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 3ipm_1_T DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA VEAHATIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKVIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR GGHLDVLYR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.598 176.600 -0.004 0.000 0.988 4 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 R N 1.115 121.612 120.500 -0.005 0.000 2.127 5 R HA -0.190 4.150 4.340 -0.000 0.000 0.228 5 R C 1.967 178.263 176.300 -0.007 0.000 1.125 5 R CA 2.286 58.382 56.100 -0.006 0.000 0.904 5 R CB -0.728 29.568 30.300 -0.006 0.000 0.831 5 R HN 0.747 nan 8.270 nan 0.000 0.431 6 A N 1.228 124.044 122.820 -0.007 0.000 2.023 6 A HA -0.298 4.022 4.320 -0.000 0.000 0.223 6 A C 2.374 179.955 177.584 -0.005 0.000 1.180 6 A CA 2.234 54.267 52.037 -0.007 0.000 0.659 6 A CB -0.940 18.056 19.000 -0.006 0.000 0.817 6 A HN 0.548 nan 8.150 nan 0.000 0.466 7 A N -0.828 121.990 122.820 -0.004 0.000 1.898 7 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 7 A C 2.186 179.768 177.584 -0.004 0.000 1.181 7 A CA 1.336 53.372 52.037 -0.003 0.000 0.620 7 A CB -0.502 18.497 19.000 -0.002 0.000 0.819 7 A HN 0.493 nan 8.150 nan 0.000 0.442 8 L N -0.361 120.858 121.223 -0.006 0.000 1.989 8 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 8 L C 2.545 179.408 176.870 -0.012 0.000 1.071 8 L CA 1.619 56.453 54.840 -0.009 0.000 0.749 8 L CB -0.455 41.597 42.059 -0.011 0.000 0.890 8 L HN 0.427 nan 8.230 nan 0.000 0.431 9 I N -0.719 119.844 120.570 -0.012 0.000 2.118 9 I HA -0.373 3.797 4.170 -0.000 0.000 0.241 9 I C 2.643 178.754 176.117 -0.009 0.000 1.070 9 I CA 1.433 62.725 61.300 -0.014 0.000 1.327 9 I CB -0.368 37.624 38.000 -0.013 0.000 1.034 9 I HN 0.362 nan 8.210 nan 0.000 0.405 10 Q N 1.603 121.400 119.800 -0.004 0.000 2.014 10 Q HA -0.272 4.068 4.340 -0.000 0.000 0.207 10 Q C 1.979 177.984 176.000 0.007 0.000 0.993 10 Q CA 2.050 57.855 55.803 0.003 0.000 0.850 10 Q CB -0.516 28.224 28.738 0.003 0.000 0.916 10 Q HN 0.336 nan 8.270 nan 0.000 0.417 11 N N -0.260 118.442 118.700 0.005 0.000 2.132 11 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 11 N C 1.672 177.189 175.510 0.011 0.000 1.015 11 N CA 1.436 54.491 53.050 0.008 0.000 0.864 11 N CB -0.273 38.216 38.487 0.003 0.000 1.006 11 N HN 0.344 nan 8.380 nan 0.000 0.430 12 L N 0.969 122.189 121.223 -0.004 0.000 2.007 12 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 12 L C 2.432 179.311 176.870 0.015 0.000 1.073 12 L CA 1.013 55.841 54.840 -0.020 0.000 0.744 12 L CB -0.268 41.761 42.059 -0.051 0.000 0.898 12 L HN 0.161 nan 8.230 nan 0.000 0.435 13 R N -0.078 120.433 120.500 0.018 0.000 2.154 13 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 13 R C 1.743 178.089 176.300 0.076 0.000 1.155 13 R CA 1.654 57.781 56.100 0.046 0.000 0.979 13 R CB -0.519 29.797 30.300 0.027 0.000 0.869 13 R HN 0.492 nan 8.270 nan 0.000 0.452 14 D N 0.406 120.843 120.400 0.061 0.000 2.078 14 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 14 D C 2.078 178.432 176.300 0.090 0.000 0.990 14 D CA 2.041 56.078 54.000 0.061 0.000 0.827 14 D CB -0.406 40.419 40.800 0.041 0.000 0.975 14 D HN 0.240 nan 8.370 nan 0.000 0.451 15 S N -0.744 115.035 115.700 0.132 0.000 2.419 15 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 15 S C 0.691 175.456 174.600 0.275 0.000 1.019 15 S CA 0.719 59.036 58.200 0.195 0.000 0.982 15 S CB -0.387 62.966 63.200 0.254 0.000 0.789 15 S HN 0.179 nan 8.310 nan 0.000 0.490 16 Y N 1.926 122.221 120.300 -0.008 0.000 2.837 16 Y HA 0.547 5.097 4.550 -0.000 0.000 0.356 16 Y C 0.586 176.487 175.900 0.001 0.000 1.035 16 Y CA -1.205 56.890 58.100 -0.008 0.000 1.165 16 Y CB 0.537 38.989 38.460 -0.013 0.000 1.147 16 Y HN 0.154 nan 8.280 nan 0.000 0.628 17 T N -0.349 114.241 114.554 0.061 0.000 2.862 17 T HA 0.095 4.445 4.350 -0.000 0.000 0.276 17 T C 1.510 176.242 174.700 0.055 0.000 0.974 17 T CA -0.276 61.856 62.100 0.054 0.000 0.966 17 T CB 1.064 69.951 68.868 0.032 0.000 1.072 17 T HN 0.606 nan 8.240 nan 0.000 0.538 18 E N 0.422 120.668 120.200 0.076 0.000 2.049 18 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 18 E C 2.058 178.728 176.600 0.117 0.000 1.007 18 E CA 2.411 58.880 56.400 0.114 0.000 0.809 18 E CB -0.806 28.957 29.700 0.104 0.000 0.749 18 E HN 0.906 nan 8.360 nan 0.000 0.450 19 T N -1.461 113.134 114.554 0.068 0.000 2.946 19 T HA -0.068 4.282 4.350 -0.000 0.000 0.271 19 T C 2.073 176.774 174.700 0.001 0.000 1.104 19 T CA 1.455 63.604 62.100 0.082 0.000 1.114 19 T CB -0.178 68.709 68.868 0.031 0.000 0.867 19 T HN -0.043 nan 8.240 nan 0.000 0.513 20 S N 1.974 117.653 115.700 -0.035 0.000 2.362 20 S HA -0.048 4.422 4.470 -0.000 0.000 0.221 20 S C 2.556 177.077 174.600 -0.133 0.000 1.032 20 S CA 1.102 59.223 58.200 -0.132 0.000 0.973 20 S CB -0.367 62.706 63.200 -0.211 0.000 0.849 20 S HN 0.853 nan 8.310 nan 0.000 0.465 21 S N 1.496 117.182 115.700 -0.023 0.000 2.414 21 S HA 0.023 4.493 4.470 -0.000 0.000 0.227 21 S C 1.651 176.263 174.600 0.020 0.000 1.022 21 S CA 0.377 58.594 58.200 0.028 0.000 0.958 21 S CB -0.690 62.634 63.200 0.207 0.000 0.797 21 S HN 0.392 nan 8.310 nan 0.000 0.493 22 F N 3.581 123.446 119.950 -0.142 0.000 2.171 22 F HA 0.121 4.648 4.527 -0.000 0.000 0.300 22 F C 2.456 178.031 175.800 -0.375 0.000 1.090 22 F CA 0.362 58.137 58.000 -0.376 0.000 1.293 22 F CB -1.191 37.624 39.000 -0.309 0.000 1.013 22 F HN 0.284 nan 8.300 nan 0.000 0.486 23 A N 0.122 122.713 122.820 -0.380 0.000 1.883 23 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 23 A C 2.392 179.691 177.584 -0.476 0.000 1.186 23 A CA 2.221 53.972 52.037 -0.477 0.000 0.624 23 A CB -1.442 17.368 19.000 -0.317 0.000 0.822 23 A HN 0.250 nan 8.150 nan 0.000 0.444 24 V N 0.625 120.255 119.914 -0.474 0.000 2.324 24 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 24 V C 2.426 177.978 176.094 -0.904 0.000 1.060 24 V CA 1.848 63.728 62.300 -0.700 0.000 1.042 24 V CB -0.738 30.632 31.823 -0.755 0.000 0.650 24 V HN 0.527 nan 8.190 nan 0.000 0.450 25 I N 0.211 120.385 120.570 -0.659 0.000 2.226 25 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 25 I C 2.541 178.510 176.117 -0.246 0.000 1.100 25 I CA 1.665 62.720 61.300 -0.409 0.000 1.374 25 I CB -1.122 36.635 38.000 -0.404 0.000 1.057 25 I HN 0.511 nan 8.210 nan 0.000 0.413 26 E N 0.473 120.435 120.200 -0.397 0.000 2.051 26 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 26 E C 1.986 178.486 176.600 -0.168 0.000 0.991 26 E CA 1.176 57.388 56.400 -0.313 0.000 0.799 26 E CB -0.205 29.213 29.700 -0.470 0.000 0.748 26 E HN 0.295 nan 8.360 nan 0.000 0.449 27 E N 0.445 120.522 120.200 -0.204 0.000 2.209 27 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 27 E C 1.413 178.075 176.600 0.104 0.000 0.993 27 E CA 1.103 57.448 56.400 -0.090 0.000 0.819 27 E CB -0.156 29.455 29.700 -0.149 0.000 0.745 27 E HN 0.330 nan 8.360 nan 0.000 0.477 28 W N 0.104 121.347 121.300 -0.094 0.000 2.443 28 W HA 0.212 4.872 4.660 -0.000 0.000 0.296 28 W C 2.346 178.835 176.519 -0.050 0.000 1.202 28 W CA 1.001 58.309 57.345 -0.062 0.000 1.312 28 W CB -1.230 28.200 29.460 -0.050 0.000 1.120 28 W HN 0.211 nan 8.180 nan 0.000 0.536 29 A N -0.273 122.652 122.820 0.175 0.000 2.067 29 A HA 0.221 4.541 4.320 -0.000 0.000 0.219 29 A C 1.824 179.433 177.584 0.043 0.000 1.158 29 A CA 1.851 53.938 52.037 0.083 0.000 0.661 29 A CB -0.658 18.369 19.000 0.046 0.000 0.801 29 A HN 0.077 nan 8.150 nan 0.000 0.452 30 A N -1.097 121.743 122.820 0.033 0.000 3.469 30 A HA 0.526 4.846 4.320 -0.000 0.000 0.198 30 A C 2.169 179.767 177.584 0.024 0.000 2.008 30 A CA 0.799 52.843 52.037 0.011 0.000 1.746 30 A CB -1.341 17.647 19.000 -0.021 0.000 1.237 30 A HN 