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 2p1i_1_C DATA FIRST_RESID 47 DATA SEQUENCE MYPEVWNFYK KAEASFWTAE EIDLSSDLKD FEKLNVNEKH FIKHVLAFFA DATA SEQUENCE ASXXXXXENL ASKFLREVEI IEAKKFYSFQ IAVENIHSET YSLLIDNYIK DATA SEQUENCE DEKERLNLFH AIENIPAIKN KALWAAKWIN DTNSFAERIV ANACVEGILF DATA SEQUENCE SGSFCAIFWF KKQNKLHGLT FSNELISRDE GLHTDFNcLI YSLXXNKLPE DATA SEQUENCE NVVQNIVKEA VEVERSFICE SLPCDLIGMN SRLMSQYIEF VADRLLEcLG DATA SEQUENCE CSKVFHSKNP FNW 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 47 M HA 0.000 nan 4.480 nan 0.000 0.227 47 M C 0.000 176.303 176.300 0.005 0.000 1.140 47 M CA 0.000 55.335 55.300 0.059 0.000 0.988 47 M CB 0.000 32.608 32.600 0.014 0.000 1.302 48 Y N 2.251 122.563 120.300 0.020 0.000 2.751 48 Y HA 0.461 5.011 4.550 0.001 0.000 0.333 48 Y C -1.568 174.384 175.900 0.087 0.000 1.122 48 Y CA -1.637 56.490 58.100 0.045 0.000 1.367 48 Y CB -0.273 38.226 38.460 0.065 0.000 1.242 48 Y HN 0.414 nan 8.280 nan 0.000 0.505 49 P HA -0.180 nan 4.420 nan 0.000 0.221 49 P C 1.099 178.478 177.300 0.131 0.000 1.150 49 P CA 1.247 64.433 63.100 0.144 0.000 0.800 49 P CB 0.628 32.359 31.700 0.053 0.000 0.787 50 E N -0.024 120.214 120.200 0.065 0.000 2.076 50 E HA -0.073 4.277 4.350 0.001 0.000 0.190 50 E C 2.046 178.611 176.600 -0.060 0.000 0.979 50 E CA 0.517 56.884 56.400 -0.054 0.000 0.807 50 E CB -0.275 29.365 29.700 -0.099 0.000 0.761 50 E HN -0.116 nan 8.360 nan 0.000 0.454 51 V N 0.988 120.959 119.914 0.096 0.000 2.407 51 V HA -0.233 3.887 4.120 0.001 0.000 0.248 51 V C 1.894 178.193 176.094 0.341 0.000 1.055 51 V CA 1.656 64.091 62.300 0.225 0.000 1.049 51 V CB -0.562 31.421 31.823 0.267 0.000 0.662 51 V HN 0.576 nan 8.190 nan 0.000 0.455 52 W N 0.880 122.269 121.300 0.148 0.000 2.425 52 W HA -0.144 4.517 4.660 0.000 0.000 0.277 52 W C 2.162 178.794 176.519 0.188 0.000 1.231 52 W CA 1.361 58.797 57.345 0.152 0.000 1.248 52 W CB -0.192 29.315 29.460 0.078 0.000 1.117 52 W HN 0.411 nan 8.180 nan 0.000 0.568 53 N N 0.052 118.795 118.700 0.072 0.000 2.309 53 N HA -0.171 4.570 4.740 0.001 0.000 0.182 53 N C 1.698 177.270 175.510 0.102 0.000 1.018 53 N CA 1.386 54.435 53.050 -0.002 0.000 0.876 53 N CB -1.004 37.440 38.487 -0.071 0.000 0.972 53 N HN 0.239 nan 8.380 nan 0.000 0.434 54 F N -0.142 119.862 119.950 0.090 0.000 2.293 54 F HA -0.142 4.385 4.527 0.000 0.000 0.297 54 F C 2.400 178.391 175.800 0.318 0.000 1.089 54 F CA 0.167 58.279 58.000 0.185 0.000 1.377 54 F CB -0.024 39.051 39.000 0.125 0.000 1.051 54 F HN 0.002 nan 8.300 nan 0.000 0.511 55 Y N 1.337 121.762 120.300 0.208 0.000 2.184 55 Y HA -0.188 4.362 4.550 0.001 0.000 0.290 55 Y C 2.151 177.780 175.900 -0.452 0.000 1.129 55 Y CA 1.541 59.521 58.100 -0.199 0.000 1.144 55 Y CB -0.333 37.786 38.460 -0.568 0.000 0.995 55 Y HN -0.275 nan 8.280 nan 0.000 0.513 56 K N 0.629 120.876 120.400 -0.254 0.000 2.280 56 K HA -0.140 4.180 4.320 0.001 0.000 0.202 56 K C 1.897 178.411 176.600 -0.144 0.000 1.047 56 K CA 1.372 57.525 56.287 -0.223 0.000 0.942 56 K CB -0.164 32.253 32.500 -0.138 0.000 0.739 56 K HN 0.255 nan 8.250 nan 0.000 0.457 57 K N -0.413 119.964 120.400 -0.038 0.000 2.242 57 K HA 0.201 4.521 4.320 0.001 0.000 0.200 57 K C 1.669 178.296 176.600 0.044 0.000 1.050 57 K CA 0.854 57.176 56.287 0.059 0.000 0.981 57 K CB -0.053 32.558 32.500 0.184 0.000 0.795 57 K HN 0.008 nan 8.250 nan 0.000 0.477 58 A N 1.406 124.209 122.820 -0.028 0.000 1.845 58 A HA -0.206 4.114 4.320 0.001 0.000 0.215 58 A C 2.167 179.719 177.584 -0.052 0.000 1.195 58 A CA 1.893 53.908 52.037 -0.037 0.000 0.616 58 A CB -0.789 18.055 19.000 -0.261 0.000 0.832 58 A HN 0.560 nan 8.150 nan 0.000 0.443 59 E N 0.116 119.951 120.200 -0.607 0.000 2.077 59 E HA -0.116 4.234 4.350 0.001 0.000 0.193 59 E C 1.846 178.407 176.600 -0.065 0.000 0.989 59 E CA 1.132 57.179 56.400 -0.589 0.000 0.800 59 E CB -0.241 28.815 29.700 -1.073 0.000 0.746 59 E HN 0.468 nan 8.360 nan 0.000 0.452 60 A N 0.222 123.004 122.820 -0.063 0.000 2.235 60 A HA 0.045 4.365 4.320 0.001 0.000 0.208 60 A C 1.808 179.465 177.584 0.122 0.000 1.172 60 A CA 0.826 52.886 52.037 0.039 0.000 0.786 60 A CB -0.059 18.953 19.000 0.021 0.000 0.804 60 A HN 0.173 nan 8.150 nan 0.000 0.479 61 S N -1.433 114.375 115.700 0.180 0.000 2.749 61 S HA 0.319 4.789 4.470 0.001 0.000 0.246 61 S C -0.056 174.776 174.600 0.387 0.000 1.023 61 S CA -0.723 57.617 58.200 0.233 0.000 1.012 61 S CB -0.527 62.782 63.200 0.182 0.000 0.942 61 S HN 0.438 nan 8.310 nan 0.000 0.531 62 F N 3.943 124.021 119.950 0.213 0.000 2.595 62 F HA 0.357 4.885 4.527 0.001 0.000 0.359 62 F C 0.109 176.068 175.800 0.264 0.000 1.147 62 F CA 0.647 58.758 58.000 0.187 0.000 1.341 62 F CB 0.434 39.525 39.000 0.151 0.000 1.104 62 F HN 0.383 nan 8.300 nan 0.000 0.603 63 W N 4.267 125.189 121.300 -0.629 0.000 3.059 63 W HA 0.508 5.169 4.660 0.001 0.000 0.329 63 W C -2.148 174.002 176.519 -0.615 0.000 1.246 63 W CA -0.924 56.146 57.345 -0.458 0.000 1.190 63 W CB 0.819 30.145 29.460 -0.225 0.000 1.423 63 W HN 0.622 nan 8.180 nan 0.000 0.571 64 T N -0.148 114.288 114.554 -0.197 0.000 2.883 64 T HA 0.534 4.885 4.350 0.001 0.000 0.296 64 T C 0.809 175.468 174.700 -0.068 0.000 1.117 64 T CA 0.336 62.230 62.100 -0.345 0.000 1.006 64 T CB 1.729 70.436 68.868 -0.268 0.000 1.191 64 T HN 0.755 nan 8.240 nan 0.000 0.508 65 A N 1.325 124.056 122.820 -0.148 0.000 2.125 65 A HA -0.003 4.317 4.320 0.001 0.000 0.219 65 A C 1.806 179.402 177.584 0.020 0.000 1.156 65 A CA 1.306 53.320 52.037 -0.039 0.000 0.671 65 A CB -0.415 18.527 19.000 -0.095 0.000 0.794 65 A HN 0.851 nan 8.150 nan 0.000 0.459 66 E N -0.110 120.097 120.200 0.012 0.000 2.347 66 E HA -0.161 4.189 4.350 0.001 0.000 0.196 66 E C 1.272 177.916 176.600 0.072 0.000 1.008 66 E CA 0.930 57.348 56.400 0.030 0.000 0.852 66 E CB -0.182 29.527 29.700 0.015 0.000 0.783 66 E HN 0.722 nan 8.360 nan 0.000 0.505 67 E N 0.220 120.492 120.200 0.121 0.000 2.516 67 E HA -0.059 4.291 4.350 0.001 0.000 0.199 67 E C 1.396 178.137 176.600 0.235 0.000 1.069 67 E CA 0.287 56.789 56.400 0.170 0.000 0.876 67 E CB 0.192 30.020 29.700 0.213 0.000 0.843 67 E HN 0.158 nan 8.360 nan 0.000 0.530 68 I N -0.222 120.455 120.570 0.178 0.000 2.947 68 I HA 0.033 4.204 4.170 0.001 0.000 0.263 68 I C -0.134 176.047 176.117 0.108 0.000 1.130 68 I CA 0.307 61.733 61.300 0.210 0.000 1.448 68 I CB -0.930 37.121 38.000 0.085 0.000 1.222 68 I HN -0.055 nan 8.210 nan 0.000 0.453 69 D N 2.308 122.733 120.400 0.042 0.000 3.301 69 D HA -0.182 4.459 4.640 0.001 0.000 0.220 69 D C 0.681 176.960 176.300 -0.035 0.000 1.173 69 D CA 0.358 54.361 54.000 0.004 0.000 0.974 69 D CB -0.950 39.858 40.800 0.013 0.000 0.853 69 D HN 0.240 nan 8.370 nan 0.000 0.396 70 L N 0.591 121.764 121.223 -0.084 0.000 2.786 70 L HA -0.045 4.295 4.340 0.001 0.000 0.250 70 L C 2.264 179.125 176.870 -0.015 0.000 1.151 70 L CA 0.377 55.080 54.840 -0.228 0.000 0.910 70 L CB -0.327 41.620 42.059 -0.186 0.000 1.082 70 L HN 0.327 nan 8.230 nan 0.000 0.433 71 S N -0.042 115.675 115.700 0.029 0.000 2.402 71 S HA -0.201 4.270 4.470 0.001 0.000 0.233 71 S C 2.009 176.671 174.600 0.102 0.000 1.030 71 S CA 2.149 60.381 58.200 0.054 0.000 1.003 71 S CB 0.072 63.288 63.200 0.028 0.000 0.813 71 S HN 0.583 nan 8.310 nan 0.000 0.477 72 S N -0.115 115.707 115.700 0.203 0.000 2.502 72 S HA 0.248 4.719 4.470 0.001 0.000 0.215 72 S C -0.278 174.345 174.600 0.039 0.000 1.009 72 S CA -0.271 57.999 58.200 0.118 0.000 0.908 72 S CB 0.338 63.594 63.200 0.093 0.000 0.801 72 S HN 0.453 nan 8.310 nan 0.000 0.505 73 D N 1.109 121.494 120.400 -0.025 0.000 2.552 73 D HA 0.263 4.903 4.640 0.001 0.000 0.285 73 D C -0.054 175.862 176.300 -0.640 0.000 1.206 73 D CA -0.122 53.574 54.000 -0.507 0.000 0.826 73 D CB 1.279 41.650 40.800 -0.715 0.000 1.179 73 D HN 0.122 nan 8.370 nan 0.000 0.508 74 L N 0.644 121.697 121.223 -0.283 0.000 2.556 74 L HA 0.139 4.479 4.340 0.001 0.000 0.226 74 L C 1.804 178.613 176.870 -0.101 0.000 1.089 74 L CA 0.793 55.478 54.840 -0.259 0.000 0.864 74 L CB 0.202 42.139 42.059 -0.202 0.000 1.067 74 L HN -0.133 nan 8.230 nan 0.000 0.477 75 K N 0.040 120.380 120.400 -0.099 0.000 2.097 75 K HA -0.131 4.189 4.320 0.001 0.000 0.206 75 K C 1.345 177.917 176.600 -0.047 0.000 1.049 75 K CA 1.589 57.843 56.287 -0.054 0.000 0.933 75 K CB -0.481 31.987 32.500 -0.053 0.000 0.717 75 K HN 0.359 nan 8.250 nan 0.000 0.442 76 D N 0.434 120.782 120.400 -0.088 0.000 2.144 76 D HA -0.110 4.530 4.640 0.001 0.000 0.200 76 D C 1.680 177.978 176.300 -0.004 0.000 0.978 76 D CA 0.649 54.616 54.000 -0.055 0.000 0.833 76 D CB -0.363 40.375 40.800 -0.103 0.000 0.961 76 D HN 0.117 nan 8.370 nan 0.000 0.470 77 F N 1.494 121.337 119.950 -0.178 0.000 2.234 77 F HA -0.096 4.431 4.527 0.001 0.000 0.299 77 F C 2.006 177.773 175.800 -0.055 0.000 1.087 77 F CA 0.988 58.913 58.000 -0.126 0.000 1.340 77 F CB 0.344 39.157 39.000 -0.313 0.000 1.031 