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 2pae_1_B DATA FIRST_RESID 2 DATA SEQUENCE ENKVINFKKI IDSRGSLVAI EENKNIPFSI KRVYYIFDTK GEEPRGFNAH DATA SEQUENCE KKLEQVLVCL NGSCRVILDD GNIIQEITLD SPAVGLYVGP AVWHEMHDFS DATA SEQUENCE SDCVMMVLAS DYYDETDYIR QYDNFKKYIA KINL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.627 176.600 0.046 0.000 1.382 2 E CA 0.000 56.429 56.400 0.049 0.000 0.976 2 E CB 0.000 29.743 29.700 0.072 0.000 0.812 3 N N 0.530 119.256 118.700 0.044 0.000 2.461 3 N HA 0.319 5.072 4.740 0.021 0.000 0.284 3 N C -1.003 174.537 175.510 0.051 0.000 1.049 3 N CA -0.447 52.624 53.050 0.034 0.000 0.889 3 N CB 0.924 39.419 38.487 0.013 0.000 1.365 3 N HN 0.355 nan 8.380 nan 0.000 0.499 4 K N 1.659 122.098 120.400 0.065 0.000 2.410 4 K HA 0.225 4.558 4.320 0.021 0.000 0.200 4 K C -0.258 176.389 176.600 0.078 0.000 1.023 4 K CA -0.199 56.153 56.287 0.107 0.000 1.149 4 K CB 0.614 33.187 32.500 0.122 0.000 0.859 4 K HN 0.241 nan 8.250 nan 0.000 0.514 5 V N 2.077 122.004 119.914 0.021 0.000 2.607 5 V HA 0.259 4.391 4.120 0.021 0.000 0.289 5 V C 0.070 176.110 176.094 -0.089 0.000 1.053 5 V CA -0.394 61.892 62.300 -0.022 0.000 0.996 5 V CB 1.288 33.095 31.823 -0.028 0.000 0.995 5 V HN 0.172 nan 8.190 nan 0.000 0.476 6 I N 4.381 124.844 120.570 -0.178 0.000 2.439 6 I HA 0.362 4.545 4.170 0.021 0.000 0.285 6 I C -0.458 175.354 176.117 -0.508 0.000 1.021 6 I CA -0.477 60.591 61.300 -0.386 0.000 1.091 6 I CB 1.589 39.229 38.000 -0.601 0.000 1.242 6 I HN 0.561 nan 8.210 nan 0.000 0.439 7 N N 7.148 125.623 118.700 -0.376 0.000 2.437 7 N HA 0.338 5.090 4.740 0.021 0.000 0.243 7 N C -0.652 174.686 175.510 -0.285 0.000 1.041 7 N CA -0.156 52.743 53.050 -0.251 0.000 0.940 7 N CB 0.936 39.353 38.487 -0.118 0.000 1.133 7 N HN 0.311 nan 8.380 nan 0.000 0.506 8 F N 0.916 120.854 119.950 -0.019 0.000 2.450 8 F HA 0.119 4.658 4.527 0.020 0.000 0.339 8 F C 1.432 177.218 175.800 -0.024 0.000 1.146 8 F CA -0.527 57.457 58.000 -0.026 0.000 1.267 8 F CB 0.819 39.802 39.000 -0.029 0.000 1.178 8 F HN 0.184 nan 8.300 nan 0.000 0.585 9 K N 2.899 123.419 120.400 0.200 0.000 2.383 9 K HA 0.138 4.471 4.320 0.021 0.000 0.286 9 K C -0.709 175.939 176.600 0.080 0.000 1.051 9 K CA -0.320 56.025 56.287 0.096 0.000 0.974 9 K CB 0.513 33.047 32.500 0.057 0.000 0.968 9 K HN 0.542 nan 8.250 nan 0.000 0.475 10 K N 5.067 125.499 120.400 0.053 0.000 2.138 10 K HA 0.342 4.675 4.320 0.021 0.000 0.263 10 K C -0.763 175.846 176.600 0.016 0.000 0.965 10 K CA -0.770 55.538 56.287 0.034 0.000 0.868 10 K CB 0.826 33.346 32.500 0.033 0.000 1.083 10 K HN 0.523 nan 8.250 nan 0.000 0.443 11 I N 6.042 126.615 120.570 0.005 0.000 2.377 11 I HA 0.364 4.547 4.170 0.021 0.000 0.293 11 I C -0.201 175.914 176.117 -0.003 0.000 0.987 11 I CA -0.660 60.639 61.300 -0.001 0.000 1.185 11 I CB 1.252 39.248 38.000 -0.007 0.000 1.341 11 I HN 0.567 nan 8.210 nan 0.000 0.455 12 I N 5.439 126.008 120.570 -0.002 0.000 2.608 12 I HA 0.489 4.672 4.170 0.021 0.000 0.295 12 I C -0.897 175.217 176.117 -0.005 0.000 1.049 12 I CA -0.523 60.775 61.300 -0.003 0.000 1.063 12 I CB 2.321 40.321 38.000 -0.001 0.000 1.248 12 I HN 0.564 nan 8.210 nan 0.000 0.424 13 D N 1.596 121.993 120.400 -0.006 0.000 2.768 13 D HA 0.159 4.812 4.640 0.021 0.000 0.327 13 D C 0.567 176.864 176.300 -0.006 0.000 1.302 13 D CA -0.207 53.790 54.000 -0.006 0.000 0.897 13 D CB 0.660 41.456 40.800 -0.007 0.000 1.420 13 D HN 0.396 nan 8.370 nan 0.000 0.494 14 S N -0.388 115.308 115.700 -0.006 0.000 2.400 14 S HA -0.229 4.254 4.470 0.021 0.000 0.232 14 S C 1.618 176.214 174.600 -0.007 0.000 1.025 14 S CA 1.085 59.282 58.200 -0.006 0.000 0.993 14 S CB -0.500 62.697 63.200 -0.005 0.000 0.808 14 S HN 0.504 nan 8.310 nan 0.000 0.478 15 R N 1.403 121.898 120.500 -0.008 0.000 2.090 15 R HA 0.330 4.683 4.340 0.021 0.000 0.228 15 R C 1.476 177.769 176.300 -0.012 0.000 1.110 15 R CA 0.801 56.895 56.100 -0.010 0.000 0.973 15 R CB -0.261 30.032 30.300 -0.012 0.000 0.869 15 R HN 0.611 nan 8.270 nan 0.000 0.440 16 G N -1.213 107.580 108.800 -0.011 0.000 2.441 16 G HA2 0.017 3.990 3.960 0.021 0.000 0.222 16 G HA3 0.017 3.990 3.960 0.021 0.000 0.222 16 G C -1.381 173.512 174.900 -0.012 0.000 1.254 16 G CA -0.630 44.462 45.100 -0.012 0.000 0.959 16 G HN 0.128 nan 8.290 nan 0.000 0.474 17 S N -0.684 115.008 115.700 -0.015 0.000 2.599 17 S HA 0.855 5.338 4.470 0.021 0.000 0.294 17 S C -0.880 173.706 174.600 -0.022 0.000 1.094 17 S CA -0.560 57.632 58.200 -0.014 0.000 0.931 17 S CB 2.067 65.262 63.200 -0.008 0.000 1.093 17 S HN 1.247 nan 8.310 nan 0.000 0.488 18 L N 1.632 122.841 121.223 -0.023 0.000 2.482 18 L HA 