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 1exw_1_A DATA FIRST_RESID 28 DATA SEQUENCE DPPAPLPLVI WHGMGDSCCN PLSMGAIKKM VEKKIPGIHV LSLEIGKTLR DATA SEQUENCE EDVENSFFLN VNSQVTTVcQ ILAKDPKLQQ GYNAMGFSQG GQFLRAVAQR DATA SEQUENCE cPSPPMVNLI SVGGQHQGVF GLPRcPGESS HIcDFIRKTL NAGAYNKAIQ DATA SEQUENCE ERLVQAEYWH DPIREDIYRN HSIFLADINQ ERGVNESYKK NLMALKKFVM DATA SEQUENCE VKFLNDTIVD PVDSEWFGFY RSGQAKETIP LQESTLYTQD RLGLKAMDKA DATA SEQUENCE GQLVFLALEG DHLQLSEEWF YAHIIPFLE 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.314 176.300 0.023 0.000 2.045 28 D CA 0.000 54.011 54.000 0.018 0.000 0.868 28 D CB 0.000 40.808 40.800 0.013 0.000 0.688 29 P HA -0.168 nan 4.420 nan 0.000 0.219 29 P C -1.407 175.912 177.300 0.032 0.000 1.151 29 P CA 2.116 65.236 63.100 0.032 0.000 0.850 29 P CB -0.785 30.931 31.700 0.027 0.000 0.784 30 P HA -0.201 nan 4.420 nan 0.000 0.215 30 P C 1.500 178.816 177.300 0.026 0.000 1.157 30 P CA 2.131 65.245 63.100 0.024 0.000 0.874 30 P CB -0.637 31.073 31.700 0.016 0.000 0.790 31 A N -0.378 122.455 122.820 0.023 0.000 1.859 31 A HA -0.101 4.219 4.320 0.000 0.000 0.217 31 A C -0.942 176.662 177.584 0.032 0.000 1.198 31 A CA 1.424 53.474 52.037 0.021 0.000 0.629 31 A CB -2.460 16.550 19.000 0.017 0.000 0.830 31 A HN 0.242 nan 8.150 nan 0.000 0.446 32 P HA 0.338 nan 4.420 nan 0.000 0.276 32 P C -0.947 176.397 177.300 0.072 0.000 1.253 32 P CA 0.382 63.518 63.100 0.059 0.000 0.766 32 P CB 0.781 32.521 31.700 0.067 0.000 0.845 33 L N 7.003 128.275 121.223 0.082 0.000 2.287 33 L HA 0.393 4.734 4.340 0.000 0.000 0.287 33 L C -2.115 174.837 176.870 0.136 0.000 1.022 33 L CA -2.334 52.566 54.840 0.099 0.000 0.814 33 L CB 1.825 43.936 42.059 0.087 0.000 1.217 33 L HN 0.129 nan 8.230 nan 0.000 0.420 34 P HA -0.014 nan 4.420 nan 0.000 0.265 34 P C -1.017 176.421 177.300 0.230 0.000 1.187 34 P CA -0.016 63.205 63.100 0.203 0.000 0.766 34 P CB 0.567 32.382 31.700 0.191 0.000 0.820 35 L N 4.691 126.046 121.223 0.220 0.000 2.346 35 L HA 0.533 4.873 4.340 0.000 0.000 0.276 35 L C -1.188 175.812 176.870 0.217 0.000 1.006 35 L CA -0.493 54.484 54.840 0.229 0.000 0.817 35 L CB 1.953 44.137 42.059 0.208 0.000 1.272 35 L HN 0.035 nan 8.230 nan 0.000 0.421 36 V N 6.422 126.483 119.914 0.246 0.000 2.448 36 V HA 0.524 4.644 4.120 0.000 0.000 0.295 36 V C -0.029 176.210 176.094 0.242 0.000 1.025 36 V CA -0.383 62.027 62.300 0.184 0.000 0.859 36 V CB 1.652 33.536 31.823 0.102 0.000 0.988 36 V HN 0.651 nan 8.190 nan 0.000 0.431 37 I N 4.069 124.776 120.570 0.228 0.000 2.530 37 I HA 0.468 4.639 4.170 0.000 0.000 0.297 37 I C -1.207 175.113 176.117 0.338 0.000 1.011 37 I CA -0.452 61.044 61.300 0.325 0.000 1.107 37 I CB 2.112 40.311 38.000 0.331 0.000 1.285 37 I HN 0.588 nan 8.210 nan 0.000 0.436 38 W N 7.026 128.448 121.300 0.204 0.000 2.587 38 W HA 0.348 5.009 4.660 0.000 0.000 0.324 38 W C -0.314 176.270 176.519 0.109 0.000 1.008 38 W CA -1.066 56.331 57.345 0.086 0.000 1.265 38 W CB 0.826 30.322 29.460 0.060 0.000 1.328 38 W HN 0.647 nan 8.180 nan 0.000 0.432 39 H N 2.578 121.970 119.070 0.537 0.000 2.730 39 H HA 0.596 5.152 4.556 0.000 0.000 0.376 39 H C 0.723 176.162 175.328 0.185 0.000 1.299 39 H CA 0.361 56.582 56.048 0.289 0.000 1.447 39 H CB 0.399 30.239 29.762 0.130 0.000 1.493 39 H HN 0.364 nan 8.280 nan 0.000 0.619 40 G N -0.129 108.836 108.800 0.275 0.000 2.525 40 G HA2 0.354 4.315 3.960 0.000 0.000 0.287 40 G HA3 0.354 4.315 3.960 0.000 0.000 0.287 40 G C -0.030 174.920 174.900 0.084 0.000 1.350 40 G CA -0.768 44.369 45.100 0.061 0.000 1.039 40 G HN 1.011 nan 8.290 nan 0.000 0.513 41 M N -0.581 118.946 119.600 -0.121 0.000 2.249 41 M HA 0.439 4.919 4.480 0.000 0.000 0.340 41 M C 1.120 177.250 176.300 -0.283 0.000 1.166 41 M CA 1.040 56.132 55.300 -0.346 0.000 1.115 41 M CB 0.662 33.006 32.600 -0.425 0.000 1.606 41 M HN 1.562 nan 8.290 nan 0.000 0.448 42 G N 1.402 109.915 108.800 -0.479 0.000 2.184 42 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 42 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 42 G C -0.282 174.604 174.900 -0.024 0.000 0.975 42 G CA 0.557 45.654 45.100 -0.005 0.000 0.642 42 G HN 0.911 nan 8.290 nan 0.000 0.536 43 D N -0.087 120.247 120.400 -0.110 0.000 2.449 43 D HA 0.771 5.412 4.640 0.000 0.000 0.250 43 D C 0.728 176.647 176.300 -0.636 0.000 1.050 43 D CA 0.389 54.250 54.000 -0.231 0.000 1.024 43 D CB 1.720 42.434 40.800 -0.143 0.000 1.218 43 D HN 0.537 nan 8.370 nan 0.000 0.566 44 S N -1.262 114.073 115.700 -0.608 0.000 2.810 44 S HA 0.312 4.782 4.470 0.000 0.000 0.315 44 S C 1.486 175.817 174.600 -0.448 0.000 1.138 44 S CA -0.172 57.642 58.200 -0.642 0.000 0.889 44 S CB 0.679 63.733 63.200 -0.244 0.000 1.236 44 S HN 0.725 nan 8.310 nan 0.000 0.548 45 C N -0.542 118.681 119.300 -0.128 0.000 2.467 45 C HA 0.271 4.731 4.460 0.000 0.000 0.279 45 C C 1.373 176.355 174.990 -0.013 0.000 1.347 45 C CA 0.299 59.347 59.018 0.050 0.000 1.748 45 C CB -1.922 25.856 27.740 0.064 0.000 1.977 45 C HN 0.817 nan 8.230 nan 0.000 0.501 46 C N 1.844 121.115 119.300 -0.049 0.000 2.955 46 C HA 0.401 4.862 4.460 0.000 0.000 0.229 46 C C -0.110 174.847 174.990 -0.055 0.000 1.842 46 C CA -0.955 58.037 59.018 -0.043 0.000 1.539 46 C CB -2.231 25.494 27.740 -0.025 0.000 2.869 46 C HN 0.693 nan 8.230 nan 0.000 0.503 47 N N 2.135 120.789 118.700 -0.077 0.000 2.419 47 N HA 0.225 4.965 4.740 0.000 0.000 0.264 47 N C -1.766 173.703 175.510 -0.069 0.000 1.031 47 N CA -1.177 51.830 53.050 -0.071 0.000 0.951 47 N CB 2.137 40.572 38.487 -0.085 0.000 1.101 47 N HN 0.046 nan 8.380 nan 0.000 0.488 48 P HA -0.129 nan 4.420 nan 0.000 0.218 48 P C 1.118 178.384 177.300 -0.056 0.000 1.146 48 P CA 0.857 63.929 63.100 -0.046 0.000 0.820 48 P CB 0.392 32.072 31.700 -0.033 0.000 0.778 49 L N -1.925 119.261 121.223 -0.062 0.000 2.567 49 L HA 0.116 4.456 4.340 0.000 0.000 0.225 49 L C 1.708 178.520 176.870 -0.096 0.000 1.119 49 L CA 1.302 56.101 54.840 -0.068 0.000 0.871 49 L CB -1.001 41.025 42.059 -0.055 0.000 1.036 49 L HN 0.158 nan 8.230 nan 0.000 0.459 50 S N -2.414 113.214 115.700 -0.120 0.000 3.889 50 S HA 0.107 4.577 4.470 0.000 0.000 0.185 50 S C 1.587 176.041 174.600 -0.244 0.000 0.937 50 S CA -0.260 57.835 58.200 -0.175 0.000 0.985 50 S CB 0.435 63.536 63.200 -0.165 0.000 1.299 50 S HN -0.063 nan 8.310 nan 0.000 0.673 51 M N 2.381 121.848 119.600 -0.222 0.000 2.098 51 M HA 0.237 4.717 4.480 0.000 0.000 0.262 51 M C 2.500 178.717 176.300 -0.138 0.000 1.072 51 M CA 1.950 57.113 55.300 -0.229 0.000 1.133 51 M CB -2.237 30.288 32.600 -0.124 0.000 1.344 51 M HN 0.646 nan 8.290 nan 0.000 0.414 52 G N 0.035 108.778 108.800 -0.096 0.000 2.507 52 G HA2 -0.175 3.785 3.960 0.000 0.000 0.221 52 G HA3 -0.175 3.785 3.960 0.000 0.000 0.221 52 G C 1.598 176.463 174.900 -0.059 0.000 1.119 52 G CA 1.453 46.517 45.100 -0.060 0.000 0.751 52 G HN 0.562 nan 8.290 nan 0.000 0.574 53 A N 0.018 122.784 122.820 -0.090 0.000 1.968 53 A HA 0.191 4.512 4.320 0.000 0.000 0.217 53 A C 2.285 179.809 177.584 -0.101 0.000 1.169 53 A CA 1.159 53.144 52.037 -0.086 0.000 0.638 53 A CB -0.195 18.741 19.000 -0.107 0.000 0.812 53 A HN 0.292 nan 8.150 nan 0.000 0.446 54 I N -0.185 120.298 120.570 -0.145 0.000 2.353 54 I HA -0.123 4.048 4.170 0.000 0.000 0.248 54 I C 2.249 178.386 176.117 0.032 0.000 1.119 54 I CA 1.631 62.848 61.300 -0.138 0.000 1.417 54 I CB -0.250 37.676 38.000 -0.123 0.000 1.078 54 I HN 0.360 nan 8.210 nan 0.000 0.421 55 K N 0.687 121.103 120.400 0.026 0.000 2.103 55 K HA -0.200 4.121 4.320 0.000 0.000 0.207 55 K C 1.984 178.623 176.600 0.064 0.000 1.048 55 K CA 1.497 57.819 56.287 0.058 0.000 0.930 55 K CB 0.073 32.584 32.500 0.018 0.000 0.716 55 K HN 0.016 nan 8.250 nan 0.000 0.444 56 K N 0.141 120.568 120.400 0.044 0.000 2.076 56 K HA 0.002 4.322 4.320 0.000 0.000 0.204 56 K C 2.164 178.830 176.600 0.109 0.000 1.051 56 K CA 1.515 57.836 56.287 0.057 0.000 0.949 56 K CB -0.245 32.275 32.500 0.034 0.000 0.726 56 K HN 0.302 nan 8.250 nan 0.000 0.443 57 M N 0.640 120.323 119.600 0.139 0.000 2.108 57 M HA -0.159 4.322 4.480 0.000 0.000 0.261 57 M C 2.249 178.762 176.300 0.356 0.000 1.066 57 M CA 1.343 56.810 55.300 0.279 0.000 1.107 57 M CB -0.455 32.298 32.600 0.256 0.000 1.356 57 M HN -0.177 nan 8.290 nan 0.000 0.406 58 V N 0.277 120.392 119.914 0.336 0.000 2.427 58 V HA -0.231 3.890 4.120 0.000 0.000 0.248 58 V C 1.957 178.157 176.094 0.177 0.000 1.051 58 V CA 1.830 64.316 62.300 0.310 0.000 1.048 58 V CB -0.638 31.367 31.823 0.303 0.000 0.666 58 V HN 0.477 nan 8.190 nan 0.000 0.456 59 E N -0.463 119.816 120.200 0.132 0.000 2.274 59 E HA -0.132 4.218 4.350 0.000 0.000 0.194 59 E C 2.207 178.847 176.600 0.066 0.000 0.996 59 E CA 0.442 56.889 56.400 0.079 0.000 0.840 59 E CB 0.023 29.754 29.700 0.051 0.000 0.772 59 E HN 0.480 nan 8.360 nan 0.000 0.491 60 K N 0.931 121.381 120.400 0.085 0.000 2.026 60 K HA -0.109 4.212 4.320 0.000 0.000 0.208 60 K C 1.728 178.332 176.600 0.007 0.000 1.048 60 K CA 1.196 57.511 56.287 0.047 0.000 0.929 60 K CB -0.074 32.463 32.500 0.061 0.000 0.713 60 K HN 0.070 nan 8.250 nan 0.000 0.439 61 K N 0.039 120.442 120.400 0.006 0.000 2.361 61 K HA 0.167 4.487 4.320 0.000 0.000 0.194 61 K C 0.502 177.096 176.600 -0.009 0.000 1.032 61 K CA 0.075 56.335 56.287 -0.044 0.000 1.048 61 K CB 0.670 33.107 32.500 -0.105 0.000 0.842 61 K HN -0.026 nan 8.250 nan 0.000 0.526 62 I N 2.815 123.401 120.570 0.027 0.000 3.004 62 I HA 0.212 4.382 4.170 0.000 0.000 0.328 62 I C -2.579 173.557 176.117 0.031 0.000 1.296 62 I CA -2.890 58.428 61.300 0.030 0.000 1.005 62 I CB -0.455 37.578 38.000 0.055 0.000 1.928 62 I HN -0.291 nan 8.210 nan 0.000 0.545 63 P HA -0.012 nan 4.420 nan 0.000 0.259 63 P C 1.217 178.536 177.300 