0.731 nan 8.150 nan 0.000 0.358 31 G N -0.537 108.273 108.800 0.017 0.000 2.681 31 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.220 31 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.220 31 G C 1.482 176.407 174.900 0.041 0.000 1.210 31 G CA 2.500 47.613 45.100 0.023 0.000 0.783 31 G HN 0.573 nan 8.290 nan 0.000 0.609 32 T N 1.445 116.046 114.554 0.078 0.000 2.564 32 T HA -0.224 4.126 4.350 -0.000 0.000 0.264 32 T C 2.378 177.092 174.700 0.023 0.000 1.100 32 T CA 1.544 63.690 62.100 0.076 0.000 1.171 32 T CB -0.507 68.460 68.868 0.165 0.000 0.863 32 T HN 0.189 nan 8.240 nan 0.000 0.430 33 L N 0.382 121.618 121.223 0.021 0.000 2.051 33 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 33 L C 2.959 179.834 176.870 0.008 0.000 1.076 33 L CA 1.540 56.381 54.840 0.002 0.000 0.758 33 L CB -0.553 41.511 42.059 0.010 0.000 0.890 33 L HN 0.275 nan 8.230 nan 0.000 0.433 34 Q N -0.229 119.580 119.800 0.014 0.000 1.975 34 Q HA -0.275 4.065 4.340 -0.000 0.000 0.205 34 Q C 2.057 178.066 176.000 0.016 0.000 0.990 34 Q CA 2.011 57.822 55.803 0.014 0.000 0.845 34 Q CB -0.316 28.430 28.738 0.013 0.000 0.913 34 Q HN 0.287 nan 8.270 nan 0.000 0.420 35 E N 0.324 120.536 120.200 0.019 0.000 2.114 35 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 35 E C 1.672 178.289 176.600 0.028 0.000 1.008 35 E CA 1.523 57.937 56.400 0.024 0.000 0.810 35 E CB -0.440 29.274 29.700 0.024 0.000 0.739 35 E HN 0.446 nan 8.360 nan 0.000 0.456 36 I N 0.507 121.090 120.570 0.020 0.000 2.069 36 I HA -0.313 3.857 4.170 -0.000 0.000 0.237 36 I C 2.680 178.818 176.117 0.035 0.000 1.053 36 I CA 2.075 63.392 61.300 0.029 0.000 1.311 36 I CB -0.552 37.450 38.000 0.004 0.000 1.030 36 I HN 0.275 nan 8.210 nan 0.000 0.398 37 E N 0.987 121.200 120.200 0.021 0.000 2.204 37 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 37 E C 2.221 178.833 176.600 0.020 0.000 0.990 37 E CA 1.107 57.517 56.400 0.018 0.000 0.821 37 E CB -0.153 29.554 29.700 0.012 0.000 0.750 37 E HN 0.564 nan 8.360 nan 0.000 0.477 38 G N 1.381 110.195 108.800 0.024 0.000 2.421 38 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 38 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 38 G C 1.572 176.489 174.900 0.030 0.000 1.171 38 G CA 0.773 45.887 45.100 0.024 0.000 0.775 38 G HN 0.247 nan 8.290 nan 0.000 0.543 39 I N 1.342 121.938 120.570 0.042 0.000 2.394 39 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 39 I C 3.268 179.401 176.117 0.026 0.000 1.136 39 I CA 0.690 62.020 61.300 0.051 0.000 1.425 39 I CB -0.223 37.839 38.000 0.103 0.000 1.079 39 I HN 0.254 nan 8.210 nan 0.000 0.425 40 A N 1.196 124.029 122.820 0.021 0.000 1.851 40 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 40 A C 2.327 179.914 177.584 0.005 0.000 1.195 40 A CA 1.632 53.670 52.037 0.002 0.000 0.622 40 A CB -0.426 18.578 19.000 0.006 0.000 0.831 40 A HN 0.196 nan 8.150 nan 0.000 0.444 41 K N -0.162 120.245 120.400 0.012 0.000 2.103 41 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 41 K C 2.278 178.889 176.600 0.018 0.000 1.048 41 K CA 1.347 57.643 56.287 0.015 0.000 0.930 41 K CB -0.879 31.629 32.500 0.014 0.000 0.716 41 K HN 0.482 nan 8.250 nan 0.000 0.444 42 A N 1.466 124.297 122.820 0.018 0.000 1.883 42 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 42 A C 2.433 180.029 177.584 0.019 0.000 1.186 42 A CA 2.330 54.379 52.037 0.021 0.000 0.624 42 A CB -0.619 18.395 19.000 0.023 0.000 0.822 42 A HN 0.323 nan 8.150 nan 0.000 0.444 43 A N -0.773 122.050 122.820 0.005 0.000 1.874 43 A HA 0.099 4.419 4.320 -0.000 0.000 0.214 43 A C 2.160 179.766 177.584 0.038 0.000 1.189 43 A CA 1.435 53.467 52.037 -0.008 0.000 0.615 43 A CB -0.989 17.970 19.000 -0.068 0.000 0.830 43 A HN 0.423 nan 8.150 nan 0.000 0.443 44 V N 0.338 120.274 119.914 0.037 0.000 2.370 44 V HA -0.325 3.795 4.120 -0.000 0.000 0.252 44 V C 2.475 178.620 176.094 0.086 0.000 1.068 44 V CA 2.575 64.920 62.300 0.074 0.000 1.061 44 V CB -0.665 31.181 31.823 0.039 0.000 0.656 44 V HN 0.776 nan 8.190 nan 0.000 0.455 45 E N -0.193 120.042 120.200 0.058 0.000 2.057 45 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 45 E C 2.287 178.926 176.600 0.065 0.000 0.969 45 E CA 0.818 57.245 56.400 0.045 0.000 0.812 45 E CB -0.207 29.511 29.700 0.029 0.000 0.777 45 E HN 0.487 nan 8.360 nan 0.000 0.455 46 A N 0.997 123.856 122.820 0.066 0.000 2.093 46 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 46 A C 1.916 179.573 177.584 0.122 0.000 1.162 46 A CA 1.924 54.003 52.037 0.071 0.000 0.655 46 A CB -1.054 17.973 19.000 0.046 0.000 0.805 46 A HN 0.568 nan 8.150 nan 0.000 0.461 47 H N -0.667 118.405 119.070 0.003 0.000 2.253 47 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 47 H C 2.383 177.721 175.328 0.017 0.000 1.064 47 H CA 1.186 57.237 56.048 0.005 0.000 1.264 47 H CB -0.083 29.674 29.762 -0.008 0.000 1.371 47 H HN 0.445 nan 8.280 nan 0.000 0.493 48 A N 0.070 122.880 122.820 -0.015 0.000 1.978 48 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 48 A C 2.410 179.996 177.584 0.002 0.000 1.170 48 A CA 2.036 54.017 52.037 -0.094 0.000 0.636 48 A CB -1.043 17.902 19.000 -0.092 0.000 0.810 48 A HN 0.603 nan 8.150 nan 0.000 0.448 49 T N 0.007 114.588 114.554 0.044 0.000 2.849 49 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 49 T C 1.630 176.379 174.700 0.082 0.000 1.066 49 T CA 1.591 63.723 62.100 0.054 0.000 1.130 49 T CB -0.326 68.576 68.868 0.057 0.000 0.864 49 T HN 0.524 nan 8.240 nan 0.000 0.481 50 I N -0.148 120.493 120.570 0.118 0.000 2.729 50 I HA 0.088 4.258 4.170 -0.000 0.000 0.256 50 I C 2.676 178.885 176.117 0.153 0.000 1.115 50 I CA 0.254 61.658 61.300 0.173 0.000 1.446 50 I CB -0.327 37.796 38.000 0.206 0.000 1.176 50 I HN 0.008 nan 8.210 nan 0.000 0.446 51 R N 1.668 122.227 120.500 0.099 0.000 2.185 51 R HA -0.179 4.161 4.340 -0.000 0.000 0.247 51 R C 0.144 176.471 176.300 0.045 0.000 1.159 51 R CA 1.411 57.538 56.100 0.045 0.000 0.988 51 R CB -0.273 29.994 30.300 -0.055 0.000 0.871 51 R HN 0.271 nan 8.270 nan 0.000 0.458 52 N N 0.535 119.262 118.700 0.046 0.000 3.188 52 N HA 0.100 4.840 4.740 -0.000 0.000 0.279 52 N C -1.631 173.918 175.510 0.066 0.000 1.213 52 N CA 0.055 53.129 53.050 0.040 0.000 1.138 52 N CB 1.157 39.656 38.487 0.021 0.000 1.417 52 N HN 0.097 nan 8.380 nan 0.000 0.526 53 S N -0.530 115.226 115.700 0.093 0.000 2.712 53 S HA 0.307 4.777 4.470 -0.000 0.000 0.279 53 S C -1.528 173.174 174.600 0.169 0.000 1.025 53 S CA -0.706 57.559 58.200 0.108 0.000 0.861 53 S CB 0.364 63.634 63.200 0.116 0.000 1.091 53 S HN 0.135 nan 8.310 nan 0.000 0.457 54 T N 3.318 117.950 114.554 0.131 0.000 2.807 54 T HA 0.596 4.946 4.350 -0.000 0.000 0.279 54 T C -1.394 173.412 174.700 0.177 0.000 0.993 54 T CA -0.173 62.029 62.100 0.169 0.000 0.970 54 T CB 0.513 69.430 68.868 0.083 0.000 0.950 54 T HN 0.416 nan 8.240 nan 0.000 0.441 55 Y N 1.257 121.564 120.300 0.011 0.000 2.301 55 Y HA 0.639 5.189 4.550 -0.000 0.000 0.325 55 Y C 0.966 176.869 175.900 0.005 0.000 1.203 55 Y CA -0.259 57.847 58.100 0.010 0.000 1.255 55 Y CB 1.374 39.841 38.460 0.011 0.000 1.232 55 Y HN 0.853 nan 8.280 nan 0.000 0.501 56 G N 1.171 110.006 108.800 0.058 0.000 2.692 56 G HA2 0.280 4.240 3.960 -0.000 0.000 0.291 56 G HA3 0.280 4.240 3.960 -0.000 0.000 0.291 56 G C 0.111 175.022 174.900 0.019 0.000 1.423 56 G CA -0.981 44.140 45.100 0.035 0.000 0.843 56 G HN 0.603 nan 8.290 nan 0.000 0.486 57 R N -0.182 120.329 120.500 0.018 0.000 2.228 57 R HA -0.290 4.050 4.340 -0.000 0.000 0.264 57 R C 2.412 178.711 176.300 -0.003 0.000 1.179 57 R CA 2.802 58.909 56.100 0.011 0.000 0.998 57 R CB -0.376 29.927 30.300 0.004 0.000 0.885 57 R HN 0.610 nan 8.270 nan 0.000 0.466 58 A N 0.521 123.327 122.820 -0.024 