0.803 5.155 4.340 0.021 0.000 0.263 18 L C -1.981 174.866 176.870 -0.038 0.000 0.957 18 L CA -0.583 54.236 54.840 -0.036 0.000 0.836 18 L CB 1.639 43.677 42.059 -0.035 0.000 1.324 18 L HN 0.558 nan 8.230 nan 0.000 0.406 19 V N 3.306 123.180 119.914 -0.066 0.000 2.709 19 V HA 0.886 5.018 4.120 0.021 0.000 0.308 19 V C -0.402 175.606 176.094 -0.142 0.000 1.062 19 V CA -0.287 61.960 62.300 -0.089 0.000 0.901 19 V CB 1.900 33.660 31.823 -0.106 0.000 1.003 19 V HN 0.875 nan 8.190 nan 0.000 0.425 20 A N 5.656 128.392 122.820 -0.141 0.000 2.356 20 A HA 0.913 5.245 4.320 0.021 0.000 0.310 20 A C -1.027 176.431 177.584 -0.210 0.000 1.075 20 A CA -0.501 51.443 52.037 -0.155 0.000 0.746 20 A CB 1.072 20.019 19.000 -0.088 0.000 1.221 20 A HN 0.724 nan 8.150 nan 0.000 0.443 21 I N 2.092 122.512 120.570 -0.250 0.000 2.389 21 I HA 0.309 4.492 4.170 0.021 0.000 0.288 21 I C -0.584 175.443 176.117 -0.151 0.000 0.999 21 I CA -0.278 60.862 61.300 -0.266 0.000 1.129 21 I CB 1.872 39.614 38.000 -0.430 0.000 1.288 21 I HN 0.710 nan 8.210 nan 0.000 0.444 22 E N 6.350 126.490 120.200 -0.100 0.000 2.145 22 E HA 0.218 4.581 4.350 0.021 0.000 0.270 22 E C -0.600 175.936 176.600 -0.107 0.000 0.906 22 E CA -0.794 55.556 56.400 -0.084 0.000 0.761 22 E CB 1.551 31.217 29.700 -0.056 0.000 1.116 22 E HN 0.579 nan 8.360 nan 0.000 0.408 23 E N 4.851 124.980 120.200 -0.118 0.000 2.568 23 E HA -0.176 4.187 4.350 0.021 0.000 0.262 23 E C -0.253 176.272 176.600 -0.125 0.000 0.961 23 E CA -0.053 56.253 56.400 -0.155 0.000 0.945 23 E CB 0.060 29.698 29.700 -0.103 0.000 0.924 23 E HN 0.548 nan 8.360 nan 0.000 0.467 24 N N 2.430 121.033 118.700 -0.161 0.000 2.693 24 N HA -0.232 4.520 4.740 0.021 0.000 0.249 24 N C -0.148 175.315 175.510 -0.078 0.000 1.119 24 N CA 1.631 54.622 53.050 -0.100 0.000 0.717 24 N CB -0.810 37.648 38.487 -0.050 0.000 1.071 24 N HN 0.654 nan 8.380 nan 0.000 0.555 25 K N 0.126 120.476 120.400 -0.084 0.000 2.506 25 K HA 0.100 4.433 4.320 0.021 0.000 0.237 25 K C 1.020 177.596 176.600 -0.041 0.000 1.276 25 K CA 0.491 56.747 56.287 -0.051 0.000 0.753 25 K CB -0.064 32.414 32.500 -0.037 0.000 1.627 25 K HN 0.131 nan 8.250 nan 0.000 0.397 26 N N 1.629 120.323 118.700 -0.010 0.000 2.235 26 N HA 0.133 4.886 4.740 0.021 0.000 0.209 26 N C 0.031 175.553 175.510 0.021 0.000 1.122 26 N CA -0.123 52.953 53.050 0.044 0.000 0.845 26 N CB -0.076 38.533 38.487 0.203 0.000 1.004 26 N HN 0.297 nan 8.380 nan 0.000 0.499 27 I N -4.621 115.891 120.570 -0.098 0.000 2.656 27 I HA 0.484 4.666 4.170 0.021 0.000 0.292 27 I C -2.473 173.451 176.117 -0.321 0.000 1.144 27 I CA -2.414 58.739 61.300 -0.245 0.000 1.038 27 I CB 2.966 40.736 38.000 -0.384 0.000 1.244 27 I HN -0.367 nan 8.210 nan 0.000 0.420 28 P HA 0.062 nan 4.420 nan 0.000 0.244 28 P C -0.545 176.794 177.300 0.064 0.000 1.211 28 P CA 0.810 63.836 63.100 -0.124 0.000 0.760 28 P CB -0.585 31.014 31.700 -0.168 0.000 0.961 29 F N -4.003 115.947 119.950 -0.001 0.000 2.754 29 F HA 0.678 5.217 4.527 0.021 0.000 0.320 29 F C -0.437 175.368 175.800 0.008 0.000 1.156 29 F CA -1.676 56.334 58.000 0.017 0.000 0.950 29 F CB 0.258 39.289 39.000 0.052 0.000 1.388 29 F HN -0.519 nan 8.300 nan 0.000 0.485 30 S N 1.090 116.940 115.700 0.251 0.000 2.499 30 S HA 0.589 5.072 4.470 0.021 0.000 0.279 30 S C -0.300 174.423 174.600 0.205 0.000 1.219 30 S CA -0.608 57.662 58.200 0.117 0.000 1.062 30 S CB 0.443 63.690 63.200 0.079 0.000 0.978 30 S HN 0.458 nan 8.310 nan 0.000 0.489 31 I N 3.647 124.271 120.570 0.090 0.000 2.416 31 I HA 0.237 4.419 4.170 0.021 0.000 0.288 31 I C 1.067 177.222 176.117 0.062 0.000 1.051 31 I CA 0.060 61.431 61.300 0.119 0.000 1.375 31 I CB 0.662 38.697 38.000 0.059 0.000 1.407 31 I HN 0.641 nan 8.210 nan 0.000 0.516 32 K N 4.841 125.267 120.400 0.043 0.000 2.464 32 K HA 0.283 4.615 4.320 0.021 0.000 0.206 32 K C 0.368 177.004 176.600 0.060 0.000 1.186 32 K CA -0.100 56.139 56.287 -0.080 0.000 0.990 32 K CB 1.043 33.333 32.500 -0.351 0.000 1.003 32 K HN 0.527 nan 8.250 nan 0.000 0.562 33 R N 0.444 121.025 120.500 0.135 0.000 2.680 33 R HA 0.379 4.732 4.340 0.021 0.000 0.269 33 R C -2.002 174.413 176.300 0.192 0.000 1.026 33 R CA -0.528 55.705 56.100 0.221 0.000 0.889 33 R CB 2.102 32.577 30.300 0.292 0.000 1.241 33 R HN -0.177 nan 8.270 nan 0.000 0.463 34 V N 4.211 124.243 119.914 0.197 0.000 2.623 34 V HA 0.522 4.655 4.120 0.021 0.000 0.304 34 V C -1.425 174.793 176.094 0.207 0.000 1.054 34 V CA -0.681 61.715 62.300 0.161 0.000 0.882 34 V CB 1.572 33.487 31.823 0.153 0.000 1.002 34 V HN 0.772 nan 8.190 nan 0.000 0.424 35 Y N 4.424 124.796 120.300 0.121 0.000 2.615 35 Y HA 