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 1odz_1_B DATA FIRST_RESID 42 DATA SEQUENCE VKPVTVKLVD SQATMETRSL FAFMQEQRRH SIMFGHQHET TQGLTITRTD DATA SEQUENCE GTQSDTFNAV GDFAAVYGWD TLSIVAPKAE GDIVAQVKKA YARGGIITVS DATA SEQUENCE SHFDNPKTDT QKGVWPVGTS WDQTPAVVDS LPGGAYNPVL NGYLDQVAEW DATA SEQUENCE ANNLKDEQGR LIPVIFRLYH ENTGSWFWWG DKQSTPEQYK QLFRYSVEYL DATA SEQUENCE RDVKGVRNFL YAYSPNNFWD VTEANYLERY PGDEWVDVLG FDTYGPVADN DATA SEQUENCE ADWFRNVVAN AALVARMAEA RGKIPVISGI GIRAPDIEAG LYDNQWYRKL DATA SEQUENCE ISGLKADPDA REIAFLLVWR NAPQGVPGXX GTQVPHYWVP ANRPENINNG DATA SEQUENCE TLEDFQAFYA DEFTAFNRDI EQVYQRPTLI V 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 42 V HA 0.000 nan 4.120 nan 0.000 0.244 42 V C 0.000 176.115 176.094 0.035 0.000 1.182 42 V CA 0.000 62.320 62.300 0.033 0.000 1.235 42 V CB 0.000 31.851 31.823 0.047 0.000 1.184 43 K N 4.300 124.719 120.400 0.032 0.000 2.126 43 K HA 0.850 5.171 4.320 0.001 0.000 0.257 43 K C -2.581 174.043 176.600 0.040 0.000 1.007 43 K CA -1.555 54.752 56.287 0.032 0.000 0.928 43 K CB 0.075 32.591 32.500 0.027 0.000 1.013 43 K HN 0.556 nan 8.250 nan 0.000 0.473 44 P HA 0.182 nan 4.420 nan 0.000 0.265 44 P C -0.479 176.852 177.300 0.051 0.000 1.193 44 P CA -0.343 62.785 63.100 0.047 0.000 0.765 44 P CB 0.696 32.420 31.700 0.040 0.000 0.823 45 V N -0.041 119.911 119.914 0.064 0.000 2.960 45 V HA 0.646 4.766 4.120 0.001 0.000 0.315 45 V C -0.272 175.867 176.094 0.075 0.000 1.087 45 V CA -0.623 61.719 62.300 0.070 0.000 0.982 45 V CB 1.963 33.836 31.823 0.084 0.000 1.039 45 V HN 0.363 nan 8.190 nan 0.000 0.437 46 T N 3.273 117.869 114.554 0.071 0.000 2.806 46 T HA 0.636 4.987 4.350 0.001 0.000 0.290 46 T C -0.077 174.673 174.700 0.083 0.000 0.966 46 T CA -0.061 62.076 62.100 0.061 0.000 1.060 46 T CB 1.066 69.961 68.868 0.045 0.000 0.927 46 T HN 1.381 nan 8.240 nan 0.000 0.485 47 V N 0.996 120.942 119.914 0.053 0.000 2.864 47 V HA 0.781 4.902 4.120 0.001 0.000 0.314 47 V C -0.695 175.339 176.094 -0.100 0.000 1.073 47 V CA -1.140 61.164 62.300 0.008 0.000 0.956 47 V CB 2.118 33.938 31.823 -0.004 0.000 1.023 47 V HN 0.779 nan 8.190 nan 0.000 0.435 48 K N 3.541 123.815 120.400 -0.211 0.000 2.604 48 K HA 0.624 4.945 4.320 0.001 0.000 0.247 48 K C -1.572 174.827 176.600 -0.335 0.000 0.956 48 K CA -0.604 55.568 56.287 -0.192 0.000 0.896 48 K CB 1.389 33.839 32.500 -0.083 0.000 1.131 48 K HN 0.875 nan 8.250 nan 0.000 0.440 49 L N 3.488 124.544 121.223 -0.279 0.000 2.334 49 L HA 0.362 4.702 4.340 0.001 0.000 0.270 49 L C 1.742 178.567 176.870 -0.076 0.000 1.018 49 L CA -0.942 53.761 54.840 -0.228 0.000 0.811 49 L CB 1.622 43.584 42.059 -0.161 0.000 1.271 49 L HN 0.354 nan 8.230 nan 0.000 0.443 50 V N -0.361 119.571 119.914 0.030 0.000 2.324 50 V HA -0.226 3.894 4.120 0.001 0.000 0.250 50 V C 0.673 176.777 176.094 0.017 0.000 1.060 50 V CA 1.744 64.062 62.300 0.030 0.000 1.042 50 V CB -0.506 31.436 31.823 0.197 0.000 0.650 50 V HN 0.819 nan 8.190 nan 0.000 0.450 51 D N -0.604 119.864 120.400 0.113 0.000 2.428 51 D HA 0.147 4.788 4.640 0.001 0.000 0.221 51 D C 1.282 177.596 176.300 0.023 0.000 1.123 51 D CA 0.509 54.562 54.000 0.088 0.000 0.869 51 D CB 1.283 42.192 40.800 0.180 0.000 1.032 51 D HN 0.271 nan 8.370 nan 0.000 0.506 52 S N 2.776 118.467 115.700 -0.016 0.000 2.507 52 S HA -0.151 4.320 4.470 0.001 0.000 0.235 52 S C 1.032 175.624 174.600 -0.013 0.000 0.988 52 S CA 0.693 58.876 58.200 -0.028 0.000 0.944 52 S CB -0.135 63.040 63.200 -0.042 0.000 0.762 52 S HN 0.612 nan 8.310 nan 0.000 0.526 53 Q N 0.655 120.455 119.800 0.000 0.000 2.179 53 Q HA 0.503 4.843 4.340 0.001 0.000 0.213 53 Q C 0.420 176.427 176.000 0.011 0.000 0.833 53 Q CA -0.142 55.661 55.803 0.001 0.000 0.990 53 Q CB 0.780 29.515 28.738 -0.006 0.000 1.132 53 Q HN 0.655 nan 8.270 nan 0.000 0.493 54 A N 1.572 124.408 122.820 0.027 0.000 2.492 54 A HA 0.187 4.508 4.320 0.001 0.000 0.236 54 A C 0.815 178.420 177.584 0.035 0.000 1.078 54 A CA 0.043 52.106 52.037 0.042 0.000 0.773 54 A CB 0.104 19.146 19.000 0.070 0.000 1.023 54 A HN 0.342 nan 8.150 nan 0.000 0.504 55 T N -0.005 114.571 114.554 0.036 0.000 2.802 55 T HA 0.225 4.576 4.350 0.001 0.000 0.305 55 T C 1.304 176.043 174.700 0.065 0.000 1.053 55 T CA -0.126 61.994 62.100 0.034 0.000 1.058 55 T CB 0.239 69.117 68.868 0.017 0.000 0.988 55 T HN 0.445 nan 8.240 nan 0.000 0.539 56 M N 0.562 120.200 119.600 0.063 0.000 2.159 56 M HA -0.037 4.444 4.480 0.001 0.000 0.263 56 M C 2.102 178.482 176.300 0.134 0.000 1.063 56 M CA 1.580 56.932 55.300 0.086 0.000 1.110 56 M CB -1.544 31.099 32.600 0.071 0.000 1.374 56 M HN 0.747 nan 8.290 nan 0.000 0.411 57 E N -0.241 120.048 120.200 0.149 0.000 2.106 57 E HA -0.095 4.256 4.350 0.001 0.000 0.192 57 E C 2.025 178.811 176.600 0.311 0.000 0.984 57 E CA 1.608 58.160 56.400 0.252 0.000 0.806 57 E CB -0.440 29.388 29.700 0.214 0.000 0.750 57 E HN 0.430 nan 8.360 nan 0.000 0.458 58 T N 0.373 115.056 114.554 0.215 0.000 2.777 58 T HA -0.090 4.260 4.350 0.001 0.000 0.266 58 T C 1.779 176.624 174.700 0.242 0.000 1.040 58 T CA 1.177 63.414 62.100 0.229 0.000 1.141 58 T CB -0.142 68.823 68.868 0.161 0.000 0.868 58 T HN 0.077 nan 8.240 nan 0.000 0.444 59 R N 0.960 121.571 120.500 0.186 0.000 2.091 59 R HA -0.054 4.286 4.340 0.001 0.000 0.238 59 R C 2.919 179.364 176.300 0.242 0.000 1.136 59 R CA 1.487 57.695 56.100 0.180 0.000 0.959 59 R CB -0.526 29.841 30.300 0.112 0.000 0.856 59 R HN 0.260 nan 8.270 nan 0.000 0.437 60 S N 0.769 116.601 115.700 0.221 0.000 2.368 60 S HA -0.124 4.347 4.470 0.001 0.000 0.225 60 S C 1.880 176.608 174.600 0.214 0.000 1.030 60 S CA 1.070 59.394 58.200 0.207 0.000 0.999 60 S CB -0.182 63.130 63.200 0.186 0.000 0.844 60 S HN 0.250 nan 8.310 nan 0.000 0.459 61 L N 0.789 122.151 121.223 0.233 0.000 2.012 61 L HA 0.026 4.366 4.340 0.001 0.000 0.210 61 L C 1.945 178.984 176.870 0.283 0.000 1.073 61 L CA 2.116 57.069 54.840 0.188 0.000 0.748 61 L CB -1.127 41.101 42.059 0.281 0.000 0.891 61 L HN 0.473 nan 8.230 nan 0.000 0.431 62 F N 0.326 120.382 119.950 0.177 0.000 2.069 62 F HA -0.215 4.313 4.527 0.001 0.000 0.298 62 F C 2.346 178.225 175.800 0.131 0.000 1.113 62 F CA 1.959 60.053 58.000 0.157 0.000 1.214 62 F CB -0.580 38.506 39.000 0.143 0.000 0.978 62 F HN 0.171 nan 8.300 nan 0.000 0.474 63 A N 0.046 123.073 122.820 0.345 0.000 1.908 63 A HA -0.245 4.076 4.320 0.001 0.000 0.218 63 A C 2.118 179.751 177.584 0.081 0.000 1.181 63 A CA 1.698 53.857 52.037 0.204 0.000 0.627 63 A CB -1.642 17.485 19.000 0.212 0.000 0.818 63 A HN 0.582 nan 8.150 nan 0.000 0.445 64 F N 0.363 120.314 119.950 0.002 0.000 2.069 64 F HA -0.213 4.315 4.527 0.001 0.000 0.298 64 F C 2.315 178.084 175.800 -0.052 0.000 1.113 64 F CA 2.282 60.257 58.000 -0.042 0.000 1.214 64 F CB -0.337 38.604 39.000 -0.098 0.000 0.978 64 F HN 0.166 nan 8.300 nan 0.000 0.474 65 M N -0.290 119.235 119.600 -0.125 0.000 2.213 65 M HA -0.211 4.269 4.480 0.001 0.000 0.263 65 M C 2.192 178.319 176.300 -0.289 0.000 1.062 65 M CA 1.251 56.418 55.300 -0.221 0.000 1.105 65 M CB -0.559 32.021 32.600 -0.033 0.000 1.385 65 M HN 0.221 nan 8.290 nan 0.000 0.417 66 Q N 0.202 119.828 119.800 -0.290 0.000 2.096 66 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 66 Q C 1.886 177.789 176.000 -0.161 0.000 0.982 66 Q CA 1.718 57.381 55.803 -0.234 0.000 0.850 66 Q CB -0.248 28.379 28.738 -0.184 0.000 0.901 66 Q HN 0.488 nan 8.270 nan 0.000 0.422 67 E N 0.697 120.786 120.200 -0.185 0.000 2.021 67 E HA -0.145 4.206 4.350 0.001 0.000 0.189 67 E C 1.876 178.397 176.600 -0.131 0.000 0.980 67 E CA 1.160 57.484 56.400 -0.127 0.000 0.803 67 E CB -0.294 29.324 29.700 -0.137 0.000 0.766 67 E HN 0.158 nan 8.360 nan 0.000 0.449 68 Q N 1.425 120.980 119.800 -0.407 0.000 2.152 68 Q HA -0.249 4.092 4.340 0.001 0.000 0.206 68 Q C 2.077 177.963 176.000 -0.191 0.000 0.985 68 Q CA 2.244 57.809 55.803 -0.396 0.000 0.863 68 Q CB -0.409 27.800 28.738 -0.882 0.000 0.904 68 Q HN 0.476 nan 8.270 nan 0.000 0.422 69 R N -0.365 120.024 120.500 -0.186 0.000 2.241 69 R HA -0.040 4.300 4.340 0.001 0.000 0.224 69 R C 1.507 177.751 176.300 -0.093 0.000 1.101 69 R CA 0.970 56.991 56.100 -0.131 0.000 0.995 69 R CB -0.286 29.945 30.300 -0.115 0.000 0.870 69 R HN 0.123 nan 8.270 nan 0.000 0.463 70 R N -0.060 120.382 120.500 -0.096 0.000 2.359 70 R HA 0.135 4.476 4.340 0.001 0.000 0.231 70 R C 0.471 176.566 176.300 -0.342 0.000 0.913 70 R CA 0.113 56.116 56.100 -0.161 0.000 1.075 70 R CB 0.302 30.479 30.300 -0.205 0.000 1.087 70 R HN 0.464 nan 8.270 nan 0.000 0.515 71 H N -1.457 117.579 119.070 -0.056 0.000 3.241 71 H HA 0.200 4.757 4.556 0.001 0.000 0.260 71 H C 0.426 175.516 175.328 -0.396 0.000 1.084 71 H CA 0.357 56.373 56.048 -0.052 0.000 1.203 71 H CB 1.161 30.879 29.762 -0.073 0.000 1.524 71 H HN 0.119 nan 8.280 nan 0.000 0.521 72 S N 0.160 115.422 115.700 -0.731 0.000 2.655 72 S HA 0.500 4.971 4.470 0.001 0.000 0.266 72 S C -1.317 172.743 174.600 -0.900 0.000 1.149 72 S CA -0.915 56.551 58.200 -1.223 0.000 0.818 72 S CB 1.713 64.624 63.200 -0.481 0.000 1.130 72 S HN 0.069 nan 8.310 nan 0.000 0.476 73 I N 1.258 121.457 120.570 -0.618 0.000 2.447 73 I HA 0.343 4.514 4.170 0.001 0.000 0.287 73 I C -0.356 175.743 176.117 -0.029 0.000 1.023 73 I CA -0.661 60.541 61.300 -0.163 0.000 1.083 73 I CB 1.811 39.827 38.000 0.027 0.000 1.245 73 I HN 0.577 nan 8.210 nan 0.000 0.434 74 M N 5.235 124.879 119.600 0.074 0.000 2.238 74 M HA 0.217 4.697 4.480 0.001 0.000 0.347 74 M C -0.509 175.887 176.300 0.160 0.000 1.173 74 M CA -0.046 55.318 55.300 0.106 0.000 1.147 74 M CB 0.755 33.443 32.600 0.146 0.000 1.547 74 M HN 0.371 nan 8.290 nan 0.000 0.455 75 F N 1.683 121.537 119.950 -0.160 0.000 2.411 75 F HA 0.600 5.127 4.527 0.001 0.000 0.350 75 F C 0.289 175.999 175.800 -0.149 0.000 1.114 75 F CA -0.540 57.365 58.000 -0.158 0.000 1.135 75 F CB 0.650 39.263 39.000 -0.647 0.000 1.120 75 F HN 0.475 nan 8.300 nan 0.000 0.495 76 G N 4.483 112.798 108.800 -0.809 0.000 2.432 76 G HA2 0.419 4.380 3.960 0.001 0.000 0.331 76 G HA3 0.419 4.380 3.960 0.001 0.000 0.331 76 G C -2.059 172.298 174.900 -0.905 0.000 1.170 76 G CA -0.548 44.102 45.100 -0.751 0.000 0.943 76 G HN 0.858 nan 8.290 nan 0.000 0.483 77 H N 0.708 119.358 119.070 -0.701 0.000 2.966 77 H HA 0.294 4.851 4.556 0.001 0.000 0.347 77 H C -0.931 174.121 175.328 -0.459 0.000 1.048 77 H CA -0.699 55.068 56.048 -0.467 0.000 1.295 77 H CB 2.281 31.873 29.762 -0.284 0.000 1.744 77 H HN 0.479 nan 8.280 nan 0.000 0.513 78 Q N 2.362 121.804 119.800 -0.596 0.000 2.337 78 Q HA 0.052 4.392 4.340 0.001 0.000 0.270 78 Q C -0.320 175.117 176.000 -0.939 0.000 1.002 78 Q CA 0.695 55.971 55.803 -0.879 0.000 0.888 78 Q CB -0.008 28.000 28.738 -1.217 0.000 1.222 78 Q HN 0.837 nan 8.270 nan 0.000 0.400 79 H N 1.250 119.747 119.070 -0.956 0.000 2.713 79 H HA -0.239 4.318 4.556 0.001 0.000 0.311 79 H C 0.781 175.819 175.328 -0.484 0.000 1.175 79 H CA 0.680 56.360 56.048 -0.613 0.000 1.143 79 H CB -0.503 29.070 29.762 -0.316 0.000 1.434 79 H HN 0.785 nan 8.280 nan 0.000 0.418 80 E N 0.488 120.356 120.200 -0.553 0.000 2.049 80 E HA -0.162 4.188 4.350 0.001 0.000 0.198 80 E C 2.062 178.756 176.600 0.158 0.000 1.007 80 E CA 2.356 58.643 56.400 -0.189 0.000 0.809 80 E CB 0.029 29.575 29.700 -0.258 0.000 0.749 80 E HN 0.618 nan 8.360 nan 0.000 0.450 81 T N -3.480 111.243 114.554 0.281 0.000 3.134 81 T HA 0.169 4.520 4.350 0.001 0.000 0.260 81 T C 1.092 176.007 174.700 0.358 0.000 1.027 81 T CA 0.359 62.687 62.100 0.379 0.000 0.913 81 T CB 0.134 69.253 68.868 0.419 0.000 1.046 81 T HN 0.212 nan 8.240 nan 0.000 0.553 82 T N -1.567 113.223 114.554 0.394 0.000 2.975 82 T HA 0.339 4.689 4.350 0.001 0.000 0.257 82 T C 0.349 175.180 174.700 0.218 0.000 1.003 82 T CA -0.333 61.988 62.100 0.369 0.000 0.932 82 T CB 0.160 69.399 68.868 0.618 0.000 1.087 82 T HN 0.395 nan 8.240 nan 0.000 0.512 83 Q N 0.176 120.073 119.800 0.161 0.000 2.289 83 Q HA 0.655 4.995 4.340 0.001 0.000 0.270 83 Q C -1.042 175.017 176.000 0.098 0.000 1.038 83 Q CA -1.041 54.799 55.803 0.061 0.000 0.812 83 Q CB 2.567 31.270 28.738 -0.058 0.000 1.300 83 Q HN 0.468 nan 8.270 nan 0.000 0.427 84 G N 0.696 109.545 108.800 0.081 0.000 2.632 84 G HA2 0.377 4.338 3.960 0.001 0.000 0.292 84 G HA3 0.377 4.338 3.960 0.001 0.000 0.292 84 G C -0.286 174.629 174.900 0.024 0.000 1.465 84 G CA -0.733 44.418 45.100 0.084 0.000 0.824 84 G HN 0.564 nan 8.290 nan 0.000 0.509 85 L N 0.108 121.317 121.223 -0.023 0.000 2.313 85 L HA 0.121 4.461 4.340 0.001 0.000 0.214 85 L C 2.497 179.333 176.870 -0.057 0.000 1.119 85 L CA 1.737 56.528 54.840 -0.082 0.000 0.809 85 L CB 0.171 42.108 42.059 -0.204 0.000 0.933 85 L HN 0.724 nan 8.230 nan 0.000 0.449 86 T N -3.214 111.326 114.554 -0.025 0.000 3.091 86 T HA 0.287 4.638 4.350 0.001 0.000 0.277 86 T C 0.422 175.134 174.700 0.020 0.000 0.996 86 T CA -0.475 61.618 62.100 -0.011 0.000 0.897 86 T CB -0.263 68.595 68.868 -0.017 0.000 1.109 86 T HN 0.158 nan 8.240 nan 0.000 0.534 87 I N 0.066 120.658 120.570 0.037 0.000 2.488 87 I HA 0.648 4.819 4.170 0.001 0.000 0.299 87 I C 1.038 177.179 176.117 0.039 0.000 0.984 87 I CA -0.806 60.526 61.300 0.055 0.000 1.250 