0.030 0.000 1.155 63 P CA 1.356 64.468 63.100 0.021 0.000 0.759 63 P CB 0.479 32.185 31.700 0.010 0.000 0.753 64 G N 3.212 112.033 108.800 0.035 0.000 2.253 64 G HA2 -0.320 3.641 3.960 0.000 0.000 0.251 64 G HA3 -0.320 3.641 3.960 0.000 0.000 0.251 64 G C 0.410 175.348 174.900 0.064 0.000 0.998 64 G CA -0.050 45.078 45.100 0.045 0.000 0.621 64 G HN 0.655 nan 8.290 nan 0.000 0.524 65 I N 2.313 122.923 120.570 0.066 0.000 2.826 65 I HA 0.086 4.256 4.170 0.000 0.000 0.295 65 I C 0.780 176.953 176.117 0.094 0.000 1.213 65 I CA -0.340 61.013 61.300 0.090 0.000 1.436 65 I CB 0.373 38.426 38.000 0.089 0.000 1.348 65 I HN 0.323 nan 8.210 nan 0.000 0.570 66 H N 7.705 126.811 119.070 0.059 0.000 2.705 66 H HA 0.316 4.872 4.556 0.000 0.000 0.291 66 H C -1.245 174.122 175.328 0.064 0.000 1.085 66 H CA -0.579 55.501 56.048 0.053 0.000 1.357 66 H CB 0.844 30.632 29.762 0.043 0.000 1.419 66 H HN 0.369 nan 8.280 nan 0.000 0.462 67 V N 7.341 127.054 119.914 -0.335 0.000 2.427 67 V HA 0.129 4.249 4.120 0.000 0.000 0.286 67 V C -0.118 175.894 176.094 -0.136 0.000 1.034 67 V CA -0.827 61.411 62.300 -0.103 0.000 0.893 67 V CB 1.594 33.396 31.823 -0.036 0.000 0.982 67 V HN 0.517 nan 8.190 nan 0.000 0.452 68 L N 4.638 125.905 121.223 0.072 0.000 2.345 68 L HA 0.560 4.900 4.340 0.000 0.000 0.274 68 L C 0.035 176.940 176.870 0.059 0.000 0.999 68 L CA 0.301 55.192 54.840 0.085 0.000 0.849 68 L CB 1.657 43.790 42.059 0.123 0.000 1.220 68 L HN 0.623 nan 8.230 nan 0.000 0.422 69 S N 5.874 121.599 115.700 0.041 0.000 2.404 69 S HA 0.510 4.980 4.470 0.000 0.000 0.309 69 S C -0.010 174.602 174.600 0.019 0.000 1.076 69 S CA -0.642 57.592 58.200 0.057 0.000 1.095 69 S CB -0.197 63.036 63.200 0.056 0.000 0.972 69 S HN 0.606 nan 8.310 nan 0.000 0.484 70 L N 4.391 125.596 121.223 -0.030 0.000 2.559 70 L HA 0.181 4.521 4.340 0.000 0.000 0.282 70 L C 0.806 177.619 176.870 -0.094 0.000 1.232 70 L CA 0.448 55.193 54.840 -0.158 0.000 0.885 70 L CB 0.204 42.007 42.059 -0.427 0.000 1.131 70 L HN 0.642 nan 8.230 nan 0.000 0.498 71 E N 4.263 124.404 120.200 -0.098 0.000 2.220 71 E HA 0.265 4.615 4.350 0.000 0.000 0.256 71 E C -1.084 175.482 176.600 -0.057 0.000 0.881 71 E CA -0.800 55.588 56.400 -0.020 0.000 0.766 71 E CB 1.100 30.799 29.700 -0.002 0.000 1.187 71 E HN 0.372 nan 8.360 nan 0.000 0.419 72 I N 4.148 124.703 120.570 -0.024 0.000 2.294 72 I HA 0.451 4.621 4.170 0.000 0.000 0.295 72 I C 0.730 176.865 176.117 0.029 0.000 1.098 72 I CA 0.308 61.593 61.300 -0.025 0.000 1.277 72 I CB -0.416 37.588 38.000 0.008 0.000 1.434 72 I HN 0.739 nan 8.210 nan 0.000 0.498 73 G N 5.868 114.674 108.800 0.010 0.000 2.459 73 G HA2 -0.107 3.854 3.960 0.000 0.000 0.685 73 G HA3 -0.107 3.854 3.960 0.000 0.000 0.685 73 G C 0.159 175.069 174.900 0.015 0.000 1.303 73 G CA -0.742 44.373 45.100 0.024 0.000 0.907 73 G HN 0.465 nan 8.290 nan 0.000 0.632 74 K N -0.544 119.866 120.400 0.016 0.000 2.155 74 K HA 0.196 4.516 4.320 0.000 0.000 0.203 74 K C 1.802 178.409 176.600 0.012 0.000 1.052 74 K CA 1.827 58.120 56.287 0.011 0.000 0.948 74 K CB -0.084 32.422 32.500 0.010 0.000 0.728 74 K HN 0.995 nan 8.250 nan 0.000 0.448 75 T N -3.182 111.383 114.554 0.019 0.000 2.926 75 T HA 0.369 4.719 4.350 0.000 0.000 0.289 75 T C 0.778 175.490 174.700 0.021 0.000 1.054 75 T CA -0.887 61.223 62.100 0.017 0.000 1.015 75 T CB 1.099 69.977 68.868 0.018 0.000 1.167 75 T HN -0.059 nan 8.240 nan 0.000 0.526 76 L N 0.303 121.532 121.223 0.011 0.000 2.610 76 L HA 0.155 4.496 4.340 0.000 0.000 0.232 76 L C 2.861 179.741 176.870 0.016 0.000 1.149 76 L CA 0.209 55.051 54.840 0.003 0.000 0.872 76 L CB -0.313 41.737 42.059 -0.015 0.000 0.992 76 L HN 0.634 nan 8.230 nan 0.000 0.447 77 R N 0.680 121.197 120.500 0.030 0.000 2.112 77 R HA -0.057 4.283 4.340 0.000 0.000 0.216 77 R C 1.683 178.027 176.300 0.074 0.000 1.080 77 R CA 1.105 57.233 56.100 0.047 0.000 0.996 77 R CB 0.173 30.495 30.300 0.038 0.000 0.902 77 R HN 0.414 nan 8.270 nan 0.000 0.449 78 E N 0.137 120.378 120.200 0.068 0.000 2.285 78 E HA -0.125 4.226 4.350 0.000 0.000 0.194 78 E C 1.218 177.882 176.600 0.107 0.000 0.997 78 E CA 0.692 57.145 56.400 0.088 0.000 0.845 78 E CB 0.021 29.761 29.700 0.066 0.000 0.782 78 E HN 0.234 nan 8.360 nan 0.000 0.491 79 D N 0.478 120.931 120.400 0.088 0.000 2.084 79 D HA -0.126 4.515 4.640 0.000 0.000 0.196 79 D C 1.962 178.340 176.300 0.130 0.000 0.985 79 D CA 0.828 54.897 54.000 0.116 0.000 0.826 79 D CB 0.045 40.891 40.800 0.076 0.000 0.978 79 D HN -0.067 nan 8.370 nan 0.000 0.456 80 V N 0.788 120.749 119.914 0.079 0.000 2.295 80 V HA -0.193 3.928 4.120 0.000 0.000 0.246 80 V C 2.481 178.692 176.094 0.195 0.000 1.049 80 V CA 2.002 64.357 62.300 0.091 0.000 1.024 80 V CB -0.559 31.322 31.823 0.096 0.000 0.648 80 V HN 0.320 nan 8.190 nan 0.000 0.447 81 E N 0.324 120.667 120.200 0.238 0.000 2.110 81 E HA -0.259 4.091 4.350 0.000 0.000 0.193 81 E C 1.949 178.746 176.600 0.328 0.000 0.988 81 E CA 1.460 58.077 56.400 0.361 0.000 0.804 81 E CB -0.075 29.806 29.700 0.302 0.000 0.745 81 E HN 0.576 nan 8.360 nan 0.000 0.458 82 N N 0.319 119.146 118.700 0.213 0.000 2.396 82 N HA -0.110 4.630 4.740 0.000 0.000 0.180 82 N C 1.816 177.379 175.510 0.088 0.000 1.028 82 N CA 1.199 54.349 53.050 0.166 0.000 0.893 82 N CB -0.193 38.380 38.487 0.143 0.000 0.967 82 N HN 0.196 nan 8.380 nan 0.000 0.440 83 S N -0.956 114.759 115.700 0.025 0.000 2.507 83 S HA 0.027 4.497 4.470 0.000 0.000 0.235 83 S C 1.268 175.617 174.600 -0.418 0.000 0.988 83 S CA 0.545 58.670 58.200 -0.126 0.000 0.944 83 S CB -0.271 62.819 63.200 -0.183 0.000 0.762 83 S HN 0.183 nan 8.310 nan 0.000 0.526 84 F N -0.666 119.151 119.950 -0.222 0.000 2.667 84 F HA 0.469 4.996 4.527 0.000 0.000 0.288 84 F C 0.733 176.094 175.800 -0.731 0.000 1.086 84 F CA -0.604 57.033 58.000 -0.605 0.000 1.297 84 F CB 0.244 38.569 39.000 -1.125 0.000 1.059 84 F HN 0.160 nan 8.300 nan 0.000 0.624 85 F N -0.403 119.671 119.950 0.207 0.000 2.729 85 F HA 0.391 4.918 4.527 0.000 0.000 0.315 85 F C -0.195 175.642 175.800 0.062 0.000 1.102 85 F CA -0.492 57.574 58.000 0.110 0.000 1.204 85 F CB 0.334 39.392 39.000 0.097 0.000 1.052 85 F HN -0.281 nan 8.300 nan 0.000 0.551 86 L N 1.593 122.910 121.223 0.157 0.000 2.298 86 L HA 0.415 4.755 4.340 0.000 0.000 0.284 86 L C 0.161 177.043 176.870 0.020 0.000 1.013 86 L CA -0.673 54.225 54.840 0.097 0.000 0.824 86 L CB 0.564 42.677 42.059 0.090 0.000 1.221 86 L HN 0.046 nan 8.230 nan 0.000 0.418 87 N N 4.001 122.716 118.700 0.025 0.000 2.142 87 N HA -0.119 4.622 4.740 0.000 0.000 0.282 87 N C 1.074 176.541 175.510 -0.072 0.000 1.342 87 N CA 0.512 53.559 53.050 -0.005 0.000 0.831 87 N CB 0.887 39.395 38.487 0.035 0.000 1.083 87 N HN 0.629 nan 8.380 nan 0.000 0.492 88 V N 4.370 124.157 119.914 -0.212 0.000 2.324 88 V HA -0.287 3.833 4.120 0.000 0.000 0.250 88 V C 2.154 178.179 176.094 -0.115 0.000 1.060 88 V CA 1.714 63.733 62.300 -0.468 0.000 1.042 88 V CB -0.500 30.591 31.823 -1.220 0.000 0.650 88 V HN 0.698 nan 8.190 nan 0.000 0.450 89 N N 0.159 118.934 118.700 0.124 0.000 2.149 89 N HA -0.146 4.595 4.740 0.000 0.000 0.188 89 N C 2.065 177.648 175.510 0.122 0.000 1.019 89 N CA 1.834 55.014 53.050 0.218 0.000 0.857 89 N CB -0.322 38.285 38.487 0.201 0.000 0.997 89 N HN 0.431 nan 8.380 nan 0.000 0.426 90 S N 1.153 116.896 115.700 0.072 0.000 2.402 90 S HA -0.052 4.418 4.470 0.000 0.000 0.229 90 S C 1.901 176.533 174.600 0.053 0.000 1.021 90 S CA 0.745 58.979 58.200 0.057 0.000 0.974 90 S CB -0.019 63.207 63.200 0.043 0.000 0.800 90 S HN 0.413 nan 8.310 nan 0.000 0.484 91 Q N 0.324 120.153 119.800 0.049 0.000 2.083 91 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 91 Q C 2.232 178.317 176.000 0.142 0.000 0.969 91 Q CA 1.146 56.998 55.803 0.081 0.000 0.838 91 Q CB -0.251 28.562 28.738 0.126 0.000 0.900 91 Q HN 0.360 nan 8.270 nan 0.000 0.436 92 V N 0.654 120.699 119.914 0.218 0.000 2.407 92 V HA -0.244 3.877 4.120 0.000 0.000 0.248 92 V C 2.126 178.305 176.094 0.143 0.000 1.055 92 V CA 2.095 64.557 62.300 0.270 0.000 1.049 92 V CB -0.741 31.253 31.823 0.285 0.000 0.662 92 V HN 0.428 nan 8.190 nan 0.000 0.455 93 T N -0.587 114.028 114.554 0.102 0.000 2.777 93 T HA -0.179 4.171 4.350 0.000 0.000 0.266 93 T C 1.980 176.700 174.700 0.033 0.000 1.040 93 T CA 2.014 64.154 62.100 0.067 0.000 1.141 93 T CB -0.358 68.545 68.868 0.059 0.000 0.868 93 T HN 0.530 nan 8.240 nan 0.000 0.444 94 T N 2.372 116.935 114.554 0.015 0.000 2.708 94 T HA -0.112 4.238 4.350 0.000 0.000 0.266 94 T C 2.341 177.001 174.700 -0.066 0.000 1.037 94 T CA 1.620 63.705 62.100 -0.024 0.000 1.146 94 T CB -0.603 68.245 68.868 -0.034 0.000 0.865 94 T HN 0.430 nan 8.240 nan 0.000 0.435 95 V N -0.179 119.670 119.914 -0.109 0.000 2.515 95 V HA -0.134 3.986 4.120 0.000 0.000 0.250 95 V C 2.501 178.548 176.094 -0.078 0.000 1.058 95 V CA 1.294 63.487 62.300 -0.178 0.000 1.064 95 V CB -1.598 30.010 31.823 -0.358 0.000 0.675 95 V HN 0.546 nan 8.190 nan 0.000 0.461 96 c N 0.437 119.034 118.600 -0.005 0.000 2.425 96 c HA -0.136 4.434 4.570 0.000 0.000 0.277 96 c C 2.950 177.038 174.090 -0.003 0.000 1.280 96 c CA 1.622 57.965 56.329 0.023 0.000 1.744 96 c CB -1.206 41.337 42.510 0.056 0.000 1.989 96 c HN 0.669 nan 8.230 nan 0.000 0.491 97 Q N 0.145 119.938 119.800 -0.012 0.000 2.119 97 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 97 Q C 2.100 178.077 176.000 -0.037 0.000 0.972 97 Q CA 1.268 57.060 55.803 -0.017 0.000 0.847 97 Q CB -0.163 28.567 28.738 -0.014 0.000 0.903 97 Q HN 0.695 nan 8.270 nan 0.000 0.433 98 I N 0.674 121.207 120.570 -0.061 0.000 2.202 98 I HA -0.276 3.894 4.170 0.000 0.000 0.242 98 I C 2.141 178.202 176.117 -0.093 0.000 1.091 98 I CA 1.077 62.329 