0.930 5.492 4.550 0.020 0.000 0.341 35 Y C -1.454 174.515 175.900 0.114 0.000 1.089 35 Y CA -1.850 56.236 58.100 -0.024 0.000 1.049 35 Y CB 1.914 40.342 38.460 -0.054 0.000 1.296 35 Y HN 0.679 nan 8.280 nan 0.000 0.470 36 Y N 0.059 120.595 120.300 0.394 0.000 2.552 36 Y HA 0.769 5.332 4.550 0.022 0.000 0.337 36 Y C -1.984 174.216 175.900 0.500 0.000 1.094 36 Y CA -2.101 56.190 58.100 0.319 0.000 1.028 36 Y CB 1.114 39.671 38.460 0.162 0.000 1.321 36 Y HN 0.616 nan 8.280 nan 0.000 0.456 37 I N 4.301 125.227 120.570 0.593 0.000 2.377 37 I HA 0.657 4.839 4.170 0.021 0.000 0.293 37 I C -0.815 175.615 176.117 0.521 0.000 0.987 37 I CA -0.609 60.938 61.300 0.412 0.000 1.185 37 I CB 1.055 39.215 38.000 0.265 0.000 1.341 37 I HN 0.674 nan 8.210 nan 0.000 0.455 38 F N 1.540 121.569 119.950 0.133 0.000 2.711 38 F HA 0.537 5.076 4.527 0.020 0.000 0.313 38 F C -0.630 175.200 175.800 0.049 0.000 1.141 38 F CA -1.350 56.716 58.000 0.110 0.000 0.941 38 F CB 0.862 39.946 39.000 0.141 0.000 1.349 38 F HN 0.273 nan 8.300 nan 0.000 0.464 39 D N 0.870 121.377 120.400 0.179 0.000 2.697 39 D HA -0.129 4.524 4.640 0.021 0.000 0.238 39 D C -0.021 176.247 176.300 -0.055 0.000 1.152 39 D CA 1.340 55.374 54.000 0.057 0.000 0.666 39 D CB -1.128 39.689 40.800 0.028 0.000 1.037 39 D HN 0.972 nan 8.370 nan 0.000 0.423 40 T N -1.672 112.863 114.554 -0.032 0.000 2.904 40 T HA 0.589 4.951 4.350 0.021 0.000 0.290 40 T C 0.471 175.134 174.700 -0.062 0.000 1.018 40 T CA -0.549 61.487 62.100 -0.108 0.000 1.075 40 T CB 2.724 71.502 68.868 -0.149 0.000 0.986 40 T HN 0.447 nan 8.240 nan 0.000 0.523 41 K N 0.055 120.398 120.400 -0.094 0.000 2.466 41 K HA 0.708 5.041 4.320 0.021 0.000 0.277 41 K C 0.252 176.823 176.600 -0.048 0.000 1.039 41 K CA -0.728 55.530 56.287 -0.048 0.000 0.904 41 K CB 0.939 33.414 32.500 -0.043 0.000 1.506 41 K HN 1.370 nan 8.250 nan 0.000 0.441 42 G N 0.516 109.305 108.800 -0.019 0.000 2.804 42 G HA2 -0.230 3.743 3.960 0.021 0.000 0.230 42 G HA3 -0.230 3.743 3.960 0.021 0.000 0.230 42 G C -0.161 174.750 174.900 0.018 0.000 1.386 42 G CA 0.242 45.336 45.100 -0.010 0.000 0.875 42 G HN 0.773 nan 8.290 nan 0.000 0.557 43 E N -0.282 119.935 120.200 0.028 0.000 2.693 43 E HA 0.205 4.567 4.350 0.021 0.000 0.214 43 E C 0.372 177.016 176.600 0.074 0.000 0.990 43 E CA -0.210 56.229 56.400 0.065 0.000 1.047 43 E CB 1.080 30.819 29.700 0.065 0.000 1.039 43 E HN 0.629 nan 8.360 nan 0.000 0.475 44 E N 3.072 123.295 120.200 0.039 0.000 2.227 44 E HA 0.212 4.575 4.350 0.021 0.000 0.282 44 E C -2.024 174.622 176.600 0.077 0.000 1.015 44 E CA -1.887 54.534 56.400 0.035 0.000 0.823 44 E CB 1.276 30.966 29.700 -0.016 0.000 1.081 44 E HN 0.017 nan 8.360 nan 0.000 0.396 45 P HA 0.303 nan 4.420 nan 0.000 0.317 45 P C -0.750 176.691 177.300 0.235 0.000 1.307 45 P CA -0.411 62.801 63.100 0.188 0.000 0.749 45 P CB 0.923 32.639 31.700 0.027 0.000 1.377 46 R N -3.118 117.545 120.500 0.273 0.000 2.844 46 R HA 0.612 4.964 4.340 0.021 0.000 0.264 46 R C 0.083 176.442 176.300 0.097 0.000 1.077 46 R CA -0.122 56.142 56.100 0.273 0.000 0.953 46 R CB 0.346 30.747 30.300 0.168 0.000 1.272 46 R HN 0.724 nan 8.270 nan 0.000 0.447 47 G N -0.113 108.737 108.800 0.083 0.000 2.603 47 G HA2 -0.158 3.814 3.960 0.021 0.000 0.245 47 G HA3 -0.158 3.814 3.960 0.021 0.000 0.245 47 G C -0.359 174.376 174.900 -0.274 0.000 1.195 47 G CA 0.109 45.059 45.100 -0.250 0.000 0.953 47 G HN 1.047 nan 8.290 nan 0.000 0.566 48 F N 0.117 119.575 119.950 -0.820 0.000 2.912 48 F HA -0.047 4.492 4.527 0.020 0.000 0.349 48 F C 0.486 175.433 175.800 -1.422 0.000 0.986 48 F CA 1.536 58.958 58.000 -0.963 0.000 1.216 48 F CB -1.890 36.983 39.000 -0.212 0.000 1.406 48 F HN 1.612 nan 8.300 nan 0.000 0.709 49 N N -0.388 117.126 118.700 -1.977 0.000 3.261 49 N HA 0.878 5.630 4.740 0.021 0.000 0.248 49 N C -1.287 173.624 175.510 -0.998 0.000 1.498 49 N CA -0.644 51.672 53.050 -1.224 0.000 0.884 49 N CB 1.349 39.508 38.487 -0.546 0.000 1.428 49 N HN 0.560 nan 8.380 nan 0.000 0.517 50 A N -1.083 121.465 122.820 -0.452 0.000 2.606 50 A HA 0.684 5.016 4.320 0.021 0.000 0.293 50 A C -1.719 175.693 177.584 -0.287 0.000 1.082 50 A CA -0.698 51.224 52.037 -0.192 0.000 0.685 50 A CB 1.032 19.978 19.000 -0.089 0.000 1.284 50 A HN 0.740 nan 8.150 nan 0.000 0.408 51 H N 0.029 119.066 119.070 -0.055 0.000 2.737 51 H HA 0.443 5.010 4.556 0.019 0.000 0.358 51 H C -0.041 175.277 175.328 -0.017 0.000 1.187 51 H CA -0.673 55.312 56.048 -0.105 0.000 1.221 51 H CB 2.082 31.725 29.762 -0.198 0.000 1.799 51 H HN 0.711 nan 8.280 nan 0.000 0.568 52 K N 0.231 120.682 120.400 0.086 0.000 2.287 52 K HA 0.079 4.411 