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 2q7d_1_B DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHMQTF LKGKRVGYWL SEKKIKKLNF QAFAELCRKR GMEVVQLNLS DATA SEQUENCE RPIEEQGPLD VIIHKLTDVI LEADQNDSQS LELVHRFQEY IDAHPETIVL DATA SEQUENCE DPLPAIRTLL DRSKSYELIR KIEAYMEDDR ICSPPFMELT SLXXXXTMRL DATA SEQUENCE LEKNGLTFPF ICKTRVAHGX NSHEMAIVFN QEGLNAIQPP CVVQNFINHN DATA SEQUENCE AVLYKVFVVG ESYTVVQRPS LKNFSAGTSD RESIFFNSHN VSKPESSSVL DATA SEQUENCE TELDKIEGVF ERPSDEVIRE LSRALRQALG VSLFGIDIII NNQTGQHAVI DATA SEQUENCE DINAFPGYEG VSEFFTDLLN HIATVLQGQS TAMAATGDVA L 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.081 175.328 -0.412 0.000 0.993 -5 H CA 0.000 55.895 56.048 -0.255 0.000 1.023 -5 H CB 0.000 29.664 29.762 -0.163 0.000 1.292 -4 H N 0.739 119.833 119.070 0.040 0.000 2.575 -4 H HA 0.106 4.662 4.556 0.000 0.000 0.267 -4 H C 0.188 175.326 175.328 -0.317 0.000 0.966 -4 H CA 0.351 56.355 56.048 -0.072 0.000 1.165 -4 H CB 1.053 30.781 29.762 -0.058 0.000 1.433 -4 H HN 0.416 nan 8.280 nan 0.000 0.544 -3 H N 0.827 119.763 119.070 -0.222 0.000 2.458 -3 H HA 0.291 4.847 4.556 -0.000 0.000 0.330 -3 H C 0.102 175.030 175.328 -0.667 0.000 1.111 -3 H CA -0.116 55.752 56.048 -0.299 0.000 1.245 -3 H CB 1.467 31.126 29.762 -0.171 0.000 1.456 -3 H HN 0.294 nan 8.280 nan 0.000 0.488 -2 H N 1.381 120.347 119.070 -0.174 0.000 2.855 -2 H HA 0.290 4.846 4.556 -0.000 0.000 0.363 -2 H C -0.264 174.790 175.328 -0.456 0.000 1.185 -2 H CA -0.679 55.258 56.048 -0.185 0.000 1.174 -2 H CB 2.330 32.069 29.762 -0.039 0.000 1.857 -2 H HN 0.697 nan 8.280 nan 0.000 0.565 -1 H N 1.071 120.283 119.070 0.236 0.000 2.538 -1 H HA 0.061 4.617 4.556 -0.000 0.000 0.239 -1 H C -0.528 174.930 175.328 0.216 0.000 1.401 -1 H CA -0.174 55.979 56.048 0.175 0.000 1.499 -1 H CB 0.351 30.173 29.762 0.099 0.000 1.624 -1 H HN 0.613 nan 8.280 nan 0.000 0.524 0 H N 2.024 121.195 119.070 0.167 0.000 2.591 0 H HA 0.172 4.728 4.556 -0.000 0.000 0.302 0 H C 0.920 176.343 175.328 0.158 0.000 1.163 0 H CA -0.157 55.971 56.048 0.133 0.000 1.049 0 H CB 0.414 30.228 29.762 0.086 0.000 1.543 0 H HN 0.342 nan 8.280 nan 0.000 0.523 1 M N -0.321 119.388 119.600 0.183 0.000 2.428 1 M HA 0.075 4.555 4.480 -0.000 0.000 0.239 1 M C 1.619 178.038 176.300 0.199 0.000 1.121 1 M CA 0.447 55.889 55.300 0.236 0.000 1.019 1 M CB 0.123 32.816 32.600 0.156 0.000 1.485 1 M HN 0.375 nan 8.290 nan 0.000 0.484 2 Q N -0.557 119.272 119.800 0.048 0.000 2.449 2 Q HA -0.148 4.192 4.340 -0.000 0.000 0.214 2 Q C 1.897 177.865 176.000 -0.054 0.000 0.986 2 Q CA 1.725 57.513 55.803 -0.025 0.000 0.893 2 Q CB -0.085 28.588 28.738 -0.108 0.000 0.940 2 Q HN 0.467 nan 8.270 nan 0.000 0.477 3 T N -1.427 113.094 114.554 -0.055 0.000 2.821 3 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 3 T C 0.923 175.569 174.700 -0.091 0.000 1.046 3 T CA 0.814 62.849 62.100 -0.108 0.000 1.139 3 T CB -0.214 68.562 68.868 -0.153 0.000 0.871 3 T HN 0.375 nan 8.240 nan 0.000 0.454 4 F N 0.886 120.811 119.950 -0.040 0.000 2.664 4 F HA 0.176 4.703 4.527 0.000 0.000 0.297 4 F C 1.800 177.583 175.800 -0.027 0.000 1.164 4 F CA 0.488 58.474 58.000 -0.024 0.000 1.472 4 F CB -0.204 38.788 39.000 -0.012 0.000 1.108 4 F HN 0.219 nan 8.300 nan 0.000 0.596 5 L N -1.213 120.064 121.223 0.089 0.000 2.253 5 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 5 L C 1.313 178.184 176.870 0.001 0.000 1.078 5 L CA 0.236 55.100 54.840 0.039 0.000 0.805 5 L CB -0.280 41.780 42.059 0.001 0.000 0.963 5 L HN -0.255 nan 8.230 nan 0.000 0.459 6 K N 1.292 121.676 120.400 -0.026 0.000 2.491 6 K HA 0.030 4.350 4.320 -0.000 0.000 0.279 6 K C 1.004 177.589 176.600 -0.025 0.000 1.026 6 K CA 1.066 57.331 56.287 -0.037 0.000 1.070 6 K CB 0.367 32.834 32.500 -0.054 0.000 0.887 6 K HN 0.368 nan 8.250 nan 0.000 0.481 7 G N 2.935 111.723 108.800 -0.020 0.000 2.179 7 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 7 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 7 G C 0.124 175.027 174.900 0.005 0.000 0.977 7 G CA 0.165 45.259 45.100 -0.010 0.000 0.641 7 G HN 0.468 nan 8.290 nan 0.000 0.533 8 K N 0.584 120.991 120.400 0.013 0.000 2.154 8 K HA 0.511 4.831 4.320 -0.000 0.000 0.264 8 K C 0.707 177.326 176.600 0.032 0.000 1.008 8 K CA -0.293 56.013 56.287 0.032 0.000 0.937 8 K CB 0.653 33.181 32.500 0.047 0.000 1.002 8 K HN 0.436 nan 8.250 nan 0.000 0.469 9 R N 0.913 121.441 120.500 0.047 0.000 2.343 9 R HA 0.405 4.745 4.340 -0.000 0.000 0.320 9 R C -0.682 175.671 176.300 0.088 0.000 0.956 9 R CA -0.825 55.308 56.100 0.055 0.000 0.836 9 R CB 1.267 31.595 30.300 0.046 0.000 1.151 9 R HN 0.181 nan 8.270 nan 0.000 0.450 10 V N 1.870 121.852 119.914 0.114 0.000 2.417 10 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 10 V C 0.613 176.847 176.094 0.234 0.000 1.024 10 V CA -0.870 61.539 62.300 0.182 0.000 0.861 10 V CB 1.702 33.652 31.823 0.212 0.000 0.985 10 V HN 0.932 nan 8.190 nan 0.000 0.436 11 G N 3.597 112.542 108.800 0.242 0.000 2.371 11 G HA2 0.676 4.636 3.960 -0.000 0.000 0.326 11 G HA3 0.676 4.636 3.960 -0.000 0.000 0.326 11 G C -1.228 173.905 174.900 0.389 0.000 1.127 11 G CA -0.434 44.805 45.100 0.232 0.000 0.885 11 G HN 0.871 nan 8.290 nan 0.000 0.477 12 Y N -0.995 119.458 120.300 0.256 0.000 2.524 12 Y HA 0.748 5.298 4.550 -0.000 0.000 0.347 12 Y C -1.608 174.446 175.900 0.256 0.000 1.005 12 Y CA -2.719 55.545 58.100 0.274 0.000 1.025 12 Y CB 1.775 40.404 38.460 0.281 0.000 1.275 12 Y HN 0.554 nan 8.280 nan 0.000 0.460 13 W N 5.916 127.328 121.300 0.188 0.000 2.647 13 W HA 0.801 5.461 4.660 0.000 0.000 0.328 13 W C -2.461 174.088 176.519 0.051 0.000 1.018 13 W CA -0.749 56.624 57.345 0.046 0.000 1.245 13 W CB 1.450 30.895 29.460 -0.025 0.000 1.356 13 W HN 0.694 nan 8.180 nan 0.000 0.443 14 L N 4.900 125.792 121.223 -0.552 0.000 2.424 14 L HA 0.487 4.827 4.340 -0.000 0.000 0.258 14 L C 0.469 176.766 176.870 -0.955 0.000 0.995 14 L CA -1.177 53.316 54.840 -0.578 0.000 0.821 14 L CB 2.326 44.107 42.059 -0.464 0.000 1.383 14 L HN 0.471 nan 8.230 nan 0.000 0.410 15 S N -0.427 114.875 115.700 -0.663 0.000 2.584 15 S HA 0.110 4.580 4.470 -0.000 0.000 0.270 15 S C 0.791 175.200 174.600 -0.318 0.000 1.346 15 S CA -0.525 57.393 58.200 -0.471 0.000 1.018 15 S CB 1.082 64.177 63.200 -0.175 0.000 0.899 15 S HN 0.626 nan 8.310 nan 0.000 0.542 16 E N 1.493 121.559 120.200 -0.222 0.000 2.085 16 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 16 E C 1.834 178.380 176.600 -0.091 0.000 0.994 16 E CA 1.378 57.702 56.400 -0.128 0.000 0.801 16 E CB -0.425 29.227 29.700 -0.080 0.000 0.743 16 E HN 0.841 nan 8.360 nan 0.000 0.453 17 K N 1.045 121.397 120.400 -0.081 0.000 2.020 17 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 17 K C 2.212 178.766 176.600 -0.076 0.000 1.050 17 K CA 1.899 58.152 56.287 -0.057 0.000 0.929 17 K CB -0.066 32.412 32.500 -0.036 0.000 0.714 17 K HN -0.083 nan 8.250 nan 0.000 0.443 18 K N 0.520 120.844 120.400 -0.125 0.000 2.097 18 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 18 K C 2.083 178.596 176.600 -0.145 0.000 1.050 18 K CA 1.214 57.400 56.287 -0.170 0.000 0.938 18 K CB -0.058 32.275 32.500 -0.278 0.000 0.718 18 K HN 0.158 nan 8.250 nan 0.000 0.442 19 I N 1.208 121.696 120.570 -0.135 0.000 2.194 19 I HA -0.350 3.820 4.170 -0.000 0.000 0.246 19 I C 2.520 178.670 176.117 0.055 0.000 1.093 19 I CA 1.424 62.712 61.300 -0.019 0.000 1.355 19 I CB -0.233 37.772 38.000 0.007 0.000 1.046 19 I HN 0.230 nan 8.210 nan 0.000 0.413 20 K N 0.975 121.382 120.400 0.011 0.000 2.025 20 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 20 K C 2.253 178.868 176.600 0.024 0.000 1.049 20 K CA 1.255 57.557 56.287 0.025 0.000 0.933 20 K CB 0.065 32.566 32.500 0.003 0.000 0.714 20 K HN 0.074 nan 8.250 nan 0.000 0.438 21 K N 0.389 120.784 120.400 -0.009 0.000 2.057 21 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 21 K C 1.868 178.458 176.600 -0.017 0.000 1.049 21 K CA 0.893 57.163 56.287 -0.028 0.000 0.931 21 K CB -0.127 32.338 32.500 -0.058 0.000 0.714 21 K HN 0.154 nan 8.250 nan 0.000 0.440 22 L N 1.260 122.498 121.223 0.025 0.000 2.552 22 L HA -0.020 4.320 4.340 -0.000 0.000 0.227 22 L C 0.327 177.370 176.870 0.289 0.000 1.146 22 L CA 0.564 55.476 54.840 0.119 0.000 0.858 22 L CB -1.522 40.679 42.059 0.237 0.000 0.969 22 L HN 0.288 nan 8.230 nan 0.000 0.451 23 N N -1.423 117.410 118.700 0.221 0.000 2.725 23 N HA -0.329 4.411 4.740 -0.000 0.000 0.251 23 N C 0.874 176.603 175.510 0.365 0.000 1.031 23 N CA 0.307 53.517 53.050 0.267 0.000 0.720 23 N CB -1.536 37.099 38.487 0.247 0.000 0.930 23 N HN 0.261 nan 8.380 nan 0.000 0.543 24 F N 0.519 120.547 119.950 0.130 0.000 2.365 24 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 24 F C 2.121 177.883 175.800 -0.065 0.000 1.090 24 F CA 1.395 59.415 58.000 0.034 0.000 1.408 24 F CB 0.062 39.014 39.000 -0.081 0.000 1.060 24 F HN 0.380 nan 8.300 nan 0.000 0.534 25 Q N -0.258 119.586 119.800 0.073 0.000 2.152 25 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 25 Q C 2.414 178.338 176.000 -0.126 0.000 0.985 25 Q CA 1.848 57.650 55.803 -0.002 0.000 0.863 25 Q CB -0.453 28.318 28.738 0.054 0.000 0.904 25 Q HN 0.498 nan 8.270 nan 0.000 0.422 26 A N -0.229 122.528 122.820 -0.105 0.000 1.968 26 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 26 A C 1.774 179.027 177.584 -0.552 0.000 1.169 26 A CA 0.685 52.628 52.037 -0.157 0.000 0.638 26 A CB -0.561 18.526 19.000 0.143 0.000 0.812 26 A HN 0.437 nan 8.150 nan 0.000 0.446 27 F N 1.099 120.350 119.950 -1.165 0.000 2.134 27 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 27 F C 2.520 177.796 175.800 -0.873 0.000 1.097 27 F CA 1.028 58.148 58.000 -1.467 0.000 1.264 27 F CB -0.452 37.424 39.000 -1.874 0.000 1.001 27 F HN 0.247 nan 8.300 nan 0.000 0.479 28 A N -0.154 122.234 122.820 -0.719 0.000 1.908 28 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 28 A C 2.072 179.424 177.584 -0.387 0.000 1.181 28 A CA 1.942 53.709 52.037 -0.451 0.000 0.627 28 A CB -0.981 17.922 19.000 -0.161 0.000 0.818 28 A HN 0.464 nan 8.150 nan 0.000 0.445 29 E N -0.184 119.815 120.200 -0.335 0.000 2.085 29 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 29 E C 1.762 178.181 176.600 -0.301 0.000 0.994 29 E CA 1.401 57.654 56.400 -0.245 0.000 0.801 29 E CB -0.471 29.127 29.700 -0.169 0.000 0.743 29 E HN 0.421 nan 8.360 nan 0.000 0.453 30 L N -0.056 120.899 121.223 -0.446 0.000 2.046 30 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 30 L C 2.260 178.855 176.870 -0.458 0.000 1.077 30 L CA 1.803 56.379 54.840 -0.440 0.000 0.747 30 L CB -0.748 40.979 42.059 -0.554 0.000 0.896 30 L HN 0.319 nan 8.230 nan 0.000 0.432 31 C N -0.423 118.500 119.300 -0.628 0.000 2.432 31 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 31 C C 2.766 177.605 174.990 -0.251 0.000 1.249 31 C CA 0.875 59.623 59.018 -0.451 0.000 1.725 31 C CB -1.087 26.374 27.740 -0.464 0.000 2.028 31 C HN 0.509 nan 8.230 nan 0.000 0.477 32 R N 0.916 121.285 120.500 -0.219 0.000 2.091 32 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 32 R C 2.187 178.416 176.300 -0.118 0.000 1.136 32 R CA 1.460 57.481 56.100 -0.133 0.000 0.959 32 R CB -0.352 29.885 30.300 -0.105 0.000 0.856 32 R HN 0.438 nan 8.270 nan 0.000 0.437 33 K N 0.563 120.880 120.400 -0.139 0.000 2.152 33 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 33 K C 1.617 178.157 176.600 -0.101 0.000 1.048 33 K CA 1.193 57.414 56.287 -0.109 0.000 0.933 33 K CB 0.198 32.629 32.500 -0.115 0.000 0.721 33 K HN -0.061 nan 8.250 nan 0.000 0.447 34 R N -0.868 119.557 120.500 -0.125 0.000 2.320 34 R HA 0.140 4.480 4.340 -0.000 0.000 0.211 34 R C 0.796 177.046 176.300 -0.082 0.000 0.931 34 R CA 0.782 56.820 56.100 -0.104 0.000 1.071 34 R CB 0.172 30.398 30.300 -0.123 0.000 1.025 34 R HN 0.463 nan 8.270 nan 0.000 0.495 35 G N 0.972 