77 F HN -0.212 nan 8.300 nan 0.000 0.500 78 E N 0.201 120.440 120.200 0.064 0.000 2.158 78 E HA -0.114 4.237 4.350 0.001 0.000 0.191 78 E C 1.985 178.569 176.600 -0.027 0.000 0.982 78 E CA 0.691 57.103 56.400 0.019 0.000 0.823 78 E CB -0.289 29.434 29.700 0.038 0.000 0.766 78 E HN 0.411 nan 8.360 nan 0.000 0.468 79 K N 0.155 120.540 120.400 -0.025 0.000 2.365 79 K HA -0.013 4.307 4.320 0.001 0.000 0.197 79 K C 0.788 177.373 176.600 -0.025 0.000 1.042 79 K CA -0.220 56.054 56.287 -0.022 0.000 0.987 79 K CB 0.133 32.624 32.500 -0.014 0.000 0.779 79 K HN -0.045 nan 8.250 nan 0.000 0.484 80 L N 1.841 123.034 121.223 -0.049 0.000 2.453 80 L HA -0.089 4.252 4.340 0.001 0.000 0.274 80 L C 0.532 177.377 176.870 -0.042 0.000 1.270 80 L CA 0.723 55.542 54.840 -0.035 0.000 0.822 80 L CB 0.064 42.044 42.059 -0.131 0.000 1.091 80 L HN 0.312 nan 8.230 nan 0.000 0.546 81 N N -0.492 118.207 118.700 -0.001 0.000 2.489 81 N HA 0.194 4.934 4.740 0.001 0.000 0.284 81 N C 1.046 176.546 175.510 -0.017 0.000 1.158 81 N CA -0.097 52.949 53.050 -0.007 0.000 0.965 81 N CB 1.473 39.967 38.487 0.012 0.000 1.195 81 N HN 0.403 nan 8.380 nan 0.000 0.506 82 V N -0.143 119.758 119.914 -0.022 0.000 2.277 82 V HA -0.376 3.745 4.120 0.001 0.000 0.255 82 V C 1.683 177.773 176.094 -0.006 0.000 1.074 82 V CA 1.931 64.217 62.300 -0.023 0.000 1.058 82 V CB -1.001 30.802 31.823 -0.033 0.000 0.656 82 V HN 0.727 nan 8.190 nan 0.000 0.449 83 N N 1.230 119.934 118.700 0.007 0.000 2.305 83 N HA -0.076 4.665 4.740 0.001 0.000 0.179 83 N C 1.612 177.253 175.510 0.218 0.000 1.019 83 N CA 1.313 54.380 53.050 0.028 0.000 0.869 83 N CB -0.256 38.224 38.487 -0.011 0.000 1.000 83 N HN 0.889 nan 8.380 nan 0.000 0.431 84 E N 1.142 121.450 120.200 0.180 0.000 2.322 84 E HA 0.026 4.376 4.350 0.001 0.000 0.195 84 E C 1.027 177.763 176.600 0.227 0.000 1.198 84 E CA 0.428 57.005 56.400 0.295 0.000 1.132 84 E CB 0.191 30.076 29.700 0.309 0.000 1.213 84 E HN 0.186 nan 8.360 nan 0.000 0.450 85 K N 0.033 120.529 120.400 0.160 0.000 2.424 85 K HA -0.009 4.311 4.320 0.001 0.000 0.198 85 K C 1.767 178.496 176.600 0.215 0.000 1.190 85 K CA 0.380 56.640 56.287 -0.046 0.000 0.935 85 K CB 0.344 32.763 32.500 -0.135 0.000 1.087 85 K HN 0.286 nan 8.250 nan 0.000 0.524 86 H N -0.630 118.544 119.070 0.173 0.000 2.586 86 H HA 0.061 4.617 4.556 0.001 0.000 0.273 86 H C 1.232 176.738 175.328 0.295 0.000 0.997 86 H CA -0.098 56.092 56.048 0.238 0.000 1.177 86 H CB -0.067 29.825 29.762 0.216 0.000 1.471 86 H HN 0.144 nan 8.280 nan 0.000 0.538 87 F N 1.449 121.536 119.950 0.227 0.000 2.098 87 F HA 0.013 4.540 4.527 0.001 0.000 0.294 87 F C 1.859 177.715 175.800 0.093 0.000 1.107 87 F CA 0.986 59.037 58.000 0.085 0.000 1.234 87 F CB -0.332 38.786 39.000 0.197 0.000 1.002 87 F HN 0.070 nan 8.300 nan 0.000 0.472 88 I N 1.247 122.002 120.570 0.308 0.000 2.163 88 I HA -0.348 3.823 4.170 0.001 0.000 0.243 88 I C 2.281 178.411 176.117 0.021 0.000 1.085 88 I CA 1.754 63.142 61.300 0.146 0.000 1.347 88 I CB -0.715 37.411 38.000 0.211 0.000 1.044 88 I HN 0.070 nan 8.210 nan 0.000 0.408 89 K N -0.682 119.786 120.400 0.113 0.000 2.113 89 K HA -0.226 4.094 4.320 0.001 0.000 0.208 89 K C 2.163 178.603 176.600 -0.266 0.000 1.047 89 K CA 1.422 57.702 56.287 -0.011 0.000 0.928 89 K CB -0.376 32.165 32.500 0.068 0.000 0.716 89 K HN 0.486 nan 8.250 nan 0.000 0.446 90 H N -0.403 118.512 119.070 -0.258 0.000 2.384 90 H HA 0.017 4.573 4.556 0.001 0.000 0.300 90 H C 2.273 177.383 175.328 -0.364 0.000 1.057 90 H CA 0.782 56.614 56.048 -0.359 0.000 1.370 90 H CB -0.030 29.448 29.762 -0.472 0.000 1.417 90 H HN -0.057 nan 8.280 nan 0.000 0.527 91 V N 1.602 121.319 119.914 -0.328 0.000 2.343 91 V HA -0.231 3.889 4.120 0.001 0.000 0.247 91 V C 2.506 178.565 176.094 -0.057 0.000 1.051 91 V CA 1.390 63.536 62.300 -0.256 0.000 1.036 91 V CB -0.456 31.169 31.823 -0.330 0.000 0.654 91 V HN 0.246 nan 8.190 nan 0.000 0.451 92 L N -0.007 121.152 121.223 -0.106 0.000 2.093 92 L HA -0.078 4.263 4.340 0.001 0.000 0.208 92 L C 2.618 179.353 176.870 -0.225 0.000 1.085 92 L CA 1.564 56.339 54.840 -0.108 0.000 0.755 92 L CB -0.895 41.120 42.059 -0.074 0.000 0.904 92 L HN 0.356 nan 8.230 nan 0.000 0.435 93 A N -0.586 121.997 122.820 -0.395 0.000 2.067 93 A HA -0.148 4.172 4.320 0.001 0.000 0.217 93 A C 2.106 179.340 177.584 -0.583 0.000 1.156 93 A CA 0.760 52.259 52.037 -0.897 0.000 0.683 93 A CB -0.536 17.750 19.000 -1.191 0.000 0.808 93 A HN 0.398 nan 8.150 nan 0.000 0.455 94 F N -0.861 118.815 119.950 -0.457 0.000 2.187 94 F HA 0.030 4.558 4.527 0.001 0.000 0.295 94 F C 1.719 177.299 175.800 -0.367 0.000 1.091 94 F CA 1.009 58.767 58.000 -0.403 0.000 1.308 94 F CB -0.280 38.462 39.000 -0.431 0.000 1.030 94 F HN 0.202 nan 8.300 nan 0.000 0.487 95 F N 0.868 120.502 119.950 -0.526 0.000 2.202 95 F HA -0.013 4.514 4.527 0.001 0.000 0.301 95 F C 1.904 177.318 175.800 -0.644 0.000 1.082 95 F CA 1.065 58.571 58.000 -0.823 0.000 1.313 95 F CB -0.848 37.286 39.000 -1.443 0.000 1.024 95 F HN 0.003 nan 8.300 nan 0.000 0.495 96 A N -0.926 121.741 122.820 -0.255 0.000 3.157 96 A HA 0.677 4.997 4.320 0.001 0.000 0.276 96 A C 0.835 178.434 177.584 0.025 0.000 1.524 96 A CA 0.544 52.569 52.037 -0.020 0.000 1.236 96 A CB -0.791 18.347 19.000 0.231 0.000 1.173 96 A HN 0.279 nan 8.150 nan 0.000 0.595 97 A N -0.261 122.488 122.820 -0.118 0.000 1.690 97 A HA 0.502 4.822 4.320 0.001 0.000 0.213 97 A C 1.211 178.739 177.584 -0.093 0.000 1.785 97 A CA 0.896 52.868 52.037 -0.108 0.000 1.230 97 A CB -0.397 18.451 19.000 -0.252 0.000 1.175 97 A HN 0.651 nan 8.150 nan 0.000 0.468 105 N N 3.196 121.928 118.700 0.054 0.000 2.434 105 N HA 0.388 5.129 4.740 0.001 0.000 0.272 105 N C 0.788 176.352 175.510 0.090 0.000 1.040 105 N CA 0.040 53.124 53.050 0.055 0.000 0.956 105 N CB 1.208 39.710 38.487 0.024 0.000 1.108 105 N HN 0.382 nan 8.380 nan 0.000 0.481 106 L N 0.071 121.372 121.223 0.130 0.000 2.865 106 L HA 0.563 4.903 4.340 0.001 0.000 0.167 106 L C 1.682 178.753 176.870 0.334 0.000 1.135 106 L CA -0.277 54.704 54.840 0.236 0.000 0.895 106 L CB -0.465 41.746 42.059 0.254 0.000 1.643 106 L HN 0.392 nan 8.230 nan 0.000 0.518 107 A N 0.457 123.416 122.820 0.232 0.000 1.972 107 A HA -0.140 4.180 4.320 0.001 0.000 0.219 107 A C 2.351 180.014 177.584 0.131 0.000 1.169 107 A CA 2.187 54.339 52.037 0.191 0.000 0.635 107 A CB -0.903 18.199 19.000 0.169 0.000 0.810 107 A HN 0.556 nan 8.150 nan 0.000 0.446 108 S N -0.967 114.788 115.700 0.092 0.000 2.447 108 S HA -0.083 4.388 4.470 0.001 0.000 0.233 108 S C 1.974 176.557 174.600 -0.028 0.000 1.006 108 S CA 1.046 59.267 58.200 0.036 0.000 0.957 108 S CB -0.229 62.985 63.200 0.024 0.000 0.773 108 S HN 0.497 nan 8.310 nan 0.000 0.507 109 K N 0.253 120.614 120.400 -0.065 0.000 2.103 109 K HA 0.005 4.325 4.320 0.001 0.000 0.204 109 K C 1.438 177.738 176.600 -0.499 0.000 1.052 109 K CA 1.091 57.200 56.287 -0.296 0.000 0.945 109 K CB -0.392 31.856 32.500 -0.420 0.000 0.722 109 K HN 0.468 nan 8.250 nan 0.000 0.443 110 F N 1.057 120.854 119.950 -0.255 0.000 2.416 110 F HA 0.045 4.572 4.527 0.000 0.000 0.296 110 F C 2.199 177.830 175.800 -0.281 0.000 1.099 110 F CA 0.257 58.044 58.000 -0.354 0.000 1.427 110 F CB -0.468 38.148 39.000 -0.640 0.000 1.079 110 F HN -0.123 nan 8.300 nan 0.000 0.536 111 L N 0.348 121.546 121.223 -0.041 0.000 2.043 111 L HA -0.260 4.081 4.340 0.001 0.000 0.212 111 L C 2.714 179.624 176.870 0.065 0.000 1.075 111 L CA 1.804 56.689 54.840 0.076 0.000 0.752 111 L CB -0.454 41.663 42.059 0.097 0.000 0.891 111 L HN 0.195 nan 8.230 nan 0.000 0.432 112 R N -0.070 120.424 120.500 -0.009 0.000 2.127 112 R HA -0.097 4.244 4.340 0.001 0.000 0.217 112 R C 1.902 178.197 176.300 -0.008 0.000 1.074 112 R CA 0.920 57.013 56.100 -0.013 0.000 0.991 112 R CB 0.029 30.299 30.300 -0.051 0.000 0.895 112 R HN 0.369 nan 8.270 nan 0.000 0.450 113 E N 0.560 120.723 120.200 -0.062 0.000 2.008 113 E HA -0.032 4.319 4.350 0.001 0.000 0.191 113 E C 0.194 176.944 176.600 0.250 0.000 0.986 113 E CA 1.019 57.411 56.400 -0.014 0.000 0.807 113 E CB 0.087 29.541 29.700 -0.409 0.000 0.766 113 E HN 0.072 nan 8.360 nan 0.000 0.450 114 V N 3.700 123.829 119.914 0.359 0.000 2.416 114 V HA -0.043 4.078 4.120 0.001 0.000 0.267 114 V C 0.502 176.743 176.094 0.243 0.000 1.007 114 V CA 0.462 63.007 62.300 0.408 0.000 1.102 114 V CB 0.035 32.167 31.823 0.516 0.000 1.035 114 V HN 0.178 nan 8.190 nan 0.000 0.473 115 E N 4.837 125.138 120.200 0.168 0.000 2.330 115 E HA 0.215 4.565 4.350 0.001 0.000 0.210 115 E C -0.076 176.549 176.600 0.042 0.000 1.256 115 E CA 0.179 56.640 56.400 0.103 0.000 1.346 115 E CB 0.002 29.755 29.700 0.088 0.000 1.308 115 E HN 0.763 nan 8.360 nan 0.000 0.441 116 I N -0.078 120.506 120.570 0.023 0.000 2.410 116 I HA 0.229 4.400 4.170 0.001 0.000 0.286 116 I C 1.528 177.649 176.117 0.007 0.000 1.009 116 I CA -0.627 60.609 61.300 -0.108 0.000 1.111 116 I CB 1.272 39.020 38.000 -0.421 0.000 1.262 116 I HN -0.128 nan 8.210 nan 0.000 0.443 117 I N 3.434 124.017 120.570 0.022 0.000 2.113 117 I HA -0.338 3.833 4.170 0.001 0.000 0.242 117 I C 2.035 178.230 176.117 0.129 0.000 1.057 117 I CA 1.865 63.204 61.300 0.066 0.000 1.314 117 I CB -0.350 37.662 38.000 0.020 0.000 1.022 117 I HN 0.669 nan 8.210 nan 0.000 0.408 118 E N 1.094 121.380 120.200 0.142 0.000 2.160 118 E HA -0.199 4.151 4.350 0.001 0.000 0.195 118 E C 2.146 178.960 176.600 0.358 0.000 0.991 118 E CA 1.546 58.152 56.400 0.343 0.000 0.810 118 E CB -0.395 29.531 29.700 0.378 0.000 0.742 118 E HN 0.619 nan 8.360 nan 0.000 0.466 119 A N 0.910 123.897 122.820 0.278 0.000 1.887 119 A HA -0.063 4.257 4.320 0.001 0.000 0.212 119 A C 1.853 179.675 177.584 0.398 0.000 1.198 119 A CA 0.963 53.216 52.037 0.361 0.000 0.628 119 A CB -0.165 19.059 19.000 0.374 0.000 0.847 119 A HN 0.054 nan 8.150 nan 0.000 0.449 120 K N -0.010 120.623 120.400 0.388 0.000 2.059 120 K HA -0.264 4.056 4.320 0.001 0.000 0.212 120 K C 2.101 178.894 176.600 0.321 0.000 1.050 120 K CA 1.986 58.496 56.287 0.371 0.000 0.927 120 K CB -0.194 32.451 32.500 0.240 0.000 0.714 120 K HN 0.249 nan 8.250 nan 0.000 0.447 121 K N 0.494 121.051 120.400 0.262 0.000 2.059 121 K HA -0.182 4.138 4.320 0.001 0.000 0.212 121 K C 1.801 178.616 176.600 0.359 0.000 1.050 121 K CA 1.602 58.023 56.287 0.222 0.000 0.927 121 K CB -0.442 32.102 32.500 0.073 0.000 0.714 121 K HN 0.134 nan 8.250 nan 0.000 0.447 122 F N -0.698 119.329 119.950 0.129 0.000 2.146 122 F HA -0.167 4.361 4.527 0.001 0.000 0.298 122 F C 1.599 177.298 175.800 -0.169 0.000 1.096 122 F CA 1.302 59.237 58.000 -0.109 0.000 1.275 122 F CB -0.185 38.415 39.000 -0.667 0.000 1.008 122 F HN 0.051 nan 8.300 nan 0.000 0.480 123 Y N 0.476 120.846 120.300 0.117 0.000 2.163 123 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 123 Y C 3.062 178.973 175.900 0.018 0.000 1.136 123 Y CA 1.348 59.482 58.100 0.057 0.000 1.147 123 Y CB -1.430 37.142 38.460 0.188 0.000 0.987 123 Y HN 0.183 nan 8.280 nan 0.000 0.509 124 S N -0.842 115.011 115.700 0.254 0.000 2.442 124 S HA -0.232 4.239 4.470 0.001 0.000 0.236 124 S C 1.870 176.535 174.600 0.108 0.000 1.007 124 S CA 1.092 59.391 58.200 0.164 0.000 0.965 124 S CB -1.037 62.265 63.200 0.170 0.000 0.773 124 S HN 0.401 nan 8.310 nan 0.000 0.504 125 F N 1.569 121.463 119.950 -0.094 0.000 2.473 125 F HA 0.274 4.801 4.527 0.000 0.000 0.294 125 F C 2.573 178.172 175.800 -0.334 0.000 1.103 125 F CA 0.405 58.275 58.000 -0.216 0.000 1.442 125 F CB -0.202 38.592 39.000 -0.343 0.000 1.097 125 F HN 0.168 nan 8.300 nan 0.000 0.547 126 Q N 0.314 119.945 119.800 -0.281 0.000 2.050 126 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 126 Q C 2.288 178.095 176.000 -0.321 0.000 0.980 126 Q CA 2.267 57.799 55.803 -0.451 0.000 0.840 126 Q CB -0.279 28.231 28.738 -0.380 0.000 0.898 126 Q HN 0.460 nan 8.270 nan 0.000 0.424 127 I N 0.512 120.973 120.570 -0.181 0.000 2.163 127 I HA -0.343 3.828 4.170 0.001 0.000 0.243 127 I C 2.389 178.384 176.117 -0.204 0.000 1.085 127 I CA 1.095 62.318 61.300 -0.130 0.000 1.347 127 I CB -0.510 37.461 38.000 -0.049 0.000 1.044 127 I HN 0.194 nan 8.210 nan 0.000 0.408 128 A N 0.597 123.259 122.820 -0.262 0.000 1.873 128 A HA -0.288 4.032 4.320 0.001 0.000 0.219 128 A C 2.348 179.655 177.584 -0.462 0.000 1.269 128 A CA 2.997 54.825 52.037 -0.348 0.000 0.671 128 A CB -1.436 17.275 19.000 -0.481 0.000 0.842 128 A HN 0.264 nan 8.150 nan 0.000 0.460 129 V N -0.207 119.333 119.914 -0.623 0.000 2.568 129 V HA -0.265 3.855 4.120 0.001 0.000 0.253 129 V C 2.305 177.880 176.094 -0.864 0.000 1.072 129 V CA 2.342 64.183 62.300 -0.767 0.000 1.084 129 V CB -0.980 30.457 31.823 -0.643 0.000 0.676 129 V HN 0.641 nan 8.190 nan 0.000 0.469 130 E N 0.063 119.965 120.200 -0.498 0.000 2.216 130 E HA -0.108 4.242 4.350 0.001 0.000 0.192 130 E C 2.073 178.592 176.600 -0.135 0.000 0.988 130 E CA 0.789 57.056 56.400 -0.222 0.000 0.834 130 E CB -0.106 29.579 29.700 -0.025 0.000 0.772 130 E HN 0.738 nan 8.360 nan 0.000 0.479 131 N N 0.457 119.032 118.700 -0.208 0.000 2.216 131 N HA -0.076 4.665 4.740 0.001 0.000 0.183 131 N C 1.880 177.261 175.510 -0.215 0.000 1.017 131 N CA 0.598 53.552 53.050 -0.160 0.000 0.861 131 N CB 0.061 38.454 38.487 -0.158 0.000 0.986 131 N HN 0.099 nan 8.380 nan 0.000 0.428 132 I N 0.802 121.140 120.570 -0.386 0.000 2.361 132 I HA -0.273 3.897 4.170 0.001 0.000 0.251 132 I C 1.804 177.686 176.117 -0.393 0.000 1.133 132 I CA 1.307 62.311 61.300 -0.494 0.000 1.413 132 I CB -0.480 37.029 38.000 -0.819 0.000 1.073 132 I HN 0.287 nan 8.210 nan 0.000 0.424 133 H N -0.110 118.764 119.070 -0.328 0.000 2.321 133 H HA -0.127 4.430 4.556 0.001 0.000 0.300 133 H C 2.611 177.903 175.328 -0.060 0.000 1.087 133 H CA 1.302 57.240 56.048 -0.183 0.000 1.319 133 H CB 0.132 29.879 29.762 -0.025 0.000 1.379 133 H HN 0.226 nan 8.280 nan 0.000 0.501 134 S N 0.280 116.058 115.700 0.129 0.000 2.353 134 S HA -0.228 4.243 4.470 0.001 0.000 0.222 134 S C 2.064 176.711 174.600 0.079 0.000 1.035 134 S CA 1.590 59.874 58.200 0.140 0.000 1.025 134 S CB -0.212 63.025 63.200 0.061 0.000 0.902 134 S HN 0.572 nan 8.310 nan 0.000 0.440 135 E N 0.622 120.806 120.200 -0.027 0.000 2.153 135 E HA -0.156 4.194 4.350 0.001 0.000 0.194 135 E C 1.581 178.145 176.600 -0.060 0.000 0.988 135 E CA 1.486 57.852 56.400 -0.055 0.000 0.811 135 E CB -0.259 29.377 29.700 -0.107 0.000 0.746 135 E HN 0.379 nan 8.360 nan 0.000 0.466 136 T N -0.094 114.393 114.554 -0.112 0.000 2.857 136 T HA -0.097 4.254 4.350 0.001 0.000 0.266 136 T C 1.130 175.717 174.700 -0.189 0.000 1.048 136 T CA 1.088 63.084 62.100 -0.174 0.000 1.139 136 T CB -0.300 68.429 68.868 -0.231 0.000 0.874 136 T HN 0.267 nan 8.240 nan 0.000 0.455 137 Y N 1.121 121.374 120.300 -0.079 0.000 2.184 137 Y HA -0.016 4.534 4.550 0.001 0.000 0.290 137 Y C 3.026 178.906 175.900 -0.032 0.000 1.129 137 Y CA 0.615 58.665 58.100 -0.084 0.000 1.144 137 Y CB -0.882 37.530 38.460 -0.080 0.000 0.995 137 Y HN 0.128 nan 8.280 nan 0.000 0.513 138 S N -0.119 115.668 115.700 0.145 0.000 2.374 138 S HA -0.198 4.272 4.470 0.001 0.000 0.227 138 S C 2.128 176.746 174.600 0.030 0.000 1.037 138 S CA 1.350 59.590 58.200 0.065 0.000 1.024 138 S CB -0.673 62.532 63.200 0.008 0.000 0.861 138 S HN 0.336 nan 8.310 nan 0.000 0.456 139 L N 1.059 122.284 121.223 0.005 0.000 2.083 139 L HA 0.026 4.367 4.340 0.001 0.000 0.209 139 L C 2.044 178.922 176.870 0.014 0.000 1.083 139 L CA 1.477 56.312 54.840 -0.007 0.000 0.752 139 L CB -0.746 41.294 42.059 -0.032 0.000 0.899 139 L HN 0.309 nan 8.230 nan 0.000 0.433 140 L N -0.537 120.693 121.223 0.011 0.000 2.027 140 L HA -0.124 4.216 4.340 0.001 0.000 0.206 140 L C 2.371 179.281 176.870 0.067 0.000 1.074 140 L CA 1.771 56.624 54.840 0.022 0.000 0.745 140 L CB -0.751 41.265 42.059 -0.073 0.000 0.898 140 L HN 0.261 nan 8.230 nan 0.000 0.433 141 I N -0.838 119.777 120.570 0.075 0.000 2.567 141 I HA -0.251 3.919 4.170 0.001 0.000 0.257 141 I C 1.965 178.131 176.117 0.080 0.000 1.184 141 I CA 1.099 62.462 61.300 0.106 0.000 1.451 141 I CB -0.444 37.689 38.000 0.222 0.000 1.089 141 I HN 0.224 nan 8.210 nan 0.000 0.441 142 D N 0.886 121.317 120.400 0.051 0.000 2.178 142 D HA -0.124 4.516 4.640 0.001 0.000 0.202 142 D C 1.920 178.232 176.300 0.020 0.000 0.974 142 D CA 1.189 55.202 54.000 0.022 0.000 0.841 142 D CB 0.063 40.864 40.800 0.003 0.000 0.953 142 D HN 0.362 nan 8.370 nan 0.000 0.478 143 N N -1.324 117.403 118.700 0.046 0.000 2.436 143 N HA -0.064 4.676 4.740 0.001 0.000 0.178 143 N C 1.189 176.650 175.510 -0.081 0.000 1.026 143 N CA 0.295 53.348 53.050 0.004 0.000 0.880 143 N CB -0.041 38.457 38.487 0.017 0.000 1.061 143 N HN 0.226 nan 8.380 nan 0.000 0.434 144 Y N 1.076 121.213 120.300 -0.272 0.000 2.395 144 Y HA 0.125 4.675 4.550 0.001 0.000 0.293 144 Y C 1.139 176.819 175.900 -0.366 0.000 1.123 144 Y CA 0.638 58.372 58.100 -0.609 0.000 1.227 144 Y CB 0.171 38.204 38.460 -0.713 0.000 1.012 144 Y HN -0.044 nan 8.280 nan 0.000 0.552 145 I N -0.090 120.484 120.570 0.007 0.000 3.424 145 I HA 0.083 4.253 4.170 0.001 0.000 0.339 145 I C 1.279 177.418 176.117 0.038 0.000 1.549 145 I CA -0.397 60.935 61.300 0.053 0.000 1.049 145 I CB -0.170 37.885 38.000 0.092 0.000 1.439 145 I HN -0.010 nan 8.210 nan 0.000 0.500 146 K N 0.869 121.274 120.400 0.008 0.000 2.063 146 K HA -0.300 4.020 4.320 0.001 0.000 0.225 146 K C 0.607 177.213 176.600 0.010 0.000 0.954 146 K CA 2.254 58.543 56.287 0.003 0.000 0.988 146 K CB -1.161 31.336 32.500 -0.005 0.000 0.842 146 K HN 0.515 nan 8.250 nan 0.000 0.475 147 D N 1.335 121.747 120.400 0.020 0.000 2.343 147 D HA -0.017 4.623 4.640 0.001 0.000 0.255 147 D C 0.692 177.002 176.300 0.017 0.000 1.187 147 D CA 0.061 54.071 54.000 0.017 0.000 0.875 147 D CB 1.744 42.558 40.800 0.023 0.000 1.136 147 D