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 1afr_1_A DATA FIRST_RESID 19 DATA SEQUENCE MPPREVHVQV THSMPPQKIE IFKSLDNWAE ENILVHLKPV EKCWQPQDFL DATA SEQUENCE PDPASDGFDE QVRELRERAK EIPDDYFVVL VGDMITEEAL PTYQTMLNTL DATA SEQUENCE DGVRDETGAS PTSWAIWTRA WTAEENRHGD LLNKYLYLSG RVDMRQIEKT DATA SEQUENCE IQYLIGSGMD PRTENSPYLG FIYTSFQERA TFISHGNTAR QAKEHGDIKL DATA SEQUENCE AQICGTIAAD EKRHETAYTK IVEKLFEIDP DGTVLAFADM MRKKISMPAH DATA SEQUENCE LMYDGRDDNL FDHFSAVAQR LGVYTAKDYA DILEFLVGRW KVDKLTGLSA DATA SEQUENCE EGQKAQDYVC RLPPRIRRLE ERAQGRAKEA PTMPFSWIFD RQVKL 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 175.787 176.300 -0.855 0.000 1.140 19 M CA 0.000 55.094 55.300 -0.343 0.000 0.988 19 M CB 0.000 32.463 32.600 -0.229 0.000 1.302 20 P HA 0.284 nan 4.420 nan 0.000 0.268 20 P C -2.589 174.457 177.300 -0.422 0.000 1.204 20 P CA -0.373 62.304 63.100 -0.705 0.000 0.768 20 P CB -0.422 31.149 31.700 -0.215 0.000 0.842 21 P HA 0.087 nan 4.420 nan 0.000 0.265 21 P C -0.015 177.204 177.300 -0.135 0.000 1.193 21 P CA 0.495 63.478 63.100 -0.195 0.000 0.765 21 P CB 0.570 32.198 31.700 -0.120 0.000 0.823 22 R N 1.919 122.362 120.500 -0.095 0.000 2.758 22 R HA 0.322 4.663 4.340 0.001 0.000 0.265 22 R C 0.125 176.413 176.300 -0.020 0.000 1.016 22 R CA -0.953 55.111 56.100 -0.059 0.000 1.040 22 R CB 1.070 31.338 30.300 -0.052 0.000 1.152 22 R HN 0.455 nan 8.270 nan 0.000 0.503 23 E N 1.616 121.826 120.200 0.015 0.000 2.392 23 E HA 0.028 4.379 4.350 0.001 0.000 0.264 23 E C 0.323 176.920 176.600 -0.004 0.000 1.024 23 E CA 0.101 56.550 56.400 0.082 0.000 0.903 23 E CB 1.126 30.901 29.700 0.125 0.000 0.963 23 E HN 0.392 nan 8.360 nan 0.000 0.432 24 V N 0.531 120.376 119.914 -0.116 0.000 2.955 24 V HA 0.322 4.443 4.120 0.001 0.000 0.379 24 V C -0.310 175.436 176.094 -0.580 0.000 1.288 24 V CA -0.311 61.804 62.300 -0.309 0.000 1.358 24 V CB -0.944 30.683 31.823 -0.327 0.000 1.406 24 V HN 0.519 nan 8.190 nan 0.000 0.569 25 H N -0.769 118.303 119.070 0.004 0.000 2.960 25 H HA 0.744 5.300 4.556 0.001 0.000 0.338 25 H C -0.557 174.764 175.328 -0.012 0.000 1.261 25 H CA -0.549 55.495 56.048 -0.006 0.000 1.136 25 H CB 2.086 31.842 29.762 -0.010 0.000 1.875 25 H HN 0.207 nan 8.280 nan 0.000 0.550 26 V N -0.329 119.660 119.914 0.125 0.000 2.498 26 V HA 0.233 4.353 4.120 0.001 0.000 0.279 26 V C 0.392 176.505 176.094 0.031 0.000 1.048 26 V CA -0.941 61.390 62.300 0.051 0.000 0.967 26 V CB 1.276 33.117 31.823 0.029 0.000 0.988 26 V HN 0.804 nan 8.190 nan 0.000 0.473 27 Q N 3.318 123.125 119.800 0.012 0.000 2.283 27 Q HA 0.254 4.594 4.340 0.001 0.000 0.269 27 Q C -0.953 175.030 176.000 -0.027 0.000 1.187 27 Q CA -0.122 55.674 55.803 -0.012 0.000 0.922 27 Q CB 0.696 29.426 28.738 -0.013 0.000 1.323 27 Q HN 0.810 nan 8.270 nan 0.000 0.432 28 V N 4.890 124.775 119.914 -0.048 0.000 2.370 28 V HA 0.365 4.485 4.120 0.001 0.000 0.279 28 V C 0.128 176.161 176.094 -0.100 0.000 1.029 28 V CA -0.494 61.771 62.300 -0.058 0.000 0.870 28 V CB 1.404 33.190 31.823 -0.061 0.000 0.984 28 V HN 0.886 nan 8.190 nan 0.000 0.451 29 T N 1.026 115.525 114.554 -0.092 0.000 2.841 29 T HA 0.530 4.881 4.350 0.001 0.000 0.283 29 T C -0.269 174.363 174.700 -0.114 0.000 1.000 29 T CA -0.532 61.444 62.100 -0.207 0.000 0.977 29 T CB 1.015 69.757 68.868 -0.209 0.000 0.979 29 T HN 0.831 nan 8.240 nan 0.000 0.446 30 H N 1.069 120.093 119.070 -0.077 0.000 2.765 30 H HA -0.155 4.401 4.556 0.001 0.000 0.332 30 H C 1.108 176.392 175.328 -0.072 0.000 1.180 30 H CA 0.727 56.729 56.048 -0.077 0.000 1.142 30 H CB -1.820 27.903 29.762 -0.064 0.000 1.576 30 H HN 0.938 nan 8.280 nan 0.000 0.420 31 S N -0.585 115.104 115.700 -0.019 0.000 2.562 31 S HA 0.056 4.527 4.470 0.001 0.000 0.221 31 S C 1.061 175.633 174.600 -0.046 0.000 0.975 31 S CA -0.156 58.023 58.200 -0.035 0.000 0.918 31 S CB 0.568 63.730 63.200 -0.063 0.000 0.772 31 S HN 0.447 nan 8.310 nan 0.000 0.531 32 M N 2.758 122.335 119.600 -0.039 0.000 2.188 32 M HA 0.430 4.911 4.480 0.001 0.000 0.357 32 M C -2.909 173.378 176.300 -0.022 0.000 1.204 32 M CA -1.925 53.344 55.300 -0.051 0.000 1.095 32 M CB 0.799 33.380 32.600 -0.031 0.000 1.604 32 M HN -0.119 nan 8.290 nan 0.000 0.464 33 P HA 0.110 nan 4.420 nan 0.000 0.258 33 P C -2.260 175.042 177.300 0.002 0.000 1.187 33 P CA -0.601 62.487 63.100 -0.020 0.000 0.767 33 P CB -0.041 31.641 31.700 -0.030 0.000 0.770 34 P HA -0.233 nan 4.420 nan 0.000 0.219 34 P C 1.072 178.380 177.300 0.013 0.000 1.144 34 P CA 1.476 64.571 63.100 -0.007 0.000 0.806 34 P CB 0.054 31.738 31.700 -0.027 0.000 0.771 35 Q N -0.937 118.873 119.800 0.017 0.000 2.245 35 Q HA -0.010 4.331 4.340 0.001 0.000 0.201 35 Q C 1.848 177.882 176.000 0.056 0.000 0.955 35 Q CA 1.003 56.822 55.803 0.027 0.000 0.870 35 Q CB -0.429 28.317 28.738 0.014 0.000 0.945 35 Q HN 0.235 nan 8.270 nan 0.000 0.461 36 K N 0.344 120.790 120.400 0.078 0.000 2.442 36 K HA -0.038 4.282 4.320 0.001 0.000 0.198 36 K C 1.584 178.326 176.600 0.237 0.000 1.042 36 K CA 0.601 56.980 56.287 0.153 0.000 0.958 36 K CB -0.050 32.565 32.500 0.192 0.000 0.766 36 K HN 0.260 nan 8.250 nan 0.000 0.474 37 I N 1.271 121.941 120.570 0.166 0.000 2.335 37 I HA -0.264 3.906 4.170 0.001 0.000 0.251 37 I C 1.985 178.212 176.117 0.184 0.000 1.129 37 I CA 1.028 62.429 61.300 0.169 0.000 1.402 37 I CB -0.156 37.884 38.000 0.066 0.000 1.069 37 I HN 0.164 nan 8.210 nan 0.000 0.424 38 E N 0.898 121.169 120.200 0.119 0.000 2.118 38 E HA -0.206 4.144 4.350 0.001 0.000 0.195 38 E C 2.239 178.880 176.600 0.069 0.000 0.992 38 E CA 1.246 57.698 56.400 0.087 0.000 0.804 38 E CB -0.289 29.443 29.700 0.053 0.000 0.741 38 E HN 0.554 nan 8.360 nan 0.000 0.458 39 I N 0.148 120.738 120.570 0.034 0.000 2.151 39 I HA -0.295 3.876 4.170 0.001 0.000 0.243 39 I C 2.197 178.172 176.117 -0.237 0.000 1.080 39 I CA 1.349 62.567 61.300 -0.138 0.000 1.339 39 I CB -0.406 37.444 38.000 -0.250 0.000 1.039 39 I HN 0.008 nan 8.210 nan 0.000 0.409 40 F N 0.940 120.887 119.950 -0.005 0.000 2.206 40 F HA -0.124 4.404 4.527 0.001 0.000 0.298 40 F C 2.448 178.386 175.800 0.230 0.000 1.090 40 F CA 1.061 59.068 58.000 0.012 0.000 1.323 40 F CB -0.444 38.388 39.000 -0.280 0.000 1.028 40 F HN -0.127 nan 8.300 nan 0.000 0.492 41 K N 0.082 120.654 120.400 0.287 0.000 2.211 41 K HA -0.028 4.292 4.320 0.001 0.000 0.203 41 K C 2.088 178.821 176.600 0.223 0.000 1.050 41 K CA 1.012 57.461 56.287 0.270 0.000 0.945 41 K CB -0.770 31.834 32.500 0.173 0.000 0.732 41 K HN 0.168 nan 8.250 nan 0.000 0.451 42 S N 1.155 116.945 115.700 0.151 0.000 2.414 42 S HA 0.047 4.517 4.470 0.001 0.000 0.227 42 S C 1.678 176.351 174.600 0.122 0.000 1.022 42 S CA 0.469 58.726 58.200 0.095 0.000 0.958 42 S CB 0.005 63.220 63.200 0.027 0.000 0.797 42 S HN 0.186 nan 8.310 nan 0.000 0.493 43 L N 1.817 123.147 121.223 0.178 0.000 2.645 43 L HA 0.068 4.409 4.340 0.001 0.000 0.235 43 L C 1.956 179.025 176.870 0.332 0.000 1.150 43 L CA 0.173 55.168 54.840 0.258 0.000 0.911 43 L CB -0.272 41.916 42.059 0.215 0.000 1.077 43 L HN 0.299 nan 8.230 nan 0.000 0.438 44 D N 0.794 121.347 120.400 0.256 0.000 2.084 44 D HA -0.201 4.440 4.640 0.001 0.000 0.194 44 D C 1.462 177.724 176.300 -0.064 0.000 0.990 44 D CA 1.270 55.308 54.000 0.063 0.000 0.826 44 D CB 0.283 41.164 40.800 0.135 0.000 0.971 44 D HN 0.366 nan 8.370 nan 0.000 0.453 45 N N -0.156 118.554 118.700 0.018 0.000 2.331 45 N HA -0.128 4.612 4.740 0.001 0.000 0.180 45 N C 1.653 177.140 175.510 -0.038 0.000 1.019 45 N CA 0.416 53.453 53.050 -0.021 0.000 0.881 45 N CB -0.532 37.963 38.487 0.013 0.000 0.972 45 N HN 0.432 nan 8.380 nan 0.000 0.435 46 W N 2.355 123.582 121.300 -0.121 0.000 2.381 46 W HA -0.027 4.633 4.660 0.001 0.000 0.301 46 W C 2.352 178.745 176.519 -0.210 0.000 1.205 46 W CA 2.009 59.279 57.345 -0.127 0.000 1.285 46 W CB -0.354 29.052 29.460 -0.089 0.000 1.133 46 W HN 0.052 nan 8.180 nan 0.000 0.521 47 A N 0.360 123.018 122.820 -0.270 0.000 1.865 47 A HA -0.322 3.998 4.320 0.001 0.000 0.217 47 A C 1.983 179.211 177.584 -0.594 0.000 1.191 47 A CA 2.114 53.754 52.037 -0.661 0.000 0.623 47 A CB -1.415 16.916 19.000 -1.115 0.000 0.826 47 A HN 0.522 nan 8.150 nan 0.000 0.444 48 E N -0.763 119.189 120.200 -0.413 0.000 2.219 48 E HA -0.231 4.119 4.350 0.001 0.000 0.198 48 E C 1.657 178.083 176.600 -0.290 0.000 0.998 48 E CA 1.432 57.660 56.400 -0.287 0.000 0.818 48 E CB 0.003 29.591 29.700 -0.187 0.000 0.741 48 E HN 0.658 nan 8.360 nan 0.000 0.477 49 E N -0.397 119.578 120.200 -0.375 0.000 2.201 49 E HA 0.040 4.390 4.350 0.001 0.000 0.193 49 E C 1.423 177.749 176.600 -0.457 0.000 0.957 49 E CA 0.295 56.483 56.400 -0.354 0.000 0.858 49 E CB 0.128 29.648 29.700 -0.300 0.000 0.816 49 E HN 0.346 nan 8.360 nan 0.000 0.475 50 N N 0.151 118.416 118.700 -0.724 0.000 2.282 50 N HA 0.068 4.808 4.740 0.001 0.000 0.185 50 N C 1.317 176.483 175.510 -0.574 0.000 1.099 50 N CA 0.252 52.867 53.050 -0.724 0.000 0.878 50 N CB 1.067 38.898 38.487 -1.093 0.000 0.993 50 N HN 0.085 nan 8.380 nan 0.000 0.481 51 I N 0.811 121.028 120.570 -0.587 0.000 3.345 51 I HA 0.067 4.238 4.170 0.001 0.000 0.258 51 I C 2.016 178.005 176.117 -0.213 0.000 1.134 51 I CA 0.401 61.452 61.300 -0.415 0.000 1.457 51 I CB -1.072 36.529 38.000 -0.665 0.000 1.425 51 I HN -0.043 nan 8.210 nan 0.000 0.461 52 L N 1.931 123.036 121.223 -0.196 0.000 2.651 52 L HA -0.101 4.240 4.340 0.001 0.000 0.236 52 L C 2.188 179.041 176.870 -0.028 0.000 1.173 52 L CA 0.675 55.516 54.840 0.002 0.000 0.843 52 L CB -0.694 41.341 42.059 -0.040 0.000 0.964 52 L HN 0.212 nan 8.230 nan 0.000 0.454 53 V N -5.458 114.348 119.914 -0.180 0.000 3.541 53 V HA -0.061 4.060 4.120 0.001 0.000 0.267 53 V C 1.858 177.813 176.094 -0.232 0.000 1.213 53 V CA 0.719 62.879 62.300 -0.233 0.000 1.149 53 V CB -0.781 30.835 31.823 -0.345 0.000 0.822 53 V HN 0.409 nan 8.190 nan 0.000 0.462 54 H N 0.500 119.603 119.070 0.055 0.000 2.539 54 H HA 0.435 4.992 4.556 0.001 0.000 0.269 54 H C 0.519 175.967 175.328 0.200 0.000 0.980 54 H CA -0.005 56.116 56.048 0.121 0.000 1.152 54 H CB 0.403 30.243 29.762 0.131 0.000 1.407 54 H HN 0.401 nan 8.280 nan 0.000 0.564 55 L N 1.752 123.129 121.223 0.255 0.000 2.276 55 L HA 0.195 4.536 4.340 0.001 0.000 0.286 55 L C 0.478 177.396 176.870 0.079 0.000 1.061 55 L CA -0.642 54.299 54.840 0.169 0.000 0.807 55 L CB 1.230 43.368 42.059 0.131 0.000 1.177 55 L HN -0.202 nan 8.230 nan 0.000 0.429 56 K N 5.975 126.407 120.400 0.055 0.000 2.297 56 K HA 0.287 4.608 4.320 0.001 0.000 0.286 56 K C -2.234 174.363 176.600 -0.004 0.000 1.053 56 K CA -1.466 54.837 56.287 0.026 0.000 0.940 56 K CB 0.743 33.259 32.500 0.026 0.000 1.019 56 K HN 0.178 nan 8.250 nan 0.000 0.475 57 P HA -0.048 nan 4.420 nan 0.000 0.271 57 P C 0.660 177.940 177.300 -0.033 0.000 1.216 57 P CA -0.234 62.855 63.100 -0.019 0.000 0.776 57 P CB 0.991 32.683 31.700 -0.013 0.000 0.881 58 V N 2.613 122.499 119.914 -0.046 0.000 2.277 58 V HA -0.274 3.847 4.120 0.001 0.000 0.253 58 V C 2.424 178.489 176.094 -0.047 0.000 1.067 58 V CA 2.026 64.289 62.300 -0.062 0.000 1.047 58 V CB -1.074 30.714 31.823 -0.058 0.000 0.649 58 V HN 0.599 nan 8.190 nan 0.000 0.447 59 E N 0.020 120.203 120.200 -0.029 0.000 2.333 59 E HA -0.145 4.205 4.350 0.001 0.000 0.198 59 E C 1.754 178.351 176.600 -0.006 0.000 1.007 59 E CA 0.821 57.210 56.400 -0.018 0.000 0.845 59 E CB -0.138 29.554 29.700 -0.013 0.000 0.766 59 E HN 0.649 nan 8.360 nan 0.000 0.507 60 K N -0.204 120.194 120.400 -0.003 0.000 2.399 60 K HA 0.180 4.501 4.320 0.001 0.000 0.204 60 K C 0.220 176.840 176.600 0.033 0.000 1.023 60 K CA -0.136 56.162 56.287 0.018 0.000 1.127 60 K CB 0.586 33.098 32.500 0.020 0.000 0.856 60 K HN -0.042 nan 8.250 nan 0.000 0.514 61 C N 2.475 121.772 119.300 -0.004 0.000 2.364 61 C HA 0.391 4.852 4.460 0.001 0.000 0.356 61 C C 0.584 175.588 174.990 0.024 0.000 1.201 61 C CA -1.264 57.726 59.018 -0.046 0.000 2.227 61 C CB 0.169 27.800 27.740 -0.181 0.000 2.387 61 C HN 0.554 nan 8.230 nan 0.000 0.546 62 W N 2.012 123.360 121.300 0.081 0.000 2.237 62 W HA 0.536 5.197 