109.726 108.800 -0.076 0.000 2.141 35 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 35 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 35 G C 0.211 175.082 174.900 -0.049 0.000 0.982 35 G CA 0.109 45.175 45.100 -0.056 0.000 0.662 35 G HN 0.215 nan 8.290 nan 0.000 0.527 36 M N 0.363 119.925 119.600 -0.063 0.000 2.288 36 M HA 0.489 4.969 4.480 -0.000 0.000 0.334 36 M C 0.410 176.689 176.300 -0.034 0.000 1.150 36 M CA -0.112 55.161 55.300 -0.044 0.000 1.118 36 M CB 0.889 33.454 32.600 -0.058 0.000 1.501 36 M HN 0.172 nan 8.290 nan 0.000 0.462 37 E N 0.879 121.075 120.200 -0.007 0.000 2.231 37 E HA 0.516 4.866 4.350 -0.000 0.000 0.277 37 E C -1.260 175.360 176.600 0.034 0.000 0.999 37 E CA -0.646 55.758 56.400 0.007 0.000 0.827 37 E CB 1.989 31.697 29.700 0.013 0.000 1.101 37 E HN 0.326 nan 8.360 nan 0.000 0.393 38 V N 2.864 122.808 119.914 0.051 0.000 2.604 38 V HA 0.423 4.543 4.120 -0.000 0.000 0.305 38 V C -0.793 175.373 176.094 0.121 0.000 1.043 38 V CA -0.815 61.558 62.300 0.122 0.000 0.888 38 V CB 1.948 33.852 31.823 0.136 0.000 0.995 38 V HN 0.422 nan 8.190 nan 0.000 0.429 39 V N 4.704 124.698 119.914 0.133 0.000 2.638 39 V HA 0.507 4.627 4.120 -0.000 0.000 0.306 39 V C -0.418 175.591 176.094 -0.142 0.000 1.052 39 V CA -0.391 61.924 62.300 0.024 0.000 0.885 39 V CB 1.839 33.661 31.823 -0.000 0.000 0.999 39 V HN 1.022 nan 8.190 nan 0.000 0.424 40 Q N 5.472 125.085 119.800 -0.311 0.000 2.307 40 Q HA 0.448 4.788 4.340 -0.000 0.000 0.259 40 Q C -0.965 174.838 176.000 -0.328 0.000 0.998 40 Q CA -0.363 55.008 55.803 -0.720 0.000 0.923 40 Q CB 0.917 29.352 28.738 -0.505 0.000 1.196 40 Q HN 0.809 nan 8.270 nan 0.000 0.416 41 L N 3.961 125.040 121.223 -0.240 0.000 2.367 41 L HA 0.188 4.528 4.340 -0.000 0.000 0.275 41 L C 0.314 177.250 176.870 0.110 0.000 1.129 41 L CA -0.370 54.470 54.840 0.001 0.000 0.839 41 L CB 0.446 42.586 42.059 0.135 0.000 1.133 41 L HN 0.600 nan 8.230 nan 0.000 0.453 42 N N 3.240 121.983 118.700 0.072 0.000 2.485 42 N HA 0.143 4.883 4.740 -0.000 0.000 0.243 42 N C 0.215 175.789 175.510 0.105 0.000 0.987 42 N CA -0.390 52.724 53.050 0.108 0.000 0.940 42 N CB 1.292 39.807 38.487 0.046 0.000 1.122 42 N HN 0.429 nan 8.380 nan 0.000 0.509 43 L N 2.466 123.778 121.223 0.148 0.000 2.554 43 L HA 0.097 4.437 4.340 -0.000 0.000 0.226 43 L C 1.824 178.709 176.870 0.023 0.000 1.137 43 L CA 0.811 55.669 54.840 0.031 0.000 0.863 43 L CB -0.793 41.168 42.059 -0.164 0.000 0.985 43 L HN 0.675 nan 8.230 nan 0.000 0.451 44 S N -1.998 113.732 115.700 0.051 0.000 2.575 44 S HA 0.141 4.611 4.470 -0.000 0.000 0.215 44 S C 0.970 175.590 174.600 0.034 0.000 0.966 44 S CA -0.387 57.836 58.200 0.040 0.000 0.911 44 S CB 0.168 63.398 63.200 0.049 0.000 0.780 44 S HN 0.302 nan 8.310 nan 0.000 0.514 45 R N 1.399 121.917 120.500 0.030 0.000 2.778 45 R HA 0.556 4.896 4.340 -0.000 0.000 0.277 45 R C -3.170 173.138 176.300 0.013 0.000 0.977 45 R CA -2.285 53.828 56.100 0.021 0.000 0.950 45 R CB 0.949 31.259 30.300 0.017 0.000 1.165 45 R HN 0.011 nan 8.270 nan 0.000 0.474 46 P HA -0.027 nan 4.420 nan 0.000 0.262 46 P C -0.047 177.242 177.300 -0.019 0.000 1.182 46 P CA 0.570 63.681 63.100 0.018 0.000 0.761 46 P CB 0.406 32.125 31.700 0.031 0.000 0.795 47 I N 1.998 122.533 120.570 -0.058 0.000 2.584 47 I HA -0.139 4.031 4.170 -0.000 0.000 0.255 47 I C 2.209 178.186 176.117 -0.232 0.000 1.145 47 I CA 0.890 62.045 61.300 -0.242 0.000 1.462 47 I CB -0.292 37.395 38.000 -0.522 0.000 1.102 47 I HN 0.337 nan 8.210 nan 0.000 0.433 48 E N 1.877 122.103 120.200 0.044 0.000 2.097 48 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 48 E C 1.865 178.510 176.600 0.075 0.000 1.000 48 E CA 1.704 58.231 56.400 0.212 0.000 0.804 48 E CB -0.068 29.779 29.700 0.244 0.000 0.740 48 E HN 0.484 nan 8.360 nan 0.000 0.454 49 E N -0.325 119.894 120.200 0.032 0.000 2.338 49 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 49 E C 1.945 178.538 176.600 -0.011 0.000 1.007 49 E CA 0.805 57.214 56.400 0.015 0.000 0.849 49 E CB -0.055 29.654 29.700 0.015 0.000 0.774 49 E HN 0.464 nan 8.360 nan 0.000 0.506 50 Q N 0.439 120.209 119.800 -0.050 0.000 2.398 50 Q HA 0.079 4.419 4.340 -0.000 0.000 0.204 50 Q C 1.195 177.155 176.000 -0.066 0.000 0.932 50 Q CA 0.330 56.093 55.803 -0.065 0.000 0.916 50 Q CB 0.529 29.209 28.738 -0.097 0.000 1.024 50 Q HN 0.132 nan 8.270 nan 0.000 0.504 51 G N 1.978 110.737 108.800 -0.068 0.000 2.508 51 G HA2 0.279 4.239 3.960 -0.000 0.000 0.278 51 G HA3 0.279 4.239 3.960 -0.000 0.000 0.278 51 G C -2.255 172.646 174.900 0.003 0.000 1.389 51 G CA -0.873 44.212 45.100 -0.026 0.000 1.050 51 G HN -0.012 nan 8.290 nan 0.000 0.522 52 P HA 0.365 nan 4.420 nan 0.000 0.274 52 P C -0.984 176.328 177.300 0.021 0.000 1.246 52 P CA -0.150 62.952 63.100 0.004 0.000 0.795 52 P CB 1.153 32.857 31.700 0.007 0.000 1.006 53 L N 1.307 122.552 121.223 0.037 0.000 2.438 53 L HA 0.300 4.640 4.340 -0.000 0.000 0.270 53 L C 0.827 177.742 176.870 0.076 0.000 0.972 53 L CA -0.488 54.393 54.840 0.068 0.000 0.831 53 L CB 2.202 44.316 42.059 0.092 0.000 1.273 53 L HN 0.228 nan 8.230 nan 0.000 0.405 54 D N 1.285 121.732 120.400 0.079 0.000 2.271 54 D HA 0.090 4.730 4.640 -0.000 0.000 0.206 54 D C 0.194 176.552 176.300 0.096 0.000 0.967 54 D CA 1.139 55.186 54.000 0.079 0.000 0.867 54 D CB 1.125 41.968 40.800 0.071 0.000 0.960 54 D HN 0.139 nan 8.370 nan 0.000 0.509 55 V N 1.153 121.141 119.914 0.123 0.000 2.888 55 V HA 0.393 4.513 4.120 -0.000 0.000 0.309 55 V C -0.579 175.640 176.094 0.207 0.000 1.114 55 V CA -0.782 61.610 62.300 0.152 0.000 0.940 55 V CB 3.046 34.955 31.823 0.143 0.000 1.021 55 V HN -0.133 nan 8.190 nan 0.000 0.426 56 I N 4.421 125.145 120.570 0.256 0.000 2.436 56 I HA 0.536 4.706 4.170 -0.000 0.000 0.289 56 I C -0.880 175.478 176.117 0.403 0.000 1.010 56 I CA -0.425 61.084 61.300 0.347 0.000 1.098 56 I CB 2.020 40.258 38.000 0.397 0.000 1.266 56 I HN 0.432 nan 8.210 nan 0.000 0.434 57 I N 6.204 127.035 120.570 0.434 0.000 2.377 57 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 57 I C -0.543 175.861 176.117 0.479 0.000 0.987 57 I CA -0.408 61.135 61.300 0.406 0.000 1.185 57 I CB 1.267 39.512 38.000 0.409 0.000 1.341 57 I HN 0.681 nan 8.210 nan 0.000 0.455 58 H N 3.490 122.799 119.070 0.398 0.000 3.008 58 H HA 0.558 5.114 4.556 -0.000 0.000 0.354 58 H C -1.332 174.212 175.328 0.359 0.000 1.252 58 H CA -1.266 54.989 56.048 0.346 0.000 1.117 58 H CB 1.562 31.448 29.762 0.206 0.000 1.857 58 H HN 0.370 nan 8.280 nan 0.000 0.547 59 K N 2.534 123.106 120.400 0.288 0.000 2.687 59 K HA 0.288 4.608 4.320 -0.000 0.000 0.197 59 K C -0.571 176.252 176.600 0.371 0.000 1.049 59 K CA -0.341 56.070 56.287 0.207 0.000 1.030 59 K CB 0.353 32.768 32.500 -0.142 0.000 1.261 59 K HN 0.746 nan 8.250 nan 0.000 0.565 60 L N 1.867 123.340 121.223 0.416 0.000 2.599 60 L HA -0.012 4.328 4.340 -0.000 0.000 0.230 60 L C 1.573 178.439 176.870 -0.008 0.000 1.141 60 L CA 0.274 55.101 54.840 -0.021 0.000 0.877 60 L CB -0.063 41.732 42.059 -0.440 0.000 1.009 60 L HN 0.614 nan 8.230 nan 0.000 0.447 61 T N -0.075 114.522 114.554 0.072 0.000 2.624 61 T HA -0.323 4.027 4.350 -0.000 0.000 0.266 61 T C 1.329 176.049 174.700 0.034 0.000 1.050 61 T CA 2.343 64.452 62.100 0.014 0.000 1.163 61 T CB -0.198 68.610 68.868 -0.100 0.000 0.861 61 T HN 0.376 nan 8.240 nan 0.000 0.443 62 D N -0.247 120.207 120.400 0.090 0.000 2.224 62 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 62 D C 2.094 178.426 176.300 0.054 0.000 0.965 62 D CA 0.267 54.342 54.000 0.126 0.000 0.852 62 D CB -0.073 40.846 40.800 0.199 0.000 0.947 62 D HN 0.195 nan 8.370 nan 0.000 0.494 63 V N 0.502 120.409 119.914 -0.011 0.000 2.358 63 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 63 V C 2.281 178.323 176.094 -0.087 0.000 1.047 63 V CA 1.054 63.298 62.300 -0.093 0.000 1.035 63 V CB -0.314 31.334 31.823 -0.291 0.000 0.658 63 V HN 0.256 nan 8.190 nan 0.000 0.452 64 I N -0.358 120.159 120.570 -0.088 0.000 2.226 64 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 64 I C 2.396 178.499 176.117 -0.023 0.000 1.100 64 I CA 1.374 62.638 61.300 -0.061 0.000 1.374 64 I CB -0.342 37.629 38.000 -0.049 0.000 1.057 64 I HN 0.316 nan 8.210 nan 0.000 0.413 65 L N 0.905 122.127 121.223 -0.001 0.000 2.046 65 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 65 L C 2.323 179.195 176.870 0.004 0.000 1.077 65 L CA 1.879 56.726 54.840 0.012 0.000 0.747 65 L CB -0.680 41.404 42.059 0.040 0.000 0.896 65 L HN 0.200 nan 8.230 nan 0.000 0.432 66 E N -0.360 119.843 120.200 0.004 0.000 2.110 66 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 66 E C 2.177 178.772 176.600 -0.008 0.000 0.988 66 E CA 1.098 57.499 56.400 0.001 0.000 0.804 66 E CB -0.315 29.387 29.700 0.004 0.000 0.745 66 E HN 0.660 nan 8.360 nan 0.000 0.458 67 A N 1.843 124.652 122.820 -0.018 0.000 1.902 67 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 67 A C 1.675 179.253 177.584 -0.010 0.000 1.181 67 A CA 1.783 53.810 52.037 -0.017 0.000 0.623 67 A CB -0.436 18.550 19.000 -0.024 0.000 0.818 67 A HN 0.089 nan 8.150 nan 0.000 0.443 68 D N -0.201 120.194 120.400 -0.009 0.000 2.228 68 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 68 D C 1.421 177.716 176.300 -0.007 0.000 0.988 68 D CA 1.012 55.007 54.000 -0.007 0.000 0.864 68 D CB -0.150 40.646 40.800 -0.007 0.000 0.928 68 D HN 0.388 nan 8.370 nan 0.000 0.469 69 Q N 0.232 120.028 119.800 -0.007 0.000 2.280 69 Q HA 0.078 4.418 4.340 -0.000 0.000 0.202 69 Q C 0.055 176.051 176.000 -0.007 0.000 0.903 69 Q CA -0.098 55.701 55.803 -0.007 0.000 0.948 69 Q CB 0.125 28.859 28.738 -0.005 0.000 1.058 69 Q HN 0.181 nan 8.270 nan 0.000 0.493 70 N N 1.160 119.856 118.700 -0.007 0.000 2.800 70 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 70 N C -0.608 174.897 175.510 -0.008 0.000 1.078 70 N CA 1.109 54.154 53.050 -0.008 0.000 0.804 70 N CB -1.206 37.276 38.487 -0.009 0.000 1.135 70 N HN 0.406 nan 8.380 nan 0.000 0.565 71 D N 0.211 120.607 120.400 -0.007 0.000 2.434 71 D HA 0.167 4.807 4.640 -0.000 0.000 0.252 71 D C 1.401 177.696 176.300 -0.008 0.000 1.185 71 D CA 0.746 54.742 54.000 -0.005 0.000 0.886 71 D CB 0.695 41.493 40.800 -0.002 0.000 1.148 71 D HN 0.276 nan 8.370 nan 0.000 0.483 72 S N 2.993 118.689 115.700 -0.007 0.000 2.368 72 S HA -0.288 4.182 4.470 -0.000 0.000 0.224 72 S C 1.813 176.409 174.600 -0.008 0.000 1.029 72 S CA 1.028 59.223 58.200 -0.010 0.000 0.988 72 S CB -0.394 62.800 63.200 -0.009 0.000 0.838 72 S HN 0.597 nan 8.310 nan 0.000 0.462 73 Q N 1.730 121.528 119.800 -0.003 0.000 2.014 73 Q HA -0.100 4.240 4.340 -0.000 0.000 0.207 73 Q C 2.312 178.305 176.000 -0.011 0.000 0.993 73 Q CA 2.391 58.194 55.803 -0.001 0.000 0.850 73 Q CB -0.749 27.993 28.738 0.007 0.000 0.916 73 Q HN 0.625 nan 8.270 nan 0.000 0.417 74 S N 0.152 115.841 115.700 -0.018 0.000 2.359 74 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 74 S C 1.875 176.453 174.600 -0.036 0.000 1.035 74 S CA 1.330 59.506 58.200 -0.040 0.000 1.018 74 S CB -0.453 62.727 63.200 -0.034 0.000 0.876 74 S HN 0.360 nan 8.310 nan 0.000 0.448 75 L N 1.341 122.555 121.223 -0.016 0.000 2.042 75 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 75 L C 2.810 179.696 176.870 0.027 0.000 1.076 75 L CA 1.645 56.485 54.840 0.001 0.000 0.749 75 L CB -0.495 41.560 42.059 -0.006 0.000 0.893 75 L HN 0.444 nan 8.230 nan 0.000 0.432 76 E N 0.171 120.379 120.200 0.015 0.000 2.038 76 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 76 E C 2.287 178.919 176.600 0.053 0.000 1.000 76 E CA 1.334 57.757 56.400 0.038 0.000 0.803 76 E CB -0.004 29.705 29.700 0.015 0.000 0.750 76 E HN 0.227 nan 8.360 nan 0.000 0.448 77 L N 0.669 121.888 121.223 -0.006 0.000 2.013 77 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 77 L C 2.558 179.396 176.870 -0.053 