87 I CB 1.985 40.039 38.000 0.090 0.000 1.389 87 I HN 0.065 nan 8.210 nan 0.000 0.488 88 T N 1.722 116.299 114.554 0.038 0.000 3.023 88 T HA 0.375 4.726 4.350 0.001 0.000 0.253 88 T C 0.697 175.417 174.700 0.033 0.000 1.038 88 T CA -0.278 61.839 62.100 0.028 0.000 0.962 88 T CB 0.057 68.938 68.868 0.021 0.000 1.018 88 T HN 0.742 nan 8.240 nan 0.000 0.521 89 R N 0.914 121.442 120.500 0.046 0.000 2.744 89 R HA 0.507 4.848 4.340 0.001 0.000 0.279 89 R C -0.155 176.189 176.300 0.074 0.000 0.977 89 R CA -0.336 55.795 56.100 0.050 0.000 0.906 89 R CB 1.678 32.006 30.300 0.046 0.000 1.197 89 R HN 0.243 nan 8.270 nan 0.000 0.463 90 T N -3.135 111.463 114.554 0.073 0.000 3.248 90 T HA 0.009 4.359 4.350 0.001 0.000 0.271 90 T C 0.454 175.214 174.700 0.099 0.000 1.005 90 T CA -0.411 61.751 62.100 0.102 0.000 0.902 90 T CB -0.173 68.749 68.868 0.091 0.000 1.102 90 T HN 0.605 nan 8.240 nan 0.000 0.548 91 D N 0.940 121.387 120.400 0.078 0.000 2.328 91 D HA 0.217 4.857 4.640 0.001 0.000 0.226 91 D C 1.618 177.953 176.300 0.058 0.000 1.066 91 D CA 0.365 54.397 54.000 0.052 0.000 0.861 91 D CB -0.611 40.208 40.800 0.032 0.000 0.912 91 D HN 0.568 nan 8.370 nan 0.000 0.521 92 G N -0.007 108.860 108.800 0.112 0.000 2.159 92 G HA2 -0.297 3.664 3.960 0.001 0.000 0.227 92 G HA3 -0.297 3.664 3.960 0.001 0.000 0.227 92 G C 0.960 175.915 174.900 0.090 0.000 0.986 92 G CA 0.647 45.823 45.100 0.126 0.000 0.651 92 G HN 0.593 nan 8.290 nan 0.000 0.523 93 T N -2.854 111.767 114.554 0.110 0.000 3.001 93 T HA 0.505 4.855 4.350 0.001 0.000 0.251 93 T C 0.681 175.517 174.700 0.226 0.000 1.040 93 T CA 0.841 63.010 62.100 0.115 0.000 0.985 93 T CB 0.549 69.453 68.868 0.059 0.000 1.011 93 T HN 0.514 nan 8.240 nan 0.000 0.509 94 Q N 1.111 121.064 119.800 0.255 0.000 2.413 94 Q HA 0.686 5.026 4.340 0.001 0.000 0.276 94 Q C -1.193 175.016 176.000 0.348 0.000 1.099 94 Q CA -0.949 54.990 55.803 0.227 0.000 0.814 94 Q CB 2.492 31.299 28.738 0.116 0.000 1.379 94 Q HN 0.422 nan 8.270 nan 0.000 0.436 95 S N -0.676 115.196 115.700 0.286 0.000 2.570 95 S HA 0.281 4.752 4.470 0.001 0.000 0.270 95 S C -0.451 174.282 174.600 0.222 0.000 1.149 95 S CA -0.700 57.686 58.200 0.310 0.000 0.837 95 S CB 1.405 64.886 63.200 0.468 0.000 1.124 95 S HN 0.525 nan 8.310 nan 0.000 0.465 96 D N 1.830 122.351 120.400 0.202 0.000 2.178 96 D HA -0.018 4.623 4.640 0.001 0.000 0.201 96 D C 1.740 178.091 176.300 0.085 0.000 0.980 96 D CA 1.915 55.981 54.000 0.111 0.000 0.842 96 D CB -0.532 40.316 40.800 0.081 0.000 0.948 96 D HN 0.708 nan 8.370 nan 0.000 0.472 97 T N 0.152 114.804 114.554 0.164 0.000 2.708 97 T HA -0.152 4.199 4.350 0.001 0.000 0.266 97 T C 1.765 176.535 174.700 0.118 0.000 1.037 97 T CA 0.662 62.883 62.100 0.202 0.000 1.146 97 T CB -0.514 68.616 68.868 0.437 0.000 0.865 97 T HN 0.155 nan 8.240 nan 0.000 0.435 98 F N 2.631 122.535 119.950 -0.077 0.000 2.134 98 F HA -0.119 4.409 4.527 0.001 0.000 0.299 98 F C 2.013 177.697 175.800 -0.193 0.000 1.097 98 F CA 1.047 58.880 58.000 -0.278 0.000 1.264 98 F CB -0.227 38.402 39.000 -0.618 0.000 1.001 98 F HN 0.048 nan 8.300 nan 0.000 0.479 99 N N 0.449 119.213 118.700 0.106 0.000 2.396 99 N HA -0.061 4.680 4.740 0.001 0.000 0.180 99 N C 1.752 177.218 175.510 -0.073 0.000 1.028 99 N CA 1.095 54.168 53.050 0.038 0.000 0.893 99 N CB -0.466 38.061 38.487 0.066 0.000 0.967 99 N HN 0.426 nan 8.380 nan 0.000 0.440 100 A N -0.017 122.753 122.820 -0.083 0.000 1.943 100 A HA 0.068 4.388 4.320 0.001 0.000 0.213 100 A C 1.884 179.356 177.584 -0.187 0.000 1.181 100 A CA 1.440 53.429 52.037 -0.079 0.000 0.653 100 A CB 0.061 19.065 19.000 0.008 0.000 0.833 100 A HN 0.181 nan 8.150 nan 0.000 0.451 101 V N -5.958 113.740 119.914 -0.360 0.000 3.411 101 V HA 0.578 4.699 4.120 0.001 0.000 0.287 101 V C 1.136 176.672 176.094 -0.931 0.000 1.543 101 V CA 0.743 62.615 62.300 -0.713 0.000 1.028 101 V CB -0.342 30.824 31.823 -1.096 0.000 0.840 101 V HN 1.544 nan 8.190 nan 0.000 0.435 102 G N 0.244 108.504 108.800 -0.900 0.000 2.141 102 G HA2 -0.190 3.771 3.960 0.001 0.000 0.242 102 G HA3 -0.190 3.771 3.960 0.001 0.000 0.242 102 G C -0.257 173.929 174.900 -1.190 0.000 0.982 102 G CA 0.457 44.853 45.100 -1.173 0.000 0.662 102 G HN 0.797 nan 8.290 nan 0.000 0.527 103 D N -1.147 118.759 120.400 -0.823 0.000 2.596 103 D HA 0.638 5.279 4.640 0.001 0.000 0.234 103 D C 0.012 176.393 176.300 0.135 0.000 1.181 103 D CA -0.731 53.161 54.000 -0.181 0.000 0.856 103 D CB 0.979 41.851 40.800 0.119 0.000 1.498 103 D HN -0.076 nan 8.370 nan 0.000 0.446 104 F N 1.011 121.285 119.950 0.540 0.000 2.406 104 F HA 0.512 5.040 4.527 0.001 0.000 0.327 104 F C 1.442 177.519 175.800 0.463 0.000 1.153 104 F CA -0.554 57.726 58.000 0.468 0.000 1.218 104 F CB 0.505 39.750 39.000 0.409 0.000 1.215 104 F HN 0.293 nan 8.300 nan 0.000 0.570 105 A N 1.222 124.327 122.820 0.476 0.000 2.555 105 A HA 0.339 4.659 4.320 0.001 0.000 0.233 105 A C 1.161 178.727 177.584 -0.030 0.000 1.060 105 A CA 0.226 52.355 52.037 0.154 0.000 0.759 105 A CB -0.327 18.573 19.000 -0.166 0.000 0.995 105 A HN 1.024 nan 8.150 nan 0.000 0.506 106 A N 1.900 124.706 122.820 -0.023 0.000 1.968 106 A HA 0.322 4.642 4.320 0.001 0.000 0.217 106 A C 0.805 178.397 177.584 0.013 0.000 1.169 106 A CA 1.431 53.508 52.037 0.066 0.000 0.638 106 A CB -0.203 18.843 19.000 0.077 0.000 0.812 106 A HN 0.891 nan 8.150 nan 0.000 0.446 107 V N -0.063 119.717 119.914 -0.223 0.000 2.448 107 V HA 0.401 4.521 4.120 0.001 0.000 0.295 107 V C -1.453 174.409 176.094 -0.386 0.000 1.025 107 V CA -0.586 61.547 62.300 -0.279 0.000 0.859 107 V CB 1.063 32.495 31.823 -0.652 0.000 0.988 107 V HN 0.359 nan 8.190 nan 0.000 0.431 108 Y N 2.578 122.694 120.300 -0.306 0.000 2.356 108 Y HA 0.672 5.222 4.550 0.001 0.000 0.334 108 Y C 0.805 176.362 175.900 -0.573 0.000 0.958 108 Y CA -0.592 57.219 58.100 -0.481 0.000 1.196 108 Y CB 1.881 40.109 38.460 -0.387 0.000 1.137 108 Y HN 0.700 nan 8.280 nan 0.000 0.485 109 G N 3.354 111.781 108.800 -0.623 0.000 2.348 109 G HA2 0.466 4.426 3.960 0.001 0.000 0.312 109 G HA3 0.466 4.426 3.960 0.001 0.000 0.312 109 G C -1.038 173.392 174.900 -0.784 0.000 1.126 109 G CA -0.271 44.521 45.100 -0.514 0.000 0.865 109 G HN 0.541 nan 8.290 nan 0.000 0.474 110 W N -0.479 120.665 121.300 -0.259 0.000 3.179 110 W HA 0.550 5.210 4.660 0.001 0.000 0.372 110 W C -0.911 175.466 176.519 -0.237 0.000 1.137 110 W CA -0.515 56.617 57.345 -0.356 0.000 1.100 110 W CB 1.979 31.277 29.460 -0.270 0.000 1.503 110 W HN 0.417 nan 8.180 nan 0.000 0.601 111 D N -0.861 119.576 120.400 0.062 0.000 2.602 111 D HA 0.107 4.747 4.640 0.001 0.000 0.236 111 D C 0.881 177.139 176.300 -0.069 0.000 1.209 111 D CA -0.049 53.965 54.000 0.023 0.000 0.831 111 D CB 2.483 43.378 40.800 0.158 0.000 1.478 111 D HN 0.293 nan 8.370 nan 0.000 0.438 112 T N -0.166 114.321 114.554 -0.111 0.000 3.025 112 T HA -0.080 4.271 4.350 0.001 0.000 0.270 112 T C 2.046 176.724 174.700 -0.037 0.000 1.126 112 T CA 0.648 62.668 62.100 -0.134 0.000 1.105 112 T CB -0.229 68.522 68.868 -0.196 0.000 0.884 112 T HN 0.382 nan 8.240 nan 0.000 0.522 113 L N 0.777 122.028 121.223 0.047 0.000 2.450 113 L HA 0.038 4.379 4.340 0.001 0.000 0.224 113 L C 2.283 179.193 176.870 0.067 0.000 1.149 113 L CA 0.695 55.601 54.840 0.109 0.000 0.816 113 L CB -0.324 41.854 42.059 0.199 0.000 0.932 113 L HN 0.283 nan 8.230 nan 0.000 0.449 114 S N -1.144 114.550 115.700 -0.009 0.000 2.557 114 S HA 0.308 4.779 4.470 0.001 0.000 0.223 114 S C 1.435 175.942 174.600 -0.155 0.000 0.969 114 S CA -0.043 58.125 58.200 -0.054 0.000 0.927 114 S CB 0.476 63.627 63.200 -0.083 0.000 0.806 114 S HN 0.288 nan 8.310 nan 0.000 0.489 115 I N -0.637 119.814 120.570 -0.197 0.000 3.878 115 I HA 0.182 4.352 4.170 0.001 0.000 0.273 115 I C -0.243 175.833 176.117 -0.069 0.000 1.165 115 I CA 0.283 61.406 61.300 -0.295 0.000 1.360 115 I CB 0.486 38.107 38.000 -0.632 0.000 1.539 115 I HN -0.052 nan 8.210 nan 0.000 0.447 116 V N 2.852 122.763 119.914 -0.004 0.000 2.465 116 V HA 0.477 4.598 4.120 0.001 0.000 0.279 116 V C 0.546 176.681 176.094 0.069 0.000 1.045 116 V CA -0.991 61.354 62.300 0.075 0.000 0.938 116 V CB 1.114 33.007 31.823 0.118 0.000 0.986 116 V HN 0.290 nan 8.190 nan 0.000 0.467 117 A N 7.433 130.307 122.820 0.090 0.000 2.540 117 A HA 0.334 4.655 4.320 0.001 0.000 0.239 117 A C -0.940 176.696 177.584 0.087 0.000 1.061 117 A CA -0.525 51.564 52.037 0.088 0.000 0.758 117 A CB -0.135 18.923 19.000 0.098 0.000 0.991 117 A HN 0.794 nan 8.150 nan 0.000 0.502 118 P HA 0.135 nan 4.420 nan 0.000 0.258 118 P C -0.534 176.811 177.300 0.076 0.000 1.416 118 P CA -0.235 62.914 63.100 0.082 0.000 0.927 118 P CB -0.190 31.561 31.700 0.086 0.000 1.444 119 K N -0.072 120.372 120.400 0.073 0.000 3.257 119 K HA -0.194 4.126 4.320 0.001 0.000 0.270 119 K C 1.089 177.735 176.600 0.077 0.000 0.984 119 K CA 0.170 56.495 56.287 0.064 0.000 0.739 119 K CB -1.835 30.695 32.500 0.049 0.000 1.351 119 K HN 0.238 nan 8.250 nan 0.000 0.463 120 A N 0.884 123.763 122.820 0.098 0.000 2.032 120 A HA -0.221 4.099 4.320 0.001 0.000 0.221 120 A C 1.699 179.339 177.584 0.093 0.000 1.165 120 A CA 1.639 53.736 52.037 0.100 0.000 0.645 120 A CB -0.089 18.990 19.000 0.131 0.000 0.807 120 A HN 0.615 nan 8.150 nan 0.000 0.453 121 E N -1.233 119.037 120.200 0.117 0.000 2.474 121 E HA 0.372 4.723 4.350 0.001 0.000 0.195 121 E C 0.667 177.351 176.600 0.139 0.000 1.039 121 E CA 0.132 56.620 56.400 0.146 0.000 0.881 121 E CB 0.030 29.889 29.700 0.265 0.000 0.970 121 E HN 0.713 nan 8.360 nan 0.000 0.486 122 G N 1.861 110.713 108.800 0.086 0.000 2.712 122 G HA2 -0.179 3.782 3.960 0.001 0.000 0.686 122 G HA3 -0.179 3.782 3.960 0.001 0.000 0.686 122 G C -0.790 174.128 174.900 0.029 0.000 1.321 122 G CA -0.832 44.303 45.100 0.058 0.000 0.813 122 G HN 0.077 nan 8.290 nan 0.000 0.599 123 D N -0.280 120.131 120.400 0.017 0.000 2.400 123 D HA 0.313 4.954 4.640 0.001 0.000 0.238 123 D C 1.711 177.972 176.300 -0.065 0.000 1.157 123 D CA 1.126 55.129 54.000 0.004 0.000 0.889 123 D CB 0.883 41.699 40.800 0.026 0.000 1.199 123 D HN 0.846 nan 8.370 nan 0.000 0.436 124 I N -1.886 118.621 120.570 -0.105 0.000 4.442 124 I HA 0.048 4.219 4.170 0.001 0.000 0.331 124 I C 1.308 177.264 176.117 -0.268 0.000 1.364 124 I CA -0.338 60.752 61.300 -0.350 0.000 1.207 124 I CB 0.360 37.892 38.000 -0.780 0.000 1.298 124 I HN 0.046 nan 8.210 nan 0.000 0.463 125 V N 2.303 122.175 119.914 -0.069 0.000 2.282 125 V HA -0.318 3.802 4.120 0.001 0.000 0.249 125 V C 3.115 179.096 176.094 -0.189 0.000 1.057 125 V CA 2.716 64.933 62.300 -0.138 0.000 1.032 125 V CB -0.965 30.779 31.823 -0.132 0.000 0.645 125 V HN 0.649 nan 8.190 nan 0.000 0.447 126 A N -0.775 121.957 122.820 -0.147 0.000 1.902 126 A HA -0.280 4.040 4.320 0.001 0.000 0.217 126 A C 2.129 179.627 177.584 -0.144 0.000 1.181 126 A CA 2.052 54.014 52.037 -0.125 0.000 0.623 126 A CB -0.464 18.486 19.000 -0.082 0.000 0.818 126 A HN 0.602 nan 8.150 nan 0.000 0.443 127 Q N -0.673 119.009 119.800 -0.198 0.000 2.123 127 Q HA -0.003 4.337 4.340 0.001 0.000 0.199 127 Q C 2.025 177.890 176.000 -0.225 0.000 0.966 127 Q CA 1.321 57.020 55.803 -0.174 0.000 0.845 127 Q CB -0.408 28.230 28.738 -0.167 0.000 0.907 127 Q HN 0.419 nan 8.270 nan 0.000 0.439 128 V N 0.995 120.665 119.914 -0.406 0.000 2.343 128 V HA -0.297 3.824 4.120 0.001 0.000 0.247 128 V C 1.919 177.927 176.094 -0.145 0.000 1.051 128 V CA 1.872 64.027 62.300 -0.241 0.000 1.036 128 V CB -0.381 31.308 31.823 -0.223 0.000 0.654 128 V HN 0.321 nan 8.190 nan 0.000 0.451 129 K N -0.113 120.189 120.400 -0.163 0.000 2.057 129 K HA -0.188 4.133 4.320 0.001 0.000 0.207 129 K C 2.249 178.805 176.600 -0.074 0.000 1.049 129 K CA 1.463 57.685 56.287 -0.108 0.000 0.931 129 K CB -0.216 32.210 32.500 -0.123 0.000 0.714 129 K HN 0.406 nan 8.250 nan 0.000 0.440 130 K N 0.378 120.716 120.400 -0.104 0.000 2.057 130 K HA -0.107 4.214 4.320 0.001 0.000 0.207 130 K C 2.226 178.714 176.600 -0.187 0.000 1.049 130 K CA 1.235 57.452 56.287 -0.117 0.000 0.931 130 K CB -0.131 32.307 32.500 -0.102 0.000 0.714 130 K HN 0.130 nan 8.250 nan 0.000 0.440 131 A N 0.683 123.344 122.820 -0.264 0.000 1.902 131 A HA -0.207 4.114 4.320 0.001 0.000 0.217 131 A C 2.061 179.467 177.584 -0.297 0.000 1.181 131 A CA 1.305 53.004 52.037 -0.564 0.000 0.623 131 A CB -0.761 17.624 19.000 -1.024 0.000 0.818 131 A HN 0.402 nan 8.150 nan 0.000 0.443 132 Y N 0.668 120.804 120.300 -0.274 0.000 2.224 132 Y HA -0.047 4.504 4.550 0.001 0.000 0.289 132 Y C 2.587 178.387 175.900 -0.166 0.000 1.146 132 Y CA 0.903 58.877 58.100 -0.211 0.000 1.182 132 Y CB -0.485 37.825 38.460 -0.249 0.000 0.983 132 Y HN 0.302 nan 8.280 nan 0.000 0.524 133 A N 0.100 122.837 122.820 -0.139 0.000 2.015 133 A HA -0.167 4.154 4.320 0.001 0.000 0.219 133 A C 2.281 179.771 177.584 -0.156 0.000 1.163 133 A CA 1.484 53.418 52.037 -0.171 0.000 0.646 133 A CB -0.641 18.304 19.000 -0.092 0.000 0.806 133 A HN 0.475 nan 8.150 nan 0.000 0.448 134 R N -1.130 119.289 120.500 -0.134 0.000 2.323 134 R HA 0.122 4.463 4.340 0.001 0.000 0.198 134 R C 1.196 177.481 176.300 -0.026 0.000 0.988 134 R CA 0.720 56.781 56.100 -0.064 0.000 1.041 