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 1pdk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSLDRTRAV FDGSEKSMTL DISNDNKQLP YLAQAWIENE NQEKIITGPV DATA SEQUENCE IATPPVQRLE PGAKSMVRLS TTPDISKLPQ DRESLFYFNL REIPPRSEKA DATA SEQUENCE NVLQIALQTK IKLFYRPAAI KTRPNEVWQD QLILNKVSGG YRIENPTPYY DATA SEQUENCE VTVIGLGGSE KQAEEGEFET VMLSPRSEQT VKSANYNTPY LSYINDYGGR DATA SEQUENCE PVLSFIcNGS RcSVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.678 177.584 0.157 0.000 1.274 1 A CA 0.000 52.126 52.037 0.149 0.000 0.836 1 A CB 0.000 19.046 19.000 0.076 0.000 0.831 2 V N 1.996 121.954 119.914 0.073 0.000 2.259 2 V HA 0.436 4.560 4.120 0.006 0.000 0.267 2 V C 0.966 177.096 176.094 0.059 0.000 1.051 2 V CA -0.090 62.261 62.300 0.085 0.000 0.830 2 V CB 0.667 32.529 31.823 0.065 0.000 1.080 2 V HN 1.045 nan 8.190 nan 0.000 0.467 3 S N 5.591 121.330 115.700 0.066 0.000 2.596 3 S HA 0.130 4.604 4.470 0.006 0.000 0.298 3 S C 0.080 174.716 174.600 0.060 0.000 1.255 3 S CA -0.245 57.988 58.200 0.055 0.000 1.083 3 S CB -0.010 63.220 63.200 0.050 0.000 0.837 3 S HN 0.518 nan 8.310 nan 0.000 0.499 4 L N 6.499 127.757 121.223 0.058 0.000 2.589 4 L HA 0.224 4.567 4.340 0.006 0.000 0.244 4 L C 1.327 178.226 176.870 0.049 0.000 1.159 4 L CA 0.022 54.904 54.840 0.070 0.000 1.074 4 L CB 0.008 42.121 42.059 0.091 0.000 1.391 4 L HN 0.891 nan 8.230 nan 0.000 0.423 5 D N 1.013 121.437 120.400 0.040 0.000 3.342 5 D HA -0.259 4.384 4.640 0.006 0.000 0.193 5 D C 0.820 177.142 176.300 0.037 0.000 1.177 5 D CA 1.455 55.476 54.000 0.034 0.000 0.941 5 D CB 0.021 40.837 40.800 0.028 0.000 0.864 5 D HN 0.430 nan 8.370 nan 0.000 0.497 6 R N -0.076 120.447 120.500 0.038 0.000 2.987 6 R HA 0.394 4.738 4.340 0.006 0.000 0.248 6 R C 0.791 177.120 176.300 0.047 0.000 1.264 6 R CA 0.026 56.152 56.100 0.043 0.000 1.026 6 R CB -0.276 30.048 30.300 0.040 0.000 1.286 6 R HN 0.005 nan 8.270 nan 0.000 0.483 7 T N -2.683 111.903 114.554 0.054 0.000 3.040 7 T HA 0.277 4.630 4.350 0.006 0.000 0.250 7 T C 0.544 175.278 174.700 0.057 0.000 1.058 7 T CA -0.194 61.941 62.100 0.058 0.000 0.988 7 T CB -0.073 68.835 68.868 0.067 0.000 0.993 7 T HN 0.711 nan 8.240 nan 0.000 0.519 8 R N -0.341 120.189 120.500 0.049 0.000 2.733 8 R HA 0.785 5.128 4.340 0.006 0.000 0.272 8 R C -2.212 174.093 176.300 0.009 0.000 1.029 8 R CA -1.058 55.054 56.100 0.019 0.000 0.888 8 R CB 1.027 31.391 30.300 0.106 0.000 1.251 8 R HN 0.109 nan 8.270 nan 0.000 0.464 9 A N 0.899 123.704 122.820 -0.025 0.000 2.455 9 A HA 0.558 4.881 4.320 0.006 0.000 0.300 9 A C -0.851 176.779 177.584 0.076 0.000 1.040 9 A CA -0.520 51.513 52.037 -0.006 0.000 0.697 9 A CB 1.956 20.916 19.000 -0.067 0.000 1.265 9 A HN 0.928 nan 8.150 nan 0.000 0.407 10 V N 0.612 120.588 119.914 0.103 0.000 2.435 10 V HA 0.818 4.942 4.120 0.006 0.000 0.290 10 V C -0.847 175.316 176.094 0.114 0.000 1.030 10 V CA -0.718 61.692 62.300 0.183 0.000 0.881 10 V CB 1.119 33.032 31.823 0.151 0.000 0.983 10 V HN 0.915 nan 8.190 nan 0.000 0.445 11 F N 4.940 124.912 119.950 0.037 0.000 2.371 11 F HA 0.468 4.999 4.527 0.006 0.000 0.363 11 F C 0.413 176.161 175.800 -0.087 0.000 1.122 11 F CA -0.428 57.572 58.000 0.001 0.000 1.129 11 F CB 0.878 39.931 39.000 0.089 0.000 1.173 11 F HN 0.807 nan 8.300 nan 0.000 0.489 12 D N 4.702 124.898 120.400 -0.340 0.000 2.342 12 D HA 0.091 4.734 4.640 0.006 0.000 0.260 12 D C 1.407 177.613 176.300 -0.156 0.000 1.278 12 D CA 0.338 54.205 54.000 -0.222 0.000 0.910 12 D CB 1.420 42.089 40.800 -0.218 0.000 1.079 12 D HN 0.802 nan 8.370 nan 0.000 0.496 13 G N 2.657 111.421 108.800 -0.060 0.000 2.501 13 G HA2 -0.268 3.696 3.960 0.006 0.000 0.220 13 G HA3 -0.268 3.696 3.960 0.006 0.000 0.220 13 G C 1.463 176.440 174.900 0.128 0.000 1.114 13 G CA 1.035 46.198 45.100 0.105 0.000 0.757 13 G HN 0.557 nan 8.290 nan 0.000 0.559 14 S N -0.353 115.359 115.700 0.020 0.000 2.453 14 S HA 0.073 4.546 4.470 0.006 0.000 0.231 14 S C 0.862 175.471 174.600 0.016 0.000 1.005 14 S CA 0.325 58.538 58.200 0.020 0.000 0.949 14 S CB 0.121 63.316 63.200 -0.009 0.000 0.774 14 S HN 0.308 nan 8.310 nan 0.000 0.510 15 E N 1.000 121.178 120.200 -0.037 0.000 2.280 15 E HA 0.347 4.700 4.350 0.006 0.000 0.264 15 E C 0.316 176.956 176.600 0.066 0.000 1.064 15 E CA -0.374 55.987 56.400 -0.066 0.000 0.900 15 E CB 1.186 30.740 29.700 -0.244 0.000 1.123 15 E HN 0.147 nan 8.360 nan 0.000 0.418 16 K N 0.112 120.559 120.400 0.078 0.000 2.356 16 K HA 0.020 4.344 4.320 0.006 0.000 0.195 16 K C -0.002 176.753 176.600 0.258 0.000 1.037 16 K CA 0.254 56.643 56.287 0.171 0.000 1.014 16 K CB 0.406 32.964 32.500 0.096 0.000 0.815 16 K HN 0.438 nan 8.250 nan 0.000 0.507 17 S N -1.066 114.718 115.700 0.140 0.000 2.627 17 S HA 0.576 5.050 4.470 0.006 0.000 0.268 17 S C -1.104 173.455 174.600 -0.069 0.000 1.130 17 S CA -0.903 57.393 58.200 0.161 0.000 0.819 17 S CB 0.559 63.830 63.200 0.118 0.000 1.100 17 S HN 0.184 nan 8.310 nan 0.000 0.465 18 M N 0.390 119.969 119.600 -0.035 0.000 2.520 18 M HA 0.720 5.203 4.480 0.006 0.000 0.280 18 M C -1.055 175.213 176.300 -0.054 0.000 1.232 18 M CA -0.571 54.658 55.300 -0.119 0.000 0.892 18 M CB 1.912 34.348 32.600 -0.272 0.000 1.728 18 M HN 0.859 nan 8.290 nan 0.000 0.475 19 T N 0.535 115.049 114.554 -0.067 0.000 2.895 19 T HA 0.767 5.120 4.350 0.006 0.000 0.283 19 T C -0.981 173.663 174.700 -0.094 0.000 1.014 19 T CA -0.757 61.305 62.100 -0.062 0.000 1.037 19 T CB 1.676 70.523 68.868 -0.036 0.000 1.006 19 T HN 0.596 nan 8.240 nan 0.000 0.468 20 L N 2.344 123.492 121.223 -0.126 0.000 2.333 20 L HA 0.513 4.857 4.340 0.006 0.000 0.280 20 L C -0.724 176.102 176.870 -0.074 0.000 1.004 20 L CA -0.379 54.365 54.840 -0.161 0.000 0.820 20 L CB 1.609 43.440 42.059 -0.381 0.000 1.247 20 L HN 0.716 nan 8.230 nan 0.000 0.416 21 D N 4.397 124.775 120.400 -0.037 0.000 2.256 21 D HA 0.542 5.185 4.640 0.006 0.000 0.250 21 D C -0.032 176.287 176.300 0.032 0.000 1.093 21 D CA 0.239 54.241 54.000 0.003 0.000 0.882 21 D CB 1.183 41.987 40.800 0.006 0.000 1.185 21 D HN 0.482 nan 8.370 nan 0.000 0.437 22 I N -1.952 118.650 120.570 0.053 0.000 3.264 22 I HA 0.794 4.968 4.170 0.006 0.000 0.315 22 I C -0.890 175.267 176.117 0.067 0.000 1.154 22 I CA -0.933 60.413 61.300 0.076 0.000 0.962 22 I CB 2.436 40.501 38.000 0.109 0.000 1.265 22 I HN 0.359 nan 8.210 nan 0.000 0.463 23 S N 1.277 117.023 115.700 0.076 0.000 2.580 23 S HA 0.325 4.799 4.470 0.006 0.000 0.281 23 S C -1.634 173.027 174.600 0.100 0.000 1.129 23 S CA -0.930 57.315 58.200 0.074 0.000 0.862 23 S CB 1.325 64.558 63.200 0.055 0.000 1.090 23 S HN 0.887 nan 8.310 nan 0.000 0.451 24 N N 1.298 120.060 118.700 0.104 0.000 2.430 24 N HA 0.269 5.012 4.740 0.006 0.000 0.265 24 N C -0.358 175.206 175.510 0.089 0.000 1.100 24 N CA -0.069 53.069 53.050 0.147 0.000 0.961 24 N CB 0.872 39.398 38.487 0.064 0.000 1.075 24 N HN 0.668 nan 8.380 nan 0.000 0.478 25 D N 1.253 121.729 120.400 0.128 0.000 2.369 25 D HA -0.028 4.616 4.640 0.006 0.000 0.211 25 D C 0.120 176.458 176.300 0.062 0.000 1.077 25 D CA 0.070 54.118 54.000 0.079 0.000 0.842 25 D CB 0.179 41.026 40.800 0.078 0.000 0.947 25 D HN 0.600 nan 8.370 nan 0.000 0.509 26 N N 0.851 119.589 118.700 0.063 0.000 2.513 26 N HA 0.034 4.778 4.740 0.006 0.000 0.274 26 N C 0.374 175.844 175.510 -0.067 0.000 1.189 26 N CA -0.119 52.934 53.050 0.006 0.000 0.975 26 N CB 0.927 39.403 