0.000 1.073 77 L CA 1.240 56.045 54.840 -0.059 0.000 0.753 77 L CB -0.975 40.990 42.059 -0.155 0.000 0.890 77 L HN 0.120 nan 8.230 nan 0.000 0.432 78 V N -1.092 118.791 119.914 -0.052 0.000 2.358 78 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 78 V C 2.552 178.694 176.094 0.080 0.000 1.047 78 V CA 1.814 64.100 62.300 -0.022 0.000 1.035 78 V CB -0.867 30.931 31.823 -0.041 0.000 0.658 78 V HN 0.592 nan 8.190 nan 0.000 0.452 79 H N 0.820 119.898 119.070 0.014 0.000 2.352 79 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 79 H C 2.572 177.930 175.328 0.050 0.000 1.097 79 H CA 2.290 58.355 56.048 0.028 0.000 1.311 79 H CB 0.119 29.888 29.762 0.012 0.000 1.377 79 H HN 0.308 nan 8.280 nan 0.000 0.504 80 R N -0.601 119.939 120.500 0.068 0.000 2.075 80 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 80 R C 2.385 178.711 176.300 0.043 0.000 1.126 80 R CA 1.456 57.583 56.100 0.044 0.000 0.963 80 R CB -0.464 29.886 30.300 0.083 0.000 0.858 80 R HN 0.256 nan 8.270 nan 0.000 0.435 81 F N 1.578 121.476 119.950 -0.086 0.000 2.102 81 F HA -0.212 4.314 4.527 -0.000 0.000 0.298 81 F C 2.501 178.280 175.800 -0.035 0.000 1.105 81 F CA 2.022 59.976 58.000 -0.078 0.000 1.239 81 F CB -0.386 38.511 39.000 -0.172 0.000 0.991 81 F HN 0.077 nan 8.300 nan 0.000 0.474 82 Q N 0.910 120.729 119.800 0.033 0.000 2.096 82 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 82 Q C 2.229 178.133 176.000 -0.161 0.000 0.982 82 Q CA 2.323 58.083 55.803 -0.072 0.000 0.850 82 Q CB -0.587 28.118 28.738 -0.056 0.000 0.901 82 Q HN 0.662 nan 8.270 nan 0.000 0.422 83 E N -1.514 118.555 120.200 -0.218 0.000 2.110 83 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 83 E C 1.787 178.324 176.600 -0.105 0.000 0.988 83 E CA 1.118 57.396 56.400 -0.202 0.000 0.804 83 E CB -0.367 29.181 29.700 -0.254 0.000 0.745 83 E HN 0.568 nan 8.360 nan 0.000 0.458 84 Y N 2.006 122.203 120.300 -0.172 0.000 2.114 84 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 84 Y C 2.246 178.097 175.900 -0.081 0.000 1.143 84 Y CA 2.320 60.363 58.100 -0.096 0.000 1.135 84 Y CB -0.305 38.050 38.460 -0.176 0.000 0.980 84 Y HN 0.209 nan 8.280 nan 0.000 0.499 85 I N -2.292 118.174 120.570 -0.173 0.000 2.394 85 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 85 I C 1.600 177.614 176.117 -0.171 0.000 1.136 85 I CA 1.803 62.989 61.300 -0.190 0.000 1.425 85 I CB -0.600 37.262 38.000 -0.231 0.000 1.079 85 I HN 0.062 nan 8.210 nan 0.000 0.425 86 D N 2.259 122.559 120.400 -0.167 0.000 2.117 86 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 86 D C 2.367 178.542 176.300 -0.209 0.000 0.987 86 D CA 1.939 55.849 54.000 -0.150 0.000 0.829 86 D CB -0.130 40.593 40.800 -0.127 0.000 0.961 86 D HN 0.531 nan 8.370 nan 0.000 0.460 87 A N -0.003 122.637 122.820 -0.299 0.000 2.172 87 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 87 A C 0.560 177.683 177.584 -0.767 0.000 1.154 87 A CA 0.922 52.671 52.037 -0.480 0.000 0.701 87 A CB -0.215 18.480 19.000 -0.508 0.000 0.789 87 A HN 0.281 nan 8.150 nan 0.000 0.465 88 H N -1.000 117.860 119.070 -0.351 0.000 2.379 88 H HA 0.174 4.730 4.556 0.000 0.000 0.229 88 H C -2.171 173.046 175.328 -0.185 0.000 1.423 88 H CA -1.310 54.551 56.048 -0.311 0.000 1.375 88 H CB 0.643 30.095 29.762 -0.516 0.000 1.592 88 H HN 0.320 nan 8.280 nan 0.000 0.507 89 P HA -0.099 nan 4.420 nan 0.000 0.228 89 P C 0.709 178.009 177.300 -0.000 0.000 1.151 89 P CA 0.848 63.926 63.100 -0.037 0.000 0.770 89 P CB 0.548 32.219 31.700 -0.048 0.000 0.786 90 E N -0.617 119.593 120.200 0.016 0.000 2.285 90 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 90 E C 0.517 177.146 176.600 0.047 0.000 0.997 90 E CA 0.610 57.029 56.400 0.033 0.000 0.845 90 E CB -0.966 28.759 29.700 0.041 0.000 0.782 90 E HN 0.173 nan 8.360 nan 0.000 0.491 91 T N 1.641 116.228 114.554 0.055 0.000 2.779 91 T HA 0.245 4.595 4.350 -0.000 0.000 0.296 91 T C 0.420 175.169 174.700 0.081 0.000 0.938 91 T CA -0.213 61.933 62.100 0.076 0.000 1.119 91 T CB 0.308 69.234 68.868 0.096 0.000 0.891 91 T HN 0.011 nan 8.240 nan 0.000 0.526 92 I N 3.701 124.326 120.570 0.091 0.000 2.416 92 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 92 I C -0.035 176.171 176.117 0.150 0.000 1.051 92 I CA -0.526 60.832 61.300 0.097 0.000 1.375 92 I CB 0.909 38.953 38.000 0.073 0.000 1.407 92 I HN 0.248 nan 8.210 nan 0.000 0.516 93 V N 7.941 127.958 119.914 0.172 0.000 2.384 93 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 93 V C 0.030 176.284 176.094 0.266 0.000 1.020 93 V CA -0.540 61.920 62.300 0.267 0.000 0.850 93 V CB 1.471 33.467 31.823 0.288 0.000 0.987 93 V HN 0.471 nan 8.190 nan 0.000 0.436 94 L N 5.163 126.556 121.223 0.284 0.000 2.335 94 L HA 0.590 4.930 4.340 -0.000 0.000 0.268 94 L C -0.681 176.218 176.870 0.048 0.000 1.037 94 L CA -0.150 54.799 54.840 0.181 0.000 0.895 94 L CB 0.732 42.885 42.059 0.157 0.000 1.266 94 L HN 0.571 nan 8.230 nan 0.000 0.439 95 D N 2.696 123.103 120.400 0.011 0.000 2.493 95 D HA 0.452 5.092 4.640 -0.000 0.000 0.239 95 D C -2.561 173.942 176.300 0.338 0.000 1.049 95 D CA -1.691 52.417 54.000 0.179 0.000 1.008 95 D CB 2.128 42.987 40.800 0.099 0.000 1.398 95 D HN 0.046 nan 8.370 nan 0.000 0.513 96 P HA 0.019 nan 4.420 nan 0.000 0.265 96 P C 0.953 178.370 177.300 0.194 0.000 1.193 96 P CA -0.281 62.940 63.100 0.203 0.000 0.765 96 P CB 0.658 32.429 31.700 0.118 0.000 0.823 97 L N 6.113 127.445 121.223 0.182 0.000 2.079 97 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 97 L C -0.657 176.261 176.870 0.081 0.000 1.081 97 L CA 2.468 57.386 54.840 0.130 0.000 0.752 97 L CB -2.433 39.687 42.059 0.103 0.000 0.896 97 L HN 0.481 nan 8.230 nan 0.000 0.433 98 P HA -0.122 nan 4.420 nan 0.000 0.217 98 P C 1.572 178.887 177.300 0.024 0.000 1.150 98 P CA 1.645 64.765 63.100 0.034 0.000 0.832 98 P CB -0.008 31.707 31.700 0.024 0.000 0.787 99 A N -0.215 122.623 122.820 0.031 0.000 1.902 99 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 99 A C 2.082 179.675 177.584 0.014 0.000 1.181 99 A CA 1.436 53.476 52.037 0.006 0.000 0.623 99 A CB -1.521 17.480 19.000 0.001 0.000 0.818 99 A HN 0.021 nan 8.150 nan 0.000 0.443 100 I N -0.070 120.534 120.570 0.057 0.000 2.208 100 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 100 I C 2.549 178.686 176.117 0.032 0.000 1.097 100 I CA 1.494 62.833 61.300 0.066 0.000 1.363 100 I CB -1.384 36.696 38.000 0.133 0.000 1.051 100 I HN 0.363 nan 8.210 nan 0.000 0.413 101 R N 0.011 120.526 120.500 0.026 0.000 2.081 101 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 101 R C 2.302 178.598 176.300 -0.007 0.000 1.131 101 R CA 1.909 58.013 56.100 0.008 0.000 0.960 101 R CB -0.632 29.673 30.300 0.008 0.000 0.856 101 R HN 0.333 nan 8.270 nan 0.000 0.436 102 T N 1.770 116.317 114.554 -0.011 0.000 2.665 102 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 102 T C 1.766 176.444 174.700 -0.036 0.000 1.035 102 T CA 1.196 63.279 62.100 -0.027 0.000 1.151 102 T CB -0.158 68.690 68.868 -0.033 0.000 0.862 102 T HN 0.160 nan 8.240 nan 0.000 0.438 103 L N 0.364 121.571 121.223 -0.025 0.000 2.465 103 L HA 0.109 4.449 4.340 -0.000 0.000 0.224 103 L C 2.105 178.965 176.870 -0.017 0.000 1.145 103 L CA 0.483 55.311 54.840 -0.020 0.000 0.834 103 L CB -0.417 41.641 42.059 -0.001 0.000 0.944 103 L HN 0.257 nan 8.230 nan 0.000 0.451 104 L N -0.632 120.581 121.223 -0.016 0.000 2.552 104 L HA -0.001 4.339 4.340 -0.000 0.000 0.227 104 L C 0.387 177.232 176.870 -0.041 0.000 1.146 104 L CA 0.442 55.276 54.840 -0.011 0.000 0.858 104 L CB 0.044 42.103 42.059 -0.001 0.000 0.969 104 L HN 0.178 nan 8.230 nan 0.000 0.451 105 D N -0.692 119.664 120.400 -0.072 0.000 2.473 105 D HA 0.136 4.776 4.640 -0.000 0.000 0.253 105 D C 0.881 177.063 176.300 -0.197 0.000 1.233 105 D CA -0.392 53.543 54.000 -0.109 0.000 0.908 105 D CB 1.166 41.922 40.800 -0.075 0.000 1.170 105 D HN -0.065 nan 8.370 nan 0.000 0.558 106 R N 1.507 121.826 120.500 -0.302 0.000 2.120 106 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 106 R C 1.861 177.717 176.300 -0.740 0.000 1.123 106 R CA 1.004 56.716 56.100 -0.647 0.000 0.975 106 R CB 0.006 29.857 30.300 -0.749 0.000 0.866 106 R HN 0.303 nan 8.270 nan 0.000 0.446 107 S N 0.779 116.261 115.700 -0.362 0.000 2.355 107 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 107 S C 1.720 176.280 174.600 -0.066 0.000 1.031 107 S CA 1.170 59.284 58.200 -0.143 0.000 0.993 107 S CB 0.111 63.316 63.200 0.008 0.000 0.859 107 S HN 0.223 nan 8.310 nan 0.000 0.453 108 K N 0.635 120.988 120.400 -0.078 0.000 2.097 108 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 108 K C 2.449 179.020 176.600 -0.048 0.000 1.050 108 K CA 1.366 57.634 56.287 -0.032 0.000 0.938 108 K CB -0.286 32.193 32.500 -0.036 0.000 0.718 108 K HN 0.269 nan 8.250 nan 0.000 0.442 109 S N 0.389 116.023 115.700 -0.109 0.000 2.355 109 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 109 S C 1.805 176.412 174.600 0.012 0.000 1.031 109 S CA 1.019 59.185 58.200 -0.058 0.000 0.993 109 S CB -0.266 62.894 63.200 -0.066 0.000 0.859 109 S HN 0.237 nan 8.310 nan 0.000 0.453 110 Y N 1.735 121.827 120.300 -0.347 0.000 2.224 110 Y HA -0.026 4.524 4.550 -0.000 0.000 0.289 110 Y C 2.522 178.180 175.900 -0.403 0.000 1.146 110 Y CA 0.828 58.550 58.100 -0.630 0.000 1.182 110 Y CB -1.024 36.562 38.460 -1.458 0.000 0.983 110 Y HN 0.285 nan 8.280 nan 0.000 0.524 111 E N 0.394 120.631 120.200 0.061 0.000 2.106 111 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 111 E C 2.124 178.801 176.600 0.128 0.000 0.984 111 E CA 0.716 57.294 56.400 0.298 0.000 0.806 111 E CB -0.533 29.345 29.700 0.296 0.000 0.750 111 E HN 0.284 nan 8.360 nan 0.000 0.458 112 L N 0.351 121.605 121.223 0.052 0.000 2.017 112 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 112 L C 2.144 179.023 176.870 0.016 0.000 1.073 112 L CA 1.667 56.516 54.840 0.015 0.000 0.745 112 L CB -0.487 41.562 42.059 -0.017 0.000 0.894 112 L HN 0.269 nan 8.230 nan 0.000 0.432 113 I N -0.707 119.869 120.570 0.010 0.000 2.208 113 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 113 I C 2.748 178.881 176.117 0.027 0.000 1.097 113 I CA 1.453 62.753 61.300 -0.001 0.000 1.363 113 I CB -0.423 37.552 38.000 -0.041 0.000 1.051 113 I HN 0.313 nan 8.210 nan 0.000 0.413 114 R N 1.400 121.943 120.500 0.072 0.000 2.091 114 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 114 R C 2.251 178.600 176.300 0.081 0.000 1.136 114 R CA 1.616 57.784 56.100 0.112 0.000 0.959 114 R CB -0.040 30.405 30.300 0.243 0.000 0.856 114 R HN 0.309 nan 8.270 nan 0.000 0.437 115 K N 0.103 120.545 120.400 0.070 0.000 2.057 115 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 115 K C 2.161 178.794 176.600 0.056 0.000 1.050 115 K CA 1.415 57.729 56.287 0.045 0.000 0.935 115 K CB -0.123 32.384 32.500 0.012 0.000 0.715 115 K HN 0.231 nan 8.250 nan 0.000 0.439 116 I N 1.516 122.115 120.570 0.049 0.000 2.208 116 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 116 I C 2.113 178.301 176.117 0.117 0.000 1.097 116 I CA 1.456 62.811 61.300 0.092 0.000 1.363 116 I CB -0.259 37.771 38.000 0.051 0.000 1.051 116 I HN 0.223 nan 8.210 nan 0.000 0.413 117 E N 0.834 121.075 120.200 0.068 0.000 2.110 117 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 117 E C 2.310 178.948 176.600 0.063 0.000 0.988 117 E CA 1.284 57.714 56.400 0.050 0.000 0.804 117 E CB -0.189 29.527 29.700 0.027 0.000 0.745 117 E HN 0.534 nan 8.360 nan 0.000 0.458 118 A N 0.555 123.425 122.820 0.083 0.000 1.969 118 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 118 A C 1.955 179.617 177.584 0.130 0.000 1.169 118 A CA 0.999 53.086 52.037 0.083 0.000 0.635 118 A CB -0.510 18.534 19.000 0.074 0.000 0.810 118 A HN 0.338 nan 8.150 nan 0.000 0.445 119 Y N 0.146 120.444 120.300 -0.002 0.000 2.263 119 Y HA -0.059 4.491 4.550 -0.001 