134 R CB -0.257 29.985 30.300 -0.097 0.000 0.926 134 R HN 0.683 nan 8.270 nan 0.000 0.476 135 G N -0.610 108.137 108.800 -0.089 0.000 2.143 135 G HA2 -0.241 3.719 3.960 0.001 0.000 0.249 135 G HA3 -0.241 3.719 3.960 0.001 0.000 0.249 135 G C 0.283 175.238 174.900 0.093 0.000 0.981 135 G CA -0.019 45.070 45.100 -0.018 0.000 0.665 135 G HN 0.574 nan 8.290 nan 0.000 0.528 136 G N -0.801 108.061 108.800 0.103 0.000 2.606 136 G HA2 0.562 4.523 3.960 0.001 0.000 0.252 136 G HA3 0.562 4.523 3.960 0.001 0.000 0.252 136 G C 0.085 175.159 174.900 0.289 0.000 1.206 136 G CA -0.479 44.759 45.100 0.231 0.000 0.861 136 G HN 0.644 nan 8.290 nan 0.000 0.561 137 I N 0.615 121.364 120.570 0.298 0.000 2.412 137 I HA 0.295 4.466 4.170 0.001 0.000 0.296 137 I C -0.475 175.778 176.117 0.227 0.000 0.987 137 I CA -0.744 60.717 61.300 0.268 0.000 1.180 137 I CB 1.899 39.974 38.000 0.127 0.000 1.340 137 I HN 0.080 nan 8.210 nan 0.000 0.455 138 I N 4.198 124.899 120.570 0.219 0.000 2.404 138 I HA 0.398 4.568 4.170 0.001 0.000 0.293 138 I C 0.058 176.260 176.117 0.143 0.000 0.992 138 I CA -0.329 61.098 61.300 0.212 0.000 1.149 138 I CB 1.381 39.529 38.000 0.245 0.000 1.315 138 I HN 0.479 nan 8.210 nan 0.000 0.446 139 T N 5.521 120.128 114.554 0.088 0.000 2.893 139 T HA 0.715 5.066 4.350 0.001 0.000 0.293 139 T C -1.206 173.533 174.700 0.065 0.000 1.027 139 T CA -0.350 61.783 62.100 0.055 0.000 0.988 139 T CB 1.624 70.493 68.868 0.003 0.000 1.043 139 T HN 0.275 nan 8.240 nan 0.000 0.461 140 V N 4.732 124.673 119.914 0.045 0.000 2.531 140 V HA 0.589 4.710 4.120 0.001 0.000 0.301 140 V C 0.315 176.335 176.094 -0.123 0.000 1.034 140 V CA -0.774 61.542 62.300 0.027 0.000 0.865 140 V CB 1.877 33.747 31.823 0.079 0.000 0.995 140 V HN 1.109 nan 8.190 nan 0.000 0.424 141 S N 2.763 118.367 115.700 -0.159 0.000 2.738 141 S HA 0.670 5.141 4.470 0.001 0.000 0.284 141 S C 0.191 174.520 174.600 -0.452 0.000 1.146 141 S CA -0.287 57.695 58.200 -0.364 0.000 0.997 141 S CB 1.667 64.703 63.200 -0.274 0.000 1.081 141 S HN 1.044 nan 8.310 nan 0.000 0.553 142 S N -0.466 114.809 115.700 -0.708 0.000 2.130 142 S HA 0.311 4.781 4.470 0.001 0.000 0.165 142 S C -1.170 172.985 174.600 -0.742 0.000 1.677 142 S CA -0.709 56.919 58.200 -0.953 0.000 1.227 142 S CB -0.776 61.547 63.200 -1.462 0.000 1.115 142 S HN 0.691 nan 8.310 nan 0.000 0.452 143 H N 2.137 121.037 119.070 -0.283 0.000 2.970 143 H HA 0.334 4.891 4.556 0.001 0.000 0.226 143 H C -0.482 174.873 175.328 0.046 0.000 1.909 143 H CA -0.383 55.620 56.048 -0.076 0.000 1.388 143 H CB -0.721 29.083 29.762 0.070 0.000 1.773 143 H HN 0.477 nan 8.280 nan 0.000 0.559 144 F N 0.996 121.073 119.950 0.211 0.000 2.518 144 F HA -0.011 4.516 4.527 0.001 0.000 0.359 144 F C 1.155 177.199 175.800 0.406 0.000 1.118 144 F CA -0.391 57.747 58.000 0.230 0.000 1.287 144 F CB 0.314 39.588 39.000 0.457 0.000 1.132 144 F HN 0.347 nan 8.300 nan 0.000 0.587 145 D N 0.893 121.476 120.400 0.304 0.000 2.362 145 D HA -0.098 4.543 4.640 0.001 0.000 0.238 145 D C 0.246 176.755 176.300 0.348 0.000 1.212 145 D CA 0.069 54.241 54.000 0.286 0.000 0.902 145 D CB 0.327 41.184 40.800 0.094 0.000 1.180 145 D HN 0.318 nan 8.370 nan 0.000 0.445 146 N N 1.263 119.974 118.700 0.019 0.000 2.401 146 N HA 0.058 4.799 4.740 0.001 0.000 0.255 146 N C -1.959 173.275 175.510 -0.460 0.000 1.110 146 N CA -1.545 51.129 53.050 -0.628 0.000 0.949 146 N CB 1.269 39.518 38.487 -0.398 0.000 1.110 146 N HN -0.014 nan 8.380 nan 0.000 0.490 147 P HA -0.103 nan 4.420 nan 0.000 0.222 147 P C 0.949 177.950 177.300 -0.498 0.000 1.147 147 P CA 1.159 64.012 63.100 -0.412 0.000 0.790 147 P CB 0.399 31.818 31.700 -0.468 0.000 0.780 148 K N -0.094 119.878 120.400 -0.714 0.000 2.243 148 K HA -0.013 4.308 4.320 0.001 0.000 0.201 148 K C 1.211 177.338 176.600 -0.788 0.000 1.051 148 K CA 1.525 57.108 56.287 -1.173 0.000 0.970 148 K CB 0.012 32.032 32.500 -0.799 0.000 0.755 148 K HN 0.167 nan 8.250 nan 0.000 0.465 149 T N -1.912 112.381 114.554 -0.434 0.000 3.111 149 T HA 0.022 4.372 4.350 0.001 0.000 0.284 149 T C 0.874 175.499 174.700 -0.124 0.000 0.983 149 T CA -0.005 61.951 62.100 -0.240 0.000 0.900 149 T CB 0.173 68.932 68.868 -0.181 0.000 1.132 149 T HN 0.224 nan 8.240 nan 0.000 0.531 150 D N 2.576 122.919 120.400 -0.095 0.000 2.310 150 D HA -0.148 4.493 4.640 0.001 0.000 0.212 150 D C 1.811 178.131 176.300 0.033 0.000 0.965 150 D CA 1.583 55.590 54.000 0.011 0.000 0.879 150 D CB -0.848 40.014 40.800 0.103 0.000 0.921 150 D HN 0.557 nan 8.370 nan 0.000 0.510 151 T N -3.086 111.477 114.554 0.014 0.000 3.118 151 T HA -0.037 4.314 4.350 0.001 0.000 0.260 151 T C 1.418 176.132 174.700 0.023 0.000 1.139 151 T CA 0.319 62.437 62.100 0.031 0.000 1.085 151 T CB -0.027 68.862 68.868 0.034 0.000 0.934 151 T HN -0.000 nan 8.240 nan 0.000 0.518 152 Q N 0.758 120.562 119.800 0.005 0.000 2.360 152 Q HA 0.250 4.590 4.340 0.001 0.000 0.202 152 Q C 0.269 176.280 176.000 0.019 0.000 0.915 152 Q CA 0.094 55.900 55.803 0.005 0.000 0.943 152 Q CB 0.144 28.872 28.738 -0.017 0.000 1.064 152 Q HN 0.615 nan 8.270 nan 0.000 0.511 153 K N 0.047 120.467 120.400 0.035 0.000 2.527 153 K HA 0.084 4.405 4.320 0.001 0.000 0.278 153 K C 0.836 177.472 176.600 0.059 0.000 0.981 153 K CA 0.932 57.252 56.287 0.055 0.000 1.009 153 K CB 0.392 32.941 32.500 0.080 0.000 0.895 153 K HN 0.277 nan 8.250 nan 0.000 0.493 154 G N 0.983 109.827 108.800 0.073 0.000 4.316 154 G HA2 -0.076 3.885 3.960 0.001 0.000 0.196 154 G HA3 -0.076 3.885 3.960 0.001 0.000 0.196 154 G C -0.846 174.110 174.900 0.094 0.000 1.059 154 G CA -0.540 44.605 45.100 0.074 0.000 0.917 154 G HN 0.392 nan 8.290 nan 0.000 0.309 155 V N 2.007 121.973 119.914 0.086 0.000 2.318 155 V HA 0.455 4.576 4.120 0.001 0.000 0.271 155 V C -0.108 176.072 176.094 0.143 0.000 1.030 155 V CA -0.779 61.588 62.300 0.111 0.000 0.844 155 V CB 0.855 32.723 31.823 0.076 0.000 1.015 155 V HN 0.406 nan 8.190 nan 0.000 0.460 156 W N 8.979 130.300 121.300 0.036 0.000 2.314 156 W HA 0.212 4.872 4.660 0.001 0.000 0.339 156 W C -1.029 175.520 176.519 0.050 0.000 1.293 156 W CA -0.848 56.525 57.345 0.047 0.000 1.288 156 W CB 0.858 30.325 29.460 0.011 0.000 1.186 156 W HN 0.453 nan 8.180 nan 0.000 0.566 157 P HA 0.040 nan 4.420 nan 0.000 0.258 157 P C -0.413 176.583 177.300 -0.507 0.000 1.416 157 P CA 0.009 62.270 63.100 -1.399 0.000 0.927 157 P CB -0.022 30.747 31.700 -1.550 0.000 1.444 158 V N 1.300 121.079 119.914 -0.224 0.000 2.584 158 V HA 0.183 4.304 4.120 0.001 0.000 0.303 158 V C 1.826 177.889 176.094 -0.052 0.000 1.035 158 V CA 1.900 64.139 62.300 -0.100 0.000 1.172 158 V CB -0.364 31.434 31.823 -0.041 0.000 0.896 158 V HN 0.594 nan 8.190 nan 0.000 0.486 159 G N 3.491 112.269 108.800 -0.038 0.000 2.179 159 G HA2 -0.246 3.714 3.960 0.001 0.000 0.260 159 G HA3 -0.246 3.714 3.960 0.001 0.000 0.260 159 G C 0.337 175.282 174.900 0.073 0.000 0.977 159 G CA 0.552 45.651 45.100 -0.001 0.000 0.641 159 G HN 1.194 nan 8.290 nan 0.000 0.533 160 T N -2.879 111.743 114.554 0.112 0.000 2.893 160 T HA 0.700 5.051 4.350 0.001 0.000 0.279 160 T C 1.583 176.490 174.700 0.344 0.000 0.991 160 T CA 0.809 63.078 62.100 0.281 0.000 0.950 160 T CB 1.322 70.448 68.868 0.430 0.000 1.223 160 T HN 0.333 nan 8.240 nan 0.000 0.585 161 S N -0.417 115.479 115.700 0.326 0.000 2.402 161 S HA -0.081 4.390 4.470 0.001 0.000 0.233 161 S C 1.366 175.939 174.600 -0.045 0.000 1.030 161 S CA 1.107 59.312 58.200 0.008 0.000 1.003 161 S CB -0.445 62.325 63.200 -0.716 0.000 0.813 161 S HN 0.714 nan 8.310 nan 0.000 0.477 162 W N 1.701 123.157 121.300 0.260 0.000 3.256 162 W HA 0.231 4.891 4.660 0.001 0.000 0.269 162 W C 0.382 176.855 176.519 -0.078 0.000 1.310 162 W CA -0.501 56.906 57.345 0.104 0.000 1.673 162 W CB -0.339 29.120 29.460 -0.000 0.000 1.115 162 W HN 0.215 nan 8.180 nan 0.000 0.686 163 D N 1.324 121.787 120.400 0.105 0.000 2.344 163 D HA 0.011 4.651 4.640 0.001 0.000 0.253 163 D C 0.979 177.327 176.300 0.080 0.000 1.255 163 D CA 0.496 54.512 54.000 0.027 0.000 0.894 163 D CB 0.869 41.664 40.800 -0.008 0.000 1.067 163 D HN 0.133 nan 8.370 nan 0.000 0.492 164 Q N 1.682 121.506 119.800 0.041 0.000 2.482 164 Q HA 0.001 4.342 4.340 0.001 0.000 0.209 164 Q C 0.281 176.303 176.000 0.037 0.000 0.961 164 Q CA 0.346 56.169 55.803 0.033 0.000 0.945 164 Q CB 0.153 28.896 28.738 0.008 0.000 1.012 164 Q HN 0.449 nan 8.270 nan 0.000 0.515 165 T N 3.895 118.462 114.554 0.021 0.000 2.750 165 T HA 0.013 4.363 4.350 0.001 0.000 0.277 165 T C -2.380 172.338 174.700 0.030 0.000 0.996 165 T CA -0.724 61.375 62.100 -0.003 0.000 1.195 165 T CB 0.200 69.035 68.868 -0.055 0.000 0.963 165 T HN 0.038 nan 8.240 nan 0.000 0.516 166 P HA 0.228 nan 4.420 nan 0.000 0.263 166 P C -0.323 177.008 177.300 0.053 0.000 1.195 166 P CA 0.031 63.176 63.100 0.075 0.000 0.762 166 P CB 0.501 32.230 31.700 0.048 0.000 0.799 167 A N 3.124 126.025 122.820 0.135 0.000 2.635 167 A HA 0.173 4.493 4.320 0.001 0.000 0.279 167 A C 1.319 178.969 177.584 0.111 0.000 1.122 167 A CA 0.034 52.066 52.037 -0.008 0.000 0.965 167 A CB -0.293 18.491 19.000 -0.360 0.000 1.221 167 A HN 0.309 nan 8.150 nan 0.000 0.566 168 V N -0.578 119.468 119.914 0.221 0.000 2.302 168 V HA -0.148 3.973 4.120 0.001 0.000 0.243 168 V C 2.465 178.590 176.094 0.052 0.000 1.036 168 V CA 2.140 64.547 62.300 0.179 0.000 1.020 168 V CB -0.713 31.213 31.823 0.171 0.000 0.657 168 V HN 0.313 nan 8.190 nan 0.000 0.453 169 V N 0.636 120.574 119.914 0.041 0.000 2.332 169 V HA -0.272 3.849 4.120 0.001 0.000 0.248 169 V C 1.980 178.066 176.094 -0.012 0.000 1.055 169 V CA 2.290 64.593 62.300 0.004 0.000 1.038 169 V CB -0.671 31.160 31.823 0.013 0.000 0.651 169 V HN 0.567 nan 8.190 nan 0.000 0.450 170 D N -0.785 119.626 120.400 0.018 0.000 2.349 170 D HA 0.014 4.655 4.640 0.001 0.000 0.224 170 D C 1.983 178.297 176.300 0.023 0.000 1.029 170 D CA 0.649 54.678 54.000 0.048 0.000 0.879 170 D CB 0.311 41.219 40.800 0.181 0.000 0.906 170 D HN 0.376 nan 8.370 nan 0.000 0.528 171 S N -0.552 115.126 115.700 -0.037 0.000 2.512 171 S HA 0.204 4.675 4.470 0.001 0.000 0.216 171 S C 0.946 175.422 174.600 -0.208 0.000 1.006 171 S CA -0.342 57.800 58.200 -0.096 0.000 0.915 171 S CB 1.010 64.155 63.200 -0.093 0.000 0.824 171 S HN 0.129 nan 8.310 nan 0.000 0.497 172 L N 2.295 123.379 121.223 -0.231 0.000 2.472 172 L HA 0.273 4.613 4.340 0.001 0.000 0.260 172 L C -2.435 174.208 176.870 -0.379 0.000 1.209 172 L CA -2.231 52.368 54.840 -0.401 0.000 0.817 172 L CB -0.255 41.636 42.059 -0.279 0.000 1.106 172 L HN -0.113 nan 8.230 nan 0.000 0.479 173 P HA 0.013 nan 4.420 nan 0.000 0.262 173 P C 0.590 177.793 177.300 -0.162 0.000 1.182 173 P CA 1.104 64.047 63.100 -0.261 0.000 0.761 173 P CB 0.615 32.199 31.700 -0.193 0.000 0.795 174 G N 2.047 110.771 108.800 -0.125 0.000 2.279 174 G HA2 -0.149 3.811 3.960 0.001 0.000 0.223 174 G HA3 -0.149 3.811 3.960 0.001 0.000 0.223 174 G C 0.597 175.431 174.900 -0.111 0.000 1.015 174 G CA -0.218 44.822 45.100 -0.100 0.000 0.621 174 G HN 0.875 nan 8.290 nan 0.000 0.506 175 G N 0.033 108.755 108.800 -0.130 0.000 2.467 175 G HA2 0.642 4.602 3.960 0.001 0.000 0.257 175 G HA3 0.642 4.602 3.960 0.001 0.000 0.257 175 G C 1.193 175.981 174.900 -0.187 0.000 1.227 175 G CA 0.754 45.778 45.100 -0.127 0.000 0.835 175 G HN 1.316 nan 8.290 nan 0.000 0.556 176 A N 1.204 123.860 122.820 -0.274 0.000 2.070 176 A HA -0.002 4.318 4.320 0.001 0.000 0.220 176 A C 1.343 178.501 177.584 -0.711 0.000 1.159 176 A CA 1.030 52.758 52.037 -0.515 0.000 0.656 176 A CB -0.293 18.291 19.000 -0.694 0.000 0.800 176 A HN 0.723 nan 8.150 nan 0.000 0.453 177 Y N -1.055 119.163 120.300 -0.136 0.000 2.507 177 Y HA 0.132 4.683 4.550 0.001 0.000 0.254 177 Y C 1.876 177.650 175.900 -0.210 0.000 1.171 177 Y CA -0.135 57.861 58.100 -0.173 0.000 1.238 177 Y CB -0.154 38.189 38.460 -0.195 0.000 1.148 177 Y HN 0.405 nan 8.280 nan 0.000 0.525 178 N N 1.740 120.362 118.700 -0.131 0.000 2.137 178 N HA -0.154 4.586 4.740 0.001 0.000 0.190 178 N C -1.149 174.269 175.510 -0.153 0.000 1.017 178 N CA 1.405 54.357 53.050 -0.163 0.000 0.859 178 N CB -0.524 37.853 38.487 -0.184 0.000 1.002 178 N HN 0.215 nan 8.380 nan 0.000 0.428 179 P HA -0.060 nan 4.420 nan 0.000 0.218 179 P C 1.739 178.938 177.300 -0.169 0.000 1.149 179 P CA 0.673 63.705 63.100 -0.113 0.000 0.817 179 P CB 0.063 31.713 31.700 -0.084 0.000 0.785 180 V N -0.304 119.487 119.914 -0.204 0.000 2.270 180 V HA -0.205 3.916 4.120 0.001 0.000 0.245 180 V C 2.388 178.043 176.094 -0.733 0.000 1.043 180 V CA 1.499 63.588 62.300 -0.351 0.000 1.014 180 V CB -1.356 30.318 31.823 -0.249 0.000 0.645 180 V HN 0.046 nan 8.190 nan 0.000 0.447 181 L N 1.219 122.065 121.223 -0.628 0.000 2.043 181 L HA -0.195 4.146 4.340 0.001 0.000 0.212 181 L C 2.169 178.741 176.870 -0.496 0.000 1.075 181 L CA 2.074 56.530 54.840 -0.640 0.000 0.752 181 L CB -1.060 40.828 42.059 -0.286 0.000 0.891 181 L HN 0.326 nan 8.230 nan 0.000 0.432 182 N N 0.151 118.622 118.700 -0.382 0.000 2.166 182 N HA -0.113 4.627 4.740 0.001 0.000 0.186 182 N C 1.818 177.203 175.510 -0.209 0.000 1.019 182 N CA 1.340 54.140 53.050 -0.417 0.000 0.856 182 N CB -0.897 37.436 38.487 -0.258 0.000 0.993 182 N HN 0.550 nan 8.380 nan 0.000 0.426 183 G N -0.091 108.602 108.800 -0.178 0.000 2.422 183 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 183 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 183 G C 1.362 176.314 174.900 0.087 0.000 1.146 183 G CA 0.463 45.542 45.100 -0.034 0.000 0.769 183 G HN 0.407 nan 8.290 nan 0.000 0.547 184 Y N 0.358 120.613 120.300 -0.075 0.000 2.145 184 Y HA -0.067 4.483 4.550 0.001 0.000 0.286 184 Y C 2.846 178.740 175.900 -0.010 0.000 1.145 184 Y CA 0.326 58.382 58.100 -0.072 0.000 1.148 184 Y CB -0.282 37.968 38.460 -0.349 0.000 0.981 184 Y HN 0.058 nan 8.280 nan 0.000 0.507 185 L N -0.185 121.075 121.223 0.062 0.000 2.083 185 L HA -0.230 4.111 4.340 0.001 0.000 0.209 185 L C 1.851 178.854 176.870 0.223 0.000 1.083 185 L CA 0.986 55.898 54.840 0.120 0.000 0.752 185 L CB -0.540 41.473 42.059 -0.075 0.000 0.899 185 L HN 0.240 nan 8.230 nan 0.000 0.433 186 D N -0.022 120.509 120.400 0.218 0.000 2.123 186 D HA -0.204 4.437 4.640 0.001 0.000 0.196 186 D C 2.318 178.716 176.300 0.163 0.000 0.992 186 D CA 1.239 55.369 54.000 0.217 0.000 0.833 186 D CB -0.117 40.788 40.800 0.174 0.000 0.954 186 D HN 0.415 nan 8.370 nan 0.000 0.455 187 Q N 0.027 119.929 119.800 0.169 0.000 2.119 187 Q HA -0.059 4.282 4.340 0.001 0.000 0.201 187 Q C 2.408 178.516 176.000 0.179 0.000 0.972 187 Q CA 0.597 56.499 55.803 0.164 0.000 0.847 187 Q CB 0.115 28.952 28.738 0.165 0.000 0.903 187 Q HN 0.131 nan 8.270 nan 0.000 0.433 188 V N 1.121 121.146 119.914 0.184 0.000 2.287 188 V HA -0.317 3.804 4.120 0.001 0.000 0.248 188 V C 2.284 178.471 176.094 0.155 0.000 1.053 188 V CA 1.978 64.373 62.300 0.157 0.000 1.027 188 V CB -1.012 30.902 31.823 0.152 0.000 0.646 188 V HN 0.420 nan 8.190 nan 0.000 0.447 189 A N -0.319 122.559 122.820 0.097 0.000 1.902 189 A HA -0.259 4.062 4.320 0.001 0.000 0.217 189 A C 2.187 179.776 177.584 0.008 0.000 1.181 189 A CA 2.058 54.091 52.037 -0.006 0.000 0.623 189 A CB -0.535 18.467 19.000 0.004 0.000 0.818 189 A HN 0.549 nan 8.150 nan 0.000 0.443 190 E N -1.096 119.147 120.200 0.072 0.000 2.110 190 E HA -0.212 4.139 4.350 0.001 0.000 0.193 190 E C 1.635 178.285 176.600 0.084 0.000 0.988 190 E CA 1.488 57.922 56.400 0.056 0.000 0.804 190 E CB -0.395 29.349 29.700 0.073 0.000 0.745 190 E HN 0.733 nan 8.360 nan 0.000 0.458 191 W N 0.638 121.909 121.300 -0.048 0.000 2.355 191 W HA -0.179 4.482 4.660 0.001 0.000 0.309 191 W C 2.212 178.675 176.519 -0.093 0.000 1.206 191 W CA 2.541 59.855 57.345 -0.053 0.000 1.284 191 W CB -0.597 28.853 29.460 -0.016 0.000 1.145 191 W HN 0.134 nan 8.180 nan 0.000 0.502 192 A N 0.669 123.577 122.820 0.147 0.000 1.877 192 A HA -0.256 4.065 4.320 0.001 0.000 0.216 192 A C 1.753 179.166 177.584 -0.285 0.000 1.186 192 A CA 2.013 53.959 52.037 -0.152 0.000 0.620 192 A CB -1.110 17.623 19.000 -0.445 0.000 0.822 192 A HN 0.434 nan 8.150 nan 0.000 0.443 193 N N 0.457 119.029 118.700 -0.213 0.000 2.520 193 N HA -0.055 4.686 4.740 0.001 0.000 0.185 193 N C 0.669 176.065 175.510 -0.191 0.000 1.068 193 N CA 0.758 53.692 53.050 -0.193 0.000 0.911 193 N CB -0.279 38.124 38.487 -0.139 0.000 0.961 193 N HN 0.519 nan 8.380 nan 0.000 0.446 194 N N 0.146 118.711 118.700 -0.225 0.000 2.187 194 N HA 0.042 4.783 4.740 0.001 0.000 0.212 194 N C -0.316 174.995 175.510 -0.332 0.000 1.152 194 N CA -0.149 52.762 53.050 -0.232 0.000 0.872 194 N CB 0.871 39.252 38.487 -0.176 0.000 1.025 194 N HN 0.096 nan 8.380 nan 0.000 0.514 195 L N 2.178 123.129 121.223 -0.454 0.000 2.375 195 L HA 0.206 4.547 4.340 0.001 0.000 0.276 195 L C -0.366 176.254 176.870 -0.417 0.000 1.162 195 L CA 0.285 54.782 54.840 -0.572 0.000 0.991 195 L CB -0.344 41.207 42.059 -0.847 0.000 1.315 195 L HN -0.192 nan 8.230 nan 0.000 0.431 196 K N 2.204 122.408 120.400 -0.327 0.000 2.318 196 K HA 0.426 4.747 4.320 0.001 0.000 0.249 196 K C -0.749 175.726 176.600 -0.210 0.000 0.942 196 K CA -0.933 55.203 56.287 -0.252 0.000 0.808 196 K CB 1.636 34.026 32.500 -0.184 0.000 1.189 196 K HN 0.534 nan 8.250 nan 0.000 0.428 197 D N 0.627 120.930 120.400 -0.161 0.000 2.447 197 D HA -0.083 4.558 4.640 0.001 0.000 0.265 197 D C 1.003 177.270 176.300 -0.054 0.000 1.250 197 D CA -0.279 53.684 54.000 -0.062 0.000 1.046 197 D CB 0.487 41.336 40.800 0.080 0.000 1.095 197 D HN 0.569 nan 8.370 nan 0.000 0.555 198 E N -0.502 119.679 120.200 -0.031 0.000 2.333 198 E HA -0.248 4.102 4.350 0.001 0.000 0.198 198 E C 0.841 177.421 176.600 -0.034 0.000 1.007 198 E CA 1.141 57.519 56.400 -0.037 0.000 0.845 198 E CB -0.349 29.333 29.700 -0.031 0.000 0.766 198 E HN 0.478 nan 8.360 nan 0.000 0.507 199 Q N -0.034 119.750 119.800 -0.027 0.000 2.360 199 Q HA 0.188 4.529 4.340 0.001 0.000 0.202 199 Q C 1.041 177.020 176.000 -0.036 0.000 0.915 199 Q CA 0.679 56.467 55.803 -0.026 0.000 0.943 199 Q CB 0.608 29.337 28.738 -0.014 0.000 1.064 199 Q HN 0.543 nan 8.270 nan 0.000 0.511 200 G N 1.525 110.294 108.800 -0.052 0.000 2.159 200 G HA2 -0.268 3.693 3.960 0.001 0.000 0.256 200 G HA3 -0.268 3.693 3.960 0.001 0.000 0.256 200 G C 0.105 174.960 174.900 -0.076 0.000 0.977 200 G CA -0.105 44.955 45.100 -0.067 0.000 0.652 200 G HN 0.204 nan 8.290 nan 0.000 0.531 201 R N -0.287 120.170 120.500 -0.070 0.000 2.428 201 R HA 0.561 4.902 4.340 0.001 0.000 0.294 201 R C 0.747 176.963 176.300 -0.140 0.000 1.000 201 R CA -0.768 55.287 56.100 -0.076 0.000 0.960 201 R CB 1.038 31.319 30.300 -0.032 0.000 1.076 201 R HN 0.240 nan 8.270 nan 0.000 0.475 202 L N 3.278 124.408 121.223 -0.154 0.000 2.456 202 L HA 0.157 4.498 4.340 0.001 0.000 0.272 202 L C 0.558 177.227 176.870 -0.335 0.000 1.189 202 L CA 0.214 54.917 54.840 -0.228 0.000 0.846 202 L CB 0.256 42.207 42.059 -0.180 0.000 1.111 202 L HN 0.381 nan 8.230 nan 0.000 0.475 203 I N 4.443 124.720 120.570 -0.489 0.000 2.352 203 I HA 0.210 4.381 4.170 0.001 0.000 0.290 203 I C -2.020 173.853 176.117 -0.408 0.000 1.036 203 I CA -1.889 58.934 61.300 -0.794 0.000 1.336 203 I CB 1.051 38.505 38.000 -0.910 0.000 1.407 203 I HN 0.314 nan 8.210 nan 0.000 0.497 204 P HA 0.147 nan 4.420 nan 0.000 0.271 204 P C -0.934 176.430 177.300 0.106 0.000 1.218 204 P CA -0.069 63.054 63.100 0.039 0.000 0.780 204 P CB 0.849 32.681 31.700 0.219 0.000 0.901 205 V N 4.212 124.250 119.914 0.207 0.000 2.760 205 V HA 0.322 4.442 4.120 0.001 0.000 0.309 205 V C 0.054 176.195 176.094 0.079 0.000 1.077 205 V CA -0.562 61.845 62.300 0.179 0.000 0.910 205 V CB 2.096 34.071 31.823 0.254 0.000 1.008 205 V HN 0.362 nan 8.190 nan 0.000 0.424 206 I N 4.894 125.512 120.570 0.081 0.000 2.294 206 I HA 0.230 4.401 4.170 0.001 0.000 0.295 206 I C -0.590 175.500 176.117 -0.046 0.000 1.098 206 I CA 0.069 61.405 61.300 0.060 0.000 1.277 206 I CB 0.106 38.212 38.000 0.177 0.000 1.434 206 I HN 0.468 nan 8.210 nan 0.000 0.498 207 F N 7.438 127.108 119.950 -0.466 0.000 2.404 207 F HA 0.402 4.929 4.527 0.001 0.000 0.358 207 F C 0.467 176.108 175.800 -0.266 0.000 1.120 207 F CA -0.697 56.942 58.000 -0.601 0.000 1.144 207 F CB 0.523 38.747 39.000 -1.293 0.000 1.133 207 F HN 0.351 nan 8.300 nan 0.000 0.495 208 R N 7.158 127.260 120.500 -0.664 0.000 2.265 208 R HA 0.555 4.896 4.340 0.001 0.000 0.328 208 R C -1.672 174.161 176.300 -0.778 0.000 0.969 208 R CA -0.517 55.310 56.100 -0.455 0.000 0.832 208 R CB 0.636 30.792 30.300 -0.240 0.000 1.139 208 R HN 0.796 nan 8.270 nan 0.000 0.457 209 L N 5.450 126.337 121.223 -0.560 0.000 2.317 209 L HA 0.387 4.728 4.340 0.001 0.000 0.281 209 L C -0.465 176.166 176.870 -0.399 0.000 1.024 209 L CA -0.774 53.572 54.840 -0.823 0.000 0.810 209 L CB 1.154 42.574 42.059 -1.067 0.000 1.240 209 L HN 0.775 nan 8.230 nan 0.000 0.427 210 Y N 2.722 122.621 120.300 -0.669 0.000 3.027 210 Y HA -0.252 4.298 4.550 0.001 0.000 0.195 210 Y C 0.757 176.489 175.900 -0.280 0.000 1.381 210 Y CA -0.144 57.247 58.100 -1.181 0.000 1.015 210 Y CB -1.941 35.985 38.460 -0.890 0.000 1.329 210 Y HN 0.643 nan 8.280 nan 0.000 0.462 211 H N 0.189 119.199 119.070 -0.100 0.000 2.603 211 H HA 0.286 4.842 4.556 0.001 0.000 0.370 211 H C 0.759 176.311 175.328 0.373 0.000 1.225 211 H CA -0.177 55.938 56.048 0.111 0.000 1.410 211 H CB 0.694 30.460 29.762 0.007 0.000 1.495 211 H HN 0.545 nan 8.280 nan 0.000 0.602 212 E N -0.101 120.197 120.200 0.163 0.000 2.586 212 E HA -0.250 4.101 4.350 0.001 0.000 0.259 212 E C 0.561 177.020 176.600 -0.235 0.000 1.107 212 E CA 0.715 57.135 56.400 0.032 0.000 0.754 212 E CB -1.019 28.847 29.700 0.276 0.000 1.335 212 E HN 0.845 nan 8.360 nan 0.000 0.411 213 N N -0.475 118.147 118.700 -0.130 0.000 2.494 213 N HA -0.096 4.644 4.740 0.001 0.000 0.182 213 N C 1.340 176.632 175.510 -0.365 0.000 1.076 213 N CA 1.502 54.435 53.050 -0.195 0.000 0.908 213 N CB -0.199 38.107 38.487 -0.301 0.000 0.967 213 N HN 0.320 nan 8.380 nan 0.000 0.449 214 T N -3.857 110.478 114.554 -0.365 0.000 3.148 214 T HA 0.283 4.633 4.350 0.001 0.000 0.253 214 T C 0.979 175.451 174.700 -0.380 0.000 1.134 214 T CA 0.012 61.920 62.100 -0.320 0.000 1.051 214 T CB -0.042 68.634 68.868 -0.319 0.000 0.959 214 T HN 0.227 nan 8.240 nan 0.000 0.525 215 G N 0.706 109.107 108.800 -0.666 0.000 2.820 215 G HA2 0.492 4.453 3.960 0.001 0.000 0.291 215 G HA3 0.492 4.453 3.960 0.001 0.000 0.291 215 G C 0.256 174.609 174.900 -0.912 0.000 1.323 215 G CA -0.276 44.278 45.100 -0.910 0.000 1.055 215 G HN 0.314 nan 8.290 nan 0.000 0.520 216 S N -1.978 113.290 115.700 -0.720 0.000 2.749 216 S HA 0.055 4.526 4.470 0.001 0.000 0.246 216 S C 1.009 175.406 174.600 -0.338 0.000 1.023 216 S CA -0.117 57.824 58.200 -0.432 0.000 1.012 216 S CB -0.402 62.687 63.200 -0.186 0.000 0.942 216 S HN 0.819 nan 8.310 nan 0.000 0.531 217 W N 0.414 121.471 121.300 -0.404 0.000 2.678 217 W HA 0.535 5.196 4.660 0.001 0.000 0.256 217 W C 0.043 176.199 176.519 -0.604 0.000 1.280 217 W CA -0.824 56.244 57.345 -0.462 0.000 1.345 217 W CB -0.573 28.572 29.460 -0.525 0.000 1.118 217 W HN 0.090 nan 8.180 nan 0.000 0.629 218 F N 0.944 120.463 119.950 -0.719 0.000 2.523 218 F HA 0.224 4.752 4.527 0.001 0.000 0.329 218 F C 1.517 176.740 175.800 -0.963 0.000 1.061 218 F CA -1.667 55.649 58.000 -1.141 0.000 0.967 218 F CB 0.738 38.427 39.000 -2.185 0.000 1.218 218 F HN -0.088 nan 8.300 nan 0.000 0.480 219 W N 0.498 121.472 121.300 -0.543 0.000 2.825 219 W HA -0.074 4.587 4.660 0.001 0.000 0.243 219 W C 0.455 176.922 176.519 -0.088 0.000 1.293 219 W CA 0.033 57.240 57.345 -0.230 0.000 1.403 219 W CB -0.936 28.480 29.460 -0.074 0.000 1.134 219 W HN 0.801 nan 8.180 nan 0.000 0.666 220 W N 1.734 122.875 121.300 -0.266 0.000 3.239 220 W HA 0.682 5.343 4.660 0.001 0.000 0.368 220 W C 0.662 177.128 176.519 -0.087 0.000 1.154 220 W CA -1.163 56.061 57.345 -0.202 0.000 1.860 220 W CB -0.864 28.273 29.460 -0.540 0.000 1.094 220 W HN -0.171 nan 8.180 nan 0.000 0.643 221 G N 1.493 110.137 108.800 -0.261 0.000 2.535 221 G HA2 0.057 4.017 3.960 0.001 0.000 0.282 221 G HA3 0.057 4.017 3.960 0.001 0.000 0.282 221 G C 0.771 175.576 174.900 -0.158 0.000 1.350 221 G CA 0.337 45.260 45.100 -0.295 0.000 1.039 221 G HN 0.242 nan 8.290 nan 0.000 0.509 222 D N -1.041 119.232 120.400 -0.213 0.000 2.269 222 D HA -0.074 4.567 4.640 0.001 0.000 0.208 222 D C 1.626 177.881 176.300 -0.076 0.000 0.963 222 D CA 0.809 54.731 54.000 -0.130 0.000 0.864 222 D CB -0.008 40.706 40.800 -0.144 0.000 0.936 222 D HN 0.432 nan 8.370 nan 0.000 0.505 223 K N -0.618 119.729 120.400 -0.088 0.000 2.459 223 K HA 0.048 4.368 4.320 0.001 0.000 0.193 223 K C 1.363 177.951 176.600 -0.020 0.000 1.030 223 K CA 0.364 56.623 56.287 -0.046 0.000 1.026 223 K CB 0.314 32.785 32.500 -0.049 0.000 0.809 223 K HN 0.047 nan 8.250 nan 0.000 0.504 224 Q N -0.139 119.652 119.800 -0.015 0.000 2.282 224 Q HA 0.077 4.418 4.340 0.001 0.000 0.206 224 Q C -0.502 175.538 176.000 0.066 0.000 0.878 224 Q CA -0.109 55.713 55.803 0.032 0.000 0.944 224 Q CB 1.376 30.144 28.738 0.050 0.000 1.100 224 Q HN 0.138 nan 8.270 nan 0.000 0.509 225 S N -1.757 113.976 115.700 0.055 0.000 2.543 225 S HA 0.450 4.921 4.470 0.001 0.000 0.274 225 S C -0.174 174.461 174.600 0.058 0.000 1.149 225 S CA -0.824 57.423 58.200 0.078 0.000 0.866 225 S CB 1.060 64.348 63.200 0.146 0.000 1.111 225 S HN 0.139 nan 8.310 nan 0.000 0.457 226 T N -0.328 114.258 114.554 0.053 0.000 2.860 226 T HA 0.431 4.782 4.350 0.001 0.000 0.299 226 T C -1.850 172.892 174.700 0.071 0.000 1.045 226 T CA -1.014 61.114 62.100 0.046 0.000 1.071 226 T CB -0.111 68.778 68.868 0.034 0.000 0.985 226 T HN 0.339 nan 8.240 nan 0.000 0.537 227 P HA -0.131 nan 4.420 nan 0.000 0.216 227 P C 1.519 178.876 177.300 0.095 0.000 1.153 227 P CA 1.165 64.314 63.100 0.081 0.000 0.858 227 P CB 0.067 31.798 31.700 0.052 0.000 0.789 228 E N -0.009 120.223 120.200 0.054 0.000 2.110 228 E HA -0.220 4.131 4.350 0.001 0.000 0.193 228 E C 2.059 178.671 176.600 0.020 0.000 0.988 228 E CA 1.582 57.999 56.400 0.028 0.000 0.804 228 E CB -0.796 28.913 29.700 0.014 0.000 0.745 228 E HN 0.236 nan 8.360 nan 0.000 0.458 229 Q N -1.260 118.563 119.800 0.037 0.000 2.084 229 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 229 Q C 1.918 177.931 176.000 0.022 0.000 0.978 229 Q CA 1.635 57.451 55.803 