370 nan 0.000 0.437 62 N N 0.369 119.134 118.700 0.108 0.000 2.758 62 N HA -0.171 4.569 4.740 -0.001 0.000 0.248 62 N C -0.683 174.880 175.510 0.090 0.000 1.076 62 N CA 0.531 53.638 53.050 0.094 0.000 0.696 62 N CB -1.482 37.067 38.487 0.104 0.000 0.979 62 N HN 0.581 nan 8.380 nan 0.000 0.550 63 N N 0.140 118.890 118.700 0.083 0.000 3.084 63 N HA 0.353 5.093 4.740 -0.001 0.000 0.336 63 N C 0.333 175.869 175.510 0.043 0.000 1.391 63 N CA -0.269 52.821 53.050 0.066 0.000 0.712 63 N CB 0.471 39.009 38.487 0.084 0.000 1.248 63 N HN 0.100 nan 8.380 nan 0.000 0.545 64 Q N 0.242 120.063 119.800 0.035 0.000 2.038 64 Q HA 0.335 4.675 4.340 -0.001 0.000 0.240 64 Q C -1.031 174.976 176.000 0.012 0.000 0.831 64 Q CA -0.145 55.667 55.803 0.015 0.000 1.068 64 Q CB 0.618 29.362 28.738 0.010 0.000 1.241 64 Q HN 0.339 nan 8.270 nan 0.000 0.435 65 L N 1.729 122.968 121.223 0.027 0.000 2.578 65 L HA -0.045 4.295 4.340 -0.001 0.000 0.279 65 L C 1.436 178.310 176.870 0.006 0.000 1.227 65 L CA 0.893 55.752 54.840 0.033 0.000 0.900 65 L CB 0.431 42.532 42.059 0.071 0.000 1.144 65 L HN 0.403 nan 8.230 nan 0.000 0.496 66 T N -0.332 114.225 114.554 0.006 0.000 3.018 66 T HA 0.215 4.565 4.350 -0.001 0.000 0.246 66 T C 0.303 175.007 174.700 0.006 0.000 1.026 66 T CA -0.077 62.020 62.100 -0.006 0.000 1.081 66 T CB 0.653 69.517 68.868 -0.006 0.000 0.970 66 T HN 0.322 nan 8.240 nan 0.000 0.475 67 V N 0.647 120.570 119.914 0.016 0.000 3.147 67 V HA 0.565 4.684 4.120 -0.001 0.000 0.299 67 V C -2.047 174.055 176.094 0.013 0.000 1.302 67 V CA -1.401 60.909 62.300 0.017 0.000 1.015 67 V CB 2.300 34.123 31.823 -0.001 0.000 1.086 67 V HN 0.433 nan 8.190 nan 0.000 0.437 68 L N 6.015 127.237 121.223 -0.002 0.000 2.329 68 L HA 0.604 4.944 4.340 -0.001 0.000 0.279 68 L C -2.308 174.500 176.870 -0.104 0.000 1.014 68 L CA -1.822 52.987 54.840 -0.052 0.000 0.814 68 L CB 2.169 44.190 42.059 -0.063 0.000 1.257 68 L HN 0.490 nan 8.230 nan 0.000 0.424 69 P HA 0.063 nan 4.420 nan 0.000 0.267 69 P C -0.222 176.977 177.300 -0.168 0.000 1.209 69 P CA -0.247 62.776 63.100 -0.129 0.000 0.763 69 P CB 0.795 32.419 31.700 -0.127 0.000 0.816 70 A N 3.564 126.298 122.820 -0.144 0.000 2.616 70 A HA 0.279 4.599 4.320 -0.001 0.000 0.234 70 A C 1.643 179.136 177.584 -0.150 0.000 1.024 70 A CA 0.892 52.835 52.037 -0.157 0.000 0.758 70 A CB -1.321 17.604 19.000 -0.125 0.000 0.939 70 A HN 0.990 nan 8.150 nan 0.000 0.510 71 G N 0.785 109.492 108.800 -0.155 0.000 2.166 71 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.260 71 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.260 71 G C 0.968 175.805 174.900 -0.106 0.000 0.986 71 G CA 0.900 45.939 45.100 -0.102 0.000 0.683 71 G HN 1.863 nan 8.290 nan 0.000 0.527 72 V N -0.970 118.802 119.914 -0.238 0.000 2.720 72 V HA 0.068 4.188 4.120 -0.001 0.000 0.256 72 V C 1.957 177.965 176.094 -0.144 0.000 1.082 72 V CA 2.464 64.595 62.300 -0.282 0.000 1.101 72 V CB -0.397 31.138 31.823 -0.480 0.000 0.693 72 V HN 0.428 nan 8.190 nan 0.000 0.479 73 F N -0.578 119.458 119.950 0.143 0.000 2.653 73 F HA 0.319 4.845 4.527 -0.001 0.000 0.304 73 F C 1.615 177.478 175.800 0.105 0.000 1.092 73 F CA -0.591 57.492 58.000 0.139 0.000 1.279 73 F CB -0.418 38.671 39.000 0.149 0.000 1.044 73 F HN 0.180 nan 8.300 nan 0.000 0.564 74 D N 0.613 121.136 