61.300 -0.080 0.000 1.368 98 I CB -0.256 37.678 38.000 -0.110 0.000 1.058 98 I HN 0.198 nan 8.210 nan 0.000 0.410 99 L N 0.551 121.706 121.223 -0.114 0.000 2.131 99 L HA -0.166 4.174 4.340 0.000 0.000 0.210 99 L C 2.838 179.651 176.870 -0.095 0.000 1.092 99 L CA 1.100 55.843 54.840 -0.161 0.000 0.759 99 L CB -0.769 41.160 42.059 -0.217 0.000 0.903 99 L HN 0.240 nan 8.230 nan 0.000 0.435 100 A N 0.354 123.145 122.820 -0.048 0.000 1.898 100 A HA -0.170 4.150 4.320 0.000 0.000 0.216 100 A C 2.192 179.760 177.584 -0.027 0.000 1.181 100 A CA 1.339 53.364 52.037 -0.020 0.000 0.620 100 A CB -0.255 18.743 19.000 -0.004 0.000 0.819 100 A HN 0.320 nan 8.150 nan 0.000 0.442 101 K N -0.200 120.178 120.400 -0.037 0.000 2.525 101 K HA -0.012 4.308 4.320 0.000 0.000 0.192 101 K C -0.387 176.185 176.600 -0.047 0.000 1.029 101 K CA 0.291 56.557 56.287 -0.035 0.000 1.029 101 K CB 0.059 32.540 32.500 -0.032 0.000 0.814 101 K HN 0.353 nan 8.250 nan 0.000 0.503 102 D N 1.132 121.493 120.400 -0.064 0.000 2.329 102 D HA 0.075 4.716 4.640 0.000 0.000 0.232 102 D C -1.572 174.682 176.300 -0.077 0.000 1.088 102 D CA -2.591 51.358 54.000 -0.085 0.000 0.835 102 D CB 1.614 42.344 40.800 -0.116 0.000 1.078 102 D HN -0.125 nan 8.370 nan 0.000 0.495 103 P HA -0.133 nan 4.420 nan 0.000 0.216 103 P C 0.805 178.070 177.300 -0.058 0.000 1.153 103 P CA 0.849 63.918 63.100 -0.052 0.000 0.848 103 P CB 0.412 32.085 31.700 -0.046 0.000 0.787 104 K N -0.404 119.932 120.400 -0.107 0.000 2.519 104 K HA -0.011 4.309 4.320 0.000 0.000 0.196 104 K C 1.930 178.504 176.600 -0.044 0.000 1.041 104 K CA 0.708 56.932 56.287 -0.104 0.000 0.954 104 K CB -0.317 32.041 32.500 -0.235 0.000 0.774 104 K HN 0.294 nan 8.250 nan 0.000 0.480 105 L N 0.007 121.209 121.223 -0.036 0.000 2.515 105 L HA -0.007 4.333 4.340 0.000 0.000 0.223 105 L C 1.764 178.697 176.870 0.106 0.000 1.079 105 L CA -0.044 54.817 54.840 0.036 0.000 0.857 105 L CB -0.083 41.927 42.059 -0.081 0.000 1.050 105 L HN -0.010 nan 8.230 nan 0.000 0.476 106 Q N 0.387 120.219 119.800 0.053 0.000 2.449 106 Q HA -0.245 4.095 4.340 0.000 0.000 0.214 106 Q C 1.447 177.488 176.000 0.068 0.000 0.986 106 Q CA 1.236 57.075 55.803 0.060 0.000 0.893 106 Q CB -0.204 28.551 28.738 0.028 0.000 0.940 106 Q HN 0.363 nan 8.270 nan 0.000 0.477 107 Q N -0.706 119.137 119.800 0.071 0.000 2.179 107 Q HA 0.363 4.703 4.340 0.000 0.000 0.213 107 Q C -0.552 175.488 176.000 0.066 0.000 0.833 107 Q CA 0.374 56.211 55.803 0.057 0.000 0.990 107 Q CB 0.888 29.651 28.738 0.041 0.000 1.132 107 Q HN 0.322 nan 8.270 nan 0.000 0.493 108 G N 0.374 109.239 108.800 0.108 0.000 2.528 108 G HA2 0.187 4.147 3.960 0.000 0.000 0.681 108 G HA3 0.187 4.147 3.960 0.000 0.000 0.681 108 G C -1.675 173.329 174.900 0.173 0.000 1.340 108 G CA -0.501 44.644 45.100 0.075 0.000 0.855 108 G HN 0.360 nan 8.290 nan 0.000 0.649 109 Y N -0.660 119.667 120.300 0.044 0.000 2.474 109 Y HA 0.721 5.271 4.550 0.000 0.000 0.326 109 Y C -0.790 175.150 175.900 0.067 0.000 1.160 109 Y CA -1.675 56.460 58.100 0.059 0.000 1.056 109 Y CB 0.649 39.147 38.460 0.062 0.000 1.330 109 Y HN 0.586 nan 8.280 nan 0.000 0.447 110 N N 1.852 120.662 118.700 0.183 0.000 2.493 110 N HA 0.756 5.496 4.740 0.000 0.000 0.275 110 N C -0.927 174.752 175.510 0.281 0.000 1.186 110 N CA 0.080 53.210 53.050 0.132 0.000 0.978 110 N CB 1.871 40.440 38.487 0.137 0.000 1.184 110 N HN 0.949 nan 8.380 nan 0.000 0.487 111 A N 0.868 123.814 122.820 0.210 0.000 2.475 111 A HA 0.695 5.015 4.320 0.000 0.000 0.301 111 A C -1.000 176.696 177.584 0.187 0.000 1.059 111 A CA -0.612 51.585 52.037 0.267 0.000 0.710 111 A CB 1.511 20.706 19.000 0.325 0.000 1.288 111 A HN 0.653 nan 8.150 nan 0.000 0.408 112 M N 2.359 122.083 119.600 0.207 0.000 2.213 112 M HA 0.578 5.059 4.480 0.000 0.000 0.286 112 M C -0.398 175.966 176.300 0.106 0.000 1.008 112 M CA -0.162 55.204 55.300 0.110 0.000 0.937 112 M CB 1.811 34.498 32.600 0.145 0.000 1.600 112 M HN 0.932 nan 8.290 nan 0.000 0.450 113 G N 3.951 112.728 108.800 -0.037 0.000 2.416 113 G HA2 0.672 4.632 3.960 0.000 0.000 0.324 113 G HA3 0.672 4.632 3.960 0.000 0.000 0.324 113 G C -1.650 173.124 174.900 -0.209 0.000 1.194 113 G CA -0.353 44.743 45.100 -0.007 0.000 0.922 113 G HN 0.598 nan 8.290 nan 0.000 0.467 114 F N 2.174 122.140 119.950 0.027 0.000 2.404 114 F HA 0.582 5.109 4.527 0.000 0.000 0.354 114 F C 1.205 176.974 175.800 -0.051 0.000 1.122 114 F CA 0.154 58.175 58.000 0.036 0.000 1.080 114 F CB 1.660 40.711 39.000 0.085 0.000 1.131 114 F HN 0.681 nan 8.300 nan 0.000 0.471 115 S N 1.674 117.438 115.700 0.105 0.000 3.961 115 S HA -0.355 4.116 4.470 0.000 0.000 0.627 115 S C 1.859 176.254 174.600 -0.342 0.000 2.148 115 S CA 1.442 59.643 58.200 0.003 0.000 4.099 115 S CB -1.138 62.081 63.200 0.032 0.000 0.219 115 S HN 0.892 nan 8.310 nan 0.000 0.744 116 Q N 1.283 120.762 119.800 -0.534 0.000 2.368 116 Q HA 0.013 4.353 4.340 0.000 0.000 0.210 116 Q C 1.935 177.022 176.000 -1.521 0.000 0.982 116 Q CA 1.753 56.921 55.803 -1.058 0.000 0.884 116 Q CB -0.939 27.173 28.738 -1.042 0.000 0.933 116 Q HN 0.816 nan 8.270 nan 0.000 0.460 117 G N 1.055 109.269 108.800 -0.978 0.000 2.470 117 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 117 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 117 G C 1.281 175.830 174.900 -0.584 0.000 1.121 117 G CA 0.517 45.080 45.100 -0.896 0.000 0.766 117 G HN 0.513 nan 8.290 nan 0.000 0.553 118 G N 0.859 109.377 108.800 -0.470 0.000 2.404 118 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 118 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 118 G C 1.798 176.544 174.900 -0.258 0.000 1.174 118 G CA 1.192 46.120 45.100 -0.287 0.000 0.780 118 G HN 0.575 nan 8.290 nan 0.000 0.537 119 Q N -0.530 119.023 119.800 -0.411 0.000 2.245 119 Q HA 0.027 4.367 4.340 0.000 0.000 0.201 119 Q C 2.139 178.200 176.000 0.102 0.000 0.955 119 Q CA 0.643 56.355 55.803 -0.152 0.000 0.870 119 Q CB -0.503 28.131 28.738 -0.173 0.000 0.945 119 Q HN 0.402 nan 8.270 nan 0.000 0.461 120 F N 1.132 120.869 119.950 -0.355 0.000 2.186 120 F HA -0.054 4.473 4.527 0.001 0.000 0.299 120 F C 2.069 177.732 175.800 -0.229 0.000 1.090 120 F CA 0.200 57.908 58.000 -0.486 0.000 1.307 120 F CB -0.807 37.229 39.000 -1.607 0.000 1.019 120 F HN 0.088 nan 8.300 nan 0.000 0.489 121 L N 0.136 121.375 121.223 0.027 0.000 2.217 121 L HA -0.036 4.304 4.340 0.000 0.000 0.211 121 L C 2.519 179.459 176.870 0.117 0.000 1.107 121 L CA 1.269 56.241 54.840 0.221 0.000 0.783 121 L CB -0.838 41.350 42.059 0.216 0.000 0.919 121 L HN 0.037 nan 8.230 nan 0.000 0.442 122 R N -0.917 119.603 120.500 0.033 0.000 2.115 122 R HA -0.067 4.273 4.340 0.000 0.000 0.226 122 R C 2.136 178.393 176.300 -0.073 0.000 1.100 122 R CA 1.076 57.133 56.100 -0.072 0.000 0.980 122 R CB -0.088 30.171 30.300 -0.068 0.000 0.875 122 R HN 0.339 nan 8.270 nan 0.000 0.445 123 A N 0.503 123.325 122.820 0.004 0.000 1.877 123 A HA -0.100 4.220 4.320 0.000 0.000 0.216 123 A C 2.222 179.785 177.584 -0.035 0.000 1.186 123 A CA 1.525 53.512 52.037 -0.084 0.000 0.620 123 A CB -0.639 18.394 19.000 0.055 0.000 0.822 123 A HN 0.204 nan 8.150 nan 0.000 0.443 124 V N -0.021 119.963 119.914 0.116 0.000 2.282 124 V HA -0.322 3.798 4.120 0.000 0.000 0.249 124 V C 3.061 179.201 176.094 0.076 0.000 1.057 124 V CA 2.166 64.560 62.300 0.156 0.000 1.032 124 V CB -1.257 30.735 31.823 0.283 0.000 0.645 124 V HN 0.636 nan 8.190 nan 0.000 0.447 125 A N -1.022 121.812 122.820 0.024 0.000 1.933 125 A HA -0.274 4.047 4.320 0.000 0.000 0.218 125 A C 2.157 179.697 177.584 -0.074 0.000 1.175 125 A CA 1.917 53.932 52.037 -0.037 0.000 0.628 125 A CB -0.415 18.519 19.000 -0.110 0.000 0.814 125 A HN 0.659 nan 8.150 nan 0.000 0.444 126 Q N -1.200 118.508 119.800 -0.153 0.000 2.245 126 Q HA -0.011 4.329 4.340 0.000 0.000 0.201 126 Q C 2.208 178.127 176.000 -0.135 0.000 0.955 126 Q CA 0.995 56.662 55.803 -0.226 0.000 0.870 126 Q CB 0.031 28.444 28.738 -0.542 0.000 0.945 126 Q HN 0.623 nan 8.270 nan 0.000 0.461 127 R N -0.205 120.233 120.500 -0.103 0.000 2.123 127 R HA 0.094 4.434 4.340 0.000 0.000 0.209 127 R C 0.815 177.170 176.300 0.091 0.000 1.078 127 R CA 0.810 56.947 56.100 0.061 0.000 1.028 127 R CB 0.554 30.882 30.300 0.046 0.000 0.939 127 R HN 0.233 nan 8.270 nan 0.000 0.463 128 c N 0.582 119.225 118.600 0.073 0.000 2.437 128 c HA 0.488 5.059 4.570 0.000 0.000 0.307 128 c C -1.585 172.555 174.090 0.083 0.000 1.093 128 c CA -2.141 54.237 56.329 0.082 0.000 1.463 128 c CB 1.409 43.971 42.510 0.087 0.000 1.926 128 c HN 0.208 nan 8.230 nan 0.000 0.420 129 P HA 0.017 nan 4.420 nan 0.000 0.242 129 P C 0.399 177.735 177.300 0.060 0.000 1.197 129 P CA 0.987 64.116 63.100 0.049 0.000 0.765 129 P CB 0.418 32.139 31.700 0.035 0.000 0.936 130 S N 1.102 116.850 115.700 0.081 0.000 2.672 130 S HA 0.498 4.968 4.470 0.000 0.000 0.291 130 S C -2.751 171.915 174.600 0.111 0.000 1.145 130 S CA -1.675 56.578 58.200 0.087 0.000 1.013 130 S CB 1.238 64.473 63.200 0.057 0.000 1.017 130 S HN -0.122 nan 8.310 nan 0.000 0.487 131 P HA 0.284 nan 4.420 nan 0.000 0.270 131 P C -2.880 174.563 177.300 0.238 0.000 1.223 131 P CA -1.331 61.892 63.100 0.205 0.000 0.785 131 P CB -0.309 31.543 31.700 0.254 0.000 0.923 132 P HA 0.194 nan 4.420 nan 0.000 0.282 132 P C -0.149 176.973 177.300 -0.297 0.000 1.274 132 P CA -0.063 63.016 63.100 -0.035 0.000 0.770 132 P CB 0.639 32.324 31.700 -0.025 0.000 0.867 133 M N 4.340 123.661 119.600 -0.464 0.000 2.211 133 M HA 0.081 4.562 4.480 0.000 0.000 0.356 133 M C 0.345 176.405 176.300 -0.400 0.000 1.216 133 M CA -0.077 54.723 55.300 -0.834 0.000 1.134 133 M CB 1.018 33.291 32.600 -0.545 0.000 1.564 133 M HN 0.113 nan 8.290 nan 0.000 0.463 134 V N 