0.000 0.292 119 Y C 2.196 178.092 175.900 -0.007 0.000 1.130 119 Y CA 1.694 59.791 58.100 -0.004 0.000 1.179 119 Y CB -0.308 38.150 38.460 -0.004 0.000 0.998 119 Y HN 0.280 nan 8.280 nan 0.000 0.532 120 M N -0.330 119.273 119.600 0.004 0.000 2.319 120 M HA -0.112 4.368 4.480 -0.000 0.000 0.265 120 M C 0.725 176.983 176.300 -0.070 0.000 1.068 120 M CA 1.420 56.666 55.300 -0.090 0.000 1.118 120 M CB -0.238 32.339 32.600 -0.038 0.000 1.395 120 M HN 0.145 nan 8.290 nan 0.000 0.435 121 E N 2.727 122.912 120.200 -0.025 0.000 2.160 121 E HA -0.234 4.116 4.350 -0.000 0.000 0.180 121 E C -0.757 175.827 176.600 -0.028 0.000 1.452 121 E CA -0.020 56.369 56.400 -0.018 0.000 0.683 121 E CB -0.761 28.928 29.700 -0.018 0.000 1.072 121 E HN 0.270 nan 8.360 nan 0.000 0.332 122 D N 1.229 121.613 120.400 -0.027 0.000 2.349 122 D HA 0.047 4.687 4.640 -0.000 0.000 0.232 122 D C 0.642 176.931 176.300 -0.018 0.000 1.071 122 D CA -0.216 53.764 54.000 -0.033 0.000 0.832 122 D CB 0.971 41.740 40.800 -0.052 0.000 1.086 122 D HN 0.322 nan 8.370 nan 0.000 0.504 123 D N 2.860 123.254 120.400 -0.010 0.000 2.392 123 D HA -0.130 4.510 4.640 -0.000 0.000 0.228 123 D C 1.066 177.377 176.300 0.019 0.000 1.003 123 D CA 0.608 54.610 54.000 0.004 0.000 0.917 123 D CB -0.090 40.713 40.800 0.004 0.000 0.890 123 D HN 0.310 nan 8.370 nan 0.000 0.532 124 R N -0.410 120.100 120.500 0.018 0.000 2.310 124 R HA 0.327 4.667 4.340 -0.000 0.000 0.202 124 R C 0.150 176.521 176.300 0.118 0.000 0.933 124 R CA 0.139 56.284 56.100 0.075 0.000 1.054 124 R CB 0.283 30.605 30.300 0.036 0.000 0.985 124 R HN 0.270 nan 8.270 nan 0.000 0.489 125 I N -0.612 119.981 120.570 0.039 0.000 2.545 125 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 125 I C -0.776 175.355 176.117 0.023 0.000 1.040 125 I CA -0.942 60.377 61.300 0.031 0.000 1.068 125 I CB 2.335 40.319 38.000 -0.027 0.000 1.251 125 I HN -0.073 nan 8.210 nan 0.000 0.424 126 C N 3.682 122.993 119.300 0.019 0.000 2.563 126 C HA 0.592 5.052 4.460 -0.000 0.000 0.314 126 C C 0.126 175.108 174.990 -0.013 0.000 1.199 126 C CA -0.309 58.712 59.018 0.004 0.000 1.564 126 C CB 1.677 29.418 27.740 0.001 0.000 2.173 126 C HN 0.779 nan 8.230 nan 0.000 0.485 127 S N 5.120 120.819 115.700 -0.003 0.000 2.423 127 S HA 0.512 4.982 4.470 -0.000 0.000 0.317 127 S C -2.513 172.092 174.600 0.010 0.000 1.065 127 S CA -0.880 57.320 58.200 -0.000 0.000 1.111 127 S CB 0.313 63.541 63.200 0.047 0.000 0.968 127 S HN 0.683 nan 8.310 nan 0.000 0.474 128 P HA 0.188 nan 4.420 nan 0.000 0.264 128 P C -2.529 174.812 177.300 0.068 0.000 1.193 128 P CA -0.824 62.269 63.100 -0.012 0.000 0.763 128 P CB -0.246 31.410 31.700 -0.073 0.000 0.810 129 P HA 0.034 nan 4.420 nan 0.000 0.265 129 P C -0.755 176.604 177.300 0.099 0.000 1.187 129 P CA 0.620 63.733 63.100 0.022 0.000 0.766 129 P CB 0.057 31.728 31.700 -0.048 0.000 0.820 130 F N 1.421 121.331 119.950 -0.067 0.000 2.685 130 F HA 0.829 5.356 4.527 0.000 0.000 0.315 130 F C -1.061 174.700 175.800 -0.064 0.000 1.126 130 F CA -1.474 56.495 58.000 -0.050 0.000 0.950 130 F CB 1.380 40.426 39.000 0.077 0.000 1.360 130 F HN 0.303 nan 8.300 nan 0.000 0.469 131 M N 0.008 119.561 119.600 -0.078 0.000 2.682 131 M HA 0.516 4.996 4.480 -0.000 0.000 0.272 131 M C -1.958 174.364 176.300 0.037 0.000 1.232 131 M CA -0.688 54.507 55.300 -0.174 0.000 0.849 131 M CB 2.410 34.860 32.600 -0.249 0.000 1.695 131 M HN 0.839 nan 8.290 nan 0.000 0.481 132 E N 1.842 122.054 120.200 0.020 0.000 2.227 132 E HA 0.565 4.915 4.350 -0.000 0.000 0.282 132 E C -1.782 174.804 176.600 -0.024 0.000 1.015 132 E CA -0.616 55.798 56.400 0.023 0.000 0.823 132 E CB 1.201 30.918 29.700 0.029 0.000 1.081 132 E HN 0.712 nan 8.360 nan 0.000 0.396 133 L N 4.229 125.440 121.223 -0.020 0.000 2.282 133 L HA 0.281 4.621 4.340 -0.000 0.000 0.288 133 L C 1.096 177.961 176.870 -0.008 0.000 1.033 133 L CA -0.369 54.459 54.840 -0.020 0.000 0.807 133 L CB 1.566 43.617 42.059 -0.014 0.000 1.209 133 L HN 0.717 nan 8.230 nan 0.000 0.423 134 T N -2.998 111.550 114.554 -0.009 0.000 3.054 134 T HA 0.138 4.488 4.350 -0.000 0.000 0.255 134 T C 0.578 175.277 174.700 -0.001 0.000 1.035 134 T CA 0.016 62.112 62.100 -0.006 0.000 0.941 134 T CB 0.225 69.087 68.868 -0.010 0.000 1.026 134 T HN 0.542 nan 8.240 nan 0.000 0.533 135 S N 0.492 116.194 115.700 0.003 0.000 2.671 135 S HA 0.794 5.264 4.470 -0.000 0.000 0.299 135 S C -0.468 174.145 174.600 0.020 0.000 1.116 135 S CA -0.951 57.255 58.200 0.009 0.000 0.912 135 S CB 1.154 64.359 63.200 0.007 0.000 1.130 135 S HN 0.064 nan 8.310 nan 0.000 0.501 142 M N 1.678 121.316 119.600 0.063 0.000 2.117 142 M HA -0.004 4.476 4.480 -0.000 0.000 0.262 142 M C 2.258 178.573 176.300 0.025 0.000 1.065 142 M CA 1.692 57.035 55.300 0.072 0.000 1.114 142 M CB -0.798 31.868 32.600 0.110 0.000 1.361 142 M HN 0.563 nan 8.290 nan 0.000 0.408 143 R N -0.226 120.284 120.500 0.018 0.000 2.096 143 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 143 R C 2.156 178.442 176.300 -0.024 0.000 1.139 143 R CA 1.238 57.338 56.100 -0.000 0.000 0.952 143 R CB -0.732 29.568 30.300 0.001 0.000 0.854 143 R HN 0.197 nan 8.270 nan 0.000 0.436 144 L N 1.146 122.350 121.223 -0.031 0.000 1.989 144 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 144 L C 2.157 178.972 176.870 -0.092 0.000 1.071 144 L CA 1.647 56.453 54.840 -0.057 0.000 0.749 144 L CB -0.807 41.221 42.059 -0.051 0.000 0.890 144 L HN 0.176 nan 8.230 nan 0.000 0.431 145 L N -0.875 120.286 121.223 -0.104 0.000 1.990 145 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 145 L C 2.486 179.266 176.870 -0.151 0.000 1.072 145 L CA 1.758 56.492 54.840 -0.176 0.000 0.755 145 L CB -0.644 41.297 42.059 -0.197 0.000 0.889 145 L HN 0.331 nan 8.230 nan 0.000 0.432 146 E N 0.108 120.253 120.200 -0.092 0.000 2.070 146 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 146 E C 2.158 178.718 176.600 -0.067 0.000 1.004 146 E CA 1.503 57.864 56.400 -0.065 0.000 0.805 146 E CB -0.024 29.663 29.700 -0.022 0.000 0.744 146 E HN 0.352 nan 8.360 nan 0.000 0.451 147 K N 0.318 120.678 120.400 -0.066 0.000 2.365 147 K HA 0.005 4.325 4.320 -0.000 0.000 0.199 147 K C 1.159 177.705 176.600 -0.090 0.000 1.045 147 K CA 0.561 56.809 56.287 -0.066 0.000 0.962 147 K CB 0.171 32.638 32.500 -0.055 0.000 0.759 147 K HN 0.074 nan 8.250 nan 0.000 0.469 148 N N -0.212 118.414 118.700 -0.122 0.000 2.270 148 N HA 0.022 4.762 4.740 -0.000 0.000 0.198 148 N C 0.446 175.863 175.510 -0.154 0.000 1.117 148 N CA 0.687 53.641 53.050 -0.160 0.000 0.845 148 N CB 1.289 39.648 38.487 -0.213 0.000 0.980 148 N HN 0.297 nan 8.380 nan 0.000 0.486 149 G N 0.893 109.623 108.800 -0.118 0.000 2.148 149 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 149 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 149 G C 0.005 174.840 174.900 -0.108 0.000 0.981 149 G CA -0.281 44.763 45.100 -0.094 0.000 0.670 149 G HN 0.182 nan 8.290 nan 0.000 0.528 150 L N 1.870 122.991 121.223 -0.170 0.000 2.410 150 L HA 0.477 4.817 4.340 -0.000 0.000 0.273 150 L C 1.246 178.010 176.870 -0.176 0.000 1.152 150 L CA 1.410 56.114 54.840 -0.227 0.000 0.855 150 L CB 0.178 41.969 42.059 -0.446 0.000 1.129 150 L HN 0.541 nan 8.230 nan 0.000 0.463 151 T N -0.031 114.474 114.554 -0.081 0.000 2.916 151 T HA 0.624 4.974 4.350 -0.000 0.000 0.292 151 T C -0.351 174.358 174.700 0.016 0.000 1.064 151 T CA -0.726 61.344 62.100 -0.050 0.000 1.011 151 T CB 1.471 70.364 68.868 0.041 0.000 1.152 151 T HN 0.057 nan 8.240 nan 0.000 0.510 152 F N 2.176 122.238 119.950 0.187 0.000 2.385 152 F HA 0.536 5.063 4.527 0.000 0.000 0.336 152 F C -1.939 173.895 175.800 0.057 0.000 1.100 152 F CA -2.221 55.809 58.000 0.050 0.000 1.116 152 F CB 0.871 39.857 39.000 -0.022 0.000 1.166 152 F HN 0.377 nan 8.300 nan 0.000 0.511 153 P HA 0.328 nan 4.420 nan 0.000 0.279 153 P C -1.151 176.170 177.300 0.035 0.000 1.252 153 P CA -0.284 62.769 63.100 -0.079 0.000 0.811 153 P CB 0.800 32.216 31.700 -0.473 0.000 1.035 154 F N -0.774 119.147 119.950 -0.049 0.000 2.640 154 F HA 0.729 5.256 4.527 0.000 0.000 0.324 154 F C -0.791 174.998 175.800 -0.019 0.000 1.077 154 F CA -1.558 56.441 58.000 -0.002 0.000 0.965 154 F CB 1.129 40.097 39.000 -0.054 0.000 1.351 154 F HN 0.014 nan 8.300 nan 0.000 0.487 155 I N 1.933 122.731 120.570 0.381 0.000 2.377 155 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 155 I C -0.940 175.340 176.117 0.272 0.000 0.987 155 I CA -0.703 60.758 61.300 0.267 0.000 1.185 155 I CB 1.626 39.807 38.000 0.301 0.000 1.341 155 I HN 0.639 nan 8.210 nan 0.000 0.455 156 C N 6.096 125.491 119.300 0.159 0.000 2.295 156 C HA 0.495 4.955 4.460 -0.000 0.000 0.331 156 C C 0.222 175.227 174.990 0.026 0.000 1.280 156 C CA -0.693 58.396 59.018 0.118 0.000 1.746 156 C CB 0.289 28.081 27.740 0.087 0.000 2.328 156 C HN 0.709 nan 8.230 nan 0.000 0.521 157 K N 1.182 121.600 120.400 0.029 0.000 2.435 157 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 157 K C -0.156 176.420 176.600 -0.040 0.000 0.954 157 K CA -0.409 55.867 56.287 -0.020 0.000 0.820 157 K CB 1.791 34.299 32.500 0.014 0.000 1.292 157 K HN 0.731 nan 8.250 nan 0.000 0.436 158 T N -1.433 113.078 114.554 -0.072 0.000 2.932 158 T HA 0.044 4.394 4.350 -0.000 0.000 0.312 158 T C 1.165 175.806 174.700 -0.098 0.000 1.071 158 T CA -0.262 61.792 62.100 -0.076 0.000 1.128 158 T CB 1.170 69.980 68.868 -0.096 0.000 0.984 158 T HN 0.706 nan 8.240 nan 0.000 0.549 159 R N 1.249 121.697 120.500 -0.086 0.000 2.081 159 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 159 R C 1.061 177.288 176.300 -0.123 0.000 1.131 159 R CA 0.715 56.748 56.100 -0.111 0.000 0.960 159 R CB -0.428 29.826 30.300 -0.076 0.000 0.856 159 R HN 0.614 nan 8.270 nan 0.000 0.436 160 V N 1.197 121.054 119.914 -0.094 0.000 2.529 160 V HA 0.132 4.252 4.120 -0.000 0.000 0.292 160 V C 0.805 176.840 176.094 -0.097 0.000 1.028 160 V CA 0.538 62.789 62.300 -0.081 0.000 1.074 160 V CB 1.272 33.058 31.823 -0.062 0.000 0.958 160 V HN 0.428 nan 8.190 nan 0.000 0.481 161 A N 6.007 128.789 122.820 -0.062 0.000 2.275 161 A HA 0.266 4.586 4.320 -0.000 0.000 0.212 161 A C 0.793 178.401 177.584 0.039 0.000 1.201 161 A CA 0.270 52.283 52.037 -0.041 0.000 0.843 161 A CB -0.193 18.790 19.000 -0.028 0.000 0.873 161 A HN 0.948 nan 8.150 nan 0.000 0.492 162 H N -2.027 116.977 119.070 -0.111 0.000 3.016 162 H HA 0.472 5.028 4.556 -0.000 0.000 0.362 162 H C 0.247 175.506 175.328 -0.115 0.000 1.233 162 H CA 0.277 56.275 56.048 -0.084 0.000 1.124 162 H CB 1.830 31.603 29.762 0.019 0.000 1.850 162 H HN 0.779 nan 8.280 nan 0.000 0.549 166 S N -0.274 115.215 115.700 -0.351 0.000 2.555 166 S HA -0.011 4.459 4.470 -0.000 0.000 0.230 166 S C 0.929 175.210 174.600 -0.533 0.000 0.978 166 S CA 0.635 58.569 58.200 -0.443 0.000 0.934 166 S CB -0.532 62.365 63.200 -0.504 0.000 0.766 166 S HN 0.401 nan 8.310 nan 0.000 0.533 167 H N 0.621 119.571 119.070 -0.199 0.000 2.586 167 H HA 0.354 4.910 4.556 0.000 0.000 0.273 167 H C -0.125 175.053 175.328 -0.250 0.000 0.997 167 H CA -0.087 55.799 56.048 -0.269 0.000 1.177 167 H CB 0.073 29.553 29.762 -0.471 0.000 1.471 167 H HN 0.461 nan 8.280 nan 0.000 0.538 168 E N 1.733 121.854 120.200 -0.132 0.000 2.180 168 E HA 0.269 4.619 4.350 -0.000 0.000 0.283 168 E C 0.197 176.661 176.600 -0.226 0.000 1.061 168 E CA 0.112 56.424 56.400 -0.145 0.000 0.861 168 E CB 1.238 30.907 29.700 -0.052 0.000 1.056 168 E HN 0.305 nan 8.360 nan 0.000 0.407 169 M N 0.915 120.231 119.600 -0.473 0.000 2.719 169 M HA 0.728 5.208 4.480 -0.000 0.000 0.291 169 M C -0.715 175.239 176.300 -0.578 0.000 1.264 169 M CA -1.045 53.918 55.300 -0.561 0.000 0.811 169 M CB 2.357 34.474 32.600 -0.804 0.000 1.756 169 M HN 0.413 nan 8.290 nan 0.000 0.464 170 A N 1.272 123.851 122.820 -0.401 0.000 2.455 170 A HA 0.810 5.130 4.320 -0.000 0.000 0.300 