120.400 0.205 0.000 2.178 74 D HA -0.129 4.511 4.640 -0.001 0.000 0.201 74 D C 1.928 178.308 176.300 0.133 0.000 0.980 74 D CA 1.270 55.356 54.000 0.143 0.000 0.842 74 D CB 0.065 40.911 40.800 0.077 0.000 0.948 74 D HN -0.006 nan 8.370 nan 0.000 0.472 75 K N -0.191 120.292 120.400 0.137 0.000 2.400 75 K HA 0.188 4.507 4.320 -0.001 0.000 0.194 75 K C 0.473 177.141 176.600 0.114 0.000 1.033 75 K CA 0.060 56.414 56.287 0.113 0.000 1.021 75 K CB 0.109 32.672 32.500 0.104 0.000 0.808 75 K HN 0.167 nan 8.250 nan 0.000 0.505 76 L N 2.057 123.364 121.223 0.139 0.000 2.583 76 L HA 0.126 4.466 4.340 -0.001 0.000 0.239 76 L C 0.663 177.585 176.870 0.087 0.000 1.347 76 L CA -0.103 54.799 54.840 0.103 0.000 1.246 76 L CB -0.770 41.347 42.059 0.097 0.000 1.496 76 L HN 0.115 nan 8.230 nan 0.000 0.413 77 T N -3.990 110.614 114.554 0.082 0.000 3.118 77 T HA -0.050 4.299 4.350 -0.001 0.000 0.260 77 T C 1.260 175.999 174.700 0.064 0.000 1.139 77 T CA 0.521 62.669 62.100 0.080 0.000 1.085 77 T CB 0.102 69.015 68.868 0.075 0.000 0.934 77 T HN 0.474 nan 8.240 nan 0.000 0.518 78 Q N 0.024 119.854 119.800 0.049 0.000 2.179 78 Q HA 0.349 4.689 4.340 -0.001 0.000 0.213 78 Q C -0.474 175.541 176.000 0.025 0.000 0.833 78 Q CA -0.319 55.506 55.803 0.038 0.000 0.990 78 Q CB 0.546 29.303 28.738 0.031 0.000 1.132 78 Q HN 0.398 nan 8.270 nan 0.000 0.493 79 L N 1.687 122.920 121.223 0.017 0.000 2.278 79 L HA 0.102 4.442 4.340 -0.001 0.000 0.287 79 L C 1.226 178.098 176.870 0.004 0.000 1.072 79 L CA 0.518 55.351 54.840 -0.012 0.000 0.819 79 L CB 1.057 43.083 42.059 -0.056 0.000 1.176 79 L HN 0.046 nan 8.230 nan 0.000 0.435 80 T N 0.999 115.565 114.554 0.019 0.000 3.031 80 T HA 0.178 4.528 4.350 -0.001 0.000 0.254 80 T C 0.562 175.309 174.700 0.078 0.000 1.060 80 T CA 0.276 62.410 62.100 0.057 0.000 1.135 80 T CB -0.008 68.903 68.868 0.071 0.000 0.896 80 T HN 0.608 nan 8.240 nan 0.000 0.472 81 Q N 0.488 120.321 119.800 0.055 0.000 2.323 81 Q HA 0.706 5.046 4.340 -0.001 0.000 0.271 81 Q C -2.106 173.936 176.000 0.071 0.000 1.048 81 Q CA -0.924 54.952 55.803 0.121 0.000 0.792 81 Q CB 2.848 31.679 28.738 0.155 0.000 1.280 81 Q HN 0.275 nan 8.270 nan 0.000 0.441 82 L N 1.719 123.009 121.223 0.111 0.000 2.491 82 L HA 0.490 4.830 4.340 -0.001 0.000 0.267 82 L C -1.281 175.707 176.870 0.196 0.000 0.971 82 L CA -0.119 54.726 54.840 0.008 0.000 0.857 82 L CB 2.147 44.051 42.059 -0.259 0.000 1.226 82 L HN 0.670 nan 8.230 nan 0.000 0.408 83 S N 4.751 120.568 115.700 0.194 0.000 2.442 83 S HA 0.685 5.154 4.470 -0.001 0.000 0.297 83 S C 0.215 174.928 174.600 0.188 0.000 1.131 83 S CA -0.712 57.638 58.200 0.250 0.000 1.092 83 S CB 1.313 64.548 63.200 0.058 0.000 0.998 83 S HN 0.705 nan 8.310 nan 0.000 0.478 84 L N 1.895 123.265 121.223 0.244 0.000 3.135 84 L HA 0.226 4.566 4.340 -0.001 0.000 0.279 84 L C 0.743 177.752 176.870 0.232 0.000 1.200 84 L CA -0.469 54.519 54.840 0.247 0.000 1.016 84 L CB -0.127 42.122 42.059 0.317 0.000 1.391 84 L HN 0.755 nan 8.230 nan 0.000 0.588 85 N N 0.133 118.977 118.700 0.239 0.000 2.297 85 N HA -0.109 4.631 4.740 -0.001 0.000 0.232 85 N C -0.429 175.163 175.510 0.137 0.000 1.311 85 N CA 0.126 53.297 53.050 0.202 0.000 0.897 85 N CB 0.206 38.830 38.487 0.229 0.000 1.137 85 N HN 0.029 nan 8.380 nan 0.000 0.449 86 D N -1.271 119.198 120.400 