38.487 -0.017 0.000 1.157 26 N HN -0.379 nan 8.380 nan 0.000 0.465 27 K N 0.909 121.280 120.400 -0.049 0.000 2.372 27 K HA 0.210 4.534 4.320 0.006 0.000 0.200 27 K C 0.387 176.945 176.600 -0.069 0.000 1.022 27 K CA 0.132 56.387 56.287 -0.053 0.000 1.125 27 K CB 0.541 33.025 32.500 -0.025 0.000 0.855 27 K HN 0.490 nan 8.250 nan 0.000 0.524 28 Q N -0.267 119.476 119.800 -0.095 0.000 2.619 28 Q HA 0.245 4.589 4.340 0.006 0.000 0.195 28 Q C 0.063 175.983 176.000 -0.133 0.000 0.910 28 Q CA 0.148 55.899 55.803 -0.087 0.000 0.862 28 Q CB -0.196 28.511 28.738 -0.051 0.000 1.123 28 Q HN 0.087 nan 8.270 nan 0.000 0.636 29 L N 4.390 125.499 121.223 -0.191 0.000 2.367 29 L HA 0.255 4.599 4.340 0.006 0.000 0.275 29 L C -2.101 174.507 176.870 -0.437 0.000 1.129 29 L CA -1.355 53.343 54.840 -0.236 0.000 0.839 29 L CB -0.060 41.919 42.059 -0.134 0.000 1.133 29 L HN 0.082 nan 8.230 nan 0.000 0.453 30 P HA 0.149 nan 4.420 nan 0.000 0.278 30 P C -1.304 175.922 177.300 -0.122 0.000 1.238 30 P CA -0.207 62.775 63.100 -0.197 0.000 0.794 30 P CB 0.614 32.273 31.700 -0.068 0.000 0.955 31 Y N 0.496 120.807 120.300 0.018 0.000 2.549 31 Y HA 0.437 4.991 4.550 0.006 0.000 0.339 31 Y C 0.294 176.209 175.900 0.025 0.000 1.053 31 Y CA -1.535 56.578 58.100 0.021 0.000 1.105 31 Y CB 2.006 40.479 38.460 0.022 0.000 1.258 31 Y HN 0.113 nan 8.280 nan 0.000 0.478 32 L N 2.416 123.770 121.223 0.219 0.000 2.265 32 L HA 0.552 4.896 4.340 0.006 0.000 0.289 32 L C -0.338 176.593 176.870 0.102 0.000 1.033 32 L CA -0.349 54.565 54.840 0.123 0.000 0.814 32 L CB 0.779 42.891 42.059 0.087 0.000 1.203 32 L HN 0.666 nan 8.230 nan 0.000 0.423 33 A N 5.412 128.292 122.820 0.100 0.000 2.294 33 A HA 0.568 4.891 4.320 0.006 0.000 0.316 33 A C -0.326 177.308 177.584 0.083 0.000 1.359 33 A CA -0.524 51.561 52.037 0.079 0.000 0.956 33 A CB 0.050 19.105 19.000 0.092 0.000 1.155 33 A HN 0.712 nan 8.150 nan 0.000 0.544 34 Q N 1.162 121.017 119.800 0.091 0.000 2.256 34 Q HA 0.591 4.935 4.340 0.006 0.000 0.254 34 Q C -0.304 175.772 176.000 0.127 0.000 0.916 34 Q CA -0.308 55.596 55.803 0.168 0.000 0.932 34 Q CB 1.946 30.852 28.738 0.280 0.000 1.207 34 Q HN 0.782 nan 8.270 nan 0.000 0.426 35 A N 3.304 126.214 122.820 0.150 0.000 2.343 35 A HA 0.756 5.079 4.320 0.006 0.000 0.308 35 A C -1.601 176.084 177.584 0.169 0.000 1.092 35 A CA -0.553 51.470 52.037 -0.024 0.000 0.751 35 A CB 0.565 19.641 19.000 0.126 0.000 1.203 35 A HN 0.794 nan 8.150 nan 0.000 0.452 36 W N 1.546 122.737 121.300 -0.181 0.000 3.025 36 W HA 0.785 5.448 4.660 0.005 0.000 0.343 36 W C -2.092 174.409 176.519 -0.030 0.000 1.246 36 W CA -1.034 56.275 57.345 -0.060 0.000 1.178 36 W CB 0.581 30.006 29.460 -0.058 0.000 1.463 36 W HN 0.510 nan 8.180 nan 0.000 0.578 37 I N 2.080 122.835 120.570 0.308 0.000 2.493 37 I HA 0.397 4.570 4.170 0.006 0.000 0.298 37 I C -0.214 176.118 176.117 0.357 0.000 0.998 37 I CA -1.006 60.435 61.300 0.236 0.000 1.137 37 I CB 1.938 40.028 38.000 0.151 0.000 1.310 37 I HN 0.511 nan 8.210 nan 0.000 0.445 38 E N 3.467 123.873 120.200 0.343 0.000 2.263 38 E HA 0.316 4.670 4.350 0.006 0.000 0.264 38 E C -1.080 175.757 176.600 0.396 0.000 0.923 38 E CA -0.931 55.679 56.400 0.350 0.000 0.802 38 E CB 1.671 31.548 29.700 0.295 0.000 1.228 38 E HN 0.607 nan 8.360 nan 0.000 0.417 39 N N -0.208 118.661 118.700 0.283 0.000 2.418 39 N HA -0.035 4.709 4.740 0.006 0.000 0.283 39 N C 0.655 176.223 175.510 0.097 0.000 1.267 39 N CA -0.291 52.846 53.050 0.145 0.000 0.975 39 N CB 0.126 38.658 38.487 0.075 0.000 1.167 39 N HN 0.608 nan 8.380 nan 0.000 0.581 40 E N -1.184 118.952 120.200 -0.106 0.000 2.219 40 E HA -0.251 4.102 4.350 0.006 0.000 0.198 40 E C 0.198 176.890 176.600 0.152 0.000 0.998 40 E CA 1.303 57.699 56.400 -0.006 0.000 0.818 40 E CB -0.504 29.150 29.700 -0.076 0.000 0.741 40 E HN 0.474 nan 8.360 nan 0.000 0.477 41 N N 0.731 119.486 118.700 0.092 0.000 2.322 41 N HA -0.009 4.734 4.740 0.006 0.000 0.194 41 N C -0.335 175.203 175.510 0.046 0.000 1.126 41 N CA 0.336 53.427 53.050 0.070 0.000 0.845 41 N CB 0.465 38.976 38.487 0.041 0.000 0.976 41 N HN 0.267 nan 8.380 nan 0.000 0.475 42 Q N -0.121 119.723 119.800 0.074 0.000 2.494 42 Q HA -0.172 4.171 4.340 0.006 0.000 0.266 42 Q C -1.066 174.960 176.000 0.043 0.000 1.053 42 Q CA 0.831 56.619 55.803 -0.024 0.000 1.029 42 Q CB -1.527 27.077 28.738 -0.223 0.000 1.423 42 Q HN 0.527 nan 8.270 nan 0.000 0.516 43 E N 1.112 121.361 120.200 0.083 0.000 2.175 43 E HA 0.332 4.685 4.350 0.006 0.000 0.278 43 E C -0.217 176.455 176.600 0.120 0.000 0.969 43 E CA -0.676 55.768 56.400 0.073 0.000 0.796 43 E CB 1.440 31.169 29.700 0.048 0.000 1.104 43 E HN 0.068 nan 8.360 nan 0.000 0.395 44 K N 3.575 124.036 120.400 0.102 0.000 2.485 44 K HA 0.095 4.419 4.320 0.006 0.000 0.277 44 K C -0.350 176.304 176.600 0.091 0.000 0.990 44 K CA 0.179 56.538 56.287 0.120 0.000 0.994 44 K CB 0.260 32.708 32.500 -0.087 0.000 0.906 44 K HN 0.536 nan 8.250 nan 0.000 0.488 45 I N 2.671 123.322 120.570 0.134 0.000 2.534 45 I HA 0.268 4.442 4.170 0.006 0.000 0.286 45 I C -0.104 176.063 176.117 0.083 0.000 1.094 45 I CA -0.726 60.632 61.300 0.096 0.000 1.055 45 I CB 1.569 39.648 38.000 0.131 0.000 1.225 45 I HN 0.606 nan 8.210 nan 0.000 0.435 46 I N 3.084 123.678 120.570 0.040 0.000 4.035 46 I HA -0.041 4.133 4.170 0.006 0.000 0.321 46 I C 2.307 178.433 176.117 0.014 0.000 1.289 46 I CA 0.988 62.307 61.300 0.032 0.000 1.236 46 I CB 0.407 38.413 38.000 0.009 0.000 1.076 46 I HN 0.867 nan 8.210 nan 0.000 0.418 47 T N -0.947 113.612 114.554 0.009 0.000 2.770 47 T HA 0.268 4.622 4.350 0.006 0.000 0.263 47 T C 1.060 175.749 174.700 -0.018 0.000 1.039 47 T CA 0.991 63.089 62.100 -0.003 0.000 1.142 47 T CB 0.022 68.890 68.868 0.000 0.000 0.868 47 T HN 0.448 nan 8.240 nan 0.000 0.435 48 G N 1.080 109.867 108.800 -0.022 0.000 2.352 48 G HA2 0.312 4.276 3.960 0.006 0.000 0.283 48 G HA3 0.312 4.276 3.960 0.006 0.000 0.283 48 G C -2.486 172.387 174.900 -0.044 0.000 1.308 48 G CA -0.194 44.865 45.100 -0.069 0.000 0.892 48 G HN 0.026 nan 8.290 nan 0.000 0.504 49 P HA 0.191 nan 4.420 nan 0.000 0.233 49 P C 0.350 177.432 177.300 -0.363 0.000 1.167 49 P CA 0.589 63.570 63.100 -0.198 0.000 0.770 49 P CB 0.469 32.060 31.700 -0.183 0.000 0.837 50 V N 2.155 121.762 119.914 -0.512 0.000 2.435 50 V HA 0.269 4.392 4.120 0.006 0.000 0.290 50 V C 0.368 176.271 176.094 -0.319 0.000 1.030 50 V CA -0.730 61.208 62.300 -0.604 0.000 0.881 50 V CB 1.983 33.170 31.823 -1.059 0.000 0.983 50 V HN -0.096 nan 8.190 nan 0.000 0.445 51 I N 3.527 123.971 120.570 -0.211 0.000 2.648 51 I HA 0.774 4.947 4.170 0.006 0.000 0.304 51 I C 0.234 176.347 176.117 -0.007 0.000 1.009 51 I CA -0.586 60.670 61.300 -0.073 0.000 1.114 51 I CB 1.919 39.891 38.000 -0.047 0.000 1.293 51 I HN 0.684 nan 8.210 nan 0.000 0.449 52 A N 3.822 126.683 122.820 0.068 0.000 2.353 52 A HA 0.792 5.116 4.320 0.006 0.000 0.299 52 A C -0.351 177.311 177.584 0.129 0.000 1.089 52 A CA -0.400 51.720 52.037 0.138 0.000 0.736 52 A CB 1.181 20.343 19.000 0.270 0.000 1.195 52 A HN 0.788 nan 8.150 nan 0.000 0.447 53 T N 0.731 115.350 114.554 0.108 0.000 2.916 53 T HA 0.826 5.179 4.350 0.006 0.000 0.305 53 T C -3.228 171.525 174.700 0.088 0.000 1.119 53 T CA -1.797 60.358 62.100 0.091 0.000 1.008 53 T CB 2.135 71.040 68.868 0.062 0.000 1.129 53 T HN 0.399 nan 8.240 nan 0.000 0.480 54 P HA 