HN 0.444 nan 8.370 nan 0.000 0.469 148 E N 2.937 123.138 120.200 0.002 0.000 2.301 148 E HA -0.309 4.041 4.350 0.001 0.000 0.202 148 E C 1.567 178.170 176.600 0.006 0.000 1.017 148 E CA 1.381 57.777 56.400 -0.007 0.000 0.831 148 E CB 0.031 29.719 29.700 -0.020 0.000 0.742 148 E HN 0.432 nan 8.360 nan 0.000 0.491 149 K N 0.245 120.655 120.400 0.017 0.000 2.032 149 K HA -0.198 4.123 4.320 0.001 0.000 0.209 149 K C 1.590 178.213 176.600 0.039 0.000 1.048 149 K CA 1.705 58.007 56.287 0.025 0.000 0.927 149 K CB 0.000 32.517 32.500 0.028 0.000 0.712 149 K HN 0.175 nan 8.250 nan 0.000 0.441 150 E N 0.293 120.523 120.200 0.051 0.000 2.045 150 E HA -0.018 4.332 4.350 0.001 0.000 0.190 150 E C 2.127 178.785 176.600 0.097 0.000 0.968 150 E CA 0.453 56.896 56.400 0.072 0.000 0.813 150 E CB -0.385 29.361 29.700 0.077 0.000 0.780 150 E HN 0.198 nan 8.360 nan 0.000 0.455 151 R N 0.434 120.988 120.500 0.090 0.000 2.265 151 R HA -0.238 4.103 4.340 0.001 0.000 0.256 151 R C 2.333 178.696 176.300 0.105 0.000 1.120 151 R CA 1.961 58.120 56.100 0.099 0.000 0.956 151 R CB -0.588 29.699 30.300 -0.022 0.000 0.925 151 R HN 0.170 nan 8.270 nan 0.000 0.448 152 L N 1.013 122.259 121.223 0.038 0.000 1.961 152 L HA -0.217 4.123 4.340 0.001 0.000 0.209 152 L C 2.006 178.945 176.870 0.116 0.000 1.075 152 L CA 2.145 57.009 54.840 0.039 0.000 0.749 152 L CB -1.276 40.781 42.059 -0.004 0.000 0.890 152 L HN 0.458 nan 8.230 nan 0.000 0.433 153 N N 0.069 118.826 118.700 0.096 0.000 2.493 153 N HA -0.233 4.508 4.740 0.001 0.000 0.191 153 N C 1.734 177.322 175.510 0.130 0.000 1.041 153 N CA 1.272 54.384 53.050 0.104 0.000 0.904 153 N CB 0.125 38.661 38.487 0.081 0.000 0.948 153 N HN 0.394 nan 8.380 nan 0.000 0.446 154 L N -1.333 119.988 121.223 0.163 0.000 2.425 154 L HA 0.304 4.644 4.340 0.001 0.000 0.215 154 L C 1.247 178.157 176.870 0.066 0.000 1.065 154 L CA 0.859 55.747 54.840 0.081 0.000 0.842 154 L CB -0.477 41.568 42.059 -0.024 0.000 1.033 154 L HN -0.117 nan 8.230 nan 0.000 0.474 155 F N -0.717 119.240 119.950 0.013 0.000 2.335 155 F HA 0.076 4.603 4.527 0.001 0.000 0.296 155 F C 2.329 178.184 175.800 0.091 0.000 1.091 155 F CA 1.184 59.199 58.000 0.024 0.000 1.399 155 F CB -0.376 38.634 39.000 0.016 0.000 1.067 155 F HN 0.219 nan 8.300 nan 0.000 0.520 156 H N -1.173 118.002 119.070 0.176 0.000 2.524 156 H HA 0.354 4.911 4.556 0.001 0.000 0.280 156 H C 1.300 176.667 175.328 0.066 0.000 1.018 156 H CA 0.484 56.588 56.048 0.094 0.000 1.165 156 H CB 0.479 30.285 29.762 0.072 0.000 1.411 156 H HN 0.215 nan 8.280 nan 0.000 0.569 157 A N -0.067 122.819 122.820 0.110 0.000 2.382 157 A HA 0.161 4.481 4.320 0.001 0.000 0.228 157 A C 1.552 179.168 177.584 0.053 0.000 1.217 157 A CA -0.207 51.872 52.037 0.071 0.000 0.923 157 A CB 0.278 19.339 19.000 0.101 0.000 0.979 157 A HN 0.385 nan 8.150 nan 0.000 0.515 158 I N -1.368 119.215 120.570 0.021 0.000 4.181 158 I HA 0.108 4.278 4.170 0.001 0.000 0.331 158 I C 1.875 177.972 176.117 -0.034 0.000 1.312 158 I CA 0.483 61.782 61.300 -0.002 0.000 1.146 158 I CB 0.564 38.546 38.000 -0.031 0.000 1.074 158 I HN 0.262 nan 8.210 nan 0.000 0.402 159 E N 2.340 122.510 120.200 -0.049 0.000 2.110 159 E HA -0.260 4.090 4.350 0.001 0.000 0.193 159 E C 1.168 177.719 176.600 -0.082 0.000 0.988 159 E CA 1.749 58.103 56.400 -0.076 0.000 0.804 159 E CB -0.527 29.096 29.700 -0.128 0.000 0.745 159 E HN 0.718 nan 8.360 nan 0.000 0.458 160 N N 0.106 118.752 118.700 -0.089 0.000 2.623 160 N HA 0.050 4.790 4.740 0.001 0.000 0.263 160 N C -0.650 174.833 175.510 -0.045 0.000 1.218 160 N CA -0.284 52.724 53.050 -0.069 0.000 0.949 160 N CB 0.074 38.517 38.487 -0.073 0.000 1.270 160 N HN -0.056 nan 8.380 nan 0.000 0.507 161 I N 0.821 121.365 120.570 -0.044 0.000 2.404 161 I HA 0.318 4.489 4.170 0.001 0.000 0.293 161 I C -1.382 174.718 176.117 -0.029 0.000 0.992 161 I CA -3.031 58.242 61.300 -0.045 0.000 1.149 161 I CB 1.552 39.512 38.000 -0.066 0.000 1.315 161 I HN -0.018 nan 8.210 nan 0.000 0.446 162 P HA -0.264 nan 4.420 nan 0.000 0.219 162 P C 1.513 178.850 177.300 0.061 0.000 1.153 162 P CA 2.246 65.355 63.100 0.015 0.000 0.865 162 P CB 0.318 32.025 31.700 0.011 0.000 0.788 163 A N -1.275 121.580 122.820 0.058 0.000 1.903 163 A HA -0.245 4.075 4.320 0.001 0.000 0.219 163 A C 2.184 179.804 177.584 0.059 0.000 1.191 163 A CA 2.044 54.157 52.037 0.126 0.000 0.638 163 A CB -1.616 17.177 19.000 -0.345 0.000 0.823 163 A HN 0.171 nan 8.150 nan 0.000 0.451 164 I N 0.040 120.593 120.570 -0.028 0.000 2.500 164 I HA -0.188 3.982 4.170 0.001 0.000 0.252 164 I C 2.423 178.559 176.117 0.032 0.000 1.142 164 I CA 1.562 62.852 61.300 -0.016 0.000 1.451 164 I CB -0.155 37.816 38.000 -0.047 0.000 1.093 164 I HN 0.519 nan 8.210 nan 0.000 0.430 165 K N 0.847 121.268 120.400 0.036 0.000 2.009 165 K HA -0.248 4.073 4.320 0.001 0.000 0.210 165 K C 1.633 178.278 176.600 0.075 0.000 1.049 165 K CA 2.093 58.404 56.287 0.041 0.000 0.929 165 K CB -0.519 31.998 32.500 0.028 0.000 0.714 165 K HN 0.290 nan 8.250 nan 0.000 0.440 166 N N 1.404 120.173 118.700 0.115 0.000 2.106 166 N HA -0.159 4.581 4.740 0.001 0.000 0.188 166 N C 1.793 177.410 175.510 0.179 0.000 1.029 166 N CA 1.244 54.374 53.050 0.134 0.000 0.848 166 N CB -0.372 38.193 38.487 0.130 0.000 1.007 166 N HN 0.336 nan 8.380 nan 0.000 0.423 167 K N 0.883 121.420 120.400 0.229 0.000 2.044 167 K HA -0.074 4.247 4.320 0.001 0.000 0.210 167 K C 1.913 178.638 176.600 0.208 0.000 1.049 167 K CA 1.500 57.919 56.287 0.220 0.000 0.927 167 K CB -0.060 32.527 32.500 0.145 0.000 0.713 167 K HN 0.156 nan 8.250 nan 0.000 0.443 168 A N 0.894 123.793 122.820 0.132 0.000 1.874 168 A HA -0.044 4.276 4.320 0.001 0.000 0.214 168 A C 2.115 179.759 177.584 0.099 0.000 1.189 168 A CA 0.799 52.897 52.037 0.101 0.000 0.615 168 A CB -0.496 18.530 19.000 0.045 0.000 0.830 168 A HN 0.266 nan 8.150 nan 0.000 0.443 169 L N -2.295 118.980 121.223 0.086 0.000 2.043 169 L HA -0.233 4.107 4.340 0.001 0.000 0.212 169 L C 2.485 179.378 176.870 0.038 0.000 1.075 169 L CA 1.858 56.722 54.840 0.039 0.000 0.752 169 L CB -0.411 41.667 42.059 0.031 0.000 0.891 169 L HN 0.779 nan 8.230 nan 0.000 0.432 170 W N 0.267 121.519 121.300 -0.080 0.000 2.388 170 W HA -0.151 4.509 4.660 0.001 0.000 0.294 170 W C 2.461 178.937 176.519 -0.072 0.000 1.212 170 W CA 1.399 58.680 57.345 -0.106 0.000 1.271 170 W CB -0.077 29.384 29.460 0.002 0.000 1.126 170 W HN 0.098 nan 8.180 nan 0.000 0.535 171 A N 0.671 123.663 122.820 0.287 0.000 1.940 171 A HA -0.088 4.232 4.320 0.001 0.000 0.219 171 A C 2.046 179.598 177.584 -0.054 0.000 1.176 171 A CA 2.312 54.425 52.037 0.126 0.000 0.631 171 A CB -1.380 17.735 19.000 0.192 0.000 0.814 171 A HN 0.403 nan 8.150 nan 0.000 0.446 172 A N -0.903 121.870 122.820 -0.077 0.000 2.016 172 A HA -0.011 4.309 4.320 0.001 0.000 0.217 172 A C 2.094 179.545 177.584 -0.222 0.000 1.162 172 A CA 1.588 53.556 52.037 -0.116 0.000 0.662 172 A CB -0.272 18.676 19.000 -0.087 0.000 0.812 172 A HN 0.501 nan 8.150 nan 0.000 0.450 173 K N -1.639 118.518 120.400 -0.405 0.000 2.116 173 K HA -0.078 4.243 4.320 0.001 0.000 0.203 173 K C 1.593 177.778 176.600 -0.691 0.000 1.052 173 K CA 1.202 57.058 56.287 -0.719 0.000 0.952 173 K CB -0.093 31.732 32.500 -1.126 0.000 0.729 173 K HN 0.742 nan 8.250 nan 0.000 0.446 174 W N 0.163 121.235 121.300 -0.380 0.000 3.227 174 W HA 0.196 4.857 4.660 0.000 0.000 0.246 174 W C 0.565 176.915 176.519 -0.283 0.000 1.007 174 W CA -1.043 56.061 57.345 -0.402 0.000 1.925 174 W CB 0.113 29.150 29.460 -0.704 0.000 1.062 174 W HN -0.136 nan 8.180 nan 0.000 0.649 175 I N 0.661 121.193 120.570 -0.064 0.000 3.640 175 I HA 0.141 4.311 4.170 0.001 0.000 0.288 175 I C 0.416 176.520 176.117 -0.021 0.000 1.248 175 I CA -1.035 60.264 61.300 -0.003 0.000 0.911 175 I CB -0.521 37.518 38.000 0.064 0.000 1.533 175 I HN 0.010 nan 8.210 nan 0.000 0.686 176 N N 1.785 120.474 118.700 -0.019 0.000 2.700 176 N HA -0.233 4.507 4.740 0.001 0.000 0.265 176 N C -0.953 174.525 175.510 -0.053 0.000 0.975 176 N CA 0.826 53.850 53.050 -0.043 0.000 0.800 176 N CB -1.138 37.336 38.487 -0.022 0.000 0.908 176 N HN 0.708 nan 8.380 nan 0.000 0.551 177 D N -1.791 118.574 120.400 -0.059 0.000 2.566 177 D HA 0.524 5.164 4.640 0.001 0.000 0.254 177 D C -0.266 176.006 176.300 -0.047 0.000 1.090 177 D CA -0.419 53.556 54.000 -0.042 0.000 1.034 177 D CB 1.137 41.935 40.800 -0.003 0.000 1.434 177 D HN 0.091 nan 8.370 nan 0.000 0.509 178 T N -0.601 113.937 114.554 -0.026 0.000 3.504 178 T HA 0.473 4.823 4.350 0.001 0.000 0.286 178 T C -0.293 174.409 174.700 0.004 0.000 1.530 178 T CA -0.561 61.525 62.100 -0.023 0.000 1.652 178 T CB -0.033 68.818 68.868 -0.027 0.000 0.895 178 T HN 0.207 nan 8.240 nan 0.000 0.674 179 N N 0.452 119.166 118.700 0.023 0.000 2.690 179 N HA 0.246 4.986 4.740 0.001 0.000 0.262 179 N C -0.560 174.986 175.510 0.060 0.000 0.936 179 N CA -0.008 