0.115 0.000 2.802 86 D HA -0.186 4.454 4.640 -0.001 0.000 0.229 86 D C -0.804 175.520 176.300 0.039 0.000 1.203 86 D CA 0.911 54.958 54.000 0.078 0.000 0.712 86 D CB -1.291 39.572 40.800 0.105 0.000 0.973 86 D HN 0.636 nan 8.370 nan 0.000 0.407 87 N N -0.508 118.184 118.700 -0.014 0.000 3.455 87 N HA 0.413 5.153 4.740 -0.001 0.000 0.358 87 N C 0.054 175.505 175.510 -0.098 0.000 1.580 87 N CA -0.799 52.233 53.050 -0.030 0.000 0.692 87 N CB 0.774 39.262 38.487 0.001 0.000 1.978 87 N HN -0.100 nan 8.380 nan 0.000 0.651 88 Q N 0.351 120.088 119.800 -0.105 0.000 2.139 88 Q HA 0.342 4.681 4.340 -0.001 0.000 0.219 88 Q C -0.694 175.203 176.000 -0.172 0.000 0.805 88 Q CA -0.153 55.575 55.803 -0.126 0.000 1.024 88 Q CB 0.290 28.990 28.738 -0.064 0.000 1.163 88 Q HN 0.460 nan 8.270 nan 0.000 0.485 89 L N 1.292 122.373 121.223 -0.237 0.000 2.525 89 L HA -0.042 4.298 4.340 -0.001 0.000 0.278 89 L C 1.556 178.209 176.870 -0.362 0.000 1.218 89 L CA 0.559 55.255 54.840 -0.240 0.000 0.878 89 L CB 0.440 42.376 42.059 -0.205 0.000 1.127 89 L HN -0.121 nan 8.230 nan 0.000 0.492 90 K N 0.953 121.331 120.400 -0.035 0.000 2.350 90 K HA 0.161 4.481 4.320 -0.001 0.000 0.196 90 K C 0.414 177.250 176.600 0.394 0.000 1.084 90 K CA 0.487 56.837 56.287 0.104 0.000 0.967 90 K CB 0.913 33.453 32.500 0.067 0.000 0.950 90 K HN 0.803 nan 8.250 nan 0.000 0.512 91 S N -0.392 115.552 115.700 0.406 0.000 2.688 91 S HA 0.563 5.032 4.470 -0.001 0.000 0.275 91 S C -0.968 173.845 174.600 0.355 0.000 1.175 91 S CA -0.973 57.462 58.200 0.392 0.000 0.818 91 S CB 1.551 64.863 63.200 0.187 0.000 1.157 91 S HN -0.091 nan 8.310 nan 0.000 0.482 92 I N 1.616 122.290 120.570 0.173 0.000 2.474 92 I HA 0.516 4.686 4.170 -0.001 0.000 0.294 92 I C -2.574 173.483 176.117 -0.100 0.000 1.005 92 I CA -2.227 59.099 61.300 0.042 0.000 1.113 92 I CB 1.186 39.156 38.000 -0.050 0.000 1.289 92 I HN 0.533 nan 8.210 nan 0.000 0.436 93 P HA 0.211 nan 4.420 nan 0.000 0.271 93 P C -0.194 176.717 177.300 -0.647 0.000 1.218 93 P CA -0.531 62.382 63.100 -0.313 0.000 0.780 93 P CB 0.578 32.125 31.700 -0.256 0.000 0.901 94 R N 1.851 122.006 120.500 -0.576 0.000 2.480 94 R HA 0.262 4.601 4.340 -0.001 0.000 0.303 94 R C 1.094 176.932 176.300 -0.770 0.000 0.985 94 R CA 1.268 56.898 56.100 -0.784 0.000 1.051 94 R CB -0.967 29.140 30.300 -0.322 0.000 0.935 94 R HN 0.849 nan 8.270 nan 0.000 0.410 95 G N 2.478 110.606 108.800 -1.120 0.000 2.159 95 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.256 95 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.256 95 G C 0.813 175.521 174.900 -0.319 0.000 0.977 95 G CA 0.422 45.277 45.100 -0.408 0.000 0.652 95 G HN 0.807 nan 8.290 nan 0.000 0.531 96 A N -0.361 122.090 122.820 -0.616 0.000 1.940 96 A HA 0.267 4.587 4.320 -0.001 0.000 0.219 96 A C 1.818 179.382 177.584 -0.033 0.000 1.176 96 A CA 2.268 54.076 52.037 -0.382 0.000 0.631 96 A CB -0.418 18.207 19.000 -0.625 0.000 0.814 96 A HN 0.784 nan 8.150 nan 0.000 0.446 97 F N -0.231 119.749 119.950 0.049 0.000 2.721 97 F HA 0.153 4.680 4.527 -0.001 0.000 0.301 97 F C 1.254 177.131 175.800 0.129 0.000 1.096 97 F CA -0.559 57.425 58.000 -0.027 0.000 1.308 97 F CB -0.501 38.179 39.000 -0.533 0.000 1.086 97 F HN 0.125 nan 8.300 nan 0.000 0.587 98 D N 0.476 121.064 120.400 0.313 0.000 2.228 98 D HA -0.181 4.459 4.640 -0.001 0.000 0.203 98 D C 1.556 177.989 176.300 0.221 0.000 0.988 98 D CA 1.271 55.438 54.000 0.279 0.000 0.864 98 D CB -0.290 40.635 40.800 0.208 0.000 0.928 98 D HN 0.224 nan 8.370 nan 0.000 0.469 99 N N -0.645 118.172 118.700 0.194 0.000 2.424 99 N HA 0.093 4.833 4.740 -0.001 0.000 0.178 99 N C 0.195 175.802 175.510 0.163 0.000 1.060 99 N CA 0.042 53.189 53.050 0.161 0.000 0.901 99 N CB 0.223 38.794 38.487 0.141 0.000 0.979 99 N HN 0.126 nan 8.380 nan 0.000 0.451 100 L N 2.334 123.670 121.223 0.187 0.000 2.391 100 L HA 0.183 4.523 4.340 -0.001 0.000 0.249 100 L C 1.496 178.453 176.870 0.145 0.000 1.308 100 L CA -0.204 54.722 54.840 0.143 0.000 1.209 100 L CB -0.082 42.042 42.059 0.109 0.000 1.401 100 L HN 0.239 nan 8.230 nan 0.000 0.416 101 R N -1.201 119.380 120.500 0.135 0.000 2.115 101 R HA -0.060 4.279 4.340 -0.001 0.000 0.230 101 R C 1.363 177.737 176.300 0.124 0.000 1.111 101 R CA 1.121 57.304 56.100 0.139 0.000 0.976 101 R CB -0.381 29.989 30.300 0.116 0.000 0.870 101 R HN 0.285 nan 8.270 nan 0.000 0.445 102 S N 1.026 116.784 115.700 0.096 0.000 2.701 102 S HA 0.105 4.574 4.470 -0.001 0.000 0.220 102 S C 0.213 174.866 174.600 0.089 0.000 0.954 102 S CA -0.382 57.868 58.200 0.083 0.000 0.936 102 S CB -0.120 63.117 63.200 0.061 0.000 0.777 102 S HN 0.145 nan 8.310 nan 0.000 0.518 103 L N 3.013 124.297 121.223 0.101 0.000 2.360 103 L HA 0.235 4.575 4.340 -0.001 0.000 0.276 103 L C 1.251 178.189 176.870 0.114 0.000 1.121 103 L CA 0.665 55.556 54.840 0.085 0.000 0.845 103 L CB 0.806 42.899 42.059 0.055 0.000 1.143 103 L HN 0.212 nan 8.230 nan 0.000 0.452 104 T N -0.222 114.390 114.554 0.096 0.000 2.964 104 T HA 0.290 4.640 4.350 -0.001 0.000 0.250 104 T C 0.442 175.011 174.700 -0.218 0.000 0.982 104 T CA -0.012 62.115 62.100 0.046 0.000 0.959 104 T CB -0.064 68.880 68.868 0.127 0.000 1.141 104 T HN 0.535 nan 8.240 nan 0.000 0.494 105 H N 0.018 119.010 119.070 -0.129 0.000 2.759 105 H HA 0.676 5.231 4.556 -0.001 0.000 0.354 105 H C -1.545 173.582 175.328 -0.334 0.000 1.074 105 H CA -0.755 55.053 56.048 -0.400 0.000 1.226 105 H CB 2.631 31.966 29.762 -0.712 0.000 1.648 105 H HN 0.181 nan 8.280 nan 0.000 0.529 106 I N 2.309 122.692 120.570 -0.312 0.000 2.619 106 I HA 0.241 4.411 4.170 -0.001 0.000 0.292 106 I C -1.353 174.602 176.117 -0.270 0.000 1.100 106 I CA -0.690 60.495 61.300 -0.191 0.000 1.043 106 I CB 2.309 40.208 38.000 -0.168 0.000 1.239 106 I HN 0.513 nan 8.210 nan 0.000 0.420 107 W N 8.160 129.504 121.300 0.073 0.000 2.411 107 W HA 0.406 5.065 4.660 -0.001 0.000 0.317 107 W C -0.283 176.313 176.519 0.128 0.000 1.030 107 W CA -0.409 56.993 57.345 0.096 0.000 1.239 107 W CB 1.748 31.252 29.460 0.074 0.000 1.304 107 W HN 0.461 nan 8.180 nan 0.000 0.437 108 L N 4.189 125.600 121.223 0.314 0.000 2.920 108 L HA 0.112 4.452 4.340 -0.001 0.000 0.257 108 L C 1.000 178.178 176.870 0.514 0.000 1.150 108 L CA 0.004 55.108 54.840 0.439 0.000 0.959 108 L CB 0.230 42.481 42.059 0.321 0.000 1.321 108 L HN 0.259 nan 8.230 nan 0.000 0.555 109 L N -1.940 119.458 121.223 0.292 0.000 2.476 109 L HA 0.344 4.683 4.340 -0.001 0.000 0.264 109 L C 0.058 177.010 176.870 0.136 0.000 1.224 109 L CA -0.464 54.492 54.840 0.193 0.000 0.821 109 L CB 0.119 42.166 42.059 -0.021 0.000 1.101 109 L HN 0.116 nan 8.230 nan 0.000 