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 3bln_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKNVTKASI DDLDSIVHID IDVIGNDSRR NYIKHSIDEG RCVIVKEDNS DATA SEQUENCE ISGFLTYDTN FFDCTFLSLI IVSPTKRRRG YASSLLSYXL SHSPTQKIFS DATA SEQUENCE STNESNESXQ KVFNANGFIR SGIVENLDEG DPEIIFYTKK LR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.912 174.900 0.019 0.000 0.946 0 G CA 0.000 45.119 45.100 0.031 0.000 0.502 3 N N -0.842 117.876 118.700 0.030 0.000 2.262 3 N HA 0.702 5.441 4.740 -0.001 0.000 0.295 3 N C -1.207 174.316 175.510 0.022 0.000 1.161 3 N CA -0.903 52.165 53.050 0.030 0.000 0.767 3 N CB 2.309 40.814 38.487 0.030 0.000 1.499 3 N HN 0.241 nan 8.380 nan 0.000 0.476 4 V N -1.783 118.144 119.914 0.022 0.000 2.531 4 V HA 0.882 5.002 4.120 -0.001 0.000 0.301 4 V C -0.331 175.698 176.094 -0.109 0.000 1.034 4 V CA -0.340 61.931 62.300 -0.048 0.000 0.865 4 V CB 0.841 32.654 31.823 -0.016 0.000 0.995 4 V HN 0.910 nan 8.190 nan 0.000 0.424 5 T N 2.483 116.873 114.554 -0.273 0.000 2.821 5 T HA 0.378 4.728 4.350 -0.001 0.000 0.306 5 T C -0.953 173.541 174.700 -0.344 0.000 1.313 5 T CA -0.750 61.206 62.100 -0.239 0.000 1.012 5 T CB 2.036 70.874 68.868 -0.051 0.000 1.298 5 T HN 1.123 nan 8.240 nan 0.000 0.502 6 K N 1.754 122.038 120.400 -0.195 0.000 2.451 6 K HA 0.538 4.857 4.320 -0.001 0.000 0.280 6 K C 0.221 176.778 176.600 -0.071 0.000 1.020 6 K CA -0.264 55.961 56.287 -0.104 0.000 1.008 6 K CB 0.343 32.860 32.500 0.027 0.000 0.917 6 K HN 0.664 nan 8.250 nan 0.000 0.478 7 A N 3.008 125.790 122.820 -0.065 0.000 2.386 7 A HA 0.261 4.580 4.320 -0.001 0.000 0.248 7 A C -0.043 177.515 177.584 -0.043 0.000 1.082 7 A CA -0.082 51.923 52.037 -0.053 0.000 0.789 7 A CB 0.437 19.403 19.000 -0.056 0.000 1.025 7 A HN 0.873 nan 8.150 nan 0.000 0.490 8 S N 0.442 116.117 115.700 -0.042 0.000 2.759 8 S HA 0.491 4.961 4.470 -0.001 0.000 0.310 8 S C 0.758 175.329 174.600 -0.048 0.000 1.123 8 S CA -0.176 58.001 58.200 -0.039 0.000 0.959 8 S CB 0.703 63.887 63.200 -0.027 0.000 1.172 8 S HN 0.872 nan 8.310 nan 0.000 0.539 9 I N 1.167 121.710 120.570 -0.044 0.000 2.454 9 I HA -0.047 4.123 4.170 -0.001 0.000 0.254 9 I C 1.770 177.859 176.117 -0.045 0.000 1.156 9 I CA 1.356 62.627 61.300 -0.047 0.000 1.433 9 I CB -0.721 37.255 38.000 -0.039 0.000 1.082 9 I HN 0.904 nan 8.210 nan 0.000 0.432 10 D N 0.412 120.789 120.400 -0.038 0.000 2.221 10 D HA -0.207 4.433 4.640 -0.001 0.000 0.204 10 D C 1.513 177.786 176.300 -0.045 0.000 0.982 10 D CA 1.282 55.261 54.000 -0.036 0.000 0.857 10 D CB -0.083 40.700 40.800 -0.029 0.000 0.934 10 D HN 0.415 nan 8.370 nan 0.000 0.475 11 D N -0.541 119.826 120.400 -0.053 0.000 2.349 11 D HA -0.059 4.581 4.640 -0.001 0.000 0.215 11 D C 1.977 178.222 176.300 -0.090 0.000 1.016 11 D CA -0.043 53.918 54.000 -0.065 0.000 0.870 11 D CB 0.124 40.886 40.800 -0.064 0.000 0.917 11 D HN 0.256 nan 8.370 nan 0.000 0.524 12 L N 1.501 122.671 121.223 -0.089 0.000 2.017 12 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 12 L C 1.722 178.533 176.870 -0.099 0.000 1.073 12 L CA 1.895 56.669 54.840 -0.111 0.000 0.745 12 L CB -0.508 41.500 42.059 -0.085 0.000 0.894 12 L HN -0.176 nan 8.230 nan 0.000 0.432 13 D N -1.674 118.688 120.400 -0.065 0.000 2.144 13 D HA -0.201 4.439 4.640 -0.001 0.000 0.199 13 D C 2.311 178.594 176.300 -0.029 0.000 0.984 13 D CA 1.277 55.252 54.000 -0.042 0.000 0.834 13 D CB 0.000 40.778 40.800 -0.038 0.000 0.955 13 D HN 0.401 nan 8.370 nan 0.000 0.465 14 S N -1.070 114.600 115.700 -0.049 0.000 2.368 14 S HA -0.070 4.399 4.470 -0.001 0.000 0.224 14 S C 2.086 176.672 174.600 -0.023 0.000 1.029 14 S CA 0.809 58.991 58.200 -0.030 0.000 0.988 14 S CB -0.363 62.811 63.200 -0.043 0.000 0.838 14 S HN 0.331 nan 8.310 nan 0.000 0.462 15 I N 1.070 121.562 120.570 -0.130 0.000 2.179 15 I HA -0.134 4.036 4.170 -0.001 0.000 0.242 15 I C 2.236 178.185 176.117 -0.280 0.000 1.088 15 I CA 1.098 62.203 61.300 -0.324 0.000 1.357 15 I CB -0.391 37.254 38.000 -0.591 0.000 1.051 15 I HN 0.186 nan 8.210 nan 0.000 0.409 16 V N 0.117 119.925 119.914 -0.176 0.000 2.626 16 V HA -0.304 3.816 4.120 -0.001 0.000 0.252 16 V C 2.411 178.508 176.094 0.005 0.000 1.067 16 V CA 2.060 64.309 62.300 -0.085 0.000 1.081 16 V CB -1.004 30.788 31.823 -0.053 0.000 0.686 16 V HN 0.475 nan 8.190 nan 0.000 0.468 17 H N 0.211 119.250 119.070 -0.050 0.000 2.353 17 H HA -0.111 4.445 4.556 -0.001 0.000 0.300 17 H C 2.097 177.430 175.328 0.008 0.000 1.090 17 H CA 2.013 58.049 56.048 -0.019 0.000 1.327 17 H CB -0.113 29.635 29.762 -0.025 0.000 1.383 17 H HN 0.374 nan 8.280 nan 0.000 0.508 18 I N 0.006 120.631 120.570 0.091 0.000 2.163 18 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 