53.068 53.050 0.044 0.000 0.990 179 N CB 1.505 40.028 38.487 0.061 0.000 1.677 179 N HN 0.464 nan 8.380 nan 0.000 0.826 180 S N 0.072 115.817 115.700 0.076 0.000 2.594 180 S HA 0.380 4.850 4.470 0.001 0.000 0.296 180 S C 0.111 174.813 174.600 0.170 0.000 1.124 180 S CA -0.538 57.730 58.200 0.114 0.000 1.011 180 S CB 0.377 63.632 63.200 0.091 0.000 1.016 180 S HN 0.127 nan 8.310 nan 0.000 0.485 181 F N 4.811 124.786 119.950 0.043 0.000 2.134 181 F HA 0.019 4.546 4.527 0.000 0.000 0.299 181 F C 2.278 178.150 175.800 0.121 0.000 1.097 181 F CA 1.969 60.011 58.000 0.069 0.000 1.264 181 F CB -0.794 38.246 39.000 0.067 0.000 1.001 181 F HN 0.759 nan 8.300 nan 0.000 0.479 182 A N -0.147 122.899 122.820 0.376 0.000 1.883 182 A HA -0.237 4.083 4.320 0.001 0.000 0.217 182 A C 2.152 179.854 177.584 0.196 0.000 1.186 182 A CA 1.885 54.095 52.037 0.289 0.000 0.624 182 A CB -1.000 18.131 19.000 0.218 0.000 0.822 182 A HN 0.497 nan 8.150 nan 0.000 0.444 183 E N -0.608 119.651 120.200 0.099 0.000 2.065 183 E HA -0.257 4.094 4.350 0.001 0.000 0.201 183 E C 2.335 178.945 176.600 0.016 0.000 1.016 183 E CA 1.731 58.108 56.400 -0.039 0.000 0.818 183 E CB -0.184 29.478 29.700 -0.064 0.000 0.749 183 E HN 0.554 nan 8.360 nan 0.000 0.453 184 R N 0.127 120.707 120.500 0.134 0.000 2.083 184 R HA -0.159 4.181 4.340 0.001 0.000 0.237 184 R C 2.446 178.932 176.300 0.309 0.000 1.137 184 R CA 1.353 57.578 56.100 0.208 0.000 0.951 184 R CB -0.382 30.027 30.300 0.181 0.000 0.851 184 R HN 0.223 nan 8.270 nan 0.000 0.434 185 I N 0.110 120.894 120.570 0.357 0.000 2.226 185 I HA -0.278 3.892 4.170 0.001 0.000 0.245 185 I C 2.069 178.245 176.117 0.099 0.000 1.100 185 I CA 1.112 62.569 61.300 0.261 0.000 1.374 185 I CB -0.010 38.188 38.000 0.330 0.000 1.057 185 I HN -0.010 nan 8.210 nan 0.000 0.413 186 V N 0.923 120.837 119.914 -0.000 0.000 2.255 186 V HA -0.365 3.755 4.120 0.001 0.000 0.247 186 V C 2.644 178.739 176.094 0.002 0.000 1.051 186 V CA 2.148 64.377 62.300 -0.118 0.000 1.018 186 V CB -1.322 30.363 31.823 -0.229 0.000 0.641 186 V HN 0.541 nan 8.190 nan 0.000 0.445 187 A N -0.296 122.532 122.820 0.012 0.000 1.933 187 A HA -0.253 4.067 4.320 0.001 0.000 0.218 187 A C 2.163 179.936 177.584 0.315 0.000 1.175 187 A CA 2.022 54.135 52.037 0.128 0.000 0.628 187 A CB -0.738 18.189 19.000 -0.123 0.000 0.814 187 A HN 0.599 nan 8.150 nan 0.000 0.444 188 N N -0.115 118.717 118.700 0.221 0.000 2.331 188 N HA -0.026 4.714 4.740 0.001 0.000 0.180 188 N C 1.735 177.351 175.510 0.177 0.000 1.019 188 N CA 0.968 54.143 53.050 0.209 0.000 0.881 188 N CB -0.085 38.457 38.487 0.090 0.000 0.972 188 N HN 0.437 nan 8.380 nan 0.000 0.435 189 A N -0.219 122.684 122.820 0.139 0.000 2.066 189 A HA -0.040 4.281 4.320 0.001 0.000 0.218 189 A C 2.491 180.152 177.584 0.127 0.000 1.157 189 A CA 0.485 52.592 52.037 0.116 0.000 0.670 189 A CB -0.465 18.565 19.000 0.050 0.000 0.804 189 A HN 0.420 nan 8.150 nan 0.000 0.453 190 C N -1.553 117.853 119.300 0.176 0.000 2.486 190 C HA 0.002 4.463 4.460 0.001 0.000 0.279 190 C C 2.679 177.738 174.990 0.115 0.000 1.302 190 C CA 0.855 59.966 59.018 0.155 0.000 1.720 190 C CB -0.921 26.984 27.740 0.275 0.000 2.030 190 C HN 0.462 nan 8.230 nan 0.000 0.490 191 V N 0.911 120.956 119.914 0.219 0.000 2.332 191 V HA -0.202 3.919 4.120 0.001 0.000 0.248 191 V C 1.687 177.879 176.094 0.163 0.000 1.055 191 V CA 1.863 64.255 62.300 0.154 0.000 1.038 191 V CB -0.600 31.372 31.823 0.249 0.000 0.651 191 V HN 0.630 nan 8.190 nan 0.000 0.450 192 E N -0.736 119.601 120.200 0.228 0.000 2.423 192 E HA 0.330 4.680 4.350 0.001 0.000 0.198 192 E C 1.193 177.954 176.600 0.268 0.000 1.038 192 E CA 0.537 57.119 56.400 0.304 0.000 1.011 192 E CB 0.633 30.526 29.700 0.323 0.000 1.118 192 E HN 0.613 nan 8.360 nan 0.000 0.451 193 G N 0.140 109.070 108.800 0.216 0.000 2.920 193 G HA2 0.047 4.007 3.960 0.001 0.000 0.215 193 G HA3 0.047 4.007 3.960 0.001 0.000 0.215 193 G C 1.131 176.121 174.900 0.152 0.000 1.523 193 G CA -0.155 45.050 45.100 0.175 0.000 0.667 193 G HN 0.086 nan 8.290 nan 0.000 1.029 194 I N 1.085 121.697 120.570 0.070 0.000 2.385 194 I HA 0.295 4.465 4.170 0.001 0.000 0.244 194 I C 0.565 176.680 176.117 -0.003 0.000 1.089 194 I CA 0.198 61.499 61.300 0.003 0.000 1.410 194 I CB 0.111 38.060 38.000 -0.085 0.000 1.117 194 I HN -0.058 nan 8.210 nan 0.000 0.429 195 L N 1.752 122.924 121.223 -0.086 0.000 2.455 195 L HA -0.048 4.293 4.340 0.001 0.000 0.272 195 L C 0.099 176.930 176.870 -0.065 0.000 1.174 195 L CA 0.236 54.949 54.840 -0.212 0.000 0.869 195 L CB 0.183 41.990 42.059 -0.419 0.000 1.130 195 L HN 0.245 nan 8.230 nan 0.000 0.474 196 F N -0.314 119.677 119.950 0.067 0.000 2.496 196 F HA -0.350 4.178 4.527 0.001 0.000 0.523 196 F C 2.152 177.957 175.800 0.008 0.000 0.526 196 F CA 1.079 58.985 58.000 -0.156 0.000 1.272 196 F CB -1.867 36.931 39.000 -0.337 0.000 1.968 196 F HN 0.605 nan 8.300 nan 0.000 0.263 197 S N 0.151 116.125 115.700 0.457 0.000 2.419 197 S HA 0.023 4.493 4.470 0.001 0.000 0.233 197 S C 2.273 177.237 174.600 0.605 0.000 1.016 197 S CA 1.374 59.974 58.200 0.666 0.000 0.974 197 S CB -0.907 62.605 63.200 0.520 0.000 0.786 197 S HN 0.657 nan 8.310 nan 0.000 0.492 198 G N 1.362 110.394 108.800 0.387 0.000 2.404 198 G HA2 -0.104 3.857 3.960 0.001 0.000 0.215 198 G HA3 -0.104 3.857 3.960 0.001 0.000 0.215 198 G C 1.608 176.677 174.900 0.282 0.000 1.174 198 G CA 0.907 46.191 45.100 0.307 0.000 0.780 198 G HN 0.602 nan 8.290 nan 0.000 0.537 199 S N 0.501 116.339 115.700 0.231 0.000 2.402 199 S HA 0.027 4.497 4.470 0.001 0.000 0.229 199 S C 1.963 176.751 174.600 0.314 0.000 1.021 199 S CA 0.643 58.975 58.200 0.219 0.000 0.974 199 S CB -0.375 62.846 63.200 0.034 0.000 0.800 199 S HN 0.403 nan 8.310 nan 0.000 0.484 200 F N 0.847 121.036 119.950 0.399 0.000 2.102 200 F HA -0.185 4.342 4.527 0.001 0.000 0.298 200 F C 2.954 178.838 175.800 0.140 0.000 1.105 200 F CA 0.789 58.927 58.000 0.231 0.000 1.239 200 F CB -0.551 38.650 39.000 0.335 0.000 0.991 200 F HN 0.291 nan 8.300 nan 0.000 0.474 201 C N 0.419 120.025 119.300 0.509 0.000 2.413 201 C HA -0.170 4.290 4.460 0.001 0.000 0.276 201 C C 3.101 178.291 174.990 0.333 0.000 1.248 201 C CA 1.246 60.505 59.018 0.401 0.000 1.742 201 C CB -1.405 26.363 27.740 0.047 0.000 2.017 201 C HN 0.498 nan 8.230 nan 0.000 0.481 202 A N 0.038 123.028 122.820 0.282 0.000 1.940 202 A HA -0.122 4.199 4.320 0.001 0.000 0.219 202 A C 1.827 179.667 177.584 0.428 0.000 1.176 202 A CA 2.054 54.264 52.037 0.287 0.000 0.631 202 A CB -0.569 18.655 19.000 0.372 0.000 0.814 202 A HN 0.573 nan 8.150 nan 0.000 0.446 203 I N -1.552 119.221 120.570 0.340 0.000 2.617 203 I HA -0.066 4.104 4.170 0.001 0.000 0.256 203 I C 1.858 178.134 176.117 0.266 0.000 1.167 203 I CA 0.717 62.203 61.300 0.311 0.000 1.469 203 I CB -0.644 37.387 38.000 0.052 0.000 1.098 203 I HN 0.359 nan 8.210 nan 0.000 0.436 204 F N -1.125 119.032 119.950 0.346 0.000 2.407 204 F HA -0.212 4.315 4.527 0.001 0.000 0.299 204 F C 2.261 178.167 175.800 0.177 0.000 1.097 204 F CA 0.465 58.615 58.000 0.251 0.000 1.422 204 F CB -0.430 38.718 39.000 0.247 0.000 1.067 204 F HN 0.254 nan 8.300 nan 0.000 0.539 205 W N 0.439 121.828 121.300 0.148 0.000 2.364 205 W HA -0.244 4.416 4.660 0.001 0.000 0.281 205 W C 1.114 177.490 176.519 -0.238 0.000 1.219 205 W CA 1.625 58.878 57.345 -0.152 0.000 1.220 205 W CB -0.476 28.824 29.460 -0.267 0.000 1.127 205 W HN 0.125 nan 8.180 nan 0.000 0.556 206 F N 0.552 120.547 119.950 0.075 0.000 2.387 206 F HA 0.006 4.533 4.527 0.001 0.000 0.294 206 F C 2.488 178.274 175.800 -0.023 0.000 1.093 206 F CA 1.392 59.395 58.000 0.004 0.000 1.420 206 F CB -0.690 38.391 39.000 0.135 0.000 1.086 206 F HN -0.304 nan 8.300 nan 0.000 0.531 207 K N 0.892 121.434 120.400 0.237 0.000 2.103 207 K HA -0.246 4.074 4.320 0.001 0.000 0.207 207 K C 2.077 178.662 176.600 -0.024 0.000 1.048 207 K CA 1.380 57.765 56.287 0.163 0.000 0.930 207 K CB -0.034 32.660 32.500 0.324 0.000 0.716 207 K HN -0.088 nan 8.250 nan 0.000 0.444 208 K N 1.283 121.562 120.400 -0.201 0.000 2.362 208 K HA -0.070 4.251 4.320 0.001 0.000 0.200 208 K C 1.091 177.444 176.600 -0.411 0.000 1.046 208 K CA 1.294 57.331 56.287 -0.417 0.000 0.952 208 K CB 0.176 32.186 32.500 -0.818 0.000 0.753 208 K HN 0.322 nan 8.250 nan 0.000 0.466 209 Q N 0.362 119.959 119.800 -0.338 0.000 2.220 209 Q HA 0.168 4.509 4.340 0.001 0.000 0.205 209 Q C -0.592 175.341 176.000 -0.112 0.000 0.865 209 Q CA -0.180 55.464 55.803 -0.264 0.000 0.960 209 Q CB 0.294 28.860 28.738 -0.287 0.000 1.097 209 Q HN 0.278 nan 8.270 nan 0.000 0.493 210 N N 1.415 120.069 118.700 -0.077 0.000 2.727 210 N HA -0.181 4.560 4.740 0.001 0.000 0.249 210 N C -0.782 174.734 175.510 0.011 0.000 1.048 210 N CA 1.204 54.237 53.050 -0.029 0.000 0.714 210 N CB -0.731 37.727 38.487 -0.047 0.000 0.959 210 N HN 0.260 nan 8.380 nan 0.000 0.544 211 K N -0.293 