0.488 110 N N 0.655 119.412 118.700 0.095 0.000 2.738 110 N HA -0.224 4.515 4.740 -0.001 0.000 0.249 110 N C -1.404 174.068 175.510 -0.063 0.000 1.047 110 N CA 0.990 54.072 53.050 0.054 0.000 0.707 110 N CB -1.699 36.873 38.487 0.142 0.000 0.937 110 N HN 0.890 nan 8.380 nan 0.000 0.545 111 N N -0.150 118.402 118.700 -0.247 0.000 2.238 111 N HA 0.416 5.155 4.740 -0.001 0.000 0.302 111 N C -2.683 172.462 175.510 -0.608 0.000 1.072 111 N CA -1.358 51.336 53.050 -0.592 0.000 0.792 111 N CB 1.889 39.615 38.487 -1.267 0.000 1.425 111 N HN -0.104 nan 8.380 nan 0.000 0.478 112 P HA 0.073 nan 4.420 nan 0.000 0.252 112 P C -0.965 176.224 177.300 -0.184 0.000 1.727 112 P CA -0.183 62.789 63.100 -0.212 0.000 1.134 112 P CB -0.438 31.190 31.700 -0.120 0.000 1.876 113 W N 1.772 123.098 121.300 0.042 0.000 2.190 113 W HA 0.126 4.785 4.660 -0.001 0.000 0.330 113 W C 1.108 177.646 176.519 0.032 0.000 1.299 113 W CA -0.359 57.011 57.345 0.041 0.000 1.215 113 W CB 0.300 29.787 29.460 0.044 0.000 1.147 113 W HN 0.262 nan 8.180 nan 0.000 0.563 121 L N 0.185 121.437 121.223 0.048 0.000 2.127 121 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 121 L C 2.354 179.268 176.870 0.072 0.000 1.089 121 L CA 2.224 57.091 54.840 0.045 0.000 0.757 121 L CB -0.689 41.397 42.059 0.046 0.000 0.899 121 L HN 0.489 nan 8.230 nan 0.000 0.434 122 Y N 0.312 120.600 120.300 -0.020 0.000 2.200 122 Y HA -0.265 4.284 4.550 -0.001 0.000 0.290 122 Y C 2.267 178.180 175.900 0.021 0.000 1.137 122 Y CA 1.613 59.705 58.100 -0.013 0.000 1.163 122 Y CB -0.018 38.396 38.460 -0.077 0.000 0.988 122 Y HN 0.057 nan 8.280 nan 0.000 0.518 123 L N -0.731 120.453 121.223 -0.066 0.000 2.068 123 L HA -0.051 4.289 4.340 -0.001 0.000 0.204 123 L C 2.727 179.530 176.870 -0.111 0.000 1.076 123 L CA 2.023 56.776 54.840 -0.145 0.000 0.753 123 L CB -1.282 40.648 42.059 -0.216 0.000 0.910 123 L HN 0.273 nan 8.230 nan 0.000 0.439 124 S N -0.412 115.224 115.700 -0.106 0.000 2.380 124 S HA -0.319 4.150 4.470 -0.001 0.000 0.229 124 S C 2.344 176.892 174.600 -0.087 0.000 1.043 124 S CA 1.997 60.139 58.200 -0.097 0.000 1.038 124 S CB -0.394 62.768 63.200 -0.064 0.000 0.872 124 S HN 0.552 nan 8.310 nan 0.000 0.456 125 R N -1.537 118.921 120.500 -0.069 0.000 2.119 125 R HA -0.058 4.281 4.340 -0.001 0.000 0.222 125 R C 2.181 178.440 176.300 -0.068 0.000 1.088 125 R CA 1.316 57.378 56.100 -0.064 0.000 0.984 125 R CB -0.531 29.749 30.300 -0.032 0.000 0.884 125 R HN 0.627 nan 8.270 nan 0.000 0.447 126 W N 1.130 122.250 121.300 -0.301 0.000 2.418 126 W HA -0.012 4.648 4.660 -0.001 0.000 0.292 126 W C 1.499 177.938 176.519 -0.133 0.000 1.213 126 W CA 1.104 58.291 57.345 -0.263 0.000 1.283 126 W CB -0.011 29.134 29.460 -0.525 0.000 1.119 126 W HN -0.016 nan 8.180 nan 0.000 0.542 127 I N -0.031 120.504 120.570 -0.059 0.000 2.142 127 I HA -0.353 3.817 4.170 -0.001 0.000 0.240 127 I C 2.480 178.406 176.117 -0.317 0.000 1.078 127 I CA 1.671 62.835 61.300 -0.227 0.000 1.343 127 I CB -1.130 36.786 38.000 -0.140 0.000 1.046 127 I HN -0.174 nan 8.210 nan 0.000 0.405 128 S N 0.246 115.805 115.700 -0.235 0.000 2.380 128 S HA -0.293 4.177 4.470 -0.001 0.000 0.229 128 S C 1.927 176.371 174.600 -0.261 0.000 1.043 128 S CA 1.524 59.601 58.200 -0.206 0.000 1.038 128 S CB -0.385 62.727 63.200 -0.147 0.000 0.872 