3.245 122.954 119.914 -0.341 0.000 2.607 134 V HA 0.138 4.259 4.120 0.000 0.000 0.228 134 V C 0.445 176.485 176.094 -0.089 0.000 1.106 134 V CA 0.668 62.879 62.300 -0.149 0.000 1.141 134 V CB -0.210 31.564 31.823 -0.083 0.000 0.808 134 V HN 0.758 nan 8.190 nan 0.000 0.501 135 N N 0.933 119.604 118.700 -0.048 0.000 2.405 135 N HA 0.583 5.323 4.740 0.000 0.000 0.299 135 N C -1.185 174.322 175.510 -0.005 0.000 1.075 135 N CA -0.275 52.771 53.050 -0.006 0.000 0.884 135 N CB 1.870 40.388 38.487 0.053 0.000 1.194 135 N HN 0.196 nan 8.380 nan 0.000 0.491 136 L N 3.458 124.687 121.223 0.011 0.000 2.319 136 L HA 0.561 4.901 4.340 0.000 0.000 0.281 136 L C -1.412 175.515 176.870 0.095 0.000 1.005 136 L CA -0.468 54.404 54.840 0.054 0.000 0.828 136 L CB 0.630 42.685 42.059 -0.006 0.000 1.227 136 L HN 0.376 nan 8.230 nan 0.000 0.415 137 I N 3.889 124.489 120.570 0.050 0.000 2.307 137 I HA 0.278 4.448 4.170 0.000 0.000 0.289 137 I C 0.317 176.431 176.117 -0.005 0.000 1.021 137 I CA -0.185 61.106 61.300 -0.016 0.000 1.224 137 I CB 1.055 39.037 38.000 -0.030 0.000 1.376 137 I HN 0.653 nan 8.210 nan 0.000 0.470 138 S N 6.661 122.377 115.700 0.026 0.000 2.415 138 S HA 0.413 4.883 4.470 0.000 0.000 0.313 138 S C -0.239 174.325 174.600 -0.060 0.000 1.067 138 S CA -0.478 57.737 58.200 0.025 0.000 1.099 138 S CB 0.199 63.539 63.200 0.233 0.000 0.991 138 S HN 0.330 nan 8.310 nan 0.000 0.491 139 V N 5.061 124.890 119.914 -0.142 0.000 2.284 139 V HA 0.518 4.639 4.120 0.000 0.000 0.260 139 V C 1.281 177.407 176.094 0.054 0.000 1.084 139 V CA 0.002 62.251 62.300 -0.085 0.000 0.894 139 V CB -0.218 31.468 31.823 -0.227 0.000 1.119 139 V HN 1.169 nan 8.190 nan 0.000 0.484 140 G N 3.460 112.318 108.800 0.097 0.000 2.198 140 G HA2 -0.149 3.812 3.960 0.000 0.000 0.257 140 G HA3 -0.149 3.812 3.960 0.000 0.000 0.257 140 G C 0.482 175.419 174.900 0.061 0.000 1.042 140 G CA -0.071 45.142 45.100 0.188 0.000 0.791 140 G HN 1.201 nan 8.290 nan 0.000 0.502 141 G N -1.263 107.459 108.800 -0.130 0.000 2.572 141 G HA2 0.550 4.511 3.960 0.000 0.000 0.261 141 G HA3 0.550 4.511 3.960 0.000 0.000 0.261 141 G C -0.011 174.629 174.900 -0.433 0.000 1.197 141 G CA -0.442 44.436 45.100 -0.370 0.000 0.870 141 G HN 0.429 nan 8.290 nan 0.000 0.548 142 Q N 0.009 119.492 119.800 -0.529 0.000 2.644 142 Q HA 0.268 4.608 4.340 0.000 0.000 0.245 142 Q C 0.537 176.283 176.000 -0.423 0.000 1.064 142 Q CA -0.549 55.026 55.803 -0.381 0.000 0.860 142 Q CB 0.868 29.420 28.738 -0.310 0.000 1.145 142 Q HN 0.649 nan 8.270 nan 0.000 0.515 143 H N 0.545 119.407 119.070 -0.347 0.000 2.524 143 H HA 0.014 4.571 4.556 0.000 0.000 0.282 143 H C 0.557 175.621 175.328 -0.439 0.000 1.016 143 H CA 0.891 56.545 56.048 -0.657 0.000 1.270 143 H CB 0.744 29.537 29.762 -1.615 0.000 1.394 143 H HN 0.440 nan 8.280 nan 0.000 0.568 144 Q N 0.075 119.816 119.800 -0.098 0.000 2.155 144 Q HA 0.229 4.569 4.340 0.000 0.000 0.220 144 Q C 0.904 176.799 176.000 -0.174 0.000 0.819 144 Q CA 0.255 56.018 55.803 -0.067 0.000 1.032 144 Q CB 1.360 30.077 28.738 -0.036 0.000 1.151 144 Q HN 0.543 nan 8.270 nan 0.000 0.487 145 G N 0.898 109.691 108.800 -0.011 0.000 2.562 145 G HA2 -0.271 3.689 3.960 0.000 0.000 0.250 145 G HA3 -0.271 3.689 3.960 0.000 0.000 0.250 145 G C -0.250 174.804 174.900 0.257 0.000 1.269 145 G CA -0.073 45.124 45.100 0.162 0.000 0.919 145 G HN 0.625 nan 8.290 nan 0.000 0.574 146 V N -4.140 115.957 119.914 0.305 0.000 3.114 146 V HA 0.871 4.991 4.120 0.000 0.000 0.308 146 V C -0.726 175.294 176.094 -0.123 0.000 1.168 146 V CA -0.306 62.122 62.300 0.213 0.000 1.015 146 V CB 2.153 34.092 31.823 0.194 0.000 1.050 146 V HN 2.101 nan 8.190 nan 0.000 0.433 147 F N 2.141 121.861 119.950 -0.384 0.000 2.971 147 F HA 0.852 5.379 4.527 0.000 0.000 0.373 147 F C -0.005 175.592 175.800 -0.339 0.000 1.288 147 F CA 0.537 58.084 58.000 -0.755 0.000 1.204 147 F CB 0.826 39.613 39.000 -0.354 0.000 1.852 147 F HN 1.356 nan 8.300 nan 0.000 0.624 148 G N 3.360 111.883 108.800 -0.461 0.000 2.358 148 G HA2 0.366 4.326 3.960 0.000 0.000 0.301 148 G HA3 0.366 4.326 3.960 0.000 0.000 0.301 148 G C -2.427 172.535 174.900 0.104 0.000 1.539 148 G CA -1.062 43.964 45.100 -0.123 0.000 0.893 148 G HN 0.221 nan 8.290 nan 0.000 0.636 149 L N 0.577 121.852 121.223 0.087 0.000 2.360 149 L HA 0.510 4.850 4.340 0.000 0.000 0.271 149 L C -1.960 174.937 176.870 0.044 0.000 1.057 149 L CA -1.677 53.216 54.840 0.088 0.000 0.803 149 L CB 0.945 43.028 42.059 0.040 0.000 1.207 149 L HN 0.254 nan 8.230 nan 0.000 0.445 150 P HA 0.101 nan 4.420 nan 0.000 0.264 150 P C -0.004 177.298 177.300 0.002 0.000 1.193 150 P CA 0.080 63.187 63.100 0.011 0.000 0.763 150 P CB 0.367 32.068 31.700 0.001 0.000 0.810 151 R N -0.230 120.269 120.500 -0.002 0.000 3.875 151 R HA -0.186 4.154 4.340 0.000 0.000 0.321 151 R C -0.439 175.861 176.300 0.000 0.000 1.196 151 R CA 0.538 56.636 56.100 -0.003 0.000 0.868 151 R CB -2.653 27.643 30.300 -0.007 0.000 1.333 151 R HN 0.471 nan 8.270 nan 0.000 0.522 152 c N 1.576 120.178 118.600 0.003 0.000 3.094 152 c HA 0.305 4.875 4.570 0.000 0.000 0.262 152 c C -2.081 172.009 174.090 0.001 0.000 1.459 152 c CA -1.658 54.672 56.329 0.002 0.000 1.570 152 c CB -0.019 42.491 42.510 0.000 0.000 2.056 152 c HN 0.130 nan 8.230 nan 0.000 0.499 153 P HA 0.144 nan 4.420 nan 0.000 0.262 153 P C 0.876 178.180 177.300 0.007 0.000 1.199 153 P CA 0.750 63.856 63.100 0.010 0.000 0.763 153 P CB 0.694 32.400 31.700 0.010 0.000 0.790 154 G N 2.805 111.606 108.800 0.002 0.000 2.813 154 G HA2 -0.136 3.824 3.960 0.000 0.000 0.209 154 G HA3 -0.136 3.824 3.960 0.000 0.000 0.209 154 G C 1.153 176.056 174.900 0.005 0.000 1.150 154 G CA 0.124 45.219 45.100 -0.009 0.000 0.785 154 G HN 0.360 nan 8.290 nan 0.000 0.535 155 E N 1.393 121.600 120.200 0.012 0.000 2.035 155 E HA -0.162 4.189 4.350 0.000 0.000 0.204 155 E C 2.449 179.062 176.600 0.021 0.000 1.025 155 E CA 1.779 58.188 56.400 0.016 0.000 0.835 155 E CB -0.272 29.438 29.700 0.018 0.000 0.764 155 E HN 0.466 nan 8.360 nan 0.000 0.457 156 S N -1.013 114.700 115.700 0.022 0.000 2.562 156 S HA 0.408 4.878 4.470 0.000 0.000 0.246 156 S C -0.340 174.283 174.600 0.038 0.000 1.056 156 S CA -0.650 57.567 58.200 0.028 0.000 1.042 156 S CB 0.327 63.539 63.200 0.020 0.000 0.822 156 S HN -0.045 nan 8.310 nan 0.000 0.465 157 S N 1.057 116.783 115.700 0.044 0.000 2.779 157 S HA 0.324 4.794 4.470 0.000 0.000 0.293 157 S C 0.052 174.699 174.600 0.078 0.000 1.150 157 S CA -0.670 57.565 58.200 0.057 0.000 1.057 157 S CB 1.188 64.408 63.200 0.034 0.000 1.021 157 S HN 0.620 nan 8.310 nan 0.000 0.485 158 H N 4.103 123.188 119.070 0.026 0.000 2.389 158 H HA 0.006 4.562 4.556 0.000 0.000 0.299 158 H C 1.655 177.032 175.328 0.082 0.000 1.081 158 H CA 2.283 58.356 56.048 0.041 0.000 1.345 158 H CB -0.033 29.736 29.762 0.011 0.000 1.393 158 H HN 0.742 nan 8.280 nan 0.000 0.520 159 I N -1.592 118.996 120.570 0.029 0.000 2.252 159 I HA -0.209 3.961 4.170 0.000 0.000 0.245 159 I C 2.198 178.338 176.117 0.038 0.000 1.102 159 I CA 1.013 62.337 61.300 0.040 0.000 1.385 159 I CB -1.066 36.982 38.000 0.081 0.000 1.064 159 I HN 0.243 nan 8.210 nan 0.000 0.414 160 c N 1.297 119.903 118.600 0.010 0.000 2.429 160 c HA -0.167 4.404 4.570 0.000 0.000 0.277 160 c C 2.585 176.647 174.090 -0.047 0.000 1.262 160 c CA 1.581 57.903 56.329 -0.011 0.000 1.733 160 c CB -1.123 41.382 42.510 -0.009 0.000 2.010 160 c HN 0.611 nan 8.230 nan 0.000 0.483 161 D N -0.237 120.131 120.400 -0.054 0.000 2.117 161 D HA -0.144 4.496 4.640 0.000 0.000 0.198 161 D C 1.860 178.118 176.300 -0.069 0.000 0.982 161 D CA 0.987 54.944 54.000 -0.072 0.000 0.828 161 D CB -0.315 40.456 40.800 -0.048 0.000 0.967 161 D HN 0.394 nan 8.370 nan 0.000 0.464 162 F N 1.240 121.041 119.950 -0.247 0.000 2.043 162 F HA -0.185 4.343 4.527 0.001 0.000 0.297 162 F C 1.983 177.723 175.800 -0.100 0.000 1.121 162 F CA 1.515 59.389 58.000 -0.210 0.000 1.199 162 F CB -0.753 38.067 39.000 -0.299 0.000 0.968 162 F HN -0.001 nan 8.300 nan 0.000 0.478 163 I N 1.034 121.430 120.570 -0.290 0.000 2.044 163 I HA -0.463 3.707 4.170 0.000 0.000 0.234 163 I C 2.802 178.749 176.117 -0.283 0.000 1.031 163 I CA 2.422 63.519 61.300 -0.339 0.000 1.305 163 I CB -0.923 36.994 38.000 -0.138 0.000 1.026 163 I HN 0.195 nan 8.210 nan 0.000 0.392 164 R N 1.801 122.192 120.500 -0.182 0.000 2.134 164 R HA -0.256 4.084 4.340 0.000 0.000 0.248 164 R C 2.080 178.347 176.300 -0.055 0.000 1.143 164 R CA 2.044 58.072 56.100 -0.119 0.000 0.957 164 R CB -0.698 29.345 30.300 -0.428 0.000 0.867 164 R HN 0.377 nan 8.270 nan 0.000 0.441 165 K N 0.309 120.663 120.400 -0.076 0.000 2.097 165 K HA -0.080 4.240 4.320 0.000 0.000 0.205 165 K C 2.265 178.905 176.600 0.068 0.000 1.050 165 K CA 1.948 58.331 56.287 0.161 0.000 0.938 165 K CB -0.132 32.440 32.500 0.120 0.000 0.718 165 K HN 0.572 nan 8.250 nan 0.000 0.442 166 T N -0.799 113.638 114.554 -0.194 0.000 3.055 166 T HA -0.003 4.348 4.350 0.000 0.000 0.265 166 T C 1.550 176.169 174.700 -0.136 0.000 1.111 166 T CA 0.376 62.327 62.100 -0.249 0.000 1.118 166 T CB -0.005 68.466 68.868 -0.661 0.000 0.909 166 T HN -0.081 nan 8.240 nan 0.000 0.501 167 L N 2.309 123.458 121.223 -0.123 0.000 2.610 167 L HA 0.237 4.578 4.340 0.000 0.000 0.232 167 L C 2.289 179.136 176.870 -0.038 0.000 1.149 167 L CA 0.245 54.981 54.840 -0.173 0.000 0.872 167 L CB -1.222 40.596 42.059 -0.400 0.000 0.992 167 L HN 0.391 nan 8.230 nan 0.000 0.447 168 N N 0.869 119.692 118.700 0.206 0.000 2.013 168 N HA -0.237 4.503 4.740 0.000 0.000 0.195 168 N C 1.855 177.597 175.510 0.386 0.000 1.051 168 N CA 1.861 55.196 53.050 0.474 0.000 0.851 168 N CB 0.162 38.899 38.487 0.417 0.000 1.044 168 N HN 0.326 nan 8.380 