18 I C 2.099 178.268 176.117 0.087 0.000 1.085 18 I CA 1.874 63.231 61.300 0.095 0.000 1.347 18 I CB -0.303 37.830 38.000 0.222 0.000 1.044 18 I HN 0.334 nan 8.210 nan 0.000 0.408 19 D N 0.940 121.427 120.400 0.144 0.000 2.178 19 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 19 D C 2.120 178.441 176.300 0.035 0.000 0.980 19 D CA 1.060 55.151 54.000 0.152 0.000 0.842 19 D CB -0.051 40.866 40.800 0.196 0.000 0.948 19 D HN 0.284 nan 8.370 nan 0.000 0.472 20 I N 0.451 121.000 120.570 -0.034 0.000 2.361 20 I HA -0.223 3.947 4.170 -0.001 0.000 0.251 20 I C 1.589 177.652 176.117 -0.091 0.000 1.133 20 I CA 0.931 62.185 61.300 -0.075 0.000 1.413 20 I CB -0.108 37.814 38.000 -0.129 0.000 1.073 20 I HN -0.016 nan 8.210 nan 0.000 0.424 21 D N 0.141 120.472 120.400 -0.115 0.000 2.149 21 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 21 D C 2.341 178.613 176.300 -0.047 0.000 0.972 21 D CA 1.060 55.006 54.000 -0.091 0.000 0.835 21 D CB -0.043 40.700 40.800 -0.095 0.000 0.966 21 D HN 0.152 nan 8.370 nan 0.000 0.476 22 V N 1.316 121.215 119.914 -0.024 0.000 2.346 22 V HA -0.100 4.020 4.120 -0.001 0.000 0.244 22 V C 2.326 178.413 176.094 -0.011 0.000 1.037 22 V CA 1.279 63.569 62.300 -0.016 0.000 1.029 22 V CB -0.265 31.555 31.823 -0.005 0.000 0.663 22 V HN 0.256 nan 8.190 nan 0.000 0.454 23 I N -2.633 117.937 120.570 0.000 0.000 4.070 23 I HA 0.566 4.736 4.170 -0.001 0.000 0.328 23 I C 1.450 177.563 176.117 -0.006 0.000 1.298 23 I CA 0.981 62.282 61.300 0.001 0.000 1.173 23 I CB 0.730 38.739 38.000 0.015 0.000 1.051 23 I HN 0.345 nan 8.210 nan 0.000 0.409 24 G N 2.299 111.090 108.800 -0.015 0.000 2.195 24 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.224 24 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.224 24 G C -0.141 174.747 174.900 -0.019 0.000 0.990 24 G CA 0.214 45.302 45.100 -0.020 0.000 0.639 24 G HN 0.822 nan 8.290 nan 0.000 0.514 25 N N -0.876 117.816 118.700 -0.013 0.000 3.179 25 N HA 0.463 5.203 4.740 -0.001 0.000 0.250 25 N C -0.426 175.084 175.510 -0.000 0.000 1.507 25 N CA -0.005 53.040 53.050 -0.009 0.000 0.883 25 N CB 0.104 38.590 38.487 -0.002 0.000 1.435 25 N HN 0.040 nan 8.380 nan 0.000 0.532 26 D N -1.379 119.023 120.400 0.004 0.000 2.395 26 D HA 0.073 4.712 4.640 -0.001 0.000 0.226 26 D C 0.524 176.838 176.300 0.022 0.000 1.146 26 D CA 0.040 54.046 54.000 0.011 0.000 0.830 26 D CB -0.588 40.217 40.800 0.008 0.000 0.958 26 D HN 0.526 nan 8.370 nan 0.000 0.501 27 S N 0.457 116.171 115.700 0.024 0.000 2.442 27 S HA -0.155 4.314 4.470 -0.001 0.000 0.236 27 S C 1.623 176.253 174.600 0.048 0.000 1.007 27 S CA 0.258 58.475 58.200 0.028 0.000 0.965 27 S CB -0.374 62.838 63.200 0.019 0.000 0.773 27 S HN 0.291 nan 8.310 nan 0.000 0.504 28 R N 0.498 121.038 120.500 0.067 0.000 2.359 28 R HA 0.307 4.646 4.340 -0.001 0.000 0.231 28 R C 2.150 178.528 176.300 0.129 0.000 0.913 28 R CA -0.066 56.105 56.100 0.117 0.000 1.075 28 R CB -0.119 30.264 30.300 0.139 0.000 1.087 28 R HN 0.464 nan 8.270 nan 0.000 0.515 29 R N 1.448 121.989 120.500 0.069 0.000 2.083 29 R HA -0.141 4.199 4.340 -0.001 0.000 0.237 29 R C 1.297 177.624 176.300 0.045 0.000 1.137 29 R CA 1.726 57.846 56.100 0.034 0.000 0.951 29 R CB -0.009 30.299 30.300 0.014 0.000 0.851 29 R HN 0.126 nan 8.270 nan 0.000 0.434 30 N N -0.238 118.500 118.700 0.063 0.000 2.188 30 N HA -0.183 4.556 4.740 -0.001 0.000 0.184 30 N C 1.431 176.992 175.510 0.086 0.000 1.018 30 N CA 1.125 54.209 53.050 0.056 0.000 0.858 30 N CB -0.493 38.019 38.487 0.042 0.000 0.989 30 N HN 0.316 nan 8.380 nan 0.000 0.426 31 Y N 1.562 121.888 120.300 0.043 0.000 2.128 31 Y HA -0.093 4.456 4.550 -0.001 0.000 0.284 31 Y C 2.115 178.065 175.900 0.083 0.000 1.154 31 Y CA 1.448 59.593 58.100 0.076 0.000 1.149 31 Y CB -0.361 38.141 38.460 0.070 0.000 0.976 31 Y HN -0.029 nan 8.280 nan 0.000 0.505 32 I N 0.218 120.816 120.570 0.047 0.000 2.252 32 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 32 I C 2.559 178.602 176.117 -0.123 0.000 1.102 32 I CA 1.690 62.959 61.300 -0.051 0.000 1.385 32 I CB -0.469 37.511 38.000 -0.033 0.000 1.064 32 I HN 0.148 nan 8.210 nan 0.000 0.414 33 K N 0.449 120.807 120.400 -0.069 0.000 2.032 33 K HA -0.309 4.011 4.320 -0.001 0.000 0.209 33 K C 2.337 178.902 176.600 -0.058 0.000 1.048 33 K CA 1.958 58.210 56.287 -0.058 0.000 0.927 33 K CB -0.233 32.255 32.500 -0.021 0.000 0.712 33 K HN 0.283 nan 8.250 nan 0.000 0.441 34 H N -0.005 118.970 119.070 -0.158 0.000 2.387 34 H HA -0.062 4.494 4.556 -0.001 0.000 0.299 34 H C 2.141 177.335 175.328 -0.224 0.000 1.090 34 H CA 2.043 57.988 56.048 -0.172 0.000 1.332 34 H CB -0.347 29.311 29.762 -0.174 0.000 1.386 34 H HN 0.217 nan 8.280 nan 0.000 