128 S HN 0.491 nan 8.310 nan 0.000 0.456 129 Q N -0.505 119.093 119.800 -0.338 0.000 2.311 129 Q HA -0.015 4.324 4.340 -0.001 0.000 0.203 129 Q C -0.030 175.401 176.000 -0.947 0.000 0.954 129 Q CA 0.847 56.360 55.803 -0.483 0.000 0.885 129 Q CB 0.148 28.637 28.738 -0.414 0.000 0.963 129 Q HN 0.657 nan 8.270 nan 0.000 0.471 130 H N -1.246 117.200 119.070 -1.040 0.000 2.616 130 H HA 0.132 4.687 4.556 -0.001 0.000 0.229 130 H C -1.962 172.497 175.328 -1.448 0.000 1.418 130 H CA -1.384 53.625 56.048 -1.732 0.000 1.248 130 H CB 0.753 29.407 29.762 -1.846 0.000 1.822 130 H HN 0.110 nan 8.280 nan 0.000 0.522 131 P HA -0.096 nan 4.420 nan 0.000 0.242 131 P C 0.559 177.666 177.300 -0.322 0.000 1.197 131 P CA 0.473 63.352 63.100 -0.368 0.000 0.765 131 P CB -0.230 31.415 31.700 -0.093 0.000 0.936 132 W N -1.238 119.917 121.300 -0.241 0.000 3.290 132 W HA 0.372 5.032 4.660 0.000 0.000 0.287 132 W C 1.117 177.492 176.519 -0.241 0.000 1.288 132 W CA -0.160 57.035 57.345 -0.250 0.000 1.725 132 W CB -1.078 28.280 29.460 -0.170 0.000 1.103 132 W HN -0.242 nan 8.180 nan 0.000 0.670 133 L N 0.531 121.436 121.223 -0.530 0.000 2.537 133 L HA 0.213 4.553 4.340 -0.001 0.000 0.224 133 L C 0.407 177.180 176.870 -0.163 0.000 1.065 133 L CA -0.127 54.536 54.840 -0.295 0.000 0.860 133 L CB 0.023 41.824 42.059 -0.431 0.000 1.086 133 L HN -0.293 nan 8.230 nan 0.000 0.482 134 V N 0.937 120.662 119.914 -0.316 0.000 2.432 134 V HA 0.223 4.342 4.120 -0.001 0.000 0.271 134 V C -0.504 175.348 176.094 -0.403 0.000 1.046 134 V CA -0.091 62.071 62.300 -0.230 0.000 0.945 134 V CB 0.582 32.320 31.823 -0.143 0.000 0.992 134 V HN -0.067 nan 8.190 nan 0.000 0.471 135 F N 2.424 122.066 119.950 -0.513 0.000 2.522 135 F HA 0.782 5.309 4.527 -0.001 0.000 0.324 135 F C 0.917 176.560 175.800 -0.262 0.000 1.077 135 F CA -0.300 57.428 58.000 -0.452 0.000 0.944 135 F CB 1.958 40.539 39.000 -0.698 0.000 1.175 135 F HN 0.607 nan 8.300 nan 0.000 0.468 136 G N 0.350 109.233 108.800 0.138 0.000 2.695 136 G HA2 0.121 4.080 3.960 -0.001 0.000 0.213 136 G HA3 0.121 4.080 3.960 -0.001 0.000 0.213 136 G C -0.198 174.885 174.900 0.305 0.000 1.406 136 G CA -0.155 45.012 45.100 0.112 0.000 1.049 136 G HN 0.537 nan 8.290 nan 0.000 0.573 137 Y N -0.257 120.214 120.300 0.285 0.000 2.583 137 Y HA 0.257 4.806 4.550 -0.001 0.000 0.293 137 Y C 1.617 177.632 175.900 0.191 0.000 1.157 137 Y CA 0.207 58.430 58.100 0.206 0.000 1.315 137 Y CB -0.366 38.160 38.460 0.110 0.000 1.021 137 Y HN 0.069 nan 8.280 nan 0.000 0.536 138 L N -1.994 119.432 121.223 0.339 0.000 2.960 138 L HA 0.272 4.612 4.340 -0.001 0.000 0.214 138 L C 0.670 177.734 176.870 0.323 0.000 1.481 138 L CA -0.589 54.410 54.840 0.265 0.000 2.561 138 L CB -0.242 41.927 42.059 0.183 0.000 2.413 138 L HN -0.199 nan 8.230 nan 0.000 0.875 139 N N -0.062 118.789 118.700 0.252 0.000 2.786 139 N HA 0.296 5.035 4.740 -0.001 0.000 0.315 139 N C -0.765 174.822 175.510 0.129 0.000 1.359 139 N CA -0.552 52.686 53.050 0.313 0.000 0.846 139 N CB -0.103 38.504 38.487 0.200 0.000 1.117 139 N HN -0.002 nan 8.380 nan 0.000 0.541 140 L N 1.680 122.759 121.223 -0.240 0.000 2.667 140 L HA 0.008 4.347 4.340 -0.001 0.000 0.278 140 L C -0.420 176.207 176.870 -0.404 0.000 1.217 140 L CA 0.971 55.340 54.840 -0.786 0.000 0.935 140 L CB -0.714 40.945 42.059 -0.666 