120.145 120.400 0.064 0.000 2.444 211 K HA 0.616 4.937 4.320 0.001 0.000 0.252 211 K C 0.487 177.170 176.600 0.138 0.000 0.993 211 K CA -0.751 55.590 56.287 0.091 0.000 0.847 211 K CB 1.331 33.915 32.500 0.140 0.000 1.340 211 K HN 0.134 nan 8.250 nan 0.000 0.446 212 L N 3.255 124.524 121.223 0.076 0.000 3.548 212 L HA -0.248 4.093 4.340 0.001 0.000 0.443 212 L C -0.214 176.923 176.870 0.445 0.000 1.286 212 L CA 0.778 55.724 54.840 0.178 0.000 0.863 212 L CB -2.327 39.866 42.059 0.224 0.000 1.734 212 L HN 1.073 nan 8.230 nan 0.000 0.873 213 H N -1.471 117.660 119.070 0.103 0.000 1.914 213 H HA -0.120 4.436 4.556 0.001 0.000 0.328 213 H C 1.269 176.683 175.328 0.143 0.000 0.872 213 H CA 0.421 56.521 56.048 0.088 0.000 1.078 213 H CB -1.321 28.476 29.762 0.058 0.000 1.570 213 H HN 0.916 nan 8.280 nan 0.000 0.315 214 G N 0.739 109.694 108.800 0.259 0.000 2.162 214 G HA2 -0.406 3.554 3.960 0.001 0.000 0.260 214 G HA3 -0.406 3.554 3.960 0.001 0.000 0.260 214 G C 0.830 175.743 174.900 0.022 0.000 0.976 214 G CA 0.428 45.652 45.100 0.208 0.000 0.655 214 G HN 0.651 nan 8.290 nan 0.000 0.533 215 L N 1.184 122.480 121.223 0.121 0.000 2.093 215 L HA 0.117 4.457 4.340 0.001 0.000 0.208 215 L C 2.907 179.779 176.870 0.003 0.000 1.085 215 L CA 3.497 58.355 54.840 0.029 0.000 0.755 215 L CB -0.518 41.598 42.059 0.095 0.000 0.904 215 L HN 0.605 nan 8.230 nan 0.000 0.435 216 T N -4.184 110.442 114.554 0.119 0.000 3.044 216 T HA -0.081 4.269 4.350 0.001 0.000 0.255 216 T C 1.729 176.526 174.700 0.163 0.000 1.073 216 T CA 0.626 62.800 62.100 0.123 0.000 1.125 216 T CB -0.747 68.259 68.868 0.230 0.000 0.908 216 T HN 0.275 nan 8.240 nan 0.000 0.480 217 F N 3.506 123.457 119.950 0.001 0.000 2.206 217 F HA 0.081 4.608 4.527 0.001 0.000 0.298 217 F C 2.474 178.180 175.800 -0.157 0.000 1.090 217 F CA 1.154 59.123 58.000 -0.051 0.000 1.323 217 F CB -0.529 38.434 39.000 -0.061 0.000 1.028 217 F HN 0.308 nan 8.300 nan 0.000 0.492 218 S N -0.013 115.437 115.700 -0.417 0.000 2.357 218 S HA -0.208 4.263 4.470 0.001 0.000 0.221 218 S C 1.965 176.318 174.600 -0.412 0.000 1.031 218 S CA 1.164 59.022 58.200 -0.570 0.000 0.982 218 S CB -1.282 61.695 63.200 -0.373 0.000 0.853 218 S HN 0.531 nan 8.310 nan 0.000 0.458 219 N N 1.936 120.458 118.700 -0.297 0.000 2.184 219 N HA -0.233 4.508 4.740 0.001 0.000 0.190 219 N C 1.771 177.166 175.510 -0.192 0.000 1.011 219 N CA 1.857 54.749 53.050 -0.262 0.000 0.867 219 N CB -0.395 37.901 38.487 -0.319 0.000 0.993 219 N HN 0.724 nan 8.380 nan 0.000 0.433 220 E N -0.423 119.758 120.200 -0.032 0.000 2.107 220 E HA -0.111 4.239 4.350 0.001 0.000 0.191 220 E C 1.801 178.338 176.600 -0.106 0.000 0.982 220 E CA 0.816 57.331 56.400 0.193 0.000 0.809 220 E CB 0.003 29.848 29.700 0.241 0.000 0.756 220 E HN 0.463 nan 8.360 nan 0.000 0.459 221 L N 0.378 121.357 121.223 -0.406 0.000 2.131 221 L HA -0.070 4.271 4.340 0.001 0.000 0.206 221 L C 2.421 179.184 176.870 -0.177 0.000 1.087 221 L CA 0.523 55.031 54.840 -0.553 0.000 0.767 221 L CB -0.245 40.929 42.059 -1.476 0.000 0.917 221 L HN 0.149 nan 8.230 nan 0.000 0.441 222 I N -0.112 120.368 120.570 -0.149 0.000 2.252 222 I HA -0.241 3.929 4.170 0.001 0.000 0.245 222 I C 2.781 178.738 176.117 -0.266 0.000 1.102 222 I CA 1.428 62.629 61.300 -0.165 0.000 1.385 222 I CB -0.402 37.406 38.000 -0.319 0.000 1.064 222 I HN 0.292 nan 8.210 nan 0.000 0.414 223 S N 1.073 116.509 115.700 -0.439 0.000 2.356 223 S HA -0.236 4.234 4.470 0.001 0.000 0.223 223 S C 2.146 176.583 174.600 -0.272 0.000 1.032 223 S CA 0.913 58.684 58.200 -0.716 0.000 1.005 223 S CB -0.615 62.270 63.200 -0.525 0.000 0.867 223 S HN 0.379 nan 8.310 nan 0.000 0.449 224 R N 1.462 121.885 120.500 -0.128 0.000 2.083 224 R HA -0.164 4.176 4.340 0.001 0.000 0.237 224 R C 1.613 177.877 176.300 -0.060 0.000 1.137 224 R CA 2.135 58.195 56.100 -0.067 0.000 0.951 224 R CB -0.651 29.616 30.300 -0.055 0.000 0.851 224 R HN 0.404 nan 8.270 nan 0.000 0.434 225 D N 0.287 120.685 120.400 -0.002 0.000 2.084 225 D HA -0.137 4.503 4.640 0.001 0.000 0.194 225 D C 1.725 177.889 176.300 -0.227 0.000 0.990 225 D CA 1.102 55.119 54.000 0.029 0.000 0.826 225 D CB -0.186 40.872 40.800 0.429 0.000 0.971 225 D HN 0.170 nan 8.370 nan 0.000 0.453 226 E N 0.106 120.293 120.200 -0.022 0.000 2.472 226 E HA -0.034 4.316 4.350 0.001 0.000 0.200 226 E C 2.005 178.599 176.600 -0.010 0.000 1.046 226 E CA 0.450 56.892 56.400 0.070 0.000 0.871 226 E CB -0.268 29.633 29.700 0.335 0.000 0.806 226 E HN 0.348 nan 8.360 nan 0.000 0.533 227 G N 0.996 109.746 108.800 -0.083 0.000 2.403 227 G HA2 -0.194 3.766 3.960 0.001 0.000 0.216 227 G HA3 -0.194 3.766 3.960 0.001 0.000 0.216 227 G C 1.656 176.497 174.900 -0.099 0.000 1.154 227 G CA 0.259 45.332 45.100 -0.045 0.000 0.784 227 G HN 0.268 nan 8.290 nan 0.000 0.538 228 L N 0.056 121.149 121.223 -0.218 0.000 2.046 228 L HA -0.044 4.296 4.340 0.001 0.000 0.208 228 L C 2.716 179.470 176.870 -0.194 0.000 1.077 228 L CA 1.824 56.503 54.840 -0.269 0.000 0.747 228 L CB -0.320 41.612 42.059 -0.212 0.000 0.896 228 L HN 0.437 nan 8.230 nan 0.000 0.432 229 H N -2.240 116.921 119.070 0.151 0.000 2.524 229 H HA -0.056 4.501 4.556 0.001 0.000 0.282 229 H C 1.934 177.372 175.328 0.183 0.000 1.016 229 H CA 1.021 57.217 56.048 0.246 0.000 1.270 229 H CB -0.262 29.676 29.762 0.294 0.000 1.394 229 H HN 0.322 nan 8.280 nan 0.000 0.568 230 T N 0.565 115.206 114.554 0.145 0.000 2.701 230 T HA -0.134 4.217 4.350 0.001 0.000 0.263 230 T C 1.418 176.157 174.700 0.064 0.000 1.040 230 T CA 1.478 63.647 62.100 0.115 0.000 1.147 230 T CB -0.200 68.720 68.868 0.088 0.000 0.865 230 T HN 0.375 nan 8.240 nan 0.000 0.426 231 D N 0.325 120.719 120.400 -0.009 0.000 2.219 231 D HA 0.015 4.655 4.640 0.001 0.000 0.205 231 D C 1.614 177.908 176.300 -0.010 0.000 0.970 231 D CA 0.389 54.389 54.000 0.000 0.000 0.851 231 D CB -0.349 40.469 40.800 0.031 0.000 0.943 231 D HN 0.287 nan 8.370 nan 0.000 0.488 232 F N 2.339 122.103 119.950 -0.310 0.000 2.031 232 F HA -0.193 4.334 4.527 0.001 0.000 0.295 232 F C 1.900 177.663 175.800 -0.061 0.000 1.133 232 F CA 1.335 59.147 58.000 -0.315 0.000 1.188 232 F CB -0.288 38.277 39.000 -0.724 0.000 0.974 232 F HN -0.105 nan 8.300 nan 0.000 0.473 233 N N -0.038 118.724 118.700 0.103 0.000 2.334 233 N HA -0.234 4.507 4.740 0.001 0.000 0.187 233 N C 1.954 177.481 175.510 0.029 0.000 1.016 233 N CA 1.531 54.632 53.050 0.086 0.000 0.879 233 N CB -1.063 37.515 38.487 0.152 0.000 0.965 233 N HN 0.370 nan 8.380 nan 0.000 0.438 234 c N 0.776 119.387 118.600 0.019 0.000 2.466 234 c HA 0.062 4.633 4.570 0.001 0.000 0.278 234 c C 2.699 176.814 174.090 0.042 0.000 1.288 234 c CA -0.128 56.237 56.329 0.060 0.000 1.722 234 c CB -1.053 41.494 42.510 0.062 0.000 2.017 234 c HN 0.417 nan 8.230 nan 0.000 0.488 235 L N 1.053 122.243 121.223 -0.056 0.000 2.127 235 L HA -0.092 4.248 4.340 0.001 0.000 0.211 235 L C 2.039 178.825 176.870 -0.141 0.000 1.089 235 L CA 2.084 56.857 54.840 -0.111 0.000 0.757 235 L CB -0.833 41.109 42.059 -0.195 0.000 0.899 235 L HN 0.408 nan 8.230 nan 0.000 0.434 236 I N -2.528 117.935 120.570 -0.177 0.000 2.584 236 I HA -0.279 3.891 4.170 0.001 0.000 0.255 236 I C 2.383 178.512 176.117 0.021 0.000 1.145 236 I CA 0.538 61.785 61.300 -0.087 0.000 1.462 236 I CB -0.474 37.516 38.000 -0.018 0.000 1.102 236 I HN 0.115 nan 8.210 nan 0.000 0.433 237 Y N 1.468 121.740 120.300 -0.046 0.000 2.224 237 Y HA -0.325 4.225 4.550 0.001 0.000 0.289 237 Y C 2.971 178.849 175.900 -0.037 0.000 1.146 237 Y CA 1.836 59.920 58.100 -0.027 0.000 1.182 237 Y CB 0.002 38.458 38.460 -0.008 0.000 0.983 237 Y HN 0.112 nan 8.280 nan 0.000 0.524 238 S N -0.051 115.641 115.700 -0.014 0.000 2.420 238 S HA -0.141 4.330 4.470 0.001 0.000 0.237 238 S C 0.868 175.403 174.600 -0.108 0.000 1.023 238 S CA 0.707 58.865 58.200 -0.070 0.000 0.991 238 S CB -0.493 62.692 63.200 -0.025 0.000 0.792 238 S HN 0.315 nan 8.310 nan 0.000 0.488 243 K N 1.559 121.867 120.400 -0.154 0.000 2.319 243 K HA 0.298 4.618 4.320 0.001 0.000 0.265 243 K C 0.132 176.748 176.600 0.026 0.000 1.000 243 K CA -0.167 56.006 56.287 -0.189 0.000 0.943 243 K CB 0.904 33.233 32.500 -0.285 0.000 0.950 243 K HN 0.360 nan 8.250 nan 0.000 0.485 244 L N 3.160 124.508 121.223 0.209 0.000 2.464 244 L HA 0.175 4.515 4.340 0.001 0.000 0.264 244 L C -1.885 175.047 176.870 0.103 0.000 1.199 244 L CA -1.937 52.995 54.840 0.152 0.000 0.818 244 L CB 0.474 42.622 42.059 0.149 0.000 1.102 244 L HN 0.436 nan 8.230 nan 0.000 0.473 245 P HA 0.018 nan 4.420 nan 0.000 0.271 245 P C 0.154 177.467 177.300 0.022 0.000 1.226 245 P CA -0.281 62.838 63.100 0.032 0.000 0.765 245 P CB 0.503 32.212 31.700 0.016 0.000 0.835 246 E N 3.073 123.290 120.200 0.027 0.000 2.393 246 E HA -0.290 4.060 4.350 0.001 0.000 0.201 246 E C 0.455 177.050 176.600 -0.008 0.000 1.025 246 E CA 1.329 57.735 56.400 0.010 0.000 0.856 246 E CB -0.479 29.232 29.700 0.018 0.000 0.771 246 E HN 0.474 nan 8.360 nan 0.000 0.526 247 N N 0.635 119.334 118.700 -0.002 0.000 2.084 247 N HA -0.154 4.586 4.740 0.001 0.000 0.190 247 N C 1.930 177.425 175.510 -0.025 0.000 1.030 247 N CA 1.647 54.695 53.050 -0.004 0.000 0.849 247 N CB -0.083 38.408 38.487 0.006 0.000 1.012 247 N HN 0.045 nan 8.380 nan 0.000 0.423 248 V N 1.194 121.079 119.914 -0.048 0.000 2.323 248 V HA -0.150 3.971 4.120 0.001 0.000 0.244 248 V C 2.460 178.450 176.094 -0.174 0.000 1.041 248 V CA 1.084 63.317 62.300 -0.112 0.000 1.025 248 V CB -0.623 31.125 31.823 -0.126 0.000 0.656 248 V HN 0.108 nan 8.190 nan 0.000 0.451 249 V N 0.006 119.834 119.914 -0.143 0.000 2.250 249 V HA -0.450 3.671 4.120 0.001 0.000 0.253 249 V C 2.553 178.575 176.094 -0.121 0.000 1.065 249 V CA 2.753 64.955 62.300 -0.164 0.000 1.039 249 V CB -0.795 30.947 31.823 -0.135 0.000 0.647 249 V HN 0.600 nan 8.190 nan 0.000 0.446 250 Q N -0.106 119.651 119.800 -0.071 0.000 2.112 250 Q HA -0.245 4.096 4.340 0.001 0.000 0.206 250 Q C 2.100 178.094 176.000 -0.010 0.000 0.987 250 Q CA 2.293 58.076 55.803 -0.034 0.000 0.858 250 Q CB -0.156 28.574 28.738 -0.013 0.000 0.905 250 Q HN 0.694 nan 8.270 nan 0.000 0.420 251 N N -0.141 118.549 118.700 -0.018 0.000 2.171 251 N HA -0.086 4.654 4.740 0.001 0.000 0.184 251 N C 1.775 177.343 175.510 0.096 0.000 1.021 251 N CA 1.338 54.418 53.050 0.049 0.000 0.854 251 N CB -0.223 38.305 38.487 0.069 0.000 0.994 251 N HN 0.355 nan 8.380 nan 0.000 0.426 252 I N 0.609 121.120 120.570 -0.098 0.000 2.163 252 I HA -0.233 3.937 4.170 0.001 0.000 0.243 252 I C 2.047 178.294 176.117 0.217 0.000 1.085 252 I CA 0.990 62.236 61.300 -0.089 0.000 1.347 252 I CB -0.610 37.096 38.000 -0.490 0.000 1.044 252 I HN -0.089 nan 8.210 nan 0.000 0.408 253 V N 0.983 120.943 119.914 0.076 0.000 2.295 253 V HA -0.279 3.842 4.120 0.001 0.000 0.246 253 V C 2.503 178.631 176.094 0.057 0.000 1.049 253 V CA 1.821 64.158 62.300 0.062 0.000 1.024 253 V CB -0.822 30.993 31.823 -0.014 0.000 0.648 253 V HN 0.372 nan 8.190 nan 0.000 0.447 254 K N -0.081 120.355 120.400 0.061 0.000 2.015 254 K HA -0.294 4.027 4.320 0.001 0.000 0.216 254 K C 2.307 178.946 176.600 0.065 0.000 1.052 254 K CA 2.230 58.543 56.287 0.044 0.000 0.937 254 K CB -0.325 32.214 32.500 0.065 0.000 0.719 254 K HN 0.507 nan 8.250 nan 0.000 0.446 255 E N 0.084 120.407 120.200 0.205 0.000 2.118 255 E HA -0.217 4.133 4.350 0.001 0.000 0.195 255 E C 1.917 178.544 176.600 0.044 0.000 0.992 255 E CA 1.004 57.571 56.400 0.279 0.000 0.804 255 E CB -0.036 30.054 29.700 0.649 0.000 0.741 255 E HN 0.367 nan 8.360 nan 0.000 0.458 256 A N 0.264 123.103 122.820 0.032 0.000 1.908 256 A HA -0.154 4.166 4.320 0.001 0.000 0.218 256 A C 2.353 179.696 177.584 -0.401 0.000 1.181 256 A CA 1.361 53.132 52.037 -0.443 0.000 0.627 256 A CB -0.506 18.404 19.000 -0.150 0.000 0.818 256 A HN 0.228 nan 8.150 nan 0.000 0.445 257 V N -0.373 119.405 119.914 -0.228 0.000 2.488 257 V HA -0.117 4.004 4.120 0.001 0.000 0.246 257 V C 2.557 178.489 176.094 -0.270 0.000 1.046 257 V CA 2.144 64.300 62.300 -0.238 0.000 1.053 257 V CB -0.188 31.528 31.823 -0.179 0.000 0.679 257 V HN 0.677 nan 8.190 nan 0.000 0.458 258 E N 0.173 120.244 120.200 -0.215 0.000 2.150 258 E HA -0.141 4.209 4.350 0.001 0.000 0.193 258 E C 2.020 178.444 176.600 -0.294 0.000 0.985 258 E CA 1.334 57.613 56.400 -0.201 0.000 0.814 258 E CB -0.315 29.322 29.700 -0.106 0.000 0.752 258 E HN 0.344 nan 8.360 nan 0.000 0.466 259 V N 1.065 120.756 119.914 -0.373 0.000 2.307 259 V HA -0.181 3.940 4.120 0.001 0.000 0.245 259 V C 2.409 177.876 176.094 -1.046 0.000 1.045 259 V CA 1.928 63.925 62.300 -0.505 0.000 1.024 259 V CB -0.464 31.046 31.823 -0.522 0.000 0.651 259 V HN 0.271 nan 8.190 nan 0.000 0.449 260 E N 0.174 119.803 120.200 -0.951 0.000 2.085 260 E HA -0.246 4.104 4.350 0.001 0.000 0.194 260 E C 2.389 178.408 176.600 -0.969 0.000 0.994 260 E CA 1.469 57.205 56.400 -1.106 0.000 0.801 260 E CB -0.269 29.121 29.700 -0.517 0.000 0.743 260 E HN 0.511 nan 8.360 nan 0.000 0.453 261 R N 0.363 120.521 120.500 -0.570 0.000 2.091 261 R HA -0.108 4.232 4.340 0.001 0.000 0.238 261 R C 2.344 178.462 176.300 -0.303 0.000 1.136 261 R CA 1.689 57.588 56.100 -0.335 0.000 0.959 261 R CB -0.469 29.686 30.300 -0.242 0.000 0.856 261 R HN 0.023 nan 8.270 nan 0.000 0.437 262 S N -0.431 115.053 115.700 -0.360 0.000 2.528 262 S HA -0.109 4.361 4.470 0.001 0.000 0.244 262 S C 1.249 175.893 174.600 0.072 0.000 0.982 262 S CA 0.839 58.954 58.200 -0.143 0.000 0.953 262 S CB -0.322 62.843 63.200 -0.058 0.000 0.754 262 S HN 0.459 nan 8.310 nan 0.000 0.529 263 F N 0.724 120.543 119.950 -0.218 0.000 2.304 263 F HA 0.163 4.690 4.527 0.001 0.000 0.267 263 F C 2.076 177.740 175.800 -0.226 0.000 1.062 263 F CA -0.191 57.605 58.000 -0.341 0.000 1.112 263 F CB -0.612 38.045 39.000 -0.572 0.000 1.118 263 F HN 0.147 nan 8.300 nan 0.000 0.575 264 I N -0.041 120.550 120.570 0.034 0.000 2.335 264 I HA -0.209 3.962 4.170 0.001 0.000 0.251 264 I C 1.613 177.756 176.117 0.043 0.000 1.129 264 I CA 0.854 62.198 61.300 0.073 0.000 1.402 264 I CB -1.533 36.520 38.000 0.089 0.000 1.069 264 I HN 0.218 nan 8.210 nan 0.000 0.424 265 C N -0.339 118.955 119.300 -0.010 0.000 3.038 265 C HA 0.305 4.765 4.460 0.001 0.000 0.279 265 C C 1.967 176.943 174.990 -0.023 0.000 1.276 265 C CA -0.111 58.895 59.018 -0.021 0.000 1.697 265 C CB -1.022 26.693 27.740 -0.042 0.000 2.032 265 C HN 0.543 nan 8.230 nan 0.000 0.636 266 E N -0.573 119.616 120.200 -0.018 0.000 3.701 266 E HA 0.025 4.376 4.350 0.001 0.000 0.206 266 E C 1.927 178.518 176.600 -0.015 0.000 1.229 266 E CA 0.207 56.596 56.400 -0.018 0.000 1.573 266 E CB -0.088 29.596 29.700 -0.028 0.000 1.449 266 E HN 0.137 nan 8.360 nan 0.000 0.618 267 S N 0.657 116.346 115.700 -0.018 0.000 2.335 267 S HA 0.013 4.483 4.470 0.001 0.000 0.217 267 S C 0.399 174.939 174.600 -0.100 0.000 1.032 267 S CA 0.728 58.892 58.200 -0.061 0.000 0.985 267 S CB 0.104 63.257 63.200 -0.079 0.000 0.896 267 S HN -0.019 nan 8.310 nan 0.000 0.445 268 L N 3.377 124.541 121.223 -0.098 0.000 2.337 268 L HA 0.469 4.810 4.340 0.001 0.000 0.269 268 L C -2.870 174.118 176.870 0.197 0.000 1.018 268 L CA -2.732 52.081 54.840 -0.045 0.000 0.876 268 L CB 1.057 42.947 42.059 -0.282 0.000 1.236 268 L HN -0.095 nan 8.230 nan 0.000 0.436 269 P HA 0.112 nan 4.420 nan 0.000 0.276 269 P C 1.132 178.461 177.300 0.048 0.000 1.264 269 P CA -0.280 62.882 63.100 0.103 0.000 0.769 269 P CB 0.464 32.185 31.700 0.035 0.000 0.840 270 C N 1.238 120.507 119.300 -0.052 0.000 2.410 270 C HA -0.107 4.353 4.460 0.001 0.000 0.281 270 C C 1.862 176.597 174.990 -0.425 0.000 1.318 270 C CA 0.602 59.380 59.018 -0.401 0.000 1.776 270 C CB -1.672 25.926 27.740 -0.237 0.000 1.942 270 C HN 0.408 nan 8.230 nan 0.000 0.508 271 D N 0.541 120.797 120.400 -0.241 0.000 2.407 271 D HA 0.012 4.653 4.640 0.001 0.000 0.234 271 D C 0.402 176.585 176.300 -0.194 0.000 1.029 271 D CA 0.710 54.584 54.000 -0.209 0.000 0.937 271 D CB -0.198 40.533 40.800 -0.114 0.000 0.882 271 D HN 0.572 nan 8.370 nan 0.000 0.531 272 L N 0.610 121.695 121.223 -0.230 0.000 2.804 272 L HA 0.253 4.594 4.340 0.001 0.000 0.294 272 L C 0.893 177.630 176.870 -0.222 0.000 1.355 272 L CA -0.091 54.651 54.840 -0.164 0.000 0.749 272 L CB 0.766 42.796 42.059 -0.049 0.000 1.103 272 L HN -0.005 nan 8.230 nan 0.000 0.542 273 I N -4.481 115.848 120.570 -0.402 0.000 4.327 273 I HA 0.710 4.880 4.170 0.001 0.000 0.331 273 I C 1.079 177.030 176.117 -0.276 0.000 1.348 273 I CA 0.462 61.576 61.300 -0.310 0.000 1.152 273 I CB 1.043 38.775 38.000 -0.446 0.000 1.151 273 I HN 0.228 nan 8.210 nan 0.000 0.410 274 G N 1.366 109.915 108.800 -0.419 0.000 2.425 274 G HA2 -0.049 3.912 3.960 0.001 0.000 0.177 274 G HA3 -0.049 3.912 3.960 0.001 0.000 0.177 274 G C 0.101 174.523 174.900 -0.796 0.000 0.999 274 G CA -0.364 44.562 45.100 -0.291 0.000 0.723 274 G HN 0.157 nan 8.290 nan 0.000 0.491 275 M N 0.878 119.794 119.600 -1.141 0.000 2.227 275 M HA 0.274 4.754 4.480 0.001 0.000 0.316 275 M C 0.164 176.187 176.300 -0.463 0.000 1.144 275 M CA -0.270 54.412 55.300 -1.029 0.000 1.121 275 M CB 0.717 32.743 32.600 -0.958 0.000 1.440 275 M HN 0.152 nan 8.290 nan 0.000 0.473 276 N N 0.454 118.991 118.700 -0.271 0.000 2.426 276 N HA 0.076 4.816 4.740 0.001 0.000 0.257 276 N C 0.319 175.798 175.510 -0.053 0.000 1.002 276 N CA 0.047 53.033 53.050 -0.106 0.000 0.942 276 N CB 1.357 39.837 38.487 -0.010 0.000 1.112 276 N HN 0.591 nan 8.380 nan 0.000 0.499 277 S N 3.422 119.085 115.700 -0.061 0.000 2.400 277 S HA -0.098 4.373 4.470 0.001 0.000 0.232 277 S C 1.745 176.345 174.600 -0.001 0.000 1.025 277 S CA 1.103 59.283 58.200 -0.033 0.000 0.993 277 S CB 0.082 63.259 63.200 -0.038 0.000 0.808 277 S HN 0.583 nan 8.310 nan 0.000 0.478 278 R N 0.824 121.326 120.500 0.003 0.000 2.073 278 R HA 0.135 4.475 4.340 