0.340 nan 4.420 nan 0.000 0.274 54 P C -2.215 175.146 177.300 0.101 0.000 1.237 54 P CA -1.506 61.641 63.100 0.079 0.000 0.793 54 P CB 0.463 32.202 31.700 0.065 0.000 0.977 55 P HA -0.011 nan 4.420 nan 0.000 0.221 55 P C -0.121 177.246 177.300 0.112 0.000 1.150 55 P CA 1.115 64.282 63.100 0.111 0.000 0.800 55 P CB 0.273 32.020 31.700 0.078 0.000 0.787 56 V N -0.902 119.064 119.914 0.087 0.000 3.077 56 V HA 0.378 4.502 4.120 0.006 0.000 0.299 56 V C -1.033 175.103 176.094 0.071 0.000 1.276 56 V CA -0.776 61.572 62.300 0.080 0.000 0.993 56 V CB 2.435 34.296 31.823 0.063 0.000 1.076 56 V HN 0.058 nan 8.190 nan 0.000 0.434 57 Q N 2.216 122.061 119.800 0.074 0.000 2.522 57 Q HA 0.619 4.962 4.340 0.006 0.000 0.285 57 Q C -1.249 174.794 176.000 0.072 0.000 0.982 57 Q CA -1.063 54.780 55.803 0.067 0.000 0.805 57 Q CB 2.694 31.473 28.738 0.068 0.000 1.457 57 Q HN 0.650 nan 8.270 nan 0.000 0.394 58 R N 1.796 122.333 120.500 0.061 0.000 2.297 58 R HA 0.531 4.875 4.340 0.006 0.000 0.308 58 R C -1.298 175.039 176.300 0.061 0.000 1.029 58 R CA -0.364 55.774 56.100 0.063 0.000 0.929 58 R CB 0.681 31.008 30.300 0.045 0.000 1.046 58 R HN 0.729 nan 8.270 nan 0.000 0.461 59 L N 4.579 125.847 121.223 0.076 0.000 2.343 59 L HA 0.329 4.673 4.340 0.006 0.000 0.278 59 L C -0.122 176.757 176.870 0.014 0.000 0.996 59 L CA -0.842 54.035 54.840 0.062 0.000 0.831 59 L CB 1.894 44.015 42.059 0.104 0.000 1.232 59 L HN 0.602 nan 8.230 nan 0.000 0.413 60 E N 3.626 123.821 120.200 -0.009 0.000 2.392 60 E HA 0.208 4.562 4.350 0.006 0.000 0.259 60 E C -2.273 174.279 176.600 -0.079 0.000 1.108 60 E CA -1.828 54.544 56.400 -0.048 0.000 0.916 60 E CB 0.309 29.992 29.700 -0.028 0.000 0.989 60 E HN 0.241 nan 8.360 nan 0.000 0.432 61 P HA -0.075 nan 4.420 nan 0.000 0.261 61 P C 0.579 177.841 177.300 -0.064 0.000 1.173 61 P CA 1.361 64.381 63.100 -0.134 0.000 0.760 61 P CB 0.223 31.850 31.700 -0.122 0.000 0.783 62 G N 1.895 110.669 108.800 -0.043 0.000 2.180 62 G HA2 -0.221 3.743 3.960 0.006 0.000 0.263 62 G HA3 -0.221 3.743 3.960 0.006 0.000 0.263 62 G C 0.504 175.404 174.900 0.001 0.000 0.989 62 G CA 0.207 45.301 45.100 -0.011 0.000 0.692 62 G HN 0.848 nan 8.290 nan 0.000 0.526 63 A N -0.516 122.305 122.820 0.002 0.000 2.271 63 A HA 0.838 5.161 4.320 0.006 0.000 0.288 63 A C 0.416 178.017 177.584 0.029 0.000 1.094 63 A CA 0.543 52.587 52.037 0.012 0.000 0.828 63 A CB 0.728 19.734 19.000 0.010 0.000 1.091 63 A HN 1.334 nan 8.150 nan 0.000 0.493 64 K N -0.771 119.646 120.400 0.028 0.000 2.477 64 K HA 0.789 5.113 4.320 0.006 0.000 0.255 64 K C -0.598 176.023 176.600 0.034 0.000 0.952 64 K CA -0.086 56.222 56.287 0.035 0.000 0.826 64 K CB 2.050 34.567 32.500 0.029 0.000 1.331 64 K HN 0.961 nan 8.250 nan 0.000 0.437 65 S N 1.031 116.756 115.700 0.040 0.000 2.930 65 S HA 0.615 5.088 4.470 0.006 0.000 0.306 65 S C -0.937 173.686 174.600 0.040 0.000 1.238 65 S CA -1.094 57.129 58.200 0.038 0.000 1.000 65 S CB 0.488 63.716 63.200 0.045 0.000 1.342 65 S HN 0.683 nan 8.310 nan 0.000 0.575 66 M N 0.155 119.780 119.600 0.041 0.000 2.716 66 M HA 0.749 5.232 4.480 0.006 0.000 0.278 66 M C -1.739 174.593 176.300 0.054 0.000 1.281 66 M CA -0.849 54.472 55.300 0.035 0.000 0.814 66 M CB 2.300 34.909 32.600 0.015 0.000 1.719 66 M HN 0.465 nan 8.290 nan 0.000 0.457 67 V N 0.943 120.881 119.914 0.040 0.000 2.638 67 V HA 0.526 4.650 4.120 0.006 0.000 0.306 67 V C -0.915 175.183 176.094 0.007 0.000 1.052 67 V CA -0.663 61.678 62.300 0.068 0.000 0.885 67 V CB 2.113 34.033 31.823 0.162 0.000 0.999 67 V HN 0.779 nan 8.190 nan 0.000 0.424 68 R N 3.813 124.333 120.500 0.033 0.000 2.265 68 R HA 0.621 4.964 4.340 0.006 0.000 0.319 68 R C -1.516 174.808 176.300 0.039 0.000 1.006 68 R CA -0.616 55.499 56.100 0.025 0.000 0.880 68 R CB 0.944 31.265 30.300 0.036 0.000 1.077 68 R HN 0.517 nan 8.270 nan 0.000 0.454 69 L N 3.954 125.207 121.223 0.050 0.000 2.272 69 L HA 0.421 4.765 4.340 0.006 0.000 0.289 69 L C -0.446 176.559 176.870 0.226 0.000 1.032 69 L CA 0.331 55.234 54.840 0.104 0.000 0.810 69 L CB 1.448 43.593 42.059 0.143 0.000 1.205 69 L HN 0.873 nan 8.230 nan 0.000 0.422 70 S N 0.583 116.339 115.700 0.093 0.000 2.661 70 S HA 0.932 5.405 4.470 0.006 0.000 0.285 70 S C -0.391 174.139 174.600 -0.117 0.000 1.138 70 S CA -0.584 57.673 58.200 0.096 0.000 0.855 70 S CB 1.961 65.205 63.200 0.073 0.000 1.136 70 S HN 0.560 nan 8.310 nan 0.000 0.484 71 T N -0.857 113.637 114.554 -0.100 0.000 2.912 71 T HA 0.761 5.114 4.350 0.006 0.000 0.288 71 T C 0.320 174.956 174.700 -0.106 0.000 1.030 71 T CA -0.402 61.571 62.100 -0.212 0.000 1.020 71 T CB 1.118 69.831 68.868 -0.259 0.000 1.056 71 T HN 1.056 nan 8.240 nan 0.000 0.480 72 T N -0.393 114.084 114.554 -0.128 0.000 2.824 72 T HA 0.455 4.808 4.350 0.006 0.000 0.277 72 T C -1.820 172.843 174.700 -0.061 0.000 0.975 72 T CA -1.730 60.326 62.100 -0.073 0.000 0.966 72 T CB 0.298 69.124 68.868 -0.070 0.000 1.054 72 T HN 0.318 nan 8.240 nan 0.000 0.533 73 P HA 0.015 nan 4.420 nan 0.000 0.218 73 P C 0.508 177.790 177.300 -0.031 0.000 1.149 73 P CA 0.913 64.000 63.100 -0.021 0.000 0.817 73 P CB -0.209 31.486 31.700 -0.010 0.000 0.785 74 D N -1.338 119.037 120.400 -0.041 0.000 2.403 74 D HA -0.104 4.540 4.640 0.006 0.000 0.227 74 D C 1.492 177.751 176.300 -0.068 0.000 0.995 74 D CA 0.233 54.208 54.000 -0.041 0.000 0.928 74 D CB -0.715 40.064 40.800 -0.035 0.000 0.887 74 D HN 0.112 nan 8.370 nan 0.000 0.529 75 I N 0.612 121.118 120.570 -0.107 0.000 2.454 75 I HA -0.246 3.927 4.170 0.006 0.000 0.254 75 I C 2.062 178.116 176.117 -0.105 0.000 1.156 75 I CA 0.942 62.125 61.300 -0.194 0.000 1.433 75 I CB -0.323 37.519 38.000 -0.264 0.000 1.082 75 I HN 0.020 nan 8.210 nan 0.000 0.432 76 S N -0.091 115.589 115.700 -0.032 0.000 2.440 76 S HA -0.212 4.262 4.470 0.006 0.000 0.238 76 S C 1.918 176.524 174.600 0.011 0.000 1.010 76 S CA 0.968 59.175 58.200 0.013 0.000 0.972 76 S CB -0.665 62.546 63.200 0.017 0.000 0.774 76 S HN 0.518 nan 8.310 nan 0.000 0.501 77 K N 0.484 120.879 120.400 -0.008 0.000 2.365 77 K HA 0.203 4.527 4.320 0.006 0.000 0.199 77 K C 0.485 177.091 176.600 0.009 0.000 1.045 77 K CA 0.165 56.453 56.287 0.000 0.000 0.962 77 K CB -0.308 32.189 32.500 -0.005 0.000 0.759 77 K HN 0.450 nan 8.250 nan 0.000 0.469 78 L N 3.009 124.235 121.223 0.006 0.000 2.464 78 L HA 0.109 4.453 4.340 0.006 0.000 0.264 78 L C -1.889 175.022 176.870 0.068 0.000 1.199 78 L CA -1.999 52.862 54.840 0.036 0.000 0.818 78 L CB -0.198 41.879 42.059 0.028 0.000 1.102 78 L HN -0.039 nan 8.230 nan 0.000 0.473 79 P HA -0.035 nan 4.420 nan 0.000 0.266 79 P C -0.700 176.649 177.300 0.082 0.000 1.195 79 P CA -0.146 62.985 63.100 0.051 0.000 0.768 79 P CB 0.773 32.488 31.700 0.025 0.000 0.838 80 Q N 1.274 121.104 119.800 0.051 0.000 2.319 80 Q HA 0.016 4.359 4.340 0.006 0.000 0.202 80 Q C 0.820 176.820 176.000 -0.002 0.000 0.896 80 Q CA 0.646 56.480 55.803 0.053 0.000 0.942 80 Q CB 0.177 28.943 28.738 0.046 0.000 1.083 80 Q HN 0.644 nan 8.270 nan 0.000 0.510 81 D N -0.483 119.896 120.400 -0.034 0.000 2.433 81 D HA 0.035 4.679 4.640 0.006 0.000 0.211 81 D C 0.301 176.503 176.300 -0.163 0.000 1.114 81 D CA -0.130 53.817 54.000 -0.088 0.000 0.837 81 D CB 0.640 41.394 40.800 -0.076 0.000 0.984 81 D HN 0.140 nan 8.370 nan 0.000 0.505 82 R N -0.743 119.674 120.500 -0.139 0.000 2.734 82 R HA 0.506 4.850 4.340 0.006 0.000 