4.660 0.001 0.000 0.335 62 W C -0.619 175.972 176.519 0.121 0.000 1.230 62 W CA -0.339 57.076 57.345 0.117 0.000 1.253 62 W CB 0.243 29.864 29.460 0.268 0.000 1.129 62 W HN 0.438 nan 8.180 nan 0.000 0.590 63 Q N 1.638 121.672 119.800 0.389 0.000 2.387 63 Q HA 0.270 4.610 4.340 0.001 0.000 0.273 63 Q C -1.690 174.631 176.000 0.536 0.000 1.089 63 Q CA -2.278 53.663 55.803 0.229 0.000 0.824 63 Q CB 1.782 30.571 28.738 0.084 0.000 1.367 63 Q HN 0.100 nan 8.270 nan 0.000 0.443 64 P HA -0.246 nan 4.420 nan 0.000 0.218 64 P C 1.113 178.628 177.300 0.358 0.000 1.154 64 P CA 1.622 65.021 63.100 0.499 0.000 0.872 64 P CB 0.455 32.338 31.700 0.304 0.000 0.790 65 Q N -0.292 119.637 119.800 0.215 0.000 2.368 65 Q HA -0.185 4.156 4.340 0.001 0.000 0.210 65 Q C 1.320 177.361 176.000 0.068 0.000 0.982 65 Q CA 1.524 57.407 55.803 0.132 0.000 0.884 65 Q CB -1.128 27.657 28.738 0.077 0.000 0.933 65 Q HN 0.231 nan 8.270 nan 0.000 0.460 66 D N -1.208 119.207 120.400 0.024 0.000 2.310 66 D HA -0.103 4.538 4.640 0.001 0.000 0.212 66 D C 0.138 176.091 176.300 -0.578 0.000 0.965 66 D CA 0.824 54.643 54.000 -0.303 0.000 0.879 66 D CB 0.090 40.620 40.800 -0.450 0.000 0.921 66 D HN 0.364 nan 8.370 nan 0.000 0.510 67 F N -0.294 119.698 119.950 0.069 0.000 2.724 67 F HA 0.313 4.840 4.527 0.001 0.000 0.310 67 F C 0.531 176.374 175.800 0.072 0.000 1.107 67 F CA -0.254 57.760 58.000 0.024 0.000 1.218 67 F CB 0.534 39.496 39.000 -0.062 0.000 1.042 67 F HN -0.281 nan 8.300 nan 0.000 0.540 68 L N 0.081 121.436 121.223 0.219 0.000 2.323 68 L HA 0.573 4.914 4.340 0.001 0.000 0.265 68 L C -2.334 174.649 176.870 0.188 0.000 1.012 68 L CA -2.285 52.688 54.840 0.222 0.000 0.820 68 L CB 1.513 43.713 42.059 0.234 0.000 1.334 68 L HN -0.291 nan 8.230 nan 0.000 0.427 69 P HA -0.047 nan 4.420 nan 0.000 0.265 69 P C -1.163 176.328 177.300 0.318 0.000 1.187 69 P CA 0.022 63.268 63.100 0.243 0.000 0.766 69 P CB 0.364 32.188 31.700 0.207 0.000 0.820 70 D N 4.082 124.648 120.400 0.277 0.000 2.339 70 D HA 0.081 4.722 4.640 0.001 0.000 0.241 70 D C -1.414 174.956 176.300 0.116 0.000 1.183 70 D CA -2.301 51.796 54.000 0.163 0.000 0.859 70 D CB 0.644 41.501 40.800 0.095 0.000 1.067 70 D HN 0.187 nan 8.370 nan 0.000 0.484 71 P HA -0.029 nan 4.420 nan 0.000 0.226 71 P C 0.415 177.460 177.300 -0.425 0.000 1.153 71 P CA 0.370 62.984 63.100 -0.809 0.000 0.777 71 P CB 0.348 31.649 31.700 -0.666 0.000 0.794 72 A N -0.871 121.841 122.820 -0.179 0.000 2.577 72 A HA 0.359 4.679 4.320 0.001 0.000 0.280 72 A C 0.781 178.343 177.584 -0.038 0.000 1.331 72 A CA -0.110 51.865 52.037 -0.103 0.000 0.935 72 A CB -0.358 18.599 19.000 -0.073 0.000 1.082 72 A HN 0.195 nan 8.150 nan 0.000 0.525 73 S N -1.090 114.610 115.700 -0.001 0.000 2.566 73 S HA 0.406 4.877 4.470 0.001 0.000 0.298 73 S C 0.001 174.652 174.600 0.085 0.000 1.083 73 S CA -0.512 57.716 58.200 0.048 0.000 0.978 73 S CB 1.148 64.392 63.200 0.073 0.000 1.073 73 S HN 0.248 nan 8.310 nan 0.000 0.491 74 D N 2.819 123.259 120.400 0.067 0.000 2.310 74 D HA 0.071 4.711 4.640 0.001 0.000 0.212 74 D C 1.573 177.929 176.300 0.094 0.000 0.965 74 D CA 0.975 55.019 54.000 0.072 0.000 0.879 74 D CB -0.278 40.549 40.800 0.045 0.000 0.921 74 D HN 0.693 nan 8.370 nan 0.000 0.510 75 G N -0.503 108.357 108.800 0.099 0.000 3.233 75 G HA2 -0.091 3.869 3.960 0.001 0.000 0.227 75 G HA3 -0.091 3.869 3.960 0.001 0.000 0.227 75 G C 1.015 175.994 174.900 0.130 0.000 1.175 75 G CA -0.415 44.739 45.100 0.089 0.000 0.781 75 G HN 0.085 nan 8.290 nan 0.000 0.542 76 F N 2.288 122.249 119.950 0.018 0.000 2.043 76 F HA -0.156 4.372 4.527 0.001 0.000 0.297 76 F C 2.024 177.839 175.800 0.024 0.000 1.121 76 F CA 1.926 59.940 58.000 0.024 0.000 1.199 76 F CB -0.179 38.836 39.000 0.025 0.000 0.968 76 F HN 0.141 nan 8.300 nan 0.000 0.478 77 D N 0.282 120.631 120.400 -0.086 0.000 2.106 77 D HA -0.263 4.378 4.640 0.001 0.000 0.191 77 D C 2.191 178.392 176.300 -0.165 0.000 0.997 77 D CA 2.076 55.961 54.000 -0.191 0.000 0.834 77 D CB -0.780 40.000 40.800 -0.035 0.000 0.956 77 D HN 0.708 nan 8.370 nan 0.000 0.448 78 E N 0.591 120.746 120.200 -0.074 0.000 2.153 78 E HA -0.209 4.142 4.350 0.001 0.000 0.194 78 E C 1.958 178.517 176.600 -0.067 0.000 0.988 78 E CA 0.876 57.242 56.400 -0.056 0.000 0.811 78 E CB -0.323 29.365 29.700 -0.019 0.000 0.746 78 E HN 0.323 nan 8.360 nan 0.000 0.466 79 Q N 0.764 120.518 119.800 -0.076 0.000 2.046 79 Q HA -0.100 4.240 4.340 0.001 0.000 0.200 79 Q C 2.423 178.361 176.000 -0.103 0.000 0.975 79 Q CA 1.752 57.523 55.803 -0.054 0.000 0.836 79 Q CB 0.045 28.782 28.738 -0.001 0.000 0.896 79 Q HN 0.197 nan 8.270 nan 0.000 0.428 80 V N 0.802 120.568 119.914 -0.246 0.000 2.358 80 V HA -0.269 3.851 4.120 0.001 0.000 0.246 80 V C 2.297 178.295 176.094 -0.160 0.000 1.047 80 V CA 1.958 64.103 62.300 -0.259 0.000 1.035 80 V CB -0.560 30.976 31.823 -0.479 0.000 0.658 80 V HN 0.318 nan 8.190 nan 0.000 0.452 81 R N 0.021 120.434 120.500 -0.144 0.000 2.081 81 R HA -0.181 4.160 4.340 0.001 0.000 0.235 81 R C 2.306 178.571 176.300 -0.057 0.000 1.131 81 R CA 1.866 57.910 56.100 -0.093 0.000 0.960 81 R CB -0.196 30.057 30.300 -0.078 0.000 0.856 81 R HN 0.580 nan 8.270 nan 0.000 0.436 82 E N 0.618 120.793 120.200 -0.043 0.000 2.047 82 E HA -0.218 4.133 4.350 0.001 0.000 0.191 82 E C 2.114 178.718 176.600 0.007 0.000 0.987 82 E CA 1.246 57.638 56.400 -0.013 0.000 0.799 82 E CB -0.172 29.527 29.700 -0.003 0.000 0.752 82 E HN 0.359 nan 8.360 nan 0.000 0.449 83 L N 1.122 122.352 121.223 0.011 0.000 2.043 83 L HA -0.247 4.093 4.340 0.001 0.000 0.212 83 L C 2.411 179.301 176.870 0.033 0.000 1.075 83 L CA 1.538 56.412 54.840 0.057 0.000 0.752 83 L CB -0.044 42.048 42.059 0.054 0.000 0.891 83 L HN 0.028 nan 8.230 nan 0.000 0.432 84 R N -0.570 119.914 120.500 -0.026 0.000 2.115 84 R HA -0.112 4.229 4.340 0.001 0.000 0.226 84 R C 2.083 178.371 176.300 -0.019 0.000 1.100 84 R CA 1.338 57.411 56.100 -0.046 0.000 0.980 84 R CB -0.242 30.006 30.300 -0.086 0.000 0.875 84 R HN 0.520 nan 8.270 nan 0.000 0.445 85 E N 0.706 120.900 120.200 -0.010 0.000 2.047 85 E HA -0.125 4.226 4.350 0.001 0.000 0.191 85 E C 2.077 178.688 176.600 0.019 0.000 0.987 85 E CA 0.886 57.284 56.400 -0.003 0.000 0.799 85 E CB 0.068 29.764 29.700 -0.007 0.000 0.752 85 E HN 0.255 nan 8.360 nan 0.000 0.449 86 R N 0.529 121.051 120.500 0.037 0.000 2.091 86 R HA -0.116 4.225 4.340 0.001 0.000 0.238 86 R C 2.342 178.693 176.300 0.085 0.000 1.136 86 R CA 1.145 57.277 56.100 0.053 0.000 0.959 86 R CB -0.358 29.981 30.300 0.066 0.000 0.856 86 R HN 0.097 nan 8.270 nan 0.000 0.437 87 A N 1.410 124.308 122.820 0.129 0.000 2.070 87 A HA -0.178 4.142 4.320 0.001 0.000 0.220 87 A C 1.800 179.483 177.584 0.165 0.000 1.159 87 A CA 1.310 53.486 52.037 0.230 0.000 0.656 87 A CB -0.227 18.893 19.000 0.201 0.000 0.800 87 A HN 0.229 nan 8.150 nan 0.000 0.453 88 K N -0.381 120.057 120.400 0.064 0.000 2.217 88 K HA -0.071 4.249 4.320 0.001 0.000 0.202 88 K C 1.504 178.125 176.600 0.035 0.000 1.051 88 K CA 1.232 57.538 56.287 0.030 0.000 0.952 88 K CB -0.054 32.446 32.500 -0.000 0.000 0.736 88 K HN 0.608 nan 8.250 nan 0.000 0.453 89 E N 0.515 120.733 120.200 0.030 0.000 2.427 89 E HA -0.012 4.339 4.350 0.001 0.000 0.196 89 E C 0.003 176.564 176.600 -0.066 0.000 1.028 89 E CA 0.313 56.711 56.400 -0.004 0.000 0.864 89 E CB 0.142 29.843 29.700 0.003 0.000 0.813 89 E HN 0.269 nan 8.360 nan 0.000 0.514 90 I N 3.660 124.219 120.570 -0.020 0.000 2.304 90 I HA 0.179 4.349 4.170 0.001 0.000 0.291 90 I C -2.052 174.095 176.117 0.049 0.000 1.018 90 I CA -2.478 58.729 61.300 -0.154 0.000 1.260 90 I CB 0.865 38.762 38.000 -0.171 0.000 1.390 90 I HN -0.211 nan 8.210 nan 0.000 0.475 91 P HA 0.033 nan 4.420 nan 0.000 0.271 91 P C -0.230 177.226 177.300 0.260 0.000 1.218 91 P CA -0.131 63.006 63.100 0.061 0.000 0.780 91 P CB 1.231 32.914 31.700 -0.028 0.000 0.901 92 D N 1.160 121.708 120.400 0.247 0.000 2.190 92 D HA -0.179 4.461 4.640 0.001 0.000 0.200 92 D C 1.363 177.811 176.300 0.247 0.000 0.992 92 D CA 1.319 55.490 54.000 0.285 0.000 0.854 92 D CB -0.302 40.607 40.800 0.181 0.000 0.936 92 D HN 0.461 nan 8.370 nan 0.000 0.462 93 D N -0.240 120.264 120.400 0.174 0.000 2.106 93 D HA -0.212 4.429 4.640 0.001 0.000 0.191 93 D C 2.005 178.381 176.300 0.127 0.000 0.997 93 D CA 0.906 54.978 54.000 0.119 0.000 0.834 93 D CB -0.420 40.447 40.800 0.111 0.000 0.956 93 D HN 0.313 nan 8.370 nan 0.000 0.448 94 Y N 0.722 121.041 120.300 0.032 0.000 2.181 94 Y HA -0.244 4.306 4.550 0.001 0.000 0.288 94 Y C 2.216 178.070 175.900 -0.076 0.000 1.146 94 Y CA 1.351 59.427 58.100 -0.040 0.000 1.164 94 Y CB -0.550 37.834 38.460 -0.127 0.000 0.982 94 Y HN -0.168 nan 8.280 nan 0.000 0.515 95 F N -0.956 119.158 119.950 0.273 0.000 2.171 95 F HA -0.229 4.299 4.527 0.001 0.000 0.300 95 F C 2.383 178.243 175.800 0.099 0.000 1.090 95 F CA 1.560 59.680 58.000 0.200 0.000 1.293 95 F CB -0.890 38.222 39.000 0.186 0.000 1.013 95 F HN -0.117 nan 8.300 nan 0.000 0.486 96 V N -0.854 119.195 119.914 0.225 0.000 2.407 96 V HA -0.260 3.861 4.120 0.001 0.000 0.248 96 V C 2.214 178.453 176.094 0.241 0.000 1.055 96 V CA 1.515 63.923 62.300 0.181 0.000 1.049 96 V CB -0.684 31.017 31.823 -0.204 0.000 0.662 96 V HN 0.161 nan 8.190 nan 0.000 0.455 97 V N -0.626 119.363 119.914 0.126 0.000 2.323 97 V HA -0.188 3.933 4.120 0.001 0.000 0.244 97 V C 2.332 178.466 176.094 0.066 0.000 1.041 97 V CA 1.681 64.095 62.300 0.190 0.000 1.025 97 V CB -0.565 31.220 31.823 -0.063 0.000 0.656 97 V HN 0.460 nan 8.190 nan 0.000 0.451 98 L N 0.107 121.242 121.223 -0.146 0.000 2.042 98 L HA -0.142 4.198 4.340 0.001 0.000 0.210 98 L C 2.358 179.201 176.870 -0.045 0.000 1.076 98 L CA 1.842 56.605 54.840 -0.129 0.000 0.749 98 L CB -0.506 41.464 42.059 -0.148 0.000 0.893 98 L HN 0.139 nan 8.230 nan 0.000 0.432 99 V N -0.421 119.453 119.914 -0.066 0.000 2.343 99 V HA -0.199 3.922 4.120 0.001 0.000 0.247 99 V C 2.577 178.331 176.094 -0.565 0.000 1.051 99 V CA 1.738 63.862 62.300 -0.294 0.000 1.036 99 V CB -1.529 30.056 31.823 -0.397 0.000 0.654 99 V HN 0.612 nan 8.190 nan 0.000 0.451 100 G N -0.389 108.061 108.800 -0.583 0.000 2.418 100 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 100 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 100 G C 1.250 175.904 174.900 -0.410 0.000 1.158 100 G CA 1.019 45.541 45.100 -0.964 0.000 0.771 100 G HN 0.492 nan 8.290 nan 0.000 0.545 101 D N 0.055 120.405 120.400 -0.083 0.000 2.117 101 D HA -0.104 4.537 4.640 0.001 0.000 0.197 101 D C 2.347 178.682 176.300 0.058 0.000 0.987 101 D CA 0.610 54.639 54.000 0.049 0.000 0.829 101 D CB -0.305 40.529 40.800 0.057 0.000 0.961 101 D HN 0.190 nan 8.370 nan 0.000 0.460 102 M N 0.595 120.193 119.600 -0.004 0.000 2.117 102 M HA -0.137 4.344 4.480 0.001 0.000 0.262 102 M C 2.068 178.355 176.300 -0.022 0.000 1.065 102 M CA 1.194 56.503 55.300 0.014 0.000 1.114 102 M CB -0.403 32.191 32.600 -0.011 0.000 1.361 102 M HN -0.026 nan 8.290 nan 0.000 0.408 103 I N -0.098 120.387 120.570 -0.141 0.000 2.226 103 I HA -0.300 3.871 4.170 0.001 0.000 0.245 103 I C 2.112 178.240 176.117 0.019 0.000 1.100 103 I CA 1.647 62.875 61.300 -0.119 0.000 1.374 103 I CB -0.769 37.078 38.000 -0.255 0.000 1.057 103 I HN 0.315 nan 8.210 nan 0.000 0.413 104 T N 0.160 114.756 114.554 0.070 0.000 2.708 104 T HA -0.154 4.197 4.350 0.001 0.000 0.266 104 T C 1.809 176.700 174.700 0.319 0.000 1.037 104 T CA 1.159 63.392 62.100 0.221 0.000 1.146 104 T CB -0.195 68.807 68.868 0.223 0.000 0.865 104 T HN 0.324 nan 8.240 nan 0.000 0.435 105 E N 1.184 121.534 120.200 0.249 0.000 2.077 105 E HA -0.122 4.229 4.350 0.001 0.000 0.193 105 E C 2.295 178.992 176.600 0.162 0.000 0.989 105 E CA 0.846 57.405 56.400 0.266 0.000 0.800 105 E CB -0.191 29.654 29.700 0.241 0.000 0.746 105 E HN 0.515 nan 8.360 nan 0.000 0.452 106 E N 0.311 120.561 120.200 0.085 0.000 2.338 106 E HA -0.085 4.265 4.350 0.001 0.000 0.197 106 E C 1.369 177.939 176.600 -0.051 0.000 1.007 106 E CA 0.492 56.899 56.400 0.013 0.000 0.849 106 E