0.000 1.193 140 L HN 0.418 nan 8.230 nan 0.000 0.493 141 D N 2.862 123.030 120.400 -0.387 0.000 2.445 141 D HA 0.092 4.732 4.640 -0.001 0.000 0.236 141 D C 0.529 176.781 176.300 -0.080 0.000 1.315 141 D CA -0.306 53.590 54.000 -0.174 0.000 0.924 141 D CB 0.306 41.065 40.800 -0.068 0.000 1.447 141 D HN 0.672 nan 8.370 nan 0.000 0.532 142 H N 0.902 119.832 119.070 -0.233 0.000 2.567 142 H HA 0.082 4.638 4.556 -0.001 0.000 0.276 142 H C 0.201 175.447 175.328 -0.137 0.000 1.016 142 H CA 0.491 56.415 56.048 -0.207 0.000 1.186 142 H CB 0.072 29.690 29.762 -0.240 0.000 1.351 142 H HN 0.163 nan 8.280 nan 0.000 0.605 143 D N 0.034 120.505 120.400 0.118 0.000 2.346 143 D HA -0.076 4.564 4.640 -0.001 0.000 0.206 143 D C 2.168 178.466 176.300 -0.004 0.000 1.001 143 D CA 1.130 55.119 54.000 -0.018 0.000 0.871 143 D CB 0.084 40.903 40.800 0.030 0.000 0.943 143 D HN 0.539 nan 8.370 nan 0.000 0.518 144 S N 0.363 116.068 115.700 0.009 0.000 2.400 144 S HA -0.083 4.386 4.470 -0.001 0.000 0.232 144 S C 1.424 176.065 174.600 0.068 0.000 1.025 144 S CA 0.551 58.763 58.200 0.019 0.000 0.993 144 S CB -0.375 62.819 63.200 -0.011 0.000 0.808 144 S HN 0.180 nan 8.310 nan 0.000 0.478 145 A N 2.546 125.409 122.820 0.072 0.000 2.489 145 A HA 0.447 4.766 4.320 -0.001 0.000 0.289 145 A C 0.411 178.068 177.584 0.122 0.000 1.216 145 A CA -0.420 51.702 52.037 0.142 0.000 0.883 145 A CB -0.220 18.746 19.000 -0.057 0.000 1.110 145 A HN 0.567 nan 8.150 nan 0.000 0.523 146 R N 1.621 122.281 120.500 0.267 0.000 2.711 146 R HA 0.432 4.771 4.340 -0.001 0.000 0.284 146 R C -0.866 175.612 176.300 0.296 0.000 0.968 146 R CA -0.689 55.530 56.100 0.198 0.000 0.924 146 R CB 1.568 31.945 30.300 0.128 0.000 1.162 146 R HN 0.672 nan 8.270 nan 0.000 0.465 147 C N 2.112 121.525 119.300 0.188 0.000 2.637 147 C HA 0.108 4.567 4.460 -0.001 0.000 0.418 147 C C 1.010 176.082 174.990 0.137 0.000 1.319 147 C CA -0.467 58.663 59.018 0.186 0.000 1.949 147 C CB -0.057 27.751 27.740 0.112 0.000 2.639 147 C HN 0.818 nan 8.230 nan 0.000 0.594 148 S N 2.488 118.262 115.700 0.123 0.000 2.562 148 S HA 0.508 4.978 4.470 -0.001 0.000 0.281 148 S C 1.076 175.710 174.600 0.055 0.000 1.333 148 S CA 0.071 58.312 58.200 0.067 0.000 1.052 148 S CB 0.740 63.963 63.200 0.038 0.000 0.884 148 S HN 1.783 nan 8.310 nan 0.000 0.506 149 G N 2.415 111.240 108.800 0.042 0.000 5.045 149 G HA2 -0.424 3.535 3.960 -0.001 0.000 0.229 149 G HA3 -0.424 3.535 3.960 -0.001 0.000 0.229 149 G C 1.223 176.145 174.900 0.036 0.000 1.440 149 G CA 1.200 46.321 45.100 0.035 0.000 0.936 149 G HN 1.614 nan 8.290 nan 0.000 0.690 150 T N -1.394 113.184 114.554 0.040 0.000 2.904 150 T HA 0.085 4.435 4.350 -0.001 0.000 0.267 150 T C 1.333 176.056 174.700 0.039 0.000 1.059 150 T CA 1.739 63.860 62.100 0.036 0.000 1.137 150 T CB -0.220 68.668 68.868 0.033 0.000 0.879 150 T HN 1.667 nan 8.240 nan 0.000 0.467 151 N N 1.716 120.447 118.700 0.051 0.000 2.829 151 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 151 N C -0.222 175.316 175.510 0.047 0.000 1.090 151 N CA 1.032 54.115 53.050 0.055 0.000 0.781 151 N CB -1.632 36.883 38.487 0.047 0.000 1.124 151 N HN 0.868 nan 8.380 nan 0.000 0.559 152 T N -0.972 113.606 114.554 0.041 0.000 2.913 152 T HA 0.538 4.888 4.350 -0.001 0.000 0.287 152 T C -2.632 172.078 174.700 0.016 