0.516 35 S N -0.758 114.716 115.700 -0.377 0.000 2.368 35 S HA -0.105 4.365 4.470 -0.001 0.000 0.225 35 S C 2.248 176.675 174.600 -0.290 0.000 1.030 35 S CA 1.393 59.347 58.200 -0.409 0.000 0.999 35 S CB -0.381 62.586 63.200 -0.389 0.000 0.844 35 S HN 0.495 nan 8.310 nan 0.000 0.459 36 I N 1.471 121.918 120.570 -0.205 0.000 2.226 36 I HA -0.160 4.009 4.170 -0.001 0.000 0.245 36 I C 2.064 178.095 176.117 -0.144 0.000 1.100 36 I CA 1.327 62.539 61.300 -0.146 0.000 1.374 36 I CB -0.459 37.474 38.000 -0.112 0.000 1.057 36 I HN 0.247 nan 8.210 nan 0.000 0.413 37 D N 0.939 121.242 120.400 -0.162 0.000 2.149 37 D HA -0.185 4.455 4.640 -0.001 0.000 0.198 37 D C 1.810 178.009 176.300 -0.168 0.000 0.990 37 D CA 1.272 55.190 54.000 -0.137 0.000 0.839 37 D CB -0.206 40.528 40.800 -0.110 0.000 0.948 37 D HN 0.466 nan 8.370 nan 0.000 0.460 38 E N -0.554 119.483 120.200 -0.272 0.000 2.489 38 E HA 0.212 4.561 4.350 -0.001 0.000 0.193 38 E C 0.990 177.492 176.600 -0.163 0.000 1.057 38 E CA 0.275 56.530 56.400 -0.242 0.000 0.866 38 E CB 0.468 29.947 29.700 -0.369 0.000 0.916 38 E HN 0.244 nan 8.360 nan 0.000 0.500 39 G N 2.509 111.226 108.800 -0.139 0.000 2.147 39 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.244 39 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.244 39 G C 0.478 175.324 174.900 -0.089 0.000 1.005 39 G CA 0.076 45.133 45.100 -0.072 0.000 0.713 39 G HN 0.243 nan 8.290 nan 0.000 0.515 40 R N -0.808 119.544 120.500 -0.247 0.000 2.767 40 R HA 0.424 4.763 4.340 -0.001 0.000 0.377 40 R C 0.045 176.152 176.300 -0.322 0.000 1.151 40 R CA 0.124 55.889 56.100 -0.558 0.000 1.046 40 R CB 0.491 30.213 30.300 -0.963 0.000 1.404 40 R HN 0.349 nan 8.270 nan 0.000 0.580 41 C N 0.742 119.988 119.300 -0.089 0.000 2.441 41 C HA 0.664 5.124 4.460 -0.001 0.000 0.318 41 C C -0.393 174.613 174.990 0.027 0.000 1.222 41 C CA -0.402 58.623 59.018 0.012 0.000 1.474 41 C CB 1.117 28.838 27.740 -0.031 0.000 2.125 41 C HN 0.182 nan 8.230 nan 0.000 0.479 42 V N 7.039 126.981 119.914 0.045 0.000 2.680 42 V HA 0.606 4.725 4.120 -0.001 0.000 0.309 42 V C -0.024 176.045 176.094 -0.041 0.000 1.052 42 V CA -0.389 61.842 62.300 -0.115 0.000 0.908 42 V CB 1.694 33.373 31.823 -0.241 0.000 1.001 42 V HN 0.864 nan 8.190 nan 0.000 0.431 43 I N 1.893 122.404 120.570 -0.099 0.000 2.740 43 I HA 0.860 5.030 4.170 -0.001 0.000 0.303 43 I C -0.769 175.322 176.117 -0.042 0.000 1.044 43 I CA -1.051 60.244 61.300 -0.009 0.000 1.064 43 I CB 2.140 40.141 38.000 0.002 0.000 1.249 43 I HN 0.392 nan 8.210 nan 0.000 0.433 44 V N 4.664 124.594 119.914 0.027 0.000 2.459 44 V HA 0.564 4.683 4.120 -0.001 0.000 0.295 44 V C -0.499 175.641 176.094 0.078 0.000 1.029 44 V CA -0.308 62.022 62.300 0.051 0.000 0.874 44 V CB 1.668 33.552 31.823 0.102 0.000 0.985 44 V HN 0.871 nan 8.190 nan 0.000 0.438 45 K N 4.872 125.313 120.400 0.068 0.000 2.328 45 K HA 0.688 5.008 4.320 -0.001 0.000 0.246 45 K C -1.191 175.465 176.600 0.092 0.000 0.955 45 K CA -0.725 55.601 56.287 0.065 0.000 0.817 45 K CB 2.651 35.171 32.500 0.033 0.000 1.208 45 K HN 0.785 nan 8.250 nan 0.000 0.432 46 E N 1.594 121.848 120.200 0.090 0.000 2.321 46 E HA 0.079 4.429 4.350 -0.001 0.000 0.281 46 E C -1.314 175.321 176.600 0.059 0.000 0.910 46 E CA -0.371 56.088 56.400 0.097 0.000 0.770 46 E CB 1.006 30.818 29.700 0.188 0.000 1.225 46 E HN 0.596 nan 8.360 nan 0.000 0.417 47 D N 3.773 124.199 120.400 0.043 0.000 2.723 47 D HA -0.206 4.433 4.640 -0.001 0.000 0.236 47 D C -0.532 175.779 176.300 0.018 0.000 1.138 47 D CA 1.201 55.218 54.000 0.028 0.000 0.676 47 D CB -1.040 39.778 40.800 0.030 0.000 1.069 47 D HN 0.761 nan 8.370 nan 0.000 0.430 48 N N -1.590 117.120 118.700 0.016 0.000 2.747 48 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 48 N C -0.252 175.260 175.510 0.002 0.000 1.107 48 N CA 1.556 54.611 53.050 0.008 0.000 0.707 48 N CB -1.395 37.094 38.487 0.003 0.000 1.054 48 N HN 0.695 nan 8.380 nan 0.000 0.555 49 S N -1.366 114.339 115.700 0.008 0.000 2.588 49 S HA 0.735 5.204 4.470 -0.001 0.000 0.275 49 S C -0.166 174.440 174.600 0.010 0.000 1.130 49 S CA -1.002 57.199 58.200 0.000 0.000 0.855 49 S CB 2.322 65.518 63.200 -0.008 0.000 1.116 49 S HN 0.162 nan 8.310 nan 0.000 0.472 50 I N 2.484 123.058 120.570 0.007 0.000 2.441 50 I HA 0.222 4.392 4.170 -0.001 0.000 0.287 50 I C 0.719 176.846 176.117 0.017 0.000 1.049 50 I CA -0.267 61.045 61.300 0.022 0.000 1.381 50 I CB 1.512 39.524 38.000 0.020 0.000 1.409 50 I HN 0.817 nan 8.210 nan 0.000 0.523 51 S N 3.433 119.141 115.700 0.015 0.000 2.505 51 S HA 0.361 4.830 4.470 -0.001 0.000 0.216 51 S C 0.504 175.061 174.600 -0.072 0.000 1.018 51 S CA 0.043 58.192 58.200 -0.084 0.000 0.911 51 S CB 