CB -0.030 29.668 29.700 -0.002 0.000 0.774 106 E HN 0.121 nan 8.360 nan 0.000 0.506 107 A N 1.040 123.815 122.820 -0.074 0.000 2.310 107 A HA 0.037 4.357 4.320 0.001 0.000 0.230 107 A C 1.853 179.031 177.584 -0.676 0.000 1.294 107 A CA -0.103 51.779 52.037 -0.259 0.000 0.898 107 A CB -0.501 18.407 19.000 -0.153 0.000 0.917 107 A HN 0.164 nan 8.150 nan 0.000 0.491 108 L N 0.792 121.753 121.223 -0.436 0.000 2.034 108 L HA -0.152 4.188 4.340 0.001 0.000 0.217 108 L C -0.734 175.971 176.870 -0.275 0.000 1.077 108 L CA 2.793 57.423 54.840 -0.350 0.000 0.769 108 L CB -1.213 40.777 42.059 -0.115 0.000 0.890 108 L HN 0.208 nan 8.230 nan 0.000 0.435 109 P HA -0.172 nan 4.420 nan 0.000 0.216 109 P C 1.631 178.882 177.300 -0.081 0.000 1.154 109 P CA 2.246 65.290 63.100 -0.093 0.000 0.865 109 P CB -0.238 31.413 31.700 -0.083 0.000 0.789 110 T N -1.716 112.719 114.554 -0.198 0.000 2.759 110 T HA -0.183 4.168 4.350 0.001 0.000 0.269 110 T C 1.373 176.132 174.700 0.099 0.000 1.042 110 T CA 1.392 63.431 62.100 -0.102 0.000 1.140 110 T CB -0.881 67.887 68.868 -0.167 0.000 0.864 110 T HN 0.082 nan 8.240 nan 0.000 0.455 111 Y N 1.277 121.681 120.300 0.172 0.000 2.314 111 Y HA 0.063 4.614 4.550 0.001 0.000 0.293 111 Y C 2.594 178.647 175.900 0.255 0.000 1.129 111 Y CA -0.155 58.099 58.100 0.256 0.000 1.201 111 Y CB -1.029 37.684 38.460 0.422 0.000 0.999 111 Y HN 0.277 nan 8.280 nan 0.000 0.541 112 Q N -0.233 119.783 119.800 0.360 0.000 2.172 112 Q HA -0.132 4.209 4.340 0.001 0.000 0.200 112 Q C 1.811 177.909 176.000 0.163 0.000 0.964 112 Q CA 1.752 57.726 55.803 0.284 0.000 0.855 112 Q CB 0.000 28.865 28.738 0.211 0.000 0.918 112 Q HN 0.395 nan 8.270 nan 0.000 0.444 113 T N 0.851 115.477 114.554 0.121 0.000 2.708 113 T HA -0.133 4.218 4.350 0.001 0.000 0.266 113 T C 1.750 176.481 174.700 0.051 0.000 1.037 113 T CA 1.513 63.654 62.100 0.068 0.000 1.146 113 T CB -0.123 68.771 68.868 0.043 0.000 0.865 113 T HN 0.324 nan 8.240 nan 0.000 0.435 114 M N 0.431 120.078 119.600 0.080 0.000 2.149 114 M HA -0.026 4.454 4.480 0.001 0.000 0.261 114 M C 2.146 178.427 176.300 -0.031 0.000 1.064 114 M CA 1.458 56.770 55.300 0.020 0.000 1.102 114 M CB -0.543 32.094 32.600 0.061 0.000 1.369 114 M HN 0.214 nan 8.290 nan 0.000 0.408 115 L N -0.246 120.985 121.223 0.013 0.000 2.109 115 L HA -0.170 4.171 4.340 0.001 0.000 0.207 115 L C 1.685 178.546 176.870 -0.016 0.000 1.086 115 L CA 0.780 55.613 54.840 -0.012 0.000 0.760 115 L CB -0.672 41.425 42.059 0.064 0.000 0.910 115 L HN 0.320 nan 8.230 nan 0.000 0.437 116 N N -0.502 118.211 118.700 0.022 0.000 2.521 116 N HA -0.079 4.661 4.740 0.001 0.000 0.188 116 N C 1.640 177.135 175.510 -0.025 0.000 1.146 116 N CA 1.198 54.259 53.050 0.018 0.000 0.893 116 N CB -0.017 38.499 38.487 0.048 0.000 0.975 116 N HN 0.436 nan 8.380 nan 0.000 0.451 117 T N -2.775 111.739 114.554 -0.067 0.000 3.037 117 T HA 0.182 4.533 4.350 0.001 0.000 0.251 117 T C 0.899 175.509 174.700 -0.149 0.000 1.079 117 T CA -0.148 61.894 62.100 -0.097 0.000 1.067 117 T CB 0.011 68.807 68.868 -0.121 0.000 0.948 117 T HN -0.026 nan 8.240 nan 0.000 0.496 118 L N 3.001 124.102 121.223 -0.204 0.000 2.477 118 L HA 0.146 4.487 4.340 0.001 0.000 0.272 118 L C 1.116 177.828 176.870 -0.264 0.000 1.157 118 L CA -0.469 54.185 54.840 -0.311 0.000 0.889 118 L CB 0.300 42.075 42.059 -0.473 0.000 1.158 118 L HN 0.095 nan 8.230 nan 0.000 0.473 119 D N 3.690 123.954 120.400 -0.227 0.000 2.126 119 D HA -0.181 4.460 4.640 0.001 0.000 0.190 119 D C 1.799 177.982 176.300 -0.194 0.000 1.001 119 D CA 2.025 55.938 54.000 -0.146 0.000 0.841 119 D CB 0.129 40.886 40.800 -0.072 0.000 0.949 119 D HN 0.842 nan 8.370 nan 0.000 0.446 120 G N 0.338 108.916 108.800 -0.369 0.000 2.464 120 G HA2 -0.066 3.894 3.960 0.001 0.000 0.217 120 G HA3 -0.066 3.894 3.960 0.001 0.000 0.217 120 G C 1.724 176.421 174.900 -0.339 0.000 1.138 120 G CA 0.969 45.880 45.100 -0.316 0.000 0.793 120 G HN 0.365 nan 8.290 nan 0.000 0.539 121 V N -0.643 118.980 119.914 -0.485 0.000 3.307 121 V HA 0.287 4.408 4.120 0.001 0.000 0.253 121 V C 1.375 177.467 176.094 -0.002 0.000 1.149 121 V CA 0.217 62.304 62.300 -0.354 0.000 1.112 121 V CB -0.607 30.951 31.823 -0.441 0.000 0.777 121 V HN 0.447 nan 8.190 nan 0.000 0.464 122 R N 1.613 122.086 120.500 -0.045 0.000 2.705 122 R HA -0.066 4.274 4.340 0.001 0.000 0.264 122 R C -0.342 176.014 176.300 0.092 0.000 0.988 122 R CA 0.766 56.883 56.100 0.029 0.000 1.103 122 R CB -0.137 30.158 30.300 -0.007 0.000 0.950 122 R HN 0.395 nan 8.270 nan 0.000 0.427 123 D N 1.292 121.752 120.400 0.100 0.000 2.396 123 D HA 0.047 4.688 4.640 0.001 0.000 0.225 123 D C 0.304 176.649 176.300 0.074 0.000 1.121 123 D CA -0.320 53.744 54.000 0.107 0.000 0.853 123 D CB 1.147 42.016 40.800 0.115 0.000 1.043 123 D HN 0.540 nan 8.370 nan 0.000 0.500 124 E N 1.682 121.924 120.200 0.069 0.000 2.274 124 E HA -0.067 4.283 4.350 0.001 0.000 0.194 124 E C 1.325 177.952 176.600 0.045 0.000 0.996 124 E CA 0.938 57.369 56.400 0.051 0.000 0.840 124 E CB 0.368 30.097 29.700 0.049 0.000 0.772 124 E HN 0.645 nan 8.360 nan 0.000 0.491 125 T N -4.824 109.760 114.554 0.050 0.000 2.964 125 T HA 0.363 4.714 4.350 0.001 0.000 0.250 125 T C 1.520 176.244 174.700 0.040 0.000 0.982 125 T CA 0.595 62.720 62.100 0.041 0.000 0.959 125 T CB 1.055 69.947 68.868 0.040 0.000 1.141 125 T HN 0.178 nan 8.240 nan 0.000 0.494 126 G N 1.027 109.856 108.800 0.049 0.000 2.184 126 G HA2 0.073 4.033 3.960 0.001 0.000 0.206 126 G HA3 0.073 4.033 3.960 0.001 0.000 0.206 126 G C 0.625 175.553 174.900 0.046 0.000 0.995 126 G CA 0.011 45.139 45.100 0.047 0.000 0.651 126 G HN 1.411 nan 8.290 nan 0.000 0.511 127 A N -0.388 122.461 122.820 0.049 0.000 2.716 127 A HA 0.732 5.053 4.320 0.001 0.000 0.252 127 A C 0.823 178.439 177.584 0.054 0.000 1.144 127 A CA 1.607 53.671 52.037 0.045 0.000 0.995 127 A CB -0.006 19.013 19.000 0.033 0.000 1.252 127 A HN 1.667 nan 8.150 nan 0.000 0.593 128 S N 1.310 117.050 115.700 0.066 0.000 2.573 128 S HA 0.159 4.629 4.470 0.001 0.000 0.297 128 S C -1.578 173.070 174.600 0.080 0.000 1.280 128 S CA -0.089 58.157 58.200 0.076 0.000 1.061 128 S CB 0.548 63.806 63.200 0.095 0.000 0.812 128 S HN 0.243 nan 8.310 nan 0.000 0.500 129 P HA 0.108 nan 4.420 nan 0.000 0.249 129 P C 0.131 177.472 177.300 0.069 0.000 1.241 129 P CA 0.087 63.223 63.100 0.059 0.000 0.781 129 P CB -0.235 31.491 31.700 0.045 0.000 1.088 130 T N -3.806 110.810 114.554 0.104 0.000 2.918 130 T HA 0.147 4.498 4.350 0.001 0.000 0.302 130 T C 1.379 176.136 174.700 0.094 0.000 1.045 130 T CA -0.211 61.964 62.100 0.124 0.000 1.114 130 T CB 0.755 69.757 68.868 0.223 0.000 0.965 130 T HN -0.161 nan 8.240 nan 0.000 0.540 131 S N 1.553 117.239 115.700 -0.024 0.000 2.387 131 S HA -0.112 4.359 4.470 0.001 0.000 0.230 131 S C 1.427 175.990 174.600 -0.062 0.000 1.035 131 S CA 1.480 59.594 58.200 -0.143 0.000 1.014 131 S CB -0.582 62.389 63.200 -0.382 0.000 0.836 131 S HN 0.907 nan 8.310 nan 0.000 0.466 132 W N 1.605 123.012 121.300 0.178 0.000 2.381 132 W HA 0.056 4.717 4.660 0.001 0.000 0.301 132 W C 2.762 179.441 176.519 0.268 0.000 1.205 132 W CA 0.482 57.968 57.345 0.236 0.000 1.285 132 W CB -0.562 29.034 29.460 0.228 0.000 1.133 132 W HN 0.257 nan 8.180 nan 0.000 0.521 133 A N 0.441 123.497 122.820 0.394 0.000 1.898 133 A HA -0.135 4.186 4.320 0.001 0.000 0.216 133 A C 1.862 179.585 177.584 0.232 0.000 1.181 133 A CA 1.419 53.623 52.037 0.278 0.000 0.620 133 A CB -0.918 18.202 19.000 0.200 0.000 0.819 133 A HN 0.281 nan 8.150 nan 0.000 0.442 134 I N -1.285 119.404 120.570 0.198 0.000 2.264 134 I HA -0.280 3.890 4.170 0.001 0.000 0.248 134 I C 2.532 178.768 176.117 0.198 0.000 1.111 134 I CA 1.428 62.819 61.300 0.150 0.000 1.382 134 I CB -0.292 37.769 38.000 0.103 0.000 1.060 134 I HN 0.766 nan 8.210 nan 0.000 0.418 135 W N 1.887 123.245 121.300 0.097 0.000 2.379 135 W HA -0.215 4.446 4.660 0.001 0.000 0.307 135 W C 2.312 178.958 176.519 0.211 0.000 1.200 135 W CA 1.930 59.347 57.345 0.121 0.000 1.297 135 W CB -0.579 28.938 29.460 0.095 0.000 1.140 135 W HN 0.066 nan 8.180 nan 0.000 0.507 136 T N 1.526 116.257 114.554 0.295 0.000 2.635 136 T HA -0.261 4.090 4.350 0.001 0.000 0.267 136 T C 1.900 176.691 174.700 0.152 0.000 1.040 136 T CA 2.396 64.627 62.100 0.219 0.000 1.156 136 T CB -0.401 68.634 68.868 0.278 0.000 0.863 136 T HN 0.176 nan 8.240 nan 0.000 0.430 137 R N 0.624 121.192 120.500 0.113 0.000 2.066 137 R HA 0.063 4.404 4.340 0.001 0.000 0.232 137 R C 2.833 179.126 176.300 -0.012 0.000 1.131 137 R CA 1.267 57.403 56.100 0.061 0.000 0.955 137 R CB -0.466 29.867 30.300 0.054 0.000 0.851 137 R HN 0.368 nan 8.270 nan 0.000 0.432 138 A N 0.211 123.004 122.820 -0.046 0.000 1.930 138 A HA -0.198 4.123 4.320 0.001 0.000 0.217 138 A C 1.887 179.339 177.584 -0.220 0.000 1.175 138 A CA 1.143 53.112 52.037 -0.114 0.000 0.627 138 A CB -0.782 18.169 19.000 -0.083 0.000 0.815 138 A HN 0.629 nan 8.150 nan 0.000 0.443 139 W N 1.155 122.112 121.300 -0.571 0.000 2.355 139 W HA -0.148 4.513 4.660 0.001 0.000 0.309 139 W C 2.108 178.377 176.519 -0.416 0.000 1.206 139 W CA 2.444 59.347 57.345 -0.736 0.000 1.284 139 W CB -0.534 28.229 29.460 -1.162 0.000 1.145 139 W HN 0.245 nan 8.180 nan 0.000 0.502 140 T N 0.965 115.417 114.554 -0.169 0.000 2.746 140 T HA -0.224 4.127 4.350 0.001 0.000 0.267 140 T C 1.992 176.476 174.700 -0.359 0.000 1.039 140 T CA 2.159 64.084 62.100 -0.292 0.000 1.142 140 T CB -1.044 67.847 68.868 0.039 0.000 0.866 140 T HN 0.285 nan 8.240 nan 0.000 0.444 141 A N 1.700 124.371 122.820 -0.248 0.000 1.917 141 A HA -0.209 4.111 4.320 0.001 0.000 0.219 141 A C 2.220 179.617 177.584 -0.311 0.000 1.182 141 A CA 1.868 53.770 52.037 -0.226 0.000 0.633 141 A CB -0.600 18.303 19.000 -0.163 0.000 0.819 141 A HN 0.596 nan 8.150 nan 0.000 0.448 142 E N -0.617 119.353 120.200 -0.383 0.000 2.072 142 E HA -0.158 4.193 4.350 0.001 0.000 0.191 142 E C 1.922 178.164 176.600 -0.597 0.000 0.985 142 E CA 1.002 57.154 56.400 -0.414 0.000 0.801 142 E CB -0.145 29.386 29.700 -0.282 0.000 0.750 142 E HN 0.552 nan 8.360 nan 0.000 0.452 143 E N 0.845 120.569 120.200 -0.793 0.000 2.204 143 E HA -0.167 4.183 4.350 0.001 0.000 0.195 143 E C 1.708 177.995 176.600 -0.522 0.000 0.990 143 E CA 0.594 56.447 56.400 -0.911 0.000 0.821 143 E CB -0.275 28.835 29.700 -0.982 0.000 0.750 143 E HN 0.171 nan 8.360 nan 0.000 0.477 144 N N 1.402 119.883 118.700 -0.364 0.000 2.223 144 N HA -0.151 4.590 4.740 0.001 0.000 0.185 144 N C 1.599 177.046 175.510 -0.105 0.000 1.016 144 N CA 1.015 53.951 53.050 -0.190 0.000 0.863 144 N CB 0.076 38.463 38.487 -0.167 0.000 0.983 144 N HN 0.110 nan 8.380 nan 0.000 0.429 145 R N -1.132 119.281 120.500 -0.145 0.000 2.148 145 R HA -0.040 4.300 4.340 0.001 0.000 0.227 145 R C 1.673 178.131 176.300 0.264 0.000 1.103 145 R CA 1.078 57.157 56.100 -0.035 0.000 0.983 145 R CB -0.649 29.430 30.300 -0.370 0.000 0.874 145 R HN 0.605 nan 8.270 nan 0.000 0.451 146 H N 0.056 119.175 119.070 0.082 0.000 2.353 146 H HA -0.040 4.517 4.556 0.001 0.000 0.300 146 H C 2.363 177.748 175.328 0.095 0.000 1.090 146 H CA 0.720 56.852 56.048 0.138 0.000 1.327 146 H CB 0.033 29.846 29.762 0.084 0.000 1.383 146 H HN 0.386 nan 8.280 nan 0.000 0.508 147 G N 0.666 109.585 108.800 0.198 0.000 2.394 147 G HA2 -0.222 3.738 3.960 0.001 0.000 0.215 147 G HA3 -0.222 3.738 3.960 0.001 0.000 0.215 147 G C 1.092 176.057 174.900 0.109 0.000 1.165 147 G CA 0.887 46.062 45.100 0.124 0.000 0.784 147 G HN 0.279 nan 8.290 nan 0.000 0.535 148 D N 0.140 120.603 120.400 0.104 0.000 2.092 148 D HA -0.118 4.522 4.640 0.001 0.000 0.193 148 D C 2.346 178.735 176.300 0.147 0.000 0.994 148 D CA 0.671 54.731 54.000 0.100 0.000 0.828 148 D CB -0.394 40.456 40.800 0.084 0.000 0.963 148 D HN 0.205 nan 8.370 nan 0.000 0.450 149 L N 0.414 121.759 121.223 0.203 0.000 2.017 149 L HA -0.095 4.246 4.340 0.001 0.000 0.208 149 L C 2.071 179.054 176.870 0.188 0.000 1.073 149 L CA 1.531 56.503 54.840 0.220 0.000 0.745 149 L CB -0.651 41.560 42.059 0.254 0.000 