4.320 0.021 0.000 0.199 52 K C 1.173 177.841 176.600 0.114 0.000 1.061 52 K CA 0.542 56.887 56.287 0.096 0.000 0.976 52 K CB 0.537 33.023 32.500 -0.023 0.000 0.898 52 K HN 0.384 nan 8.250 nan 0.000 0.492 53 K N 0.132 120.568 120.400 0.060 0.000 2.387 53 K HA 0.135 4.468 4.320 0.021 0.000 0.197 53 K C 0.184 176.753 176.600 -0.051 0.000 1.127 53 K CA -0.294 56.006 56.287 0.022 0.000 0.950 53 K CB 0.308 32.816 32.500 0.014 0.000 1.017 53 K HN -0.098 nan 8.250 nan 0.000 0.519 54 L N 2.918 124.082 121.223 -0.098 0.000 2.499 54 L HA -0.006 4.346 4.340 0.021 0.000 0.273 54 L C -0.556 176.111 176.870 -0.338 0.000 1.195 54 L CA 0.874 55.554 54.840 -0.267 0.000 0.882 54 L CB 0.282 42.055 42.059 -0.476 0.000 1.133 54 L HN 0.063 nan 8.230 nan 0.000 0.483 55 E N 4.503 124.410 120.200 -0.488 0.000 2.176 55 E HA 0.457 4.819 4.350 0.021 0.000 0.267 55 E C -1.204 174.821 176.600 -0.959 0.000 0.893 55 E CA -0.588 55.415 56.400 -0.662 0.000 0.761 55 E CB 1.519 30.742 29.700 -0.793 0.000 1.133 55 E HN 0.645 nan 8.360 nan 0.000 0.409 56 Q N 0.408 119.829 119.800 -0.630 0.000 2.553 56 Q HA 0.696 5.048 4.340 0.021 0.000 0.293 56 Q C -1.238 174.800 176.000 0.064 0.000 1.038 56 Q CA -1.049 54.577 55.803 -0.296 0.000 0.777 56 Q CB 2.251 30.829 28.738 -0.267 0.000 1.487 56 Q HN 0.179 nan 8.270 nan 0.000 0.426 57 V N 1.579 121.654 119.914 0.267 0.000 2.577 57 V HA 0.452 4.584 4.120 0.021 0.000 0.303 57 V C -0.897 175.263 176.094 0.111 0.000 1.042 57 V CA -0.722 61.740 62.300 0.270 0.000 0.872 57 V CB 1.611 33.681 31.823 0.412 0.000 0.998 57 V HN 0.551 nan 8.190 nan 0.000 0.423 58 L N 5.014 126.277 121.223 0.068 0.000 2.295 58 L HA 0.770 5.123 4.340 0.021 0.000 0.285 58 L C -0.832 176.079 176.870 0.068 0.000 1.035 58 L CA -0.766 54.090 54.840 0.027 0.000 0.806 58 L CB 1.758 43.815 42.059 -0.003 0.000 1.214 58 L HN 0.361 nan 8.230 nan 0.000 0.426 59 V N 1.771 121.715 119.914 0.049 0.000 2.569 59 V HA 0.149 4.282 4.120 0.021 0.000 0.301 59 V C -0.281 175.838 176.094 0.042 0.000 1.044 59 V CA -0.618 61.718 62.300 0.060 0.000 0.874 59 V CB 2.193 34.042 31.823 0.042 0.000 1.002 59 V HN 0.930 nan 8.190 nan 0.000 0.424 60 C N 6.429 125.754 119.300 0.041 0.000 2.218 60 C HA 0.370 4.842 4.460 0.021 0.000 0.353 60 C C 1.695 176.703 174.990 0.030 0.000 1.070 60 C CA -0.262 58.778 59.018 0.037 0.000 1.497 60 C CB -1.640 26.113 27.740 0.020 0.000 1.951 60 C HN 0.929 nan 8.230 nan 0.000 0.493 61 L N 3.478 124.715 121.223 0.022 0.000 2.551 61 L HA 0.100 4.453 4.340 0.021 0.000 0.228 61 L C 0.670 177.541 176.870 0.002 0.000 1.153 61 L CA 0.780 55.617 54.840 -0.005 0.000 0.851 61 L CB -0.530 41.503 42.059 -0.043 0.000 0.959 61 L HN 0.718 nan 8.230 nan 0.000 0.451 62 N N -1.763 116.953 118.700 0.027 0.000 2.815 62 N HA 0.442 5.195 4.740 0.021 0.000 0.253 62 N C -0.072 175.468 175.510 0.051 0.000 1.202 62 N CA 0.573 53.642 53.050 0.031 0.000 0.925 62 N CB 1.248 39.752 38.487 0.027 0.000 1.622 62 N HN 0.086 nan 8.380 nan 0.000 0.497 63 G N 1.147 109.974 108.800 0.044 0.000 2.531 63 G HA2 0.031 4.003 3.960 0.021 0.000 0.274 63 G HA3 0.031 4.003 3.960 0.021 0.000 0.274 63 G C -0.739 174.183 174.900 0.038 0.000 1.159 63 G CA 0.518 45.649 45.100 0.051 0.000 0.969 63 G HN 1.924 nan 8.290 nan 0.000 0.554 64 S N -2.323 113.399 115.700 0.036 0.000 2.595 64 S HA 0.625 5.107 4.470 0.021 0.000 0.270 64 S C -0.796 173.781 174.600 -0.039 0.000 1.145 64 S CA 0.222 58.424 58.200 0.003 0.000 0.825 64 S CB 1.525 64.727 63.200 0.004 0.000 1.107 64 S HN 2.472 nan 8.310 nan 0.000 0.461 65 C N 1.170 120.412 119.300 -0.097 0.000 3.082 65 C HA 0.782 5.255 4.460 0.021 0.000 0.324 65 C C -1.005 173.892 174.990 -0.155 0.000 1.210 65 C CA -0.416 58.462 59.018 -0.233 0.000 1.366 65 C CB 1.608 29.104 27.740 -0.407 0.000 1.756 65 C HN 1.179 nan 8.230 nan 0.000 0.485 66 R N 3.759 124.177 120.500 -0.137 0.000 2.215 66 R HA 0.707 5.059 4.340 0.021 0.000 0.336 66 R C -1.455 174.847 176.300 0.003 0.000 0.996 66 R CA -0.199 55.874 56.100 -0.046 0.000 0.847 66 R CB 0.830 31.120 30.300 -0.015 0.000 1.127 66 R HN 0.665 nan 8.270 nan 0.000 0.465 67 V N 6.597 126.506 119.914 -0.008 0.000 2.513 67 V HA 0.468 4.601 4.120 0.021 0.000 0.299 67 V C 0.169 176.282 176.094 0.032 0.000 1.035 67 V CA -0.756 61.558 62.300 0.022 0.000 0.889 67 V CB 1.883 33.700 31.823 -0.010 0.000 0.988 67 V HN 0.700 nan 8.190 nan 0.000 0.440 68 I N 5.438 126.043 120.570 0.059 0.000 2.433 68 I HA 0.519 4.701 4.170 0.021 0.000 0.292 68 I C -0.874 175.295 176.117 0.087 0.000 1.001 68 I CA -0.486 60.850 61.300 0.060 0.000 1.119 68 I CB 1.935 39.974 38.000 0.065 0.000 1.289 68 I HN 0.363 nan 8.210 nan 0.000 0.438 