0.000 1.858 58 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 58 A C 1.967 179.521 177.584 -0.050 0.000 1.190 58 A CA 1.555 53.568 52.037 -0.039 0.000 0.617 58 A CB -0.477 18.490 19.000 -0.055 0.000 0.827 58 A HN 0.420 nan 8.150 nan 0.000 0.443 59 Q N -0.348 119.397 119.800 -0.093 0.000 2.443 59 Q HA 0.030 4.370 4.340 -0.000 0.000 0.213 59 Q C 1.615 177.625 176.000 0.017 0.000 0.982 59 Q CA 1.280 57.018 55.803 -0.108 0.000 0.894 59 Q CB -0.550 27.969 28.738 -0.365 0.000 0.947 59 Q HN 0.665 nan 8.270 nan 0.000 0.480 60 A N -0.531 122.307 122.820 0.029 0.000 2.387 60 A HA 0.106 4.426 4.320 -0.000 0.000 0.234 60 A C 1.230 178.815 177.584 0.002 0.000 1.253 60 A CA -0.114 51.941 52.037 0.030 0.000 0.894 60 A CB 0.241 19.263 19.000 0.036 0.000 0.963 60 A HN 0.233 nan 8.150 nan 0.000 0.508 61 E N -0.495 119.702 120.200 -0.005 0.000 2.340 61 E HA 0.110 4.460 4.350 -0.000 0.000 0.198 61 E C 0.315 176.908 176.600 -0.011 0.000 0.961 61 E CA 0.317 56.710 56.400 -0.011 0.000 0.905 61 E CB 0.418 30.110 29.700 -0.013 0.000 0.884 61 E HN 0.378 nan 8.360 nan 0.000 0.491 62 K N 0.708 121.103 120.400 -0.008 0.000 2.427 62 K HA 0.297 4.617 4.320 -0.000 0.000 0.252 62 K C -1.228 175.378 176.600 0.010 0.000 0.931 62 K CA -0.384 55.902 56.287 -0.003 0.000 0.793 62 K CB 2.036 34.534 32.500 -0.004 0.000 1.211 62 K HN -0.187 nan 8.250 nan 0.000 0.426 63 S N 4.593 120.302 115.700 0.014 0.000 2.443 63 S HA 0.150 4.620 4.470 -0.000 0.000 0.284 63 S C -2.387 172.258 174.600 0.076 0.000 1.206 63 S CA -0.876 57.345 58.200 0.036 0.000 1.074 63 S CB 0.479 63.692 63.200 0.021 0.000 0.963 63 S HN 0.422 nan 8.310 nan 0.000 0.501 64 P HA -0.022 nan 4.420 nan 0.000 0.231 64 P C 0.457 177.832 177.300 0.124 0.000 1.210 64 P CA 0.331 63.504 63.100 0.122 0.000 1.332 64 P CB -0.110 31.695 31.700 0.175 0.000 1.594 65 E N 1.813 122.064 120.200 0.086 0.000 2.086 65 E HA -0.322 4.028 4.350 -0.000 0.000 0.200 65 E C 1.792 178.436 176.600 0.073 0.000 1.012 65 E CA 1.245 57.691 56.400 0.077 0.000 0.812 65 E CB -0.208 29.523 29.700 0.052 0.000 0.743 65 E HN 0.553 nan 8.360 nan 0.000 0.453 66 Q N 0.669 120.506 119.800 0.061 0.000 2.133 66 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 66 Q C 2.244 178.274 176.000 0.049 0.000 0.991 66 Q CA 1.396 57.230 55.803 0.051 0.000 0.867 66 Q CB -0.103 28.662 28.738 0.046 0.000 0.911 66 Q HN 0.337 nan 8.270 nan 0.000 0.417 67 L N 0.071 121.328 121.223 0.058 0.000 1.976 67 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 67 L C 2.551 179.433 176.870 0.020 0.000 1.071 67 L CA 1.123 55.972 54.840 0.015 0.000 0.746 67 L CB -0.708 41.347 42.059 -0.006 0.000 0.890 67 L HN 0.323 nan 8.230 nan 0.000 0.432 68 L N -0.049 121.230 121.223 0.094 0.000 2.034 68 L HA -0.257 4.083 4.340 -0.000 0.000 0.217 68 L C 2.675 179.596 176.870 0.084 0.000 1.077 68 L CA 1.734 56.648 54.840 0.124 0.000 0.769 68 L CB -1.355 40.791 42.059 0.146 0.000 0.890 68 L HN 0.401 nan 8.230 nan 0.000 0.435 69 G N -0.556 108.284 108.800 0.067 0.000 2.446 69 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 69 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 69 G C 1.563 176.497 174.900 0.055 0.000 1.168 69 G CA 1.034 46.169 45.100 0.057 0.000 0.771 69 G HN 0.227 nan 8.290 nan 0.000 0.551 70 V N 1.176 121.115 119.914 0.041 0.000 2.255 70 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 70 V C 2.944 179.072 176.094 0.056 0.000 1.051 70 V CA 1.765 64.085 62.300 0.034 0.000 1.018 70 V CB -0.634 31.189 31.823 -0.001 0.000 0.641 70 V HN 0.355 nan 8.190 nan 0.000 0.445 71 L N -0.521 120.729 121.223 0.044 0.000 2.012 71 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 71 L C 2.692 179.649 176.870 0.145 0.000 1.073 71 L CA 1.945 56.837 54.840 0.087 0.000 0.748 71 L CB -0.753 41.352 42.059 0.076 0.000 0.891 71 L HN 0.348 nan 8.230 nan 0.000 0.431 72 Q N 0.720 120.586 119.800 0.109 0.000 2.014 72 Q HA -0.243 4.097 4.340 -0.000 0.000 0.207 72 Q C 2.260 178.311 176.000 0.084 0.000 0.993 72 Q CA 1.927 57.785 55.803 0.092 0.000 0.850 72 Q CB -0.192 28.590 28.738 0.073 0.000 0.916 72 Q HN 0.242 nan 8.270 nan 0.000 0.417 73 R N -1.271 119.281 120.500 0.086 0.000 2.103 73 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 73 R C 2.267 178.621 176.300 0.090 0.000 1.142 73 R CA 1.630 57.776 56.100 0.078 0.000 0.960 73 R CB -0.650 29.695 30.300 0.075 0.000 0.858 73 R HN 0.389 nan 8.270 nan 0.000 0.439 74 Y N 1.671 121.974 120.300 0.003 0.000 2.089 74 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 74 Y C 2.600 178.503 175.900 0.005 0.000 1.139 74 Y CA 1.838 59.932 58.100 -0.010 0.000 1.123 74 Y CB -0.644 37.793 38.460 -0.038 0.000 0.980 74 Y HN 0.062 nan 8.280 nan 0.000 0.493 75 Q N 0.171 119.946 119.800 -0.042 0.000 2.012 75 Q HA -0.300 4.040 4.340 -0.000 0.000 0.211 75 Q C 1.927 177.870 176.000 -0.095 0.000 1.009 75 Q CA 2.496 58.241 55.803 -0.098 0.000 0.866 75 Q CB -0.403 28.354 28.738 0.032 0.000 0.945 75 Q HN 0.570 nan 8.270 nan 0.000 0.414 76 D N 0.525 120.918 120.400 -0.011 0.000 2.106 76 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 76 D C 2.044 178.375 176.300 0.052 0.000 0.997 76 D CA 1.289 55.327 54.000 0.063 0.000 0.834 76 D CB -0.448 40.393 40.800 0.068 0.000 0.956 76 D HN 0.329 nan 8.370 nan 0.000 0.448 77 L N 0.815 122.014 121.223 -0.039 0.000 1.997 77 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 77 L C 2.584 179.386 176.870 -0.114 0.000 1.074 77 L CA 1.604 56.403 54.840 -0.068 0.000 0.763 77 L CB -0.239 41.767 42.059 -0.088 0.000 0.890 77 L HN 0.131 nan 8.230 nan 0.000 0.434 78 C N -0.793 118.358 119.300 -0.248 0.000 2.413 78 C HA -0.255 4.205 4.460 -0.000 0.000 0.278 78 C C 2.618 177.587 174.990 -0.035 0.000 1.224 78 C CA 1.176 60.061 59.018 -0.221 0.000 1.732 78 C CB -1.479 26.036 27.740 -0.375 0.000 2.050 78 C HN 0.781 nan 8.230 nan 0.000 0.463 79 H N 2.194 121.212 119.070 -0.087 0.000 2.272 79 H HA -0.175 4.381 4.556 -0.000 0.000 0.289 79 H C 1.955 177.338 175.328 0.091 0.000 1.100 79 H CA 2.566 58.616 56.048 0.003 0.000 1.209 79 H CB -0.699 29.057 29.762 -0.011 0.000 1.348 79 H HN 0.491 nan 8.280 nan 0.000 0.481 80 N N 0.047 118.609 118.700 -0.230 0.000 2.013 80 N HA -0.151 4.589 4.740 -0.000 0.000 0.195 80 N C 2.248 177.737 175.510 -0.035 0.000 1.051 80 N CA 1.880 54.794 53.050 -0.227 0.000 0.851 80 N CB -0.673 37.774 38.487 -0.067 0.000 1.044 80 N HN 0.291 nan 8.380 nan 0.000 0.422 81 V N 1.373 121.313 119.914 0.043 0.000 2.370 81 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 81 V C 2.139 178.332 176.094 0.166 0.000 1.068 81 V CA 1.649 64.031 62.300 0.137 0.000 1.061 81 V CB -0.866 30.927 31.823 -0.050 0.000 0.656 81 V HN 0.288 nan 8.190 nan 0.000 0.455 82 Y N 0.540 120.836 120.300 -0.006 0.000 2.089 82 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 82 Y C 2.671 178.595 175.900 0.041 0.000 1.139 82 Y CA 1.914 60.021 58.100 0.012 0.000 1.123 82 Y CB -0.857 37.592 38.460 -0.018 0.000 0.980 82 Y HN 0.255 nan 8.280 nan 0.000 0.493 83 C N 0.820 120.111 119.300 -0.015 0.000 2.393 83 C HA -0.280 4.180 4.460 -0.000 0.000 0.276 83 C C 2.614 177.550 174.990 -0.090 0.000 1.215 83 C CA 1.607 60.576 59.018 -0.081 0.000 1.743 83 C CB -1.419 26.286 27.740 -0.059 0.000 2.044 83 C HN 0.649 nan 8.230 nan 0.000 0.464 84 Q N 0.920 120.709 119.800 -0.018 0.000 2.152 84 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 84 Q C 2.467 178.462 176.000 -0.010 0.000 0.985 84 Q CA 1.909 57.696 55.803 -0.027 0.000 0.863 84 Q CB -0.408 28.392 28.738 0.105 0.000 0.904 84 Q HN 0.792 nan 8.270 nan 0.000 0.422 85 A N 1.429 124.342 122.820 0.154 0.000 1.845 85 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 85 A C 1.995 179.557 177.584 -0.036 0.000 1.195 85 A CA 1.294 53.438 52.037 