nan 0.000 0.422 169 A N 0.228 123.156 122.820 0.181 0.000 1.948 169 A HA -0.060 4.261 4.320 0.000 0.000 0.220 169 A C 2.372 179.990 177.584 0.056 0.000 1.177 169 A CA 2.201 54.301 52.037 0.105 0.000 0.636 169 A CB -1.388 17.640 19.000 0.046 0.000 0.815 169 A HN 0.549 nan 8.150 nan 0.000 0.449 170 G N -0.640 108.157 108.800 -0.005 0.000 2.484 170 G HA2 0.015 3.975 3.960 0.000 0.000 0.215 170 G HA3 0.015 3.975 3.960 0.000 0.000 0.215 170 G C 1.819 176.654 174.900 -0.108 0.000 1.219 170 G CA 1.550 46.605 45.100 -0.075 0.000 0.791 170 G HN 0.889 nan 8.290 nan 0.000 0.550 171 A N -0.185 122.509 122.820 -0.209 0.000 1.986 171 A HA -0.038 4.283 4.320 0.000 0.000 0.220 171 A C 2.006 179.420 177.584 -0.284 0.000 1.171 171 A CA 1.511 53.334 52.037 -0.358 0.000 0.640 171 A CB -0.561 18.035 19.000 -0.674 0.000 0.811 171 A HN 0.509 nan 8.150 nan 0.000 0.451 172 Y N -0.212 120.103 120.300 0.024 0.000 2.493 172 Y HA 0.172 4.723 4.550 0.000 0.000 0.275 172 Y C 0.865 176.699 175.900 -0.110 0.000 1.183 172 Y CA -0.574 57.542 58.100 0.026 0.000 1.258 172 Y CB -0.097 38.402 38.460 0.064 0.000 1.108 172 Y HN 0.313 nan 8.280 nan 0.000 0.521 173 N N 1.594 120.303 118.700 0.014 0.000 2.513 173 N HA -0.054 4.687 4.740 0.000 0.000 0.268 173 N C 1.291 176.801 175.510 -0.001 0.000 1.180 173 N CA 0.192 53.227 53.050 -0.025 0.000 0.948 173 N CB 0.948 39.422 38.487 -0.023 0.000 1.083 173 N HN 0.091 nan 8.380 nan 0.000 0.455 174 K N 3.452 123.856 120.400 0.006 0.000 2.034 174 K HA -0.187 4.133 4.320 0.000 0.000 0.214 174 K C 1.511 178.133 176.600 0.038 0.000 1.051 174 K CA 1.826 58.141 56.287 0.045 0.000 0.931 174 K CB -0.622 31.908 32.500 0.050 0.000 0.715 174 K HN 0.727 nan 8.250 nan 0.000 0.446 175 A N 1.207 124.039 122.820 0.021 0.000 1.898 175 A HA -0.127 4.194 4.320 0.000 0.000 0.216 175 A C 2.177 179.770 177.584 0.015 0.000 1.181 175 A CA 1.206 53.254 52.037 0.018 0.000 0.620 175 A CB -0.349 18.656 19.000 0.008 0.000 0.819 175 A HN 0.228 nan 8.150 nan 0.000 0.442 176 I N -0.276 120.295 120.570 0.001 0.000 2.252 176 I HA -0.190 3.980 4.170 0.000 0.000 0.245 176 I C 2.484 178.598 176.117 -0.005 0.000 1.102 176 I CA 1.778 63.072 61.300 -0.010 0.000 1.385 176 I CB -1.237 36.737 38.000 -0.044 0.000 1.064 176 I HN 0.443 nan 8.210 nan 0.000 0.414 177 Q N 1.189 120.991 119.800 0.004 0.000 2.508 177 Q HA -0.168 4.173 4.340 0.000 0.000 0.214 177 Q C 1.543 177.571 176.000 0.047 0.000 0.979 177 Q CA 1.386 57.203 55.803 0.023 0.000 0.911 177 Q CB -0.045 28.732 28.738 0.064 0.000 0.969 177 Q HN 0.519 nan 8.270 nan 0.000 0.504 178 E N -1.569 118.658 120.200 0.045 0.000 2.485 178 E HA 0.137 4.487 4.350 0.000 0.000 0.213 178 E C 1.188 177.820 176.600 0.054 0.000 0.923 178 E CA -0.160 56.272 56.400 0.053 0.000 1.054 178 E CB 0.417 30.150 29.700 0.054 0.000 1.077 178 E HN 0.059 nan 8.360 nan 0.000 0.509 179 R N 0.923 121.458 120.500 0.059 0.000 2.397 179 R HA 0.181 4.521 4.340 0.000 0.000 0.241 179 R C -0.575 175.815 176.300 0.150 0.000 0.914 179 R CA -0.025 56.133 56.100 0.096 0.000 1.071 179 R CB 0.544 30.890 30.300 0.076 0.000 1.116 179 R HN 0.019 nan 8.270 nan 0.000 0.524 180 L N 1.030 122.302 121.223 0.082 0.000 2.372 180 L HA 0.260 4.600 4.340 0.000 0.000 0.274 180 L C 0.810 177.665 176.870 -0.026 0.000 0.988 180 L CA -0.207 54.666 54.840 0.055 0.000 0.833 180 L CB 2.023 44.089 42.059 0.013 0.000 1.236 180 L HN -0.232 nan 8.230 nan 0.000 0.410 181 V N 3.479 123.366 119.914 -0.044 0.000 2.233 181 V HA -0.276 3.845 4.120 0.000 0.000 0.247 181 V C 1.908 177.896 176.094 -0.176 0.000 1.050 181 V CA 1.988 64.243 62.300 -0.075 0.000 1.010 181 V CB -0.453 31.354 31.823 -0.025 0.000 0.637 181 V HN 0.906 nan 8.190 nan 0.000 0.444 182 Q N 0.141 119.789 119.800 -0.254 0.000 2.234 182 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 182 Q C 2.196 177.891 176.000 -0.507 0.000 0.980 182 Q CA 1.721 57.158 55.803 -0.609 0.000 0.869 182 Q CB -0.779 27.789 28.738 -0.284 0.000 0.912 182 Q HN 0.680 nan 8.270 nan 0.000 0.436 183 A N 0.771 123.438 122.820 -0.254 0.000 1.969 183 A HA -0.185 4.135 4.320 0.000 0.000 0.218 183 A C 1.638 179.188 177.584 -0.056 0.000 1.169 183 A CA 1.222 53.157 52.037 -0.169 0.000 0.635 183 A CB -0.313 18.587 19.000 -0.167 0.000 0.810 183 A HN 0.397 nan 8.150 nan 0.000 0.445 184 E N -1.402 118.769 120.200 -0.049 0.000 2.516 184 E HA -0.113 4.237 4.350 0.000 0.000 0.199 184 E C 0.207 177.000 176.600 0.321 0.000 1.069 184 E CA 0.911 57.383 56.400 0.121 0.000 0.876 184 E CB -0.183 29.561 29.700 0.074 0.000 0.843 184 E HN 1.036 nan 8.360 nan 0.000 0.530 185 Y N -3.560 116.891 120.300 0.252 0.000 2.768 185 Y HA 0.251 4.802 4.550 0.000 0.000 0.249 185 Y C -0.428 175.645 175.900 0.290 0.000 1.146 185 Y CA -1.407 56.861 58.100 0.281 0.000 1.171 185 Y CB -0.688 37.906 38.460 0.223 0.000 1.249 185 Y HN 0.011 nan 8.280 nan 0.000 0.567 186 W N 4.115 125.478 121.300 0.105 0.000 2.345 186 W HA 0.356 5.016 4.660 0.000 0.000 0.308 186 W C -1.197 175.470 176.519 0.247 0.000 1.273 186 W CA -0.032 57.391 57.345 0.130 0.000 1.243 186 W CB 0.466 29.899 29.460 -0.045 0.000 1.260 186 W HN 0.410 nan 8.180 nan 0.000 0.509 187 H N 5.348 124.293 119.070 -0.208 0.000 2.792 187 H HA 0.061 4.617 4.556 0.001 0.000 0.298 187 H C -0.806 174.361 175.328 -0.269 0.000 1.042 187 H CA -0.678 55.102 56.048 -0.447 0.000 1.300 187 H CB 0.693 29.991 29.762 -0.773 0.000 1.431 187 H HN 0.260 nan 8.280 nan 0.000 0.496 188 D N 7.205 127.681 120.400 0.126 0.000 2.336 188 D HA 0.040 4.681 4.640 0.000 0.000 0.249 188 D C -1.540 174.610 176.300 -0.251 0.000 1.213 188 D CA -2.432 51.447 54.000 -0.202 0.000 0.870 188 D CB 1.767 42.743 40.800 0.294 0.000 1.076 188 D HN 0.392 nan 8.370 nan 0.000 0.483 189 P HA -0.049 nan 4.420 nan 0.000 0.222 189 P C 1.748 178.938 177.300 -0.183 0.000 1.153 189 P CA 0.498 63.442 63.100 -0.259 0.000 0.798 189 P CB 0.659 32.180 31.700 -0.297 0.000 0.796 190 I N 0.098 120.501 120.570 -0.278 0.000 2.162 190 I HA -0.124 4.046 4.170 0.000 0.000 0.238 190 I C 1.410 177.504 176.117 -0.039 0.000 1.076 190 I CA 1.262 62.486 61.300 -0.125 0.000 1.353 190 I CB -0.309 37.633 38.000 -0.096 0.000 1.063 190 I HN -0.211 nan 8.210 nan 0.000 0.408 191 R N 1.165 121.652 120.500 -0.023 0.000 3.752 191 R HA 0.149 4.489 4.340 0.000 0.000 0.291 191 R C 0.821 177.144 176.300 0.037 0.000 1.433 191 R CA -0.089 56.017 56.100 0.010 0.000 1.518 191 R CB 0.186 30.492 30.300 0.010 0.000 1.413 191 R HN 0.260 nan 8.270 nan 0.000 0.676 192 E N 1.199 121.450 120.200 0.084 0.000 2.204 192 E HA -0.215 4.136 4.350 0.000 0.000 0.195 192 E C 0.825 177.526 176.600 0.169 0.000 0.990 192 E CA 1.540 58.061 56.400 0.202 0.000 0.821 192 E CB 0.255 30.085 29.700 0.217 0.000 0.750 192 E HN 0.555 nan 8.360 nan 0.000 0.477 193 D N 0.897 121.340 120.400 0.071 0.000 2.117 193 D HA -0.188 4.452 4.640 0.000 0.000 0.197 193 D C 1.882 178.169 176.300 -0.022 0.000 0.987 193 D CA 0.940 54.953 54.000 0.021 0.000 0.829 193 D CB -0.660 40.146 40.800 0.009 0.000 0.961 193 D HN 0.255 nan 8.370 nan 0.000 0.460 194 I N -0.406 120.145 120.570 -0.033 0.000 2.252 194 I HA -0.238 3.932 4.170 0.000 0.000 0.245 194 I C 2.439 178.486 176.117 -0.117 0.000 1.102 194 I CA 1.003 62.263 61.300 -0.067 0.000 1.385 194 I CB -0.384 37.502 38.000 -0.191 0.000 1.064 194 I HN -0.037 nan 8.210 nan 0.000 0.414 195 Y N 2.138 122.300 120.300 -0.231 0.000 2.181 195 Y HA -0.207 4.344 4.550 0.001 0.000 0.288 195 Y C 2.615 178.599 175.900 0.140 0.000 1.146 195 Y CA 1.382 59.561 58.100 0.132 0.000 1.164 195 Y CB -0.380 38.240 38.460 0.267 0.000 0.982 195 Y HN -0.047 nan 8.280 nan 0.000 0.515 196 R N 0.084 120.388 120.500 -0.326 0.000 2.081 196 R HA -0.148 4.193 4.340 0.000 0.000 0.235 196 R C 1.584 177.705 176.300 -0.297 0.000 1.131 196 R CA 1.478 57.324 56.100 -0.424 0.000 0.960 196 R CB -0.413 29.777 30.300 -0.182 0.000 0.856 196 R HN 0.396 nan 8.270 nan 0.000 0.436 197 N N -0.396 118.146 118.700 -0.262 0.000 2.463 197 N HA -0.056 4.685 4.740 0.000 0.000 0.181 197 N C 0.988 176.201 175.510 -0.494 0.000 1.078 197 N CA 0.912 53.735 53.050 -0.378 0.000 0.902 197 N CB 0.140 38.346 38.487 -0.468 0.000 0.970 197 N HN 0.386 nan 8.380 nan 0.000 0.451 198 H N -1.756 117.348 119.070 0.056 0.000 3.255 198 H HA 0.211 4.767 4.556 0.000 0.000 0.256 198 H C 0.136 175.577 175.328 0.189 0.000 1.049 198 H CA -0.116 56.031 56.048 0.164 0.000 1.202 198 H CB 0.356 30.297 29.762 0.298 0.000 1.497 198 H HN -0.036 nan 8.280 nan 0.000 0.503 199 S N 2.055 117.894 115.700 0.233 0.000 2.488 199 S HA 0.090 4.560 4.470 0.000 0.000 0.278 199 S C 1.611 176.284 174.600 0.121 0.000 1.259 199 S CA -0.535 57.782 58.200 0.196 0.000 1.061 199 S CB -0.076 63.197 63.200 0.121 0.000 0.910 199 S HN 0.436 nan 8.310 nan 0.000 0.491 200 I N 2.831 123.503 120.570 0.171 0.000 3.419 200 I HA 0.259 4.429 4.170 0.000 0.000 0.286 200 I C 1.055 177.289 176.117 0.196 0.000 1.268 200 I CA 0.472 61.863 61.300 0.151 0.000 1.414 200 I CB -0.068 38.022 38.000 0.150 0.000 1.074 200 I HN 0.617 nan 8.210 nan 0.000 0.457 201 F N 0.682 120.683 119.950 0.085 0.000 2.294 201 F HA 0.248 4.776 4.527 0.000 0.000 0.241 201 F C 1.772 177.638 175.800 0.110 0.000 1.009 201 F CA 0.191 58.245 58.000 0.090 0.000 1.165 201 F CB -0.322 38.735 39.000 0.095 0.000 1.445 201 F HN -0.101 nan 8.300 nan 0.000 0.632 202 L N 1.614 123.097 121.223 0.434 0.000 2.034 202 L HA -0.199 4.141 4.340 0.000 0.000 0.217 202 L C 2.323 179.259 176.870 0.111 0.000 1.077 202 L CA 2.462 57.476 54.840 0.289 0.000 0.769 202 L CB -1.143 41.182 42.059 0.444 0.000 0.890 202 L HN 0.374 nan 8.230 nan 0.000 0.435 203 A N -1.203 121.643 122.820 0.044 0.000 1.933 203 A HA -0.283 4.037 4.320 0.000 0.000 0.218 203 A C 2.035 179.577 177.584 -0.070 0.000 