69 L N 5.302 126.589 121.223 0.107 0.000 2.365 69 L HA 0.548 4.901 4.340 0.021 0.000 0.273 69 L C -0.934 176.055 176.870 0.198 0.000 1.000 69 L CA -0.601 54.322 54.840 0.139 0.000 0.819 69 L CB 2.236 44.346 42.059 0.085 0.000 1.284 69 L HN 0.456 nan 8.230 nan 0.000 0.418 70 D N 1.426 121.993 120.400 0.277 0.000 2.421 70 D HA 0.109 4.762 4.640 0.021 0.000 0.254 70 D C 0.131 176.662 176.300 0.384 0.000 1.238 70 D CA -0.360 53.837 54.000 0.328 0.000 0.919 70 D CB 1.467 42.529 40.800 0.435 0.000 1.152 70 D HN 0.616 nan 8.370 nan 0.000 0.552 71 D N 2.527 123.102 120.400 0.292 0.000 2.378 71 D HA 0.091 4.743 4.640 0.021 0.000 0.227 71 D C 1.455 177.927 176.300 0.287 0.000 1.012 71 D CA 0.882 55.055 54.000 0.289 0.000 0.905 71 D CB 0.087 40.988 40.800 0.168 0.000 0.895 71 D HN 0.623 nan 8.370 nan 0.000 0.532 72 G N 0.586 109.558 108.800 0.285 0.000 2.279 72 G HA2 -0.371 3.602 3.960 0.021 0.000 0.223 72 G HA3 -0.371 3.602 3.960 0.021 0.000 0.223 72 G C 0.955 175.860 174.900 0.009 0.000 1.015 72 G CA 0.332 45.451 45.100 0.032 0.000 0.621 72 G HN 0.543 nan 8.290 nan 0.000 0.506 73 N N -0.072 118.661 118.700 0.054 0.000 2.591 73 N HA 0.280 5.032 4.740 0.021 0.000 0.200 73 N C 0.425 175.972 175.510 0.061 0.000 1.040 73 N CA 0.692 53.765 53.050 0.037 0.000 0.911 73 N CB 0.538 39.039 38.487 0.024 0.000 1.259 73 N HN 0.444 nan 8.380 nan 0.000 0.438 74 I N 1.140 121.761 120.570 0.085 0.000 2.646 74 I HA 0.416 4.598 4.170 0.021 0.000 0.299 74 I C -0.713 175.474 176.117 0.116 0.000 1.036 74 I CA -0.642 60.709 61.300 0.085 0.000 1.074 74 I CB 2.501 40.542 38.000 0.069 0.000 1.258 74 I HN -0.002 nan 8.210 nan 0.000 0.430 75 I N 4.097 124.731 120.570 0.106 0.000 2.378 75 I HA 0.384 4.566 4.170 0.021 0.000 0.291 75 I C -0.817 175.353 176.117 0.087 0.000 0.992 75 I CA -0.393 60.980 61.300 0.122 0.000 1.154 75 I CB 1.336 39.407 38.000 0.118 0.000 1.315 75 I HN 0.567 nan 8.210 nan 0.000 0.448 76 Q N 5.758 125.610 119.800 0.087 0.000 2.310 76 Q HA 0.408 4.761 4.340 0.021 0.000 0.270 76 Q C -1.006 175.021 176.000 0.046 0.000 1.025 76 Q CA -0.732 55.106 55.803 0.058 0.000 0.772 76 Q CB 2.702 31.470 28.738 0.051 0.000 1.253 76 Q HN 0.467 nan 8.270 nan 0.000 0.450 77 E N 3.173 123.389 120.200 0.027 0.000 2.200 77 E HA 0.457 4.819 4.350 0.021 0.000 0.283 77 E C -1.227 175.377 176.600 0.005 0.000 1.015 77 E CA -0.488 55.917 56.400 0.009 0.000 0.819 77 E CB 0.666 30.360 29.700 -0.011 0.000 1.081 77 E HN 0.473 nan 8.360 nan 0.000 0.397 78 I N 2.739 123.310 120.570 0.003 0.000 2.686 78 I HA 0.216 4.399 4.170 0.021 0.000 0.295 78 I C -0.442 175.670 176.117 -0.009 0.000 1.114 78 I CA -0.555 60.745 61.300 -0.000 0.000 1.038 78 I CB 2.512 40.515 38.000 0.006 0.000 1.238 78 I HN 0.336 nan 8.210 nan 0.000 0.420 79 T N 5.930 120.478 114.554 -0.010 0.000 2.743 79 T HA 0.524 4.887 4.350 0.021 0.000 0.292 79 T C -0.202 174.490 174.700 -0.013 0.000 0.972 79 T CA -0.405 61.685 62.100 -0.017 0.000 0.967 79 T CB 0.272 69.132 68.868 -0.014 0.000 0.926 79 T HN 0.254 nan 8.240 nan 0.000 0.459 80 L N 4.906 126.115 121.223 -0.023 0.000 2.261 80 L HA 0.368 4.720 4.340 0.021 0.000 0.289 80 L C 0.188 177.055 176.870 -0.006 0.000 1.059 80 L CA -0.352 54.482 54.840 -0.010 0.000 0.816 80 L CB 0.549 42.602 42.059 -0.010 0.000 1.191 80 L HN 0.759 nan 8.230 nan 0.000 0.431 81 D N 0.001 120.405 120.400 0.006 0.000 2.692 81 D HA 0.097 4.750 4.640 0.021 0.000 0.290 81 D C -0.012 176.298 176.300 0.017 0.000 1.455 81 D CA -0.217 53.790 54.000 0.010 0.000 0.796 81 D CB 0.718 41.523 40.800 0.008 0.000 1.131 81 D HN 0.224 nan 8.370 nan 0.000 0.467 82 S N 0.340 116.055 115.700 0.024 0.000 2.572 82 S HA 0.526 5.009 4.470 0.021 0.000 0.274 82 S C -2.509 172.118 174.600 0.044 0.000 1.150 82 S CA -1.111 57.107 58.200 0.030 0.000 0.944 82 S CB 2.116 65.334 63.200 0.030 0.000 1.071 82 S HN -0.208 nan 8.310 nan 0.000 0.479 83 P HA 0.224 nan 4.420 nan 0.000 0.242 83 P C 0.691 178.039 177.300 0.080 0.000 1.197 83 P CA 0.408 63.531 63.100 0.039 0.000 0.765 83 P CB 0.030 31.732 31.700 0.003 0.000 0.936 84 A N -0.860 122.022 122.820 0.104 0.000 2.345 84 A HA 0.242 4.575 4.320 0.021 0.000 0.225 84 A C 0.601 178.340 177.584 0.258 0.000 1.243 84 A CA 0.191 52.336 52.037 0.181 0.000 0.875 84 A CB -0.064 19.003 19.000 0.112 0.000 0.929 84 A HN 0.027 nan 8.150 nan 0.000 0.502 85 V N 0.248 120.278 119.914 0.193 0.000 2.417 85 V HA 0.636 4.768 4.120 0.021 0.000 0.291 85 V C 0.643 176.849 176.094 0.187 0.000 1.024 85 V CA -0.223 62.148 62.300 0.117 0.000 0.861 85 V CB 1.387 33.239 31.823 0.048 0.000 0.985 85 V HN 0.382 nan 8.190 nan 0.000 0.436 86 G N 3.385 112.246 108.800 0.102 0.000 