0.180 0.000 0.616 85 A CB -0.446 18.613 19.000 0.098 0.000 0.832 85 A HN 0.181 nan 8.150 nan 0.000 0.443 86 E N -0.132 119.941 120.200 -0.211 0.000 2.169 86 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 86 E C 2.122 178.706 176.600 -0.027 0.000 1.016 86 E CA 1.831 58.125 56.400 -0.176 0.000 0.817 86 E CB -1.027 28.530 29.700 -0.238 0.000 0.736 86 E HN 0.646 nan 8.360 nan 0.000 0.462 87 T N 1.764 116.307 114.554 -0.019 0.000 2.580 87 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 87 T C 2.119 176.851 174.700 0.054 0.000 1.063 87 T CA 1.713 63.831 62.100 0.029 0.000 1.170 87 T CB -0.417 68.384 68.868 -0.111 0.000 0.863 87 T HN 0.186 nan 8.240 nan 0.000 0.418 88 I N 0.864 121.431 120.570 -0.005 0.000 2.315 88 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 88 I C 2.744 178.884 176.117 0.038 0.000 1.125 88 I CA 1.413 62.733 61.300 0.035 0.000 1.392 88 I CB -0.548 37.486 38.000 0.057 0.000 1.065 88 I HN 0.214 nan 8.210 nan 0.000 0.424 89 R N 0.602 121.119 120.500 0.029 0.000 2.096 89 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 89 R C 2.400 178.709 176.300 0.015 0.000 1.134 89 R CA 2.303 58.410 56.100 0.011 0.000 0.917 89 R CB -1.086 29.210 30.300 -0.006 0.000 0.832 89 R HN 0.324 nan 8.270 nan 0.000 0.430 90 T N 1.276 115.855 114.554 0.042 0.000 2.653 90 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 90 T C 2.092 176.830 174.700 0.064 0.000 1.035 90 T CA 1.820 63.935 62.100 0.026 0.000 1.154 90 T CB -0.500 68.376 68.868 0.014 0.000 0.862 90 T HN 0.020 nan 8.240 nan 0.000 0.441 91 V N 1.468 121.471 119.914 0.148 0.000 2.278 91 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 91 V C 2.392 178.505 176.094 0.032 0.000 1.062 91 V CA 1.886 64.256 62.300 0.118 0.000 1.038 91 V CB -0.744 31.137 31.823 0.095 0.000 0.646 91 V HN 0.515 nan 8.190 nan 0.000 0.447 92 I N 0.175 120.739 120.570 -0.010 0.000 2.233 92 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 92 I C 2.691 178.772 176.117 -0.059 0.000 1.093 92 I CA 1.244 62.512 61.300 -0.054 0.000 1.380 92 I CB -0.675 37.275 38.000 -0.082 0.000 1.067 92 I HN 0.269 nan 8.210 nan 0.000 0.413 93 A N 1.806 124.596 122.820 -0.050 0.000 1.940 93 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 93 A C 2.194 179.745 177.584 -0.055 0.000 1.176 93 A CA 1.712 53.714 52.037 -0.059 0.000 0.631 93 A CB -0.979 17.990 19.000 -0.050 0.000 0.814 93 A HN 0.627 nan 8.150 nan 0.000 0.446 94 I N -4.493 116.050 120.570 -0.046 0.000 3.564 94 I HA 0.128 4.298 4.170 -0.000 0.000 0.294 94 I C 1.098 177.196 176.117 -0.032 0.000 1.289 94 I CA 0.529 61.803 61.300 -0.044 0.000 1.325 94 I CB -0.114 37.857 38.000 -0.047 0.000 1.039 94 I HN 0.091 nan 8.210 nan 0.000 0.474 95 R N 1.230 121.708 120.500 -0.037 0.000 2.659 95 R HA 0.469 4.809 4.340 -0.000 0.000 0.418 95 R C -0.285 175.984 176.300 -0.052 0.000 1.076 95 R CA -0.320 55.758 56.100 -0.037 0.000 1.093 95 R CB 0.658 30.940 30.300 -0.030 0.000 1.400 95 R HN 0.315 nan 8.270 nan 0.000 0.583 96 I N 4.016 124.552 120.570 -0.057 0.000 2.322 96 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 96 I C -1.410 174.687 176.117 -0.033 0.000 1.060 96 I CA -1.789 59.474 61.300 -0.063 0.000 1.309 96 I CB 0.320 38.276 38.000 -0.073 0.000 1.415 96 I HN -0.116 nan 8.210 nan 0.000 0.492 97 P HA -0.059 nan 4.420 nan 0.000 0.272 97 P C -0.128 177.177 177.300 0.009 0.000 1.248 97 P CA -0.312 62.778 63.100 -0.016 0.000 0.799 97 P CB 0.593 32.278 31.700 -0.026 0.000 0.997 98 E N -0.071 120.132 120.200 0.005 0.000 2.442 98 E HA -0.150 4.200 4.350 -0.000 0.000 0.262 98 E C -0.211 176.425 176.600 0.060 0.000 1.004 98 E CA -0.177 56.240 56.400 0.028 0.000 0.928 98 E CB 0.078 29.780 29.700 0.004 0.000 0.937 98 E HN 0.401 nan 8.360 nan 0.000 0.446 99 H N 4.141 123.206 119.070 -0.008 0.000 3.160 99 H HA 0.193 4.749 4.556 -0.000 0.000 0.257 99 H C -0.760 174.567 175.328 -0.002 0.000 1.140 99 H CA 0.323 56.371 56.048 0.001 0.000 1.492 99 H CB 0.035 29.800 29.762 0.006 0.000 1.529 99 H HN 0.349 nan 8.280 nan 0.000 0.490 100 K N 2.608 122.828 120.400 -0.300 0.000 2.312 100 K HA 0.235 4.555 4.320 -0.000 0.000 0.236 100 K C 0.449 176.845 176.600 -0.341 0.000 1.079 100 K CA -0.917 55.206 56.287 -0.274 0.000 0.900 100 K CB 1.213 33.635 32.500 -0.131 0.000 1.297 100 K HN 0.479 nan 8.250 nan 0.000 0.498 101 E N -0.399 119.678 120.200 -0.205 0.000 2.489 101 E HA 0.190 4.540 4.350 -0.000 0.000 0.204 101 E C -0.358 176.192 176.600 -0.083 0.000 1.006 101 E CA 0.027 56.339 56.400 -0.148 0.000 0.936 101 E CB 1.360 30.996 29.700 -0.106 0.000 1.002 101 E HN 0.529 nan 8.360 nan 0.000 0.488 102 A N 0.375 123.152 122.820 -0.073 0.000 2.485 102 A HA 0.534 4.854 4.320 -0.000 0.000 0.292 102 A C -0.231 177.327 177.584 -0.044 0.000 1.147 102 A CA 0.114 52.124 52.037 -0.045 0.000 0.750 102 A CB 1.145 20.125 19.000 -0.032 0.000 1.331 102 A HN -0.017 nan 8.150 nan 0.000 0.419 103 D N -0.954 119.427 120.400 -0.031 0.000 2.978 103 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 103 D C 0.502 176.783 176.300 -0.032 0.000 1.093 103 D CA 1.673 55.652 54.000 -0.034 0.000 1.006 103 D CB -1.002 39.770 40.800 -0.047 0.000 1.116 103 D HN 0.525 nan 8.370 nan 0.000 0.419 104 N N 0.251 118.938 118.700 -0.023 0.000 2.575 104 N HA 0.006 4.746 4.740 -0.000 0.000 0.192 104 N C 1.864 177.377 175.510 0.004 0.000 1.200 104 N CA 0.309 53.356 53.050 -0.004 0.000 0.897 104 N CB -0.054 38.441 38.487 0.012 0.000 0.990 104 N HN 0.475 nan 8.380 nan 0.000 0.449 105 L N 0.453 121.671 121.223 -0.009 0.000 2.010 105 L HA -0.249 4.091 4.340 -0.000 0.000 0.219 105 L C 2.505 179.368 176.870 -0.011 0.000 1.077 105 L CA 1.882 56.716 54.840 -0.010 0.000 0.773 105 L CB -1.209 40.839 42.059 -0.019 0.000 0.892 105 L HN 0.210 nan 8.230 nan 0.000 0.436 106 G N -0.387 108.397 108.800 -0.027 0.000 2.666 106 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 106 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 106 G C 1.484 176.372 174.900 -0.019 0.000 1.294 106 G CA 1.375 46.451 45.100 -0.040 0.000 0.811 106 G HN 0.182 nan 8.290 nan 0.000 0.594 107 V N 1.958 121.864 119.914 -0.013 0.000 2.351 107 V HA -0.434 3.686 4.120 -0.000 0.000 0.245 107 V C 3.292 179.430 176.094 0.074 0.000 1.059 107 V CA 3.406 65.712 62.300 0.009 0.000 1.105 107 V CB -1.555 30.309 31.823 0.068 0.000 0.845 107 V HN 0.681 nan 8.190 nan 0.000 0.477 108 A N -0.846 122.063 122.820 0.148 0.000 1.958 108 A HA -0.235 4.084 4.320 -0.000 0.000 0.221 108 A C 2.280 179.933 177.584 0.116 0.000 1.178 108 A CA 2.743 54.890 52.037 0.184 0.000 0.642 108 A CB -0.827 18.223 19.000 0.083 0.000 0.816 108 A HN 0.490 nan 8.150 nan 0.000 0.453 109 V N 0.378 120.315 119.914 0.038 0.000 2.252 109 V HA -0.399 3.721 4.120 -0.000 0.000 0.249 109 V C 2.695 178.783 176.094 -0.011 0.000 1.056 109 V CA 2.430 64.731 62.300 0.002 0.000 1.022 109 V CB -1.178 30.622 31.823 -0.038 0.000 0.641 109 V HN 0.742 nan 8.190 nan 0.000 0.445 110 Q N -1.047 118.720 119.800 -0.054 0.000 2.112 110 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 110 Q C 2.250 178.195 176.000 -0.091 0.000 0.987 110 Q CA 1.848 57.585 55.803 -0.110 0.000 0.858 110 Q CB -0.511 28.120 28.738 -0.178 0.000 0.905 110 Q HN 0.711 nan 8.270 nan 0.000 0.420 111 H N 0.715 119.777 119.070 -0.014 0.000 2.253 111 H HA -0.086 4.470 4.556 -0.000 0.000 0.296 111 H C 2.276 177.605 175.328 0.001 0.000 1.074 111 H CA 1.752 57.798 56.048 -0.004 0.000 1.263 111 H CB -0.368 29.394 29.762 0.001 0.000 1.363 111 H HN 0.370 nan 8.280 nan 0.000 0.489 112 A N 0.657 123.562 122.820 0.141 0.000 1.940 112 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 112 A C 2.830 180.451 177.584 0.062 0.000 1.176 112 A CA 1.791 53.878 52.037 0.083 0.000 0.631 112 A CB -0.894 18.142 19.000 