1.175 203 A CA 1.939 53.889 52.037 -0.146 0.000 0.628 203 A CB -0.917 17.836 19.000 -0.412 0.000 0.814 203 A HN 0.635 nan 8.150 nan 0.000 0.444 204 D N 0.329 120.697 120.400 -0.054 0.000 2.084 204 D HA -0.141 4.499 4.640 0.000 0.000 0.196 204 D C 1.840 178.183 176.300 0.072 0.000 0.985 204 D CA 1.662 55.662 54.000 0.000 0.000 0.826 204 D CB -0.323 40.473 40.800 -0.006 0.000 0.978 204 D HN 0.550 nan 8.370 nan 0.000 0.456 205 I N -2.114 118.389 120.570 -0.112 0.000 2.916 205 I HA -0.004 4.166 4.170 0.000 0.000 0.267 205 I C 0.795 176.919 176.117 0.011 0.000 1.263 205 I CA 0.952 62.151 61.300 -0.169 0.000 1.471 205 I CB -0.310 37.438 38.000 -0.420 0.000 1.089 205 I HN -0.135 nan 8.210 nan 0.000 0.468 206 N N 1.302 120.041 118.700 0.065 0.000 2.280 206 N HA 0.021 4.762 4.740 0.000 0.000 0.192 206 N C -0.076 175.497 175.510 0.104 0.000 1.109 206 N CA 0.162 53.295 53.050 0.138 0.000 0.855 206 N CB 0.153 38.749 38.487 0.182 0.000 0.974 206 N HN 0.312 nan 8.380 nan 0.000 0.482 207 Q N -0.556 119.298 119.800 0.090 0.000 2.494 207 Q HA -0.208 4.132 4.340 0.000 0.000 0.272 207 Q C 0.083 176.094 176.000 0.017 0.000 1.145 207 Q CA 0.538 56.375 55.803 0.056 0.000 0.943 207 Q CB -1.507 27.264 28.738 0.056 0.000 1.338 207 Q HN 0.474 nan 8.270 nan 0.000 0.492 208 E N 0.179 120.374 120.200 -0.007 0.000 2.152 208 E HA -0.084 4.266 4.350 0.000 0.000 0.192 208 E C 1.789 178.357 176.600 -0.053 0.000 0.983 208 E CA 0.914 57.293 56.400 -0.034 0.000 0.818 208 E CB 0.136 29.768 29.700 -0.114 0.000 0.758 208 E HN 0.526 nan 8.360 nan 0.000 0.467 209 R N -0.145 120.316 120.500 -0.065 0.000 2.048 209 R HA 0.193 4.533 4.340 0.000 0.000 0.221 209 R C 1.233 177.504 176.300 -0.048 0.000 1.174 209 R CA 1.016 57.077 56.100 -0.065 0.000 0.971 209 R CB 0.103 30.357 30.300 -0.076 0.000 0.863 209 R HN -0.011 nan 8.270 nan 0.000 0.439 210 G N -0.020 108.750 108.800 -0.051 0.000 2.667 210 G HA2 0.413 4.373 3.960 0.000 0.000 0.298 210 G HA3 0.413 4.373 3.960 0.000 0.000 0.298 210 G C -1.191 173.676 174.900 -0.056 0.000 1.377 210 G CA -0.641 44.429 45.100 -0.051 0.000 0.964 210 G HN -0.045 nan 8.290 nan 0.000 0.493 211 V N 2.628 122.513 119.914 -0.049 0.000 2.421 211 V HA 0.072 4.192 4.120 0.000 0.000 0.271 211 V C 0.513 176.552 176.094 -0.090 0.000 1.031 211 V CA -0.619 61.652 62.300 -0.049 0.000 1.032 211 V CB 0.675 32.476 31.823 -0.036 0.000 1.009 211 V HN 0.680 nan 8.190 nan 0.000 0.477 212 N N 4.288 122.906 118.700 -0.137 0.000 2.422 212 N HA 0.070 4.810 4.740 0.000 0.000 0.264 212 N C 1.029 176.445 175.510 -0.157 0.000 1.063 212 N CA -0.068 52.822 53.050 -0.266 0.000 0.959 212 N CB 1.413 39.483 38.487 -0.695 0.000 1.087 212 N HN 0.807 nan 8.380 nan 0.000 0.483 213 E N 2.336 122.461 120.200 -0.125 0.000 2.077 213 E HA -0.197 4.153 4.350 0.000 0.000 0.193 213 E C 1.430 178.012 176.600 -0.030 0.000 0.989 213 E CA 1.557 57.919 56.400 -0.063 0.000 0.800 213 E CB 0.125 29.790 29.700 -0.057 0.000 0.746 213 E HN 0.757 nan 8.360 nan 0.000 0.452 214 S N -0.448 115.225 115.700 -0.046 0.000 2.399 214 S HA -0.172 4.298 4.470 0.000 0.000 0.231 214 S C 1.922 176.618 174.600 0.160 0.000 1.022 214 S CA 0.781 59.000 58.200 0.033 0.000 0.983 214 S CB -0.551 62.666 63.200 0.027 0.000 0.803 214 S HN 0.296 nan 8.310 nan 0.000 0.480 215 Y N 2.324 122.604 120.300 -0.033 0.000 2.145 215 Y HA 0.050 4.600 4.550 0.000 0.000 0.286 215 Y C 2.635 178.510 175.900 -0.043 0.000 1.145 215 Y CA 0.906 58.983 58.100 -0.038 0.000 1.148 215 Y CB -1.145 37.290 38.460 -0.042 0.000 0.981 215 Y HN 0.346 nan 8.280 nan 0.000 0.507 216 K N 0.839 121.318 120.400 0.132 0.000 2.009 216 K HA -0.215 4.105 4.320 0.000 0.000 0.210 216 K C 2.280 178.890 176.600 0.017 0.000 1.049 216 K CA 1.984 58.297 56.287 0.044 0.000 0.929 216 K CB -0.208 32.300 32.500 0.012 0.000 0.714 216 K HN 0.158 nan 8.250 nan 0.000 0.440 217 K N 0.021 120.433 120.400 0.020 0.000 2.057 217 K HA -0.159 4.161 4.320 0.000 0.000 0.207 217 K C 1.626 178.227 176.600 0.003 0.000 1.049 217 K CA 1.697 57.987 56.287 0.005 0.000 0.931 217 K CB -0.127 32.376 32.500 0.006 0.000 0.714 217 K HN 0.172 nan 8.250 nan 0.000 0.440 218 N N 1.163 119.876 118.700 0.022 0.000 2.188 218 N HA -0.160 4.580 4.740 0.000 0.000 0.184 218 N C 1.761 177.249 175.510 -0.037 0.000 1.018 218 N CA 0.854 53.906 53.050 0.004 0.000 0.858 218 N CB -0.240 38.266 38.487 0.031 0.000 0.989 218 N HN 0.179 nan 8.380 nan 0.000 0.426 219 L N 0.806 122.002 121.223 -0.046 0.000 2.109 219 L HA 0.095 4.435 4.340 0.000 0.000 0.207 219 L C 2.063 178.888 176.870 -0.075 0.000 1.086 219 L CA 1.204 55.988 54.840 -0.093 0.000 0.760 219 L CB -0.285 41.717 42.059 -0.096 0.000 0.910 219 L HN 0.065 nan 8.230 nan 0.000 0.437 220 M N -1.224 118.349 119.600 -0.045 0.000 2.476 220 M HA -0.066 4.415 4.480 0.000 0.000 0.262 220 M C 2.036 178.315 176.300 -0.034 0.000 1.079 220 M CA 1.114 56.393 55.300 -0.035 0.000 1.104 220 M CB -0.383 32.199 32.600 -0.029 0.000 1.409 220 M HN 0.387 nan 8.290 nan 0.000 0.467 221 A N 0.537 123.334 122.820 -0.038 0.000 2.172 221 A HA 0.092 4.412 4.320 0.000 0.000 0.216 221 A C 1.098 178.653 177.584 -0.049 0.000 1.154 221 A CA 0.441 52.456 52.037 -0.037 0.000 0.701 221 A CB -0.539 18.441 19.000 -0.033 0.000 0.789 221 A HN 0.357 nan 8.150 nan 0.000 0.465 222 L N -1.206 119.980 121.223 -0.062 0.000 2.464 222 L HA 0.171 4.511 4.340 0.000 0.000 0.264 222 L C 1.391 178.240 176.870 -0.036 0.000 1.199 222 L CA -0.502 54.296 54.840 -0.069 0.000 0.818 222 L CB 0.559 42.562 42.059 -0.094 0.000 1.102 222 L HN 0.059 nan 8.230 nan 0.000 0.473 223 K N 0.315 120.700 120.400 -0.026 0.000 2.214 223 K HA 0.207 4.527 4.320 0.000 0.000 0.201 223 K C -0.227 176.385 176.600 0.019 0.000 1.049 223 K CA 1.059 57.346 56.287 -0.000 0.000 0.978 223 K CB 0.344 32.848 32.500 0.006 0.000 0.842 223 K HN 0.310 nan 8.250 nan 0.000 0.474 224 K N 0.048 120.460 120.400 0.020 0.000 2.535 224 K HA 0.228 4.548 4.320 0.000 0.000 0.250 224 K C -1.724 174.891 176.600 0.024 0.000 0.948 224 K CA -0.676 55.621 56.287 0.016 0.000 0.796 224 K CB 1.665 34.186 32.500 0.035 0.000 1.216 224 K HN -0.153 nan 8.250 nan 0.000 0.432 225 F N 4.630 124.463 119.950 -0.195 0.000 2.347 225 F HA 0.346 4.874 4.527 0.001 0.000 0.366 225 F C -0.963 174.634 175.800 -0.338 0.000 1.107 225 F CA -1.170 56.694 58.000 -0.226 0.000 1.058 225 F CB 0.743 39.635 39.000 -0.181 0.000 1.236 225 F HN 0.076 nan 8.300 nan 0.000 0.456 226 V N 7.779 127.496 119.914 -0.328 0.000 2.370 226 V HA 0.373 4.493 4.120 0.000 0.000 0.279 226 V C 0.091 175.879 176.094 -0.511 0.000 1.029 226 V CA -0.521 61.435 62.300 -0.573 0.000 0.870 226 V CB 1.391 32.787 31.823 -0.712 0.000 0.984 226 V HN 0.709 nan 8.190 nan 0.000 0.451 227 M N 5.112 124.347 119.600 -0.609 0.000 2.036 227 M HA 0.413 4.893 4.480 0.000 0.000 0.337 227 M C -0.841 175.469 176.300 0.016 0.000 1.012 227 M CA -0.411 54.693 55.300 -0.326 0.000 0.962 227 M CB 1.641 33.955 32.600 -0.476 0.000 1.423 227 M HN 0.419 nan 8.290 nan 0.000 0.405 228 V N 3.911 123.833 119.914 0.012 0.000 2.461 228 V HA 0.333 4.454 4.120 0.000 0.000 0.275 228 V C -0.051 175.945 176.094 -0.164 0.000 1.047 228 V CA -0.353 61.933 62.300 -0.022 0.000 0.955 228 V CB 1.189 32.945 31.823 -0.112 0.000 0.988 228 V HN 0.716 nan 8.190 nan 0.000 0.471 229 K N 4.933 125.161 120.400 -0.287 0.000 2.426 229 K HA 0.510 4.830 4.320 0.000 0.000 0.254 229 K C -1.392 174.835 176.600 -0.621 0.000 0.936 229 K CA -0.573 55.426 56.287 -0.479 0.000 0.801 229 K CB 1.158 33.185 32.500 -0.789 0.000 1.139 229 K HN 0.368 nan 8.250 nan 0.000 0.424 230 F N 5.876 125.656 119.950 -0.284 0.000 2.404 230 F HA 0.209 4.736 4.527 0.000 0.000 0.359 230 F C 1.208 176.863 175.800 -0.243 0.000 1.134 230 F CA -0.646 57.191 58.000 -0.271 0.000 1.160 230 F CB 0.493 39.341 39.000 -0.254 0.000 1.186 230 F HN 0.497 nan 8.300 nan 0.000 0.526 231 L N 2.312 123.450 121.223 -0.143 0.000 2.137 231 L HA -0.270 4.070 4.340 0.000 0.000 0.213 231 L C 0.767 177.589 176.870 -0.081 0.000 1.085 231 L CA 1.622 56.373 54.840 -0.150 0.000 0.760 231 L CB -0.542 41.431 42.059 -0.144 0.000 0.893 231 L HN 0.602 nan 8.230 nan 0.000 0.434 232 N N -1.396 117.284 118.700 -0.032 0.000 2.458 232 N HA 0.081 4.821 4.740 0.000 0.000 0.274 232 N C -0.483 175.019 175.510 -0.014 0.000 1.242 232 N CA -0.191 52.843 53.050 -0.027 0.000 0.904 232 N CB 0.113 38.584 38.487 -0.027 0.000 1.206 232 N HN 0.076 nan 8.380 nan 0.000 0.510 233 D N 0.918 121.319 120.400 0.002 0.000 2.425 233 D HA 0.019 4.660 4.640 0.000 0.000 0.247 233 D C 0.851 177.149 176.300 -0.004 0.000 1.147 233 D CA 0.566 54.575 54.000 0.015 0.000 0.879 233 D CB 0.999 41.836 40.800 0.061 0.000 1.179 233 D HN 0.371 nan 8.370 nan 0.000 0.456 234 T N 0.546 115.096 114.554 -0.006 0.000 3.040 234 T HA 0.115 4.465 4.350 0.000 0.000 0.266 234 T C 1.682 176.375 174.700 -0.012 0.000 1.005 234 T CA -0.297 61.796 62.100 -0.011 0.000 0.906 234 T CB 0.298 69.157 68.868 -0.015 0.000 1.082 234 T HN 0.278 nan 8.240 nan 0.000 0.531 235 I N 1.381 121.941 120.570 -0.017 0.000 2.731 235 I HA 0.225 4.395 4.170 0.000 0.000 0.260 235 I C 0.700 176.801 176.117 -0.027 0.000 1.138 235 I CA 0.359 61.633 61.300 -0.043 0.000 1.461 235 I CB -0.410 37.515 38.000 -0.124 0.000 1.128 235 I HN 0.108 nan 8.210 nan 0.000 0.438 236 V N 3.460 123.368 119.914 -0.010 0.000 2.348 236 V HA 0.215 4.336 4.120 0.000 0.000 0.270 236 V C -0.534 175.558 176.094 -0.004 0.000 1.037 236 V CA -0.461 61.843 62.300 0.007 0.000 0.872 236 V CB 1.359 33.198 31.823 0.026 0.000 1.002 236 V HN 0.157 nan 8.190 nan 0.000 0.464 237 D N 7.620 128.023 120.400 0.005 0.000 2.440 237 D HA 0.455 5.096 4.640 0.000 0.000 0.239 237 D C -2.661 173.605 176.300 -0.056 0.000 1.084 237 D CA -1.854 52.132 54.000 -0.024 