2.441 86 G HA2 0.692 4.665 3.960 0.021 0.000 0.334 86 G HA3 0.692 4.665 3.960 0.021 0.000 0.334 86 G C -1.683 173.264 174.900 0.079 0.000 1.161 86 G CA -0.564 44.662 45.100 0.209 0.000 0.935 86 G HN 0.491 nan 8.290 nan 0.000 0.488 87 L N 0.700 121.997 121.223 0.123 0.000 2.406 87 L HA 0.464 4.817 4.340 0.021 0.000 0.272 87 L C -1.524 175.429 176.870 0.139 0.000 0.980 87 L CA -1.102 53.791 54.840 0.087 0.000 0.831 87 L CB 1.742 43.825 42.059 0.039 0.000 1.253 87 L HN 0.549 nan 8.230 nan 0.000 0.406 88 Y N 5.111 125.424 120.300 0.021 0.000 2.367 88 Y HA 0.590 5.152 4.550 0.019 0.000 0.342 88 Y C -0.744 175.162 175.900 0.010 0.000 0.979 88 Y CA -0.726 57.403 58.100 0.048 0.000 1.161 88 Y CB 1.196 39.695 38.460 0.065 0.000 1.155 88 Y HN 0.293 nan 8.280 nan 0.000 0.503 89 V N 7.843 127.352 119.914 -0.674 0.000 2.259 89 V HA 0.429 4.561 4.120 0.021 0.000 0.267 89 V C 0.825 176.373 176.094 -0.909 0.000 1.051 89 V CA -0.357 61.543 62.300 -0.665 0.000 0.830 89 V CB 0.200 31.705 31.823 -0.531 0.000 1.080 89 V HN 1.019 nan 8.190 nan 0.000 0.467 90 G N 5.390 113.623 108.800 -0.946 0.000 2.621 90 G HA2 0.475 4.448 3.960 0.021 0.000 0.271 90 G HA3 0.475 4.448 3.960 0.021 0.000 0.271 90 G C -2.687 172.084 174.900 -0.216 0.000 1.236 90 G CA -1.269 43.492 45.100 -0.565 0.000 0.958 90 G HN 0.499 nan 8.290 nan 0.000 0.512 91 P HA 0.289 nan 4.420 nan 0.000 0.269 91 P C 0.362 177.748 177.300 0.142 0.000 1.209 91 P CA 1.322 64.445 63.100 0.040 0.000 0.776 91 P CB 1.175 32.913 31.700 0.064 0.000 0.876 92 A N 0.634 123.613 122.820 0.264 0.000 2.945 92 A HA -0.125 4.207 4.320 0.021 0.000 0.251 92 A C 0.085 177.960 177.584 0.484 0.000 1.355 92 A CA 0.767 53.078 52.037 0.458 0.000 0.905 92 A CB -2.366 16.852 19.000 0.362 0.000 1.104 92 A HN 0.328 nan 8.150 nan 0.000 0.733 93 V N 1.411 121.473 119.914 0.246 0.000 2.378 93 V HA 0.445 4.577 4.120 0.021 0.000 0.288 93 V C 0.460 176.606 176.094 0.088 0.000 1.016 93 V CA -0.620 61.786 62.300 0.177 0.000 0.840 93 V CB 1.581 33.437 31.823 0.054 0.000 0.994 93 V HN 0.600 nan 8.190 nan 0.000 0.431 94 W N 7.175 128.220 121.300 -0.424 0.000 2.150 94 W HA 0.396 5.068 4.660 0.020 0.000 0.341 94 W C -0.702 175.782 176.519 -0.058 0.000 1.276 94 W CA 0.308 57.346 57.345 -0.511 0.000 1.238 94 W CB 0.862 29.700 29.460 -1.038 0.000 1.128 94 W HN 0.824 nan 8.180 nan 0.000 0.581 95 H N 1.195 119.823 119.070 -0.737 0.000 3.064 95 H HA 0.509 5.077 4.556 0.020 0.000 0.352 95 H C -1.757 173.159 175.328 -0.688 0.000 1.260 95 H CA -0.945 54.811 56.048 -0.486 0.000 1.160 95 H CB 1.349 30.947 29.762 -0.273 0.000 1.879 95 H HN 0.472 nan 8.280 nan 0.000 0.544 96 E N 2.086 122.026 120.200 -0.434 0.000 2.356 96 E HA 0.521 4.883 4.350 0.021 0.000 0.275 96 E C -0.880 175.561 176.600 -0.265 0.000 0.904 96 E CA -0.882 55.133 56.400 -0.642 0.000 0.757 96 E CB 3.222 32.285 29.700 -1.062 0.000 1.232 96 E HN 0.428 nan 8.360 nan 0.000 0.442 97 M N 2.458 121.883 119.600 -0.292 0.000 2.321 97 M HA 0.467 4.959 4.480 0.021 0.000 0.315 97 M C -0.775 175.376 176.300 -0.248 0.000 1.052 97 M CA -0.547 54.655 55.300 -0.163 0.000 0.936 97 M CB 1.598 34.178 32.600 -0.033 0.000 1.639 97 M HN 0.474 nan 8.290 nan 0.000 0.433 98 H N 0.582 119.578 119.070 -0.123 0.000 2.907 98 H HA 0.253 4.822 4.556 0.021 0.000 0.361 98 H C -0.899 174.373 175.328 -0.094 0.000 1.194 98 H CA -0.569 55.488 56.048 0.015 0.000 1.152 98 H CB 1.630 31.409 29.762 0.029 0.000 1.867 98 H HN 0.671 nan 8.280 nan 0.000 0.561 99 D N 0.943 121.481 120.400 0.231 0.000 2.802 99 D HA -0.201 4.451 4.640 0.021 0.000 0.229 99 D C -0.669 175.685 176.300 0.090 0.000 1.203 99 D CA 0.907 54.999 54.000 0.153 0.000 0.712 99 D CB -1.434 39.420 40.800 0.090 0.000 0.973 99 D HN 0.235 nan 8.370 nan 0.000 0.407 100 F N 0.917 120.917 119.950 0.083 0.000 2.495 100 F HA 0.111 4.650 4.527 0.020 0.000 0.365 100 F C 1.761 177.599 175.800 0.062 0.000 1.090 100 F CA -0.353 57.690 58.000 0.071 0.000 1.235 100 F CB 0.653 39.691 39.000 0.064 0.000 1.119 100 F HN -0.043 nan 8.300 nan 0.000 0.562 101 S N 1.120 116.944 115.700 0.206 0.000 2.589 101 S HA 0.068 4.551 4.470 0.021 0.000 0.265 101 S C 1.309 176.005 174.600 0.161 0.000 1.342 101 S CA -0.218 58.071 58.200 0.147 0.000 1.005 101 S CB 1.049 64.307 63.200 0.097 0.000 0.909 101 S HN 0.743 nan 8.310 nan 0.000 0.555 102 S N 0.529 116.296 115.700 0.112 0.000 2.383 102 S HA -0.157 4.325 4.470 0.021 0.000 0.227 102 S C 1.014 175.675 174.600 0.101 0.000 1.026 102 S CA 1.001 59.258 58.200 0.096 0.000 0.981 102 S CB -0.914 62.328 63.200 0.068 0.000 0.818 102 S HN 0.917 nan 8.310 nan 0.000 0.472 103 D N 0.553 121.010 120.400 0.096 0.000 2.336 103 