170 A C -1.306 176.145 177.584 -0.221 0.000 1.040 170 A CA -0.664 51.076 52.037 -0.495 0.000 0.697 170 A CB 1.102 19.485 19.000 -1.028 0.000 1.265 170 A HN 0.788 nan 8.150 nan 0.000 0.407 171 I N 2.057 122.491 120.570 -0.226 0.000 2.331 171 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 171 I C -0.633 175.005 176.117 -0.798 0.000 0.998 171 I CA -0.751 60.250 61.300 -0.499 0.000 1.267 171 I CB 1.479 39.048 38.000 -0.718 0.000 1.386 171 I HN 0.269 nan 8.210 nan 0.000 0.476 172 V N 6.614 125.983 119.914 -0.908 0.000 2.540 172 V HA 0.311 4.431 4.120 -0.000 0.000 0.302 172 V C -0.201 175.351 176.094 -0.903 0.000 1.035 172 V CA -0.202 61.629 62.300 -0.781 0.000 0.873 172 V CB 1.802 33.245 31.823 -0.635 0.000 0.992 172 V HN 0.597 nan 8.190 nan 0.000 0.428 173 F N 2.414 122.123 119.950 -0.403 0.000 2.724 173 F HA 0.301 4.828 4.527 0.000 0.000 0.306 173 F C 0.829 176.089 175.800 -0.899 0.000 1.100 173 F CA -0.393 57.350 58.000 -0.429 0.000 1.255 173 F CB 0.418 39.228 39.000 -0.317 0.000 1.072 173 F HN 0.728 nan 8.300 nan 0.000 0.589 174 N N -1.727 116.395 118.700 -0.963 0.000 2.961 174 N HA 0.123 4.863 4.740 -0.000 0.000 0.245 174 N C 0.195 175.296 175.510 -0.681 0.000 1.404 174 N CA -0.707 51.633 53.050 -1.182 0.000 0.880 174 N CB 0.412 38.608 38.487 -0.485 0.000 1.461 174 N HN 0.002 nan 8.380 nan 0.000 0.510 175 Q N -0.098 119.511 119.800 -0.319 0.000 2.124 175 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 175 Q C 0.837 176.873 176.000 0.059 0.000 0.977 175 Q CA 1.735 57.605 55.803 0.112 0.000 0.850 175 Q CB -0.383 28.468 28.738 0.188 0.000 0.901 175 Q HN 0.798 nan 8.270 nan 0.000 0.429 176 E N 1.185 121.380 120.200 -0.010 0.000 2.204 176 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 176 E C 1.890 178.508 176.600 0.030 0.000 0.990 176 E CA 1.410 57.818 56.400 0.013 0.000 0.821 176 E CB -0.584 29.114 29.700 -0.004 0.000 0.750 176 E HN 0.523 nan 8.360 nan 0.000 0.477 177 G N 1.178 109.975 108.800 -0.004 0.000 2.625 177 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.214 177 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.214 177 G C 1.528 176.471 174.900 0.073 0.000 1.132 177 G CA 0.165 45.279 45.100 0.024 0.000 0.782 177 G HN 0.219 nan 8.290 nan 0.000 0.538 178 L N 0.038 121.325 121.223 0.106 0.000 2.509 178 L HA 0.151 4.491 4.340 -0.000 0.000 0.222 178 L C 2.031 178.987 176.870 0.143 0.000 1.123 178 L CA -0.144 54.790 54.840 0.157 0.000 0.856 178 L CB -0.059 42.132 42.059 0.219 0.000 0.985 178 L HN 0.013 nan 8.230 nan 0.000 0.456 179 N N 0.729 119.500 118.700 0.118 0.000 2.364 179 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 179 N C 1.492 177.054 175.510 0.088 0.000 1.022 179 N CA 1.221 54.325 53.050 0.091 0.000 0.883 179 N CB 0.075 38.602 38.487 0.066 0.000 0.965 179 N HN 0.294 nan 8.380 nan 0.000 0.438 180 A N -0.226 122.667 122.820 0.121 0.000 2.430 180 A HA 0.229 4.549 4.320 -0.000 0.000 0.243 180 A C 0.284 177.947 177.584 0.132 0.000 1.254 180 A CA -0.307 51.786 52.037 0.094 0.000 0.914 180 A CB 0.242 19.266 19.000 0.039 0.000 0.998 180 A HN -0.022 nan 8.150 nan 0.000 0.515 181 I N 1.718 122.386 120.570 0.163 0.000 2.396 181 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 181 I C -0.368 175.806 176.117 0.095 0.000 1.056 181 I CA 0.116 61.509 61.300 0.155 0.000 1.365 181 I CB 0.302 38.394 38.000 0.153 0.000 1.407 181 I HN 0.253 nan 8.210 nan 0.000 0.509 182 Q N 8.083 127.927 119.800 0.074 0.000 2.230 182 Q HA 0.462 4.802 4.340 -0.000 0.000 0.253 182 Q C -2.142 173.877 176.000 0.032 0.000 0.919 182 Q CA -1.778 54.050 55.803 0.043 0.000 0.908 182 Q CB 1.464 30.219 28.738 0.028 0.000 1.245 182 Q HN 0.398 nan 8.270 nan 0.000 0.437 183 P HA 0.262 nan 4.420 nan 0.000 0.274 183 P C -2.434 174.866 177.300 -0.000 0.000 1.246 183 P CA -1.288 61.818 63.100 0.010 0.000 0.795 183 P CB -0.144 31.561 31.700 0.009 0.000 1.006 184 P HA 0.193 nan 4.420 nan 0.000 0.286 184 P C -0.708 176.583 177.300 -0.015 0.000 1.269 184 P CA -0.123 62.970 63.100 -0.012 0.000 0.787 184 P CB 0.570 32.258 31.700 -0.020 0.000 0.920 185 C N 3.357 122.653 119.300 -0.007 0.000 2.634 185 C HA 0.619 5.079 4.460 -0.000 0.000 0.313 185 C C -0.596 174.393 174.990 -0.001 0.000 1.198 185 C CA -0.361 58.656 59.018 -0.002 0.000 1.605 185 C CB 1.446 29.201 27.740 0.024 0.000 2.196 185 C HN 0.416 nan 8.230 nan 0.000 0.486 186 V N 5.471 125.385 119.914 -0.000 0.000 2.417 186 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 186 V C 0.068 176.207 176.094 0.075 0.000 1.024 186 V CA -0.284 62.042 62.300 0.044 0.000 0.861 186 V CB 1.542 33.355 31.823 -0.017 0.000 0.985 186 V HN 0.894 nan 8.190 nan 0.000 0.436 187 V N 3.034 122.972 119.914 0.040 0.000 2.483 187 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 187 V C -0.568 175.529 176.094 0.005 0.000 1.035 187 V CA -0.488 61.781 62.300 -0.051 0.000 0.896 187 V CB 1.489 33.050 31.823 -0.437 0.000 0.986 187 V HN 0.957 nan 8.190 nan 0.000 0.447 188 Q N 2.951 122.801 119.800 0.084 0.000 2.305 188 Q HA 0.427 4.767 4.340 -0.000 0.000 0.271 188 Q C -1.076 175.006 176.000 0.136 0.000 1.046 188 Q CA -0.805 55.072 55.803 0.124 0.000 0.798 188 Q CB 2.006 30.832 28.738 0.147 0.000 1.286 188 Q HN 0.893 nan 8.270 nan 0.000 0.435 189 N N 2.450 121.203 118.700 0.089 0.000 2.357 189 N HA 0.002 4.742 4.740 -0.000 0.000 0.257 189 N C -0.942 174.660 175.510 0.153 0.000 1.250 189 N CA 0.465 53.601 53.050 0.143 0.000 0.862 189 N CB 0.146 38.681 38.487 0.080 0.000 1.066 189 N HN 0.443 nan 8.380 nan 0.000 0.468 190 F N 3.598 123.607 119.950 0.098 0.000 2.504 190 F HA 0.229 4.756 4.527 -0.000 0.000 0.369 190 F C 0.010 175.869 175.800 0.098 0.000 1.082 190 F CA -0.420 57.631 58.000 0.085 0.000 1.216 190 F CB 0.355 39.384 39.000 0.048 0.000 1.108 190 F HN 0.273 nan 8.300 nan 0.000 0.554 191 I N 6.196 126.533 120.570 -0.388 0.000 2.339 191 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 191 I C -0.159 175.892 176.117 -0.111 0.000 0.994 191 I CA -0.687 60.522 61.300 -0.152 0.000 1.191 191 I CB 1.013 38.907 38.000 -0.175 0.000 1.343 191 I HN 0.578 nan 8.210 nan 0.000 0.458 192 N N 6.648 125.452 118.700 0.173 0.000 2.468 192 N HA 0.061 4.801 4.740 -0.000 0.000 0.265 192 N C 0.359 175.926 175.510 0.096 0.000 1.199 192 N CA 0.140 53.317 53.050 0.212 0.000 0.928 192 N CB 0.448 39.043 38.487 0.180 0.000 1.059 192 N HN 0.625 nan 8.380 nan 0.000 0.467 193 H N 1.287 120.311 119.070 -0.077 0.000 3.043 193 H HA 0.187 4.744 4.556 0.000 0.000 0.244 193 H C -0.410 174.829 175.328 -0.148 0.000 1.199 193 H CA -0.525 55.444 56.048 -0.131 0.000 0.956 193 H CB -0.272 29.406 29.762 -0.140 0.000 2.305 193 H HN 0.506 nan 8.280 nan 0.000 0.665 194 N N 1.787 120.275 118.700 -0.353 0.000 2.725 194 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 194 N C 0.852 176.222 175.510 -0.234 0.000 1.103 194 N CA 1.291 54.148 53.050 -0.322 0.000 0.707 194 N CB -1.554 36.568 38.487 -0.609 0.000 1.043 194 N HN 0.872 nan 8.380 nan 0.000 0.553 195 A N -2.884 119.668 122.820 -0.447 0.000 2.832 195 A HA -0.221 4.099 4.320 -0.000 0.000 0.280 195 A C 0.124 177.633 177.584 -0.124 0.000 1.464 195 A CA 1.224 53.087 52.037 -0.291 0.000 0.804 195 A CB -1.699 17.212 19.000 -0.148 0.000 1.020 195 A HN 0.525 nan 8.150 nan 0.000 0.563 196 V N -0.099 119.768 119.914 -0.078 0.000 2.483 196 V HA 0.649 4.769 4.120 -0.000 0.000 0.297 196 V C -0.066 175.946 176.094 -0.136 0.000 1.027 196 V CA -0.245 61.984 62.300 -0.118 0.000 0.855 196 V CB 1.605 33.333 31.823 -0.160 0.000 0.995 196 V HN 0.823 nan 8.190 nan 0.000 0.424 197 L N 5.585 126.666 121.223 -0.237 0.000 2.317 197 L HA 0.638 4.978 4.340 -0.000 0.000 0.281 197 L C -1.285 175.313 176.870 -0.453 0.000 1.024 197 L CA -0.056 54.645 54.840 -0.233 0.000 0.810 197 L CB 1.252 43.249 42.059 -0.102 0.000 1.240 197 L HN 0.559 nan 8.230 nan 0.000 0.427 198 Y N 4.320 124.594 120.300 -0.043 0.000 2.417 198 Y HA 0.420 4.970 4.550 -0.000 0.000 0.336 198 Y C -0.013 175.809 175.900 -0.130 0.000 0.961 198 Y CA -0.588 57.480 58.100 -0.055 0.000 1.215 198 Y CB 0.881 39.320 38.460 -0.034 0.000 1.120 198 Y HN 0.406 nan 8.280 nan 0.000 0.499 199 K N 3.181 123.528 120.400 -0.089 0.000 2.276 199 K HA 0.406 4.726 4.320 -0.000 0.000 0.285 199 K C -0.807 175.556 176.600 -0.396 0.000 1.062 199 K CA -0.517 55.555 56.287 -0.358 0.000 0.918 199 K CB 1.174 33.315 32.500 -0.599 0.000 1.055 199 K HN 0.314 nan 8.250 nan 0.000 0.477 200 V N 5.286 124.969 119.914 -0.385 0.000 2.348 200 V HA 0.223 4.342 4.120 -0.000 0.000 0.270 200 V C -0.541 175.321 176.094 -0.387 0.000 1.037 200 V CA -0.583 61.556 62.300 -0.268 0.000 0.872 200 V CB -0.062 31.610 31.823 -0.251 0.000 1.002 200 V HN 0.506 nan 8.190 nan 0.000 0.464 201 F N 4.254 124.176 119.950 -0.046 0.000 2.361 201 F HA 0.493 5.020 4.527 0.000 0.000 0.364 201 F C 0.236 176.049 175.800 0.022 0.000 1.120 201 F CA -0.578 57.356 58.000 -0.110 0.000 1.102 201 F CB 1.564 40.543 39.000 -0.035 0.000 1.183 201 F HN 0.193 nan 8.300 nan 0.000 0.476 202 V N 4.694 124.586 119.914 -0.038 0.000 2.427 202 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 202 V C -0.283 175.812 176.094 0.002 0.000 1.034 202 V CA -0.733 61.465 62.300 -0.171 0.000 0.893 202 V CB 1.763 33.078 31.823 -0.846 0.000 0.982 202 V HN 0.393 nan 8.190 nan 0.000 0.452 203 V N 4.880 124.794 119.914 0.000 0.000 2.380 203 V HA 0.647 4.767 4.120 -0.000 0.000 0.268 203 V C 0.941 176.898 176.094 -0.227 0.000 1.008 203 V CA 0.388 62.618 62.300 -0.118 0.000 0.823 203 V CB 0.155 31.882 31.823 -0.161 0.000 1.053 203 V HN 1.219 nan 8.190 nan 0.000 0.446 204 G N 4.722 113.297 108.800 -0.375 0.000 2.665 204 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.326 204 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.326 204 G C 0.687 175.530 174.900 -0.094 0.000 1.231 204 G CA 1.022 45.833 45.100 -0.483 0.000 0.992 204 G HN 0.628 nan 8.290 nan 0.000 0.549 205 E N 1.367 121.568 120.200 0.002 0.000 2.478 205 E HA 0.375 4.725 4.350 -0.000 0.000 0.198 205 E C 0.905 177.518 176.600 0.021 0.000 1.046 205 E CA 0.964 57.397 56.400 0.054 0.000 0.870 205 E CB 0.243 30.007 29.700 0.107 0.000 0.818 205 E HN 0.366 nan 8.360 nan 0.000 0.527 206 S N -0.750 114.944 115.700 -0.010 0.000 2.599 206 S HA 0.645 5.115 4.470 -0.000 0.000 0.287 206 S C -1.088 173.524 174.600 0.020 0.000 1.105 206 S CA -0.994 57.169 58.200 -0.062 0.000 0.899 206 S CB 1.085 64.210 63.200 -0.125 0.000 1.100 206 S HN 0.263 nan 8.310 nan 0.000 0.482 207 Y N -1.422 118.870 120.300 -0.013 0.000 2.644 207 Y HA 0.874 5.424 4.550 0.000 0.000 0.338 207 Y C -0.815 175.121 175.900 0.061 0.000 1.119 207 Y CA -0.986 57.124 58.100 0.018 0.000 1.060 207 Y CB 1.016 39.461 38.460 -0.025 0.000 1.294 207 Y HN 0.436 nan 8.280 nan 0.000 0.472 208 T N 1.782 116.541 114.554 0.341 0.000 2.886 208 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 208 T C -1.331 173.590 174.700 0.368 0.000 1.012 208 T CA -0.712 61.554 62.100 0.277 0.000 0.982 208 T CB 1.687 70.703 68.868 0.246 0.000 1.018 208 T HN 0.612 nan 8.240 nan 0.000 0.451 209 V N 3.451 123.548 119.914 0.305 0.000 2.407 209 V HA 0.527 4.647 4.120 -0.000 0.000 0.278 209 V C -0.260 175.975 176.094 0.235 0.000 1.037 209 V CA -0.597 61.851 62.300 0.247 0.000 0.900 209 V CB 1.455 33.415 31.823 0.228 0.000 0.983 209 V HN 0.713 nan 8.190 nan 0.000 0.459 210 V N 4.973 125.013 119.914 0.211 0.000 2.443 210 V HA 0.358 4.478 4.120 -0.000 0.000 0.293 210 V C -0.024 176.140 176.094 0.117 0.000 1.021 210 V CA -0.612 61.808 62.300 0.200 0.000 0.848 210 V CB 1.558 33.570 31.823 0.315 0.000 0.998 210 V HN 0.952 nan 8.190 nan 0.000 0.424 211 Q N 4.982 124.840 119.800 0.096 0.000 2.332 211 Q HA 0.388 4.728 4.340 -0.000 0.000 0.263 211 Q C -0.636 175.329 176.000 -0.058 0.000 0.979 211 Q CA -0.184 55.586 55.803 -0.056 0.000 0.885 211 Q CB 0.708 29.427 28.738 -0.032 0.000 1.218 