0.000 1.008 152 T CA -1.281 60.832 62.100 0.022 0.000 1.067 152 T CB 1.744 70.618 68.868 0.011 0.000 0.996 152 T HN -0.048 nan 8.240 nan 0.000 0.513 153 P HA 0.023 nan 4.420 nan 0.000 0.260 153 P C 1.168 178.430 177.300 -0.064 0.000 1.172 153 P CA -0.092 62.976 63.100 -0.053 0.000 0.760 153 P CB 0.298 31.934 31.700 -0.106 0.000 0.773 154 V N 4.521 124.387 119.914 -0.079 0.000 2.720 154 V HA -0.250 3.869 4.120 -0.001 0.000 0.256 154 V C 2.436 178.449 176.094 -0.135 0.000 1.082 154 V CA 2.097 64.331 62.300 -0.110 0.000 1.101 154 V CB -1.063 30.626 31.823 -0.223 0.000 0.693 154 V HN 0.632 nan 8.190 nan 0.000 0.479 155 R N 1.304 121.701 120.500 -0.171 0.000 2.115 155 R HA 0.025 4.364 4.340 -0.001 0.000 0.226 155 R C 2.162 178.376 176.300 -0.143 0.000 1.100 155 R CA 1.404 57.392 56.100 -0.187 0.000 0.980 155 R CB -0.681 29.441 30.300 -0.295 0.000 0.875 155 R HN 0.360 nan 8.270 nan 0.000 0.445 156 A N 1.751 124.497 122.820 -0.124 0.000 2.066 156 A HA 0.104 4.424 4.320 -0.001 0.000 0.218 156 A C 1.037 178.588 177.584 -0.055 0.000 1.157 156 A CA 0.279 52.265 52.037 -0.085 0.000 0.670 156 A CB -0.075 18.882 19.000 -0.071 0.000 0.804 156 A HN 0.129 nan 8.150 nan 0.000 0.453 157 V N 2.748 122.632 119.914 -0.051 0.000 2.475 157 V HA 0.129 4.249 4.120 -0.001 0.000 0.292 157 V C 0.909 176.987 176.094 -0.027 0.000 1.003 157 V CA 0.763 63.045 62.300 -0.029 0.000 1.120 157 V CB -0.027 31.784 31.823 -0.020 0.000 0.937 157 V HN 0.628 nan 8.190 nan 0.000 0.476 158 T N 2.611 117.154 114.554 -0.017 0.000 2.934 158 T HA 0.326 4.675 4.350 -0.001 0.000 0.283 158 T C 1.054 175.752 174.700 -0.004 0.000 1.005 158 T CA -0.804 61.288 62.100 -0.013 0.000 1.041 158 T CB 1.606 70.466 68.868 -0.012 0.000 1.042 158 T HN 0.546 nan 8.240 nan 0.000 0.505 159 K N 0.739 121.137 120.400 -0.002 0.000 2.074 159 K HA -0.146 4.173 4.320 -0.001 0.000 0.209 159 K C 2.182 178.785 176.600 0.005 0.000 1.048 159 K CA 1.441 57.730 56.287 0.004 0.000 0.926 159 K CB -0.817 31.686 32.500 0.005 0.000 0.713 159 K HN 0.790 nan 8.250 nan 0.000 0.444 160 A N 0.623 123.445 122.820 0.002 0.000 2.259 160 A HA -0.090 4.230 4.320 -0.001 0.000 0.212 160 A C 1.710 179.297 177.584 0.005 0.000 1.178 160 A CA 1.702 53.740 52.037 0.003 0.000 0.734 160 A CB -0.390 18.611 19.000 0.001 0.000 0.774 160 A HN 0.521 nan 8.150 nan 0.000 0.481 161 S N -1.689 114.014 115.700 0.006 0.000 2.559 161 S HA 0.097 4.566 4.470 -0.001 0.000 0.226 161 S C 0.939 175.547 174.600 0.013 0.000 1.030 161 S CA 0.515 58.720 58.200 0.009 0.000 0.956 161 S CB -0.653 62.551 63.200 0.007 0.000 0.900 161 S HN 0.630 nan 8.310 nan 0.000 0.510 162 T N 0.130 114.692 114.554 0.013 0.000 2.847 162 T HA 0.627 4.976 4.350 -0.001 0.000 0.279 162 T C -0.232 174.478 174.700 0.016 0.000 0.984 162 T CA -0.539 61.571 62.100 0.018 0.000 0.988 162 T CB 1.472 70.351 68.868 0.018 0.000 1.040 162 T HN 0.090 nan 8.240 nan 0.000 0.528 163 S N 1.891 117.602 115.700 0.019 0.000 2.789 163 S HA 0.518 4.987 4.470 -0.001 0.000 0.286 163 S C -1.945 172.665 174.600 0.017 0.000 1.153 163 S CA -1.097 57.113 58.200 0.016 0.000 1.084 163 S CB -0.098 63.111 63.200 0.016 0.000 1.036 163 S HN 0.917 nan 8.310 nan 0.000 0.484 164 P HA 0.000 nan 4.420 nan 0.000 0.216 164 P CA 0.000 63.108 63.100 0.014 0.000 0.800 164 P CB 0.000 31.707 31.700 0.011 0.000 0.726