D HA 0.156 4.809 4.640 0.021 0.000 0.228 103 D C 0.466 176.835 176.300 0.115 0.000 1.120 103 D CA -0.544 53.511 54.000 0.093 0.000 0.839 103 D CB -1.183 39.657 40.800 0.066 0.000 0.932 103 D HN 0.409 nan 8.370 nan 0.000 0.509 104 C N 0.555 119.948 119.300 0.155 0.000 2.652 104 C HA 0.496 4.968 4.460 0.021 0.000 0.412 104 C C 0.015 175.137 174.990 0.221 0.000 1.294 104 C CA -0.229 58.902 59.018 0.188 0.000 2.127 104 C CB 0.018 27.919 27.740 0.269 0.000 2.691 104 C HN 0.199 nan 8.230 nan 0.000 0.615 105 V N 7.360 127.387 119.914 0.190 0.000 2.524 105 V HA 0.438 4.570 4.120 0.021 0.000 0.297 105 V C -0.290 175.918 176.094 0.189 0.000 1.035 105 V CA -0.312 62.107 62.300 0.199 0.000 0.867 105 V CB 1.405 33.281 31.823 0.089 0.000 1.004 105 V HN 0.935 nan 8.190 nan 0.000 0.426 106 M N 6.973 126.737 119.600 0.272 0.000 2.243 106 M HA 0.765 5.257 4.480 0.021 0.000 0.324 106 M C -0.845 175.578 176.300 0.206 0.000 1.031 106 M CA -0.298 55.137 55.300 0.225 0.000 0.949 106 M CB 1.561 34.342 32.600 0.302 0.000 1.615 106 M HN 0.774 nan 8.290 nan 0.000 0.430 107 M N 5.670 125.330 119.600 0.099 0.000 2.393 107 M HA 0.825 5.318 4.480 0.021 0.000 0.316 107 M C -2.028 174.227 176.300 -0.076 0.000 1.087 107 M CA -0.616 54.716 55.300 0.052 0.000 0.937 107 M CB 1.850 34.478 32.600 0.048 0.000 1.668 107 M HN 0.498 nan 8.290 nan 0.000 0.438 108 V N 4.663 124.407 119.914 -0.284 0.000 2.680 108 V HA 0.610 4.742 4.120 0.021 0.000 0.309 108 V C -0.983 174.963 176.094 -0.246 0.000 1.052 108 V CA -0.748 61.328 62.300 -0.375 0.000 0.908 108 V CB 1.894 33.199 31.823 -0.863 0.000 1.001 108 V HN 0.799 nan 8.190 nan 0.000 0.431 109 L N 3.587 124.783 121.223 -0.045 0.000 2.341 109 L HA 0.889 5.241 4.340 0.021 0.000 0.278 109 L C 0.155 177.149 176.870 0.206 0.000 1.005 109 L CA -0.135 54.769 54.840 0.106 0.000 0.818 109 L CB 1.689 43.833 42.059 0.141 0.000 1.259 109 L HN 0.835 nan 8.230 nan 0.000 0.418 110 A N 0.965 123.907 122.820 0.204 0.000 2.401 110 A HA 0.629 4.961 4.320 0.021 0.000 0.310 110 A C 0.638 178.298 177.584 0.126 0.000 1.075 110 A CA 0.115 52.206 52.037 0.090 0.000 0.746 110 A CB 1.476 20.509 19.000 0.055 0.000 1.277 110 A HN 0.773 nan 8.150 nan 0.000 0.425 111 S N 0.181 115.770 115.700 -0.185 0.000 2.489 111 S HA 0.085 4.567 4.470 0.021 0.000 0.228 111 S C 0.273 174.823 174.600 -0.083 0.000 0.995 111 S CA 1.328 59.483 58.200 -0.074 0.000 0.934 111 S CB -0.259 62.717 63.200 -0.374 0.000 0.771 111 S HN 0.821 nan 8.310 nan 0.000 0.522 112 D N -1.420 118.914 120.400 -0.108 0.000 2.583 112 D HA 0.380 5.033 4.640 0.021 0.000 0.248 112 D C -1.184 175.126 176.300 0.018 0.000 1.209 112 D CA -0.829 53.093 54.000 -0.130 0.000 0.848 112 D CB 0.854 41.599 40.800 -0.093 0.000 1.431 112 D HN 0.177 nan 8.370 nan 0.000 0.436 113 Y N 0.791 121.137 120.300 0.077 0.000 2.550 113 Y HA 0.039 4.597 4.550 0.013 0.000 0.343 113 Y C 0.287 176.271 175.900 0.141 0.000 1.245 113 Y CA -0.535 57.634 58.100 0.115 0.000 1.462 113 Y CB 0.407 38.923 38.460 0.094 0.000 1.340 113 Y HN 0.375 nan 8.280 nan 0.000 0.604 114 Y N 3.084 123.528 120.300 0.241 0.000 2.810 114 Y HA -0.058 4.506 4.550 0.022 0.000 0.332 114 Y C -0.282 175.715 175.900 0.162 0.000 1.243 114 Y CA 0.201 58.399 58.100 0.163 0.000 1.537 114 Y CB 0.192 38.696 38.460 0.073 0.000 1.265 114 Y HN 0.466 nan 8.280 nan 0.000 0.572 115 D N 5.736 125.915 120.400 -0.369 0.000 2.375 115 D HA 0.100 4.752 4.640 0.021 0.000 0.241 115 D C 0.349 176.486 176.300 -0.271 0.000 1.361 115 D CA -0.352 53.498 54.000 -0.249 0.000 0.995 115 D CB 0.783 41.573 40.800 -0.016 0.000 1.312 115 D HN 0.837 nan 8.370 nan 0.000 0.576 116 E N 0.829 120.720 120.200 -0.516 0.000 2.209 116 E HA -0.168 4.194 4.350 0.021 0.000 0.196 116 E C 1.406 177.922 176.600 -0.139 0.000 0.993 116 E CA 1.493 57.600 56.400 -0.487 0.000 0.819 116 E CB 0.380 29.852 29.700 -0.378 0.000 0.745 116 E HN 0.580 nan 8.360 nan 0.000 0.477 117 T N -2.054 112.472 114.554 -0.047 0.000 3.118 117 T HA -0.096 4.266 4.350 0.021 0.000 0.260 117 T C 1.152 175.887 174.700 0.057 0.000 1.139 117 T CA 1.091 63.194 62.100 0.005 0.000 1.085 117 T CB 0.095 68.958 68.868 -0.008 0.000 0.934 117 T HN -0.045 nan 8.240 nan 0.000 0.518 118 D N -0.227 120.263 120.400 0.150 0.000 2.340 118 D HA 0.105 4.757 4.640 0.021 0.000 0.217 118 D C -0.886 175.439 176.300 0.041 0.000 1.081 118 D CA -0.413 53.659 54.000 0.121 0.000 0.842 118 D CB -0.052 40.835 40.800 0.145 0.000 0.934 118 D HN 0.425 nan 8.370 nan 0.000 0.511 119 Y N 0.671 120.867 120.300 -0.173 0.000 2.367 119 Y HA 0.369 4.929 4.550 0.017 0.000 0.342 119 Y C 0.325 176.108 175.900 -0.195 0.000 0.979 119 Y CA -0.939 56.968 