0.894 149 L HN 0.071 nan 8.230 nan 0.000 0.432 150 L N -0.231 121.081 121.223 0.148 0.000 2.141 150 L HA -0.186 4.155 4.340 0.001 0.000 0.209 150 L C 2.470 179.462 176.870 0.203 0.000 1.094 150 L CA 1.201 56.139 54.840 0.163 0.000 0.763 150 L CB -0.770 41.353 42.059 0.107 0.000 0.908 150 L HN 0.500 nan 8.230 nan 0.000 0.437 151 N N 0.893 119.684 118.700 0.152 0.000 2.062 151 N HA -0.203 4.537 4.740 0.001 0.000 0.191 151 N C 1.824 177.433 175.510 0.165 0.000 1.042 151 N CA 1.582 54.707 53.050 0.124 0.000 0.845 151 N CB 0.119 38.648 38.487 0.071 0.000 1.024 151 N HN 0.072 nan 8.380 nan 0.000 0.424 152 K N -0.136 120.365 120.400 0.168 0.000 2.097 152 K HA -0.134 4.187 4.320 0.001 0.000 0.206 152 K C 1.984 178.733 176.600 0.248 0.000 1.049 152 K CA 0.922 57.327 56.287 0.198 0.000 0.933 152 K CB -0.647 31.960 32.500 0.178 0.000 0.717 152 K HN 0.310 nan 8.250 nan 0.000 0.442 153 Y N 0.829 121.229 120.300 0.168 0.000 2.089 153 Y HA -0.190 4.361 4.550 0.001 0.000 0.282 153 Y C 1.548 177.555 175.900 0.179 0.000 1.139 153 Y CA 1.636 59.831 58.100 0.160 0.000 1.123 153 Y CB -0.298 38.237 38.460 0.126 0.000 0.980 153 Y HN -0.063 nan 8.280 nan 0.000 0.493 154 L N -0.837 120.429 121.223 0.071 0.000 2.127 154 L HA -0.253 4.088 4.340 0.001 0.000 0.211 154 L C 2.351 179.198 176.870 -0.038 0.000 1.089 154 L CA 1.725 56.582 54.840 0.028 0.000 0.757 154 L CB -0.843 41.323 42.059 0.177 0.000 0.899 154 L HN 0.381 nan 8.230 nan 0.000 0.434 155 Y N 0.759 121.023 120.300 -0.060 0.000 2.145 155 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 155 Y C 2.299 178.155 175.900 -0.074 0.000 1.145 155 Y CA 1.562 59.637 58.100 -0.041 0.000 1.148 155 Y CB -0.200 38.261 38.460 0.001 0.000 0.981 155 Y HN -0.015 nan 8.280 nan 0.000 0.507 156 L N 0.015 121.152 121.223 -0.144 0.000 2.201 156 L HA -0.167 4.173 4.340 0.001 0.000 0.212 156 L C 2.710 179.404 176.870 -0.294 0.000 1.105 156 L CA 1.275 55.977 54.840 -0.229 0.000 0.775 156 L CB -0.848 41.172 42.059 -0.065 0.000 0.913 156 L HN 0.380 nan 8.230 nan 0.000 0.440 157 S N 0.053 115.534 115.700 -0.364 0.000 2.400 157 S HA -0.149 4.322 4.470 0.001 0.000 0.232 157 S C 1.817 176.266 174.600 -0.251 0.000 1.025 157 S CA 0.976 58.984 58.200 -0.320 0.000 0.993 157 S CB -0.679 62.313 63.200 -0.346 0.000 0.808 157 S HN 0.565 nan 8.310 nan 0.000 0.478 158 G N 1.311 109.958 108.800 -0.254 0.000 2.168 158 G HA2 -0.274 3.686 3.960 0.001 0.000 0.263 158 G HA3 -0.274 3.686 3.960 0.001 0.000 0.263 158 G C 0.900 175.713 174.900 -0.145 0.000 0.977 158 G CA 0.447 45.435 45.100 -0.187 0.000 0.659 158 G HN 0.505 nan 8.290 nan 0.000 0.533 159 R N -0.476 119.860 120.500 -0.275 0.000 2.312 159 R HA 0.326 4.667 4.340 0.001 0.000 0.205 159 R C 1.183 177.350 176.300 -0.222 0.000 0.904 159 R CA 1.182 57.055 56.100 -0.379 0.000 1.052 159 R CB 0.205 29.885 30.300 -1.033 0.000 1.014 159 R HN 0.992 nan 8.270 nan 0.000 0.503 160 V N -2.328 117.508 119.914 -0.129 0.000 3.126 160 V HA 0.461 4.582 4.120 0.001 0.000 0.314 160 V C -0.777 175.146 176.094 -0.286 0.000 1.138 160 V CA -1.270 60.940 62.300 -0.149 0.000 1.034 160 V CB 2.680 34.449 31.823 -0.090 0.000 1.075 160 V HN -0.215 nan 8.190 nan 0.000 0.442 161 D N 2.387 122.398 120.400 -0.649 0.000 2.456 161 D HA 0.326 4.967 4.640 0.001 0.000 0.219 161 D C 0.992 177.159 176.300 -0.221 0.000 1.126 161 D CA -0.435 53.121 54.000 -0.739 0.000 0.890 161 D CB 1.223 41.392 40.800 -1.050 0.000 1.025 161 D HN 0.514 nan 8.370 nan 0.000 0.511 162 M N 2.473 122.032 119.600 -0.067 0.000 2.279 162 M HA -0.093 4.388 4.480 0.001 0.000 0.264 162 M C 1.912 178.221 176.300 0.015 0.000 1.062 162 M CA 0.923 56.229 55.300 0.011 0.000 1.099 162 M CB -0.630 32.044 32.600 0.122 0.000 1.394 162 M HN 0.422 nan 8.290 nan 0.000 0.426 163 R N 0.003 120.516 120.500 0.022 0.000 2.075 163 R HA -0.141 4.199 4.340 0.001 0.000 0.232 163 R C 2.189 178.507 176.300 0.029 0.000 1.126 163 R CA 1.167 57.286 56.100 0.032 0.000 0.963 163 R CB 0.144 30.474 30.300 0.050 0.000 0.858 163 R HN 0.318 nan 8.270 nan 0.000 0.435 164 Q N 0.337 120.155 119.800 0.030 0.000 2.123 164 Q HA -0.081 4.259 4.340 0.001 0.000 0.199 164 Q C 2.180 178.267 176.000 0.145 0.000 0.966 164 Q CA 1.195 57.056 55.803 0.097 0.000 0.845 164 Q CB -0.018 28.791 28.738 0.118 0.000 0.907 164 Q HN 0.451 nan 8.270 nan 0.000 0.439 165 I N 0.736 121.338 120.570 0.054 0.000 2.179 165 I HA -0.266 3.905 4.170 0.001 0.000 0.242 165 I C 1.992 178.090 176.117 -0.031 0.000 1.088 165 I CA 1.222 62.473 61.300 -0.081 0.000 1.357 165 I CB -0.228 37.657 38.000 -0.193 0.000 1.051 165 I HN 0.221 nan 8.210 nan 0.000 0.409 166 E N 0.644 120.838 120.200 -0.011 0.000 2.153 166 E HA -0.265 4.086 4.350 0.001 0.000 0.194 166 E C 2.090 178.687 176.600 -0.006 0.000 0.988 166 E CA 1.025 57.418 56.400 -0.011 0.000 0.811 166 E CB -0.013 29.682 29.700 -0.008 0.000 0.746 166 E HN 0.339 nan 8.360 nan 0.000 0.466 167 K N 0.382 120.792 120.400 0.017 0.000 2.062 167 K HA -0.085 4.235 4.320 0.001 0.000 0.205 167 K C 2.014 178.665 176.600 0.085 0.000 1.051 167 K CA 1.525 57.805 56.287 -0.010 0.000 0.941 167 K CB 0.061 32.579 32.500 0.029 0.000 0.719 167 K HN -0.043 nan 8.250 nan 0.000 0.440 168 T N 1.227 115.906 114.554 0.207 0.000 2.788 168 T HA -0.085 4.265 4.350 0.001 0.000 0.268 168 T C 1.734 176.566 174.700 0.220 0.000 1.044 168 T CA 1.368 63.662 62.100 0.323 0.000 1.139 168 T CB -0.138 68.958 68.868 0.380 0.000 0.867 168 T HN 0.177 nan 8.240 nan 0.000 0.454 169 I N 0.786 121.412 120.570 0.093 0.000 2.252 169 I HA -0.184 3.987 4.170 0.001 0.000 0.245 169 I C 2.855 178.996 176.117 0.041 0.000 1.102 169 I CA 1.249 62.576 61.300 0.046 0.000 1.385 169 I CB -0.349 37.647 38.000 -0.007 0.000 1.064 169 I HN 0.269 nan 8.210 nan 0.000 0.414 170 Q N 0.136 119.935 119.800 -0.001 0.000 2.084 170 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 170 Q C 2.272 178.271 176.000 -0.001 0.000 0.978 170 Q CA 1.839 57.611 55.803 -0.053 0.000 0.844 170 Q CB -0.067 28.581 28.738 -0.150 0.000 0.898 170 Q HN 0.413 nan 8.270 nan 0.000 0.426 171 Y N 0.120 120.462 120.300 0.071 0.000 2.114 171 Y HA -0.261 4.289 4.550 0.001 0.000 0.284 171 Y C 2.097 178.044 175.900 0.078 0.000 1.143 171 Y CA 1.198 59.361 58.100 0.104 0.000 1.135 171 Y CB -0.700 37.871 38.460 0.185 0.000 0.980 171 Y HN 0.209 nan 8.280 nan 0.000 0.499 172 L N 0.244 121.621 121.223 0.256 0.000 1.990 172 L HA -0.248 4.092 4.340 0.001 0.000 0.213 172 L C 2.170 179.086 176.870 0.075 0.000 1.072 172 L CA 1.762 56.687 54.840 0.143 0.000 0.755 172 L CB -1.002 41.130 42.059 0.123 0.000 0.889 172 L HN 0.242 nan 8.230 nan 0.000 0.432 173 I N -0.847 119.750 120.570 0.045 0.000 2.226 173 I HA -0.240 3.931 4.170 0.001 0.000 0.245 173 I C 2.394 178.522 176.117 0.018 0.000 1.100 173 I CA 1.338 62.638 61.300 0.000 0.000 1.374 173 I CB -1.051 36.935 38.000 -0.024 0.000 1.057 173 I HN 0.443 nan 8.210 nan 0.000 0.413 174 G N -0.293 108.535 108.800 0.047 0.000 2.443 174 G HA2 -0.173 3.788 3.960 0.001 0.000 0.219 174 G HA3 -0.173 3.788 3.960 0.001 0.000 0.219 174 G C 1.723 176.656 174.900 0.055 0.000 1.131 174 G CA 0.803 45.934 45.100 0.051 0.000 0.775 174 G HN 0.363 nan 8.290 nan 0.000 0.547 175 S N -0.145 115.594 115.700 0.065 0.000 2.425 175 S HA 0.343 4.814 4.470 0.001 0.000 0.225 175 S C 1.691 176.298 174.600 0.010 0.000 1.024 175 S CA 0.667 58.887 58.200 0.034 0.000 0.951 175 S CB -0.201 63.013 63.200 0.024 0.000 0.796 175 S HN 1.129 nan 8.310 nan 0.000 0.498 176 G N 1.615 110.425 108.800 0.016 0.000 2.601 176 G HA2 -0.252 3.709 3.960 0.001 0.000 0.261 176 G HA3 -0.252 3.709 3.960 0.001 0.000 0.261 176 G C -0.464 174.449 174.900 0.022 0.000 1.289 176 G CA 0.322 45.433 45.100 0.018 0.000 0.920 176 G HN 0.438 nan 8.290 nan 0.000 0.571 177 M N -0.633 118.995 119.600 0.046 0.000 2.562 177 M HA 0.480 4.960 4.480 0.001 0.000 0.281 177 M C -2.433 173.901 176.300 0.056 0.000 1.195 177 M CA -0.603 54.737 55.300 0.068 0.000 0.888 177 M CB 2.242 34.930 32.600 0.147 0.000 1.731 177 M HN 0.727 nan 8.290 nan 0.000 0.493 178 D N 4.420 124.861 120.400 0.067 0.000 2.454 178 D HA 0.462 5.103 4.640 0.001 0.000 0.247 178 D C -1.837 174.424 176.300 -0.066 0.000 1.129 178 D CA -1.299 52.694 54.000 -0.012 0.000 0.877 178 D CB 1.974 42.774 40.800 0.001 0.000 1.082 178 D HN 0.280 nan 8.370 nan 0.000 0.537 179 P HA -0.038 nan 4.420 nan 0.000 0.242 179 P C -0.238 176.803 177.300 -0.432 0.000 1.197 179 P CA 0.149 62.939 63.100 -0.517 0.000 0.765 179 P CB 0.303 31.316 31.700 -1.145 0.000 0.936 180 R N -0.594 119.738 120.500 -0.281 0.000 3.531 180 R HA -0.081 4.259 4.340 0.001 0.000 0.280 180 R C 0.736 176.900 176.300 -0.228 0.000 1.130 180 R CA 1.085 57.049 56.100 -0.226 0.000 0.757 180 R CB -3.024 27.147 30.300 -0.216 0.000 1.218 180 R HN 0.416 nan 8.270 nan 0.000 0.454 181 T N -3.350 111.040 114.554 -0.273 0.000 3.065 181 T HA 0.083 4.433 4.350 0.001 0.000 0.252 181 T C 0.546 175.117 174.700 -0.216 0.000 1.099 181 T CA 0.200 62.151 62.100 -0.249 0.000 1.063 181 T CB 0.143 68.822 68.868 -0.314 0.000 0.948 181 T HN 0.434 nan 8.240 nan 0.000 0.506 182 E N 1.585 121.657 120.200 -0.214 0.000 2.328 182 E HA -0.282 4.068 4.350 0.001 0.000 0.233 182 E C -0.046 176.395 176.600 -0.265 0.000 1.219 182 E CA 0.357 56.627 56.400 -0.216 0.000 0.717 182 E CB -2.331 27.274 29.700 -0.158 0.000 1.210 182 E HN 0.770 nan 8.360 nan 0.000 0.381 183 N N -1.662 116.858 118.700 -0.300 0.000 2.778 183 N HA -0.222 4.519 4.740 0.001 0.000 0.249 183 N C -0.474 174.886 175.510 -0.251 0.000 1.069 183 N CA 1.284 54.151 53.050 -0.304 0.000 0.831 183 N CB -0.745 37.473 38.487 -0.449 0.000 1.142 183 N HN 0.367 nan 8.380 nan 0.000 0.573 184 S N -0.262 115.290 115.700 -0.246 0.000 2.410 184 S HA 0.461 4.931 4.470 0.001 0.000 0.304 184 S C -1.642 172.748 174.600 -0.350 0.000 1.095 184 S CA -1.779 56.289 58.200 -0.221 0.000 1.089 184 S CB 1.278 64.407 63.200 -0.118 0.000 0.968 184 S HN -0.122 nan 8.310 nan 0.000 0.480 185 P HA -0.077 nan 4.420 nan 0.000 0.219 185 P C 0.326 177.248 177.300 -0.629 0.000 1.146 185 P CA 1.084 63.591 63.100 -0.987 0.000 0.808 185 P CB -0.009 30.703 31.700 -1.647 0.000 0.779 186 Y N -0.998 119.103 120.300 -0.331 0.000 2.133 186 Y HA -0.121 4.430 4.550 0.001 0.000 0.287 186 Y C 2.307 178.097 175.900 -0.183 0.000 1.134 186 Y CA 1.178 59.181 58.100 -0.162 0.000 1.133 186 Y CB -1.137 37.251 38.460 -0.120 0.000 0.987 186 Y HN -0.154 nan 8.280 nan 0.000 0.502 187 L N -1.217 119.992 121.223 -0.023 0.000 2.027 187 L HA -0.123 4.217 4.340 0.001 0.000 0.206 187 L C 2.698 179.518 176.870 -0.083 0.000 1.074 187 L CA 1.246 56.058 54.840 -0.046 0.000 0.745 187 L CB -1.261 40.749 42.059 -0.081 0.000 0.898 187 L HN 0.335 nan 8.230 nan 0.000 0.433 188 G N 0.152 108.807 108.800 -0.241 0.000 2.476 188 G HA2 -0.291 3.670 3.960 0.001 0.000 0.218 188 G HA3 -0.291 3.670 3.960 0.001 0.000 0.218 188 G C 1.278 176.072 174.900 -0.178 0.000 1.164 188 G CA 0.675 45.593 45.100 -0.304 0.000 0.768 188 G HN 0.199 nan 8.290 nan 0.000 0.560 189 F N 0.598 120.477 119.950 -0.119 0.000 2.502 189 F HA 0.210 4.738 4.527 0.001 0.000 0.298 189 F C 2.466 178.245 175.800 -0.035 0.000 1.111 189 F CA -0.640 57.292 58.000 -0.113 0.000 1.445 189 F CB -0.111 38.847 39.000 -0.070 0.000 1.081 189 F HN 0.069 nan 8.300 nan 0.000 0.558 190 I N -1.466 119.188 120.570 0.140 0.000 2.277 190 I HA -0.280 3.890 4.170 0.001 0.000 0.243 190 I C 2.369 178.643 176.117 0.261 0.000 1.094 190 I CA 1.165 62.566 61.300 0.169 0.000 1.393 190 I CB -1.176 36.876 38.000 0.086 0.000 1.078 190 I HN 0.108 nan 8.210 nan 0.000 0.417 191 Y N 2.704 123.044 120.300 0.067 0.000 2.053 191 Y HA -0.376 4.174 4.550 0.001 0.000 0.277 191 Y C 2.982 178.930 175.900 0.079 0.000 1.159 191 Y CA 3.038 61.168 58.100 0.050 0.000 1.125 191 Y CB -0.718 37.719 38.460 -0.039 0.000 0.969 191 Y HN 0.328 nan 8.280 nan 0.000 0.492 192 T N -2.814 111.740 114.554 0.001 0.000 2.759 192 T HA -0.203 4.148 4.350 0.001 0.000 0.269 192 T C 2.072 176.710 174.700 -0.104 0.000 1.042 192 T CA 1.737 63.701 62.100 -0.227 0.000 1.140 192 T CB -0.961 67.501 