0.000 0.843 237 D CB 2.815 43.628 40.800 0.023 0.000 1.097 237 D HN 0.274 nan 8.370 nan 0.000 0.531 238 P HA 0.088 nan 4.420 nan 0.000 0.287 238 P C 1.170 178.356 177.300 -0.189 0.000 1.270 238 P CA -0.624 62.251 63.100 -0.375 0.000 0.844 238 P CB 1.858 32.994 31.700 -0.941 0.000 1.068 239 V N -0.643 119.178 119.914 -0.155 0.000 2.720 239 V HA -0.219 3.901 4.120 0.000 0.000 0.256 239 V C 1.197 177.217 176.094 -0.123 0.000 1.082 239 V CA 2.007 64.238 62.300 -0.115 0.000 1.101 239 V CB -1.846 29.899 31.823 -0.131 0.000 0.693 239 V HN 0.316 nan 8.190 nan 0.000 0.479 240 D N 0.917 121.239 120.400 -0.130 0.000 2.263 240 D HA -0.130 4.511 4.640 0.000 0.000 0.208 240 D C 2.204 178.562 176.300 0.095 0.000 0.971 240 D CA 1.382 55.357 54.000 -0.042 0.000 0.867 240 D CB -0.327 40.437 40.800 -0.061 0.000 0.929 240 D HN 0.529 nan 8.370 nan 0.000 0.492 241 S N -0.122 115.630 115.700 0.087 0.000 2.469 241 S HA -0.176 4.294 4.470 0.000 0.000 0.238 241 S C 1.580 176.250 174.600 0.118 0.000 0.998 241 S CA 0.844 59.144 58.200 0.165 0.000 0.957 241 S CB -0.158 63.143 63.200 0.169 0.000 0.764 241 S HN 0.245 nan 8.310 nan 0.000 0.514 242 E N -1.111 119.137 120.200 0.080 0.000 2.274 242 E HA -0.068 4.282 4.350 0.000 0.000 0.194 242 E C 0.198 177.012 176.600 0.357 0.000 0.996 242 E CA 0.544 56.998 56.400 0.090 0.000 0.840 242 E CB 0.075 29.759 29.700 -0.026 0.000 0.772 242 E HN 0.611 nan 8.360 nan 0.000 0.491 243 W N -0.474 120.918 121.300 0.153 0.000 2.693 243 W HA 0.263 4.923 4.660 0.000 0.000 0.415 243 W C -0.496 176.254 176.519 0.384 0.000 0.932 243 W CA -1.247 56.248 57.345 0.249 0.000 2.200 243 W CB -0.400 29.260 29.460 0.333 0.000 1.188 243 W HN -0.050 nan 8.180 nan 0.000 0.665 244 F N -0.153 120.028 119.950 0.385 0.000 3.057 244 F HA -0.202 4.325 4.527 0.000 0.000 0.287 244 F C 1.073 177.022 175.800 0.247 0.000 0.834 244 F CA 0.771 58.940 58.000 0.282 0.000 1.147 244 F CB -1.180 37.917 39.000 0.161 0.000 1.245 244 F HN -0.003 nan 8.300 nan 0.000 0.509 245 G N -0.984 108.076 108.800 0.433 0.000 2.613 245 G HA2 0.654 4.614 3.960 0.000 0.000 0.303 245 G HA3 0.654 4.614 3.960 0.000 0.000 0.303 245 G C -1.339 173.771 174.900 0.350 0.000 1.312 245 G CA -0.227 45.060 45.100 0.312 0.000 1.036 245 G HN 0.275 nan 8.290 nan 0.000 0.513 246 F N -2.788 117.158 119.950 -0.006 0.000 2.878 246 F HA 0.377 4.905 4.527 0.001 0.000 0.322 246 F C -1.509 174.208 175.800 -0.138 0.000 1.154 246 F CA -1.450 56.476 58.000 -0.123 0.000 0.896 246 F CB 0.508 39.469 39.000 -0.065 0.000 1.313 246 F HN 0.472 nan 8.300 nan 0.000 0.451 247 Y N 2.948 122.822 120.300 -0.711 0.000 2.712 247 Y HA 0.192 4.742 4.550 0.000 0.000 0.333 247 Y C 0.893 176.703 175.900 -0.150 0.000 1.225 247 Y CA 0.410 58.239 58.100 -0.451 0.000 1.499 247 Y CB 0.219 38.291 38.460 -0.645 0.000 1.288 247 Y HN 0.355 nan 8.280 nan 0.000 0.575 248 R N 1.816 122.372 120.500 0.094 0.000 2.537 248 R HA 0.107 4.447 4.340 0.000 0.000 0.280 248 R C 0.393 176.730 176.300 0.062 0.000 1.058 248 R CA -0.080 56.068 56.100 0.080 0.000 1.057 248 R CB 0.429 30.762 30.300 0.055 0.000 0.973 248 R HN 0.769 nan 8.270 nan 0.000 0.438 249 S N 2.240 117.988 115.700 0.079 0.000 2.558 249 S HA 0.181 4.651 4.470 0.000 0.000 0.291 249 S C 1.136 175.748 174.600 0.020 0.000 1.306 249 S CA 1.244 59.480 58.200 0.060 0.000 1.056 249 S CB 0.377 63.629 63.200 0.087 0.000 0.836 249 S HN 0.884 nan 8.310 nan 0.000 0.504 250 G N 3.001 111.797 108.800 -0.007 0.000 2.234 250 G HA2 -0.179 3.781 3.960 0.000 0.000 0.235 250 G HA3 -0.179 3.781 3.960 0.000 0.000 0.235 250 G C -0.234 174.637 174.900 -0.048 0.000 0.997 250 G CA 0.596 45.686 45.100 -0.017 0.000 0.623 250 G HN 1.293 nan 8.290 nan 0.000 0.514 251 Q N -2.291 117.459 119.800 -0.083 0.000 2.707 251 Q HA 0.826 5.167 4.340 0.000 0.000 0.307 251 Q C -0.304 175.543 176.000 -0.255 0.000 0.934 251 Q CA -0.027 55.702 55.803 -0.123 0.000 0.753 251 Q CB 1.083 29.777 28.738 -0.073 0.000 1.478 251 Q HN 1.467 nan 8.270 nan 0.000 0.458 252 A N -0.298 122.317 122.820 -0.342 0.000 2.795 252 A HA 0.495 4.815 4.320 0.000 0.000 0.282 252 A C 0.217 177.334 177.584 -0.778 0.000 0.964 252 A CA 0.097 51.647 52.037 -0.812 0.000 1.045 252 A CB -0.127 18.541 19.000 -0.553 0.000 1.174 252 A HN 0.614 nan 8.150 nan 0.000 0.493 253 K N 0.364 120.580 120.400 -0.306 0.000 2.354 253 K HA 0.247 4.567 4.320 0.000 0.000 0.210 253 K C 0.567 177.243 176.600 0.127 0.000 1.184 253 K CA 0.514 56.764 56.287 -0.062 0.000 0.880 253 K CB 0.147 32.624 32.500 -0.039 0.000 1.328 253 K HN 0.345 nan 8.250 nan 0.000 0.466 254 E N 1.082 121.341 120.200 0.099 0.000 2.277 254 E HA 0.171 4.521 4.350 0.000 0.000 0.274 254 E C -1.112 175.570 176.600 0.137 0.000 1.022 254 E CA -0.374 56.086 56.400 0.101 0.000 0.853 254 E CB 1.137 30.864 29.700 0.046 0.000 1.086 254 E HN 0.408 nan 8.360 nan 0.000 0.397 255 T N 1.436 116.014 114.554 0.039 0.000 2.908 255 T HA 0.642 4.992 4.350 0.000 0.000 0.290 255 T C 0.160 174.852 174.700 -0.012 0.000 1.034 255 T CA -0.943 61.131 62.100 -0.043 0.000 1.010 255 T CB 0.948 69.694 68.868 -0.203 0.000 1.068 255 T HN 0.498 nan 8.240 nan 0.000 0.481 256 I N -0.848 119.728 120.570 0.009 0.000 2.740 256 I HA 0.766 4.936 4.170 0.000 0.000 0.303 256 I C -2.856 173.283 176.117 0.037 0.000 1.044 256 I CA -3.162 58.151 61.300 0.022 0.000 1.064 256 I CB 2.529 40.551 38.000 0.036 0.000 1.249 256 I HN 0.415 nan 8.210 nan 0.000 0.433 257 P HA 0.080 nan 4.420 nan 0.000 0.276 257 P C 0.577 177.869 177.300 -0.014 0.000 1.252 257 P CA -0.501 62.604 63.100 0.009 0.000 0.802 257 P CB 1.566 33.230 31.700 -0.060 0.000 1.035 258 L N 2.261 123.487 121.223 0.005 0.000 1.978 258 L HA -0.276 4.064 4.340 0.000 0.000 0.218 258 L C 2.351 179.032 176.870 -0.315 0.000 1.075 258 L CA 2.261 57.077 54.840 -0.039 0.000 0.767 258 L CB -1.767 40.315 42.059 0.037 0.000 0.890 258 L HN 0.271 nan 8.230 nan 0.000 0.434 259 Q N -0.320 119.080 119.800 -0.667 0.000 2.325 259 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 259 Q C 2.117 177.858 176.000 -0.431 0.000 0.988 259 Q CA 2.048 57.152 55.803 -1.166 0.000 0.887 259 Q CB -0.274 27.984 28.738 -0.798 0.000 0.915 259 Q HN 0.685 nan 8.270 nan 0.000 0.440 260 E N -0.189 119.894 120.200 -0.195 0.000 2.452 260 E HA 0.040 4.390 4.350 0.000 0.000 0.197 260 E C -0.226 176.390 176.600 0.027 0.000 1.022 260 E CA 0.063 56.435 56.400 -0.047 0.000 0.890 260 E CB 0.514 30.192 29.700 -0.036 0.000 0.918 260 E HN 0.319 nan 8.360 nan 0.000 0.496 261 S N -0.725 115.003 115.700 0.047 0.000 2.617 261 S HA 0.039 4.509 4.470 0.000 0.000 0.269 261 S C 1.316 175.987 174.600 0.119 0.000 1.292 261 S CA -0.077 58.181 58.200 0.097 0.000 1.010 261 S CB 1.428 64.701 63.200 0.122 0.000 0.944 261 S HN 0.144 nan 8.310 nan 0.000 0.536 262 T N -0.353 114.264 114.554 0.104 0.000 3.007 262 T HA -0.095 4.256 4.350 0.000 0.000 0.270 262 T C 1.534 176.280 174.700 0.078 0.000 1.107 262 T CA 0.971 63.122 62.100 0.086 0.000 1.118 262 T CB -0.606 68.304 68.868 0.071 0.000 0.889 262 T HN 0.546 nan 8.240 nan 0.000 0.506 263 L N -0.317 120.958 121.223 0.087 0.000 2.056 263 L HA 0.113 4.453 4.340 0.000 0.000 0.207 263 L C 2.211 179.106 176.870 0.041 0.000 1.078 263 L CA 1.599 56.468 54.840 0.049 0.000 0.749 263 L CB -0.962 41.117 42.059 0.034 0.000 0.901 263 L HN 0.351 nan 8.230 nan 0.000 0.433 264 Y N -0.174 120.091 120.300 -0.059 0.000 2.176 264 Y HA -0.151 4.400 4.550 0.000 0.000 0.291 264 Y C 2.500 178.378 175.900 -0.037 0.000 1.122 264 Y CA 2.110 60.171 58.100 -0.064 0.000 1.128 264 Y CB -0.541 37.886 38.460 -0.054 0.000 1.005 264 Y HN 0.152 nan 8.280 nan 0.000 0.509 265 T N 0.472 115.127 114.554 0.168 0.000 2.665 265 T HA -0.267 4.084 4.350 0.000 0.000 0.268 265 T C 1.552 176.245 174.700 -0.010 0.000 1.035 265 T CA 2.177 64.325 62.100 0.080 0.000 1.151 265 T CB -0.233 68.690 68.868 0.091 0.000 0.862 265 T HN 0.472 nan 8.240 nan 0.000 0.438 266 Q N 0.143 119.936 119.800 -0.010 0.000 2.392 266 Q HA 0.050 4.391 4.340 0.000 0.000 0.203 266 Q C 0.185 176.145 176.000 -0.066 0.000 0.917 266 Q CA -0.043 55.742 55.803 -0.030 0.000 0.939 266 Q CB 0.347 29.079 28.738 -0.010 0.000 1.063 266 Q HN 0.383 nan 8.270 nan 0.000 0.516 267 D N 1.138 121.475 120.400 -0.106 0.000 2.697 267 D HA -0.206 4.434 4.640 0.000 0.000 0.238 267 D C 0.204 176.448 176.300 -0.094 0.000 1.152 267 D CA 0.460 54.367 54.000 -0.155 0.000 0.666 267 D CB -0.415 40.269 40.800 -0.193 0.000 1.037 267 D HN 0.400 nan 8.370 nan 0.000 0.423 268 R N -0.283 120.181 120.500 -0.060 0.000 2.280 268 R HA -0.055 4.286 4.340 0.000 0.000 0.207 268 R C 1.732 178.017 176.300 -0.024 0.000 1.043 268 R CA 0.428 56.508 56.100 -0.033 0.000 1.006 268 R CB 0.299 30.593 30.300 -0.010 0.000 0.885 268 R HN 0.178 nan 8.270 nan 0.000 0.467 269 L N -1.419 119.776 121.223 -0.048 0.000 2.920 269 L HA 0.325 4.665 4.340 0.000 0.000 0.257 269 L C 0.906 177.745 176.870 -0.051 0.000 1.150 269 L CA 0.812 55.633 54.840 -0.033 0.000 0.959 269 L CB 0.900 42.929 42.059 -0.050 0.000 1.321 269 L HN 0.319 nan 8.230 nan 0.000 0.555 270 G N -0.466 108.285 108.800 -0.080 0.000 2.141 270 G HA2 -0.259 3.702 3.960 0.000 0.000 0.242 270 G HA3 -0.259 3.702 3.960 0.000 0.000 0.242 270 G C 1.077 175.919 174.900 -0.096 0.000 0.982 270 G CA 0.445 45.494 45.100 -0.085 0.000 0.662 270 G HN 0.214 nan 8.290 nan 0.000 0.527 271 L N 0.205 121.357 121.223 -0.119 0.000 2.141 271 L HA 0.073 4.414 4.340 0.000 0.000 0.209 271 L C 2.673 179.467 176.870 -0.126 0.000 1.094 271 L CA 2.637 57.430 54.840 -0.078 0.000 0.763 271 L CB -0.492 41.514 42.059 -0.088 0.000 0.908 271 L HN 0.576 nan 8.230 nan 0.000 0.437 272 K N -0.444 119.699 120.400 -0.428 0.000 2.167 272 K HA -0.057 4.264 4.320 0.000 0.000 0.203 272 K C 2.045 178.487 176.600 -0.263 