211 Q HN 0.589 nan 8.270 nan 0.000 0.405 212 R N 3.615 124.041 120.500 -0.123 0.000 2.837 212 R HA 0.539 4.879 4.340 -0.000 0.000 0.271 212 R C -2.628 173.631 176.300 -0.069 0.000 0.993 212 R CA -2.249 53.815 56.100 -0.061 0.000 0.931 212 R CB 1.121 31.402 30.300 -0.032 0.000 1.206 212 R HN 0.572 nan 8.270 nan 0.000 0.474 213 P HA 0.174 nan 4.420 nan 0.000 0.272 213 P C -0.588 176.715 177.300 0.006 0.000 1.230 213 P CA -0.008 63.082 63.100 -0.016 0.000 0.788 213 P CB 0.788 32.487 31.700 -0.001 0.000 0.949 214 S N 0.130 115.840 115.700 0.017 0.000 2.615 214 S HA 0.430 4.900 4.470 -0.000 0.000 0.269 214 S C -1.175 173.456 174.600 0.052 0.000 1.161 214 S CA -0.761 57.490 58.200 0.086 0.000 0.817 214 S CB 0.286 63.610 63.200 0.206 0.000 1.131 214 S HN 0.224 nan 8.310 nan 0.000 0.467 215 L N 3.159 124.456 121.223 0.124 0.000 2.525 215 L HA 0.182 4.522 4.340 -0.000 0.000 0.278 215 L C 0.922 177.820 176.870 0.048 0.000 1.218 215 L CA 0.006 54.925 54.840 0.131 0.000 0.878 215 L CB 0.093 42.368 42.059 0.361 0.000 1.127 215 L HN 0.698 nan 8.230 nan 0.000 0.492 216 K N 2.652 123.035 120.400 -0.028 0.000 2.188 216 K HA 0.113 4.433 4.320 -0.000 0.000 0.246 216 K C -0.245 176.259 176.600 -0.160 0.000 1.026 216 K CA -0.721 55.454 56.287 -0.188 0.000 0.871 216 K CB 0.325 32.635 32.500 -0.317 0.000 1.042 216 K HN 0.391 nan 8.250 nan 0.000 0.509 217 N N 0.085 118.654 118.700 -0.219 0.000 2.482 217 N HA 0.227 4.967 4.740 -0.000 0.000 0.260 217 N C -0.921 174.359 175.510 -0.384 0.000 1.236 217 N CA 0.105 53.110 53.050 -0.075 0.000 0.938 217 N CB 0.098 38.550 38.487 -0.059 0.000 1.128 217 N HN 0.377 nan 8.380 nan 0.000 0.448 218 F N -0.747 119.223 119.950 0.033 0.000 2.620 218 F HA 0.317 4.844 4.527 -0.000 0.000 0.320 218 F C 0.759 176.586 175.800 0.044 0.000 1.069 218 F CA -0.900 57.089 58.000 -0.019 0.000 0.953 218 F CB 1.208 40.148 39.000 -0.099 0.000 1.322 218 F HN 0.156 nan 8.300 nan 0.000 0.479 219 S N 1.083 116.919 115.700 0.227 0.000 2.568 219 S HA 0.426 4.896 4.470 -0.000 0.000 0.282 219 S C 0.126 174.842 174.600 0.193 0.000 1.338 219 S CA -0.602 57.690 58.200 0.153 0.000 1.045 219 S CB 0.671 63.928 63.200 0.095 0.000 0.873 219 S HN 0.726 nan 8.310 nan 0.000 0.516 220 A N 2.297 125.211 122.820 0.157 0.000 2.425 220 A HA 0.641 4.961 4.320 -0.000 0.000 0.242 220 A C 1.054 178.730 177.584 0.154 0.000 1.077 220 A CA 0.327 52.462 52.037 0.162 0.000 0.781 220 A CB -0.784 18.294 19.000 0.130 0.000 1.020 220 A HN 1.800 nan 8.150 nan 0.000 0.494 221 G N -0.559 108.348 108.800 0.178 0.000 2.757 221 G HA2 0.140 4.100 3.960 -0.000 0.000 0.638 221 G HA3 0.140 4.100 3.960 -0.000 0.000 0.638 221 G C 0.141 175.169 174.900 0.213 0.000 1.344 221 G CA -0.079 45.132 45.100 0.186 0.000 0.855 221 G HN 1.634 nan 8.290 nan 0.000 0.537 222 T N -0.386 114.284 114.554 0.193 0.000 2.860 222 T HA 0.674 5.024 4.350 -0.000 0.000 0.299 222 T C 0.847 175.553 174.700 0.010 0.000 1.045 222 T CA 1.211 63.349 62.100 0.064 0.000 1.071 222 T CB 0.286 69.135 68.868 -0.030 0.000 0.985 222 T HN 2.272 nan 8.240 nan 0.000 0.537 223 S N 1.641 117.308 115.700 -0.054 0.000 2.656 223 S HA 0.386 4.856 4.470 -0.000 0.000 0.273 223 S C -0.228 174.297 174.600 -0.125 0.000 1.168 223 S CA -0.481 57.670 58.200 -0.083 0.000 0.817 223 S CB 1.300 64.434 63.200 -0.109 0.000 1.146 223 S HN 0.714 nan 8.310 nan 0.000 0.475 224 D N -0.322 120.005 120.400 -0.122 0.000 2.328 224 D HA 0.043 4.683 4.640 -0.000 0.000 0.226 224 D C 0.587 176.810 176.300 -0.128 0.000 1.066 224 D CA -0.316 53.616 54.000 -0.113 0.000 0.861 224 D CB -0.367 40.383 40.800 -0.082 0.000 0.912 224 D HN 0.555 nan 8.370 nan 0.000 0.521 225 R N 1.269 121.643 120.500 -0.210 0.000 2.585 225 R HA -0.034 4.306 4.340 -0.000 0.000 0.275 225 R C 0.113 176.340 176.300 -0.121 0.000 1.018 225 R CA -0.089 55.837 56.100 -0.290 0.000 1.072 225 R CB 0.446 30.295 30.300 -0.752 0.000 0.953 225 R HN 0.018 nan 8.270 nan 0.000 0.419 226 E N 1.936 122.100 120.200 -0.060 0.000 2.415 226 E HA -0.003 4.347 4.350 -0.000 0.000 0.262 226 E C -0.192 176.508 176.600 0.167 0.000 1.038 226 E CA 0.223 56.654 56.400 0.052 0.000 0.921 226 E CB 0.837 30.571 29.700 0.056 0.000 0.950 226 E HN 0.563 nan 8.360 nan 0.000 0.438 227 S N 1.651 117.463 115.700 0.186 0.000 2.568 227 S HA 0.115 4.585 4.470 -0.000 0.000 0.282 227 S C 0.647 175.338 174.600 0.151 0.000 1.338 227 S CA -0.203 58.067 58.200 0.116 0.000 1.045 227 S CB 0.231 63.388 63.200 -0.073 0.000 0.873 227 S HN 0.285 nan 8.310 nan 0.000 0.516 228 I N 3.001 123.603 120.570 0.053 0.000 2.307 228 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 228 I C -0.842 175.307 176.117 0.054 0.000 1.021 228 I CA -0.209 61.173 61.300 0.136 0.000 1.224 228 I CB 0.372 38.462 38.000 0.151 0.000 1.376 228 I HN 0.454 nan 8.210 nan 0.000 0.470 229 F N 7.570 127.617 119.950 0.162 0.000 2.411 229 F HA 0.455 4.982 4.527 0.000 0.000 0.350 229 F C 0.113 176.042 175.800 0.215 0.000 1.114 229 F CA -0.384 57.690 58.000 0.124 0.000 1.135 229 F CB 0.712 39.742 39.000 0.049 0.000 1.120 229 F HN 0.304 nan 8.300 nan 0.000 0.495 230 F N 1.524 121.563 119.950 0.148 0.000 2.643 230 F HA 0.509 5.036 4.527 -0.000 0.000 0.314 230 F C -1.396 174.469 175.800 0.109 0.000 1.096 230 F CA -1.293 56.780 58.000 0.122 0.000 0.953 230 F CB 1.334 40.395 39.000 0.102 0.000 1.345 230 F HN 0.281 nan 8.300 nan 0.000 0.468 231 N N 0.951 119.771 118.700 0.200 0.000 2.408 231 N HA 0.152 4.892 4.740 -0.000 0.000 0.280 231 N C 0.701 176.353 175.510 0.236 0.000 1.002 231 N CA 0.337 53.431 53.050 0.073 0.000 0.907 231 N CB 2.086 40.625 38.487 0.086 0.000 1.161 231 N HN 0.901 nan 8.380 nan 0.000 0.488 232 S N 2.624 118.394 115.700 0.117 0.000 2.440 232 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 232 S C 1.081 175.847 174.600 0.276 0.000 1.010 232 S CA 1.018 59.391 58.200 0.290 0.000 0.972 232 S CB -0.553 62.760 63.200 0.189 0.000 0.774 232 S HN 0.739 nan 8.310 nan 0.000 0.501 233 H N 0.719 119.823 119.070 0.057 0.000 2.547 233 H HA 0.252 4.808 4.556 -0.000 0.000 0.266 233 H C 1.057 176.409 175.328 0.041 0.000 0.988 233 H CA 0.146 56.188 56.048 -0.010 0.000 1.147 233 H CB 0.068 29.758 29.762 -0.120 0.000 1.365 233 H HN 0.388 nan 8.280 nan 0.000 0.589 234 N N 0.049 118.875 118.700 0.210 0.000 2.336 234 N HA -0.018 4.722 4.740 -0.000 0.000 0.189 234 N C 1.262 176.857 175.510 0.141 0.000 1.113 234 N CA 0.258 53.402 53.050 0.157 0.000 0.858 234 N CB 1.034 39.617 38.487 0.160 0.000 0.970 234 N HN 0.186 nan 8.380 nan 0.000 0.471 235 V N -0.945 119.074 119.914 0.175 0.000 2.806 235 V HA 0.152 4.272 4.120 -0.000 0.000 0.239 235 V C 0.979 177.133 176.094 0.099 0.000 1.113 235 V CA 0.832 63.210 62.300 0.131 0.000 1.137 235 V CB 0.430 32.352 31.823 0.164 0.000 0.865 235 V HN 0.030 nan 8.190 nan 0.000 0.482 236 S N -0.233 115.539 115.700 0.120 0.000 2.843 236 S HA 0.306 4.776 4.470 -0.000 0.000 0.249 236 S C 0.206 174.834 174.600 0.046 0.000 1.047 236 S CA -0.424 57.822 58.200 0.076 0.000 1.042 236 S CB 0.199 63.452 63.200 0.087 0.000 0.936 236 S HN 0.197 nan 8.310 nan 0.000 0.531 237 K N 2.139 122.558 120.400 0.032 0.000 2.090 237 K HA 0.347 4.667 4.320 -0.000 0.000 0.250 237 K C -1.953 174.648 176.600 0.003 0.000 1.004 237 K CA -2.308 53.973 56.287 -0.010 0.000 0.919 237 K CB 0.183 32.657 32.500 -0.043 0.000 1.045 237 K HN -0.150 nan 8.250 nan 0.000 0.471 238 P HA -0.145 nan 4.420 nan 0.000 0.216 238 P C 0.377 177.679 177.300 0.003 0.000 1.153 238 P CA 1.458 64.561 63.100 0.005 0.000 0.858 238 P CB 0.368 32.069 31.700 0.001 0.000 0.789 239 E N -0.943 119.257 120.200 0.000 0.000 2.479 239 E HA 0.111 4.461 4.350 -0.000 0.000 0.193 239 E C 0.266 176.872 176.600 0.010 0.000 1.049 239 E CA 0.147 56.549 56.400 0.003 0.000 0.870 239 E CB -0.285 29.415 29.700 -0.000 0.000 0.944 239 E HN 0.178 nan 8.360 nan 0.000 0.492 240 S N 1.649 117.358 115.700 0.015 0.000 2.546 240 S HA 0.076 4.546 4.470 -0.000 0.000 0.290 240 S C 0.710 175.322 174.600 0.020 0.000 1.290 240 S CA 0.163 58.379 58.200 0.027 0.000 1.069 240 S CB 0.370 63.594 63.200 0.040 0.000 0.846 240 S HN 0.259 nan 8.310 nan 0.000 0.495 241 S N 0.658 116.372 115.700 0.023 0.000 2.598 241 S HA 0.278 4.748 4.470 -0.000 0.000 0.209 241 S C -0.088 174.523 174.600 0.019 0.000 1.029 241 S CA -0.680 57.529 58.200 0.015 0.000 1.172 241 S CB 0.121 63.328 63.200 0.011 0.000 1.427 241 S HN 0.644 nan 8.310 nan 0.000 0.418 242 S N 0.314 116.029 115.700 0.025 0.000 2.601 242 S HA 0.420 4.890 4.470 -0.000 0.000 0.271 242 S C 1.298 175.905 174.600 0.013 0.000 1.305 242 S CA -0.178 58.039 58.200 0.029 0.000 1.022 242 S CB 1.331 64.558 63.200 0.046 0.000 0.940 242 S HN 0.715 nan 8.310 nan 0.000 0.525 243 V N 3.786 123.708 119.914 0.014 0.000 2.688 243 V HA -0.086 4.034 4.120 -0.000 0.000 0.256 243 V C 1.931 178.018 176.094 -0.012 0.000 1.084 243 V CA 1.822 64.123 62.300 0.001 0.000 1.103 243 V CB -0.855 30.973 31.823 0.009 0.000 0.688 243 V HN 0.869 nan 8.190 nan 0.000 0.480 244 L N 0.364 121.587 121.223 0.001 0.000 2.456 244 L HA -0.062 4.278 4.340 -0.000 0.000 0.224 244 L C 2.238 179.083 176.870 -0.041 0.000 1.148 244 L CA 1.708 56.542 54.840 -0.010 0.000 0.825 244 L CB -0.613 41.427 42.059 -0.033 0.000 0.937 244 L HN 0.603 nan 8.230 nan 0.000 0.450 245 T N -4.806 109.727 114.554 -0.034 0.000 3.069 245 T HA 0.124 4.474 4.350 -0.000 0.000 0.252 245 T C 0.529 175.198 174.700 -0.050 0.000 1.053 245 T CA -0.350 61.727 62.100 -0.037 0.000 0.964 245 T CB -0.010 68.849 68.868 -0.015 0.000 1.005 245 T HN 0.209 nan 8.240 nan 0.000 0.532 246 E N 1.709 121.874 120.200 -0.058 0.000 2.146 246 E HA 0.439 4.788 4.350 -0.000 0.000 0.282 246 E C -0.547 176.001 176.600 -0.086 0.000 0.989 246 E CA -0.551 55.815 56.400 -0.057 0.000 0.799 246 E CB 1.394 31.067 29.700 -0.044 0.000 1.088 246 E HN 0.398 nan 8.360 nan 0.000 0.397 247 L N 3.329 124.510 121.223 -0.069 0.000 2.485 247 L HA -0.046 4.294 4.340 -0.000 0.000 0.275 247 L C 1.087 177.909 176.870 -0.081 0.000 1.207 247 L CA 0.019 54.811 54.840 -0.080 0.000 0.855 247 L CB 0.376 42.422 42.059 -0.021 0.000 1.114 247 L HN 0.605 nan 8.230 nan 0.000 0.485 248 D N 1.558 121.891 120.400 -0.111 0.000 2.234 248 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 248 D C 0.495 176.763 176.300 -0.053 0.000 0.962 248 D CA 1.250 55.195 54.000 -0.092 0.000 0.855 248 D CB 0.363 41.088 40.800 -0.126 0.000 0.951 248 D HN 0.346 nan 8.370 nan 0.000 0.500 249 K N 0.509 120.887 120.400 -0.035 0.000 2.570 249 K HA 0.165 4.485 4.320 -0.000 0.000 0.256 249 K C -1.605 175.018 176.600 0.038 0.000 0.939 249 K CA -0.578 55.706 56.287 -0.005 0.000 0.833 249 K CB 1.782 34.277 32.500 -0.010 0.000 1.318 249 K HN -0.279 nan 8.250 nan 0.000 0.433 250 I N 4.968 125.576 120.570 0.063 0.000 2.379 250 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 250 I C 0.190 176.408 176.117 0.169 0.000 1.063 250 I CA 0.382 61.772 61.300 0.149 0.000 1.351 250 I CB 0.022 38.062 38.000 0.066 0.000 1.410 250 I HN 0.712 nan 8.210 nan 0.000 0.505 251 E N 4.668 125.019 120.200 0.251 0.000 2.409 251 E HA 0.656 5.006 4.350 -0.000 0.000 0.280 251 E C -0.273 176.397 176.600 0.117 0.000 1.079 251 E CA -0.880 55.625 56.400 0.174 0.000 0.840 251 E CB 1.666 31.408 29.700 0.071 0.000 1.309 251 E HN 0.692 nan 8.360 nan 0.000 0.447 252 G N -0.250 108.597 108.800 0.078 0.000 2.627 252 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 252 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 252 G C -0.727 174.129 174.900 -0.073 0.000 1.331 252 G CA -0.486 44.589 45.100 -0.042 0.000 0.891 252 G HN 0.817 nan 8.290 nan 0.000 0.539 253 V N 0.622 120.436 119.914 -0.167 0.000 2.455 253 V HA 0.528 4.648 4.120 -0.000 0.000 0.273 253 V C -0.111 175.800 176.094 -0.305 0.000 1.045 253 V CA 0.382 62.611 62.300 -0.118 0.000 0.976 253 V CB 0.516 32.288 31.823 -0.084 0.000 0.993 253 V HN 0.549 