0.865 63.976 63.200 -0.149 0.000 0.818 51 S HN 0.915 nan 8.310 nan 0.000 0.497 52 G N 1.109 109.940 108.800 0.053 0.000 2.451 52 G HA2 0.540 4.499 3.960 -0.001 0.000 0.292 52 G HA3 0.540 4.499 3.960 -0.001 0.000 0.292 52 G C -1.890 173.124 174.900 0.190 0.000 1.427 52 G CA -0.803 44.341 45.100 0.073 0.000 0.792 52 G HN 0.314 nan 8.290 nan 0.000 0.498 53 F N -1.422 118.519 119.950 -0.015 0.000 2.713 53 F HA 0.887 5.414 4.527 -0.000 0.000 0.311 53 F C -1.757 174.049 175.800 0.010 0.000 1.141 53 F CA -1.448 56.545 58.000 -0.011 0.000 0.939 53 F CB 1.845 40.841 39.000 -0.006 0.000 1.325 53 F HN 0.668 nan 8.300 nan 0.000 0.453 54 L N 2.100 123.409 121.223 0.143 0.000 2.422 54 L HA 0.863 5.203 4.340 -0.001 0.000 0.264 54 L C -1.066 175.963 176.870 0.265 0.000 0.984 54 L CA -0.319 54.582 54.840 0.102 0.000 0.819 54 L CB 2.504 44.610 42.059 0.078 0.000 1.330 54 L HN 1.112 nan 8.230 nan 0.000 0.410 55 T N 0.129 114.855 114.554 0.287 0.000 2.908 55 T HA 0.741 5.091 4.350 -0.001 0.000 0.290 55 T C -0.853 174.065 174.700 0.364 0.000 1.034 55 T CA -0.524 61.747 62.100 0.284 0.000 1.010 55 T CB 1.707 70.777 68.868 0.337 0.000 1.068 55 T HN 0.659 nan 8.240 nan 0.000 0.481 56 Y N -1.139 119.294 120.300 0.221 0.000 2.655 56 Y HA 0.884 5.434 4.550 -0.000 0.000 0.336 56 Y C -1.479 174.566 175.900 0.241 0.000 1.154 56 Y CA -1.181 57.070 58.100 0.251 0.000 1.055 56 Y CB 1.453 40.042 38.460 0.215 0.000 1.295 56 Y HN 0.717 nan 8.280 nan 0.000 0.465 57 D N -0.724 119.937 120.400 0.435 0.000 2.626 57 D HA 0.349 4.988 4.640 -0.001 0.000 0.278 57 D C -0.620 175.932 176.300 0.420 0.000 1.211 57 D CA -0.140 54.045 54.000 0.309 0.000 0.903 57 D CB 2.415 43.353 40.800 0.231 0.000 1.408 57 D HN 0.787 nan 8.370 nan 0.000 0.454 58 T N -1.140 113.606 114.554 0.319 0.000 3.269 58 T HA 0.208 4.558 4.350 -0.001 0.000 0.269 58 T C 0.300 175.151 174.700 0.251 0.000 0.993 58 T CA -0.554 61.733 62.100 0.312 0.000 0.909 58 T CB -0.617 68.410 68.868 0.266 0.000 1.115 58 T HN 0.299 nan 8.240 nan 0.000 0.543 59 N N 0.502 119.348 118.700 0.244 0.000 2.401 59 N HA 0.197 4.937 4.740 -0.001 0.000 0.264 59 N C -0.901 174.687 175.510 0.130 0.000 1.238 59 N CA -1.121 52.016 53.050 0.146 0.000 0.889 59 N CB -0.291 38.253 38.487 0.095 0.000 1.196 59 N HN 0.415 nan 8.380 nan 0.000 0.511 60 F N 1.269 121.258 119.950 0.065 0.000 2.307 60 F HA 0.392 4.919 4.527 -0.000 0.000 0.369 60 F C -0.424 175.443 175.800 0.111 0.000 1.076 60 F CA -1.329 56.673 58.000 0.004 0.000 1.149 60 F CB -0.110 39.000 39.000 0.184 0.000 1.410 60 F HN 0.039 nan 8.300 nan 0.000 0.481 61 F N 4.090 123.860 119.950 -0.300 0.000 3.067 61 F HA -0.326 4.201 4.527 -0.001 0.000 0.279 61 F C 0.777 176.561 175.800 -0.026 0.000 0.945 61 F CA 1.102 58.958 58.000 -0.240 0.000 0.948 61 F CB -1.769 36.967 39.000 -0.440 0.000 0.898 61 F HN 0.587 nan 8.300 nan 0.000 0.746 62 D N -2.804 117.677 120.400 0.136 0.000 3.076 62 D HA -0.232 4.407 4.640 -0.001 0.000 0.218 62 D C 0.123 176.570 176.300 0.245 0.000 1.156 62 D CA 1.287 55.386 54.000 0.165 0.000 0.921 62 D CB -1.479 39.398 40.800 0.130 0.000 1.113 62 D HN 0.453 nan 8.370 nan 0.000 0.418 63 C N 0.031 119.543 119.300 0.354 0.000 2.562 63 C HA 0.525 4.984 4.460 -0.001 0.000 0.332 63 C C 0.915 176.203 174.990 0.497 0.000 1.201 63 C CA -0.609 58.684 59.018 0.457 0.000 1.803 63 C CB 1.766 29.925 27.740 0.698 0.000 2.328 63 C HN 0.186 nan 8.230 nan 0.000 0.500 64 T N 2.179 116.989 114.554 0.427 0.000 2.902 64 T HA 0.238 4.588 4.350 -0.001 0.000 0.301 64 T C -0.750 174.255 174.700 0.508 0.000 1.012 64 T CA 0.778 63.122 62.100 0.406 0.000 1.151 64 T CB -0.195 68.802 68.868 0.216 0.000 0.946 64 T HN 0.460 nan 8.240 nan 0.000 0.542 65 F N 3.719 123.871 119.950 0.336 0.000 2.518 65 F HA 0.488 5.015 4.527 -0.000 0.000 0.323 65 F C -0.911 175.042 175.800 0.255 0.000 1.129 65 F CA -1.433 56.705 58.000 0.231 0.000 0.920 65 F CB 1.044 40.083 39.000 0.066 0.000 1.160 65 F HN 0.355 nan 8.300 nan 0.000 0.440 66 L N 6.289 127.493 121.223 -0.032 0.000 2.312 66 L HA 0.235 4.575 4.340 -0.001 0.000 0.287 66 L C 1.004 177.993 176.870 0.198 0.000 1.091 66 L CA -0.183 54.737 54.840 0.133 0.000 0.846 66 L CB 0.700 42.788 42.059 0.047 0.000 1.219 66 L HN 0.822 nan 8.230 nan 0.000 0.439 67 S N 3.330 119.281 115.700 0.420 0.000 2.478 67 S HA 0.215 4.685 4.470 -0.001 0.000 0.222 67 S C 0.520 175.265 174.600 0.241 0.000 1.008 67 S CA 0.059 58.519 58.200 0.433 0.000 0.928 67 S CB 0.129 63.562 63.200 0.389 0.000 0.781 67 S HN 0.466 nan 8.310 nan 0.000 0.518 68 L N 1.101 122.442 121.223 0.196 0.000 2.464 68 L HA 0.605 4.945 4.340 -0.001 0.000 0.266 68 L C -1.448 175.392 176.870 -0.051 0.000 0.965 68 L CA -0.623 54.257 54.840 0.066 0.000 