0.060 0.000 0.814 112 A HN 0.241 nan 8.150 nan 0.000 0.446 113 V N -0.032 119.907 119.914 0.041 0.000 2.720 113 V HA -0.214 3.906 4.120 -0.000 0.000 0.256 113 V C 2.381 178.496 176.094 0.036 0.000 1.082 113 V CA 1.704 64.021 62.300 0.029 0.000 1.101 113 V CB -0.679 31.128 31.823 -0.026 0.000 0.693 113 V HN 0.539 nan 8.190 nan 0.000 0.479 114 L N -0.589 120.653 121.223 0.032 0.000 2.121 114 L HA -0.029 4.311 4.340 -0.000 0.000 0.200 114 L C 2.485 179.389 176.870 0.056 0.000 1.077 114 L CA 1.268 56.129 54.840 0.035 0.000 0.766 114 L CB -0.748 41.322 42.059 0.020 0.000 0.931 114 L HN 0.149 nan 8.230 nan 0.000 0.452 115 K N 0.318 120.761 120.400 0.071 0.000 2.207 115 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 115 K C 1.837 178.468 176.600 0.053 0.000 1.046 115 K CA 1.712 58.038 56.287 0.064 0.000 0.929 115 K CB -0.029 32.510 32.500 0.065 0.000 0.720 115 K HN 0.115 nan 8.250 nan 0.000 0.463 116 V N 1.072 121.020 119.914 0.057 0.000 2.273 116 V HA -0.216 3.904 4.120 -0.000 0.000 0.242 116 V C 2.246 178.374 176.094 0.057 0.000 1.035 116 V CA 1.601 63.934 62.300 0.056 0.000 1.013 116 V CB -0.329 31.534 31.823 0.068 0.000 0.652 116 V HN 0.312 nan 8.190 nan 0.000 0.452 117 I N 0.442 121.058 120.570 0.076 0.000 2.147 117 I HA -0.392 3.778 4.170 -0.000 0.000 0.245 117 I C 2.400 178.551 176.117 0.058 0.000 1.059 117 I CA 2.046 63.399 61.300 0.088 0.000 1.320 117 I CB -0.597 37.458 38.000 0.092 0.000 1.021 117 I HN 0.447 nan 8.210 nan 0.000 0.415 118 D N 0.633 121.064 120.400 0.051 0.000 2.156 118 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 118 D C 1.948 178.269 176.300 0.035 0.000 0.998 118 D CA 1.732 55.761 54.000 0.048 0.000 0.842 118 D CB -0.508 40.320 40.800 0.046 0.000 0.974 118 D HN 0.458 nan 8.370 nan 0.000 0.447 119 E N 0.590 120.802 120.200 0.020 0.000 2.136 119 E HA -0.218 4.132 4.350 -0.000 0.000 0.202 119 E C 2.301 178.881 176.600 -0.034 0.000 1.019 119 E CA 0.575 56.971 56.400 -0.007 0.000 0.819 119 E CB -0.244 29.453 29.700 -0.005 0.000 0.739 119 E HN 0.259 nan 8.360 nan 0.000 0.458 120 L N 1.043 122.249 121.223 -0.028 0.000 1.943 120 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 120 L C 2.651 179.500 176.870 -0.036 0.000 1.074 120 L CA 2.118 56.918 54.840 -0.067 0.000 0.759 120 L CB -0.444 41.566 42.059 -0.082 0.000 0.888 120 L HN 0.208 nan 8.230 nan 0.000 0.433 121 E N -0.181 120.041 120.200 0.036 0.000 2.160 121 E HA -0.303 4.047 4.350 -0.000 0.000 0.195 121 E C 2.199 178.868 176.600 0.116 0.000 0.991 121 E CA 1.618 58.113 56.400 0.158 0.000 0.810 121 E CB -0.616 29.234 29.700 0.249 0.000 0.742 121 E HN 0.619 nan 8.360 nan 0.000 0.466 122 I N 1.189 121.792 120.570 0.055 0.000 2.286 122 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 122 I C 1.880 177.971 176.117 -0.044 0.000 1.115 122 I CA 1.362 62.669 61.300 0.011 0.000 1.392 122 I CB 0.091 38.094 38.000 0.006 0.000 1.065 122 I HN 0.027 nan 8.210 nan 0.000 0.418 123 K N -0.770 119.590 120.400 -0.067 0.000 2.444 123 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 123 K C 1.561 178.103 176.600 -0.098 0.000 1.024 123 K CA 0.513 56.734 56.287 -0.109 0.000 1.077 123 K CB 0.280 32.663 32.500 -0.195 0.000 0.833 123 K HN 0.256 nan 8.250 nan 0.000 0.517 124 T N 1.104 115.612 114.554 -0.077 0.000 3.009 124 T HA 0.137 4.487 4.350 -0.000 0.000 0.258 124 T C 0.575 175.178 174.700 -0.161 0.000 1.063 124 T CA 0.354 62.399 62.100 -0.091 0.000 1.139 124 T CB 0.171 69.043 68.868 0.006 0.000 0.890 124 T HN 0.031 nan 8.240 nan 0.000 0.471 125 L N 1.899 123.011 121.223 -0.184 0.000 2.305 125 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 125 L C 1.280 177.946 176.870 -0.340 0.000 1.085 125 L CA -1.078 53.560 54.840 -0.337 0.000 0.813 125 L CB 0.632 42.478 42.059 -0.355 0.000 1.157 125 L HN 0.141 nan 8.230 nan 0.000 0.436 126 G N 2.127 110.618 108.800 -0.516 0.000 2.647 126 G HA2 0.377 4.337 3.960 -0.000 0.000 0.271 126 G HA3 0.377 4.337 3.960 -0.000 0.000 0.271 126 G C -0.318 174.438 174.900 -0.239 0.000 1.300 126 G CA 0.205 45.085 45.100 -0.367 0.000 0.997 126 G HN 0.796 nan 8.290 nan 0.000 0.533 127 S N -2.102 113.599 115.700 0.002 0.000 2.523 127 S HA 0.394 4.864 4.470 -0.000 0.000 0.335 127 S C -0.265 174.397 174.600 0.104 0.000 0.817 127 S CA -0.252 58.009 58.200 0.102 0.000 0.800 127 S CB -0.070 63.149 63.200 0.032 0.000 1.106 127 S HN 1.727 nan 8.310 nan 0.000 0.490 128 G N 1.481 110.367 108.800 0.143 0.000 2.491 128 G HA2 0.405 4.365 3.960 -0.000 0.000 0.238 128 G HA3 0.405 4.365 3.960 -0.000 0.000 0.238 128 G C 0.081 175.029 174.900 0.080 0.000 1.277 128 G CA -0.617 44.552 45.100 0.115 0.000 0.851 128 G HN 0.838 nan 8.290 nan 0.000 0.573 129 E N 1.334 121.577 120.200 0.072 0.000 2.877 129 E HA -0.084 4.266 4.350 -0.000 0.000 0.230 129 E C 0.951 177.579 176.600 0.047 0.000 1.126 129 E CA 0.340 56.772 56.400 0.053 0.000 0.946 129 E CB 0.396 30.128 29.700 0.054 0.000 0.965 129 E HN 0.508 nan 8.360 nan 0.000 0.529 130 K N 1.119 121.545 120.400 0.042 0.000 2.155 130 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 130 K C 0.562 177.180 176.600 0.029 0.000 1.052 130 K CA 0.814 57.123 56.287 0.037 0.000 0.948 130 K CB 0.000 32.522 32.500 0.036 0.000 0.728 130 K HN 0.631 nan 8.250 nan 0.000 0.448 131 S N -1.268 114.448 115.700 0.026 0.000 3.681 131 S HA -0.131 4.339 4.470 -0.000 0.000 0.473 131 S C 0.315 174.926 174.600 0.019 0.000 0.830 131 S CA 0.387 58.600 58.200 0.022 0.000 1.355 131 S CB -1.888 61.325 63.200 0.021 0.000 0.892 131 S HN 0.574 nan 8.310 nan 0.000 0.649 132 G N 1.274 110.085 108.800 0.018 0.000 4.120 132 G HA2 0.369 4.329 3.960 -0.000 0.000 0.209 132 G HA3 0.369 4.329 3.960 -0.000 0.000 0.209 132 G C 0.100 175.009 174.900 0.015 0.000 1.430 132 G CA 0.450 45.559 45.100 0.016 0.000 0.975 132 G HN 1.946 nan 8.290 nan 0.000 0.525 133 S N 0.942 116.651 115.700 0.016 0.000 2.562 133 S HA 0.483 4.953 4.470 -0.000 0.000 0.281 133 S C 1.359 175.967 174.600 0.014 0.000 1.333 133 S CA 0.526 58.735 58.200 0.014 0.000 1.052 133 S CB 1.694 64.902 63.200 0.015 0.000 0.884 133 S HN 0.874 nan 8.310 nan 0.000 0.506 134 G N 1.695 110.503 108.800 0.013 0.000 2.777 134 G HA2 0.414 4.374 3.960 -0.000 0.000 0.211 134 G HA3 0.414 4.374 3.960 -0.000 0.000 0.211 134 G C 0.629 175.536 174.900 0.013 0.000 1.149 134 G CA -0.016 45.092 45.100 0.012 0.000 0.785 134 G HN 0.979 nan 8.290 nan 0.000 0.536 135 G N -0.132 108.677 108.800 0.014 0.000 2.553 135 G HA2 0.468 4.428 3.960 -0.000 0.000 0.278 135 G HA3 0.468 4.428 3.960 -0.000 0.000 0.278 135 G C 0.322 175.233 174.900 0.018 0.000 1.349 135 G CA 0.069 45.179 45.100 0.016 0.000 1.037 135 G HN 0.517 nan 8.290 nan 0.000 0.508 136 A N 1.495 124.329 122.820 0.024 0.000 2.476 136 A HA 0.454 4.774 4.320 -0.000 0.000 0.275 136 A C -1.337 176.261 177.584 0.023 0.000 1.133 136 A CA -0.827 51.228 52.037 0.030 0.000 0.797 136 A CB -0.639 18.391 19.000 0.051 0.000 1.081 136 A HN 0.525 nan 8.150 nan 0.000 0.510 137 P HA -0.003 nan 4.420 nan 0.000 0.261 137 P C -0.027 177.277 177.300 0.007 0.000 1.173 137 P CA 0.364 63.472 63.100 0.013 0.000 0.760 137 P CB 0.055 31.764 31.700 0.014 0.000 0.783 138 T N 5.565 120.117 114.554 -0.004 0.000 2.902 138 T HA 0.159 4.509 4.350 -0.000 0.000 0.301 138 T C -1.905 172.778 174.700 -0.027 0.000 1.012 138 T CA -0.448 61.639 62.100 -0.023 0.000 1.151 138 T CB -0.598 68.253 68.868 -0.029 0.000 0.946 138 T HN 0.371 nan 8.240 nan 0.000 0.542 139 P HA 0.130 nan 4.420 nan 0.000 0.267 139 P C 1.258 178.535 177.300 -0.038 0.000 1.200 139 P CA -0.260 62.817 63.100 -0.038 0.000 0.772 139 P CB 0.358 32.041 31.700 -0.027 0.000 0.855 140 I N 0.843 121.367 120.570 -0.077 0.000 2.132 140 I HA -0.347 3.823 4.170 -0.000 0.000 0.238 140 I C 1.568 177.694 