nan 8.190 nan 0.000 0.475 254 F N 4.029 123.988 119.950 0.015 0.000 2.434 254 F HA 0.588 5.115 4.527 0.000 0.000 0.355 254 F C 0.439 176.257 175.800 0.030 0.000 1.115 254 F CA -0.332 57.687 58.000 0.033 0.000 1.010 254 F CB 1.258 40.275 39.000 0.029 0.000 1.234 254 F HN 0.428 nan 8.300 nan 0.000 0.439 255 E N 2.259 122.550 120.200 0.151 0.000 2.413 255 E HA 0.444 4.794 4.350 -0.000 0.000 0.277 255 E C -0.720 175.868 176.600 -0.019 0.000 0.958 255 E CA -1.089 55.348 56.400 0.061 0.000 0.779 255 E CB 2.766 32.450 29.700 -0.026 0.000 1.278 255 E HN 0.514 nan 8.360 nan 0.000 0.456 256 R N 0.991 121.421 120.500 -0.117 0.000 2.528 256 R HA 0.427 4.767 4.340 -0.000 0.000 0.271 256 R C -2.087 173.962 176.300 -0.418 0.000 1.056 256 R CA -1.612 54.224 56.100 -0.439 0.000 1.117 256 R CB 0.018 30.178 30.300 -0.232 0.000 1.085 256 R HN 0.170 nan 8.270 nan 0.000 0.530 257 P HA -0.021 nan 4.420 nan 0.000 0.271 257 P C -0.579 176.751 177.300 0.050 0.000 1.218 257 P CA -0.202 62.808 63.100 -0.150 0.000 0.780 257 P CB 0.776 32.395 31.700 -0.135 0.000 0.901 258 S N 1.325 117.219 115.700 0.322 0.000 2.510 258 S HA 0.020 4.490 4.470 -0.000 0.000 0.279 258 S C 0.969 175.573 174.600 0.007 0.000 1.284 258 S CA -0.292 57.967 58.200 0.099 0.000 1.059 258 S CB -0.307 62.924 63.200 0.052 0.000 0.901 258 S HN 0.278 nan 8.310 nan 0.000 0.491 259 D N 4.114 124.540 120.400 0.043 0.000 2.178 259 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 259 D C 1.631 177.954 176.300 0.040 0.000 0.974 259 D CA 1.208 55.262 54.000 0.090 0.000 0.841 259 D CB 0.055 40.953 40.800 0.164 0.000 0.953 259 D HN 0.775 nan 8.370 nan 0.000 0.478 260 E N 0.484 120.688 120.200 0.006 0.000 2.070 260 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 260 E C 2.328 178.880 176.600 -0.080 0.000 1.004 260 E CA 0.800 57.188 56.400 -0.021 0.000 0.805 260 E CB 0.058 29.744 29.700 -0.024 0.000 0.744 260 E HN 0.105 nan 8.360 nan 0.000 0.451 261 V N 1.392 121.209 119.914 -0.162 0.000 2.358 261 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 261 V C 2.248 178.205 176.094 -0.227 0.000 1.047 261 V CA 1.481 63.619 62.300 -0.269 0.000 1.035 261 V CB -0.377 31.076 31.823 -0.617 0.000 0.658 261 V HN 0.247 nan 8.190 nan 0.000 0.452 262 I N -0.515 119.918 120.570 -0.229 0.000 2.226 262 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 262 I C 2.758 178.722 176.117 -0.255 0.000 1.100 262 I CA 1.560 62.670 61.300 -0.318 0.000 1.374 262 I CB -0.468 37.192 38.000 -0.565 0.000 1.057 262 I HN 0.197 nan 8.210 nan 0.000 0.413 263 R N 0.933 121.365 120.500 -0.114 0.000 2.081 263 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 263 R C 2.250 178.545 176.300 -0.008 0.000 1.131 263 R CA 1.884 57.990 56.100 0.009 0.000 0.960 263 R CB -0.396 29.955 30.300 0.085 0.000 0.856 263 R HN 0.600 nan 8.270 nan 0.000 0.436 264 E N 0.937 121.116 120.200 -0.035 0.000 2.106 264 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 264 E C 2.015 178.607 176.600 -0.013 0.000 0.984 264 E CA 0.908 57.295 56.400 -0.021 0.000 0.806 264 E CB -0.391 29.285 29.700 -0.039 0.000 0.750 264 E HN 0.281 nan 8.360 nan 0.000 0.458 265 L N 1.363 122.560 121.223 -0.044 0.000 2.046 265 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 265 L C 2.936 179.832 176.870 0.043 0.000 1.077 265 L CA 1.338 56.169 54.840 -0.016 0.000 0.747 265 L CB -0.522 41.507 42.059 -0.051 0.000 0.896 265 L HN 0.234 nan 8.230 nan 0.000 0.432 266 S N -0.008 115.713 115.700 0.036 0.000 2.348 266 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 266 S C 2.175 176.871 174.600 0.160 0.000 1.033 266 S CA 1.231 59.520 58.200 0.148 0.000 1.010 266 S CB -0.105 63.130 63.200 0.059 0.000 0.891 266 S HN 0.292 nan 8.310 nan 0.000 0.442 267 R N 0.660 121.217 120.500 0.095 0.000 2.096 267 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 267 R C 2.643 178.984 176.300 0.069 0.000 1.139 267 R CA 1.502 57.651 56.100 0.082 0.000 0.952 267 R CB -0.748 29.588 30.300 0.061 0.000 0.854 267 R HN 0.548 nan 8.270 nan 0.000 0.436 268 A N 1.037 123.892 122.820 0.059 0.000 1.898 268 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 268 A C 2.213 179.805 177.584 0.013 0.000 1.181 268 A CA 1.030 53.101 52.037 0.056 0.000 0.620 268 A CB -0.446 18.596 19.000 0.070 0.000 0.819 268 A HN 0.168 nan 8.150 nan 0.000 0.442 269 L N -1.105 120.114 121.223 -0.007 0.000 2.056 269 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 269 L C 2.895 179.661 176.870 -0.173 0.000 1.078 269 L CA 1.416 56.181 54.840 -0.125 0.000 0.749 269 L CB -0.434 41.502 42.059 -0.204 0.000 0.901 269 L HN 0.344 nan 8.230 nan 0.000 0.433 270 R N -0.565 119.899 120.500 -0.060 0.000 2.081 270 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 270 R C 2.302 178.598 176.300 -0.007 0.000 1.131 270 R CA 1.392 57.480 56.100 -0.019 0.000 0.960 270 R CB -0.237 30.128 30.300 0.109 0.000 0.856 270 R HN 0.230 nan 8.270 nan 0.000 0.436 271 Q N 0.240 120.049 119.800 0.014 0.000 2.172 271 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 271 Q C 1.758 177.756 176.000 -0.003 0.000 0.964 271 Q CA 1.631 57.446 55.803 0.021 0.000 0.855 271 Q CB 0.064 28.827 28.738 0.041 0.000 0.918 271 Q HN 0.334 nan 8.270 nan 0.000 0.444 272 A N -0.558 122.247 122.820 -0.025 0.000 1.935 272 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 272 A C 1.865 179.416 177.584 -0.054 0.000 1.178 272 A CA 0.780 52.790 52.037 -0.044 0.000 0.640 272 A CB -0.256 18.710 19.000 -0.057 0.000 0.825 272 A HN 0.412 nan 8.150 nan 0.000 0.447 273 L N -1.897 119.280 121.223 -0.078 0.000 2.463 273 L HA 0.209 4.549 4.340 -0.000 0.000 0.219 273 L C 1.646 178.483 176.870 -0.054 0.000 1.088 273 L CA 0.723 55.512 54.840 -0.084 0.000 0.849 273 L CB 0.134 42.101 42.059 -0.154 0.000 1.012 273 L HN 0.584 nan 8.230 nan 0.000 0.468 274 G N 0.922 109.698 108.800 -0.040 0.000 2.143 274 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 274 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 274 G C 0.301 175.209 174.900 0.012 0.000 0.991 274 G CA 0.341 45.445 45.100 0.006 0.000 0.689 274 G HN 0.258 nan 8.290 nan 0.000 0.522 275 V N -1.761 118.117 119.914 -0.059 0.000 3.036 275 V HA 0.908 5.028 4.120 -0.000 0.000 0.308 275 V C 1.005 177.132 176.094 0.054 0.000 1.070 275 V CA 0.814 63.082 62.300 -0.053 0.000 1.056 275 V CB 1.644 33.314 31.823 -0.255 0.000 1.084 275 V HN 1.245 nan 8.190 nan 0.000 0.471 276 S N 1.359 117.151 115.700 0.153 0.000 2.658 276 S HA 0.351 4.821 4.470 -0.000 0.000 0.277 276 S C 0.097 174.781 174.600 0.139 0.000 1.078 276 S CA -0.247 58.018 58.200 0.109 0.000 1.124 276 S CB -0.217 62.903 63.200 -0.133 0.000 1.016 276 S HN 0.596 nan 8.310 nan 0.000 0.543 277 L N 3.524 124.848 121.223 0.168 0.000 2.356 277 L HA 0.744 5.084 4.340 -0.000 0.000 0.264 277 L C -1.039 176.023 176.870 0.320 0.000 1.029 277 L CA -0.770 54.111 54.840 0.069 0.000 0.897 277 L CB 0.707 42.523 42.059 -0.404 0.000 1.256 277 L HN 0.507 nan 8.230 nan 0.000 0.444 278 F N 0.189 120.224 119.950 0.141 0.000 2.713 278 F HA 0.918 5.445 4.527 0.000 0.000 0.311 278 F C -0.328 175.513 175.800 0.069 0.000 1.141 278 F CA -1.137 56.922 58.000 0.098 0.000 0.939 278 F CB 1.267 40.295 39.000 0.047 0.000 1.325 278 F HN 0.169 nan 8.300 nan 0.000 0.453 279 G N 0.974 109.792 108.800 0.029 0.000 2.482 279 G HA2 0.691 4.651 3.960 -0.000 0.000 0.317 279 G HA3 0.691 4.651 3.960 -0.000 0.000 0.317 279 G C -1.541 173.347 174.900 -0.019 0.000 1.241 279 G CA -1.100 43.892 45.100 -0.181 0.000 0.967 279 G HN 1.108 nan 8.290 nan 0.000 0.482 280 I N -1.072 119.421 120.570 -0.128 0.000 2.509 280 I HA 0.574 4.744 4.170 -0.000 0.000 0.293 280 I C -1.528 174.505 176.117 -0.139 0.000 1.020 280 I CA -1.117 60.154 61.300 -0.049 0.000 1.088 280 I CB 2.666 40.679 38.000 0.021 0.000 1.267 280 I HN 0.081 nan 8.210 nan 0.000 0.430 281 D N 6.831 127.171 120.400 -0.100 0.000 2.317 281 D HA 0.566 5.206 4.640 -0.000 0.000 0.234 281 D C -0.399 175.849 176.300 -0.088 0.000 1.112 281 D CA 0.131 54.064 54.000 -0.111 0.000 0.840 281 D CB 2.005 42.751 40.800 -0.090 0.000 1.078 281 D HN 0.463 nan 8.370 nan 0.000 0.486 282 I N 3.437 123.979 120.570 -0.046 0.000 2.441 282 I HA 0.422 4.592 4.170 -0.000 0.000 0.295 282 I C 0.239 176.369 176.117 0.023 0.000 0.994 282 I CA -0.955 60.342 61.300 -0.006 0.000 1.144 282 I CB 1.403 39.435 38.000 0.054 0.000 1.314 282 I HN 0.233 nan 8.210 nan 0.000 0.445 283 I N 3.885 124.414 120.570 -0.068 0.000 2.740 283 I HA 0.588 4.758 4.170 -0.000 0.000 0.303 283 I C -1.135 174.949 176.117 -0.056 0.000 1.044 283 I CA -0.923 60.324 61.300 -0.089 0.000 1.064 283 I CB 2.350 40.062 38.000 -0.481 0.000 1.249 283 I HN 0.231 nan 8.210 nan 0.000 0.433 284 I N 3.744 124.318 120.570 0.006 0.000 2.339 284 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 284 I C 0.081 176.168 176.117 -0.050 0.000 0.994 284 I CA -0.354 60.893 61.300 -0.087 0.000 1.191 284 I CB 0.891 38.826 38.000 -0.108 0.000 1.343 284 I HN 0.723 nan 8.210 nan 0.000 0.458 285 N N 6.029 124.687 118.700 -0.070 0.000 2.411 285 N HA -0.112 4.628 4.740 -0.000 0.000 0.265 285 N C 0.927 176.401 175.510 -0.060 0.000 1.266 285 N CA 0.274 53.298 53.050 -0.043 0.000 0.889 285 N CB 0.590 39.055 38.487 -0.036 0.000 1.069 285 N HN 0.551 nan 8.380 nan 0.000 0.476 286 N N 3.300 121.962 118.700 -0.064 0.000 2.521 286 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 286 N C 0.585 176.043 175.510 -0.087 0.000 1.146 286 N CA 0.887 53.858 53.050 -0.131 0.000 0.893 286 N CB 0.180 38.544 38.487 -0.204 0.000 0.975 286 N HN 0.640 nan 8.380 nan 0.000 0.451 287 Q N -0.607 119.167 119.800 -0.042 0.000 2.499 287 Q HA 0.051 4.391 4.340 -0.000 0.000 0.213 287 Q C 1.657 177.647 176.000 -0.016 0.000 0.929 287 Q CA 1.299 57.090 55.803 -0.020 0.000 0.904 287 Q CB 0.295 29.035 28.738 0.002 0.000 1.052 287 Q HN 0.574 nan 8.270 nan 0.000 0.589 288 T N -3.247 111.297 114.554 -0.015 0.000 3.035 288 T HA 0.163 4.513 4.350 -0.000 0.000 0.259 288 T C 1.508 176.196 174.700 -0.020 0.000 1.078 288 T CA 0.926 63.020 62.100 -0.010 0.000 1.132 288 T CB 0.326 69.192 68.868 -0.003 0.000 0.900 288 T HN 0.462 nan 8.240 nan 0.000 0.480 289 G N 1.034 109.807 108.800 -0.044 0.000 2.179 289 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 289 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 289 G C -0.039 174.805 174.900 -0.093 0.000 0.977 289 G CA 0.178 45.235 45.100 -0.070 0.000 0.641 289 G HN 0.704 nan 8.290 nan 0.000 0.533 290 Q N 0.148 119.921 119.800 -0.044 0.000 2.394 290 Q HA 0.415 4.755 4.340 -0.000 0.000 0.248 290 Q C -0.047 175.925 176.000 -0.046 0.000 0.992 290 Q CA -0.234 55.576 55.803 0.011 0.000 0.888 290 Q CB 0.374 29.130 28.738 0.029 0.000 1.257 290 Q HN 0.630 nan 8.270 nan 0.000 0.462 291 H N -0.107 118.936 119.070 -0.046 0.000 2.610 291 H HA 0.440 4.996 4.556 0.000 0.000 0.336 291 H C -0.685 174.600 175.328 -0.071 0.000 1.087 291 H CA -0.156 55.857 56.048 -0.059 0.000 1.405 291 H CB 0.957 30.678 29.762 -0.067 0.000 1.460 291 H HN 0.607 nan 8.280 nan 0.000 0.538 292 A N 3.234 126.057 122.820 0.006 0.000 2.343 292 A HA 0.517 4.837 4.320 -0.000 0.000 0.316 292 A C -0.792 176.735 177.584 -0.094 0.000 1.104 292 A CA -0.777 51.222 52.037 -0.063 0.000 0.768 292 A CB 0.871 19.799 19.000 -0.120 0.000 1.213 292 A HN 0.525 nan 8.150 nan 0.000 0.456 293 V N 4.167 124.014 119.914 -0.113 0.000 2.385 293 V HA 0.209 4.329 4.120 -0.000 0.000 0.269 293 V C 0.955 176.904 176.094 -0.242 0.000 1.043 293 V CA 0.295 62.512 62.300 -0.138 0.000 0.906 293 V CB 0.552 32.310 31.823 -0.108 0.000 0.995 293 V HN 0.840 nan 8.190 nan 0.000 0.467 294 I N -0.022 120.411 120.570 -0.228 0.000 4.082 294 I HA 0.600 4.770 4.170 -0.000 0.000 0.337 294 I C 0.056 176.068 176.117 -0.175 0.000 1.352 294 I CA 0.152 61.272 61.300 -0.299 0.000 1.097 294 I CB 0.739 38.588 38.000 -0.251 0.000 1.048 294 I HN 0.579 