0.271 82 R C -0.925 175.318 176.300 -0.094 0.000 1.021 82 R CA -0.902 55.069 56.100 -0.215 0.000 0.893 82 R CB 1.157 31.339 30.300 -0.197 0.000 1.244 82 R HN -0.265 nan 8.270 nan 0.000 0.464 83 E N 0.711 120.850 120.200 -0.103 0.000 2.390 83 E HA 0.241 4.594 4.350 0.006 0.000 0.261 83 E C -0.650 176.152 176.600 0.337 0.000 1.076 83 E CA -0.077 56.412 56.400 0.150 0.000 0.905 83 E CB 1.293 31.146 29.700 0.255 0.000 0.984 83 E HN 0.399 nan 8.360 nan 0.000 0.427 84 S N 1.822 117.770 115.700 0.415 0.000 2.500 84 S HA 0.333 4.806 4.470 0.006 0.000 0.301 84 S C -0.676 173.985 174.600 0.100 0.000 1.092 84 S CA -0.703 57.661 58.200 0.273 0.000 1.030 84 S CB 0.884 64.221 63.200 0.228 0.000 1.031 84 S HN 0.348 nan 8.310 nan 0.000 0.483 85 L N 3.940 125.013 121.223 -0.249 0.000 2.292 85 L HA 0.615 4.958 4.340 0.006 0.000 0.284 85 L C -1.613 174.782 176.870 -0.791 0.000 1.065 85 L CA -0.096 54.395 54.840 -0.582 0.000 0.806 85 L CB 0.372 41.960 42.059 -0.784 0.000 1.175 85 L HN 0.647 nan 8.230 nan 0.000 0.431 86 F N 2.738 122.459 119.950 -0.382 0.000 2.692 86 F HA 0.493 5.023 4.527 0.006 0.000 0.320 86 F C -1.074 174.437 175.800 -0.483 0.000 1.123 86 F CA -0.606 57.242 58.000 -0.253 0.000 0.961 86 F CB 1.750 40.690 39.000 -0.101 0.000 1.383 86 F HN 0.193 nan 8.300 nan 0.000 0.483 87 Y N 0.539 120.924 120.300 0.141 0.000 2.442 87 Y HA 0.462 5.016 4.550 0.006 0.000 0.344 87 Y C -1.114 174.808 175.900 0.036 0.000 0.976 87 Y CA -1.008 57.102 58.100 0.017 0.000 1.040 87 Y CB 2.009 40.446 38.460 -0.038 0.000 1.228 87 Y HN 0.404 nan 8.280 nan 0.000 0.451 88 F N 3.613 123.560 119.950 -0.004 0.000 2.415 88 F HA 0.565 5.095 4.527 0.006 0.000 0.348 88 F C -1.028 174.623 175.800 -0.248 0.000 1.119 88 F CA -0.903 57.025 58.000 -0.120 0.000 1.069 88 F CB 0.684 39.627 39.000 -0.094 0.000 1.124 88 F HN 0.494 nan 8.300 nan 0.000 0.472 89 N N 5.331 123.274 118.700 -1.261 0.000 2.284 89 N HA 0.602 5.346 4.740 0.006 0.000 0.300 89 N C -1.999 172.619 175.510 -1.487 0.000 1.047 89 N CA -0.617 51.616 53.050 -1.361 0.000 0.821 89 N CB 2.092 39.421 38.487 -1.930 0.000 1.337 89 N HN 0.545 nan 8.380 nan 0.000 0.482 90 L N 1.542 122.210 121.223 -0.925 0.000 2.404 90 L HA 0.500 4.843 4.340 0.006 0.000 0.272 90 L C -0.904 175.760 176.870 -0.344 0.000 0.980 90 L CA -0.472 54.030 54.840 -0.563 0.000 0.836 90 L CB 1.014 42.894 42.059 -0.299 0.000 1.238 90 L HN 0.547 nan 8.230 nan 0.000 0.408 91 R N 3.806 124.180 120.500 -0.210 0.000 2.494 91 R HA 0.550 4.894 4.340 0.006 0.000 0.305 91 R C -1.078 175.184 176.300 -0.063 0.000 0.959 91 R CA -0.490 55.565 56.100 -0.075 0.000 0.864 91 R CB 1.353 31.729 30.300 0.127 0.000 1.159 91 R HN 0.745 nan 8.270 nan 0.000 0.446 92 E N 6.142 126.253 120.200 -0.148 0.000 2.114 92 E HA 0.254 4.608 4.350 0.006 0.000 0.266 92 E C -0.478 175.960 176.600 -0.272 0.000 0.896 92 E CA -0.807 55.445 56.400 -0.247 0.000 0.750 92 E CB 1.221 30.610 29.700 -0.517 0.000 1.121 92 E HN 0.336 nan 8.360 nan 0.000 0.413 93 I N 5.293 125.800 120.570 -0.105 0.000 2.342 93 I HA 0.280 4.453 4.170 0.006 0.000 0.291 93 I C -1.928 174.219 176.117 0.051 0.000 1.010 93 I CA -2.635 58.642 61.300 -0.039 0.000 1.308 93 I CB 0.673 38.682 38.000 0.015 0.000 1.400 93 I HN 0.522 nan 8.210 nan 0.000 0.488 94 P HA 0.384 nan 4.420 nan 0.000 0.283 94 P C -2.728 174.651 177.300 0.130 0.000 1.271 94 P CA -1.862 61.373 63.100 0.226 0.000 0.841 94 P CB 0.307 32.134 31.700 0.211 0.000 1.122 95 P HA 0.085 nan 4.420 nan 0.000 0.268 95 P C 0.294 177.625 177.300 0.052 0.000 1.205 95 P CA 0.248 63.389 63.100 0.068 0.000 0.771 95 P CB 0.031 31.762 31.700 0.052 0.000 0.858 96 R N 2.120 122.642 120.500 0.036 0.000 2.698 96 R HA 0.166 4.510 4.340 0.006 0.000 0.266 96 R C 0.709 177.024 176.300 0.024 0.000 1.026 96 R CA 0.101 56.217 56.100 0.026 0.000 1.102 96 R CB -1.003 29.308 30.300 0.018 0.000 0.978 96 R HN 0.642 nan 8.270 nan 0.000 0.436 97 S N 0.303 116.016 115.700 0.021 0.000 2.537 97 S HA 0.438 4.912 4.470 0.006 0.000 0.275 97 S C 1.582 176.190 174.600 0.013 0.000 1.272 97 S CA 0.354 58.565 58.200 0.018 0.000 1.050 97 S CB 1.067 64.277 63.200 0.017 0.000 0.961 97 S HN 0.954 nan 8.310 nan 0.000 0.496 98 E N 4.383 124.590 120.200 0.012 0.000 2.158 98 E HA 0.039 4.393 4.350 0.006 0.000 0.191 98 E C 0.708 177.313 176.600 0.008 0.000 0.982 98 E CA 0.916 57.322 56.400 0.009 0.000 0.823 98 E CB -0.550 29.155 29.700 0.008 0.000 0.766 98 E HN 0.825 nan 8.360 nan 0.000 0.468 99 K N -0.347 120.058 120.400 0.008 0.000 2.457 99 K HA 0.375 4.699 4.320 0.006 0.000 0.269 99 K C 0.239 176.843 176.600 0.006 0.000 0.969 99 K CA 0.194 56.485 56.287 0.007 0.000 0.921 99 K CB 0.605 33.110 32.500 0.008 0.000 0.940 99 K HN 0.424 nan 8.250 nan 0.000 0.517 100 A N 1.525 124.348 122.820 0.005 0.000 2.299 100 A HA 0.324 4.647 4.320 0.006 0.000 0.332 100 A C -0.525 177.061 177.584 0.004 0.000 1.131 100 A CA -0.794 51.245 52.037 0.004 0.000 0.844 100 A CB 0.502 19.503 19.000 0.003 0.000 1.251 100 A HN 0.888 nan 8.150 nan 0.000 0.486 101 N N -1.002 117.699 118.700 0.003 0.000 2.667 101 N HA -0.130 4.613 4.740 0.006 0.000 0.263 101 N C -0.786 174.726 175.510 0.003 0.000 1.038 101 N CA 1.017 54.069 53.050 0.002 0.000 0.749 101 N CB -1.406 37.083 38.487 0.002 0.000 0.892 101 N HN 0.488 nan 8.380 nan 0.000 0.546 102 V N 0.743 120.660 119.914 0.004 0.000 2.769 102 V HA 0.472 4.595 4.120 0.006 0.000 0.312 102 V C 0.510 176.606 176.094 0.004 0.000 1.061 102 V CA -0.893 61.410 62.300 0.005 0.000 0.931 102 V CB 2.992 34.819 31.823 0.008 0.000 1.010 102 V HN 0.323 nan 8.190 nan 0.000 0.433 103 L N 3.568 124.794 121.223 0.004 0.000 2.262 103 L HA 0.464 4.808 4.340 0.006 0.000 0.288 103 L C -0.295 176.578 176.870 0.005 0.000 1.035 103 L CA -0.350 54.491 54.840 0.003 0.000 0.820 103 L CB 1.192 43.252 42.059 0.002 0.000 1.204 103 L HN 0.669 nan 8.230 nan 0.000 0.424 104 Q N 4.785 124.587 119.800 0.004 0.000 2.294 104 Q HA 0.368 4.711 4.340 0.006 0.000 0.257 104 Q C -0.647 175.353 176.000 0.000 0.000 0.955 104 Q CA -0.395 55.411 55.803 0.006 0.000 0.936 104 Q CB 2.175 30.917 28.738 0.007 0.000 1.188 104 Q HN 0.486 nan 8.270 nan 0.000 0.420 105 I N 2.352 122.922 120.570 -0.000 0.000 2.339 105 I HA 0.435 4.609 4.170 0.006 0.000 0.290 105 I C 0.015 176.119 176.117 -0.023 0.000 0.994 105 I CA -0.632 60.663 61.300 -0.009 0.000 1.191 105 I CB 1.080 39.077 38.000 -0.006 0.000 1.343 105 I HN 0.462 nan 8.210 nan 0.000 0.458 106 A N 7.569 130.368 122.820 -0.034 0.000 2.340 106 A HA 0.841 5.165 4.320 0.006 0.000 0.331 106 A C -0.552 176.988 177.584 -0.073 0.000 1.140 106 A CA -0.611 51.386 52.037 -0.067 0.000 0.801 106 A CB 1.238 20.207 19.000 -0.052 0.000 1.234 106 A HN 0.672 nan 8.150 nan 0.000 0.469 107 L N 1.082 122.233 121.223 -0.120 0.000 2.343 107 L HA 0.612 4.956 4.340 0.006 0.000 0.275 107 L C 0.153 176.963 176.870 -0.101 0.000 1.056 107 L CA -0.366 54.413 54.840 -0.101 0.000 0.804 107 L CB 1.492 43.482 42.059 -0.115 0.000 1.203 107 L HN 0.875 nan 8.230 nan 0.000 0.440 108 Q N 1.051 120.801 119.800 -0.083 0.000 2.315 108 Q HA 0.447 4.791 4.340 0.006 0.000 0.273 108 Q C -1.657 174.271 176.000 -0.119 0.000 1.053 108 Q CA -0.535 55.203 55.803 -0.108 0.000 0.817 108 Q CB 2.752 31.448 28.738 -0.070 0.000 1.326 108 Q HN 0.617 nan 8.270 nan 0.000 0.423 109 T N 3.520 117.974 114.554 -0.168 0.000 2.792 109 T HA 0.394 4.747 4.350 0.006 0.000 0.280 109 T C -1.118 