0.833 68 L CB 2.281 44.419 42.059 0.132 0.000 1.296 68 L HN 0.126 nan 8.230 nan 0.000 0.405 69 I N 4.735 125.205 120.570 -0.167 0.000 2.542 69 I HA 0.403 4.573 4.170 -0.001 0.000 0.278 69 I C -0.992 174.922 176.117 -0.340 0.000 1.069 69 I CA -0.210 60.941 61.300 -0.247 0.000 1.100 69 I CB 1.562 39.427 38.000 -0.224 0.000 1.204 69 I HN 0.307 nan 8.210 nan 0.000 0.470 70 I N 6.519 126.770 120.570 -0.532 0.000 2.466 70 I HA 0.494 4.663 4.170 -0.001 0.000 0.289 70 I C -0.222 175.668 176.117 -0.378 0.000 1.026 70 I CA -0.814 60.162 61.300 -0.539 0.000 1.078 70 I CB 2.053 39.514 38.000 -0.898 0.000 1.249 70 I HN 0.077 nan 8.210 nan 0.000 0.429 71 V N 4.026 123.811 119.914 -0.216 0.000 2.555 71 V HA 0.343 4.462 4.120 -0.001 0.000 0.302 71 V C 0.572 176.590 176.094 -0.127 0.000 1.038 71 V CA -0.817 61.390 62.300 -0.155 0.000 0.887 71 V CB 2.018 33.764 31.823 -0.128 0.000 0.991 71 V HN 0.871 nan 8.190 nan 0.000 0.434 72 S N 5.062 120.686 115.700 -0.126 0.000 2.546 72 S HA 0.118 4.588 4.470 -0.001 0.000 0.290 72 S C -1.439 173.093 174.600 -0.112 0.000 1.290 72 S CA -0.555 57.589 58.200 -0.092 0.000 1.069 72 S CB 0.736 63.877 63.200 -0.097 0.000 0.846 72 S HN 0.643 nan 8.310 nan 0.000 0.495 73 P HA 0.004 nan 4.420 nan 0.000 0.239 73 P C 1.258 178.521 177.300 -0.062 0.000 1.184 73 P CA 0.719 63.779 63.100 -0.066 0.000 0.760 73 P CB -0.247 31.423 31.700 -0.049 0.000 0.884 74 T N -4.538 109.975 114.554 -0.070 0.000 3.055 74 T HA 0.025 4.374 4.350 -0.001 0.000 0.265 74 T C 0.939 175.590 174.700 -0.082 0.000 1.111 74 T CA 0.374 62.438 62.100 -0.060 0.000 1.118 74 T CB -0.400 68.441 68.868 -0.046 0.000 0.909 74 T HN -0.112 nan 8.240 nan 0.000 0.501 75 K N 1.696 122.009 120.400 -0.145 0.000 2.237 75 K HA 0.353 4.672 4.320 -0.001 0.000 0.270 75 K C 0.634 177.209 176.600 -0.043 0.000 1.015 75 K CA -0.404 55.782 56.287 -0.168 0.000 0.949 75 K CB 0.712 32.920 32.500 -0.486 0.000 0.976 75 K HN 0.097 nan 8.250 nan 0.000 0.472 76 R N 1.521 122.041 120.500 0.034 0.000 2.600 76 R HA 0.099 4.439 4.340 -0.001 0.000 0.392 76 R C 0.116 176.465 176.300 0.081 0.000 1.032 76 R CA -0.075 56.053 56.100 0.046 0.000 1.139 76 R CB 0.511 30.827 30.300 0.027 0.000 1.400 76 R HN 0.729 nan 8.270 nan 0.000 0.566 77 R N 0.015 120.611 120.500 0.160 0.000 2.867 77 R HA 0.522 4.861 4.340 -0.001 0.000 0.268 77 R C -0.278 176.111 176.300 0.148 0.000 1.014 77 R CA -0.978 55.193 56.100 0.118 0.000 0.946 77 R CB 1.580 31.927 30.300 0.077 0.000 1.208 77 R HN -0.104 nan 8.270 nan 0.000 0.477 78 R N -0.381 120.142 120.500 0.038 0.000 2.583 78 R HA 0.566 4.906 4.340 -0.001 0.000 0.268 78 R C 0.181 176.421 176.300 -0.100 0.000 1.101 78 R CA 0.199 56.304 56.100 0.009 0.000 1.180 78 R CB 0.760 31.045 30.300 -0.024 0.000 1.128 78 R HN 0.930 nan 8.270 nan 0.000 0.568 79 G N -0.348 108.385 108.800 -0.112 0.000 2.255 79 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.196 79 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.196 79 G C 0.328 175.081 174.900 -0.245 0.000 0.998 79 G CA 0.088 45.064 45.100 -0.208 0.000 0.656 79 G HN 0.630 nan 8.290 nan 0.000 0.490 80 Y N 1.045 121.311 120.300 -0.058 0.000 2.184 80 Y HA 0.288 4.838 4.550 0.000 0.000 0.290 80 Y C 3.196 179.048 175.900 -0.080 0.000 1.129 80 Y CA 2.139 60.204 58.100 -0.057 0.000 1.144 80 Y CB -0.539 37.887 38.460 -0.056 0.000 0.995 80 Y HN 0.363 nan 8.280 nan 0.000 0.513 81 A N -0.496 122.346 122.820 0.037 0.000 1.902 81 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 81 A C 2.400 179.930 177.584 -0.090 0.000 1.181 81 A CA 2.048 54.036 52.037 -0.081 0.000 0.623 81 A CB -1.072 17.820 19.000 -0.180 0.000 0.818 81 A HN 0.395 nan 8.150 nan 0.000 0.443 82 S N 0.351 116.001 115.700 -0.083 0.000 2.370 82 S HA -0.190 4.280 4.470 -0.001 0.000 0.226 82 S C 2.382 176.973 174.600 -0.016 0.000 1.033 82 S CA 1.797 59.963 58.200 -0.058 0.000 1.011 82 S CB -0.449 62.714 63.200 -0.061 0.000 0.852 82 S HN 0.929 nan 8.310 nan 0.000 0.457 83 S N 1.857 117.544 115.700 -0.022 0.000 2.383 83 S HA 0.005 4.475 4.470 -0.001 0.000 0.227 83 S C 1.828 176.462 174.600 0.057 0.000 1.026 83 S CA 0.814 59.021 58.200 0.012 0.000 0.981 83 S CB -0.686 62.506 63.200 -0.012 0.000 0.818 83 S HN 0.428 nan 8.310 nan 0.000 0.472 84 L N 0.740 121.982 121.223 0.031 0.000 2.017 84 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 84 L C 2.719 179.650 176.870 0.100 0.000 1.073 84 L CA 1.233 56.097 54.840 0.040 0.000 0.745 84 L CB -0.641 41.413 42.059 -0.009 0.000 0.894 84 L HN 0.306 nan 8.230 nan 0.000 0.432 85 L N -1.160 120.103 121.223 0.067 0.000 2.046 85 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 85 L C 2.864 179.835 176.870 0.169 0.000 1.077 85 L CA 1.286 56.203 54.840 