68.868 -0.677 0.000 0.864 192 T HN 0.334 nan 8.240 nan 0.000 0.455 193 S N 0.820 116.557 115.700 0.061 0.000 2.382 193 S HA 0.051 4.522 4.470 0.001 0.000 0.228 193 S C 1.410 176.111 174.600 0.168 0.000 1.027 193 S CA 1.056 59.391 58.200 0.226 0.000 0.991 193 S CB -0.602 62.834 63.200 0.393 0.000 0.823 193 S HN 0.552 nan 8.310 nan 0.000 0.469 194 F N 2.657 122.615 119.950 0.014 0.000 2.060 194 F HA -0.122 4.406 4.527 0.001 0.000 0.295 194 F C 2.576 178.331 175.800 -0.074 0.000 1.120 194 F CA 1.443 59.423 58.000 -0.034 0.000 1.205 194 F CB -0.488 38.467 39.000 -0.075 0.000 0.986 194 F HN 0.047 nan 8.300 nan 0.000 0.470 195 Q N 0.603 120.464 119.800 0.103 0.000 2.077 195 Q HA -0.227 4.114 4.340 0.001 0.000 0.206 195 Q C 2.111 178.132 176.000 0.035 0.000 0.989 195 Q CA 1.807 57.606 55.803 -0.007 0.000 0.853 195 Q CB -0.795 27.816 28.738 -0.213 0.000 0.907 195 Q HN 0.527 nan 8.270 nan 0.000 0.418 196 E N 0.456 120.726 120.200 0.115 0.000 2.085 196 E HA -0.203 4.147 4.350 0.001 0.000 0.194 196 E C 2.022 178.724 176.600 0.171 0.000 0.994 196 E CA 1.011 57.553 56.400 0.238 0.000 0.801 196 E CB -0.221 29.702 29.700 0.371 0.000 0.743 196 E HN 0.320 nan 8.360 nan 0.000 0.453 197 R N 0.572 121.102 120.500 0.050 0.000 2.115 197 R HA -0.031 4.310 4.340 0.001 0.000 0.226 197 R C 2.205 178.514 176.300 0.015 0.000 1.100 197 R CA 1.169 57.276 56.100 0.012 0.000 0.980 197 R CB -0.112 30.093 30.300 -0.158 0.000 0.875 197 R HN 0.115 nan 8.270 nan 0.000 0.445 198 A N 0.308 123.068 122.820 -0.100 0.000 1.877 198 A HA -0.181 4.139 4.320 0.001 0.000 0.216 198 A C 2.255 179.763 177.584 -0.127 0.000 1.186 198 A CA 2.088 54.044 52.037 -0.136 0.000 0.620 198 A CB -1.193 17.686 19.000 -0.201 0.000 0.822 198 A HN 0.627 nan 8.150 nan 0.000 0.443 199 T N -3.058 111.472 114.554 -0.040 0.000 2.821 199 T HA -0.165 4.186 4.350 0.001 0.000 0.267 199 T C 1.715 176.452 174.700 0.061 0.000 1.046 199 T CA 1.504 63.582 62.100 -0.036 0.000 1.139 199 T CB -0.557 68.396 68.868 0.143 0.000 0.871 199 T HN 0.395 nan 8.240 nan 0.000 0.454 200 F N 2.074 122.043 119.950 0.032 0.000 2.161 200 F HA 0.088 4.615 4.527 0.001 0.000 0.300 200 F C 1.835 177.632 175.800 -0.005 0.000 1.089 200 F CA 0.532 58.554 58.000 0.036 0.000 1.282 200 F CB -0.472 38.526 39.000 -0.003 0.000 1.010 200 F HN 0.148 nan 8.300 nan 0.000 0.485 201 I N -0.632 119.792 120.570 -0.243 0.000 2.162 201 I HA -0.282 3.889 4.170 0.001 0.000 0.238 201 I C 2.537 178.530 176.117 -0.206 0.000 1.076 201 I CA 1.359 62.487 61.300 -0.288 0.000 1.353 201 I CB -0.845 37.134 38.000 -0.035 0.000 1.063 201 I HN 0.031 nan 8.210 nan 0.000 0.408 202 S N -0.072 115.539 115.700 -0.148 0.000 2.359 202 S HA -0.252 4.219 4.470 0.001 0.000 0.223 202 S C 2.008 176.487 174.600 -0.202 0.000 1.039 202 S CA 1.452 59.545 58.200 -0.180 0.000 1.042 202 S CB -0.598 62.427 63.200 -0.291 0.000 0.915 202 S HN 0.420 nan 8.310 nan 0.000 0.439 203 H N 0.585 119.578 119.070 -0.129 0.000 2.421 203 H HA 0.014 4.571 4.556 0.001 0.000 0.298 203 H C 2.472 177.676 175.328 -0.207 0.000 1.087 203 H CA 1.204 57.162 56.048 -0.151 0.000 1.330 203 H CB -0.902 28.785 29.762 -0.125 0.000 1.388 203 H HN 0.481 nan 8.280 nan 0.000 0.526 204 G N 0.713 109.394 108.800 -0.198 0.000 2.403 204 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 204 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 204 G C 1.754 176.539 174.900 -0.191 0.000 1.154 204 G CA 0.225 45.154 45.100 -0.285 0.000 0.784 204 G HN 0.334 nan 8.290 nan 0.000 0.538 205 N N 0.780 119.381 118.700 -0.165 0.000 2.171 205 N HA -0.107 4.633 4.740 0.001 0.000 0.184 205 N C 2.689 178.162 175.510 -0.062 0.000 1.021 205 N CA 1.886 54.871 53.050 -0.109 0.000 0.854 205 N CB -0.672 37.758 38.487 -0.094 0.000 0.994 205 N HN 0.446 nan 8.380 nan 0.000 0.426 206 T N -0.769 113.748 114.554 -0.061 0.000 2.788 206 T HA -0.012 4.339 4.350 0.001 0.000 0.268 206 T C 2.044 176.789 174.700 0.075 0.000 1.044 206 T CA 1.314 63.412 62.100 -0.003 0.000 1.139 206 T CB -0.385 68.422 68.868 -0.102 0.000 0.867 206 T HN 0.161 nan 8.240 nan 0.000 0.454 207 A N 2.341 125.147 122.820 -0.024 0.000 1.858 207 A HA -0.071 4.249 4.320 0.001 0.000 0.216 207 A C 2.542 180.087 177.584 -0.064 0.000 1.190 207 A CA 1.693 53.691 52.037 -0.065 0.000 0.617 207 A CB -0.820 18.112 19.000 -0.114 0.000 0.827 207 A HN 0.456 nan 8.150 nan 0.000 0.443 208 R N -0.232 120.225 120.500 -0.072 0.000 2.091 208 R HA -0.176 4.165 4.340 0.001 0.000 0.238 208 R C 2.216 178.461 176.300 -0.092 0.000 1.136 208 R CA 2.079 58.130 56.100 -0.082 0.000 0.959 208 R CB -0.431 29.817 30.300 -0.085 0.000 0.856 208 R HN 0.737 nan 8.270 nan 0.000 0.437 209 Q N -0.469 119.296 119.800 -0.060 0.000 2.083 209 Q HA -0.039 4.301 4.340 0.001 0.000 0.198 209 Q C 2.170 178.029 176.000 -0.234 0.000 0.969 209 Q CA 1.330 57.056 55.803 -0.128 0.000 0.838 209 Q CB -0.098 28.667 28.738 0.045 0.000 0.900 209 Q HN 0.423 nan 8.270 nan 0.000 0.436 210 A N 1.777 124.558 122.820 -0.065 0.000 1.986 210 A HA -0.251 4.070 4.320 0.001 0.000 0.220 210 A C 2.020 179.507 177.584 -0.162 0.000 1.171 210 A CA 1.709 53.635 52.037 -0.185 0.000 0.640 210 A CB -0.456 18.479 19.000 -0.108 0.000 0.811 210 A HN 0.216 nan 8.150 nan 0.000 0.451 211 K N 0.226 120.545 120.400 -0.135 0.000 2.097 211 K HA -0.196 4.125 4.320 0.001 0.000 0.205 211 K C 2.003 178.530 176.600 -0.121 0.000 1.050 211 K CA 1.598 57.819 56.287 -0.111 0.000 0.938 211 K CB -0.163 32.280 32.500 -0.094 0.000 0.718 211 K HN 0.802 nan 8.250 nan 0.000 0.442 212 E N -0.924 119.163 120.200 -0.190 0.000 2.216 212 E HA -0.170 4.181 4.350 0.001 0.000 0.192 212 E C 1.076 177.576 176.600 -0.166 0.000 0.988 212 E CA 0.774 57.057 56.400 -0.195 0.000 0.834 212 E CB -0.232 29.321 29.700 -0.244 0.000 0.772 212 E HN 0.383 nan 8.360 nan 0.000 0.479 213 H N 0.270 119.276 119.070 -0.107 0.000 2.553 213 H HA 0.153 4.710 4.556 0.001 0.000 0.269 213 H C 1.308 176.580 175.328 -0.093 0.000 1.011 213 H CA 0.865 56.843 56.048 -0.116 0.000 1.150 213 H CB 0.647 30.284 29.762 -0.209 0.000 1.339 213 H HN 0.540 nan 8.280 nan 0.000 0.604 214 G N 0.720 109.524 108.800 0.006 0.000 2.175 214 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 214 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 214 G C 0.087 174.978 174.900 -0.016 0.000 0.982 214 G CA 0.188 45.285 45.100 -0.005 0.000 0.641 214 G HN 0.416 nan 8.290 nan 0.000 0.527 215 D N 0.930 121.310 120.400 -0.034 0.000 2.485 215 D HA 0.433 5.073 4.640 0.001 0.000 0.221 215 D C 2.104 178.368 176.300 -0.061 0.000 1.112 215 D CA -0.178 53.797 54.000 -0.042 0.000 0.911 215 D CB -0.011 40.755 40.800 -0.056 0.000 1.019 215 D HN 0.480 nan 8.370 nan 0.000 0.516 216 I N 0.307 120.852 120.570 -0.042 0.000 2.546 216 I HA -0.081 4.089 4.170 0.001 0.000 0.255 216 I C 1.748 177.837 176.117 -0.047 0.000 1.163 216 I CA 0.443 61.716 61.300 -0.046 0.000 1.457 216 I CB 0.068 38.051 38.000 -0.028 0.000 1.092 216 I HN -0.029 nan 8.210 nan 0.000 0.434 217 K N 0.796 121.180 120.400 -0.027 0.000 2.103 217 K HA -0.075 4.246 4.320 0.001 0.000 0.204 217 K C 2.120 178.667 176.600 -0.089 0.000 1.052 217 K CA 1.160 57.441 56.287 -0.010 0.000 0.945 217 K CB -0.215 32.309 32.500 0.039 0.000 0.722 217 K HN 0.262 nan 8.250 nan 0.000 0.443 218 L N 1.067 122.203 121.223 -0.145 0.000 2.141 218 L HA -0.034 4.307 4.340 0.001 0.000 0.209 218 L C 2.089 178.815 176.870 -0.241 0.000 1.094 218 L CA 1.498 56.166 54.840 -0.287 0.000 0.763 218 L CB -0.638 41.228 42.059 -0.322 0.000 0.908 218 L HN 0.059 nan 8.230 nan 0.000 0.437 219 A N -1.042 121.677 122.820 -0.168 0.000 1.902 219 A HA -0.235 4.085 4.320 0.001 0.000 0.217 219 A C 2.181 179.650 177.584 -0.192 0.000 1.181 219 A CA 1.703 53.649 52.037 -0.151 0.000 0.623 219 A CB -0.497 18.438 19.000 -0.110 0.000 0.818 219 A HN 0.630 nan 8.150 nan 0.000 0.443 220 Q N -0.484 119.208 119.800 -0.179 0.000 2.084 220 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 220 Q C 2.069 177.766 176.000 -0.505 0.000 0.978 220 Q CA 1.507 57.180 55.803 -0.217 0.000 0.844 220 Q CB -0.345 28.374 28.738 -0.031 0.000 0.898 220 Q HN 0.733 nan 8.270 nan 0.000 0.426 221 I N 0.187 120.434 120.570 -0.539 0.000 2.099 221 I HA -0.380 3.791 4.170 0.001 0.000 0.239 221 I C 2.400 178.119 176.117 -0.664 0.000 1.066 221 I CA 1.092 61.938 61.300 -0.756 0.000 1.324 221 I CB -0.388 37.312 38.000 -0.501 0.000 1.037 221 I HN 0.339 nan 8.210 nan 0.000 0.401 222 C N 0.796 119.833 119.300 -0.438 0.000 2.435 222 C HA -0.067 4.393 4.460 0.001 0.000 0.279 222 C C 2.908 177.694 174.990 -0.341 0.000 1.321 222 C CA 0.832 59.640 59.018 -0.350 0.000 1.752 222 C CB -1.782 25.854 27.740 -0.174 0.000 1.959 222 C HN 0.703 nan 8.230 nan 0.000 0.500 223 G N 0.382 108.989 108.800 -0.321 0.000 2.402 223 G HA2 -0.166 3.794 3.960 0.001 0.000 0.216 223 G HA3 -0.166 3.794 3.960 0.001 0.000 0.216 223 G C 1.672 176.390 174.900 -0.304 0.000 1.162 223 G CA 1.562 46.512 45.100 -0.250 0.000 0.777 223 G HN 0.497 nan 8.290 nan 0.000 0.539 224 T N 1.315 115.554 114.554 -0.524 0.000 2.821 224 T HA -0.010 4.341 4.350 0.001 0.000 0.267 224 T C 2.358 176.734 174.700 -0.540 0.000 1.046 224 T CA 0.783 62.486 62.100 -0.663 0.000 1.139 224 T CB -0.090 67.983 68.868 -1.325 0.000 0.871 224 T HN 0.242 nan 8.240 nan 0.000 0.454 225 I N 1.219 121.410 120.570 -0.632 0.000 2.252 225 I HA -0.117 4.053 4.170 0.001 0.000 0.245 225 I C 2.933 178.855 176.117 -0.324 0.000 1.102 225 I CA 0.904 61.828 61.300 -0.628 0.000 1.385 225 I CB -0.468 36.969 38.000 -0.938 0.000 1.064 225 I HN 0.187 nan 8.210 nan 0.000 0.414 226 A N 0.967 123.671 122.820 -0.194 0.000 1.883 226 A HA -0.210 4.110 4.320 0.001 0.000 0.217 226 A C 2.572 180.281 177.584 0.207 0.000 1.186 226 A CA 1.938 54.029 52.037 0.090 0.000 0.624 226 A CB -0.908 18.111 19.000 0.032 0.000 0.822 226 A HN 0.426 nan 8.150 nan 0.000 0.444 227 A N 0.065 122.938 122.820 0.088 0.000 1.948 227 A HA -0.252 4.068 4.320 0.001 0.000 0.220 227 A C 1.723 179.346 177.584 0.065 0.000 1.177 227 A CA 2.213 54.303 52.037 0.089 0.000 0.636 227 A CB -0.716 18.312 19.000 0.047 0.000 0.815 227 A HN 0.486 nan 8.150 nan 0.000 0.449 228 D N -0.342 120.114 120.400 0.093 0.000 2.144 228 D HA -0.092 4.549 4.640 0.001 0.000 0.200 228 D C 1.978 178.142 176.300 -0.227 0.000 0.978 228 D CA 1.142 55.142 54.000 0.001 0.000 0.833 228 D CB -0.206 40.765 40.800 0.285 0.000 0.961 228 D HN 0.454 nan 8.370 nan 0.000 0.470 229 E N 0.702 120.956 120.200 0.089 0.000 2.077 229 E HA -0.177 4.174 4.350 0.001 0.000 0.193 229 E C 1.931 178.584 176.600 0.088 0.000 0.989 229 E CA 0.674 57.213 56.400 0.232 0.000 0.800 229 E CB -0.222 29.717 29.700 0.399 0.000 0.746 229 E HN 0.329 nan 8.360 nan 0.000 0.452 230 K N 0.996 121.356 120.400 -0.068 0.000 2.057 230 K HA -0.131 4.190 4.320 0.001 0.000 0.207 230 K C 2.259 178.773 176.600 -0.143 0.000 1.049 230 K CA 1.187 57.295 56.287 -0.297 0.000 0.931 230 K CB 0.051 32.273 32.500 -0.464 0.000 0.714 230 K HN -0.052 nan 8.250 nan 0.000 0.440 231 R N -0.813 119.627 120.500 -0.101 0.000 2.081 231 R HA -0.122 4.219 4.340 0.001 0.000 0.235 231 R C 2.206 178.550 176.300 0.074 0.000 1.131 231 R CA 1.939 58.018 56.100 -0.035 0.000 0.960 231 R CB -0.434 29.864 30.300 -0.004 0.000 0.856 231 R HN 0.486 nan 8.270 nan 0.000 0.436 232 H N -0.351 118.851 119.070 0.220 0.000 2.387 232 H HA -0.103 4.454 4.556 0.001 0.000 0.299 232 H C 2.101 177.589 175.328 0.266 0.000 1.090 232 H CA 1.092 57.359 56.048 0.364 0.000 1.332 232 H CB 0.126 30.245 29.762 0.594 0.000 1.386 232 H HN 0.326 nan 8.280 nan 0.000 0.516 233 E N 0.630 121.013 120.200 0.305 0.000 2.031 233 E HA -0.170 4.181 4.350 0.001 0.000 0.193 233 E C 1.853 178.510 176.600 0.094 0.000 0.994 233 E CA 1.688 58.217 56.400 0.215 0.000 0.800 233 E CB 0.087 29.809 29.700 0.038 0.000 0.752 233 E HN 0.351 nan 8.360 nan 0.000 0.447 234 T N 0.863 115.382 114.554 -0.057 0.000 2.665 234 T HA -0.208 4.142 4.350 0.001 0.000 0.268 234 T C 1.875 176.372 174.700 -0.338 0.000 1.035 234 T CA 1.712 63.694 62.100 -0.196 0.000 1.151 234 T CB -0.398 68.281 68.868 -0.315 0.000 