58.100 -0.322 0.000 1.161 119 Y CB 0.739 39.042 38.460 -0.262 0.000 1.155 119 Y HN -0.111 nan 8.280 nan 0.000 0.503 120 I N 5.351 125.884 120.570 -0.062 0.000 2.291 120 I HA 0.251 4.434 4.170 0.021 0.000 0.292 120 I C 0.849 177.055 176.117 0.149 0.000 1.064 120 I CA -0.187 61.139 61.300 0.043 0.000 1.269 120 I CB 0.680 38.724 38.000 0.074 0.000 1.418 120 I HN 0.599 nan 8.210 nan 0.000 0.485 121 R N 4.050 124.651 120.500 0.169 0.000 2.334 121 R HA 0.122 4.474 4.340 0.021 0.000 0.216 121 R C -0.372 176.139 176.300 0.352 0.000 0.905 121 R CA -0.001 56.234 56.100 0.225 0.000 1.064 121 R CB -0.003 30.372 30.300 0.126 0.000 1.046 121 R HN 0.551 nan 8.270 nan 0.000 0.508 122 Q N 0.104 120.098 119.800 0.323 0.000 2.357 122 Q HA 0.140 4.493 4.340 0.021 0.000 0.266 122 Q C -0.160 175.975 176.000 0.226 0.000 1.021 122 Q CA -0.419 55.542 55.803 0.264 0.000 0.784 122 Q CB 1.113 29.941 28.738 0.150 0.000 1.243 122 Q HN 0.041 nan 8.270 nan 0.000 0.465 123 Y N 2.898 123.159 120.300 -0.066 0.000 2.062 123 Y HA -0.398 4.164 4.550 0.022 0.000 0.276 123 Y C 0.973 176.804 175.900 -0.115 0.000 1.189 123 Y CA 2.490 60.305 58.100 -0.475 0.000 1.130 123 Y CB 0.247 38.352 38.460 -0.590 0.000 0.959 123 Y HN 0.695 nan 8.280 nan 0.000 0.499 124 D N -0.224 120.210 120.400 0.057 0.000 2.133 124 D HA -0.226 4.426 4.640 0.021 0.000 0.192 124 D C 1.881 178.151 176.300 -0.051 0.000 1.001 124 D CA 1.732 55.735 54.000 0.004 0.000 0.844 124 D CB -0.482 40.354 40.800 0.060 0.000 0.944 124 D HN 0.419 nan 8.370 nan 0.000 0.447 125 N N -0.349 118.364 118.700 0.021 0.000 2.188 125 N HA -0.132 4.621 4.740 0.021 0.000 0.184 125 N C 1.716 177.264 175.510 0.064 0.000 1.018 125 N CA 0.322 53.398 53.050 0.044 0.000 0.858 125 N CB -0.385 38.146 38.487 0.073 0.000 0.989 125 N HN 0.200 nan 8.380 nan 0.000 0.426 126 F N 2.904 122.800 119.950 -0.091 0.000 2.046 126 F HA -0.171 4.368 4.527 0.019 0.000 0.297 126 F C 2.067 177.800 175.800 -0.112 0.000 1.123 126 F CA 1.519 59.477 58.000 -0.070 0.000 1.199 126 F CB -0.329 38.548 39.000 -0.206 0.000 0.972 126 F HN -0.183 nan 8.300 nan 0.000 0.474 127 K N 0.830 120.841 120.400 -0.648 0.000 2.044 127 K HA -0.224 4.108 4.320 0.021 0.000 0.210 127 K C 2.143 178.511 176.600 -0.387 0.000 1.049 127 K CA 1.898 57.775 56.287 -0.684 0.000 0.927 127 K CB -0.585 31.603 32.500 -0.519 0.000 0.713 127 K HN 0.362 nan 8.250 nan 0.000 0.443 128 K N -0.136 120.141 120.400 -0.204 0.000 2.020 128 K HA -0.219 4.113 4.320 0.021 0.000 0.212 128 K C 2.195 178.749 176.600 -0.078 0.000 1.050 128 K CA 1.713 57.937 56.287 -0.105 0.000 0.929 128 K CB -0.457 32.023 32.500 -0.033 0.000 0.714 128 K HN 0.083 nan 8.250 nan 0.000 0.443 129 Y N 1.824 122.022 120.300 -0.169 0.000 2.139 129 Y HA -0.314 4.248 4.550 0.019 0.000 0.282 129 Y C 1.820 177.621 175.900 -0.165 0.000 1.179 129 Y CA 1.399 59.425 58.100 -0.123 0.000 1.161 129 Y CB -0.250 38.173 38.460 -0.062 0.000 0.970 129 Y HN 0.034 nan 8.280 nan 0.000 0.511 130 I N 0.047 120.390 120.570 -0.378 0.000 2.127 130 I HA -0.348 3.835 4.170 0.021 0.000 0.241 130 I C 2.716 178.640 176.117 -0.322 0.000 1.075 130 I CA 1.579 62.616 61.300 -0.438 0.000 1.334 130 I CB -1.924 35.758 38.000 -0.529 0.000 1.040 130 I HN 0.350 nan 8.210 nan 0.000 0.405 131 A N 1.759 124.425 122.820 -0.256 0.000 1.869 131 A HA -0.312 4.020 4.320 0.021 0.000 0.218 131 A C 2.380 179.865 177.584 -0.165 0.000 1.203 131 A CA 2.801 54.731 52.037 -0.177 0.000 0.638 131 A CB -0.917 18.000 19.000 -0.139 0.000 0.831 131 A HN 0.573 nan 8.150 nan 0.000 0.450 132 K N -0.360 119.938 120.400 -0.169 0.000 2.160 132 K HA -0.137 4.195 4.320 0.021 0.000 0.206 132 K C 1.752 178.240 176.600 -0.186 0.000 1.047 132 K CA 2.033 58.233 56.287 -0.145 0.000 0.930 132 K CB -0.444 31.991 32.500 -0.107 0.000 0.720 132 K HN 0.495 nan 8.250 nan 0.000 0.450 133 I N 1.412 121.808 120.570 -0.290 0.000 2.286 133 I HA -0.198 3.985 4.170 0.021 0.000 0.245 133 I C 1.564 177.581 176.117 -0.167 0.000 1.104 133 I CA 0.754 61.890 61.300 -0.274 0.000 1.397 133 I CB -0.335 37.450 38.000 -0.359 0.000 1.072 133 I HN 0.265 nan 8.210 nan 0.000 0.417 134 N N 0.744 119.347 118.700 -0.162 0.000 2.443 134 N HA -0.015 4.738 4.740 0.021 0.000 0.184 134 N C 0.567 176.026 175.510 -0.085 0.000 1.037 134 N CA 0.838 53.821 53.050 -0.111 0.000 0.896 134 N CB -0.079 38.342 38.487 -0.110 0.000 0.959 134 N HN 0.259 nan 8.380 nan 0.000 0.442 135 L N 0.000 121.169 121.223 -0.090 0.000 2.949 135 L HA 0.000 4.352 4.340 0.021 0.000 0.249 135 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 135 L CB 0.000 42.023 42.059 -0.061 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502