0.021 0.000 0.844 229 Q CB -0.365 28.396 28.738 0.038 0.000 0.898 229 Q HN 0.446 nan 8.270 nan 0.000 0.426 230 Y N 1.509 121.799 120.300 -0.016 0.000 2.145 230 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 230 Y C 1.806 177.689 175.900 -0.028 0.000 1.145 230 Y CA 1.631 59.724 58.100 -0.012 0.000 1.148 230 Y CB 0.127 38.601 38.460 0.024 0.000 0.981 230 Y HN -0.102 nan 8.280 nan 0.000 0.507 231 K N -0.416 119.975 120.400 -0.016 0.000 2.057 231 K HA -0.213 4.107 4.320 0.001 0.000 0.207 231 K C 2.106 178.566 176.600 -0.232 0.000 1.049 231 K CA 1.532 57.727 56.287 -0.152 0.000 0.931 231 K CB -0.176 32.267 32.500 -0.096 0.000 0.714 231 K HN 0.352 nan 8.250 nan 0.000 0.440 232 Q N 0.760 120.460 119.800 -0.167 0.000 2.084 232 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 232 Q C 2.248 178.157 176.000 -0.151 0.000 0.978 232 Q CA 1.061 56.767 55.803 -0.162 0.000 0.844 232 Q CB -0.419 28.255 28.738 -0.107 0.000 0.898 232 Q HN 0.231 nan 8.270 nan 0.000 0.426 233 L N -0.042 121.064 121.223 -0.195 0.000 2.012 233 L HA -0.158 4.183 4.340 0.001 0.000 0.210 233 L C 2.180 178.979 176.870 -0.119 0.000 1.073 233 L CA 1.630 56.350 54.840 -0.200 0.000 0.748 233 L CB -0.768 41.048 42.059 -0.406 0.000 0.891 233 L HN 0.136 nan 8.230 nan 0.000 0.431 234 F N 0.050 119.756 119.950 -0.407 0.000 2.102 234 F HA -0.227 4.301 4.527 0.001 0.000 0.298 234 F C 2.581 178.212 175.800 -0.280 0.000 1.105 234 F CA 1.691 59.557 58.000 -0.225 0.000 1.239 234 F CB -0.096 38.692 39.000 -0.355 0.000 0.991 234 F HN -0.007 nan 8.300 nan 0.000 0.474 235 R N -1.238 119.099 120.500 -0.273 0.000 2.066 235 R HA -0.214 4.127 4.340 0.001 0.000 0.232 235 R C 2.150 178.119 176.300 -0.553 0.000 1.131 235 R CA 1.768 57.325 56.100 -0.906 0.000 0.955 235 R CB -1.084 28.413 30.300 -1.337 0.000 0.851 235 R HN 0.424 nan 8.270 nan 0.000 0.432 236 Y N 1.659 121.757 120.300 -0.337 0.000 2.114 236 Y HA -0.275 4.275 4.550 0.001 0.000 0.282 236 Y C 2.225 178.101 175.900 -0.040 0.000 1.165 236 Y CA 1.826 59.837 58.100 -0.149 0.000 1.148 236 Y CB -0.256 38.139 38.460 -0.108 0.000 0.972 236 Y HN -0.071 nan 8.280 nan 0.000 0.504 237 S N -0.685 114.944 115.700 -0.119 0.000 2.371 237 S HA -0.150 4.321 4.470 0.001 0.000 0.224 237 S C 2.135 176.702 174.600 -0.055 0.000 1.029 237 S CA 1.251 59.396 58.200 -0.092 0.000 0.978 237 S CB -0.651 62.631 63.200 0.138 0.000 0.833 237 S HN 0.331 nan 8.310 nan 0.000 0.466 238 V N 1.967 121.806 119.914 -0.125 0.000 2.295 238 V HA -0.196 3.924 4.120 0.001 0.000 0.246 238 V C 2.503 178.612 176.094 0.025 0.000 1.049 238 V CA 2.001 64.223 62.300 -0.131 0.000 1.024 238 V CB -0.630 31.083 31.823 -0.183 0.000 0.648 238 V HN 0.538 nan 8.190 nan 0.000 0.447 239 E N -0.788 119.457 120.200 0.076 0.000 2.085 239 E HA -0.300 4.050 4.350 0.001 0.000 0.194 239 E C 2.164 178.767 176.600 0.005 0.000 0.994 239 E CA 1.901 58.373 56.400 0.120 0.000 0.801 239 E CB -0.282 29.493 29.700 0.125 0.000 0.743 239 E HN 0.712 nan 8.360 nan 0.000 0.453 240 Y N 0.856 121.007 120.300 -0.247 0.000 2.114 240 Y HA -0.207 4.344 4.550 0.001 0.000 0.284 240 Y C 2.057 177.898 175.900 -0.098 0.000 1.143 240 Y CA 1.816 59.765 58.100 -0.253 0.000 1.135 240 Y CB -0.142 38.038 38.460 -0.467 0.000 0.980 240 Y HN 0.021 nan 8.280 nan 0.000 0.499 241 L N -0.195 121.129 121.223 0.168 0.000 2.017 241 L HA -0.244 4.097 4.340 0.001 0.000 0.208 241 L C 2.755 179.651 176.870 0.043 0.000 1.073 241 L CA 1.899 56.822 54.840 0.138 0.000 0.745 241 L CB -0.573 41.653 42.059 0.279 0.000 0.894 241 L HN 0.158 nan 8.230 nan 0.000 0.432 242 R N -0.212 120.342 120.500 0.089 0.000 2.057 242 R HA -0.132 4.209 4.340 0.001 0.000 0.229 242 R C 1.716 178.011 176.300 -0.008 0.000 1.136 242 R CA 1.817 57.959 56.100 0.070 0.000 0.952 242 R CB 0.030 30.396 30.300 0.110 0.000 0.848 242 R HN 0.331 nan 8.270 nan 0.000 0.430 243 D N -0.624 119.759 120.400 -0.028 0.000 2.259 243 D HA -0.029 4.611 4.640 0.001 0.000 0.216 243 D C 1.969 178.197 176.300 -0.119 0.000 0.961 243 D CA 0.720 54.688 54.000 -0.053 0.000 0.878 243 D CB -0.011 40.778 40.800 -0.019 0.000 1.009 243 D HN 0.056 nan 8.370 nan 0.000 0.490 244 V N 1.320 121.103 119.914 -0.218 0.000 2.379 244 V HA -0.102 4.019 4.120 0.001 0.000 0.245 244 V C 1.868 177.774 176.094 -0.313 0.000 1.044 244 V CA 1.328 63.422 62.300 -0.343 0.000 1.036 244 V CB -0.158 31.253 31.823 -0.686 0.000 0.664 244 V HN 0.074 nan 8.190 nan 0.000 0.453 245 K N -0.343 119.881 120.400 -0.294 0.000 2.355 245 K HA 0.317 4.637 4.320 0.001 0.000 0.198 245 K C 1.403 177.924 176.600 -0.132 0.000 1.039 245 K CA 0.744 56.912 56.287 -0.198 0.000 1.075 245 K CB 0.530 32.935 32.500 -0.158 0.000 0.870 245 K HN 0.507 nan 8.250 nan 0.000 0.540 246 G N 1.818 110.549 108.800 -0.114 0.000 2.147 246 G HA2 -0.240 3.721 3.960 0.001 0.000 0.244 246 G HA3 -0.240 3.721 3.960 0.001 0.000 0.244 246 G C 0.140 174.974 174.900 -0.109 0.000 1.005 246 G CA 0.205 45.249 45.100 -0.093 0.000 0.713 246 G HN 0.100 nan 8.290 nan 0.000 0.515 247 V N 0.826 120.660 119.914 -0.133 0.000 2.529 247 V HA 0.271 4.392 4.120 0.001 0.000 0.292 247 V C 1.457 177.468 176.094 -0.139 0.000 1.028 247 V CA 0.326 62.487 62.300 -0.231 0.000 1.074 247 V CB 1.192 32.768 31.823 -0.411 0.000 0.958 247 V HN 0.393 nan 8.190 nan 0.000 0.481 248 R N 3.238 123.648 120.500 -0.150 0.000 2.509 248 R HA 0.145 4.485 4.340 0.001 0.000 0.297 248 R C 0.664 176.942 176.300 -0.037 0.000 0.951 248 R CA 0.056 56.119 56.100 -0.061 0.000 1.103 248 R CB 0.202 30.469 30.300 -0.054 0.000 1.283 248 R HN 0.873 nan 8.270 nan 0.000 0.534 249 N N -0.187 118.456 118.700 -0.095 0.000 2.338 249 N HA 0.081 4.822 4.740 0.001 0.000 0.251 249 N C -0.299 175.340 175.510 0.215 0.000 1.199 249 N CA -0.177 52.874 53.050 0.001 0.000 0.879 249 N CB -0.019 38.423 38.487 -0.075 0.000 1.159 249 N HN 0.001 nan 8.380 nan 0.000 0.514 250 F N 0.798 120.712 119.950 -0.059 0.000 2.469 250 F HA 0.486 5.013 4.527 0.001 0.000 0.332 250 F C 0.210 175.921 175.800 -0.148 0.000 1.103 250 F CA -1.275 56.617 58.000 -0.180 0.000 0.979 250 F CB 2.026 40.734 39.000 -0.487 0.000 1.137 250 F HN -0.291 nan 8.300 nan 0.000 0.463 251 L N 3.181 124.443 121.223 0.065 0.000 2.334 251 L HA 0.393 4.734 4.340 0.001 0.000 0.275 251 L C -1.220 175.611 176.870 -0.065 0.000 1.036 251 L CA -0.968 53.943 54.840 0.118 0.000 0.807 251 L CB 1.356 43.574 42.059 0.265 0.000 1.231 251 L HN 0.495 nan 8.230 nan 0.000 0.438 252 Y N 1.074 121.567 120.300 0.322 0.000 2.341 252 Y HA 0.615 5.166 4.550 0.001 0.000 0.337 252 Y C 0.314 176.429 175.900 0.359 0.000 1.014 252 Y CA -0.600 57.696 58.100 0.327 0.000 1.111 252 Y CB 1.902 40.599 38.460 0.396 0.000 1.194 252 Y HN 0.575 nan 8.280 nan 0.000 0.462 253 A N 3.289 126.361 122.820 0.421 0.000 2.350 253 A HA 0.649 4.969 4.320 0.001 0.000 0.324 253 A C -2.112 175.797 177.584 0.542 0.000 1.118 253 A CA -0.657 51.620 52.037 0.399 0.000 0.783 253 A CB 0.760 19.898 19.000 0.229 0.000 1.236 253 A HN 0.678 nan 8.150 nan 0.000 0.457 254 Y N 2.015 122.550 120.300 0.392 0.000 2.393 254 Y HA 0.578 5.128 4.550 0.001 0.000 0.341 254 Y C -0.122 175.959 175.900 0.302 0.000 0.988 254 Y CA -0.768 57.546 58.100 0.357 0.000 1.078 254 Y CB 2.110 40.720 38.460 0.249 0.000 1.203 254 Y HN 0.811 nan 8.280 nan 0.000 0.453 255 S N 7.836 123.312 115.700 -0.372 0.000 2.423 255 S HA 0.467 4.938 4.470 0.001 0.000 0.213 255 S C -3.369 171.029 174.600 -0.337 0.000 1.131 255 S CA -1.221 56.829 58.200 -0.250 0.000 1.155 255 S CB 1.646 64.850 63.200 0.006 0.000 1.202 255 S HN 0.479 nan 8.310 nan 0.000 0.441 256 P HA 0.294 nan 4.420 nan 0.000 0.289 256 P C -0.512 176.706 177.300 -0.137 0.000 1.299 256 P CA -0.543 62.343 63.100 -0.356 0.000 0.766 256 P CB 0.643 32.088 31.700 -0.426 0.000 1.226 257 N N 0.633 119.213 118.700 -0.200 0.000 2.399 257 N HA 0.034 4.775 4.740 0.001 0.000 0.250 257 N C 0.405 175.762 175.510 -0.255 0.000 1.272 257 N CA -0.076 52.924 53.050 -0.083 0.000 0.928 257 N CB -0.113 38.356 38.487 -0.030 0.000 1.158 257 N HN 0.497 nan 8.380 nan 0.000 0.463 258 N N 0.469 119.134 118.700 -0.057 0.000 2.353 258 N HA -0.072 4.668 4.740 0.001 0.000 0.248 258 N C -0.801 174.380 175.510 -0.548 0.000 1.240 258 N CA 0.505 53.379 53.050 -0.292 0.000 0.862 258 N CB 0.015 38.337 38.487 -0.275 0.000 1.086 258 N HN 0.262 nan 8.380 nan 0.000 0.453 259 F N 0.078 119.842 119.950 -0.308 0.000 2.385 259 F HA 0.288 4.816 4.527 0.001 0.000 0.336 259 F C 0.916 176.491 175.800 -0.375 0.000 1.100 259 F CA -0.839 57.034 58.000 -0.211 0.000 1.116 259 F CB 0.746 39.678 39.000 -0.113 0.000 1.166 259 F HN 0.549 nan 8.300 nan 0.000 0.511 260 W N -0.400 120.992 121.300 0.153 0.000 2.640 260 W HA 0.017 4.677 4.660 0.001 0.000 0.268 260 W C 0.493 177.064 176.519 0.086 0.000 1.263 260 W CA 0.084 57.486 57.345 0.095 0.000 1.344 260 W CB 0.182 29.691 29.460 0.081 0.000 1.093 260 W HN 0.260 nan 8.180 nan 0.000 0.603 261 D N 0.578 121.154 120.400 0.295 0.000 2.479 261 D HA 0.149 4.790 4.640 0.001 0.000 0.218 261 D C -0.597 175.749 176.300 0.076 0.000 1.131 261 D CA -0.141 53.955 54.000 0.160 0.000 0.916 261 D CB 0.657 41.540 40.800 0.138 0.000 1.022 261 D HN -0.292 nan 8.370 nan 0.000 0.515 262 V N 4.674 124.601 119.914 0.020 0.000 2.276 262 V HA 0.271 4.392 4.120 0.001 0.000 0.249 262 V C 0.714 176.739 176.094 -0.114 0.000 1.160 262 V CA -0.150 62.114 62.300 -0.061 0.000 1.042 262 V CB -0.260 31.506 31.823 -0.095 0.000 1.224 262 V HN 0.679 nan 8.190 nan 0.000 0.496 263 T N -0.797 113.647 114.554 -0.183 0.000 2.906 263 T HA 0.422 4.772 4.350 0.001 0.000 0.295 263 T C 0.738 175.301 174.700 -0.228 0.000 1.061 263 T CA -0.583 61.413 62.100 -0.173 0.000 1.000 263 T CB 2.342 71.134 68.868 -0.126 0.000 1.103 263 T HN 0.451 nan 8.240 nan 0.000 0.486 264 E N 1.277 121.374 120.200 -0.172 0.000 2.097 264 E HA -0.193 4.157 4.350 0.001 0.000 0.196 264 E C 2.250 178.773 176.600 -0.128 0.000 1.000 264 E CA 1.617 57.922 56.400 -0.157 0.000 0.804 264 E CB -0.488 29.134 29.700 -0.129 0.000 0.740 264 E HN 0.819 nan 8.360 nan 0.000 0.454 265 A N 1.016 123.767 122.820 -0.114 0.000 1.940 265 A HA -0.228 4.093 4.320 0.001 0.000 0.219 265 A C 1.928 179.437 177.584 -0.126 0.000 1.176 265 A CA 1.716 53.703 52.037 -0.084 0.000 0.631 265 A CB -0.584 18.380 19.000 -0.060 0.000 0.814 265 A HN 0.271 nan 8.150 nan 0.000 0.446 266 N N -1.523 117.029 118.700 -0.247 0.000 2.142 266 N HA -0.139 4.601 4.740 0.001 0.000 0.186 266 N C 1.559 176.723 175.510 -0.576 0.000 1.023 266 N CA 1.525 54.332 53.050 -0.404 0.000 0.852 266 N CB -0.643 37.496 38.487 -0.580 0.000 0.998 266 N HN 0.658 nan 8.380 nan 0.000 0.424 267 Y N 1.386 121.216 120.300 -0.783 0.000 2.207 267 Y HA -0.063 4.487 4.550 0.001 0.000 0.287 267 Y C 2.061 177.929 175.900 -0.054 0.000 1.156 267 Y CA 1.231 59.096 58.100 -0.390 0.000 1.182 267 Y CB -0.109 38.173 38.460 -0.295 0.000 0.979 267 Y HN 0.016 nan 8.280 nan 0.000 0.521 268 L N -0.096 121.176 121.223 0.081 0.000 2.291 268 L HA -0.146 4.194 4.340 0.001 0.000 0.214 268 L C 2.378 179.317 176.870 0.116 0.000 1.120 268 L CA 1.133 56.053 54.840 0.134 0.000 0.799 268 L CB -0.451 41.657 42.059 0.081 0.000 0.925 268 L HN 0.319 nan 8.230 nan 0.000 0.446 269 E N 0.974 121.207 120.200 0.055 0.000 2.058 269 E HA -0.233 4.118 4.350 0.001 0.000 0.194 269 E C 1.708 178.347 176.600 0.065 0.000 0.997 269 E CA 1.354 57.786 56.400 0.053 0.000 0.801 269 E CB 0.190 29.916 29.700 0.043 0.000 0.746 269 E HN 0.409 nan 8.360 nan 0.000 0.450 270 R N -0.750 119.794 120.500 0.072 0.000 2.468 270 R HA 0.062 4.403 4.340 0.001 0.000 0.280 270 R C -0.409 175.888 176.300 -0.006 0.000 0.963 270 R CA -0.425 55.708 56.100 0.055 0.000 1.083 270 R CB 0.315 30.577 30.300 -0.063 0.000 1.200 270 R HN 0.132 nan 8.270 nan 0.000 0.541 271 Y N 2.808 122.984 120.300 -0.206 0.000 2.650 271 Y HA 0.064 4.614 4.550 0.001 0.000 0.331 271 Y C -1.728 173.929 175.900 -0.404 0.000 1.165 271 Y CA -2.504 55.305 58.100 -0.486 0.000 1.473 271 Y CB 0.929 39.316 38.460 -0.121 0.000 1.224 271 Y HN -0.053 nan 8.280 nan 0.000 0.533 272 P HA 0.070 nan 4.420 nan 0.000 0.222 272 P C -0.266 176.658 177.300 -0.626 0.000 1.147 272 P CA 1.807 64.427 63.100 -0.799 0.000 0.790 272 P CB 0.077 31.118 31.700 -1.098 0.000 0.780 273 G N -0.818 107.215 108.800 -1.277 0.000 2.484 273 G HA2 -0.126 3.834 3.960 0.001 0.000 0.685 273 G HA3 -0.126 3.834 3.960 0.001 0.000 0.685 273 G C -0.265 174.426 174.900 -0.348 0.000 1.294 273 G CA -0.333 44.386 45.100 -0.635 0.000 0.879 273 G HN -0.139 nan 8.290 nan 0.000 0.646 274 D N 0.051 120.474 120.400 0.038 0.000 2.218 274 D HA -0.045 4.596 4.640 0.001 0.000 0.204 274 D C 2.130 178.423 176.300 -0.012 0.000 0.976 274 D CA 1.260 55.340 54.000 0.135 0.000 0.853 274 D CB 0.220 41.112 40.800 0.153 0.000 0.939 274 D HN 0.498 nan 8.370 nan 0.000 0.481 275 E N -1.102 119.000 120.200 -0.163 0.000 2.418 275 E HA -0.093 4.257 4.350 0.001 0.000 0.197 275 E C 1.070 177.237 176.600 -0.722 0.000 1.026 275 E CA 0.400 56.509 56.400 -0.484 0.000 0.862 275 E CB -0.089 29.213 29.700 -0.664 0.000 0.799 275 E HN 0.570 nan 8.360 nan 0.000 0.518 276 W N -0.332 120.956 121.300 -0.021 0.000 2.725 276 W HA 0.179 4.839 4.660 0.001 0.000 0.336 276 W C -0.016 176.601 176.519 