0.128 0.000 0.747 85 L CB -0.615 41.503 42.059 0.098 0.000 0.896 85 L HN 0.263 nan 8.230 nan 0.000 0.432 86 S N -0.926 114.852 115.700 0.130 0.000 2.365 86 S HA -0.235 4.235 4.470 -0.001 0.000 0.225 86 S C 1.132 175.822 174.600 0.149 0.000 1.039 86 S CA 0.730 58.998 58.200 0.113 0.000 1.033 86 S CB -0.335 62.915 63.200 0.084 0.000 0.887 86 S HN 0.293 nan 8.310 nan 0.000 0.447 90 S N -1.633 113.998 115.700 -0.116 0.000 2.456 90 S HA 0.034 4.503 4.470 -0.001 0.000 0.224 90 S C 1.313 175.704 174.600 -0.348 0.000 1.035 90 S CA 0.680 58.733 58.200 -0.245 0.000 0.940 90 S CB -0.202 62.809 63.200 -0.314 0.000 0.799 90 S HN 0.477 nan 8.310 nan 0.000 0.508 91 H N 1.381 120.275 119.070 -0.294 0.000 2.586 91 H HA 0.460 5.016 4.556 -0.001 0.000 0.273 91 H C 0.695 175.918 175.328 -0.175 0.000 0.997 91 H CA 0.102 55.989 56.048 -0.269 0.000 1.177 91 H CB 0.203 29.686 29.762 -0.464 0.000 1.471 91 H HN 0.345 nan 8.280 nan 0.000 0.538 92 S N 2.426 118.073 115.700 -0.089 0.000 2.558 92 S HA -0.020 4.449 4.470 -0.001 0.000 0.293 92 S C -1.245 173.323 174.600 -0.052 0.000 1.292 92 S CA -1.107 57.013 58.200 -0.133 0.000 1.063 92 S CB 0.678 63.812 63.200 -0.109 0.000 0.831 92 S HN 0.233 nan 8.310 nan 0.000 0.499 93 P HA 0.097 nan 4.420 nan 0.000 0.241 93 P C 0.240 177.579 177.300 0.064 0.000 1.191 93 P CA 0.405 63.542 63.100 0.062 0.000 0.771 93 P CB -0.262 31.523 31.700 0.141 0.000 0.929 94 T N -4.363 110.227 114.554 0.059 0.000 2.907 94 T HA 0.316 4.665 4.350 -0.001 0.000 0.292 94 T C 1.050 175.770 174.700 0.032 0.000 1.043 94 T CA -0.714 61.431 62.100 0.076 0.000 1.003 94 T CB 1.929 70.884 68.868 0.144 0.000 1.084 94 T HN -0.280 nan 8.240 nan 0.000 0.483 95 Q N 0.806 120.625 119.800 0.031 0.000 2.124 95 Q HA 0.044 4.384 4.340 -0.001 0.000 0.202 95 Q C 0.285 176.261 176.000 -0.039 0.000 0.977 95 Q CA 1.353 57.149 55.803 -0.011 0.000 0.850 95 Q CB -0.149 28.593 28.738 0.006 0.000 0.901 95 Q HN 0.654 nan 8.270 nan 0.000 0.429 96 K N 0.743 121.169 120.400 0.043 0.000 2.205 96 K HA 0.439 4.759 4.320 -0.001 0.000 0.279 96 K C -0.334 176.269 176.600 0.006 0.000 1.027 96 K CA -0.123 56.181 56.287 0.029 0.000 0.932 96 K CB 1.112 33.792 32.500 0.299 0.000 1.032 96 K HN -0.017 nan 8.250 nan 0.000 0.466 97 I N 3.532 123.953 120.570 -0.248 0.000 2.466 97 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 97 I C -0.864 175.141 176.117 -0.187 0.000 1.026 97 I CA -0.719 60.514 61.300 -0.113 0.000 1.078 97 I CB 0.992 38.893 38.000 -0.164 0.000 1.249 97 I HN 0.394 nan 8.210 nan 0.000 0.429 98 F N 3.277 123.294 119.950 0.112 0.000 2.598 98 F HA 0.753 5.280 4.527 -0.000 0.000 0.327 98 F C 0.503 175.978 175.800 -0.542 0.000 1.057 98 F CA -0.438 57.552 58.000 -0.016 0.000 0.957 98 F CB 2.200 41.260 39.000 0.101 0.000 1.278 98 F HN 0.419 nan 8.300 nan 0.000 0.484 99 S N -0.109 115.282 115.700 -0.515 0.000 2.757 99 S HA 0.801 5.271 4.470 -0.001 0.000 0.285 99 S C -1.463 172.850 174.600 -0.478 0.000 1.196 99 S CA -0.174 57.398 58.200 -1.046 0.000 0.856 99 S CB 1.201 64.123 63.200 -0.463 0.000 1.212 99 S HN 0.996 nan 8.310 nan 0.000 0.516 100 S N -0.065 115.558 115.700 -0.127 0.000 2.615 100 S HA 0.815 5.285 4.470 -0.001 0.000 0.269 100 S C -0.918 173.868 174.600 0.310 0.000 1.161 100 S CA -0.305 58.012 58.200 0.195 0.000 0.817 100 S CB 1.317 64.716 63.200 0.332 0.000 1.131 100 S HN 0.991 nan 8.310 nan 0.000 0.467 101 T N 0.254 115.018 114.554 0.349 0.000 2.821 101 T HA 0.517 4.867 4.350 -0.001 0.000 0.306 101 T C -1.335 173.496 174.700 0.217 0.000 1.313 101 T CA -0.692 61.567 62.100 0.265 0.000 1.012 101 T CB 1.081 70.101 68.868 0.253 0.000 1.298 101 T HN 0.800 nan 8.240 nan 0.000 0.502 102 N N 1.845 120.631 118.700 0.143 0.000 2.441 102 N HA 0.159 4.899 4.740 -0.001 0.000 0.251 102 N C 0.988 176.575 175.510 0.128 0.000 1.242 102 N CA -0.151 52.968 53.050 0.115 0.000 0.898 102 N CB 0.622 39.154 38.487 0.074 0.000 1.100 102 N HN 0.694 nan 8.380 nan 0.000 0.443 103 E N 0.790 121.056 120.200 0.109 0.000 2.209 103 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 103 E C 1.293 177.942 176.600 0.082 0.000 0.993 103 E CA 1.527 57.988 56.400 0.102 0.000 0.819 103 E CB -0.132 29.613 29.700 0.075 0.000 0.745 103 E HN 0.638 nan 8.360 nan 0.000 0.477 104 S N -0.585 115.153 115.700 0.064 0.000 2.481 104 S HA -0.055 4.415 4.470 -0.001 0.000 0.231 104 S C 1.100 175.726 174.600 0.043 0.000 0.996 104 S CA 0.291 58.519 58.200 0.047 0.000 0.942 104 S CB -0.260 62.961 63.200 0.034 0.000 0.768 104 S HN 0.146 nan 8.310 nan 0.000 0.520 105 N N 2.290 121.022 118.700 0.053 0.000 2.868 105 N HA 0.178 4.918 4.740 -0.001 0.000 0.252 105 N C 0.560 176.086 175.510 0.028 0.000 1.130 105 N CA -0.054 53.014 53.050 0.029 0.000 