176.117 0.014 0.000 1.012 140 I CA 1.920 63.180 61.300 -0.067 0.000 1.288 140 I CB -1.538 36.343 38.000 -0.199 0.000 0.997 140 I HN 0.707 nan 8.210 nan 0.000 0.402 141 G N -0.087 108.812 108.800 0.165 0.000 2.645 141 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 141 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 141 G C 0.460 175.362 174.900 0.002 0.000 1.322 141 G CA 0.095 45.261 45.100 0.109 0.000 0.898 141 G HN 0.186 nan 8.290 nan 0.000 0.573 142 M N -0.907 118.576 119.600 -0.196 0.000 2.622 142 M HA -0.248 4.232 4.480 -0.000 0.000 0.257 142 M C 2.193 178.510 176.300 0.028 0.000 1.047 142 M CA 2.608 57.796 55.300 -0.188 0.000 1.054 142 M CB -1.633 30.727 32.600 -0.399 0.000 1.295 142 M HN 0.604 nan 8.290 nan 0.000 0.462 143 Y N -0.227 120.085 120.300 0.019 0.000 2.542 143 Y HA 0.124 4.674 4.550 -0.000 0.000 0.326 143 Y C 2.182 178.138 175.900 0.093 0.000 1.218 143 Y CA -0.437 57.690 58.100 0.046 0.000 1.277 143 Y CB -0.802 37.678 38.460 0.034 0.000 1.064 143 Y HN 0.344 nan 8.280 nan 0.000 0.499 144 A N 0.721 123.670 122.820 0.215 0.000 1.865 144 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 144 A C 2.084 179.849 177.584 0.302 0.000 1.191 144 A CA 1.500 53.640 52.037 0.171 0.000 0.623 144 A CB -0.830 18.243 19.000 0.121 0.000 0.826 144 A HN 0.464 nan 8.150 nan 0.000 0.444 145 L N -0.249 121.135 121.223 0.268 0.000 1.978 145 L HA -0.252 4.088 4.340 -0.000 0.000 0.218 145 L C 2.477 179.529 176.870 0.304 0.000 1.075 145 L CA 2.791 57.802 54.840 0.285 0.000 0.767 145 L CB -0.802 41.375 42.059 0.197 0.000 0.890 145 L HN 0.532 nan 8.230 nan 0.000 0.434 146 R N 0.184 120.819 120.500 0.225 0.000 2.171 146 R HA -0.272 4.068 4.340 -0.000 0.000 0.226 146 R C 2.290 178.705 176.300 0.192 0.000 1.113 146 R CA 2.265 58.457 56.100 0.154 0.000 0.887 146 R CB -1.084 29.268 30.300 0.088 0.000 0.830 146 R HN 0.495 nan 8.270 nan 0.000 0.432 147 E N -1.389 118.959 120.200 0.246 0.000 2.279 147 E HA -0.302 4.048 4.350 -0.000 0.000 0.205 147 E C 1.624 178.406 176.600 0.304 0.000 1.028 147 E CA 1.709 58.279 56.400 0.283 0.000 0.830 147 E CB -0.361 29.560 29.700 0.369 0.000 0.736 147 E HN 0.503 nan 8.360 nan 0.000 0.478 148 Y N 0.591 121.048 120.300 0.262 0.000 2.084 148 Y HA -0.201 4.349 4.550 -0.000 0.000 0.279 148 Y C 1.826 177.625 175.900 -0.169 0.000 1.119 148 Y CA 1.955 59.985 58.100 -0.115 0.000 1.101 148 Y CB -0.845 37.714 38.460 0.165 0.000 0.989 148 Y HN 0.012 nan 8.280 nan 0.000 0.484 149 L N -0.416 120.635 121.223 -0.287 0.000 2.021 149 L HA -0.331 4.009 4.340 -0.000 0.000 0.215 149 L C 2.543 179.269 176.870 -0.240 0.000 1.074 149 L CA 1.798 56.427 54.840 -0.352 0.000 0.760 149 L CB -1.130 40.848 42.059 -0.135 0.000 0.889 149 L HN 0.165 nan 8.230 nan 0.000 0.433 150 S N -0.095 115.533 115.700 -0.119 0.000 2.369 150 S HA -0.295 4.175 4.470 -0.000 0.000 0.225 150 S C 2.169 176.701 174.600 -0.113 0.000 1.043 150 S CA 1.654 59.806 58.200 -0.081 0.000 1.074 150 S CB -0.503 62.685 63.200 -0.018 0.000 0.962 150 S HN 0.549 nan 8.310 nan 0.000 0.433 151 A N 1.016 123.751 122.820 -0.141 0.000 1.969 151 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 151 A C 2.095 179.558 177.584 -0.203 0.000 1.169 151 A CA 1.279 53.225 52.037 -0.151 0.000 0.635 151 A CB -0.426 18.477 19.000 -0.162 0.000 0.810 151 A HN 0.408 nan 8.150 nan 0.000 0.445 152 R N 0.270 120.576 120.500 -0.322 0.000 2.057 152 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 152 R C 2.661 178.838 176.300 -0.204 0.000 1.136 152 R CA 1.807 57.714 56.100 -0.321 0.000 0.952 152 R CB -0.315 29.645 30.300 -0.566 0.000 0.848 152 R HN 0.662 nan 8.270 nan 0.000 0.430 153 S N -0.204 115.380 115.700 -0.194 0.000 2.372 153 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 153 S C 1.930 176.476 174.600 -0.090 0.000 1.044 153 S CA 2.044 60.170 58.200 -0.124 0.000 1.050 153 S CB -0.958 62.178 63.200 -0.105 0.000 0.901 153 S HN 0.361 nan 8.310 nan 0.000 0.447 154 T N 2.340 116.841 114.554 -0.088 0.000 2.624 154 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 154 T C 1.881 176.548 174.700 -0.056 0.000 1.041 154 T CA 1.871 63.933 62.100 -0.063 0.000 1.159 154 T CB -0.828 68.004 68.868 -0.060 0.000 0.863 154 T HN 0.350 nan 8.240 nan 0.000 0.434 155 V N 1.230 121.104 119.914 -0.067 0.000 2.626 155 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 155 V C 2.387 178.457 176.094 -0.039 0.000 1.067 155 V CA 1.509 63.778 62.300 -0.051 0.000 1.081 155 V CB -0.670 31.117 31.823 -0.059 0.000 0.686 155 V HN 0.540 nan 8.190 nan 0.000 0.468 156 E N 0.021 120.192 120.200 -0.048 0.000 2.028 156 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 156 E C 2.021 178.604 176.600 -0.027 0.000 0.988 156 E CA 1.390 57.770 56.400 -0.034 0.000 0.799 156 E CB -0.194 29.478 29.700 -0.047 0.000 0.755 156 E HN 0.579 nan 8.360 nan 0.000 0.447 157 D N 1.097 121.478 120.400 -0.033 0.000 2.127 157 D HA -0.206 4.434 4.640 -0.000 0.000 0.190 157 D C 1.809 178.097 176.300 -0.019 0.000 1.000 157 D CA 1.363 55.347 54.000 -0.026 0.000 0.839 157 D CB -0.210 40.574 40.800 -0.028 0.000 0.955 157 D HN 0.115 nan 8.370 nan 0.000 0.446 158 K N 0.169 120.557 120.400 -0.020 0.000 2.113 158 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 158 K C 2.329 178.923 176.600 -0.010 0.000 1.047 158 K CA 0.730 57.008 56.287 -0.015 0.000 0.928 158 K CB -0.137 32.353 32.500 -0.016 0.000 0.716 158 K HN 0.190 nan 8.250 nan 0.000 0.446 159 L N 0.316 121.533 121.223 -0.009 0.000 2.307 159 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 159 L C 2.035 178.903 176.870 -0.002 0.000 1.099 159 L CA 0.388 55.226 54.840 -0.002 0.000 0.816 159 L CB 0.014 42.076 42.059 0.005 0.000 0.952 159 L HN 0.146 nan 8.230 nan 0.000 0.455 160 L N -1.330 119.888 121.223 -0.007 0.000 2.189 160 L HA 0.315 4.655 4.340 -0.000 0.000 0.199 160 L C 0.994 177.860 176.870 -0.008 0.000 1.074 160 L CA 0.659 55.495 54.840 -0.007 0.000 0.783 160 L CB -0.283 41.770 42.059 -0.011 0.000 0.955 160 L HN 0.295 nan 8.230 nan 0.000 0.460 173 G N -0.834 107.964 108.800 -0.003 0.000 2.509 173 G HA2 0.624 4.584 3.960 -0.000 0.000 0.328 173 G HA3 0.624 4.584 3.960 -0.000 0.000 0.328 173 G C 0.018 174.917 174.900 -0.002 0.000 1.194 173 G CA 0.436 45.535 45.100 -0.003 0.000 0.967 173 G HN 1.157 nan 8.290 nan 0.000 0.488 174 S N -1.134 114.565 115.700 -0.002 0.000 2.617 174 S HA 0.217 4.687 4.470 -0.000 0.000 0.269 174 S C 0.777 175.378 174.600 0.002 0.000 1.292 174 S CA -0.419 57.780 58.200 -0.001 0.000 1.010 174 S CB 1.121 64.319 63.200 -0.003 0.000 0.944 174 S HN 0.490 nan 8.310 nan 0.000 0.536 175 Q N 1.473 121.274 119.800 0.002 0.000 2.282 175 Q HA 0.153 4.493 4.340 -0.000 0.000 0.206 175 Q C 0.334 176.336 176.000 0.004 0.000 0.878 175 Q CA 0.015 55.821 55.803 0.003 0.000 0.944 175 Q CB 0.235 28.975 28.738 0.002 0.000 1.100 175 Q HN 0.600 nan 8.270 nan 0.000 0.509 176 S N 3.723 119.424 115.700 0.002 0.000 2.509 176 S HA 0.055 4.525 4.470 -0.000 0.000 0.287 176 S C -1.248 173.354 174.600 0.004 0.000 1.248 176 S CA -1.042 57.159 58.200 0.002 0.000 1.089 176 S CB 0.686 63.885 63.200 -0.002 0.000 0.900 176 S HN 0.074 nan 8.310 nan 0.000 0.496 177 P HA -0.016 nan 4.420 nan 0.000 0.221 177 P C 1.191 178.494 177.300 0.006 0.000 1.150 177 P CA 0.726 63.831 63.100 0.009 0.000 0.800 177 P CB 0.081 31.786 31.700 0.009 0.000 0.787 178 S N 0.199 115.898 115.700 -0.001 0.000 2.395 178 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 178 S C 1.857 176.449 174.600 -0.013 0.000 1.027 178 S CA 0.480 58.676 58.200 -0.007 0.000 0.965 178 S CB -1.113 62.082 63.200 -0.008 0.000 0.812 178 S HN 0.063 nan 8.310 nan 0.000 0.482 179 L N 1.554 122.771 121.223 -0.009 0.000 2.189 179 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 