0.164 0.000 1.012 276 W CA -0.110 57.251 57.345 0.026 0.000 1.566 276 W CB 1.092 30.541 29.460 -0.019 0.000 1.068 276 W HN -0.321 nan 8.180 nan 0.000 0.546 277 V N 1.262 121.362 119.914 0.309 0.000 2.638 277 V HA 0.213 4.334 4.120 0.001 0.000 0.306 277 V C -0.014 176.315 176.094 0.393 0.000 1.052 277 V CA -0.592 61.955 62.300 0.410 0.000 0.885 277 V CB 2.140 34.191 31.823 0.380 0.000 0.999 277 V HN -0.068 nan 8.190 nan 0.000 0.424 278 D N 2.061 122.734 120.400 0.454 0.000 2.324 278 D HA 0.111 4.752 4.640 0.001 0.000 0.212 278 D C 0.215 176.785 176.300 0.451 0.000 0.984 278 D CA 1.068 55.345 54.000 0.462 0.000 0.885 278 D CB 1.399 42.490 40.800 0.486 0.000 0.996 278 D HN 0.322 nan 8.370 nan 0.000 0.505 279 V N 2.339 122.491 119.914 0.397 0.000 2.443 279 V HA 0.271 4.392 4.120 0.001 0.000 0.293 279 V C -0.244 176.038 176.094 0.313 0.000 1.021 279 V CA -0.600 61.874 62.300 0.290 0.000 0.848 279 V CB 2.306 34.281 31.823 0.254 0.000 0.998 279 V HN -0.019 nan 8.190 nan 0.000 0.424 280 L N 5.251 126.618 121.223 0.241 0.000 2.255 280 L HA 0.736 5.077 4.340 0.001 0.000 0.289 280 L C 0.836 177.831 176.870 0.207 0.000 1.046 280 L CA 0.135 55.144 54.840 0.281 0.000 0.816 280 L CB 0.952 43.085 42.059 0.123 0.000 1.197 280 L HN 0.773 nan 8.230 nan 0.000 0.427 281 G N 2.546 111.511 108.800 0.276 0.000 3.108 281 G HA2 0.830 4.790 3.960 0.001 0.000 0.268 281 G HA3 0.830 4.790 3.960 0.001 0.000 0.268 281 G C -1.326 173.796 174.900 0.370 0.000 1.361 281 G CA -0.477 44.736 45.100 0.190 0.000 1.047 281 G HN 0.493 nan 8.290 nan 0.000 0.540 282 F N -1.935 118.045 119.950 0.050 0.000 2.741 282 F HA 0.682 5.209 4.527 0.001 0.000 0.311 282 F C -2.096 173.719 175.800 0.026 0.000 1.149 282 F CA -1.327 56.691 58.000 0.029 0.000 0.930 282 F CB 1.512 40.552 39.000 0.067 0.000 1.312 282 F HN 0.332 nan 8.300 nan 0.000 0.450 283 D N 0.641 121.086 120.400 0.074 0.000 2.342 283 D HA 0.618 5.258 4.640 0.001 0.000 0.243 283 D C -1.110 175.301 176.300 0.186 0.000 1.019 283 D CA -0.152 53.873 54.000 0.043 0.000 0.864 283 D CB 2.156 43.097 40.800 0.234 0.000 1.315 283 D HN 0.820 nan 8.370 nan 0.000 0.468 284 T N 1.075 115.675 114.554 0.075 0.000 3.105 284 T HA 0.494 4.845 4.350 0.001 0.000 0.321 284 T C -1.981 172.775 174.700 0.092 0.000 1.135 284 T CA -0.459 61.783 62.100 0.237 0.000 1.053 284 T CB 0.133 69.156 68.868 0.259 0.000 1.133 284 T HN 0.191 nan 8.240 nan 0.000 0.463 285 Y N 2.008 122.530 120.300 0.370 0.000 2.391 285 Y HA 0.706 5.257 4.550 0.001 0.000 0.341 285 Y C 0.707 176.550 175.900 -0.095 0.000 0.965 285 Y CA -0.342 57.845 58.100 0.145 0.000 1.067 285 Y CB 2.608 41.066 38.460 -0.003 0.000 1.199 285 Y HN 0.926 nan 8.280 nan 0.000 0.450 286 G N 2.300 110.695 108.800 -0.674 0.000 3.015 286 G HA2 0.693 4.653 3.960 0.001 0.000 0.281 286 G HA3 0.693 4.653 3.960 0.001 0.000 0.281 286 G C -3.227 171.231 174.900 -0.737 0.000 1.386 286 G CA -2.173 42.087 45.100 -1.399 0.000 0.959 286 G HN 0.240 nan 8.290 nan 0.000 0.522 287 P HA 0.201 nan 4.420 nan 0.000 0.278 287 P C 0.891 178.079 177.300 -0.187 0.000 1.238 287 P CA -0.405 62.545 63.100 -0.248 0.000 0.794 287 P CB 2.013 33.647 31.700 -0.111 0.000 0.955 288 V N 1.294 121.125 119.914 -0.137 0.000 2.667 288 V HA 0.032 4.152 4.120 0.001 0.000 0.252 288 V C 0.722 176.811 176.094 -0.008 0.000 1.065 288 V CA 1.967 64.212 62.300 -0.091 0.000 1.083 288 V CB -0.722 31.015 31.823 -0.144 0.000 0.692 288 V HN 0.721 nan 8.190 nan 0.000 0.468 289 A N -0.843 121.970 122.820 -0.013 0.000 2.384 289 A HA 0.607 4.928 4.320 0.001 0.000 0.312 289 A C 0.117 177.736 177.584 0.059 0.000 1.113 289 A CA 0.201 52.248 52.037 0.017 0.000 0.779 289 A CB 0.993 19.976 19.000 -0.028 0.000 1.307 289 A HN 0.342 nan 8.150 nan 0.000 0.436 290 D N -0.061 120.387 120.400 0.080 0.000 2.735 290 D HA -0.167 4.474 4.640 0.001 0.000 0.235 290 D C 0.239 176.635 176.300 0.160 0.000 1.175 290 D CA 1.478 55.538 54.000 0.099 0.000 0.683 290 D CB -0.859 39.978 40.800 0.061 0.000 1.008 290 D HN 0.699 nan 8.370 nan 0.000 0.416 291 N N -0.963 117.882 118.700 0.243 0.000 2.234 291 N HA 0.357 5.098 4.740 0.001 0.000 0.227 291 N C 1.408 177.235 175.510 0.530 0.000 1.151 291 N CA 0.194 53.472 53.050 0.380 0.000 0.865 291 N CB 0.214 38.946 38.487 0.408 0.000 1.066 291 N HN 0.188 nan 8.380 nan 0.000 0.515 292 A N 0.683 123.719 122.820 0.361 0.000 1.933 292 A HA -0.184 4.137 4.320 0.001 0.000 0.218 292 A C 1.880 179.652 177.584 0.314 0.000 1.175 292 A CA 1.694 53.920 52.037 0.315 0.000 0.628 292 A CB -0.783 18.320 19.000 0.172 0.000 0.814 292 A HN 0.388 nan 8.150 nan 0.000 0.444 293 D N -1.772 118.806 120.400 0.296 0.000 2.117 293 D HA -0.206 4.435 4.640 0.001 0.000 0.197 293 D C 1.623 178.155 176.300 0.386 0.000 0.987 293 D CA 1.556 55.735 54.000 0.298 0.000 0.829 293 D CB -0.271 40.691 40.800 0.271 0.000 0.961 293 D HN 0.629 nan 8.370 nan 0.000 0.460 294 W N -0.199 121.261 121.300 0.267 0.000 2.381 294 W HA -0.106 4.555 4.660 0.001 0.000 0.301 294 W C 1.736 178.265 176.519 0.016 0.000 1.205 294 W CA 1.183 58.650 57.345 0.203 0.000 1.285 294 W CB -0.620 28.934 29.460 0.156 0.000 1.133 294 W HN -0.046 nan 8.180 nan 0.000 0.521 295 F N 0.677 120.698 119.950 0.118 0.000 2.134 295 F HA -0.174 4.354 4.527 0.001 0.000 0.299 295 F C 2.613 178.284 175.800 -0.216 0.000 1.097 295 F CA 2.101 59.997 58.000 -0.172 0.000 1.264 295 F CB -0.641 38.357 39.000 -0.003 0.000 1.001 295 F HN -0.252 nan 8.300 nan 0.000 0.479 296 R N -0.068 120.483 120.500 0.084 0.000 2.096 296 R HA -0.196 4.144 4.340 0.001 0.000 0.235 296 R C 2.105 178.338 176.300 -0.112 0.000 1.127 296 R CA 1.373 57.478 56.100 0.007 0.000 0.968 296 R CB -0.681 29.654 30.300 0.058 0.000 0.861 296 R HN 0.370 nan 8.270 nan 0.000 0.440 297 N N 0.703 119.280 118.700 -0.205 0.000 2.244 297 N HA -0.120 4.620 4.740 0.001 0.000 0.183 297 N C 1.681 176.886 175.510 -0.508 0.000 1.016 297 N CA 1.007 53.814 53.050 -0.405 0.000 0.866 297 N CB 0.244 38.311 38.487 -0.699 0.000 0.980 297 N HN 0.001 nan 8.380 nan 0.000 0.430 298 V N 1.045 120.594 119.914 -0.608 0.000 2.261 298 V HA -0.195 3.926 4.120 0.001 0.000 0.246 298 V C 2.544 178.522 176.094 -0.193 0.000 1.047 298 V CA 1.266 63.289 62.300 -0.462 0.000 1.015 298 V CB -0.480 30.940 31.823 -0.671 0.000 0.642 298 V HN 0.122 nan 8.190 nan 0.000 0.446 299 V N 0.271 120.085 119.914 -0.167 0.000 2.343 299 V HA -0.250 3.871 4.120 0.001 0.000 0.247 299 V C 2.678 178.701 176.094 -0.119 0.000 1.051 299 V CA 1.998 64.245 62.300 -0.088 0.000 1.036 299 V CB -1.146 30.643 31.823 -0.056 0.000 0.654 299 V HN 0.561 nan 8.190 nan 0.000 0.451 300 A N 0.073 122.794 122.820 -0.165 0.000 1.898 300 A HA -0.210 4.111 4.320 0.001 0.000 0.216 300 A C 2.131 179.568 177.584 -0.246 0.000 1.181 300 A CA 1.871 53.804 52.037 -0.173 0.000 0.620 300 A CB -0.630 18.275 19.000 -0.158 0.000 0.819 300 A HN 0.607 nan 8.150 nan 0.000 0.442 301 N N 0.213 118.679 118.700 -0.389 0.000 2.142 301 N HA -0.117 4.624 4.740 0.001 0.000 0.186 301 N C 1.994 177.187 175.510 -0.529 0.000 1.023 301 N CA 1.328 53.984 53.050 -0.657 0.000 0.852 301 N CB -0.280 37.407 38.487 -1.332 0.000 0.998 301 N HN 0.475 nan 8.380 nan 0.000 0.424 302 A N 1.303 124.006 122.820 -0.195 0.000 1.933 302 A HA 0.021 4.342 4.320 0.001 0.000 0.218 302 A C 2.391 179.953 177.584 -0.037 0.000 1.175 302 A CA 1.697 53.788 52.037 0.091 0.000 0.628 302 A CB -0.623 18.473 19.000 0.161 0.000 0.814 302 A HN 0.327 nan 8.150 nan 0.000 0.444 303 A N -0.462 122.305 122.820 -0.088 0.000 1.902 303 A HA -0.022 4.298 4.320 0.001 0.000 0.217 303 A C 2.133 179.639 177.584 -0.128 0.000 1.181 303 A CA 1.727 53.708 52.037 -0.094 0.000 0.623 303 A CB -0.595 18.349 19.000 -0.093 0.000 0.818 303 A HN 0.689 nan 8.150 nan 0.000 0.443 304 L N 0.656 121.772 121.223 -0.178 0.000 1.994 304 L HA -0.128 4.212 4.340 0.001 0.000 0.208 304 L C 2.554 179.267 176.870 -0.262 0.000 1.071 304 L CA 2.595 57.305 54.840 -0.218 0.000 0.745 304 L CB -0.660 41.248 42.059 -0.252 0.000 0.892 304 L HN 0.374 nan 8.230 nan 0.000 0.431 305 V N -2.212 117.540 119.914 -0.269 0.000 2.515 305 V HA -0.116 4.005 4.120 0.001 0.000 0.250 305 V C 2.526 178.517 176.094 -0.172 0.000 1.058 305 V CA 1.405 63.535 62.300 -0.284 0.000 1.064 305 V CB -1.996 29.738 31.823 -0.148 0.000 0.675 305 V HN 0.457 nan 8.190 nan 0.000 0.461 306 A N 0.778 123.530 122.820 -0.114 0.000 1.902 306 A HA -0.129 4.191 4.320 0.001 0.000 0.217 306 A C 2.457 179.985 177.584 -0.093 0.000 1.181 306 A CA 1.876 53.862 52.037 -0.084 0.000 0.623 306 A CB -0.550 18.415 19.000 -0.059 0.000 0.818 306 A HN 0.555 nan 8.150 nan 0.000 0.443 307 R N -1.109 119.325 120.500 -0.110 0.000 2.075 307 R HA -0.025 4.315 4.340 0.001 0.000 0.232 307 R C 2.275 178.508 176.300 -0.112 0.000 1.126 307 R CA 1.632 57.671 56.100 -0.101 0.000 0.963 307 R CB -0.390 29.848 30.300 -0.103 0.000 0.858 307 R HN 0.545 nan 8.270 nan 0.000 0.435 308 M N 0.014 119.517 119.600 -0.163 0.000 2.117 308 M HA -0.121 4.360 4.480 0.001 0.000 0.262 308 M C 2.515 178.744 176.300 -0.119 0.000 1.065 308 M CA 1.707 56.899 55.300 -0.180 0.000 1.114 308 M CB -0.291 32.116 32.600 -0.321 0.000 1.361 308 M HN 0.225 nan 8.290 nan 0.000 0.408 309 A N 0.070 122.827 122.820 -0.105 0.000 1.902 309 A HA -0.200 4.120 4.320 0.001 0.000 0.217 309 A C 1.953 179.528 177.584 -0.015 0.000 1.181 309 A CA 2.054 54.067 52.037 -0.041 0.000 0.623 309 A CB -0.625 18.349 19.000 -0.044 0.000 0.818 309 A HN 0.451 nan 8.150 nan 0.000 0.443 310 E N 0.525 120.705 120.200 -0.033 0.000 2.077 310 E HA -0.057 4.294 4.350 0.001 0.000 0.193 310 E C 1.908 178.505 176.600 -0.004 0.000 0.989 310 E CA 1.662 58.052 56.400 -0.017 0.000 0.800 310 E CB -0.513 29.169 29.700 -0.030 0.000 0.746 310 E HN 0.445 nan 8.360 nan 0.000 0.452 311 A N 0.230 123.039 122.820 -0.018 0.000 2.015 311 A HA -0.058 4.262 4.320 0.001 0.000 0.219 311 A C 1.966 179.559 177.584 0.016 0.000 1.163 311 A CA 1.432 53.464 52.037 -0.009 0.000 0.646 311 A CB -0.220 18.763 19.000 -0.028 0.000 0.806 311 A HN 0.212 nan 8.150 nan 0.000 0.448 312 R N -1.896 118.620 120.500 0.028 0.000 2.437 312 R HA 0.304 4.645 4.340 0.001 0.000 0.257 312 R C 0.900 177.263 176.300 0.106 0.000 0.927 312 R CA 0.466 56.606 56.100 0.066 0.000 1.078 312 R CB 0.387 30.731 30.300 0.074 0.000 1.161 312 R HN 0.576 nan 8.270 nan 0.000 0.529 313 G N 2.061 110.926 108.800 0.108 0.000 2.198 313 G HA2 -0.251 3.710 3.960 0.001 0.000 0.257 313 G HA3 -0.251 3.710 3.960 0.001 0.000 0.257 313 G C -0.278 174.796 174.900 0.290 0.000 1.042 313 G CA 0.178 45.383 45.100 0.174 0.000 0.791 313 G HN 0.040 nan 8.290 nan 0.000 0.502 314 K N -0.490 120.033 120.400 0.205 0.000 2.280 314 K HA 0.721 5.042 4.320 0.001 0.000 0.234 314 K C 0.358 176.994 176.600 0.060 0.000 1.028 314 K CA -1.246 55.182 56.287 0.235 0.000 0.882 314 K CB 1.206 33.828 32.500 0.204 0.000 1.194 314 K HN 0.065 nan 8.250 nan 0.000 0.458 315 I N 3.673 124.255 120.570 0.020 0.000 2.321 315 I HA 0.251 4.422 4.170 0.001 0.000 0.291 315 I C -2.194 173.897 176.117 -0.042 0.000 0.998 315 I CA -2.776 58.468 61.300 -0.093 0.000 1.227 315 I CB 0.831 38.742 38.000 -0.148 0.000 1.368 315 I HN 0.158 nan 8.210 nan 0.000 0.466 316 P HA 0.441 nan 4.420 nan 0.000 0.288 316 P C -0.756 176.446 177.300 -0.163 0.000 1.267 316 P CA -0.281 62.775 63.100 -0.074 0.000 0.815 316 P CB 2.132 33.794 31.700 -0.063 0.000 0.989 317 V N 0.590 120.385 119.914 -0.198 0.000 3.188 317 V HA 0.582 4.702 4.120 0.001 0.000 0.305 317 V C -0.806 175.099 176.094 -0.314 0.000 1.232 317 V CA -1.196 60.843 62.300 -0.435 0.000 1.043 317 V CB 2.036 33.268 31.823 -0.984 0.000 1.068 317 V HN 0.282 nan 8.190 nan 0.000 0.439 318 I N 2.445 122.782 120.570 -0.390 0.000 2.330 318 I HA 0.347 4.517 4.170 0.001 0.000 0.286 318 I C 1.114 177.055 176.117 -0.294 0.000 1.025 318 I CA -0.233 60.766 61.300 -0.502 0.000 1.197 318 I CB 1.906 39.637 38.000 -0.448 0.000 1.358 318 I HN 0.833 nan 8.210 nan 0.000 0.467 319 S N 3.688 119.244 115.700 -0.240 0.000 2.496 319 S HA 0.188 4.659 4.470 0.001 0.000 0.224 319 S C 0.870 175.519 174.600 0.082 0.000 0.996 319 S CA -0.061 58.149 58.200 0.017 0.000 0.927 319 S CB 0.310 63.538 63.200 0.047 0.000 0.774 319 S HN 0.785 nan 8.310 nan 0.000 0.524 320 G N 0.727 109.512 108.800 -0.025 0.000 2.659 320 G HA2 0.616 4.576 3.960 0.001 0.000 0.291 320 G HA3 0.616 4.576 3.960 0.001 0.000 0.291 320 G C -1.570 173.231 174.900 -0.166 0.000 1.379 320 G CA -0.596 44.535 45.100 0.050 0.000 1.254 320 G HN 0.268 nan 8.290 nan 0.000 0.590 321 I N 1.556 121.980 120.570 -0.243 0.000 2.752 321 I HA 0.865 5.036 4.170 0.001 0.000 0.295 321 I C -0.203 175.698 176.117 -0.360 0.000 1.219 321 I CA -0.398 60.676 61.300 -0.377 0.000 1.030 321 I CB 2.337 40.306 38.000 -0.050 0.000 1.259 321 I HN 1.052 nan 8.210 nan 0.000 0.423 322 G N 6.101 114.622 108.800 -0.466 0.000 2.466 322 G HA2 0.356 4.317 3.960 0.001 0.000 0.291 322 G HA3 0.356 4.317 3.960 0.001 0.000 0.291 322 G C -1.367 173.477 174.900 -0.093 0.000 1.460 322 G CA -0.910 44.090 45.100 -0.167 0.000 0.791 322 G HN 0.656 nan 8.290 nan 0.000 0.505 323 I N 1.473 121.828 120.570 -0.359 0.000 2.775 323 I HA 0.064 4.234 4.170 0.001 0.000 0.290 323 I C 1.657 177.843 176.117 0.116 0.000 1.203 