1.026 105 N CB 0.258 38.760 38.487 0.025 0.000 1.335 105 N HN 0.493 nan 8.380 nan 0.000 0.516 106 E N 0.059 120.272 120.200 0.021 0.000 2.085 106 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 106 E C 0.655 177.247 176.600 -0.014 0.000 0.994 106 E CA 0.683 57.095 56.400 0.020 0.000 0.801 106 E CB 0.029 29.739 29.700 0.016 0.000 0.743 106 E HN 0.451 nan 8.360 nan 0.000 0.453 110 K N 0.719 121.077 120.400 -0.070 0.000 2.020 110 K HA -0.119 4.201 4.320 -0.001 0.000 0.212 110 K C 2.010 178.541 176.600 -0.115 0.000 1.050 110 K CA 1.735 57.986 56.287 -0.060 0.000 0.929 110 K CB -0.873 31.594 32.500 -0.054 0.000 0.714 110 K HN 0.200 nan 8.250 nan 0.000 0.443 111 V N 0.117 119.889 119.914 -0.236 0.000 2.287 111 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 111 V C 2.154 178.054 176.094 -0.324 0.000 1.053 111 V CA 2.104 64.216 62.300 -0.314 0.000 1.027 111 V CB -0.739 30.799 31.823 -0.475 0.000 0.646 111 V HN 0.295 nan 8.190 nan 0.000 0.447 112 F N 0.683 120.396 119.950 -0.395 0.000 2.134 112 F HA -0.136 4.391 4.527 -0.001 0.000 0.299 112 F C 2.419 178.163 175.800 -0.094 0.000 1.097 112 F CA 1.392 59.111 58.000 -0.468 0.000 1.264 112 F CB -1.011 37.373 39.000 -1.027 0.000 1.001 112 F HN 0.195 nan 8.300 nan 0.000 0.479 113 N N 0.166 118.942 118.700 0.126 0.000 2.104 113 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 113 N C 1.952 177.525 175.510 0.105 0.000 1.024 113 N CA 1.433 54.572 53.050 0.149 0.000 0.853 113 N CB -0.413 38.144 38.487 0.118 0.000 1.008 113 N HN 0.260 nan 8.380 nan 0.000 0.424 114 A N 0.725 123.573 122.820 0.046 0.000 2.172 114 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 114 A C 1.446 179.063 177.584 0.055 0.000 1.154 114 A CA 0.939 52.992 52.037 0.027 0.000 0.701 114 A CB -0.079 18.909 19.000 -0.020 0.000 0.789 114 A HN 0.311 nan 8.150 nan 0.000 0.465 115 N N -1.281 117.492 118.700 0.121 0.000 2.200 115 N HA 0.189 4.928 4.740 -0.001 0.000 0.224 115 N C 0.873 176.532 175.510 0.248 0.000 1.179 115 N CA 0.704 53.870 53.050 0.193 0.000 0.877 115 N CB 0.843 39.474 38.487 0.239 0.000 1.072 115 N HN 0.529 nan 8.380 nan 0.000 0.519 116 G N 1.143 110.061 108.800 0.196 0.000 2.143 116 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.248 116 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.248 116 G C -0.135 174.821 174.900 0.094 0.000 0.991 116 G CA -0.154 45.008 45.100 0.103 0.000 0.689 116 G HN 0.215 nan 8.290 nan 0.000 0.522 117 F N 0.728 120.718 119.950 0.066 0.000 2.389 117 F HA 0.646 5.172 4.527 -0.001 0.000 0.337 117 F C 1.243 177.160 175.800 0.195 0.000 1.112 117 F CA -0.581 57.469 58.000 0.084 0.000 1.192 117 F CB 0.820 39.885 39.000 0.107 0.000 1.185 117 F HN 0.294 nan 8.300 nan 0.000 0.552 118 I N -0.149 120.614 120.570 0.322 0.000 2.562 118 I HA 0.605 4.774 4.170 -0.001 0.000 0.301 118 I C -0.413 175.732 176.117 0.047 0.000 1.003 118 I CA -1.251 60.183 61.300 0.222 0.000 1.127 118 I CB 1.736 39.810 38.000 0.124 0.000 1.304 118 I HN 0.444 nan 8.210 nan 0.000 0.446 119 R N 2.525 122.910 120.500 -0.192 0.000 2.522 119 R HA 0.160 4.500 4.340 -0.001 0.000 0.284 119 R C 0.272 176.433 176.300 -0.232 0.000 1.032 119 R CA 0.086 55.858 56.100 -0.546 0.000 1.049 119 R CB 0.579 30.635 30.300 -0.407 0.000 0.956 119 R HN 0.784 nan 8.270 nan 0.000 0.422 120 S N 1.039 116.612 115.700 -0.211 0.000 3.073 120 S HA 0.331 4.800 4.470 -0.001 0.000 0.252 120 S C -0.190 174.414 174.600 0.007 0.000 0.953 120 S CA 0.237 58.418 58.200 -0.032 0.000 1.105 120 S CB 0.273 63.545 63.200 0.120 0.000 1.070 120 S HN 1.037 nan 8.310 nan 0.000 0.574 121 G N 1.199 109.968 108.800 -0.051 0.000 2.315 121 G HA2 0.213 4.172 3.960 -0.001 0.000 0.296 121 G HA3 0.213 4.172 3.960 -0.001 0.000 0.296 121 G C -1.793 173.102 174.900 -0.009 0.000 1.289 121 G CA -0.300 44.793 45.100 -0.012 0.000 0.996 121 G HN 0.850 nan 8.290 nan 0.000 0.487 122 I N -1.009 119.579 120.570 0.030 0.000 2.787 122 I HA 0.607 4.776 4.170 -0.001 0.000 0.294 122 I C -1.267 174.890 176.117 0.067 0.000 1.365 122 I CA -1.053 60.272 61.300 0.042 0.000 1.029 122 I CB 2.134 40.147 38.000 0.020 0.000 1.313 122 I HN 0.626 nan 8.210 nan 0.000 0.431 123 V N 6.258 126.222 119.914 0.083 0.000 2.443 123 V HA 0.446 4.566 4.120 -0.001 0.000 0.293 123 V C -0.247 175.884 176.094 0.061 0.000 1.021 123 V CA -0.546 61.803 62.300 0.081 0.000 0.848 123 V CB 1.451 33.339 31.823 0.108 0.000 0.998 123 V HN 0.723 nan 8.190 nan 0.000 0.424 124 E N 2.639 122.866 120.200 0.046 0.000 2.292 124 E HA 0.451 4.801 4.350 -0.001 0.000 0.258 124 E C 0.147 176.765 176.600 0.031 0.000 1.115 124 E CA -0.530 55.891 56.400 0.036 0.000 0.929 124 E CB 0.489 30.206 29.700 0.027 0.000 1.161 124 E HN 0.765 nan 8.360 nan 0.000 