0.862 234 T HN 0.365 nan 8.240 nan 0.000 0.438 235 A N 0.162 122.690 122.820 -0.488 0.000 1.933 235 A HA -0.057 4.264 4.320 0.001 0.000 0.218 235 A C 2.072 179.420 177.584 -0.394 0.000 1.175 235 A CA 1.314 53.022 52.037 -0.549 0.000 0.628 235 A CB -0.871 17.788 19.000 -0.570 0.000 0.814 235 A HN 0.530 nan 8.150 nan 0.000 0.444 236 Y N 1.110 121.337 120.300 -0.122 0.000 2.220 236 Y HA -0.150 4.401 4.550 0.001 0.000 0.291 236 Y C 3.131 179.068 175.900 0.062 0.000 1.129 236 Y CA 1.579 59.627 58.100 -0.086 0.000 1.161 236 Y CB -1.179 37.324 38.460 0.072 0.000 0.997 236 Y HN 0.499 nan 8.280 nan 0.000 0.522 237 T N -1.958 112.785 114.554 0.314 0.000 2.833 237 T HA -0.162 4.189 4.350 0.001 0.000 0.269 237 T C 1.820 176.776 174.700 0.426 0.000 1.054 237 T CA 1.150 63.528 62.100 0.463 0.000 1.135 237 T CB -0.124 68.889 68.868 0.242 0.000 0.869 237 T HN 0.068 nan 8.240 nan 0.000 0.466 238 K N 1.436 121.969 120.400 0.222 0.000 2.057 238 K HA 0.100 4.420 4.320 0.001 0.000 0.207 238 K C 2.316 179.102 176.600 0.310 0.000 1.049 238 K CA 1.120 57.554 56.287 0.246 0.000 0.931 238 K CB -0.722 31.873 32.500 0.158 0.000 0.714 238 K HN 0.487 nan 8.250 nan 0.000 0.440 239 I N 0.993 121.688 120.570 0.207 0.000 2.264 239 I HA -0.241 3.929 4.170 0.001 0.000 0.248 239 I C 2.207 178.311 176.117 -0.022 0.000 1.111 239 I CA 0.933 62.321 61.300 0.146 0.000 1.382 239 I CB -0.364 37.544 38.000 -0.152 0.000 1.060 239 I HN -0.161 nan 8.210 nan 0.000 0.418 240 V N 0.460 120.355 119.914 -0.032 0.000 2.548 240 V HA -0.218 3.903 4.120 0.001 0.000 0.249 240 V C 2.442 178.330 176.094 -0.344 0.000 1.055 240 V CA 1.645 63.735 62.300 -0.351 0.000 1.065 240 V CB -0.654 30.765 31.823 -0.672 0.000 0.681 240 V HN 0.461 nan 8.190 nan 0.000 0.462 241 E N 0.727 120.935 120.200 0.015 0.000 2.085 241 E HA -0.321 4.029 4.350 0.001 0.000 0.194 241 E C 2.161 178.780 176.600 0.030 0.000 0.994 241 E CA 1.627 58.129 56.400 0.170 0.000 0.801 241 E CB 0.012 29.883 29.700 0.286 0.000 0.743 241 E HN 0.448 nan 8.360 nan 0.000 0.453 242 K N 0.416 120.743 120.400 -0.121 0.000 2.217 242 K HA -0.025 4.296 4.320 0.001 0.000 0.202 242 K C 1.978 178.380 176.600 -0.332 0.000 1.051 242 K CA 0.650 56.728 56.287 -0.348 0.000 0.952 242 K CB -0.105 31.850 32.500 -0.909 0.000 0.736 242 K HN 0.167 nan 8.250 nan 0.000 0.453 243 L N -0.639 120.385 121.223 -0.332 0.000 2.109 243 L HA -0.054 4.287 4.340 0.001 0.000 0.207 243 L C 1.533 178.269 176.870 -0.223 0.000 1.086 243 L CA 0.715 55.344 54.840 -0.351 0.000 0.760 243 L CB -0.245 41.531 42.059 -0.472 0.000 0.910 243 L HN 0.120 nan 8.230 nan 0.000 0.437 244 F N 0.065 119.920 119.950 -0.157 0.000 2.502 244 F HA -0.126 4.401 4.527 0.001 0.000 0.298 244 F C 2.480 178.241 175.800 -0.066 0.000 1.111 244 F CA 0.909 58.853 58.000 -0.094 0.000 1.445 244 F CB -0.222 38.719 39.000 -0.099 0.000 1.081 244 F HN 0.161 nan 8.300 nan 0.000 0.558 245 E N 0.397 120.636 120.200 0.065 0.000 2.060 245 E HA -0.093 4.258 4.350 0.001 0.000 0.189 245 E C 2.196 178.778 176.600 -0.031 0.000 0.974 245 E CA 0.875 57.278 56.400 0.005 0.000 0.808 245 E CB -0.062 29.606 29.700 -0.054 0.000 0.768 245 E HN 0.362 nan 8.360 nan 0.000 0.453 246 I N 0.444 120.964 120.570 -0.085 0.000 2.500 246 I HA -0.070 4.101 4.170 0.001 0.000 0.252 246 I C 0.525 176.628 176.117 -0.024 0.000 1.142 246 I CA 0.643 61.891 61.300 -0.086 0.000 1.451 246 I CB 0.335 38.235 38.000 -0.167 0.000 1.093 246 I HN 0.045 nan 8.210 nan 0.000 0.430 247 D N -0.366 120.043 120.400 0.015 0.000 2.752 247 D HA 0.137 4.777 4.640 0.001 0.000 0.242 247 D C -2.026 174.333 176.300 0.099 0.000 1.295 247 D CA -1.624 52.405 54.000 0.049 0.000 0.846 247 D CB 0.877 41.718 40.800 0.068 0.000 1.454 247 D HN -0.181 nan 8.370 nan 0.000 0.535 248 P HA -0.116 nan 4.420 nan 0.000 0.215 248 P C 1.051 178.502 177.300 0.252 0.000 1.157 248 P CA 0.939 64.208 63.100 0.282 0.000 0.874 248 P CB 0.498 32.300 31.700 0.169 0.000 0.790 249 D N -0.617 119.859 120.400 0.126 0.000 2.108 249 D HA -0.140 4.500 4.640 0.001 0.000 0.190 249 D C 2.324 178.659 176.300 0.059 0.000 0.995 249 D CA 1.973 56.024 54.000 0.085 0.000 0.834 249 D CB -1.166 39.655 40.800 0.035 0.000 0.967 249 D HN 0.081 nan 8.370 nan 0.000 0.446 250 G N -1.202 107.590 108.800 -0.013 0.000 2.422 250 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 250 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 250 G C 1.674 176.507 174.900 -0.112 0.000 1.146 250 G CA 1.505 46.530 45.100 -0.124 0.000 0.769 250 G HN 0.299 nan 8.290 nan 0.000 0.547 251 T N 0.566 115.097 114.554 -0.037 0.000 2.951 251 T HA -0.023 4.328 4.350 0.001 0.000 0.268 251 T C 2.509 177.239 174.700 0.050 0.000 1.073 251 T CA 0.894 62.904 62.100 -0.149 0.000 1.134 251 T CB 0.005 68.492 68.868 -0.636 0.000 0.884 251 T HN 0.084 nan 8.240 nan 0.000 0.479 252 V N 1.399 121.528 119.914 0.357 0.000 2.379 252 V HA -0.059 4.061 4.120 0.001 0.000 0.245 252 V C 2.346 178.608 176.094 0.280 0.000 1.044 252 V CA 1.025 63.618 62.300 0.488 0.000 1.036 252 V CB -0.580 31.451 31.823 0.345 0.000 0.664 252 V HN 0.317 nan 8.190 nan 0.000 0.453 253 L N 1.002 122.311 121.223 0.143 0.000 2.012 253 L HA -0.143 4.197 4.340 0.001 0.000 0.210 253 L C 2.474 179.391 176.870 0.078 0.000 1.073 253 L CA 2.488 57.369 54.840 0.069 0.000 0.748 253 L CB -1.026 41.030 42.059 -0.004 0.000 0.891 253 L HN 0.242 nan 8.230 nan 0.000 0.431 254 A N -1.003 121.855 122.820 0.065 0.000 1.877 254 A HA -0.267 4.053 4.320 0.001 0.000 0.216 254 A C 2.287 179.997 177.584 0.211 0.000 1.186 254 A CA 1.803 53.884 52.037 0.074 0.000 0.620 254 A CB -1.202 17.819 19.000 0.035 0.000 0.822 254 A HN 0.512 nan 8.150 nan 0.000 0.443 255 F N 1.177 121.177 119.950 0.083 0.000 2.126 255 F HA -0.161 4.367 4.527 0.001 0.000 0.299 255 F C 2.525 178.445 175.800 0.201 0.000 1.096 255 F CA 0.900 59.007 58.000 0.178 0.000 1.255 255 F CB -0.971 38.210 39.000 0.303 0.000 0.997 255 F HN 0.275 nan 8.300 nan 0.000 0.479 256 A N -0.388 122.579 122.820 0.245 0.000 1.897 256 A HA -0.179 4.141 4.320 0.001 0.000 0.215 256 A C 2.022 179.677 177.584 0.117 0.000 1.181 256 A CA 1.614 53.746 52.037 0.158 0.000 0.620 256 A CB -1.059 18.014 19.000 0.122 0.000 0.821 256 A HN 0.392 nan 8.150 nan 0.000 0.443 257 D N -0.530 119.919 120.400 0.082 0.000 2.104 257 D HA -0.177 4.463 4.640 0.001 0.000 0.194 257 D C 1.911 178.246 176.300 0.057 0.000 0.994 257 D CA 1.559 55.575 54.000 0.027 0.000 0.830 257 D CB -0.179 40.624 40.800 0.005 0.000 0.959 257 D HN 0.231 nan 8.370 nan 0.000 0.452 258 M N -0.384 119.288 119.600 0.121 0.000 2.159 258 M HA -0.107 4.374 4.480 0.001 0.000 0.263 258 M C 1.972 178.358 176.300 0.144 0.000 1.063 258 M CA 0.920 56.298 55.300 0.130 0.000 1.110 258 M CB -0.829 31.894 32.600 0.205 0.000 1.374 258 M HN 0.188 nan 8.290 nan 0.000 0.411 259 M N -0.237 119.481 119.600 0.198 0.000 2.132 259 M HA -0.109 4.371 4.480 0.001 0.000 0.263 259 M C 2.183 178.620 176.300 0.228 0.000 1.065 259 M CA 1.581 57.019 55.300 0.229 0.000 1.122 259 M CB -1.189 31.567 32.600 0.261 0.000 1.365 259 M HN 0.250 nan 8.290 nan 0.000 0.411 260 R N 0.046 120.645 120.500 0.166 0.000 2.073 260 R HA -0.119 4.222 4.340 0.001 0.000 0.234 260 R C 2.235 178.564 176.300 0.048 0.000 1.134 260 R CA 1.302 57.447 56.100 0.075 0.000 0.952 260 R CB -0.364 29.896 30.300 -0.065 0.000 0.850 260 R HN 0.386 nan 8.270 nan 0.000 0.433 261 K N 0.760 121.171 120.400 0.018 0.000 2.097 261 K HA -0.073 4.248 4.320 0.001 0.000 0.206 261 K C -0.139 176.456 176.600 -0.008 0.000 1.049 261 K CA 0.936 57.203 56.287 -0.033 0.000 0.933 261 K CB -0.061 32.398 32.500 -0.069 0.000 0.717 261 K HN 0.059 nan 8.250 nan 0.000 0.442 262 K N -0.211 120.224 120.400 0.058 0.000 6.218 262 K HA -0.084 4.237 4.320 0.001 0.000 0.632 262 K C -1.002 175.650 176.600 0.086 0.000 2.514 262 K CA -0.018 56.336 56.287 0.111 0.000 1.962 262 K CB -0.371 32.165 32.500 0.060 0.000 2.781 262 K HN -0.019 nan 8.250 nan 0.000 0.213 263 I N 3.310 123.951 120.570 0.119 0.000 2.389 263 I HA 0.015 4.186 4.170 0.001 0.000 0.295 263 I C 0.988 177.171 176.117 0.109 0.000 1.117 263 I CA 0.233 61.524 61.300 -0.014 0.000 1.317 263 I CB -0.101 37.494 38.000 -0.676 0.000 1.431 263 I HN 0.587 nan 8.210 nan 0.000 0.521 264 S N 7.557 123.319 115.700 0.104 0.000 2.513 264 S HA 0.501 4.972 4.470 0.001 0.000 0.276 264 S C 0.147 174.815 174.600 0.112 0.000 1.254 264 S CA -0.979 57.218 58.200 -0.005 0.000 1.053 264 S CB 1.442 64.473 63.200 -0.283 0.000 0.958 264 S HN 0.364 nan 8.310 nan 0.000 0.491 265 M N 4.172 123.833 119.600 0.103 0.000 2.245 265 M HA 0.215 4.695 4.480 0.001 0.000 0.344 265 M C -1.247 175.163 176.300 0.184 0.000 1.170 265 M CA -2.640 52.757 55.300 0.162 0.000 1.135 265 M CB -0.437 32.330 32.600 0.278 0.000 1.574 265 M HN 0.465 nan 8.290 nan 0.000 0.452 266 P HA -0.114 nan 4.420 nan 0.000 0.216 266 P C 0.479 177.905 177.300 0.210 0.000 1.150 266 P CA 1.633 64.895 63.100 0.269 0.000 0.837 266 P CB 0.083 31.877 31.700 0.157 0.000 0.786 267 A N 0.487 123.374 122.820 0.111 0.000 2.476 267 A HA 0.027 4.348 4.320 0.001 0.000 0.263 267 A C 1.665 179.063 177.584 -0.310 0.000 1.342 267 A CA -0.299 51.765 52.037 0.045 0.000 0.926 267 A CB -1.531 17.598 19.000 0.215 0.000 1.019 267 A HN 0.347 nan 8.150 nan 0.000 0.515 268 H N -0.957 117.740 119.070 -0.621 0.000 2.547 268 H HA 0.127 4.684 4.556 0.001 0.000 0.272 268 H C 0.693 175.883 175.328 -0.230 0.000 0.989 268 H CA 0.597 56.094 56.048 -0.918 0.000 1.214 268 H CB -0.152 29.216 29.762 -0.657 0.000 1.389 268 H HN 0.468 nan 8.280 nan 0.000 0.577 269 L N 0.953 121.886 121.223 -0.484 0.000 2.685 269 L HA 0.218 4.559 4.340 0.001 0.000 0.233 269 L C 0.664 177.529 176.870 -0.008 0.000 1.173 269 L CA -0.329 54.352 54.840 -0.264 0.000 0.961 269 L CB -0.093 41.779 42.059 -0.312 0.000 1.217 269 L HN 0.116 nan 8.230 nan 0.000 0.478 270 M N 0.872 120.538 119.600 0.110 0.000 2.290 270 M HA -0.061 4.419 4.480 0.001 0.000 0.356 270 M C -1.039 175.452 176.300 0.318 0.000 1.448 270 M CA 0.933 56.394 55.300 0.268 0.000 0.993 270 M CB 0.147 32.997 32.600 0.417 0.000 1.934 270 M HN 0.023 nan 8.290 nan 0.000 0.461 271 Y N 4.129 124.490 120.300 0.102 0.000 2.441 271 Y HA 0.242 4.792 4.550 0.001 0.000 0.334 271 Y C -0.570 175.354 175.900 0.040 0.000 1.061 271 Y CA -1.559 56.517 58.100 -0.040 0.000 1.032 271 Y CB 1.186 39.472 38.460 -0.290 0.000 1.266 271 Y HN 0.752 nan 8.280 nan 0.000 0.441 272 D N 2.167 122.356 120.400 -0.352 0.000 2.462 272 D HA 0.273 4.913 4.640 0.001 0.000 0.221 272 D C 1.423 177.515 176.300 -0.347 0.000 1.173 272 D CA 0.405 54.327 54.000 -0.129 0.000 0.831 272 D CB 0.240 41.038 40.800 -0.004 0.000 1.001 272 D HN 1.004 nan 8.370 nan 0.000 0.499 273 G N 2.065 110.175 108.800 -1.151 0.000 2.205 273 G HA2 -0.378 3.583 3.960 0.001 0.000 0.261 273 G HA3 -0.378 3.583 3.960 0.001 0.000 0.261 273 G C 1.052 175.649 174.900 -0.505 0.000 0.980 273 G CA 0.441 45.100 45.100 -0.735 0.000 0.632 273 G HN 0.613 nan 8.290 nan 0.000 0.533 274 R N -0.709 119.500 120.500 -0.485 0.000 2.526 274 R HA 0.344 4.685 4.340 0.001 0.000 0.346 274 R C -0.643 175.596 176.300 -0.102 0.000 0.926 274 R CA 0.265 56.254 56.100 -0.185 0.000 1.147 274 R CB 0.479 30.712 30.300 -0.113 0.000 1.629 274 R HN 0.232 nan 8.270 nan 0.000 0.516 275 D N 1.030 121.363 120.400 -0.113 0.000 2.505 275 D HA 0.182 4.823 4.640 0.001 0.000 0.250 275 D C -0.142 176.275 176.300 0.195 0.000 1.164 275 D CA -0.447 53.561 54.000 0.013 0.000 0.870 275 D CB 1.631 42.387 40.800 -0.075 0.000 1.160 275 D HN -0.054 nan 8.370 nan 0.000 0.549 276 D N 2.493 123.019 120.400 0.210 0.000 2.224 276 D HA -0.079 4.562 4.640 0.001 0.000 0.205 276 D C -0.005 176.364 176.300 0.114 0.000 0.965 276 D CA 0.789 54.897 54.000 0.180 0.000 0.852 276 D CB 0.266 41.114 40.800 0.081 0.000 0.947 276 D HN 0.440 nan 8.370 nan 0.000 0.494 277 N N 0.497 119.245 118.700 0.080 0.000 2.635 277 N HA 0.084 4.824 4.740 0.001 0.000 0.307 277 N C 0.953 176.418 175.510 -0.075 0.000 1.433 277 N CA -0.158 52.845 53.050 -0.078 0.000 0.973 277 N CB 0.830 39.121 38.487 -0.325 0.000 1.304 