323 I CA -0.143 60.974 61.300 -0.305 0.000 1.433 323 I CB 0.491 38.177 38.000 -0.523 0.000 1.354 323 I HN 0.565 nan 8.210 nan 0.000 0.579 324 R N 5.853 126.366 120.500 0.022 0.000 2.585 324 R HA 0.140 4.481 4.340 0.001 0.000 0.275 324 R C 0.921 177.245 176.300 0.040 0.000 1.018 324 R CA 0.169 56.332 56.100 0.105 0.000 1.072 324 R CB 0.282 30.564 30.300 -0.031 0.000 0.953 324 R HN 0.761 nan 8.270 nan 0.000 0.419 325 A N 4.752 127.625 122.820 0.089 0.000 1.917 325 A HA -0.112 4.209 4.320 0.001 0.000 0.219 325 A C -0.508 177.027 177.584 -0.081 0.000 1.182 325 A CA 1.222 53.267 52.037 0.014 0.000 0.633 325 A CB -1.337 17.734 19.000 0.119 0.000 0.819 325 A HN 0.747 nan 8.150 nan 0.000 0.448 326 P HA -0.117 nan 4.420 nan 0.000 0.218 326 P C 0.421 177.659 177.300 -0.104 0.000 1.148 326 P CA 1.493 64.545 63.100 -0.080 0.000 0.822 326 P CB -0.082 31.571 31.700 -0.078 0.000 0.784 327 D N -0.984 119.339 120.400 -0.128 0.000 2.123 327 D HA -0.068 4.573 4.640 0.001 0.000 0.200 327 D C 1.978 178.166 176.300 -0.187 0.000 0.976 327 D CA 0.908 54.819 54.000 -0.148 0.000 0.831 327 D CB -0.707 39.996 40.800 -0.162 0.000 0.974 327 D HN 0.179 nan 8.370 nan 0.000 0.469 328 I N 0.964 121.369 120.570 -0.275 0.000 2.252 328 I HA -0.213 3.958 4.170 0.001 0.000 0.245 328 I C 2.057 178.029 176.117 -0.242 0.000 1.102 328 I CA 1.112 62.185 61.300 -0.378 0.000 1.385 328 I CB -0.162 37.405 38.000 -0.721 0.000 1.064 328 I HN -0.042 nan 8.210 nan 0.000 0.414 329 E N 0.757 120.852 120.200 -0.174 0.000 2.265 329 E HA -0.153 4.197 4.350 0.001 0.000 0.196 329 E C 1.965 178.526 176.600 -0.066 0.000 0.996 329 E CA 0.997 57.346 56.400 -0.085 0.000 0.832 329 E CB -0.111 29.563 29.700 -0.042 0.000 0.756 329 E HN 0.496 nan 8.360 nan 0.000 0.491 330 A N 0.111 122.884 122.820 -0.078 0.000 2.238 330 A HA 0.268 4.588 4.320 0.001 0.000 0.208 330 A C 1.671 179.230 177.584 -0.042 0.000 1.177 330 A CA 0.711 52.714 52.037 -0.057 0.000 0.804 330 A CB -0.338 18.624 19.000 -0.064 0.000 0.823 330 A HN 0.315 nan 8.150 nan 0.000 0.482 331 G N -1.267 107.508 108.800 -0.042 0.000 2.159 331 G HA2 -0.222 3.738 3.960 0.001 0.000 0.256 331 G HA3 -0.222 3.738 3.960 0.001 0.000 0.256 331 G C 0.142 175.069 174.900 0.044 0.000 0.977 331 G CA 0.376 45.479 45.100 0.005 0.000 0.652 331 G HN 0.449 nan 8.290 nan 0.000 0.531 332 L N -0.350 120.857 121.223 -0.026 0.000 2.456 332 L HA 0.746 5.087 4.340 0.001 0.000 0.257 332 L C 0.600 177.466 176.870 -0.007 0.000 1.162 332 L CA -1.066 53.739 54.840 -0.058 0.000 0.808 332 L CB 0.755 42.733 42.059 -0.134 0.000 1.136 332 L HN 0.418 nan 8.230 nan 0.000 0.466 333 Y N -1.411 118.834 120.300 -0.092 0.000 2.609 333 Y HA 0.563 5.113 4.550 0.001 0.000 0.336 333 Y C -1.506 174.379 175.900 -0.024 0.000 1.129 333 Y CA -1.573 56.472 58.100 -0.091 0.000 1.040 333 Y CB 1.381 39.810 38.460 -0.052 0.000 1.310 333 Y HN 0.387 nan 8.280 nan 0.000 0.460 334 D N 2.048 122.546 120.400 0.164 0.000 2.440 334 D HA 0.165 4.805 4.640 0.001 0.000 0.252 334 D C -0.380 176.128 176.300 0.348 0.000 1.180 334 D CA -0.598 53.530 54.000 0.213 0.000 0.894 334 D CB 0.513 41.469 40.800 0.260 0.000 1.111 334 D HN 0.746 nan 8.370 nan 0.000 0.544 335 N N 2.467 121.394 118.700 0.378 0.000 2.501 335 N HA -0.087 4.653 4.740 0.001 0.000 0.195 335 N C 0.434 176.109 175.510 0.274 0.000 1.213 335 N CA 0.485 53.730 53.050 0.323 0.000 0.864 335 N CB 0.222 38.877 38.487 0.279 0.000 0.999 335 N HN 0.330 nan 8.380 nan 0.000 0.454 336 Q N -1.657 118.307 119.800 0.274 0.000 2.149 336 Q HA 0.093 4.434 4.340 0.001 0.000 0.221 336 Q C 0.395 176.544 176.000 0.247 0.000 0.807 336 Q CA -0.336 55.596 55.803 0.214 0.000 1.000 336 Q CB -0.149 28.660 28.738 0.119 0.000 1.157 336 Q HN 0.476 nan 8.270 nan 0.000 0.487 337 W N 0.411 121.816 121.300 0.176 0.000 2.354 337 W HA -0.224 4.437 4.660 0.001 0.000 0.315 337 W C 1.309 177.924 176.519 0.160 0.000 1.206 337 W CA 1.710 59.174 57.345 0.199 0.000 1.290 337 W CB -0.217 29.335 29.460 0.153 0.000 1.152 337 W HN 0.156 nan 8.180 nan 0.000 0.489 338 Y N 0.015 120.593 120.300 0.465 0.000 2.242 338 Y HA -0.161 4.389 4.550 0.001 0.000 0.291 338 Y C 2.619 178.654 175.900 0.224 0.000 1.137 338 Y CA 2.090 60.343 58.100 0.254 0.000 1.181 338 Y CB -0.699 37.877 38.460 0.194 0.000 0.989 338 Y HN -0.153 nan 8.280 nan 0.000 0.527 339 R N 0.209 120.898 120.500 0.315 0.000 2.081 339 R HA -0.145 4.196 4.340 0.001 0.000 0.235 339 R C 2.121 178.428 176.300 0.013 0.000 1.131 339 R CA 1.476 57.685 56.100 0.182 0.000 0.960 339 R CB -0.193 30.187 30.300 0.133 0.000 0.856 339 R HN 0.297 nan 8.270 nan 0.000 0.436 340 K N 0.322 120.618 120.400 -0.173 0.000 2.097 340 K HA -0.151 4.170 4.320 0.001 0.000 0.206 340 K C 2.013 178.337 176.600 -0.461 0.000 1.049 340 K CA 0.962 56.952 56.287 -0.495 0.000 0.933 340 K CB -0.179 31.680 32.500 -1.067 0.000 0.717 340 K HN 0.031 nan 8.250 nan 0.000 0.442 341 L N 1.212 122.267 121.223 -0.281 0.000 2.005 341 L HA -0.132 4.208 4.340 0.001 0.000 0.207 341 L C 2.097 179.032 176.870 0.108 0.000 1.072 341 L CA 1.406 56.241 54.840 -0.009 0.000 0.744 341 L CB -0.460 41.523 42.059 -0.127 0.000 0.895 341 L HN 0.067 nan 8.230 nan 0.000 0.433 342 I N -1.086 119.625 120.570 0.235 0.000 2.315 342 I HA -0.206 3.964 4.170 0.001 0.000 0.248 342 I C 2.693 178.855 176.117 0.076 0.000 1.117 342 I CA 1.674 63.107 61.300 0.221 0.000 1.404 342 I CB -0.493 37.640 38.000 0.222 0.000 1.071 342 I HN 0.513 nan 8.210 nan 0.000 0.419 343 S N 0.146 115.858 115.700 0.021 0.000 2.368 343 S HA -0.090 4.381 4.470 0.001 0.000 0.225 343 S C 2.283 176.851 174.600 -0.053 0.000 1.030 343 S CA 1.324 59.503 58.200 -0.035 0.000 0.999 343 S CB -1.201 61.968 63.200 -0.051 0.000 0.844 343 S HN 0.533 nan 8.310 nan 0.000 0.459 344 G N 1.505 110.271 108.800 -0.057 0.000 2.402 344 G HA2 -0.023 3.937 3.960 0.001 0.000 0.216 344 G HA3 -0.023 3.937 3.960 0.001 0.000 0.216 344 G C 1.514 176.400 174.900 -0.023 0.000 1.162 344 G CA 0.866 45.939 45.100 -0.045 0.000 0.777 344 G HN 0.512 nan 8.290 nan 0.000 0.539 345 L N 0.819 122.050 121.223 0.013 0.000 2.027 345 L HA -0.059 4.282 4.340 0.001 0.000 0.206 345 L C 2.965 179.829 176.870 -0.011 0.000 1.074 345 L CA 1.861 56.719 54.840 0.031 0.000 0.745 345 L CB -0.294 41.825 42.059 0.099 0.000 0.898 345 L HN 0.377 nan 8.230 nan 0.000 0.433 346 K N 0.241 120.610 120.400 -0.051 0.000 2.296 346 K HA 0.019 4.340 4.320 0.001 0.000 0.200 346 K C 1.897 178.347 176.600 -0.250 0.000 1.048 346 K CA 0.984 57.129 56.287 -0.236 0.000 0.966 346 K CB -0.118 32.128 32.500 -0.422 0.000 0.754 346 K HN 0.154 nan 8.250 nan 0.000 0.466 347 A N 1.553 124.282 122.820 -0.152 0.000 2.066 347 A HA -0.088 4.233 4.320 0.001 0.000 0.218 347 A C 0.739 178.256 177.584 -0.110 0.000 1.157 347 A CA 0.811 52.770 52.037 -0.131 0.000 0.670 347 A CB -0.256 18.688 19.000 -0.094 0.000 0.804 347 A HN 0.474 nan 8.150 nan 0.000 0.453 348 D N -0.152 120.192 120.400 -0.093 0.000 2.249 348 D HA 0.189 4.829 4.640 0.001 0.000 0.246 348 D C -1.787 174.466 176.300 -0.078 0.000 1.114 348 D CA -1.714 52.242 54.000 -0.073 0.000 0.854 348 D CB 1.593 42.359 40.800 -0.056 0.000 1.132 348 D HN 0.059 nan 8.370 nan 0.000 0.461 349 P HA -0.063 nan 4.420 nan 0.000 0.223 349 P C 0.408 177.673 177.300 -0.059 0.000 1.151 349 P CA 0.735 63.790 63.100 -0.074 0.000 0.787 349 P CB 0.772 32.431 31.700 -0.067 0.000 0.788 350 D N 0.188 120.556 120.400 -0.054 0.000 2.290 350 D HA 0.041 4.681 4.640 0.001 0.000 0.224 350 D C 2.163 178.443 176.300 -0.034 0.000 0.967 350 D CA 1.008 54.979 54.000 -0.049 0.000 0.893 350 D CB -0.711 40.053 40.800 -0.061 0.000 1.037 350 D HN 0.029 nan 8.370 nan 0.000 0.477 351 A N 2.068 124.870 122.820 -0.030 0.000 1.978 351 A HA -0.225 4.096 4.320 0.001 0.000 0.220 351 A C 2.118 179.723 177.584 0.034 0.000 1.170 351 A CA 1.721 53.757 52.037 -0.003 0.000 0.636 351 A CB -0.742 18.254 19.000 -0.007 0.000 0.810 351 A HN 0.320 nan 8.150 nan 0.000 0.448 352 R N 0.088 120.605 120.500 0.030 0.000 2.241 352 R HA -0.078 4.262 4.340 0.001 0.000 0.224 352 R C 0.935 177.344 176.300 0.182 0.000 1.101 352 R CA 1.574 57.744 56.100 0.118 0.000 0.995 352 R CB -0.460 29.825 30.300 -0.025 0.000 0.870 352 R HN 0.576 nan 8.270 nan 0.000 0.463 353 E N 1.847 122.087 120.200 0.068 0.000 2.494 353 E HA 0.061 4.412 4.350 0.001 0.000 0.193 353 E C 0.563 177.158 176.600 -0.007 0.000 1.074 353 E CA -0.077 56.339 56.400 0.027 0.000 0.867 353 E CB -0.052 29.638 29.700 -0.016 0.000 0.924 353 E HN 0.560 nan 8.360 nan 0.000 0.502 354 I N -2.197 118.376 120.570 0.006 0.000 2.754 354 I HA 0.127 4.297 4.170 0.001 0.000 0.285 354 I C 1.212 177.294 176.117 -0.057 0.000 1.166 354 I CA -0.289 60.984 61.300 -0.044 0.000 1.417 354 I CB 1.069 39.046 38.000 -0.038 0.000 1.382 354 I HN -0.212 nan 8.210 nan 0.000 0.588 355 A N 5.515 128.268 122.820 -0.112 0.000 1.930 355 A HA 0.214 4.534 4.320 0.001 0.000 0.215 355 A C 0.625 178.274 177.584 0.108 0.000 1.176 355 A CA 1.027 53.044 52.037 -0.033 0.000 0.632 355 A CB -0.397 18.602 19.000 -0.002 0.000 0.819 355 A HN 0.892 nan 8.150 nan 0.000 0.445 356 F N -2.574 117.381 119.950 0.008 0.000 2.686 356 F HA 0.654 5.181 4.527 0.001 0.000 0.311 356 F C -1.375 174.443 175.800 0.030 0.000 1.128 356 F CA -2.252 55.761 58.000 0.022 0.000 0.946 356 F CB 0.879 39.885 39.000 0.010 0.000 1.336 356 F HN 0.112 nan 8.300 nan 0.000 0.457 357 L N 1.501 122.947 121.223 0.371 0.000 2.381 357 L HA 0.897 5.238 4.340 0.001 0.000 0.268 357 L C -1.736 175.314 176.870 0.300 0.000 0.997 357 L CA -1.039 53.964 54.840 0.273 0.000 0.818 357 L CB 1.993 44.197 42.059 0.242 0.000 1.310 357 L HN 0.993 nan 8.230 nan 0.000 0.416 358 L N 3.795 125.151 121.223 0.223 0.000 2.385 358 L HA 0.883 5.224 4.340 0.001 0.000 0.273 358 L C -0.592 176.357 176.870 0.131 0.000 0.990 358 L CA -0.813 54.076 54.840 0.082 0.000 0.821 358 L CB 2.021 44.147 42.059 0.112 0.000 1.279 358 L HN 0.805 nan 8.230 nan 0.000 0.412 359 V N 1.734 121.729 119.914 0.136 0.000 2.850 359 V HA 0.532 4.652 4.120 0.001 0.000 0.315 359 V C -0.197 176.068 176.094 0.285 0.000 1.064 359 V CA -0.654 61.785 62.300 0.232 0.000 0.979 359 V CB 1.710 33.788 31.823 0.426 0.000 1.039 359 V HN 0.930 nan 8.190 nan 0.000 0.452 360 W N 2.897 124.077 121.300 -0.200 0.000 2.030 360 W HA 0.442 5.102 4.660 0.001 0.000 0.371 360 W C 0.863 177.518 176.519 0.226 0.000 1.456 360 W CA -0.679 56.529 57.345 -0.229 0.000 1.570 360 W CB 1.291 30.247 29.460 -0.839 0.000 1.249 360 W HN 0.940 nan 8.180 nan 0.000 0.677 361 R N 2.206 122.585 120.500 -0.202 0.000 2.694 361 R HA 0.055 4.396 4.340 0.001 0.000 0.268 361 R C -0.849 175.728 176.300 0.462 0.000 1.061 361 R CA 0.004 56.085 56.100 -0.032 0.000 1.133 361 R CB 0.116 30.297 30.300 -0.198 0.000 1.020 361 R HN 0.265 nan 8.270 nan 0.000 0.475 362 N N 0.882 119.797 118.700 0.359 0.000 2.801 362 N HA 0.209 4.950 4.740 0.001 0.000 0.235 362 N C -0.988 174.652 175.510 0.217 0.000 1.069 362 N CA -0.125 53.154 53.050 0.381 0.000 0.946 362 N CB 1.609 40.309 38.487 0.354 0.000 1.212 362 N HN 0.725 nan 8.380 nan 0.000 0.509 363 A N 2.904 125.877 122.820 0.255 0.000 2.522 363 A HA 0.197 4.517 4.320 0.001 0.000 0.256 363 A C -0.901 176.721 177.584 0.064 0.000 1.086 363 A CA -0.779 51.340 52.037 0.138 0.000 0.763 363 A CB 0.306 19.412 19.000 0.175 0.000 1.024 363 A HN 0.417 nan 8.150 nan 0.000 0.502 364 P HA -0.131 nan 4.420 nan 0.000 0.218 364 P C 0.382 177.668 177.300 -0.022 0.000 1.149 364 P CA 1.299 64.394 63.100 -0.009 0.000 0.817 364 P CB 0.322 32.017 31.700 -0.009 0.000 0.785 365 Q N -0.482 119.306 119.800 -0.019 0.000 2.157 365 Q HA 0.326 4.667 4.340 0.001 0.000 0.229 365 Q C 1.195 177.183 176.000 -0.021 0.000 0.827 365 Q CA 0.172 55.959 55.803 -0.027 0.000 1.055 365 Q CB 0.546 29.263 28.738 -0.035 0.000 1.157 365 Q HN 0.222 nan 8.270 nan 0.000 0.482 366 G N 1.089 109.896 108.800 0.012 0.000 2.575 366 G HA2 -0.280 3.681 3.960 0.001 0.000 0.267 366 G HA3 -0.280 3.681 3.960 0.001 0.000 0.267 366 G C -0.073 174.800 174.900 -0.046 0.000 1.264 366 G CA 0.048 45.170 45.100 0.037 0.000 0.935 366 G HN 0.582 nan 8.290 nan 0.000 0.568 367 V N -3.349 116.512 119.914 -0.087 0.000 2.960 367 V HA 0.826 4.947 4.120 0.001 0.000 0.315 367 V C -2.551 173.459 176.094 -0.140 0.000 1.087 367 V CA -2.192 59.997 62.300 -0.185 0.000 0.982 367 V CB 1.951 33.581 31.823 -0.321 0.000 1.039 367 V HN 0.748 nan 8.190 nan 0.000 0.437 368 P HA 0.346 nan 4.420 nan 0.000 0.265 368 P C 0.149 177.379 177.300 -0.117 0.000 1.193 368 P CA 0.873 63.894 63.100 -0.131 0.000 0.765 368 P CB 0.506 32.113 31.700 -0.154 0.000 0.823 373 T N -1.432 113.101 114.554 -0.036 0.000 2.824 373 T HA 0.693 5.043 4.350 0.001 0.000 0.277 373 T C -0.239 174.435 174.700 -0.043 0.000 0.975 373 T CA -0.443 61.636 62.100 -0.034 0.000 0.966 373 T CB 2.075 70.925 68.868 -0.030 0.000 1.054 373 T HN -0.016 nan 8.240 nan 0.000 0.533 374 Q N 0.313 120.090 119.800 -0.039 0.000 2.257 374 Q HA 0.630 4.971 4.340 0.001 0.000 0.262 374 Q C -0.382 175.599 176.000 -0.031 0.000 0.997 374 Q CA -0.854 54.923 55.803 -0.043 0.000 0.873 374 Q CB 2.063 30.778 28.738 -0.039 0.000 1.312 374 Q HN 0.779 nan 8.270 nan 0.000 0.450 375 V N -1.666 118.230 119.914 -0.029 0.000 2.914 375 V HA 