173.463 174.700 -0.199 0.000 0.990 109 T CA -0.571 61.449 62.100 -0.134 0.000 0.960 109 T CB 1.124 69.944 68.868 -0.081 0.000 0.939 109 T HN 0.363 nan 8.240 nan 0.000 0.439 110 K N 4.627 124.945 120.400 -0.135 0.000 2.358 110 K HA 0.635 4.959 4.320 0.006 0.000 0.260 110 K C -0.757 175.844 176.600 0.002 0.000 0.956 110 K CA -0.758 55.451 56.287 -0.131 0.000 0.834 110 K CB 0.734 33.146 32.500 -0.147 0.000 1.102 110 K HN 0.740 nan 8.250 nan 0.000 0.431 111 I N 0.286 120.895 120.570 0.065 0.000 2.689 111 I HA 0.481 4.655 4.170 0.006 0.000 0.299 111 I C -0.809 175.350 176.117 0.069 0.000 1.059 111 I CA -1.213 60.140 61.300 0.089 0.000 1.055 111 I CB 1.961 40.011 38.000 0.082 0.000 1.243 111 I HN 0.363 nan 8.210 nan 0.000 0.425 112 K N 3.544 123.880 120.400 -0.106 0.000 2.382 112 K HA 0.381 4.704 4.320 0.006 0.000 0.275 112 K C -0.937 175.295 176.600 -0.613 0.000 1.009 112 K CA -0.314 55.641 56.287 -0.554 0.000 0.970 112 K CB 0.925 32.943 32.500 -0.804 0.000 0.934 112 K HN 0.468 nan 8.250 nan 0.000 0.479 113 L N 4.471 125.308 121.223 -0.645 0.000 2.372 113 L HA 0.398 4.742 4.340 0.006 0.000 0.273 113 L C -1.649 175.038 176.870 -0.305 0.000 0.989 113 L CA -0.205 54.446 54.840 -0.315 0.000 0.841 113 L CB 0.561 42.607 42.059 -0.023 0.000 1.225 113 L HN 0.445 nan 8.230 nan 0.000 0.414 114 F N 5.097 125.084 119.950 0.063 0.000 2.391 114 F HA 0.295 4.825 4.527 0.005 0.000 0.359 114 F C -0.424 175.507 175.800 0.218 0.000 1.122 114 F CA -0.482 57.571 58.000 0.089 0.000 1.120 114 F CB 0.828 39.875 39.000 0.078 0.000 1.142 114 F HN 0.440 nan 8.300 nan 0.000 0.483 115 Y N 5.073 125.604 120.300 0.384 0.000 2.452 115 Y HA 0.334 4.888 4.550 0.006 0.000 0.348 115 Y C -0.041 176.032 175.900 0.289 0.000 0.985 115 Y CA -0.858 57.445 58.100 0.339 0.000 1.214 115 Y CB 0.328 39.005 38.460 0.361 0.000 1.136 115 Y HN 0.505 nan 8.280 nan 0.000 0.523 116 R N 8.680 128.952 120.500 -0.381 0.000 2.247 116 R HA 0.418 4.761 4.340 0.006 0.000 0.329 116 R C -2.816 173.220 176.300 -0.440 0.000 1.014 116 R CA -2.172 53.771 56.100 -0.261 0.000 0.907 116 R CB 0.706 30.978 30.300 -0.046 0.000 1.146 116 R HN 0.455 nan 8.270 nan 0.000 0.499 117 P HA -0.061 nan 4.420 nan 0.000 0.266 117 P C 0.049 177.301 177.300 -0.080 0.000 1.193 117 P CA 0.320 63.338 63.100 -0.137 0.000 0.770 117 P CB 0.915 32.625 31.700 0.016 0.000 0.836 118 A N 3.893 126.701 122.820 -0.020 0.000 1.986 118 A HA -0.245 4.079 4.320 0.006 0.000 0.220 118 A C 2.125 179.705 177.584 -0.006 0.000 1.171 118 A CA 2.288 54.321 52.037 -0.006 0.000 0.640 118 A CB -1.638 17.376 19.000 0.022 0.000 0.811 118 A HN 0.574 nan 8.150 nan 0.000 0.451 119 A N 0.227 123.043 122.820 -0.006 0.000 2.019 119 A HA -0.010 4.313 4.320 0.006 0.000 0.219 119 A C 1.780 179.350 177.584 -0.024 0.000 1.164 119 A CA 1.390 53.420 52.037 -0.012 0.000 0.644 119 A CB -0.673 18.318 19.000 -0.015 0.000 0.805 119 A HN 1.085 nan 8.150 nan 0.000 0.449 120 I N -3.616 116.929 120.570 -0.041 0.000 3.889 120 I HA 0.315 4.488 4.170 0.006 0.000 0.332 120 I C 0.335 176.489 176.117 0.061 0.000 1.493 120 I CA -0.580 60.699 61.300 -0.034 0.000 1.158 120 I CB -0.155 37.726 38.000 -0.199 0.000 1.117 120 I HN -0.003 nan 8.210 nan 0.000 0.411 121 K N 2.080 122.499 120.400 0.031 0.000 2.485 121 K HA 0.051 4.375 4.320 0.006 0.000 0.277 121 K C 0.156 176.795 176.600 0.065 0.000 0.990 121 K CA 0.376 56.684 56.287 0.035 0.000 0.994 121 K CB 0.627 33.136 32.500 0.015 0.000 0.906 121 K HN 0.320 nan 8.250 nan 0.000 0.488 122 T N 3.214 117.807 114.554 0.066 0.000 2.895 122 T HA 0.350 4.703 4.350 0.006 0.000 0.283 122 T C -0.549 174.213 174.700 0.102 0.000 1.014 122 T CA -0.812 61.348 62.100 0.100 0.000 1.037 122 T CB 0.689 69.644 68.868 0.144 0.000 1.006 122 T HN 0.611 nan 8.240 nan 0.000 0.468 123 R N 4.389 124.950 120.500 0.102 0.000 2.442 123 R HA 0.204 4.548 4.340 0.006 0.000 0.291 123 R C -1.650 174.705 176.300 0.092 0.000 1.069 123 R CA -1.424 54.721 56.100 0.076 0.000 1.022 123 R CB 0.436 30.770 30.300 0.057 0.000 0.976 123 R HN 0.484 nan 8.270 nan 0.000 0.443 124 P HA -0.252 nan 4.420 nan 0.000 0.218 124 P C 0.118 177.462 177.300 0.074 0.000 1.147 124 P CA 1.542 64.715 63.100 0.121 0.000 0.827 124 P CB 0.150 31.898 31.700 0.081 0.000 0.778 125 N N -1.237 117.480 118.700 0.029 0.000 2.405 125 N HA -0.067 4.677 4.740 0.006 0.000 0.175 125 N C 0.625 176.124 175.510 -0.019 0.000 1.051 125 N CA 0.020 53.062 53.050 -0.013 0.000 0.899 125 N CB -0.819 37.658 38.487 -0.017 0.000 1.000 125 N HN 0.101 nan 8.380 nan 0.000 0.451 126 E N 0.605 120.815 120.200 0.018 0.000 2.502 126 E HA 0.028 4.381 4.350 0.006 0.000 0.261 126 E C -1.023 175.517 176.600 -0.099 0.000 0.974 126 E CA 0.013 56.424 56.400 0.020 0.000 0.936 126 E CB 0.507 30.282 29.700 0.125 0.000 0.926 126 E HN 0.017 nan 8.360 nan 0.000 0.459 127 V N 7.444 127.280 119.914 -0.131 0.000 2.327 127 V HA 0.075 4.199 4.120 0.006 0.000 0.272 127 V C 0.049 175.990 176.094 -0.254 0.000 1.019 127 V CA -0.628 61.483 62.300 -0.314 0.000 0.814 127 V CB 0.137 31.835 31.823 -0.208 0.000 1.040 127 V HN 0.873 nan 8.190 nan 0.000 0.440 128 W N 2.749 123.960 121.300 -0.148 0.000 2.800 128 W HA 0.081 4.744 4.660 0.005 0.000 0.249 128 W C 1.190 177.612 176.519 -0.161 0.000 1.294 128 W CA 0.110 57.379 57.345 -0.126 0.000 1.402 128 W CB -0.453 28.943 29.460 -0.107 0.000 1.126 128 W HN 0.458 nan 8.180 nan 0.000 0.652 129 Q N 1.474 120.958 119.800 -0.526 0.000 2.437 129 Q HA -0.126 4.218 4.340 0.006 0.000 0.210 129 Q C 1.142 176.955 176.000 -0.312 0.000 0.972 129 Q CA 1.653 57.168 55.803 -0.479 0.000 0.903 129 Q CB -0.547 27.451 28.738 -1.233 0.000 0.967 129 Q HN 0.517 nan 8.270 nan 0.000 0.486 130 D N -0.865 119.387 120.400 -0.247 0.000 2.324 130 D HA -0.107 4.537 4.640 0.006 0.000 0.235 130 D C 0.827 177.038 176.300 -0.148 0.000 1.095 130 D CA 0.287 54.151 54.000 -0.226 0.000 0.871 130 D CB -0.025 40.651 40.800 -0.206 0.000 0.906 130 D HN 0.263 nan 8.370 nan 0.000 0.522 131 Q N -0.476 119.293 119.800 -0.052 0.000 2.356 131 Q HA 0.155 4.499 4.340 0.006 0.000 0.205 131 Q C -0.025 176.002 176.000 0.044 0.000 0.901 131 Q CA -0.503 55.305 55.803 0.008 0.000 0.938 131 Q CB 0.591 29.369 28.738 0.067 0.000 1.081 131 Q HN 0.205 nan 8.270 nan 0.000 0.517 132 L N 1.257 122.516 121.223 0.060 0.000 2.485 132 L HA 0.066 4.410 4.340 0.006 0.000 0.275 132 L C -0.143 176.885 176.870 0.263 0.000 1.207 132 L CA 0.960 55.892 54.840 0.153 0.000 0.855 132 L CB 0.323 42.503 42.059 0.201 0.000 1.114 132 L HN 0.057 nan 8.230 nan 0.000 0.485 133 I N 4.085 124.783 120.570 0.213 0.000 2.465 133 I HA 0.302 4.476 4.170 0.006 0.000 0.291 133 I C -0.995 175.208 176.117 0.144 0.000 1.014 133 I CA -0.800 60.635 61.300 0.224 0.000 1.093 133 I CB 1.799 39.879 38.000 0.133 0.000 1.267 133 I HN 0.221 nan 8.210 nan 0.000 0.431 134 L N 6.012 127.304 121.223 0.114 0.000 2.296 134 L HA 0.438 4.781 4.340 0.006 0.000 0.286 134 L C -0.587 176.377 176.870 0.157 0.000 1.023 134 L CA -0.230 54.625 54.840 0.024 0.000 0.812 134 L CB 1.099 42.979 42.059 -0.299 0.000 1.223 134 L HN 0.471 nan 8.230 nan 0.000 0.421 135 N N 2.177 120.984 118.700 0.177 0.000 2.354 135 N HA 0.336 5.080 4.740 0.006 0.000 0.287 135 N C -0.777 174.771 175.510 0.063 0.000 1.016 135 N CA -0.804 52.318 53.050 0.119 0.000 0.871 135 N CB 1.668 40.197 38.487 0.070 0.000 1.299 135 N HN 0.201 nan 8.380 nan 0.000 0.482 136 K N 1.914 