277 N HN -0.080 nan 8.380 nan 0.000 0.507 278 L N 0.030 121.346 121.223 0.156 0.000 2.017 278 L HA -0.016 4.325 4.340 0.001 0.000 0.208 278 L C 1.676 178.752 176.870 0.344 0.000 1.073 278 L CA 1.702 56.673 54.840 0.218 0.000 0.745 278 L CB -0.530 41.642 42.059 0.189 0.000 0.894 278 L HN 0.302 nan 8.230 nan 0.000 0.432 279 F N 0.469 120.568 119.950 0.249 0.000 2.134 279 F HA -0.219 4.309 4.527 0.001 0.000 0.299 279 F C 2.260 178.239 175.800 0.298 0.000 1.097 279 F CA 1.925 60.150 58.000 0.375 0.000 1.264 279 F CB -0.428 38.769 39.000 0.329 0.000 1.001 279 F HN 0.225 nan 8.300 nan 0.000 0.479 280 D N -0.831 119.595 120.400 0.043 0.000 2.117 280 D HA -0.196 4.444 4.640 0.001 0.000 0.197 280 D C 2.067 178.313 176.300 -0.090 0.000 0.987 280 D CA 1.861 55.786 54.000 -0.125 0.000 0.829 280 D CB -0.687 40.021 40.800 -0.152 0.000 0.961 280 D HN 0.505 nan 8.370 nan 0.000 0.460 281 H N -0.730 118.405 119.070 0.108 0.000 2.387 281 H HA -0.093 4.463 4.556 0.001 0.000 0.299 281 H C 1.897 177.415 175.328 0.317 0.000 1.090 281 H CA 0.971 57.128 56.048 0.182 0.000 1.332 281 H CB -0.097 29.722 29.762 0.096 0.000 1.386 281 H HN 0.107 nan 8.280 nan 0.000 0.516 282 F N 1.546 121.648 119.950 0.253 0.000 2.113 282 F HA -0.171 4.356 4.527 0.001 0.000 0.297 282 F C 2.204 178.001 175.800 -0.005 0.000 1.103 282 F CA 1.340 59.426 58.000 0.143 0.000 1.248 282 F CB -0.619 38.523 39.000 0.237 0.000 0.999 282 F HN -0.081 nan 8.300 nan 0.000 0.475 283 S N 1.070 116.414 115.700 -0.593 0.000 2.368 283 S HA -0.162 4.309 4.470 0.001 0.000 0.225 283 S C 2.396 176.805 174.600 -0.318 0.000 1.030 283 S CA 1.166 58.957 58.200 -0.682 0.000 0.999 283 S CB -1.069 61.765 63.200 -0.609 0.000 0.844 283 S HN 0.595 nan 8.310 nan 0.000 0.459 284 A N 1.268 124.003 122.820 -0.141 0.000 1.917 284 A HA -0.097 4.224 4.320 0.001 0.000 0.219 284 A C 2.324 179.886 177.584 -0.037 0.000 1.182 284 A CA 1.820 53.833 52.037 -0.040 0.000 0.633 284 A CB -0.923 18.115 19.000 0.064 0.000 0.819 284 A HN 0.378 nan 8.150 nan 0.000 0.448 285 V N -0.502 119.395 119.914 -0.029 0.000 2.548 285 V HA -0.144 3.977 4.120 0.001 0.000 0.249 285 V C 2.928 178.972 176.094 -0.083 0.000 1.055 285 V CA 1.649 63.933 62.300 -0.027 0.000 1.065 285 V CB -1.212 30.597 31.823 -0.023 0.000 0.681 285 V HN 0.606 nan 8.190 nan 0.000 0.462 286 A N 0.112 122.820 122.820 -0.186 0.000 1.897 286 A HA -0.244 4.076 4.320 0.001 0.000 0.215 286 A C 2.222 179.739 177.584 -0.112 0.000 1.181 286 A CA 1.924 53.851 52.037 -0.183 0.000 0.620 286 A CB -0.447 18.353 19.000 -0.334 0.000 0.821 286 A HN 0.548 nan 8.150 nan 0.000 0.443 287 Q N 0.107 119.836 119.800 -0.118 0.000 2.020 287 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 287 Q C 2.237 178.200 176.000 -0.061 0.000 0.982 287 Q CA 2.211 57.959 55.803 -0.091 0.000 0.838 287 Q CB -0.355 28.329 28.738 -0.089 0.000 0.899 287 Q HN 0.594 nan 8.270 nan 0.000 0.423 288 R N -0.693 119.781 120.500 -0.043 0.000 2.091 288 R HA -0.132 4.208 4.340 0.001 0.000 0.238 288 R C 1.816 178.108 176.300 -0.012 0.000 1.136 288 R CA 1.500 57.589 56.100 -0.018 0.000 0.959 288 R CB -0.211 30.090 30.300 0.002 0.000 0.856 288 R HN 0.339 nan 8.270 nan 0.000 0.437 289 L N -0.483 120.730 121.223 -0.016 0.000 2.395 289 L HA 0.132 4.473 4.340 0.001 0.000 0.218 289 L C 1.387 178.248 176.870 -0.014 0.000 1.130 289 L CA 1.577 56.417 54.840 0.001 0.000 0.826 289 L CB -0.074 41.989 42.059 0.006 0.000 0.941 289 L HN 0.555 nan 8.230 nan 0.000 0.451 290 G N -1.667 107.112 108.800 -0.036 0.000 2.137 290 G HA2 -0.246 3.714 3.960 0.001 0.000 0.237 290 G HA3 -0.246 3.714 3.960 0.001 0.000 0.237 290 G C 0.891 175.762 174.900 -0.049 0.000 1.002 290 G CA 0.334 45.406 45.100 -0.047 0.000 0.702 290 G HN 0.150 nan 8.290 nan 0.000 0.515 291 V N -1.433 118.455 119.914 -0.044 0.000 2.446 291 V HA 0.255 4.375 4.120 0.001 0.000 0.244 291 V C 0.805 176.922 176.094 0.038 0.000 1.039 291 V CA 1.992 64.270 62.300 -0.036 0.000 1.045 291 V CB -0.005 31.776 31.823 -0.070 0.000 0.681 291 V HN 0.646 nan 8.190 nan 0.000 0.459 292 Y N 1.062 121.291 120.300 -0.118 0.000 2.325 292 Y HA 0.431 4.982 4.550 0.001 0.000 0.336 292 Y C 0.136 175.989 175.900 -0.077 0.000 1.130 292 Y CA -1.099 56.945 58.100 -0.093 0.000 1.264 292 Y CB 0.729 39.134 38.460 -0.092 0.000 1.128 292 Y HN 0.182 nan 8.280 nan 0.000 0.469 293 T N 0.190 114.506 114.554 -0.396 0.000 2.881 293 T HA 0.627 4.978 4.350 0.001 0.000 0.278 293 T C 1.275 175.726 174.700 -0.416 0.000 0.982 293 T CA -0.159 61.756 62.100 -0.308 0.000 0.989 293 T CB 1.721 70.477 68.868 -0.186 0.000 1.058 293 T HN 0.681 nan 8.240 nan 0.000 0.529 294 A N 0.258 122.950 122.820 -0.214 0.000 2.066 294 A HA 0.030 4.351 4.320 0.001 0.000 0.218 294 A C 2.263 179.799 177.584 -0.080 0.000 1.157 294 A CA 0.919 52.875 52.037 -0.135 0.000 0.670 294 A CB -0.744 18.202 19.000 -0.089 0.000 0.804 294 A HN 0.896 nan 8.150 nan 0.000 0.453 295 K N -0.083 120.255 120.400 -0.105 0.000 2.057 295 K HA -0.128 4.192 4.320 0.001 0.000 0.206 295 K C 1.187 177.757 176.600 -0.050 0.000 1.050 295 K CA 1.375 57.630 56.287 -0.054 0.000 0.935 295 K CB -0.217 32.246 32.500 -0.062 0.000 0.715 295 K HN 0.327 nan 8.250 nan 0.000 0.439 296 D N 0.187 120.486 120.400 -0.169 0.000 2.182 296 D HA -0.187 4.454 4.640 0.001 0.000 0.201 296 D C 1.601 177.879 176.300 -0.037 0.000 0.986 296 D CA 0.932 54.827 54.000 -0.175 0.000 0.847 296 D CB -0.251 40.328 40.800 -0.369 0.000 0.942 296 D HN 0.213 nan 8.370 nan 0.000 0.467 297 Y N 1.473 121.719 120.300 -0.089 0.000 2.145 297 Y HA -0.214 4.337 4.550 0.001 0.000 0.286 297 Y C 2.286 178.320 175.900 0.224 0.000 1.145 297 Y CA 1.860 60.094 58.100 0.225 0.000 1.148 297 Y CB -0.331 38.273 38.460 0.241 0.000 0.981 297 Y HN -0.036 nan 8.280 nan 0.000 0.507 298 A N 0.033 123.065 122.820 0.355 0.000 1.873 298 A HA -0.189 4.132 4.320 0.001 0.000 0.215 298 A C 1.838 179.502 177.584 0.133 0.000 1.186 298 A CA 2.014 54.196 52.037 0.243 0.000 0.616 298 A CB -1.041 18.055 19.000 0.159 0.000 0.823 298 A HN 0.547 nan 8.150 nan 0.000 0.442 299 D N -0.105 120.341 120.400 0.076 0.000 2.149 299 D HA -0.139 4.502 4.640 0.001 0.000 0.198 299 D C 1.681 178.010 176.300 0.048 0.000 0.990 299 D CA 1.367 55.394 54.000 0.045 0.000 0.839 299 D CB -0.228 40.573 40.800 0.000 0.000 0.948 299 D HN 0.543 nan 8.370 nan 0.000 0.460 300 I N -0.174 120.385 120.570 -0.017 0.000 2.353 300 I HA -0.159 4.011 4.170 0.001 0.000 0.248 300 I C 2.055 178.211 176.117 0.065 0.000 1.119 300 I CA 0.251 61.490 61.300 -0.102 0.000 1.417 300 I CB -0.058 37.622 38.000 -0.534 0.000 1.078 300 I HN 0.069 nan 8.210 nan 0.000 0.421 301 L N 1.201 122.513 121.223 0.149 0.000 1.994 301 L HA -0.237 4.104 4.340 0.001 0.000 0.208 301 L C 2.496 179.497 176.870 0.218 0.000 1.071 301 L CA 2.006 57.007 54.840 0.269 0.000 0.745 301 L CB -0.779 41.420 42.059 0.233 0.000 0.892 301 L HN 0.260 nan 8.230 nan 0.000 0.431 302 E N -1.263 119.026 120.200 0.149 0.000 2.070 302 E HA -0.328 4.023 4.350 0.001 0.000 0.197 302 E C 2.226 178.884 176.600 0.096 0.000 1.004 302 E CA 1.828 58.292 56.400 0.107 0.000 0.805 302 E CB -0.441 29.312 29.700 0.088 0.000 0.744 302 E HN 0.517 nan 8.360 nan 0.000 0.451 303 F N 1.261 121.190 119.950 -0.034 0.000 2.075 303 F HA -0.163 4.364 4.527 0.001 0.000 0.297 303 F C 1.943 177.643 175.800 -0.168 0.000 1.113 303 F CA 1.490 59.435 58.000 -0.092 0.000 1.218 303 F CB -0.286 38.645 39.000 -0.115 0.000 0.984 303 F HN -0.004 nan 8.300 nan 0.000 0.472 304 L N -0.455 120.625 121.223 -0.237 0.000 2.083 304 L HA -0.219 4.122 4.340 0.001 0.000 0.209 304 L C 2.389 179.038 176.870 -0.369 0.000 1.083 304 L CA 0.996 55.445 54.840 -0.653 0.000 0.752 304 L CB -0.948 40.800 42.059 -0.519 0.000 0.899 304 L HN 0.084 nan 8.230 nan 0.000 0.433 305 V N 0.300 120.268 119.914 0.091 0.000 2.295 305 V HA -0.212 3.909 4.120 0.001 0.000 0.246 305 V C 2.586 178.693 176.094 0.021 0.000 1.049 305 V CA 2.138 64.589 62.300 0.251 0.000 1.024 305 V CB -1.160 30.773 31.823 0.183 0.000 0.648 305 V HN 0.566 nan 8.190 nan 0.000 0.447 306 G N -0.878 107.855 108.800 -0.112 0.000 2.448 306 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 306 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 306 G C 1.738 176.476 174.900 -0.270 0.000 1.135 306 G CA 0.328 45.334 45.100 -0.156 0.000 0.784 306 G HN 0.271 nan 8.290 nan 0.000 0.543 307 R N -0.302 119.877 120.500 -0.535 0.000 2.093 307 R HA -0.010 4.331 4.340 0.001 0.000 0.224 307 R C 1.855 177.982 176.300 -0.288 0.000 1.101 307 R CA 0.750 56.474 56.100 -0.626 0.000 0.979 307 R CB -0.326 29.246 30.300 -1.213 0.000 0.877 307 R HN 0.463 nan 8.270 nan 0.000 0.441 308 W N 1.002 122.212 121.300 -0.151 0.000 3.139 308 W HA 0.178 4.839 4.660 0.001 0.000 0.260 308 W C 0.374 176.768 176.519 -0.208 0.000 1.312 308 W CA -0.130 57.152 57.345 -0.105 0.000 1.606 308 W CB -0.067 29.385 29.460 -0.013 0.000 1.118 308 W HN 0.104 nan 8.180 nan 0.000 0.675 309 K N -0.327 120.078 120.400 0.009 0.000 3.096 309 K HA -0.202 4.119 4.320 0.001 0.000 0.266 309 K C 0.834 177.377 176.600 -0.094 0.000 1.043 309 K CA 0.311 56.572 56.287 -0.043 0.000 0.758 309 K CB -1.706 30.772 32.500 -0.037 0.000 1.260 309 K HN -0.068 nan 8.250 nan 0.000 0.481 310 V N 1.151 121.019 119.914 -0.078 0.000 2.380 310 V HA -0.355 3.765 4.120 0.001 0.000 0.251 310 V C 2.566 178.621 176.094 -0.064 0.000 1.063 310 V CA 2.446 64.672 62.300 -0.124 0.000 1.055 310 V CB -0.419 31.458 31.823 0.089 0.000 0.657 310 V HN 0.613 nan 8.190 nan 0.000 0.455 311 D N 1.062 121.446 120.400 -0.027 0.000 2.123 311 D HA -0.252 4.388 4.640 0.001 0.000 0.196 311 D C 1.325 177.609 176.300 -0.026 0.000 0.992 311 D CA 1.225 55.214 54.000 -0.020 0.000 0.833 311 D CB -0.382 40.410 40.800 -0.013 0.000 0.954 311 D HN 0.442 nan 8.370 nan 0.000 0.455 312 K N 0.527 120.906 120.400 -0.036 0.000 3.100 312 K HA 0.301 4.622 4.320 0.001 0.000 0.256 312 K C -0.144 176.434 176.600 -0.037 0.000 1.146 312 K CA -0.112 56.157 56.287 -0.030 0.000 1.233 312 K CB 0.211 32.696 32.500 -0.025 0.000 1.226 312 K HN 0.226 nan 8.250 nan 0.000 0.442 313 L N 0.733 121.932 121.223 -0.040 0.000 2.334 313 L HA 0.365 4.706 4.340 0.001 0.000 0.276 313 L C 0.545 177.410 176.870 -0.008 0.000 1.014 313 L CA -0.652 54.168 54.840 -0.033 0.000 0.815 313 L CB 1.854 43.878 42.059 -0.059 0.000 1.268 313 L HN 0.212 nan 8.230 nan 0.000 0.428 314 T N -2.465 112.090 114.554 0.002 0.000 2.807 314 T HA 0.590 4.941 4.350 0.001 0.000 0.277 314 T C 0.759 175.467 174.700 0.014 0.000 1.006 314 T CA -0.160 61.944 62.100 0.007 0.000 1.006 314 T CB 1.593 70.464 68.868 0.005 0.000 1.274 314 T HN 0.895 nan 8.240 nan 0.000 0.569 315 G N 0.366 109.173 108.800 0.013 0.000 2.283 315 G HA2 -0.181 3.780 3.960 0.001 0.000 0.280 315 G HA3 -0.181 3.780 3.960 0.001 0.000 0.280 315 G C -0.130 174.781 174.900 0.018 0.000 1.029 315 G CA 0.490 45.598 45.100 0.014 0.000 0.840 315 G HN 0.834 nan 8.290 nan 0.000 0.505 316 L N 0.834 122.069 121.223 0.021 0.000 2.325 316 L HA 0.562 4.902 4.340 0.001 0.000 0.279 316 L C 1.389 178.270 176.870 0.018 0.000 1.054 316 L CA -0.438 54.417 54.840 0.026 0.000 0.804 316 L CB 1.527 43.607 42.059 0.035 0.000 1.200 316 L HN 0.385 nan 8.230 nan 0.000 0.436 317 S N 1.457 117.165 115.700 0.015 0.000 2.606 317 S HA 0.198 4.668 4.470 0.001 0.000 0.257 317 S C 1.243 175.849 174.600 0.009 0.000 1.327 317 S CA -0.044 58.161 58.200 0.008 0.000 0.984 317 S CB 1.105 64.306 63.200 0.002 0.000 0.941 317 S HN 0.714 nan 8.310 nan 0.000 0.576 318 A N -0.147 122.676 122.820 0.005 0.000 2.024 318 A HA -0.119 4.201 4.320 0.001 0.000 0.220 318 A C 2.154 179.740 177.584 0.005 0.000 1.164 318 A CA 1.743 53.783 52.037 0.005 0.000 0.643 318 A CB -1.018 17.983 19.000 0.001 0.000 0.806 318 A HN 0.977 nan 8.150 nan 0.000 0.451 319 E N -0.729 119.472 120.200 0.001 0.000 2.051 319 E HA -0.052 4.299 4.350 0.001 0.000 0.189 319 E C 2.075 178.681 176.600 0.009 0.000 0.979 319 E CA 0.765 57.163 56.400 -0.003 0.000 0.803 319 E CB -0.348 29.345 29.700 -0.012 0.000 0.761 319 E HN 0.495 nan 8.360 nan 0.000 0.451 320 G N 0.658 