0.689 4.810 4.120 0.001 0.000 0.314 375 V C -2.699 173.407 176.094 0.020 0.000 1.084 375 V CA -2.848 59.444 62.300 -0.012 0.000 0.963 375 V CB 1.684 33.492 31.823 -0.025 0.000 1.025 375 V HN 0.521 nan 8.190 nan 0.000 0.432 376 P HA 0.372 nan 4.420 nan 0.000 0.271 376 P C -1.039 176.317 177.300 0.092 0.000 1.218 376 P CA 0.459 63.630 63.100 0.118 0.000 0.780 376 P CB 0.102 31.909 31.700 0.178 0.000 0.901 377 H N 1.776 120.863 119.070 0.028 0.000 2.941 377 H HA 0.431 4.988 4.556 0.001 0.000 0.291 377 H C -1.594 173.731 175.328 -0.005 0.000 1.361 377 H CA -0.488 55.489 56.048 -0.118 0.000 1.606 377 H CB -0.147 29.628 29.762 0.022 0.000 1.848 377 H HN 0.405 nan 8.280 nan 0.000 0.601 378 Y N 0.887 120.838 120.300 -0.582 0.000 2.604 378 Y HA 0.308 4.859 4.550 0.001 0.000 0.331 378 Y C -1.226 174.373 175.900 -0.502 0.000 1.158 378 Y CA -1.243 56.730 58.100 -0.210 0.000 1.056 378 Y CB 0.654 39.079 38.460 -0.058 0.000 1.330 378 Y HN 0.350 nan 8.280 nan 0.000 0.457 379 W N 0.837 122.173 121.300 0.060 0.000 2.942 379 W HA 0.342 5.002 4.660 0.001 0.000 0.260 379 W C -0.720 175.814 176.519 0.026 0.000 1.101 379 W CA 0.002 57.318 57.345 -0.050 0.000 1.436 379 W CB 1.217 30.721 29.460 0.074 0.000 0.883 379 W HN 0.291 nan 8.180 nan 0.000 0.646 380 V N 3.374 123.387 119.914 0.165 0.000 2.408 380 V HA 0.152 4.273 4.120 0.001 0.000 0.267 380 V C -2.011 173.993 176.094 -0.149 0.000 1.047 380 V CA -1.399 60.734 62.300 -0.279 0.000 0.937 380 V CB 0.741 32.221 31.823 -0.572 0.000 0.999 380 V HN -0.300 nan 8.190 nan 0.000 0.472 381 P HA 0.134 nan 4.420 nan 0.000 0.263 381 P C -0.318 176.911 177.300 -0.118 0.000 1.195 381 P CA 0.382 63.461 63.100 -0.036 0.000 0.762 381 P CB 0.502 32.189 31.700 -0.022 0.000 0.799 382 A N 3.659 126.424 122.820 -0.092 0.000 2.302 382 A HA 0.290 4.610 4.320 0.001 0.000 0.285 382 A C 0.518 178.049 177.584 -0.089 0.000 1.105 382 A CA -0.435 51.527 52.037 -0.126 0.000 0.816 382 A CB 0.104 18.981 19.000 -0.206 0.000 1.067 382 A HN 0.455 nan 8.150 nan 0.000 0.489 383 N N 1.388 120.046 118.700 -0.071 0.000 2.605 383 N HA 0.175 4.916 4.740 0.001 0.000 0.258 383 N C -0.216 175.258 175.510 -0.059 0.000 1.156 383 N CA 0.029 53.045 53.050 -0.056 0.000 1.008 383 N CB -0.637 37.821 38.487 -0.048 0.000 1.354 383 N HN 0.718 nan 8.380 nan 0.000 0.509 384 R N 1.480 121.940 120.500 -0.066 0.000 2.716 384 R HA 0.432 4.772 4.340 0.001 0.000 0.271 384 R C -2.470 173.791 176.300 -0.064 0.000 1.028 384 R CA -1.203 54.857 56.100 -0.068 0.000 0.883 384 R CB 0.376 30.621 30.300 -0.090 0.000 1.250 384 R HN -0.104 nan 8.270 nan 0.000 0.465 385 P HA -0.263 nan 4.420 nan 0.000 0.216 385 P C 0.892 178.154 177.300 -0.063 0.000 1.157 385 P CA 1.672 64.740 63.100 -0.052 0.000 0.880 385 P CB 0.129 31.802 31.700 -0.045 0.000 0.791 386 E N -0.499 119.658 120.200 -0.072 0.000 2.085 386 E HA -0.237 4.114 4.350 0.001 0.000 0.194 386 E C 1.423 177.963 176.600 -0.100 0.000 0.994 386 E CA 1.602 57.954 56.400 -0.081 0.000 0.801 386 E CB -0.357 29.301 29.700 -0.070 0.000 0.743 386 E HN 0.268 nan 8.360 nan 0.000 0.453 387 N N -0.224 118.428 118.700 -0.079 0.000 2.376 387 N HA 0.019 4.759 4.740 0.001 0.000 0.177 387 N C 1.698 177.171 175.510 -0.061 0.000 1.024 387 N CA 0.576 53.587 53.050 -0.065 0.000 0.893 387 N CB 0.103 38.575 38.487 -0.026 0.000 0.980 387 N HN 0.172 nan 8.380 nan 0.000 0.439 388 I N 1.000 121.536 120.570 -0.056 0.000 2.142 388 I HA -0.273 3.897 4.170 0.001 0.000 0.240 388 I C 1.479 177.564 176.117 -0.054 0.000 1.078 388 I CA 1.332 62.606 61.300 -0.044 0.000 1.343 388 I CB -0.270 37.706 38.000 -0.039 0.000 1.046 388 I HN 0.233 nan 8.210 nan 0.000 0.405 389 N N 0.762 119.419 118.700 -0.071 0.000 2.188 389 N HA -0.180 4.561 4.740 0.001 0.000 0.184 389 N C 1.293 176.734 175.510 -0.115 0.000 1.018 389 N CA 1.403 54.409 53.050 -0.074 0.000 0.858 389 N CB -0.294 38.152 38.487 -0.069 0.000 0.989 389 N HN 0.562 nan 8.380 nan 0.000 0.426 390 N N -0.403 118.168 118.700 -0.215 0.000 2.398 390 N HA 0.055 4.796 4.740 0.001 0.000 0.188 390 N C 1.041 176.404 175.510 -0.246 0.000 1.122 390 N CA 0.498 53.294 53.050 -0.423 0.000 0.866 390 N CB 0.545 38.404 38.487 -1.045 0.000 0.970 390 N HN 0.129 nan 8.380 nan 0.000 0.462 391 G N 0.721 109.463 108.800 -0.097 0.000 2.176 391 G HA2 -0.386 3.574 3.960 0.001 0.000 0.253 391 G HA3 -0.386 3.574 3.960 0.001 0.000 0.253 391 G C 1.010 175.944 174.900 0.057 0.000 0.979 391 G CA 0.792 45.896 45.100 0.007 0.000 0.641 391 G HN 0.549 nan 8.290 nan 0.000 0.530 392 T N -1.162 113.411 114.554 0.032 0.000 2.904 392 T HA 0.123 4.473 4.350 0.001 0.000 0.267 392 T C 2.316 177.097 174.700 0.135 0.000 1.059 392 T CA 1.675 63.849 62.100 0.124 0.000 1.137 392 T CB -0.048 68.883 68.868 0.106 0.000 0.879 392 T HN 0.775 nan 8.240 nan 0.000 0.467 393 L N 1.685 122.951 121.223 0.071 0.000 2.046 393 L HA 0.057 4.397 4.340 0.001 0.000 0.208 393 L C 2.630 179.557 176.870 0.095 0.000 1.077 393 L CA 2.107 56.991 54.840 0.073 0.000 0.747 393 L CB -0.834 41.237 42.059 0.019 0.000 0.896 393 L HN 0.420 nan 8.230 nan 0.000 0.432 394 E N -0.850 119.393 120.200 0.072 0.000 2.077 394 E HA -0.308 4.043 4.350 0.001 0.000 0.193 394 E C 1.853 178.516 176.600 0.105 0.000 0.989 394 E CA 1.480 57.920 56.400 0.067 0.000 0.800 394 E CB -0.167 29.565 29.700 0.053 0.000 0.746 394 E HN 0.672 nan 8.360 nan 0.000 0.452 395 D N -0.469 120.027 120.400 0.161 0.000 2.092 395 D HA -0.216 4.425 4.640 0.001 0.000 0.193 395 D C 1.721 178.164 176.300 0.239 0.000 0.994 395 D CA 1.252 55.391 54.000 0.232 0.000 0.828 395 D CB -0.333 40.660 40.800 0.320 0.000 0.963 395 D HN 0.256 nan 8.370 nan 0.000 0.450 396 F N 0.880 120.843 119.950 0.022 0.000 2.186 396 F HA -0.040 4.487 4.527 0.001 0.000 0.299 396 F C 2.311 178.096 175.800 -0.024 0.000 1.090 396 F CA 1.290 59.185 58.000 -0.175 0.000 1.307 396 F CB -0.249 38.519 39.000 -0.387 0.000 1.019 396 F HN 0.025 nan 8.300 nan 0.000 0.489 397 Q N -0.324 119.458 119.800 -0.031 0.000 2.167 397 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 397 Q C 2.424 178.399 176.000 -0.041 0.000 0.970 397 Q CA 1.167 56.917 55.803 -0.088 0.000 0.855 397 Q CB -0.370 28.344 28.738 -0.041 0.000 0.911 397 Q HN 0.503 nan 8.270 nan 0.000 0.438 398 A N 0.521 123.350 122.820 0.014 0.000 1.898 398 A HA -0.175 4.146 4.320 0.001 0.000 0.216 398 A C 1.834 179.435 177.584 0.027 0.000 1.181 398 A CA 0.914 52.969 52.037 0.030 0.000 0.620 398 A CB -0.729 18.314 19.000 0.072 0.000 0.819 398 A HN 0.466 nan 8.150 nan 0.000 0.442 399 F N -0.719 119.165 119.950 -0.110 0.000 2.095 399 F HA -0.240 4.288 4.527 0.001 0.000 0.298 399 F C 2.139 177.831 175.800 -0.181 0.000 1.104 399 F CA 2.151 60.088 58.000 -0.105 0.000 1.232 399 F CB -0.491 38.444 39.000 -0.107 0.000 0.987 399 F HN 0.382 nan 8.300 nan 0.000 0.475 400 Y N 0.954 121.024 120.300 -0.384 0.000 2.128 400 Y HA -0.188 4.362 4.550 0.001 0.000 0.284 400 Y C 2.301 177.961 175.900 -0.401 0.000 1.154 400 Y CA 1.772 59.505 58.100 -0.612 0.000 1.149 400 Y CB -0.941 36.986 38.460 -0.888 0.000 0.976 400 Y HN 0.084 nan 8.280 nan 0.000 0.505 401 A N -0.205 122.435 122.820 -0.300 0.000 2.119 401 A HA -0.111 4.210 4.320 0.001 0.000 0.217 401 A C 1.009 178.438 177.584 -0.258 0.000 1.153 401 A CA 0.698 52.567 52.037 -0.279 0.000 0.692 401 A CB -0.805 18.136 19.000 -0.097 0.000 0.799 401 A HN 0.536 nan 8.150 nan 0.000 0.458 402 D N 0.322 120.579 120.400 -0.238 0.000 2.493 402 D HA -0.073 4.568 4.640 0.001 0.000 0.240 402 D C 0.974 177.180 176.300 -0.157 0.000 1.142 402 D CA 0.133 54.033 54.000 -0.167 0.000 0.872 402 D CB 0.510 41.208 40.800 -0.170 0.000 1.173 402 D HN 0.386 nan 8.370 nan 0.000 0.467 403 E N 3.665 123.822 120.200 -0.070 0.000 2.160 403 E HA -0.227 4.123 4.350 0.001 0.000 0.195 403 E C 1.299 177.928 176.600 0.049 0.000 0.991 403 E CA 0.891 57.276 56.400 -0.024 0.000 0.810 403 E CB -0.100 29.611 29.700 0.019 0.000 0.742 403 E HN 0.564 nan 8.360 nan 0.000 0.466 404 F N 1.348 121.225 119.950 -0.121 0.000 2.743 404 F HA 0.044 4.571 4.527 0.001 0.000 0.297 404 F C 0.780 176.520 175.800 -0.101 0.000 1.131 404 F CA 0.668 58.614 58.000 -0.090 0.000 1.426 404 F CB 0.105 39.059 39.000 -0.078 0.000 1.116 404 F HN -0.178 nan 8.300 nan 0.000 0.583 405 T N -0.280 114.193 114.554 -0.135 0.000 2.889 405 T HA 0.685 5.036 4.350 0.001 0.000 0.291 405 T C -0.178 174.492 174.700 -0.050 0.000 0.995 405 T CA -0.420 61.572 62.100 -0.180 0.000 1.092 405 T CB 1.700 70.340 68.868 -0.379 0.000 0.954 405 T HN 0.198 nan 8.240 nan 0.000 0.506 406 A N 2.767 125.605 122.820 0.031 0.000 2.319 406 A HA 0.741 5.061 4.320 0.001 0.000 0.310 406 A C -0.873 176.843 177.584 0.220 0.000 1.152 406 A CA -0.841 51.271 52.037 0.125 0.000 0.783 406 A CB 0.474 19.505 19.000 0.052 0.000 1.184 406 A HN 0.699 nan 8.150 nan 0.000 0.474 407 F N 0.665 120.698 119.950 0.139 0.000 2.544 407 F HA 0.422 4.949 4.527 0.001 0.000 0.378 407 F C 1.743 177.690 175.800 0.246 0.000 1.112 407 F CA -0.775 57.386 58.000 0.268 0.000 1.115 407 F CB 0.727 39.952 39.000 0.374 0.000 1.436 407 F HN 0.593 nan 8.300 nan 0.000 0.496 408 N N 0.408 119.402 118.700 0.490 0.000 2.166 408 N HA -0.123 4.617 4.740 0.001 0.000 0.186 408 N C 1.620 177.311 175.510 0.302 0.000 1.019 408 N CA 1.371 54.649 53.050 0.380 0.000 0.856 408 N CB -0.029 38.750 38.487 0.487 0.000 0.993 408 N HN 0.400 nan 8.380 nan 0.000 0.426 409 R N 0.053 120.745 120.500 0.319 0.000 2.235 409 R HA -0.001 4.340 4.340 0.001 0.000 0.213 409 R C 0.446 176.848 176.300 0.170 0.000 1.059 409 R CA 0.762 56.997 56.100 0.225 0.000 0.997 409 R CB 0.061 30.490 30.300 0.216 0.000 0.884 409 R HN 0.307 nan 8.270 nan 0.000 0.462 410 D N 0.934 121.448 120.400 0.190 0.000 2.349 410 D HA 0.014 4.655 4.640 0.001 0.000 0.215 410 D C 0.782 177.166 176.300 0.139 0.000 1.016 410 D CA 0.516 54.599 54.000 0.138 0.000 0.870 410 D CB 0.237 41.117 40.800 0.132 0.000 0.917 410 D HN 0.334 nan 8.370 nan 0.000 0.524 411 I N -1.496 119.162 120.570 0.147 0.000 2.404 411 I HA 0.499 4.669 4.170 0.001 0.000 0.293 411 I C -0.528 175.601 176.117 0.020 0.000 0.992 411 I CA -0.682 60.703 61.300 0.141 0.000 1.149 411 I CB 1.961 40.039 38.000 0.130 0.000 1.315 411 I HN -0.341 nan 8.210 nan 0.000 0.446 412 E N 4.020 124.233 120.200 0.022 0.000 2.408 412 E HA 0.335 4.686 4.350 0.001 0.000 0.275 412 E C -1.297 175.269 176.600 -0.057 0.000 0.935 412 E CA -0.940 55.444 56.400 -0.027 0.000 0.775 412 E CB 1.902 31.622 29.700 0.032 0.000 1.277 412 E HN 0.655 nan 8.360 nan 0.000 0.455 413 Q N -0.057 119.699 119.800 -0.073 0.000 2.463 413 Q HA -0.187 4.153 4.340 0.001 0.000 0.299 413 Q C 0.590 176.510 176.000 -0.134 0.000 1.353 413 Q CA 0.095 55.873 55.803 -0.041 0.000 0.828 413 Q CB -1.720 27.043 28.738 0.042 0.000 1.157 413 Q HN 0.385 nan 8.270 nan 0.000 0.436 414 V N -1.557 118.104 119.914 -0.422 0.000 2.535 414 V HA -0.160 3.960 4.120 0.001 0.000 0.246 414 V C 1.175 176.934 176.094 -0.558 0.000 1.045 414 V CA 1.990 63.766 62.300 -0.873 0.000 1.058 414 V CB -0.193 30.767 31.823 -1.439 0.000 0.689 414 V HN 0.521 nan 8.190 nan 0.000 0.461 415 Y N -0.979 119.286 120.300 -0.058 0.000 2.445 415 Y HA 0.271 4.822 4.550 0.001 0.000 0.247 415 Y C 1.832 177.761 175.900 0.049 0.000 1.129 415 Y CA -0.070 58.048 58.100 0.030 0.000 1.251 415 Y CB 0.561 39.042 38.460 0.035 0.000 1.176 415 Y HN 0.214 nan 8.280 nan 0.000 0.522 416 Q N 0.583 120.469 119.800 0.142 0.000 2.186 416 Q HA 0.215 4.556 4.340 0.001 0.000 0.241 416 Q C -0.297 175.756 176.000 0.088 0.000 0.849 416 Q CA -0.200 55.667 55.803 0.108 0.000 1.053 416 Q CB 0.567 29.351 28.738 0.077 0.000 1.146 416 Q HN 0.263 nan 8.270 nan 0.000 0.475 417 R N 2.608 123.167 120.500 0.099 0.000 2.389 417 R HA 0.199 4.540 4.340 0.001 0.000 0.295 417 R C -2.284 174.072 176.300 0.093 0.000 1.075 417 R CA -1.549 54.608 56.100 0.096 0.000 1.005 417 R CB 0.069 30.440 30.300 0.117 0.000 0.987 417 R HN 0.007 nan 8.270 nan 0.000 0.452 418 P HA 0.030 nan 4.420 nan 0.000 0.276 418 P C -0.635 176.710 177.300 0.075 0.000 1.230 418 P CA -0.165 62.976 63.100 0.068 0.000 0.776 418 P CB 1.264 32.996 31.700 0.053 0.000 0.888 419 T N 0.404 115.001 114.554 0.073 0.000 2.901 419 T HA 0.744 5.095 4.350 0.001 0.000 0.293 419 T C -0.407 174.325 174.700 0.053 0.000 1.084 419 T CA -0.887 61.258 62.100 0.074 0.000 1.008 419 T CB 1.093 70.015 68.868 0.091 0.000 1.170 419 T HN 0.190 nan 8.240 nan 0.000 0.509 420 L N 1.567 122.818 121.223 0.047 0.000 2.341 420 L HA 0.787 5.128 4.340 0.001 0.000 0.267 420 L C -0.415 176.469 176.870 0.023 0.000 1.009 420 L CA -1.443 53.416 54.840 0.032 0.000 0.819 420 L CB 1.940 44.017 42.059 0.030 0.000 1.323 420 L HN 0.812 nan 8.230 nan 0.000 0.425 421 I N -1.303 119.274 120.570 0.012 0.000 3.042 421 I HA 0.694 4.865 4.170 0.001 0.000 0.310 421 I C -0.492 175.624 176.117 -0.002 0.000 1.117 421 I CA -0.945 60.354 61.300 -0.002 0.000 1.003 421 I CB 2.034 40.027 38.000 -0.012 0.000 1.228 421 I HN 0.181 nan 8.210 nan 0.000 0.443 422 V N 0.000 119.909 119.914 -0.008 0.000 2.409 422 V HA 0.000 4.121 4.120 0.001 0.000 0.244 422 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 422 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 422 V HN 0.000 nan 8.190 nan 0.000 0.556