0.001 0.000 0.229 278 R C 2.245 178.562 176.300 0.028 0.000 1.120 278 R CA 0.716 56.822 56.100 0.011 0.000 0.967 278 R CB -1.317 28.990 30.300 0.011 0.000 0.862 278 R HN 0.410 nan 8.270 nan 0.000 0.436 279 L N 0.761 122.018 121.223 0.057 0.000 2.093 279 L HA -0.080 4.260 4.340 0.001 0.000 0.208 279 L C 2.651 179.581 176.870 0.099 0.000 1.085 279 L CA 1.046 55.929 54.840 0.071 0.000 0.755 279 L CB -0.308 41.850 42.059 0.165 0.000 0.904 279 L HN 0.126 nan 8.230 nan 0.000 0.435 280 M N -1.170 118.559 119.600 0.216 0.000 2.132 280 M HA -0.201 4.280 4.480 0.001 0.000 0.263 280 M C 2.405 178.796 176.300 0.153 0.000 1.065 280 M CA 1.936 57.396 55.300 0.266 0.000 1.122 280 M CB -0.295 32.408 32.600 0.171 0.000 1.365 280 M HN 0.020 nan 8.290 nan 0.000 0.411 281 S N -0.295 115.434 115.700 0.048 0.000 2.400 281 S HA -0.209 4.261 4.470 0.001 0.000 0.232 281 S C 2.040 176.591 174.600 -0.082 0.000 1.025 281 S CA 1.506 59.686 58.200 -0.034 0.000 0.993 281 S CB -0.417 62.734 63.200 -0.081 0.000 0.808 281 S HN 0.682 nan 8.310 nan 0.000 0.478 282 Q N -0.871 118.905 119.800 -0.040 0.000 2.167 282 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 282 Q C 1.813 177.810 176.000 -0.006 0.000 0.970 282 Q CA 1.362 57.144 55.803 -0.035 0.000 0.855 282 Q CB -0.236 28.501 28.738 -0.001 0.000 0.911 282 Q HN 0.831 nan 8.270 nan 0.000 0.438 283 Y N 0.707 120.934 120.300 -0.122 0.000 2.200 283 Y HA -0.234 4.316 4.550 0.001 0.000 0.290 283 Y C 1.950 177.900 175.900 0.084 0.000 1.137 283 Y CA 1.174 59.243 58.100 -0.050 0.000 1.163 283 Y CB -0.102 38.332 38.460 -0.043 0.000 0.988 283 Y HN 0.038 nan 8.280 nan 0.000 0.518 284 I N 0.850 121.459 120.570 0.066 0.000 2.127 284 I HA -0.294 3.877 4.170 0.001 0.000 0.241 284 I C 2.252 178.271 176.117 -0.164 0.000 1.075 284 I CA 1.532 62.792 61.300 -0.065 0.000 1.334 284 I CB -1.507 36.465 38.000 -0.046 0.000 1.040 284 I HN 0.331 nan 8.210 nan 0.000 0.405 285 E N 0.630 120.716 120.200 -0.190 0.000 2.132 285 E HA -0.321 4.029 4.350 0.001 0.000 0.218 285 E C 2.177 178.752 176.600 -0.042 0.000 1.058 285 E CA 2.012 58.296 56.400 -0.193 0.000 0.882 285 E CB -1.090 28.455 29.700 -0.258 0.000 0.774 285 E HN 0.521 nan 8.360 nan 0.000 0.467 286 F N 1.728 121.584 119.950 -0.157 0.000 2.134 286 F HA -0.207 4.321 4.527 0.001 0.000 0.299 286 F C 2.354 178.010 175.800 -0.241 0.000 1.097 286 F CA 1.241 59.138 58.000 -0.172 0.000 1.264 286 F CB -0.238 38.641 39.000 -0.201 0.000 1.001 286 F HN -0.179 nan 8.300 nan 0.000 0.479 287 V N 0.932 120.580 119.914 -0.443 0.000 2.261 287 V HA -0.319 3.801 4.120 0.001 0.000 0.246 287 V C 2.836 178.726 176.094 -0.341 0.000 1.047 287 V CA 1.884 63.899 62.300 -0.475 0.000 1.015 287 V CB -1.857 29.765 31.823 -0.336 0.000 0.642 287 V HN 0.496 nan 8.190 nan 0.000 0.446 288 A N -0.018 122.658 122.820 -0.240 0.000 1.892 288 A HA -0.322 3.998 4.320 0.001 0.000 0.218 288 A C 2.039 179.509 177.584 -0.189 0.000 1.188 288 A CA 2.323 54.255 52.037 -0.176 0.000 0.631 288 A CB -0.805 18.110 19.000 -0.142 0.000 0.822 288 A HN 0.544 nan 8.150 nan 0.000 0.447 289 D N -0.920 119.350 120.400 -0.217 0.000 2.106 289 D HA -0.196 4.445 4.640 0.001 0.000 0.191 289 D C 2.110 178.254 176.300 -0.261 0.000 0.997 289 D CA 1.672 55.539 54.000 -0.221 0.000 0.834 289 D CB -0.363 40.321 40.800 -0.193 0.000 0.956 289 D HN 0.583 nan 8.370 nan 0.000 0.448 290 R N 0.575 120.824 120.500 -0.418 0.000 2.120 290 R HA -0.103 4.238 4.340 0.001 0.000 0.234 290 R C 2.344 178.517 176.300 -0.211 0.000 1.123 290 R CA 0.667 56.546 56.100 -0.369 0.000 0.975 290 R CB -0.363 29.590 30.300 -0.578 0.000 0.866 290 R HN 0.198 nan 8.270 nan 0.000 0.446 291 L N 0.733 121.841 121.223 -0.192 0.000 1.976 291 L HA -0.187 4.153 4.340 0.001 0.000 0.209 291 L C 1.907 178.719 176.870 -0.096 0.000 1.071 291 L CA 1.661 56.433 54.840 -0.113 0.000 0.746 291 L CB -0.775 41.228 42.059 -0.094 0.000 0.890 291 L HN 0.287 nan 8.230 nan 0.000 0.432 292 L N 0.748 121.905 121.223 -0.109 0.000 2.085 292 L HA -0.283 4.057 4.340 0.001 0.000 0.218 292 L C 2.853 179.685 176.870 -0.064 0.000 1.080 292 L CA 1.895 56.681 54.840 -0.090 0.000 0.776 292 L CB -1.341 40.656 42.059 -0.104 0.000 0.891 292 L HN 0.437 nan 8.230 nan 0.000 0.437 293 E N -1.991 118.167 120.200 -0.070 0.000 2.072 293 E HA -0.179 4.171 4.350 0.001 0.000 0.190 293 E C 2.410 179.000 176.600 -0.016 0.000 0.982 293 E CA 1.321 57.698 56.400 -0.039 0.000 0.803 293 E CB -1.165 28.507 29.700 -0.047 0.000 0.755 293 E HN 0.550 nan 8.360 nan 0.000 0.453 294 c N 1.023 119.607 118.600 -0.026 0.000 2.410 294 c HA -0.044 4.527 4.570 0.001 0.000 0.281 294 c C 2.349 176.454 174.090 0.025 0.000 1.318 294 c CA 0.450 56.781 56.329 0.003 0.000 1.776 294 c CB -1.063 41.444 42.510 -0.005 0.000 1.942 294 c HN 0.308 nan 8.230 nan 0.000 0.508 295 L N 0.382 121.607 121.223 0.004 0.000 2.607 295 L HA 0.246 4.586 4.340 0.001 0.000 0.228 295 L C 1.588 178.522 176.870 0.107 0.000 1.123 295 L CA 0.818 55.671 54.840 0.022 0.000 0.890 295 L CB -0.525 41.457 42.059 -0.129 0.000 1.103 295 L HN 0.537 nan 8.230 nan 0.000 0.468 296 G N 0.199 109.041 108.800 0.070 0.000 2.256 296 G HA2 -0.234 3.726 3.960 0.001 0.000 0.272 296 G HA3 -0.234 3.726 3.960 0.001 0.000 0.272 296 G C -0.193 174.746 174.900 0.065 0.000 1.076 296 G CA 0.015 45.161 45.100 0.076 0.000 0.882 296 G HN 0.341 nan 8.290 nan 0.000 0.497 297 C N 0.025 119.342 119.300 0.028 0.000 2.898 297 C HA 0.838 5.298 4.460 0.001 0.000 0.304 297 C C 0.810 175.799 174.990 -0.002 0.000 1.237 297 C CA -0.133 58.894 59.018 0.015 0.000 1.529 297 C CB 1.754 29.490 27.740 -0.007 0.000 2.021 297 C HN 1.045 nan 8.230 nan 0.000 0.474 298 S N 1.392 117.096 115.700 0.007 0.000 2.580 298 S HA 0.323 4.793 4.470 0.001 0.000 0.274 298 S C -0.204 174.374 174.600 -0.036 0.000 1.329 298 S CA -0.520 57.688 58.200 0.014 0.000 1.036 298 S CB 0.394 63.622 63.200 0.047 0.000 0.919 298 S HN 0.663 nan 8.310 nan 0.000 0.515 299 K N 0.089 120.432 120.400 -0.095 0.000 2.185 299 K HA 0.192 4.513 4.320 0.001 0.000 0.245 299 K C 0.197 176.610 176.600 -0.312 0.000 1.035 299 K CA -0.081 56.014 56.287 -0.321 0.000 0.847 299 K CB 0.087 32.162 32.500 -0.709 0.000 1.056 299 K HN 0.447 nan 8.250 nan 0.000 0.518 300 V N -0.184 119.536 119.914 -0.324 0.000 3.283 300 V HA 0.027 4.148 4.120 0.001 0.000 0.265 300 V C -0.499 175.617 176.094 0.036 0.000 1.672 300 V CA 0.041 62.286 62.300 -0.091 0.000 1.020 300 V CB 0.431 32.245 31.823 -0.014 0.000 0.854 300 V HN 0.714 nan 8.190 nan 0.000 0.408 301 F N 0.850 120.687 119.950 -0.188 0.000 2.815 301 F HA 0.457 4.984 4.527 0.001 0.000 0.335 301 F C 0.573 176.354 175.800 -0.031 0.000 1.179 301 F CA -0.637 57.326 58.000 -0.061 0.000 1.204 301 F CB -0.138 38.835 39.000 -0.045 0.000 1.050 301 F HN 0.312 nan 8.300 nan 0.000 0.510 302 H N 0.793 119.870 119.070 0.012 0.000 1.613 302 H HA -0.056 4.500 4.556 0.001 0.000 0.303 302 H C -0.184 175.100 175.328 -0.073 0.000 0.700 302 H CA 1.121 57.153 56.048 -0.027 0.000 1.155 302 H CB -0.929 28.793 29.762 -0.066 0.000 1.378 302 H HN 0.257 nan 8.280 nan 0.000 0.247 303 S N 2.431 118.227 115.700 0.162 0.000 2.572 303 S HA 0.425 4.895 4.470 0.001 0.000 0.274 303 S C -0.258 174.441 174.600 0.164 0.000 1.150 303 S CA -1.520 56.770 58.200 0.149 0.000 0.944 303 S CB 2.490 65.895 63.200 0.341 0.000 1.071 303 S HN 0.255 nan 8.310 nan 0.000 0.479 304 K N 1.476 121.895 120.400 0.031 0.000 2.159 304 K HA 0.175 4.496 4.320 0.001 0.000 0.242 304 K C 0.128 176.518 176.600 -0.351 0.000 1.043 304 K CA -0.354 55.878 56.287 -0.092 0.000 0.856 304 K CB 0.052 32.494 32.500 -0.096 0.000 1.072 304 K HN 0.712 nan 8.250 nan 0.000 0.514 305 N N 1.723 120.089 118.700 -0.557 0.000 2.421 305 N HA 0.071 4.812 4.740 0.001 0.000 0.260 305 N C -1.929 173.250 175.510 -0.551 0.000 1.173 305 N CA -1.300 51.258 53.050 -0.821 0.000 0.960 305 N CB 0.524 38.569 38.487 -0.736 0.000 1.273 305 N HN 0.177 nan 8.380 nan 0.000 0.497 306 P HA -0.072 nan 4.420 nan 0.000 0.216 306 P C -0.744 176.074 177.300 -0.803 0.000 1.153 306 P CA 1.306 63.965 63.100 -0.735 0.000 0.858 306 P CB 0.136 31.181 31.700 -1.091 0.000 0.789 307 F N -1.214 118.471 119.950 -0.442 0.000 2.493 307 F HA 0.322 4.849 4.527 0.001 0.000 0.329 307 F C 1.264 176.650 175.800 -0.689 0.000 1.126 307 F CA -1.377 56.080 58.000 -0.905 0.000 0.937 307 F CB 0.225 38.312 39.000 -1.522 0.000 1.146 307 F HN -0.139 nan 8.300 nan 0.000 0.442 308 N N 1.812 120.214 118.700 -0.496 0.000 2.395 308 N HA -0.023 4.718 4.740 0.001 0.000 0.175 308 N C 0.331 175.811 175.510 -0.051 0.000 1.029 308 N CA -0.254 52.674 53.050 -0.203 0.000 0.897 308 N CB 0.007 38.441 38.487 -0.089 0.000 0.991 308 N HN 0.573 nan 8.380 nan 0.000 0.441 309 W N 0.000 121.362 121.300 0.103 0.000 2.388 309 W HA 0.000 4.660 4.660 0.001 0.000 0.303 309 W CA 0.000 57.377 57.345 0.053 0.000 1.226 309 W CB 0.000 29.475 29.460 0.025 0.000 1.126 309 W HN 0.000 nan 8.180 nan 0.000 0.535