122.286 120.400 -0.048 0.000 2.379 136 K HA 0.262 4.586 4.320 0.006 0.000 0.284 136 K C -0.614 175.872 176.600 -0.190 0.000 1.044 136 K CA -0.031 56.075 56.287 -0.301 0.000 0.974 136 K CB 0.139 32.485 32.500 -0.256 0.000 0.962 136 K HN 0.489 nan 8.250 nan 0.000 0.474 137 V N -0.492 119.287 119.914 -0.225 0.000 3.130 137 V HA 0.428 4.552 4.120 0.006 0.000 0.310 137 V C -0.016 176.005 176.094 -0.122 0.000 1.158 137 V CA -1.180 61.050 62.300 -0.117 0.000 1.029 137 V CB 1.703 33.493 31.823 -0.054 0.000 1.057 137 V HN 0.663 nan 8.190 nan 0.000 0.436 138 S N 1.339 116.994 115.700 -0.074 0.000 2.555 138 S HA 0.448 4.921 4.470 0.006 0.000 0.293 138 S C 1.406 175.978 174.600 -0.048 0.000 1.248 138 S CA 1.312 59.476 58.200 -0.060 0.000 1.096 138 S CB -0.661 62.516 63.200 -0.038 0.000 0.881 138 S HN 2.829 nan 8.310 nan 0.000 0.498 139 G N 3.118 111.887 108.800 -0.053 0.000 2.234 139 G HA2 -0.005 3.958 3.960 0.006 0.000 0.235 139 G HA3 -0.005 3.958 3.960 0.006 0.000 0.235 139 G C 0.742 175.642 174.900 -0.000 0.000 0.997 139 G CA 0.125 45.212 45.100 -0.022 0.000 0.623 139 G HN 1.748 nan 8.290 nan 0.000 0.514 140 G N -1.405 107.374 108.800 -0.036 0.000 2.552 140 G HA2 0.555 4.518 3.960 0.006 0.000 0.137 140 G HA3 0.555 4.518 3.960 0.006 0.000 0.137 140 G C -1.573 173.278 174.900 -0.083 0.000 1.135 140 G CA 0.057 45.186 45.100 0.048 0.000 1.047 140 G HN 0.797 nan 8.290 nan 0.000 0.501 141 Y N 0.087 120.421 120.300 0.057 0.000 2.512 141 Y HA 0.726 5.278 4.550 0.004 0.000 0.348 141 Y C 0.373 176.292 175.900 0.032 0.000 0.990 141 Y CA -0.780 57.340 58.100 0.033 0.000 1.033 141 Y CB 2.200 40.667 38.460 0.013 0.000 1.259 141 Y HN 0.555 nan 8.280 nan 0.000 0.461 142 R N 3.905 124.509 120.500 0.173 0.000 2.204 142 R HA 0.546 4.890 4.340 0.006 0.000 0.341 142 R C -1.502 174.865 176.300 0.113 0.000 1.035 142 R CA -0.175 55.992 56.100 0.112 0.000 0.887 142 R CB -0.064 30.277 30.300 0.069 0.000 1.114 142 R HN 0.736 nan 8.270 nan 0.000 0.473 143 I N 3.711 124.341 120.570 0.101 0.000 2.315 143 I HA 0.207 4.381 4.170 0.006 0.000 0.291 143 I C 0.170 176.329 176.117 0.070 0.000 1.006 143 I CA -0.338 61.007 61.300 0.075 0.000 1.265 143 I CB 1.517 39.561 38.000 0.074 0.000 1.387 143 I HN 0.617 nan 8.210 nan 0.000 0.475 144 E N 5.764 126.004 120.200 0.068 0.000 2.183 144 E HA 0.259 4.613 4.350 0.006 0.000 0.271 144 E C -0.866 175.769 176.600 0.058 0.000 0.919 144 E CA -0.761 55.672 56.400 0.056 0.000 0.781 144 E CB 1.387 31.117 29.700 0.051 0.000 1.140 144 E HN 0.537 nan 8.360 nan 0.000 0.402 145 N N 5.677 124.400 118.700 0.038 0.000 2.706 145 N HA 0.237 4.980 4.740 0.006 0.000 0.240 145 N C -2.118 173.395 175.510 0.004 0.000 1.039 145 N CA -2.231 50.840 53.050 0.035 0.000 0.888 145 N CB 1.418 39.922 38.487 0.029 0.000 1.128 145 N HN 0.310 nan 8.380 nan 0.000 0.512 146 P HA -0.007 nan 4.420 nan 0.000 0.245 146 P C 0.127 177.407 177.300 -0.033 0.000 1.212 146 P CA 0.365 63.460 63.100 -0.009 0.000 0.774 146 P CB -0.110 31.596 31.700 0.011 0.000 0.999 147 T N -2.562 111.982 114.554 -0.016 0.000 2.788 147 T HA 0.263 4.616 4.350 0.006 0.000 0.287 147 T C -2.011 172.538 174.700 -0.253 0.000 1.007 147 T CA -1.619 60.445 62.100 -0.059 0.000 1.005 147 T CB 0.627 69.552 68.868 0.095 0.000 1.012 147 T HN -0.191 nan 8.240 nan 0.000 0.530 148 P HA 0.194 nan 4.420 nan 0.000 0.249 148 P C -0.815 175.903 177.300 -0.971 0.000 1.229 148 P CA 0.282 62.929 63.100 -0.754 0.000 0.788 148 P CB -0.197 30.957 31.700 -0.910 0.000 1.072 149 Y N -2.399 117.635 120.300 -0.443 0.000 2.602 149 Y HA 0.455 5.008 4.550 0.005 0.000 0.330 149 Y C 0.531 176.258 175.900 -0.288 0.000 1.114 149 Y CA -1.420 56.417 58.100 -0.438 0.000 1.182 149 Y CB 0.311 38.275 38.460 -0.827 0.000 1.305 149 Y HN -0.234 nan 8.280 nan 0.000 0.502 150 Y N 0.255 120.504 120.300 -0.085 0.000 2.309 150 Y HA 0.468 5.021 4.550 0.005 0.000 0.327 150 Y C -0.244 175.668 175.900 0.021 0.000 1.172 150 Y CA -0.464 57.622 58.100 -0.023 0.000 1.280 150 Y CB 0.919 39.399 38.460 0.032 0.000 1.234 150 Y HN 0.179 nan 8.280 nan 0.000 0.512 151 V N 3.172 123.226 119.914 0.233 0.000 2.443 151 V HA 0.268 4.392 4.120 0.006 0.000 0.293 151 V C -0.482 175.763 176.094 0.252 0.000 1.021 151 V CA -0.912 61.526 62.300 0.230 0.000 0.848 151 V CB 1.885 33.813 31.823 0.176 0.000 0.998 151 V HN 0.781 nan 8.190 nan 0.000 0.424 152 T N 4.818 119.542 114.554 0.284 0.000 2.733 152 T HA 0.439 4.792 4.350 0.006 0.000 0.294 152 T C -0.137 174.736 174.700 0.289 0.000 0.956 152 T CA -0.202 62.070 62.100 0.287 0.000 0.987 152 T CB 1.167 70.213 68.868 0.297 0.000 0.920 152 T HN 0.325 nan 8.240 nan 0.000 0.470 153 V N 6.064 126.150 119.914 0.286 0.000 2.370 153 V HA 0.322 4.445 4.120 0.006 0.000 0.279 153 V C 1.085 177.425 176.094 0.409 0.000 1.029 153 V CA -0.457 62.028 62.300 0.307 0.000 0.870 153 V CB 0.855 32.859 31.823 0.302 0.000 0.984 153 V HN 0.916 nan 8.190 nan 0.000 0.451 154 I N 1.754 122.487 120.570 0.272 0.000 4.082 154 I HA 0.729 4.902 4.170 0.006 0.000 0.337 154 I C 0.661 176.856 176.117 0.130 0.000 1.352 154 I CA -0.041 61.442 61.300 0.304 0.000 1.097 154 I CB 0.694 38.798 38.000 0.173 0.000 1.048 154 I HN 0.595 nan 8.210 nan 0.000 0.393 155 G N 1.751 110.317 108.800 -0.390 0.000 2.716 155 G HA2 0.553 4.517 3.960 0.006 0.000 0.299 155 G HA3 0.553 4.517 3.960 0.006 0.000 0.299 155 G C -2.317 172.047 174.900 -0.895 0.000 1.450 155 G CA -0.507 44.152 45.100 -0.735 0.000 0.968 155 G HN 0.037 nan 8.290 nan 0.000 0.566 156 L N 1.812 122.440 121.223 -0.992 0.000 2.441 156 L HA 0.911 5.254 4.340 0.006 0.000 0.270 156 L C 0.247 176.762 176.870 -0.592 0.000 0.973 156 L CA 0.234 54.669 54.840 -0.676 0.000 0.842 156 L CB 1.696 43.402 42.059 -0.588 0.000 1.239 156 L HN 1.127 nan 8.230 nan 0.000 0.406 157 G N 1.695 110.070 108.800 -0.708 0.000 2.721 157 G HA2 0.484 4.447 3.960 0.006 0.000 0.296 157 G HA3 0.484 4.447 3.960 0.006 0.000 0.296 157 G C -0.016 174.223 174.900 -1.101 0.000 1.383 157 G CA -0.133 44.305 45.100 -1.104 0.000 0.788 157 G HN 0.692 nan 8.290 nan 0.000 0.500 158 G N -0.901 107.399 108.800 -0.832 0.000 2.986 158 G HA2 0.433 4.396 3.960 0.006 0.000 0.213 158 G HA3 0.433 4.396 3.960 0.006 0.000 0.213 158 G C 0.592 175.328 174.900 -0.273 0.000 1.156 158 G CA 1.215 46.222 45.100 -0.155 0.000 0.763 158 G HN 1.462 nan 8.290 nan 0.000 0.547 159 S N -1.622 113.769 115.700 -0.514 0.000 2.607 159 S HA 0.380 4.854 4.470 0.006 0.000 0.273 159 S C 0.542 174.701 174.600 -0.736 0.000 1.148 159 S CA -0.208 57.459 58.200 -0.888 0.000 0.833 159 S CB 2.011 64.951 63.200 -0.433 0.000 1.130 159 S HN 0.052 nan 8.310 nan 0.000 0.470 160 E N 1.301 121.084 120.200 -0.694 0.000 2.160 160 E HA -0.243 4.111 4.350 0.006 0.000 0.195 160 E C 1.664 178.180 176.600 -0.140 0.000 0.991 160 E CA 1.745 58.034 56.400 -0.186 0.000 0.810 160 E CB -0.216 29.451 29.700 -0.055 0.000 0.742 160 E HN 0.723 nan 8.360 nan 0.000 0.466 161 K N -0.114 120.185 120.400 -0.168 0.000 2.103 161 K HA -0.125 4.199 4.320 0.006 0.000 0.204 161 K C 2.147 178.685 176.600 -0.102 0.000 1.052 161 K CA 1.086 57.309 56.287 -0.108 0.000 0.945 161 K CB -0.195 32.251 32.500 -0.090 0.000 0.722 161 K HN 0.119 nan 8.250 nan 0.000 0.443 162 Q N 0.651 120.368 119.800 -0.138 0.000 2.167 162 Q HA -0.039 4.304 4.340 0.006 0.000 0.202 162 Q C 2.284 178.198 176.000 -0.143 0.000 0.970 162 Q CA 1.325 57.057 55.803 -0.118 0.000 0.855 162 Q