0.453 125 N N -0.683 118.032 118.700 0.025 0.000 2.776 125 N HA -0.211 4.529 4.740 -0.001 0.000 0.250 125 N C -0.424 175.098 175.510 0.019 0.000 1.112 125 N CA 0.255 53.316 53.050 0.020 0.000 0.733 125 N CB -1.152 37.345 38.487 0.016 0.000 1.097 125 N HN 0.294 nan 8.380 nan 0.000 0.558 126 L N -0.639 120.599 121.223 0.025 0.000 2.578 126 L HA 0.300 4.640 4.340 -0.001 0.000 0.193 126 L C 0.537 177.420 176.870 0.021 0.000 1.422 126 L CA -0.418 54.436 54.840 0.023 0.000 2.947 126 L CB -0.140 41.938 42.059 0.031 0.000 2.780 126 L HN 0.029 nan 8.230 nan 0.000 1.031 127 D N 1.399 121.814 120.400 0.025 0.000 2.424 127 D HA -0.009 4.631 4.640 -0.001 0.000 0.244 127 D C -0.258 176.055 176.300 0.021 0.000 1.134 127 D CA 0.212 54.225 54.000 0.022 0.000 0.881 127 D CB 0.966 41.781 40.800 0.026 0.000 1.191 127 D HN 0.040 nan 8.370 nan 0.000 0.445 128 E N 0.849 121.059 120.200 0.017 0.000 2.498 128 E HA 0.246 4.595 4.350 -0.001 0.000 0.252 128 E C 1.301 177.911 176.600 0.018 0.000 1.025 128 E CA 0.327 56.736 56.400 0.015 0.000 0.938 128 E CB -0.158 29.549 29.700 0.012 0.000 0.947 128 E HN 0.687 nan 8.360 nan 0.000 0.478 129 G N 3.885 112.696 108.800 0.019 0.000 2.166 129 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.260 129 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.260 129 G C 0.152 175.067 174.900 0.025 0.000 0.986 129 G CA 0.522 45.634 45.100 0.020 0.000 0.683 129 G HN 0.732 nan 8.290 nan 0.000 0.527 130 D N 0.194 120.612 120.400 0.030 0.000 2.517 130 D HA 0.417 5.057 4.640 -0.001 0.000 0.263 130 D C -2.273 174.055 176.300 0.046 0.000 1.233 130 D CA -1.466 52.557 54.000 0.037 0.000 0.849 130 D CB 1.349 42.169 40.800 0.034 0.000 1.261 130 D HN 0.157 nan 8.370 nan 0.000 0.516 131 P HA 0.124 nan 4.420 nan 0.000 0.272 131 P C -0.123 177.224 177.300 0.077 0.000 1.240 131 P CA -0.226 62.908 63.100 0.057 0.000 0.791 131 P CB 0.789 32.519 31.700 0.050 0.000 0.978 132 E N 1.242 121.495 120.200 0.089 0.000 2.259 132 E HA 0.206 4.556 4.350 -0.001 0.000 0.281 132 E C -0.063 176.610 176.600 0.123 0.000 1.037 132 E CA -0.300 56.174 56.400 0.123 0.000 0.854 132 E CB 0.391 30.173 29.700 0.136 0.000 1.051 132 E HN 0.262 nan 8.360 nan 0.000 0.409 133 I N 4.559 125.219 120.570 0.149 0.000 2.325 133 I HA 0.182 4.352 4.170 -0.001 0.000 0.291 133 I C 0.554 176.723 176.117 0.086 0.000 1.019 133 I CA -0.738 60.613 61.300 0.086 0.000 1.302 133 I CB 0.411 38.475 38.000 0.107 0.000 1.401 133 I HN 0.248 nan 8.210 nan 0.000 0.485 134 I N 6.736 127.304 120.570 -0.004 0.000 2.474 134 I HA 0.249 4.419 4.170 -0.001 0.000 0.287 134 I C -0.068 175.931 176.117 -0.198 0.000 1.048 134 I CA -0.098 61.237 61.300 0.058 0.000 1.383 134 I CB 0.217 38.333 38.000 0.194 0.000 1.412 134 I HN 0.244 nan 8.210 nan 0.000 0.531 135 F N 5.932 125.827 119.950 -0.091 0.000 2.522 135 F HA 0.485 5.011 4.527 -0.001 0.000 0.324 135 F C -0.260 175.592 175.800 0.087 0.000 1.077 135 F CA -0.672 57.232 58.000 -0.160 0.000 0.944 135 F CB 1.785 40.288 39.000 -0.827 0.000 1.175 135 F HN 0.322 nan 8.300 nan 0.000 0.468 136 Y N 0.956 121.318 120.300 0.104 0.000 2.492 136 Y HA 0.657 5.207 4.550 -0.000 0.000 0.346 136 Y C -0.710 174.986 175.900 -0.340 0.000 0.997 136 Y CA -0.568 57.388 58.100 -0.241 0.000 1.025 136 Y CB 2.181 40.426 38.460 -0.359 0.000 1.263 136 Y HN 0.677 nan 8.280 nan 0.000 0.454 137 T N 3.854 117.573 114.554 -1.392 0.000 2.739 137 T HA 0.482 4.831 4.350 -0.001 0.000 0.303 137 T C -1.730 172.176 174.700 -1.323 0.000 1.389 137 T CA -0.880 60.389 62.100 -1.385 0.000 1.001 137 T CB 1.355 69.389 68.868 -1.390 0.000 1.436 137 T HN 0.652 nan 8.240 nan 0.000 0.500 138 K N 1.488 121.390 120.400 -0.829 0.000 2.166 138 K HA 0.534 4.854 4.320 -0.001 0.000 0.245 138 K C -0.195 176.189 176.600 -0.359 0.000 0.967 138 K CA -0.984 55.008 56.287 -0.493 0.000 0.863 138 K CB 1.394 33.717 32.500 -0.296 0.000 1.107 138 K HN 0.410 nan 8.250 nan 0.000 0.436 139 K N 1.113 121.368 120.400 -0.241 0.000 2.286 139 K HA 0.088 4.407 4.320 -0.001 0.000 0.256 139 K C 0.134 176.641 176.600 -0.155 0.000 0.999 139 K CA -0.128 56.050 56.287 -0.181 0.000 0.908 139 K CB 0.285 32.706 32.500 -0.131 0.000 0.981 139 K HN 0.339 nan 8.250 nan 0.000 0.500 140 L N 1.887 123.030 121.223 -0.133 0.000 2.485 140 L HA 0.033 4.373 4.340 -0.001 0.000 0.275 140 L C 0.665 177.477 176.870 -0.098 0.000 1.207 140 L CA 0.215 54.990 54.840 -0.109 0.000 0.855 140 L CB 0.223 42.222 42.059 -0.099 0.000 1.114 140 L HN 0.707 nan 8.230 nan 0.000 0.485 141 R N 0.000 120.451 120.500 -0.081 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.059 56.100 -0.067 0.000 0.921 141 R CB 0.000 30.264 30.300 -0.061 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535