nan 8.210 nan 0.000 0.393 295 D N 1.092 121.457 120.400 -0.058 0.000 2.734 295 D HA 0.467 5.107 4.640 -0.000 0.000 0.224 295 D C -1.729 174.618 176.300 0.079 0.000 1.222 295 D CA -0.325 53.735 54.000 0.100 0.000 0.761 295 D CB 2.647 43.496 40.800 0.081 0.000 1.569 295 D HN 0.261 nan 8.370 nan 0.000 0.477 296 I N 2.547 123.196 120.570 0.131 0.000 2.569 296 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 296 I C -1.667 174.528 176.117 0.131 0.000 1.088 296 I CA -0.570 60.804 61.300 0.123 0.000 1.047 296 I CB 1.396 39.460 38.000 0.108 0.000 1.237 296 I HN 0.258 nan 8.210 nan 0.000 0.421 297 N N 6.165 124.960 118.700 0.158 0.000 2.295 297 N HA 0.517 5.257 4.740 -0.000 0.000 0.293 297 N C -0.850 174.777 175.510 0.196 0.000 1.040 297 N CA -0.525 52.620 53.050 0.158 0.000 0.840 297 N CB 2.367 40.948 38.487 0.157 0.000 1.468 297 N HN 0.648 nan 8.380 nan 0.000 0.478 298 A N 1.561 124.469 122.820 0.147 0.000 2.409 298 A HA 0.332 4.652 4.320 -0.000 0.000 0.262 298 A C 0.318 178.062 177.584 0.266 0.000 1.113 298 A CA -0.280 51.870 52.037 0.189 0.000 0.790 298 A CB -0.428 18.638 19.000 0.110 0.000 1.046 298 A HN 0.859 nan 8.150 nan 0.000 0.496 299 F N 1.723 121.769 119.950 0.160 0.000 2.635 299 F HA -0.176 4.351 4.527 0.000 0.000 0.228 299 F C -1.616 174.268 175.800 0.140 0.000 1.029 299 F CA -0.165 57.954 58.000 0.199 0.000 0.907 299 F CB -0.327 38.740 39.000 0.112 0.000 0.893 299 F HN 0.555 nan 8.300 nan 0.000 0.845 300 P HA 0.126 nan 4.420 nan 0.000 0.318 300 P C 0.827 178.176 177.300 0.080 0.000 1.309 300 P CA 0.707 63.891 63.100 0.140 0.000 0.736 300 P CB 0.419 32.185 31.700 0.109 0.000 1.440 301 G N -2.627 106.149 108.800 -0.040 0.000 2.603 301 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.214 301 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.214 301 G C -0.064 174.685 174.900 -0.253 0.000 1.140 301 G CA -0.009 45.032 45.100 -0.099 0.000 0.800 301 G HN 0.437 nan 8.290 nan 0.000 0.533 302 Y N 0.333 120.167 120.300 -0.777 0.000 4.079 302 Y HA -0.197 4.353 4.550 -0.000 0.000 0.223 302 Y C 0.619 175.966 175.900 -0.922 0.000 1.155 302 Y CA 0.441 57.725 58.100 -1.361 0.000 1.805 302 Y CB -2.242 35.639 38.460 -0.964 0.000 1.571 302 Y HN 0.318 nan 8.280 nan 0.000 0.654 303 E N 0.746 120.631 120.200 -0.524 0.000 2.328 303 E HA 0.290 4.640 4.350 -0.000 0.000 0.265 303 E C 1.290 177.804 176.600 -0.145 0.000 1.057 303 E CA 0.858 57.119 56.400 -0.232 0.000 0.916 303 E CB 0.417 30.050 29.700 -0.111 0.000 0.993 303 E HN 0.569 nan 8.360 nan 0.000 0.446 304 G N 2.220 110.959 108.800 -0.103 0.000 2.163 304 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.213 304 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.213 304 G C 0.062 174.961 174.900 -0.003 0.000 0.991 304 G CA -0.271 44.820 45.100 -0.015 0.000 0.653 304 G HN 0.422 nan 8.290 nan 0.000 0.518 305 V N 2.200 122.068 119.914 -0.076 0.000 2.333 305 V HA 0.605 4.725 4.120 -0.000 0.000 0.274 305 V C 0.802 176.880 176.094 -0.026 0.000 1.028 305 V CA -0.173 62.120 62.300 -0.011 0.000 0.851 305 V CB 1.325 33.150 31.823 0.003 0.000 1.000 305 V HN 0.345 nan 8.190 nan 0.000 0.456 306 S N 3.640 119.337 115.700 -0.005 0.000 2.614 306 S HA 0.331 4.801 4.470 -0.000 0.000 0.265 306 S C 0.702 175.292 174.600 -0.017 0.000 1.303 306 S CA -0.445 57.738 58.200 -0.028 0.000 1.000 306 S CB 0.523 63.713 63.200 -0.016 0.000 0.935 306 S HN 0.854 nan 8.310 nan 0.000 0.551 307 E N -0.597 119.578 120.200 -0.043 0.000 3.286 307 E HA -0.216 4.134 4.350 -0.000 0.000 0.292 307 E C 0.289 176.871 176.600 -0.030 0.000 0.928 307 E CA 0.448 56.827 56.400 -0.035 0.000 0.982 307 E CB -1.802 27.877 29.700 -0.036 0.000 1.500 307 E HN 0.695 nan 8.360 nan 0.000 0.441 308 F N 0.336 120.169 119.950 -0.194 0.000 2.102 308 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 308 F C 1.895 177.669 175.800 -0.043 0.000 1.105 308 F CA 1.618 59.486 58.000 -0.220 0.000 1.239 308 F CB -0.187 38.606 39.000 -0.344 0.000 0.991 308 F HN 0.030 nan 8.300 nan 0.000 0.474 309 F N 0.942 120.808 119.950 -0.140 0.000 2.095 309 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 309 F C 2.698 178.467 175.800 -0.051 0.000 1.104 309 F CA 1.711 59.671 58.000 -0.067 0.000 1.232 309 F CB -1.852 37.243 39.000 0.158 0.000 0.987 309 F HN -0.057 nan 8.300 nan 0.000 0.475 310 T N -0.197 114.431 114.554 0.123 0.000 2.684 310 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 310 T C 1.520 176.162 174.700 -0.097 0.000 1.036 310 T CA 1.751 63.858 62.100 0.011 0.000 1.148 310 T CB -0.365 68.493 68.868 -0.017 0.000 0.863 310 T HN 0.128 nan 8.240 nan 0.000 0.436 311 D N 0.763 121.062 120.400 -0.168 0.000 2.144 311 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 311 D C 2.022 178.176 176.300 -0.243 0.000 0.978 311 D CA 0.490 54.354 54.000 -0.226 0.000 0.833 311 D CB -0.431 40.242 40.800 -0.213 0.000 0.961 311 D HN 0.170 nan 8.370 nan 0.000 0.470 312 L N 0.519 121.505 121.223 -0.395 0.000 2.027 312 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 312 L C 2.088 178.933 176.870 -0.043 0.000 1.074 312 L CA 1.247 55.846 54.840 -0.402 0.000 0.745 312 L CB -0.757 40.727 42.059 -0.960 0.000 0.898 312 L HN -0.021 nan 8.230 nan 0.000 0.433 313 L N -0.043 121.245 121.223 0.108 0.000 2.083 313 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 313 L C 2.252 179.132 176.870 0.017 0.000 1.083 313 L CA 1.597 56.509 54.840 0.120 0.000 0.752 313 L CB -0.962 41.130 42.059 0.055 0.000 0.899 313 L HN 0.368 nan 8.230 nan 0.000 0.433 314 N N -1.398 117.273 118.700 -0.048 0.000 2.188 314 N HA -0.221 4.519 4.740 -0.000 0.000 0.184 314 N C 1.889 177.394 175.510 -0.008 0.000 1.018 314 N CA 1.328 54.325 53.050 -0.088 0.000 0.858 314 N CB -0.345 37.921 38.487 -0.369 0.000 0.989 314 N HN 0.508 nan 8.380 nan 0.000 0.426 315 H N 0.877 119.894 119.070 -0.089 0.000 2.353 315 H HA 0.123 4.679 4.556 -0.000 0.000 0.300 315 H C 2.035 177.356 175.328 -0.011 0.000 1.090 315 H CA 1.264 57.283 56.048 -0.048 0.000 1.327 315 H CB -0.298 29.417 29.762 -0.078 0.000 1.383 315 H HN 0.136 nan 8.280 nan 0.000 0.508 316 I N 0.021 120.536 120.570 -0.092 0.000 2.208 316 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 316 I C 2.678 178.738 176.117 -0.094 0.000 1.097 316 I CA 1.136 62.383 61.300 -0.089 0.000 1.363 316 I CB -0.494 37.534 38.000 0.047 0.000 1.051 316 I HN 0.409 nan 8.210 nan 0.000 0.413 317 A N 0.187 122.981 122.820 -0.044 0.000 1.902 317 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 317 A C 2.380 179.906 177.584 -0.097 0.000 1.181 317 A CA 2.376 54.406 52.037 -0.013 0.000 0.623 317 A CB -1.033 17.994 19.000 0.045 0.000 0.818 317 A HN 0.376 nan 8.150 nan 0.000 0.443 318 T N -0.211 114.279 114.554 -0.106 0.000 2.708 318 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 318 T C 1.888 176.462 174.700 -0.210 0.000 1.037 318 T CA 1.751 63.773 62.100 -0.130 0.000 1.146 318 T CB -0.428 68.422 68.868 -0.030 0.000 0.865 318 T HN 0.184 nan 8.240 nan 0.000 0.435 319 V N 1.425 121.166 119.914 -0.288 0.000 2.427 319 V HA -0.072 4.048 4.120 -0.000 0.000 0.248 319 V C 2.449 178.449 176.094 -0.156 0.000 1.051 319 V CA 1.256 63.420 62.300 -0.228 0.000 1.048 319 V CB -0.774 30.881 31.823 -0.281 0.000 0.666 319 V HN 0.406 nan 8.190 nan 0.000 0.456 320 L N -0.220 120.917 121.223 -0.144 0.000 2.046 320 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 320 L C 2.693 179.411 176.870 -0.253 0.000 1.077 320 L CA 1.988 56.775 54.840 -0.089 0.000 0.747 320 L CB -0.582 41.492 42.059 0.025 0.000 0.896 320 L HN 0.380 nan 8.230 nan 0.000 0.432 321 Q N 0.021 119.471 119.800 -0.582 0.000 2.084 321 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 321 Q C 2.176 177.901 176.000 -0.458 0.000 0.978 321 Q CA 1.718 56.874 55.803 -1.078 0.000 0.844 321 Q CB -0.260 27.865 28.738 -1.022 0.000 0.898 321 Q HN 0.514 nan 8.270 nan 0.000 0.426 322 G N 0.693 109.331 108.800 -0.270 0.000 2.440 322 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 322 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 322 G C 1.253 176.102 174.900 -0.086 0.000 1.154 322 G CA 0.935 45.953 45.100 -0.136 0.000 0.767 322 G HN 0.479 nan 8.290 nan 0.000 0.552 323 Q N 0.087 119.840 119.800 -0.080 0.000 2.046 323 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 323 Q C 2.686 178.685 176.000 -0.002 0.000 0.975 323 Q CA 1.621 57.409 55.803 -0.025 0.000 0.836 323 Q CB -0.329 28.405 28.738 -0.006 0.000 0.896 323 Q HN 0.444 nan 8.270 nan 0.000 0.428 324 S N -0.496 115.207 115.700 0.005 0.000 2.399 324 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 324 S C 1.693 176.337 174.600 0.072 0.000 1.022 324 S CA 1.669 59.925 58.200 0.093 0.000 0.983 324 S CB -0.241 63.129 63.200 0.284 0.000 0.803 324 S HN 0.682 nan 8.310 nan 0.000 0.480 325 T N -1.788 112.776 114.554 0.016 0.000 3.134 325 T HA 0.657 5.007 4.350 -0.000 0.000 0.260 325 T C 0.545 175.251 174.700 0.010 0.000 1.027 325 T CA 0.616 62.732 62.100 0.025 0.000 0.913 325 T CB 0.032 68.909 68.868 0.014 0.000 1.046 325 T HN 1.042 nan 8.240 nan 0.000 0.553 326 A N 1.741 124.563 122.820 0.004 0.000 2.734 326 A HA -0.105 4.215 4.320 -0.000 0.000 0.296 326 A C 0.920 178.506 177.584 0.003 0.000 1.474 326 A CA 0.763 52.804 52.037 0.006 0.000 0.735 326 A CB -2.449 16.559 19.000 0.013 0.000 1.062 326 A HN 0.483 nan 8.150 nan 0.000 0.463 327 M N -0.126 119.470 119.600 -0.007 0.000 2.729 327 M HA 0.277 4.757 4.480 -0.000 0.000 0.229 327 M C 1.071 177.374 176.300 0.006 0.000 1.280 327 M CA 0.480 55.778 55.300 -0.003 0.000 1.012 327 M CB -1.409 31.182 32.600 -0.015 0.000 1.603 327 M HN 1.050 nan 8.290 nan 0.000 0.452 328 A N 1.085 123.910 122.820 0.008 0.000 2.511 328 A HA 0.518 4.838 4.320 -0.000 0.000 0.242 328 A C 0.702 178.295 177.584 0.016 0.000 1.069 328 A CA -0.078 51.966 52.037 0.012 0.000 0.763 328 A CB 0.143 19.149 19.000 0.010 0.000 1.001 328 A HN 0.589 nan 8.150 nan 0.000 0.498 329 A N 2.069 124.901 122.820 0.019 0.000 2.371 329 A HA 0.599 4.919 4.320 -0.000 0.000 0.257 329 A C 0.549 178.143 177.584 0.018 0.000 1.089 329 A CA 0.572 52.622 52.037 0.022 0.000 0.794 329 A CB 0.326 19.341 19.000 0.026 0.000 1.029 329 A HN 1.247 nan 8.150 nan 0.000 0.488 330 T N -0.025 114.540 114.554 0.019 0.000 2.906 330 T HA 0.660 5.010 4.350 -0.000 0.000 0.295 330 T C 0.414 175.125 174.700 0.019 0.000 1.075 330 T CA 1.129 63.238 62.100 0.016 0.000 1.005 330 T CB 0.853 69.730 68.868 0.014 0.000 1.136 330 T HN 2.655 nan 8.240 nan 0.000 0.498 331 G N 3.053 111.862 108.800 0.015 0.000 2.601 331 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.252 331 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.252 331 G C -0.756 174.154 174.900 0.017 0.000 1.294 331 G CA 0.097 45.208 45.100 0.018 0.000 0.912 331 G HN 0.855 nan 8.290 nan 0.000 0.574 332 D N -0.523 119.894 120.400 0.028 0.000 2.377 332 D HA 0.432 5.072 4.640 -0.000 0.000 0.245 332 D C 1.021 177.361 176.300 0.067 0.000 1.196 332 D CA -0.178 53.837 54.000 0.025 0.000 0.962 332 D CB 0.958 41.787 40.800 0.048 0.000 1.127 332 D HN 0.478 nan 8.370 nan 0.000 0.471 333 V N 0.970 120.926 119.914 0.070 0.000 2.509 333 V HA 0.173 4.293 4.120 -0.000 0.000 0.297 333 V C 0.522 176.745 176.094 0.216 0.000 1.014 333 V CA 0.039 62.422 62.300 0.139 0.000 1.127 333 V CB 0.148 32.073 31.823 0.169 0.000 0.925 333 V HN 0.592 nan 8.190 nan 0.000 0.480 334 A N 7.399 130.294 122.820 0.124 0.000 2.279 334 A HA 0.647 4.966 4.320 -0.000 0.000 0.306 334 A C -0.107 177.511 177.584 0.056 0.000 1.300 334 A CA -0.498 51.590 52.037 0.086 0.000 0.925 334 A CB 0.054 19.087 19.000 0.055 0.000 1.152 334 A HN 0.800 nan 8.150 nan 0.000 0.544 335 L N 0.000 121.225 121.223 0.004 0.000 2.949 335 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 335 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 335 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502