CB -0.173 28.482 28.738 -0.138 0.000 0.911 162 Q HN 0.533 nan 8.270 nan 0.000 0.438 163 A N 1.239 123.954 122.820 -0.175 0.000 1.969 163 A HA -0.191 4.133 4.320 0.006 0.000 0.218 163 A C 1.718 179.230 177.584 -0.120 0.000 1.169 163 A CA 1.240 53.169 52.037 -0.180 0.000 0.635 163 A CB -0.198 18.726 19.000 -0.126 0.000 0.810 163 A HN 0.305 nan 8.150 nan 0.000 0.445 164 E N -0.539 119.614 120.200 -0.079 0.000 2.216 164 E HA -0.097 4.256 4.350 0.006 0.000 0.192 164 E C 1.687 178.274 176.600 -0.022 0.000 0.988 164 E CA 1.127 57.499 56.400 -0.047 0.000 0.834 164 E CB 0.034 29.709 29.700 -0.042 0.000 0.772 164 E HN 0.785 nan 8.360 nan 0.000 0.479 165 E N 0.408 120.595 120.200 -0.023 0.000 2.176 165 E HA 0.111 4.464 4.350 0.006 0.000 0.194 165 E C 1.013 177.629 176.600 0.028 0.000 0.947 165 E CA 0.094 56.496 56.400 0.004 0.000 0.960 165 E CB -0.302 29.398 29.700 -0.001 0.000 1.002 165 E HN 0.074 nan 8.360 nan 0.000 0.479 166 G N 3.206 112.020 108.800 0.024 0.000 2.411 166 G HA2 -0.199 3.764 3.960 0.006 0.000 0.256 166 G HA3 -0.199 3.764 3.960 0.006 0.000 0.256 166 G C 0.035 175.006 174.900 0.119 0.000 0.757 166 G CA 0.220 45.359 45.100 0.066 0.000 0.985 166 G HN 0.038 nan 8.290 nan 0.000 0.334 167 E N 0.318 120.597 120.200 0.130 0.000 2.608 167 E HA 0.102 4.455 4.350 0.006 0.000 0.259 167 E C -0.440 176.320 176.600 0.267 0.000 0.951 167 E CA 0.895 57.386 56.400 0.152 0.000 0.945 167 E CB 0.597 30.363 29.700 0.110 0.000 0.916 167 E HN 0.403 nan 8.360 nan 0.000 0.477 168 F N 1.773 121.749 119.950 0.043 0.000 2.767 168 F HA 0.060 4.591 4.527 0.006 0.000 0.341 168 F C -0.894 174.933 175.800 0.045 0.000 1.192 168 F CA -0.758 57.270 58.000 0.047 0.000 1.127 168 F CB 0.987 40.011 39.000 0.040 0.000 1.388 168 F HN 0.301 nan 8.300 nan 0.000 0.574 169 E N 3.669 123.586 120.200 -0.472 0.000 2.029 169 E HA 0.300 4.653 4.350 0.006 0.000 0.276 169 E C 0.163 176.475 176.600 -0.480 0.000 1.163 169 E CA -0.433 55.768 56.400 -0.332 0.000 0.909 169 E CB 0.487 30.043 29.700 -0.239 0.000 1.046 169 E HN 0.612 nan 8.360 nan 0.000 0.406 170 T N 0.686 115.167 114.554 -0.123 0.000 2.934 170 T HA 0.064 4.418 4.350 0.006 0.000 0.321 170 T C 0.096 174.799 174.700 0.005 0.000 1.080 170 T CA -0.636 61.505 62.100 0.068 0.000 1.132 170 T CB 1.125 70.091 68.868 0.164 0.000 1.039 170 T HN 0.352 nan 8.240 nan 0.000 0.543 171 V N 4.177 124.159 119.914 0.113 0.000 2.971 171 V HA 0.650 4.773 4.120 0.006 0.000 0.309 171 V C -0.748 175.453 176.094 0.178 0.000 1.130 171 V CA -1.281 61.078 62.300 0.099 0.000 0.964 171 V CB 2.315 34.163 31.823 0.042 0.000 1.029 171 V HN 1.148 nan 8.190 nan 0.000 0.427 172 M N 5.935 125.642 119.600 0.178 0.000 2.336 172 M HA 0.595 5.079 4.480 0.006 0.000 0.342 172 M C -1.880 174.544 176.300 0.206 0.000 1.128 172 M CA -0.752 54.686 55.300 0.231 0.000 1.016 172 M CB 1.368 34.137 32.600 0.283 0.000 1.665 172 M HN 0.454 nan 8.290 nan 0.000 0.445 173 L N 3.512 124.853 121.223 0.196 0.000 2.305 173 L HA 0.463 4.807 4.340 0.006 0.000 0.284 173 L C 0.009 176.900 176.870 0.034 0.000 1.013 173 L CA -0.239 54.669 54.840 0.113 0.000 0.819 173 L CB 1.198 43.311 42.059 0.090 0.000 1.227 173 L HN 0.757 nan 8.230 nan 0.000 0.417 174 S N 4.272 119.931 115.700 -0.068 0.000 2.600 174 S HA 0.336 4.810 4.470 0.006 0.000 0.265 174 S C -2.179 172.177 174.600 -0.406 0.000 1.325 174 S CA -0.807 57.142 58.200 -0.418 0.000 1.002 174 S CB 0.494 63.542 63.200 -0.254 0.000 0.921 174 S HN 0.435 nan 8.310 nan 0.000 0.554 175 P HA 0.149 nan 4.420 nan 0.000 0.267 175 P C -0.289 176.875 177.300 -0.227 0.000 1.201 175 P CA 0.088 62.962 63.100 -0.376 0.000 0.775 175 P CB 0.227 31.675 31.700 -0.420 0.000 0.854 176 R N -0.851 119.551 120.500 -0.164 0.000 3.266 176 R HA -0.159 4.184 4.340 0.006 0.000 0.245 176 R C 0.309 176.562 176.300 -0.079 0.000 0.941 176 R CA 0.911 56.949 56.100 -0.104 0.000 0.638 176 R CB -2.440 27.799 30.300 -0.101 0.000 1.019 176 R HN 0.472 nan 8.270 nan 0.000 0.462 177 S N -1.123 114.536 115.700 -0.068 0.000 2.810 177 S HA 0.787 5.260 4.470 0.006 0.000 0.315 177 S C -1.276 173.320 174.600 -0.006 0.000 1.138 177 S CA -0.371 57.805 58.200 -0.040 0.000 0.889 177 S CB 1.651 64.819 63.200 -0.054 0.000 1.236 177 S HN 0.329 nan 8.310 nan 0.000 0.548 178 E N 0.876 121.082 120.200 0.009 0.000 2.388 178 E HA 0.384 4.737 4.350 0.006 0.000 0.281 178 E C -2.156 174.466 176.600 0.036 0.000 1.046 178 E CA -0.492 55.925 56.400 0.029 0.000 0.825 178 E CB 1.393 31.109 29.700 0.027 0.000 1.243 178 E HN 0.863 nan 8.360 nan 0.000 0.438 179 Q N 0.586 120.417 119.800 0.051 0.000 2.647 179 Q HA 0.535 4.879 4.340 0.006 0.000 0.283 179 Q C -1.493 174.548 176.000 0.069 0.000 0.943 179 Q CA -0.861 54.974 55.803 0.053 0.000 0.813 179 Q CB 1.256 30.026 28.738 0.054 0.000 1.477 179 Q HN 0.391 nan 8.270 nan 0.000 0.393 180 T N 1.151 115.743 114.554 0.064 0.000 2.867 180 T HA 0.630 4.983 4.350 0.006 0.000 0.282 180 T C -0.581 174.171 174.700 0.087 0.000 1.000 180 T CA -0.509 61.639 62.100 0.081 0.000 1.042 180 T CB 1.366 70.271 68.868 0.060 0.000 0.973 180 T HN 0.417 nan 8.240 nan 0.000 0.465 181 V N 2.502 122.496 119.914 0.133 0.000 2.540 181 V HA 0.465 4.588 4.120 0.006 0.000 0.302 181 V C 0.195 176.390 176.094 0.169 0.000 1.035 181 V CA -1.259 61.123 62.300 0.136 0.000 0.873 181 V CB 1.763 33.718 31.823 0.221 0.000 0.992 181 V HN 0.751 nan 8.190 nan 0.000 0.428 182 K N 2.101 122.569 120.400 0.114 0.000 2.401 182 K HA 0.483 4.807 4.320 0.006 0.000 0.278 182 K C -0.029 176.694 176.600 0.204 0.000 1.018 182 K CA 0.383 56.742 56.287 0.120 0.000 0.981 182 K CB 0.572 33.112 32.500 0.067 0.000 0.933 182 K HN 0.900 nan 8.250 nan 0.000 0.477 183 S N 1.681 117.509 115.700 0.215 0.000 2.595 183 S HA 0.574 5.047 4.470 0.006 0.000 0.270 183 S C -1.614 173.095 174.600 0.181 0.000 1.145 183 S CA -0.603 57.775 58.200 0.296 0.000 0.825 183 S CB 1.110 64.604 63.200 0.490 0.000 1.107 183 S HN 0.696 nan 8.310 nan 0.000 0.461 184 A N 2.482 125.358 122.820 0.094 0.000 2.287 184 A HA 0.547 4.870 4.320 0.006 0.000 0.273 184 A C 0.252 177.636 177.584 -0.333 0.000 1.091 184 A CA -0.549 51.374 52.037 -0.190 0.000 0.817 184 A CB 0.136 18.928 19.000 -0.345 0.000 1.069 184 A HN 0.814 nan 8.150 nan 0.000 0.492 185 N N -0.070 118.443 118.700 -0.312 0.000 2.514 185 N HA 0.301 5.044 4.740 0.006 0.000 0.277 185 N C -1.814 173.495 175.510 -0.335 0.000 1.126 185 N CA 0.330 53.280 53.050 -0.166 0.000 0.978 185 N CB 0.340 38.763 38.487 -0.107 0.000 1.106 185 N HN 0.473 nan 8.380 nan 0.000 0.461 186 Y N 2.136 122.580 120.300 0.240 0.000 2.361 186 Y HA 0.177 4.730 4.550 0.005 0.000 0.337 186 Y C 1.126 177.119 175.900 0.156 0.000 0.965 186 Y CA -0.911 57.280 58.100 0.152 0.000 1.091 186 Y CB 1.507 40.030 38.460 0.106 0.000 1.182 186 Y HN 0.573 nan 8.280 nan 0.000 0.450 187 N N 1.306 120.151 118.700 0.242 0.000 2.061 187 N HA -0.156 4.587 4.740 0.006 0.000 0.193 187 N C 0.320 175.955 175.510 0.209 0.000 1.030 187 N CA 1.851 55.012 53.050 0.184 0.000 0.856 187 N CB 0.139 38.705 38.487 0.132 0.000 1.023 187 N HN 0.684 nan 8.380 nan 0.000 0.424 188 T N -1.574 113.127 114.554 0.246 0.000 3.060 188 T HA 0.486 4.840 4.350 0.006 0.000 0.367 188 T C -2.879 172.013 174.700 0.320 0.000 1.229 188 T CA -2.175 60.081 62.100 0.261 0.000 1.104 188 T CB 1.596 70.640 68.868 0.293 0.000 1.083 188 T HN -0.099 nan 8.240 nan 0.000 0.524 189 P HA 0.134 nan 4.420 nan 