179 L C 1.891 178.754 176.870 -0.012 0.000 1.097 179 L CA 1.329 56.161 54.840 -0.013 0.000 0.764 179 L CB -0.468 41.586 42.059 -0.008 0.000 0.900 179 L HN 0.261 nan 8.230 nan 0.000 0.436 180 L N -1.031 120.192 121.223 0.000 0.000 2.007 180 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 180 L C 2.210 179.068 176.870 -0.019 0.000 1.073 180 L CA 1.672 56.523 54.840 0.019 0.000 0.744 180 L CB -0.464 41.621 42.059 0.043 0.000 0.898 180 L HN 0.236 nan 8.230 nan 0.000 0.435 181 L N -0.491 120.712 121.223 -0.033 0.000 2.265 181 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 181 L C 2.433 179.231 176.870 -0.119 0.000 1.117 181 L CA 1.298 56.089 54.840 -0.081 0.000 0.782 181 L CB -0.729 41.305 42.059 -0.042 0.000 0.914 181 L HN 0.482 nan 8.230 nan 0.000 0.441 182 E N 0.854 121.005 120.200 -0.082 0.000 2.106 182 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 182 E C 2.238 178.769 176.600 -0.115 0.000 0.984 182 E CA 0.786 57.139 56.400 -0.078 0.000 0.806 182 E CB 0.058 29.728 29.700 -0.050 0.000 0.750 182 E HN 0.333 nan 8.360 nan 0.000 0.458 183 L N 1.575 122.726 121.223 -0.120 0.000 1.970 183 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 183 L C 2.653 179.345 176.870 -0.297 0.000 1.071 183 L CA 2.192 56.957 54.840 -0.126 0.000 0.751 183 L CB -0.528 41.521 42.059 -0.017 0.000 0.889 183 L HN 0.054 nan 8.230 nan 0.000 0.432 184 R N -1.138 118.978 120.500 -0.639 0.000 2.119 184 R HA -0.296 4.044 4.340 -0.000 0.000 0.246 184 R C 2.355 178.388 176.300 -0.447 0.000 1.146 184 R CA 2.104 57.528 56.100 -1.127 0.000 0.962 184 R CB -0.328 29.388 30.300 -0.974 0.000 0.863 184 R HN 0.448 nan 8.270 nan 0.000 0.442 185 Q N 0.671 120.322 119.800 -0.249 0.000 2.020 185 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 185 Q C 2.025 177.990 176.000 -0.059 0.000 0.982 185 Q CA 1.977 57.715 55.803 -0.109 0.000 0.838 185 Q CB -0.222 28.473 28.738 -0.071 0.000 0.899 185 Q HN 0.497 nan 8.270 nan 0.000 0.423 186 I N 0.762 121.290 120.570 -0.071 0.000 2.248 186 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 186 I C 1.660 177.797 176.117 0.033 0.000 1.107 186 I CA 1.412 62.679 61.300 -0.054 0.000 1.373 186 I CB -0.450 37.483 38.000 -0.113 0.000 1.055 186 I HN 0.248 nan 8.210 nan 0.000 0.418 187 D N 1.079 121.515 120.400 0.059 0.000 2.084 187 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 187 D C 2.232 178.558 176.300 0.044 0.000 0.990 187 D CA 1.863 55.933 54.000 0.116 0.000 0.826 187 D CB -0.069 40.829 40.800 0.163 0.000 0.971 187 D HN 0.390 nan 8.370 nan 0.000 0.453 188 A N 0.905 123.744 122.820 0.031 0.000 1.840 188 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 188 A C 1.980 179.500 177.584 -0.106 0.000 1.198 188 A CA 1.772 53.823 52.037 0.024 0.000 0.608 188 A CB -0.821 18.260 19.000 0.135 0.000 0.839 188 A HN 0.059 nan 8.150 nan 0.000 0.443 189 D N -1.233 119.157 120.400 -0.016 0.000 2.191 189 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 189 D C 1.514 177.840 176.300 0.043 0.000 1.007 189 D CA 1.742 55.748 54.000 0.011 0.000 0.865 189 D CB -0.251 40.605 40.800 0.093 0.000 0.929 189 D HN 0.344 nan 8.370 nan 0.000 0.447 190 F N -0.308 119.538 119.950 -0.172 0.000 2.186 190 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 190 F C 2.240 177.866 175.800 -0.289 0.000 1.090 190 F CA 0.739 58.607 58.000 -0.219 0.000 1.307 190 F CB -0.302 38.531 39.000 -0.278 0.000 1.019 190 F HN 0.044 nan 8.300 nan 0.000 0.489 191 M N -0.918 118.587 119.600 -0.158 0.000 2.296 191 M HA -0.122 4.358 4.480 -0.000 0.000 0.265 191 M C 2.269 178.374 176.300 -0.326 0.000 1.064 191 M CA 1.008 56.170 55.300 -0.231 0.000 1.109 191 M CB -1.266 31.234 32.600 -0.166 0.000 1.396 191 M HN 0.235 nan 8.290 nan 0.000 0.430 192 L N 0.747 121.698 121.223 -0.453 0.000 1.988 192 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 192 L C 2.219 178.928 176.870 -0.269 0.000 1.071 192 L CA 2.009 56.611 54.840 -0.397 0.000 0.744 192 L CB -0.839 40.999 42.059 -0.368 0.000 0.893 192 L HN 0.123 nan 8.230 nan 0.000 0.433 193 K N -0.929 119.300 120.400 -0.285 0.000 2.173 193 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 193 K C 1.836 178.186 176.600 -0.418 0.000 1.046 193 K CA 1.734 57.824 56.287 -0.327 0.000 0.929 193 K CB -0.204 32.029 32.500 -0.444 0.000 0.720 193 K HN 0.371 nan 8.250 nan 0.000 0.453 194 V N 1.589 121.230 119.914 -0.456 0.000 2.270 194 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 194 V C 2.197 178.038 176.094 -0.421 0.000 1.043 194 V CA 2.208 64.157 62.300 -0.584 0.000 1.014 194 V CB -0.576 30.991 31.823 -0.428 0.000 0.645 194 V HN 0.507 nan 8.190 nan 0.000 0.447 195 E N 0.608 120.662 120.200 -0.243 0.000 2.106 195 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 195 E C 2.181 178.713 176.600 -0.114 0.000 0.984 195 E CA 1.274 57.593 56.400 -0.135 0.000 0.806 195 E CB -0.518 29.140 29.700 -0.071 0.000 0.750 195 E HN 0.503 nan 8.360 nan 0.000 0.458 196 L N 0.876 122.019 121.223 -0.134 0.000 2.079 196 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 196 L C 2.730 179.570 176.870 -0.049 0.000 1.081 196 L CA 1.349 56.137 54.840 -0.088 0.000 0.752 196 L CB -0.481 41.519 42.059 -0.098 0.000 0.896 196 L HN 0.328 nan 8.230 nan 0.000 0.433 197 A N -0.237 122.512 122.820 -0.118 0.000 1.930 197 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 197 A C 2.420 180.044 177.584 0.066 0.000 1.176 197 A CA 1.598 53.616 52.037 -0.032 0.000 0.632 197 A CB -0.733 18.188 19.000 -0.133 0.000 0.819 197 A HN 0.503 nan 8.150 nan 0.000 0.445 198 T N -2.604 111.957 114.554 0.011 0.000 2.737 198 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 198 T C 1.824 176.559 174.700 0.057 0.000 1.038 198 T CA 2.055 64.207 62.100 0.087 0.000 1.144 198 T CB -1.214 67.684 68.868 0.051 0.000 0.866 198 T HN 0.294 nan 8.240 nan 0.000 0.434 199 T N 0.986 115.556 114.554 0.027 0.000 2.759 199 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 199 T C 1.816 176.546 174.700 0.050 0.000 1.042 199 T CA 1.607 63.717 62.100 0.017 0.000 1.140 199 T CB -0.563 68.296 68.868 -0.015 0.000 0.864 199 T HN 0.493 nan 8.240 nan 0.000 0.455 200 H N 0.922 119.977 119.070 -0.025 0.000 2.307 200 H HA 0.103 4.659 4.556 -0.000 0.000 0.303 200 H C 2.266 177.576 175.328 -0.031 0.000 1.073 200 H CA 0.780 56.814 56.048 -0.025 0.000 1.338 200 H CB -0.598 29.150 29.762 -0.023 0.000 1.389 200 H HN 0.133 nan 8.280 nan 0.000 0.503 201 L N 0.450 121.745 121.223 0.120 0.000 2.021 201 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 201 L C 2.520 179.374 176.870 -0.026 0.000 1.074 201 L CA 1.643 56.480 54.840 -0.005 0.000 0.760 201 L CB -1.357 40.690 42.059 -0.020 0.000 0.889 201 L HN 0.255 nan 8.230 nan 0.000 0.433 202 S N -0.583 115.118 115.700 0.002 0.000 2.359 202 S HA -0.232 4.237 4.470 -0.000 0.000 0.222 202 S C 1.907 176.503 174.600 -0.007 0.000 1.038 202 S CA 2.062 60.252 58.200 -0.017 0.000 1.051 202 S CB -0.631 62.569 63.200 0.000 0.000 0.944 202 S HN 0.505 nan 8.310 nan 0.000 0.433 203 T N 2.396 116.968 114.554 0.030 0.000 2.570 203 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 203 T C 1.844 176.568 174.700 0.041 0.000 1.071 203 T CA 1.924 64.047 62.100 0.040 0.000 1.172 203 T CB -0.490 68.409 68.868 0.051 0.000 0.864 203 T HN 0.156 nan 8.240 nan 0.000 0.421 204 M N 0.965 120.605 119.600 0.067 0.000 2.110 204 M HA -0.124 4.356 4.480 -0.000 0.000 0.257 204 M C 2.268 178.530 176.300 -0.064 0.000 1.071 204 M CA 1.452 56.755 55.300 0.005 0.000 1.096 204 M CB -1.023 31.545 32.600 -0.053 0.000 1.300 204 M HN 0.139 nan 8.290 nan 0.000 0.411 205 V N -0.068 119.756 119.914 -0.151 0.000 2.219 205 V HA -0.390 3.730 4.120 -0.000 0.000 0.248 205 V C 2.290 178.341 176.094 -0.071 0.000 1.053 205 V CA 2.531 64.683 62.300 -0.247 0.000 1.009 205 V CB -0.900 30.712 31.823 -0.352 0.000 0.636 205 V HN 0.467 nan 8.190 nan 0.000 0.445 206 R N 0.028 120.511 120.500 -0.029 0.000 2.140 206 R HA -0.273 4.067 4.340 -0.000 0.000 0.250 206 R C 2.360 178.694 176.300 0.056 0.000 1.150 206 R CA 1.829 57.945 56.100 0.028 0.000 0.966 206 R CB -0.753 29.560 30.300 0.021 0.000 0.869 206 R HN 0.615 nan 8.270 nan 0.000 0.445 207 A N 0.266 123.113 122.820 0.046 0.000 1.855 207 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 207 A C 2.356 180.001 177.584 0.101 0.000 1.191 207 A CA 1.511 53.587 52.037 0.065 0.000 0.613 207 A CB -0.640 18.392 19.000 0.053 0.000 0.829 207 A HN 0.133 nan 8.150 nan 0.000 0.442 208 V N 0.716 120.693 119.914 0.104 0.000 2.252 208 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 208 V C 2.468 178.724 176.094 0.271 0.000 1.056 208 V CA 2.308 64.721 62.300 0.187 0.000 1.022 208 V CB -0.849 31.093 31.823 0.197 0.000 0.641 208 V HN 0.601 nan 8.190 nan 0.000 0.445 209 I N 0.524 121.251 120.570 0.262 0.000 2.113 209 I HA -0.354 3.816 4.170 -0.000 0.000 0.242 209 I C 2.426 178.668 176.117 0.208 0.000 1.064 209 I CA 2.484 63.937 61.300 0.255 0.000 1.320 209 I CB -0.841 37.278 38.000 0.198 0.000 1.028 209 I HN 0.469 nan 8.210 nan 0.000 0.406 210 N N 1.290 120.088 118.700 0.162 0.000 2.007 210 N HA -0.233 4.507 4.740 -0.000 0.000 0.197 210 N C 1.872 177.487 175.510 0.174 0.000 1.050 210 N CA 2.309 55.444 53.050 0.142 0.000 0.856 210 N CB -0.294 38.256 38.487 0.104 0.000 1.050 210 N HN 0.345 nan 8.380 nan 0.000 0.423 211 A N -0.473 122.450 122.820 0.173 0.000 1.903 211 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 211 A C 2.319 180.047 177.584 0.240 0.000 1.191 211 A CA 1.820 53.959 52.037 0.170 0.000 0.638 211 A CB -1.563 17.524 19.000 0.144 0.000 0.823 211 A HN 0.693 nan 8.150 nan 0.000 0.451 212 Y N 0.197 120.583 120.300 0.143 0.000 2.070 212 Y HA -0.190 4.360 4.550 -0.000 0.000 0.279 212 Y C 2.082 178.103 175.900 0.201 0.000 1.134 212 Y CA 1.659 59.857 58.100 0.163 0.000 1.113 212 Y CB -0.276 38.287 38.460 0.172 0.000 0.981 212 Y HN 0.212 nan 8.280 nan 0.000 0.487 213 L N 0.402 121.935 121.223 0.515 0.000 2.351 213 L HA -0.278 4.062 4.340 -0.000 0.000 0.220 213 L C 2.028 179.130 176.870 0.387 0.000 1.127 213 L CA 1.016 56.080 54.840 0.372 0.000 0.786 213 L CB -0.400 41.770 42.059 0.186 0.000 0.914 213 L HN 0.428 nan 8.230 nan 0.000 0.443 214 L N -1.194 120.202 121.223 0.289 0.000 2.416 214 L HA 0.037 4.377 4.340 -0.000 0.000 0.216 214 L C 1.636 178.561 176.870 0.092 0.000 1.098 214 L CA 0.393 55.336 54.840 0.172 0.000 0.840 214 L CB -0.055 42.075 42.059 0.118 0.000 0.981 214 L HN 0.317 nan 8.230 nan 0.000 0.462 215 N N -0.968 117.797 118.700 0.109 0.000 2.193 215 N HA -0.063 4.677 4.740 -0.000 0.000 0.210 215 N C 1.552 176.982 175.510 -0.132 0.000 1.215 215 N CA 0.100 53.126 53.050 -0.041 0.000 0.901 215 N CB 0.221 38.691 38.487 -0.028 0.000 1.060 215 N HN 0.431 nan 8.380 nan 0.000 0.508 216 W N 2.931 124.220 121.300 -0.018 0.000 2.257 216 W HA -0.264 4.396 4.660 -0.000 0.000 0.325 216 W C 1.256 177.731 176.519 -0.074 0.000 1.296 216 W CA 0.881 58.178 57.345 -0.080 0.000 1.297 216 W CB -1.074 28.497 29.460 0.185 0.000 1.131 216 W HN -0.049 nan 8.180 nan 0.000 0.492 217 K N 0.542 120.090 120.400 -1.420 0.000 2.113 217 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 217 K C 2.318 178.605 176.600 -0.522 0.000 1.047 217 K CA 2.203 57.713 56.287 -1.296 0.000 0.928 217 K CB -0.104 31.662 32.500 -1.223 0.000 0.716 217 K HN -0.023 nan 8.250 nan 0.000 0.446 218 K N 0.374 120.550 120.400 -0.375 0.000 2.166 218 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 218 K C 2.101 178.606 176.600 -0.158 0.000 1.052 218 K CA 0.507 56.664 56.287 -0.217 0.000 0.969 218 K CB -0.154 32.245 32.500 -0.169 0.000 0.761 218 K HN 0.168 nan 8.250 nan 0.000 0.459 219 L N 0.995 122.123 121.223 -0.157 0.000 2.051 219 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 219 L C 2.149 178.964 176.870 -0.092 0.000 1.076 219 L CA 1.131 55.891 54.840 -0.134 0.000 0.758 219 L CB -0.277 41.664 42.059 -0.196 0.000 0.890 219 L HN 0.117 nan 8.230 nan 0.000 0.433 220 I N -1.521 119.019 120.570 -0.051 0.000 2.585 220 I HA -0.070 4.100 4.170 -0.000 0.000 0.254 220 I C 0.984 177.078 176.117 -0.039 0.000 1.129 220 I CA 0.770 62.066 61.300 -0.008 0.000 1.455 220 I CB -0.520 37.529 38.000 0.081 0.000 1.111 220 I HN 0.245 nan 8.210 nan 0.000 0.433 221 Q N 2.481 122.234 119.800 -0.080 0.000 2.655 221 Q HA 0.208 4.548 4.340 -0.000 0.000 0.228 221 Q C -1.509 174.432 176.000 -0.098 0.000 1.186 221 Q CA -1.913 53.835 55.803 -0.091 0.000 1.004 221 Q CB 0.949 29.616 28.738 -0.118 0.000 1.242 221 Q HN 0.241 nan 8.270 nan 0.000 0.558 222 P HA -0.185 nan 4.420 nan 0.000 0.218 222 P C -0.270 176.986 177.300 -0.075 0.000 1.146 222 P CA 1.278 64.334 63.100 -0.074 0.000 0.813 222 P CB 0.479 32.143 31.700 -0.061 0.000 0.778 223 R N -2.018 118.431 120.500 -0.085 0.000 2.979 223 R HA 0.484 4.824 4.340 -0.000 0.000 0.245 223 R C -0.514 175.712 176.300 -0.123 0.000 1.104 223 R CA -0.673 55.370 56.100 -0.096 0.000 1.056 223 R CB -0.083 30.168 30.300 -0.081 0.000 1.265 223 R HN -0.107 nan 8.270 nan 0.000 0.470 224 G N 0.348 109.054 108.800 -0.157 0.000 2.503 224 G HA2 0.539 4.499 3.960 -0.000 0.000 0.257 224 G HA3 0.539 4.499 3.960 -0.000 0.000 0.257 224 G C -0.188 174.510 174.900 -0.337 0.000 1.214 224 G CA -0.315 44.642 45.100 -0.237 0.000 0.839 224 G HN 0.762 nan 8.290 nan 0.000 0.559 225 G N 0.419 108.989 108.800 -0.383 0.000 2.824 225 G HA2 0.466 4.426 3.960 -0.000 0.000 0.288 225 G HA3 0.466 4.426 3.960 -0.000 0.000 0.288 225 G C -0.448 174.296 174.900 -0.261 0.000 1.554 225 G CA -0.560 44.338 45.100 -0.337 0.000 1.107 225 G HN 0.785 nan 8.290 nan 0.000 0.566 226 H N 2.019 121.074 119.070 -0.025 0.000 2.490 226 H HA 0.305 4.861 4.556 -0.000 0.000 0.285 226 H C 1.771 177.098 175.328 -0.002 0.000 1.127 226 H CA -1.117 54.924 56.048 -0.012 0.000 0.993 226 H CB -0.093 29.666 29.762 -0.004 0.000 1.653 226 H HN 0.358 nan 8.280 nan 0.000 0.557 227 L N 0.223 121.500 121.223 0.089 0.000 2.171 227 L HA -0.287 4.053 4.340 -0.000 0.000 0.216 227 L C 1.321 178.262 176.870 0.118 0.000 1.084 227 L CA 1.593 56.465 54.840 0.052 0.000 0.771 227 L CB -0.297 41.677 42.059 -0.141 0.000 0.890 227 L HN 0.425 nan 8.230 nan 0.000 0.437 228 D N -0.255 120.198 120.400 0.089 0.000 2.322 228 D HA -0.143 4.497 4.640 -0.000 0.000 0.210 228 D C 1.998 178.354 176.300 0.093 0.000 0.983 228 D CA 1.293 55.344 54.000 0.086 0.000 0.902 228 D CB 0.052 40.887 40.800 0.058 0.000 0.905 228 D HN 0.335 nan 8.370 nan 0.000 0.483 229 V N -0.060 119.914 119.914 0.101 0.000 3.354 229 V HA 0.007 4.127 4.120 -0.000 0.000 0.258 229 V C 2.207 178.348 176.094 0.079 0.000 1.159 229 V CA 0.488 62.827 62.300 0.064 0.000 1.125 229 V CB 0.232 32.064 31.823 0.016 0.000 0.774 229 V HN 0.131 nan 8.190 nan 0.000 0.464 230 L N -1.997 119.323 121.223 0.163 0.000 2.642 230 L HA 0.317 4.657 4.340 -0.000 0.000 0.233 230 L C 0.020 176.928 176.870 0.062 0.000 1.077 230 L CA 0.295 55.209 54.840 0.124 0.000 0.879 230 L CB 0.597 42.766 42.059 0.183 0.000 1.151 230 L HN 0.260 nan 8.230 nan 0.000 0.495 231 Y N -0.194 120.113 120.300 0.012 0.000 2.393 231 Y HA 0.728 5.278 4.550 -0.000 0.000 0.341 231 Y C 0.136 176.040 175.900 0.007 0.000 0.988 231 Y CA -1.126 56.979 58.100 0.008 0.000 1.078 231 Y CB 1.619 40.084 38.460 0.008 0.000 1.203 231 Y HN -0.072 nan 8.280 nan 0.000 0.453 232 R N 0.000 120.582 120.500 0.136 0.000 2.786 232 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 232 R CA 0.000 56.149 56.100 0.082 0.000 0.921 232 R CB 0.000 30.336 30.300 0.059 0.000 0.687 232 R HN 0.000 nan 8.270 nan 0.000 0.535