0.000 1.052 272 K CA 0.965 56.833 56.287 -0.697 0.000 0.956 272 K CB 0.206 32.069 32.500 -1.062 0.000 0.735 272 K HN 0.201 nan 8.250 nan 0.000 0.451 273 A N 1.279 123.989 122.820 -0.184 0.000 1.873 273 A HA -0.122 4.198 4.320 0.000 0.000 0.215 273 A C 2.118 179.672 177.584 -0.051 0.000 1.186 273 A CA 1.449 53.427 52.037 -0.099 0.000 0.616 273 A CB -0.456 18.494 19.000 -0.084 0.000 0.823 273 A HN 0.305 nan 8.150 nan 0.000 0.442 274 M N -0.718 118.860 119.600 -0.037 0.000 2.080 274 M HA -0.191 4.290 4.480 0.000 0.000 0.260 274 M C 2.000 178.315 176.300 0.025 0.000 1.068 274 M CA 2.086 57.386 55.300 0.000 0.000 1.109 274 M CB -0.520 32.091 32.600 0.020 0.000 1.342 274 M HN 0.459 nan 8.290 nan 0.000 0.405 275 D N 0.537 120.969 120.400 0.053 0.000 2.123 275 D HA -0.200 4.440 4.640 0.000 0.000 0.196 275 D C 1.847 178.185 176.300 0.063 0.000 0.992 275 D CA 1.427 55.488 54.000 0.102 0.000 0.833 275 D CB -0.085 40.849 40.800 0.223 0.000 0.954 275 D HN 0.252 nan 8.370 nan 0.000 0.455 276 K N -0.102 120.317 120.400 0.031 0.000 2.032 276 K HA -0.132 4.188 4.320 0.000 0.000 0.209 276 K C 1.780 178.387 176.600 0.012 0.000 1.048 276 K CA 1.567 57.862 56.287 0.014 0.000 0.927 276 K CB -0.292 32.200 32.500 -0.013 0.000 0.712 276 K HN 0.101 nan 8.250 nan 0.000 0.441 277 A N 0.148 122.973 122.820 0.007 0.000 2.235 277 A HA 0.170 4.491 4.320 0.000 0.000 0.208 277 A C 1.197 178.790 177.584 0.015 0.000 1.172 277 A CA 0.862 52.903 52.037 0.007 0.000 0.786 277 A CB -0.603 18.397 19.000 0.001 0.000 0.804 277 A HN 0.665 nan 8.150 nan 0.000 0.479 278 G N -0.926 107.888 108.800 0.024 0.000 2.176 278 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 278 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 278 G C 0.511 175.428 174.900 0.028 0.000 1.024 278 G CA 0.593 45.710 45.100 0.029 0.000 0.755 278 G HN 0.617 nan 8.290 nan 0.000 0.507 279 Q N -1.128 118.687 119.800 0.024 0.000 2.408 279 Q HA 0.333 4.674 4.340 0.000 0.000 0.205 279 Q C 1.119 177.116 176.000 -0.005 0.000 0.919 279 Q CA 0.371 56.187 55.803 0.021 0.000 0.932 279 Q CB 0.504 29.258 28.738 0.025 0.000 1.058 279 Q HN 0.626 nan 8.270 nan 0.000 0.517 280 L N 1.202 122.408 121.223 -0.029 0.000 2.295 280 L HA 0.434 4.774 4.340 0.000 0.000 0.285 280 L C -0.701 176.034 176.870 -0.225 0.000 1.035 280 L CA -0.856 53.878 54.840 -0.177 0.000 0.806 280 L CB 1.650 43.633 42.059 -0.127 0.000 1.214 280 L HN -0.192 nan 8.230 nan 0.000 0.426 281 V N 3.134 122.777 119.914 -0.452 0.000 2.487 281 V HA 0.409 4.529 4.120 0.000 0.000 0.298 281 V C -0.750 174.962 176.094 -0.636 0.000 1.028 281 V CA -0.439 61.659 62.300 -0.338 0.000 0.860 281 V CB 1.802 33.480 31.823 -0.242 0.000 0.991 281 V HN 0.379 nan 8.190 nan 0.000 0.427 282 F N 5.124 124.794 119.950 -0.467 0.000 2.308 282 F HA 0.583 5.110 4.527 0.000 0.000 0.370 282 F C 0.055 175.704 175.800 -0.251 0.000 1.100 282 F CA -0.385 57.132 58.000 -0.804 0.000 1.108 282 F CB 0.967 39.006 39.000 -1.602 0.000 1.293 282 F HN 0.188 nan 8.300 nan 0.000 0.478 283 L N 3.296 124.660 121.223 0.236 0.000 2.334 283 L HA 0.901 5.242 4.340 0.000 0.000 0.275 283 L C -0.040 177.152 176.870 0.537 0.000 1.036 283 L CA -0.834 54.233 54.840 0.377 0.000 0.807 283 L CB 1.705 43.932 42.059 0.281 0.000 1.231 283 L HN 0.649 nan 8.230 nan 0.000 0.438 284 A N 3.856 126.878 122.820 0.337 0.000 2.549 284 A HA 0.924 5.244 4.320 0.000 0.000 0.297 284 A C -1.292 176.248 177.584 -0.073 0.000 1.061 284 A CA -0.498 51.555 52.037 0.026 0.000 0.690 284 A CB 2.006 20.999 19.000 -0.011 0.000 1.287 284 A HN 0.704 nan 8.150 nan 0.000 0.402 285 L N -1.314 119.730 121.223 -0.297 0.000 2.545 285 L HA 0.662 5.002 4.340 0.000 0.000 0.258 285 L C -0.433 176.284 176.870 -0.255 0.000 0.942 285 L CA -0.708 53.945 54.840 -0.311 0.000 0.855 285 L CB 1.737 43.363 42.059 -0.721 0.000 1.374 285 L HN 0.807 nan 8.230 nan 0.000 0.411 286 E N 1.328 121.443 120.200 -0.143 0.000 2.465 286 E HA 0.485 4.835 4.350 0.000 0.000 0.260 286 E C 0.050 176.614 176.600 -0.059 0.000 0.980 286 E CA 1.208 57.560 56.400 -0.081 0.000 0.927 286 E CB 0.546 30.219 29.700 -0.044 0.000 0.934 286 E HN 1.042 nan 8.360 nan 0.000 0.459 287 G N 3.469 112.260 108.800 -0.015 0.000 2.345 287 G HA2 -0.032 3.928 3.960 0.000 0.000 0.310 287 G HA3 -0.032 3.928 3.960 0.000 0.000 0.310 287 G C -1.308 173.594 174.900 0.004 0.000 1.476 287 G CA -0.676 44.427 45.100 0.005 0.000 0.978 287 G HN 0.565 nan 8.290 nan 0.000 0.656 288 D N -0.809 119.549 120.400 -0.070 0.000 2.433 288 D HA 0.412 5.052 4.640 0.000 0.000 0.255 288 D C 0.704 176.831 176.300 -0.289 0.000 1.226 288 D CA -0.284 53.654 54.000 -0.103 0.000 1.015 288 D CB 0.611 41.361 40.800 -0.082 0.000 1.091 288 D HN 0.533 nan 8.370 nan 0.000 0.527 289 H N 0.478 119.340 119.070 -0.346 0.000 3.094 289 H HA 0.016 4.572 4.556 0.000 0.000 0.320 289 H C 0.612 175.460 175.328 -0.800 0.000 1.000 289 H CA 0.708 56.408 56.048 -0.580 0.000 1.413 289 H CB -0.100 29.473 29.762 -0.316 0.000 1.405 289 H HN 0.331 nan 8.280 nan 0.000 0.586 290 L N 2.859 122.835 121.223 -2.080 0.000 3.781 290 L HA -0.309 4.031 4.340 0.000 0.000 0.426 290 L C 0.060 176.551 176.870 -0.633 0.000 1.197 290 L CA 0.804 54.909 54.840 -1.225 0.000 0.907 290 L CB -1.189 40.622 42.059 -0.413 0.000 1.812 290 L HN 0.763 nan 8.230 nan 0.000 0.956 291 Q N 1.633 121.018 119.800 -0.692 0.000 2.466 291 Q HA 0.562 4.902 4.340 0.000 0.000 0.242 291 Q C -0.746 175.244 176.000 -0.015 0.000 1.046 291 Q CA -0.745 54.926 55.803 -0.221 0.000 0.841 291 Q CB 0.747 29.381 28.738 -0.173 0.000 1.193 291 Q HN 0.380 nan 8.270 nan 0.000 0.508 292 L N 0.801 122.036 121.223 0.020 0.000 2.445 292 L HA 0.712 5.052 4.340 0.000 0.000 0.262 292 L C -0.398 176.520 176.870 0.080 0.000 0.974 292 L CA -0.812 54.063 54.840 0.058 0.000 0.822 292 L CB 1.746 43.896 42.059 0.153 0.000 1.339 292 L HN 0.352 nan 8.230 nan 0.000 0.409 293 S N -0.297 115.479 115.700 0.126 0.000 2.632 293 S HA 0.314 4.785 4.470 0.000 0.000 0.267 293 S C 0.732 175.387 174.600 0.091 0.000 1.276 293 S CA 0.063 58.326 58.200 0.105 0.000 0.998 293 S CB 1.207 64.486 63.200 0.132 0.000 0.953 293 S HN 0.912 nan 8.310 nan 0.000 0.547 294 E N 0.243 120.422 120.200 -0.035 0.000 2.268 294 E HA -0.184 4.166 4.350 0.000 0.000 0.195 294 E C 1.742 178.096 176.600 -0.411 0.000 0.995 294 E CA 0.991 57.223 56.400 -0.280 0.000 0.836 294 E CB -0.017 29.552 29.700 -0.218 0.000 0.763 294 E HN 0.849 nan 8.360 nan 0.000 0.491 295 E N -0.313 119.880 120.200 -0.011 0.000 2.016 295 E HA -0.191 4.159 4.350 0.000 0.000 0.190 295 E C 1.704 178.432 176.600 0.213 0.000 0.985 295 E CA 1.058 57.543 56.400 0.142 0.000 0.802 295 E CB -0.337 29.471 29.700 0.181 0.000 0.762 295 E HN 0.374 nan 8.360 nan 0.000 0.448 296 W N 0.506 121.883 121.300 0.129 0.000 2.321 296 W HA -0.280 4.381 4.660 0.000 0.000 0.306 296 W C 2.020 178.693 176.519 0.257 0.000 1.217 296 W CA 2.059 59.551 57.345 0.244 0.000 1.257 296 W CB -0.515 29.074 29.460 0.215 0.000 1.145 296 W HN 0.215 nan 8.180 nan 0.000 0.509 297 F N -0.587 119.573 119.950 0.350 0.000 2.161 297 F HA -0.286 4.242 4.527 0.000 0.000 0.300 297 F C 1.919 177.787 175.800 0.114 0.000 1.089 297 F CA 1.913 60.049 58.000 0.226 0.000 1.282 297 F CB -0.901 38.152 39.000 0.090 0.000 1.010 297 F HN -0.114 nan 8.300 nan 0.000 0.485 298 Y N -0.309 120.066 120.300 0.125 0.000 2.314 298 Y HA 0.119 4.669 4.550 0.000 0.000 0.293 298 Y C 2.440 178.208 175.900 -0.220 0.000 1.129 298 Y CA 0.473 58.548 58.100 -0.041 0.000 1.201 298 Y CB -1.436 37.054 38.460 0.049 0.000 0.999 298 Y HN 0.129 nan 8.280 nan 0.000 0.541 299 A N -1.698 121.022 122.820 -0.167 0.000 2.195 299 A HA 0.044 4.364 4.320 0.000 0.000 0.210 299 A C 1.282 178.273 177.584 -0.988 0.000 1.165 299 A CA 0.796 52.512 52.037 -0.535 0.000 0.806 299 A CB -0.290 18.359 19.000 -0.585 0.000 0.847 299 A HN 0.483 nan 8.150 nan 0.000 0.482 300 H N -2.379 116.357 119.070 -0.558 0.000 3.794 300 H HA 0.228 4.784 4.556 0.000 0.000 0.258 300 H C 1.085 176.214 175.328 -0.332 0.000 1.120 300 H CA 0.171 55.854 56.048 -0.609 0.000 1.166 300 H CB 0.582 29.600 29.762 -1.239 0.000 1.517 300 H HN 0.339 nan 8.280 nan 0.000 0.615 301 I N 0.755 121.165 120.570 -0.267 0.000 3.194 301 I HA -0.055 4.115 4.170 0.000 0.000 0.271 301 I C 2.351 178.347 176.117 -0.202 0.000 1.150 301 I CA 0.205 61.407 61.300 -0.164 0.000 1.440 301 I CB -0.405 37.354 38.000 -0.401 0.000 1.276 301 I HN 0.029 nan 8.210 nan 0.000 0.457 302 I N 2.192 122.534 120.570 -0.380 0.000 2.236 302 I HA -0.220 3.951 4.170 0.000 0.000 0.249 302 I C -0.178 175.855 176.117 -0.140 0.000 1.102 302 I CA 2.083 63.258 61.300 -0.208 0.000 1.365 302 I CB -2.396 35.529 38.000 -0.124 0.000 1.051 302 I HN 0.120 nan 8.210 nan 0.000 0.420 303 P HA -0.196 nan 4.420 nan 0.000 0.212 303 P C 1.803 178.953 177.300 -0.250 0.000 1.178 303 P CA 1.544 64.457 63.100 -0.312 0.000 0.915 303 P CB -0.293 31.076 31.700 -0.551 0.000 0.788 304 F N -1.514 118.387 119.950 -0.083 0.000 2.529 304 F HA -0.084 4.443 4.527 0.000 0.000 0.297 304 F C 1.969 177.754 175.800 -0.025 0.000 1.114 304 F CA 1.047 59.017 58.000 -0.049 0.000 1.467 304 F CB -0.948 38.025 39.000 -0.045 0.000 1.096 304 F HN -0.095 nan 8.300 nan 0.000 0.586 305 L N -1.274 120.013 121.223 0.107 0.000 2.642 305 L HA 0.135 4.476 4.340 0.000 0.000 0.233 305 L C 1.143 178.046 176.870 0.055 0.000 1.077 305 L CA -0.093 54.804 54.840 0.094 0.000 0.879 305 L CB -0.290 41.828 42.059 0.098 0.000 1.151 305 L HN 0.041 nan 8.230 nan 0.000 0.495 306 E N 0.000 120.206 120.200 0.010 0.000 2.725 306 E HA 0.000 4.350 4.350 0.000 0.000 0.291 306 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 306 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 306 E HN 0.000 nan 8.360 nan 0.000 0.440