0.000 0.264 189 P C -1.117 176.225 177.300 0.070 0.000 1.183 189 P CA 0.022 63.131 63.100 0.015 0.000 0.763 189 P CB 0.073 31.602 31.700 -0.286 0.000 0.807 190 Y N 2.592 122.779 120.300 -0.188 0.000 2.331 190 Y HA 0.508 5.061 4.550 0.006 0.000 0.334 190 Y C 0.081 175.868 175.900 -0.189 0.000 0.960 190 Y CA -0.592 57.453 58.100 -0.092 0.000 1.130 190 Y CB 1.440 39.822 38.460 -0.130 0.000 1.164 190 Y HN 0.216 nan 8.280 nan 0.000 0.458 191 L N 2.733 123.976 121.223 0.033 0.000 2.346 191 L HA 0.710 5.053 4.340 0.006 0.000 0.276 191 L C -0.465 176.445 176.870 0.065 0.000 1.006 191 L CA -0.410 54.403 54.840 -0.045 0.000 0.817 191 L CB 1.600 43.637 42.059 -0.036 0.000 1.272 191 L HN 0.564 nan 8.230 nan 0.000 0.421 192 S N 3.129 118.815 115.700 -0.024 0.000 2.475 192 S HA 0.675 5.149 4.470 0.006 0.000 0.298 192 S C -1.036 173.623 174.600 0.098 0.000 1.119 192 S CA -0.386 57.816 58.200 0.003 0.000 1.085 192 S CB 0.807 63.959 63.200 -0.079 0.000 1.028 192 S HN 0.539 nan 8.310 nan 0.000 0.489 193 Y N 1.786 122.083 120.300 -0.005 0.000 2.705 193 Y HA 0.792 5.345 4.550 0.005 0.000 0.332 193 Y C -1.171 174.748 175.900 0.032 0.000 1.157 193 Y CA -1.473 56.645 58.100 0.030 0.000 1.091 193 Y CB 0.826 39.301 38.460 0.026 0.000 1.301 193 Y HN 0.423 nan 8.280 nan 0.000 0.488 194 I N 2.991 123.646 120.570 0.142 0.000 2.378 194 I HA 0.322 4.496 4.170 0.006 0.000 0.291 194 I C -0.924 175.297 176.117 0.173 0.000 0.992 194 I CA -0.853 60.481 61.300 0.056 0.000 1.154 194 I CB 1.577 39.654 38.000 0.127 0.000 1.315 194 I HN 0.774 nan 8.210 nan 0.000 0.448 195 N N 3.201 121.942 118.700 0.069 0.000 2.491 195 N HA 0.189 4.932 4.740 0.006 0.000 0.279 195 N C 0.327 175.891 175.510 0.089 0.000 1.236 195 N CA -0.571 52.551 53.050 0.119 0.000 0.982 195 N CB 0.409 38.950 38.487 0.089 0.000 1.194 195 N HN 0.371 nan 8.380 nan 0.000 0.582 196 D N -1.219 119.178 120.400 -0.006 0.000 2.220 196 D HA -0.205 4.439 4.640 0.006 0.000 0.198 196 D C 0.514 176.619 176.300 -0.324 0.000 1.001 196 D CA 1.820 55.704 54.000 -0.193 0.000 0.875 196 D CB -0.314 40.182 40.800 -0.506 0.000 0.921 196 D HN 0.609 nan 8.370 nan 0.000 0.454 197 Y N -1.632 118.692 120.300 0.040 0.000 2.457 197 Y HA 0.377 4.930 4.550 0.006 0.000 0.263 197 Y C 1.926 177.837 175.900 0.019 0.000 1.164 197 Y CA 0.185 58.299 58.100 0.024 0.000 1.274 197 Y CB 0.490 38.946 38.460 -0.006 0.000 1.097 197 Y HN 0.008 nan 8.280 nan 0.000 0.523 198 G N -0.233 108.646 108.800 0.131 0.000 2.176 198 G HA2 -0.242 3.721 3.960 0.006 0.000 0.253 198 G HA3 -0.242 3.721 3.960 0.006 0.000 0.253 198 G C 0.758 175.686 174.900 0.047 0.000 0.979 198 G CA -0.183 44.969 45.100 0.087 0.000 0.641 198 G HN 0.738 nan 8.290 nan 0.000 0.530 199 G N -0.234 108.594 108.800 0.046 0.000 2.441 199 G HA2 0.494 4.457 3.960 0.006 0.000 0.243 199 G HA3 0.494 4.457 3.960 0.006 0.000 0.243 199 G C 0.262 175.085 174.900 -0.127 0.000 1.281 199 G CA -0.416 44.662 45.100 -0.037 0.000 0.854 199 G HN 0.540 nan 8.290 nan 0.000 0.560 200 R N 2.737 123.142 120.500 -0.158 0.000 2.860 200 R HA 0.241 4.585 4.340 0.006 0.000 0.282 200 R C -2.475 173.641 176.300 -0.306 0.000 1.408 200 R CA -1.218 54.744 56.100 -0.231 0.000 1.636 200 R CB 1.067 31.297 30.300 -0.116 0.000 1.187 200 R HN 0.369 nan 8.270 nan 0.000 0.611 201 P HA 0.115 nan 4.420 nan 0.000 0.272 201 P C -0.471 176.632 177.300 -0.327 0.000 1.240 201 P CA -0.431 62.426 63.100 -0.405 0.000 0.791 201 P CB 0.877 32.307 31.700 -0.449 0.000 0.978 202 V N 1.707 121.559 119.914 -0.102 0.000 2.604 202 V HA 0.335 4.459 4.120 0.006 0.000 0.305 202 V C -0.387 175.743 176.094 0.060 0.000 1.043 202 V CA -0.646 61.664 62.300 0.017 0.000 0.888 202 V CB 1.798 33.655 31.823 0.057 0.000 0.995 202 V HN 0.307 nan 8.190 nan 0.000 0.429 203 L N 2.831 124.110 121.223 0.094 0.000 2.325 203 L HA 0.586 4.929 4.340 0.006 0.000 0.278 203 L C 0.306 177.056 176.870 -0.200 0.000 1.023 203 L CA 0.246 55.072 54.840 -0.023 0.000 0.811 203 L CB 1.813 43.897 42.059 0.042 0.000 1.249 203 L HN 0.725 nan 8.230 nan 0.000 0.431 204 S N 2.771 118.210 115.700 -0.434 0.000 2.457 204 S HA 0.685 5.158 4.470 0.006 0.000 0.289 204 S C -0.747 173.592 174.600 -0.434 0.000 1.163 204 S CA -0.288 57.493 58.200 -0.698 0.000 1.078 204 S CB 0.025 62.857 63.200 -0.614 0.000 0.987 204 S HN 0.245 nan 8.310 nan 0.000 0.482 205 F N 3.905 123.636 119.950 -0.365 0.000 2.507 205 F HA 0.623 5.155 4.527 0.008 0.000 0.327 205 F C 0.232 175.974 175.800 -0.096 0.000 1.068 205 F CA -1.115 56.781 58.000 -0.173 0.000 0.965 205 F CB 1.466 40.390 39.000 -0.125 0.000 1.192 205 F HN 0.363 nan 8.300 nan 0.000 0.476 206 I N 2.921 123.558 120.570 0.112 0.000 2.418 206 I HA 0.377 4.550 4.170 0.006 0.000 0.287 206 I C -1.314 174.880 176.117 0.128 0.000 1.008 206 I CA -0.662 60.692 61.300 0.089 0.000 1.104 206 I CB 0.911 38.926 38.000 0.026 0.000 1.264 206 I HN 0.490 nan 8.210 nan 0.000 0.438 207 c N 6.488 125.167 118.600 0.133 0.000 2.285 207 c HA 0.339 4.913 4.570 0.006 0.000 0.335 207 c C 0.837 174.981 174.090 0.091 0.000 1.267 207 c CA -0.752 55.655 56.329 0.130 0.000 1.762 207 c CB -0.280 42.320 42.510 0.151 0.000 2.365 207 c HN 0.763 nan 8.230 nan 0.000 0.527 208 N N 2.143 120.890 118.700 0.078 0.000 2.767 208 N HA 0.435 5.179 4.740 0.006 0.000 0.238 208 N C 0.898 176.439 175.510 0.052 0.000 1.083 208 N CA 0.711 53.795 53.050 0.056 0.000 0.964 208 N CB 0.035 38.550 38.487 0.046 0.000 1.252 208 N HN 1.027 nan 8.380 nan 0.000 0.512 209 G N 1.997 110.827 108.800 0.050 0.000 2.588 209 G HA2 -0.367 3.596 3.960 0.006 0.000 0.273 209 G HA3 -0.367 3.596 3.960 0.006 0.000 0.273 209 G C 0.582 175.509 174.900 0.045 0.000 1.211 209 G CA 0.408 45.531 45.100 0.039 0.000 0.958 209 G HN 0.744 nan 8.290 nan 0.000 0.543 210 S N 0.094 115.816 115.700 0.037 0.000 2.539 210 S HA 0.421 4.894 4.470 0.006 0.000 0.221 210 S C 0.906 175.544 174.600 0.063 0.000 0.987 210 S CA 0.848 59.067 58.200 0.032 0.000 0.929 210 S CB 0.429 63.628 63.200 -0.002 0.000 0.832 210 S HN 0.715 nan 8.310 nan 0.000 0.492 211 R N 1.355 121.900 120.500 0.074 0.000 2.246 211 R HA 0.499 4.843 4.340 0.006 0.000 0.332 211 R C -1.337 175.039 176.300 0.125 0.000 0.974 211 R CA -0.354 55.802 56.100 0.094 0.000 0.837 211 R CB 0.478 30.820 30.300 0.070 0.000 1.145 211 R HN 0.361 nan 8.270 nan 0.000 0.467 212 c N 2.470 121.175 118.600 0.174 0.000 2.391 212 c HA 0.707 5.281 4.570 0.006 0.000 0.339 212 c C 0.291 174.587 174.090 0.344 0.000 1.205 212 c CA -0.673 55.803 56.329 0.245 0.000 1.937 212 c CB 1.176 43.842 42.510 0.261 0.000 2.341 212 c HN 0.885 nan 8.230 nan 0.000 0.516 213 S N 0.395 116.267 115.700 0.287 0.000 2.618 213 S HA 0.725 5.199 4.470 0.006 0.000 0.277 213 S C -1.044 173.417 174.600 -0.232 0.000 1.138 213 S CA -0.682 57.583 58.200 0.109 0.000 0.844 213 S CB 0.627 63.845 63.200 0.029 0.000 1.127 213 S HN 0.550 nan 8.310 nan 0.000 0.474 214 V N 2.850 122.420 119.914 -0.574 0.000 2.637 214 V HA 0.225 4.348 4.120 0.006 0.000 0.296 214 V C 0.759 176.653 176.094 -0.334 0.000 1.046 214 V CA -0.252 61.626 62.300 -0.703 0.000 1.066 214 V CB -0.064 31.351 31.823 -0.681 0.000 0.968 214 V HN 1.002 nan 8.190 nan 0.000 0.483 215 K N 0.000 120.232 120.400 -0.279 0.000 2.780 215 K HA 0.000 4.324 4.320 0.006 0.000 0.191 215 K CA 0.000 56.190 56.287 -0.161 0.000 0.838 215 K CB 0.000 32.428 32.500 -0.119 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543