109.469 108.800 0.017 0.000 2.471 320 G HA2 -0.287 3.674 3.960 0.001 0.000 0.219 320 G HA3 -0.287 3.674 3.960 0.001 0.000 0.219 320 G C 1.414 176.340 174.900 0.044 0.000 1.125 320 G CA 0.647 45.770 45.100 0.037 0.000 0.775 320 G HN 0.289 nan 8.290 nan 0.000 0.548 321 Q N -0.052 119.766 119.800 0.031 0.000 2.137 321 Q HA 0.027 4.367 4.340 0.001 0.000 0.198 321 Q C 2.401 178.423 176.000 0.038 0.000 0.960 321 Q CA 0.953 56.775 55.803 0.031 0.000 0.847 321 Q CB -0.059 28.692 28.738 0.021 0.000 0.915 321 Q HN 0.401 nan 8.270 nan 0.000 0.448 322 K N -0.029 120.390 120.400 0.033 0.000 2.025 322 K HA -0.100 4.220 4.320 0.001 0.000 0.207 322 K C 2.083 178.727 176.600 0.073 0.000 1.049 322 K CA 1.106 57.417 56.287 0.040 0.000 0.933 322 K CB -0.160 32.348 32.500 0.014 0.000 0.714 322 K HN 0.225 nan 8.250 nan 0.000 0.438 323 A N 1.485 124.342 122.820 0.062 0.000 1.865 323 A HA -0.288 4.033 4.320 0.001 0.000 0.217 323 A C 2.171 179.831 177.584 0.126 0.000 1.191 323 A CA 1.792 53.887 52.037 0.097 0.000 0.623 323 A CB -0.763 18.283 19.000 0.077 0.000 0.826 323 A HN 0.409 nan 8.150 nan 0.000 0.444 324 Q N -0.671 119.184 119.800 0.091 0.000 2.112 324 Q HA -0.308 4.032 4.340 0.001 0.000 0.206 324 Q C 1.766 177.792 176.000 0.043 0.000 0.987 324 Q CA 2.347 58.190 55.803 0.067 0.000 0.858 324 Q CB -0.292 28.476 28.738 0.050 0.000 0.905 324 Q HN 0.654 nan 8.270 nan 0.000 0.420 325 D N -0.906 119.527 120.400 0.055 0.000 2.117 325 D HA -0.189 4.451 4.640 0.001 0.000 0.198 325 D C 1.771 178.095 176.300 0.040 0.000 0.982 325 D CA 1.228 55.252 54.000 0.040 0.000 0.828 325 D CB -0.359 40.470 40.800 0.048 0.000 0.967 325 D HN 0.425 nan 8.370 nan 0.000 0.464 326 Y N 0.526 120.809 120.300 -0.028 0.000 2.128 326 Y HA -0.201 4.350 4.550 0.001 0.000 0.284 326 Y C 2.107 177.968 175.900 -0.064 0.000 1.154 326 Y CA 1.530 59.608 58.100 -0.036 0.000 1.149 326 Y CB -0.554 37.886 38.460 -0.034 0.000 0.976 326 Y HN -0.096 nan 8.280 nan 0.000 0.505 327 V N -0.807 119.027 119.914 -0.133 0.000 2.343 327 V HA -0.371 3.749 4.120 0.001 0.000 0.247 327 V C 2.550 178.497 176.094 -0.245 0.000 1.051 327 V CA 1.997 64.116 62.300 -0.301 0.000 1.036 327 V CB -1.026 30.611 31.823 -0.310 0.000 0.654 327 V HN 0.659 nan 8.190 nan 0.000 0.451 328 C N -0.670 118.552 119.300 -0.129 0.000 2.446 328 C HA -0.048 4.412 4.460 0.001 0.000 0.279 328 C C 2.809 177.745 174.990 -0.089 0.000 1.366 328 C CA 0.596 59.568 59.018 -0.077 0.000 1.763 328 C CB -1.173 26.547 27.740 -0.034 0.000 1.929 328 C HN 0.491 nan 8.230 nan 0.000 0.509 329 R N -0.291 120.134 120.500 -0.126 0.000 2.161 329 R HA 0.073 4.413 4.340 0.001 0.000 0.213 329 R C 1.971 178.177 176.300 -0.156 0.000 1.055 329 R CA 0.415 56.446 56.100 -0.114 0.000 0.996 329 R CB -0.281 29.966 30.300 -0.088 0.000 0.901 329 R HN 0.344 nan 8.270 nan 0.000 0.456 330 L N 1.256 122.313 121.223 -0.276 0.000 1.989 330 L HA -0.120 4.221 4.340 0.001 0.000 0.211 330 L C -1.048 175.761 176.870 -0.101 0.000 1.071 330 L CA 2.069 56.750 54.840 -0.266 0.000 0.749 330 L CB -0.796 41.003 42.059 -0.432 0.000 0.890 330 L HN 0.026 nan 8.230 nan 0.000 0.431 331 P HA -0.177 nan 4.420 nan 0.000 0.214 331 P C -1.326 175.982 177.300 0.013 0.000 1.169 331 P CA 2.322 65.430 63.100 0.015 0.000 0.908 331 P CB -1.121 30.593 31.700 0.024 0.000 0.791 332 P HA -0.098 nan 4.420 nan 0.000 0.218 332 P C 1.565 178.862 177.300 -0.005 0.000 1.149 332 P CA 1.257 64.356 63.100 -0.002 0.000 0.817 332 P CB -0.306 31.389 31.700 -0.009 0.000 0.785 333 R N 0.238 120.727 120.500 -0.018 0.000 2.070 333 R HA -0.108 4.232 4.340 0.001 0.000 0.233 333 R C 2.119 178.417 176.300 -0.003 0.000 1.137 333 R CA 1.622 57.712 56.100 -0.017 0.000 0.945 333 R CB -0.858 29.418 30.300 -0.039 0.000 0.845 333 R HN 0.119 nan 8.270 nan 0.000 0.430 334 I N 0.353 120.927 120.570 0.008 0.000 2.226 334 I HA -0.252 3.918 4.170 0.001 0.000 0.245 334 I C 2.658 178.789 176.117 0.022 0.000 1.100 334 I CA 1.118 62.433 61.300 0.025 0.000 1.374 334 I CB -0.329 37.720 38.000 0.081 0.000 1.057 334 I HN 0.175 nan 8.210 nan 0.000 0.413 335 R N 1.371 121.888 120.500 0.028 0.000 2.096 335 R HA -0.178 4.163 4.340 0.001 0.000 0.240 335 R C 2.416 178.718 176.300 0.005 0.000 1.139 335 R CA 1.637 57.748 56.100 0.019 0.000 0.952 335 R CB -0.266 30.045 30.300 0.018 0.000 0.854 335 R HN 0.219 nan 8.270 nan 0.000 0.436 336 R N 0.050 120.551 120.500 0.002 0.000 2.070 336 R HA -0.132 4.209 4.340 0.001 0.000 0.232 336 R C 2.250 178.548 176.300 -0.004 0.000 1.138 336 R CA 1.399 57.498 56.100 -0.002 0.000 0.936 336 R CB -1.381 28.918 30.300 -0.002 0.000 0.839 336 R HN 0.254 nan 8.270 nan 0.000 0.429 337 L N 1.804 123.024 121.223 -0.004 0.000 1.990 337 L HA -0.178 4.163 4.340 0.001 0.000 0.213 337 L C 1.956 178.817 176.870 -0.015 0.000 1.072 337 L CA 1.917 56.752 54.840 -0.008 0.000 0.755 337 L CB -0.456 41.598 42.059 -0.008 0.000 0.889 337 L HN 0.212 nan 8.230 nan 0.000 0.432 338 E N -1.177 119.012 120.200 -0.019 0.000 2.299 338 E HA -0.167 4.184 4.350 0.001 0.000 0.193 338 E C 1.708 178.292 176.600 -0.027 0.000 0.998 338 E CA 0.759 57.142 56.400 -0.029 0.000 0.851 338 E CB 0.092 29.767 29.700 -0.042 0.000 0.795 338 E HN 0.725 nan 8.360 nan 0.000 0.492 339 E N 0.812 121.000 120.200 -0.019 0.000 2.502 339 E HA -0.080 4.270 4.350 0.001 0.000 0.194 339 E C 1.859 178.449 176.600 -0.017 0.000 1.062 339 E CA 0.070 56.458 56.400 -0.021 0.000 0.867 339 E CB 0.074 29.764 29.700 -0.016 0.000 0.888 339 E HN -0.024 nan 8.360 nan 0.000 0.510 340 R N 1.023 121.514 120.500 -0.015 0.000 2.299 340 R HA 0.169 4.509 4.340 0.001 0.000 0.197 340 R C 0.182 176.475 176.300 -0.011 0.000 0.971 340 R CA 0.464 56.557 56.100 -0.011 0.000 1.030 340 R CB -0.047 30.247 30.300 -0.009 0.000 0.932 340 R HN 0.190 nan 8.270 nan 0.000 0.477 341 A N 1.366 124.177 122.820 -0.015 0.000 2.563 341 A HA -0.143 4.177 4.320 0.001 0.000 0.256 341 A C 0.655 178.233 177.584 -0.009 0.000 1.056 341 A CA 0.470 52.499 52.037 -0.013 0.000 0.775 341 A CB 0.299 19.288 19.000 -0.019 0.000 0.973 341 A HN 0.590 nan 8.150 nan 0.000 0.516 342 Q N 2.364 122.160 119.800 -0.005 0.000 2.459 342 Q HA 0.124 4.465 4.340 0.001 0.000 0.260 342 Q C 1.799 177.799 176.000 0.000 0.000 0.828 342 Q CA 0.715 56.516 55.803 -0.003 0.000 0.987 342 Q CB 0.169 28.906 28.738 -0.002 0.000 1.216 342 Q HN 0.857 nan 8.270 nan 0.000 0.558 343 G N 1.305 110.106 108.800 0.001 0.000 2.511 343 G HA2 -0.321 3.640 3.960 0.001 0.000 0.216 343 G HA3 -0.321 3.640 3.960 0.001 0.000 0.216 343 G C 1.418 176.323 174.900 0.008 0.000 1.218 343 G CA 1.115 46.218 45.100 0.005 0.000 0.788 343 G HN 0.212 nan 8.290 nan 0.000 0.560 344 R N 0.907 121.412 120.500 0.008 0.000 2.066 344 R HA 0.156 4.496 4.340 0.001 0.000 0.232 344 R C 2.809 179.116 176.300 0.012 0.000 1.131 344 R CA 1.736 57.844 56.100 0.013 0.000 0.955 344 R CB -0.945 29.361 30.300 0.011 0.000 0.851 344 R HN 0.292 nan 8.270 nan 0.000 0.432 345 A N 1.009 123.831 122.820 0.004 0.000 1.885 345 A HA -0.325 3.996 4.320 0.001 0.000 0.215 345 A C 2.147 179.735 177.584 0.008 0.000 1.255 345 A CA 2.264 54.302 52.037 0.002 0.000 0.692 345 A CB -0.951 18.047 19.000 -0.004 0.000 0.842 345 A HN 0.452 nan 8.150 nan 0.000 0.465 346 K N -0.440 119.964 120.400 0.006 0.000 2.116 346 K HA -0.051 4.269 4.320 0.001 0.000 0.203 346 K C 0.820 177.426 176.600 0.011 0.000 1.052 346 K CA 1.252 57.544 56.287 0.009 0.000 0.952 346 K CB -0.040 32.464 32.500 0.006 0.000 0.729 346 K HN 0.635 nan 8.250 nan 0.000 0.446 347 E N 0.927 121.134 120.200 0.011 0.000 2.304 347 E HA 0.143 4.494 4.350 0.001 0.000 0.212 347 E C -0.957 175.652 176.600 0.016 0.000 1.185 347 E CA -0.531 55.876 56.400 0.012 0.000 1.326 347 E CB 0.914 30.620 29.700 0.009 0.000 1.283 347 E HN 0.238 nan 8.360 nan 0.000 0.440 348 A N 3.024 125.856 122.820 0.020 0.000 2.320 348 A HA 0.329 4.650 4.320 0.001 0.000 0.287 348 A C -1.983 175.616 177.584 0.025 0.000 1.181 348 A CA -1.389 50.664 52.037 0.027 0.000 0.831 348 A CB 0.179 19.200 19.000 0.035 0.000 1.102 348 A HN 0.052 nan 8.150 nan 0.000 0.513 349 P HA 0.213 nan 4.420 nan 0.000 0.274 349 P C -0.179 177.127 177.300 0.010 0.000 1.260 349 P CA -0.021 63.083 63.100 0.007 0.000 0.793 349 P CB 0.514 32.210 31.700 -0.007 0.000 1.048 350 T N 0.862 115.417 114.554 0.002 0.000 2.907 350 T HA 0.613 4.963 4.350 0.001 0.000 0.284 350 T C 0.151 174.831 174.700 -0.033 0.000 1.004 350 T CA -0.246 61.861 62.100 0.013 0.000 1.063 350 T CB 0.438 69.320 68.868 0.022 0.000 0.992 350 T HN 0.511 nan 8.240 nan 0.000 0.483 351 M N 3.481 123.061 119.600 -0.034 0.000 2.413 351 M HA 0.503 4.983 4.480 0.001 0.000 0.287 351 M C -2.998 173.209 176.300 -0.156 0.000 1.186 351 M CA -1.954 53.244 55.300 -0.170 0.000 0.927 351 M CB 2.746 35.127 32.600 -0.364 0.000 1.715 351 M HN 0.237 nan 8.290 nan 0.000 0.478 352 P HA 0.343 nan 4.420 nan 0.000 0.284 352 P C -1.623 175.471 177.300 -0.343 0.000 1.253 352 P CA 0.049 63.069 63.100 -0.133 0.000 0.800 352 P CB 0.470 32.110 31.700 -0.100 0.000 0.961 353 F N 0.797 120.687 119.950 -0.099 0.000 2.493 353 F HA 0.157 4.684 4.527 0.001 0.000 0.329 353 F C 1.904 177.618 175.800 -0.142 0.000 1.126 353 F CA -0.211 57.671 58.000 -0.196 0.000 0.937 353 F CB 1.737 40.630 39.000 -0.178 0.000 1.146 353 F HN 0.275 nan 8.300 nan 0.000 0.442 354 S N 2.279 117.933 115.700 -0.076 0.000 2.442 354 S HA -0.176 4.295 4.470 0.001 0.000 0.236 354 S C 1.568 176.213 174.600 0.075 0.000 1.007 354 S CA 0.648 58.839 58.200 -0.014 0.000 0.965 354 S CB -0.332 62.845 63.200 -0.038 0.000 0.773 354 S HN 0.706 nan 8.310 nan 0.000 0.504 355 W N 2.670 123.982 121.300 0.019 0.000 2.392 355 W HA 0.193 4.854 4.660 0.001 0.000 0.279 355 W C 1.660 178.069 176.519 -0.184 0.000 1.225 355 W CA 0.065 57.370 57.345 -0.065 0.000 1.233 355 W CB -0.783 28.689 29.460 0.021 0.000 1.122 355 W HN 0.523 nan 8.180 nan 0.000 0.561 356 I N -4.814 115.835 120.570 0.132 0.000 3.399 356 I HA 0.296 4.466 4.170 0.001 0.000 0.345 356 I C -0.320 175.888 176.117 0.152 0.000 1.512 356 I CA -0.775 60.564 61.300 0.066 0.000 1.047 356 I CB -1.092 37.018 38.000 0.183 0.000 1.552 356 I HN -0.256 nan 8.210 nan 0.000 0.494 357 F N 0.948 120.960 119.950 0.104 0.000 3.093 357 F HA -0.282 4.246 4.527 0.001 0.000 0.287 357 F C 0.649 176.479 175.800 0.050 0.000 0.882 357 F CA 1.232 59.269 58.000 0.061 0.000 1.063 357 F CB -2.358 36.660 39.000 0.031 0.000 1.097 357 F HN 0.589 nan 8.300 nan 0.000 0.604 358 D N -1.492 119.003 120.400 0.158 0.000 3.076 358 D HA -0.221 4.420 4.640 0.001 0.000 0.218 358 D C 0.750 177.115 176.300 0.109 0.000 1.156 358 D CA 1.109 55.166 54.000 0.096 0.000 0.921 358 D CB -0.577 40.259 40.800 0.061 0.000 1.113 358 D HN 0.545 nan 8.370 nan 0.000 0.418 359 R N 0.218 120.814 120.500 0.159 0.000 2.738 359 R HA 0.306 4.646 4.340 0.001 0.000 0.268 359 R C 0.816 177.206 176.300 0.150 0.000 1.062 359 R CA 0.157 56.341 56.100 0.140 0.000 1.158 359 R CB 0.612 31.005 30.300 0.155 0.000 1.046 359 R HN 0.187 nan 8.270 nan 0.000 0.493 360 Q N 0.944 120.816 119.800 0.120 0.000 2.274 360 Q HA 0.471 4.812 4.340 0.001 0.000 0.260 360 Q C -0.709 175.381 176.000 0.150 0.000 0.974 360 Q CA -0.851 55.029 55.803 0.128 0.000 0.876 360 Q CB 2.367 31.142 28.738 0.062 0.000 1.297 360 Q HN 0.433 nan 8.270 nan 0.000 0.446 361 V N -1.563 118.474 119.914 0.205 0.000 2.962 361 V HA 0.556 4.677 4.120 0.001 0.000 0.313 361 V C -0.686 175.503 176.094 0.159 0.000 1.099 361 V CA -1.225 61.179 62.300 0.172 0.000 0.971 361 V CB 1.897 33.816 31.823 0.160 0.000 1.028 361 V HN 0.692 nan 8.190 nan 0.000 0.430 362 K N 1.834 122.300 120.400 0.109 0.000 2.326 362 K HA 0.420 4.741 4.320 0.001 0.000 0.275 362 K C -0.593 176.072 176.600 0.107 0.000 1.018 362 K CA -0.483 55.856 56.287 0.087 0.000 0.962 362 K CB 0.873 33.410 32.500 0.062 0.000 0.953 362 K HN 0.647 nan 8.250 nan 0.000 0.475 363 L N 0.000 121.280 121.223 0.096 0.000 2.949 363 L HA 0.000 4.341 4.340 0.001 0.000 0.249 363 L CA 0.000 54.907 54.840 0.112 0.000 0.813 363 L CB 0.000 42.123 42.059 0.107 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502