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 3om3_1_B DATA FIRST_RESID 30 DATA SEQUENCE LEIIGRPQPG GTGFQPSASP VATQIHWLDG FILVIIAAIT IFVTLLILYA DATA SEQUENCE VWRFHEKRNK VPARFTHNSP LEIAWTIVPI VILVAIGAFS LPVLFNQQEI DATA SEQUENCE PEADVTVKVT GYQWYWGYEY PDEEISFESY MIGSPATGGD NRMSPEVEQQ DATA SEQUENCE LIEAGYSRDE FLLATDTAMV VPVNKTVVVQ VTGADVIHSW TVPAFGVKQD DATA SEQUENCE AVPGRLAQLW FRAEREGIFF GQCSELCGIS HAYMPITVKV VSEEAYAAWL DATA SEQUENCE EQHHHH 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.828 176.870 -0.070 0.000 1.165 30 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 30 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 31 E N 3.017 123.165 120.200 -0.087 0.000 2.289 31 E HA 0.346 4.696 4.350 0.001 0.000 0.278 31 E C -0.645 175.841 176.600 -0.190 0.000 1.032 31 E CA -0.560 55.780 56.400 -0.100 0.000 0.854 31 E CB 1.088 30.741 29.700 -0.078 0.000 1.046 31 E HN 0.394 nan 8.360 nan 0.000 0.409 32 I N 6.711 127.201 120.570 -0.133 0.000 2.389 32 I HA -0.013 4.158 4.170 0.001 0.000 0.295 32 I C 0.913 176.901 176.117 -0.214 0.000 1.117 32 I CA 0.258 61.450 61.300 -0.180 0.000 1.317 32 I CB 0.173 38.183 38.000 0.016 0.000 1.431 32 I HN 0.591 nan 8.210 nan 0.000 0.521 33 I N 4.270 124.583 120.570 -0.429 0.000 3.194 33 I HA 0.139 4.310 4.170 0.001 0.000 0.271 33 I C 1.707 177.733 176.117 -0.152 0.000 1.150 33 I CA 0.197 61.327 61.300 -0.283 0.000 1.440 33 I CB 0.037 37.856 38.000 -0.301 0.000 1.276 33 I HN 0.596 nan 8.210 nan 0.000 0.457 34 G N 4.308 112.955 108.800 -0.255 0.000 2.915 34 G HA2 0.418 4.378 3.960 0.001 0.000 0.298 34 G HA3 0.418 4.378 3.960 0.001 0.000 0.298 34 G C -0.204 174.697 174.900 0.002 0.000 0.837 34 G CA -0.085 45.023 45.100 0.015 0.000 1.752 34 G HN 0.136 nan 8.290 nan 0.000 0.526 35 R N 1.641 122.180 120.500 0.065 0.000 2.692 35 R HA 0.521 4.861 4.340 0.001 0.000 0.269 35 R C -3.513 172.826 176.300 0.066 0.000 1.030 35 R CA -2.087 54.094 56.100 0.134 0.000 0.882 35 R CB 0.323 30.763 30.300 0.234 0.000 1.250 35 R HN 0.100 nan 8.270 nan 0.000 0.465 36 P HA 0.244 nan 4.420 nan 0.000 0.274 36 P C -0.993 176.317 177.300 0.017 0.000 1.231 36 P CA -0.257 62.853 63.100 0.016 0.000 0.790 36 P CB 0.827 32.521 31.700 -0.009 0.000 0.951 37 Q N 1.410 121.217 119.800 0.012 0.000 2.365 37 Q HA 0.461 4.802 4.340 0.001 0.000 0.269 37 Q C -2.305 173.696 176.000 0.001 0.000 1.061 37 Q CA -2.099 53.711 55.803 0.011 0.000 0.816 37 Q CB 0.819 29.567 28.738 0.017 0.000 1.325 37 Q HN 0.342 nan 8.270 nan 0.000 0.446 38 P HA -0.016 nan 4.420 nan 0.000 0.262 38 P C 0.559 177.854 177.300 -0.008 0.000 1.182 38 P CA 0.966 64.064 63.100 -0.004 0.000 0.761 38 P CB 0.264 31.965 31.700 0.000 0.000 0.795 39 G N 2.300 111.091 108.800 -0.014 0.000 2.168 39 G HA2 -0.205 3.755 3.960 0.001 0.000 0.263 39 G HA3 -0.205 3.755 3.960 0.001 0.000 0.263 39 G C 0.691 175.576 174.900 -0.025 0.000 0.977 39 G CA -0.098 44.991 45.100 -0.019 0.000 0.659 39 G HN 0.931 nan 8.290 nan 0.000 0.533 40 G N -0.527 108.259 108.800 -0.024 0.000 2.391 40 G HA2 0.480 4.440 3.960 0.001 0.000 0.234 40 G HA3 0.480 4.440 3.960 0.001 0.000 0.234 40 G C 1.051 175.919 174.900 -0.054 0.000 1.284 40 G CA 1.163 46.245 45.100 -0.031 0.000 0.873 40 G HN 1.404 nan 8.290 nan 0.000 0.549 41 T N -0.798 113.714 114.554 -0.070 0.000 3.016 41 T HA 0.408 4.758 4.350 0.001 0.000 0.271 41 T C 1.020 175.623 174.700 -0.162 0.000 0.968 41 T CA 0.541 62.579 62.100 -0.104 0.000 0.891 41 T CB 0.546 69.361 68.868 -0.088 0.000 1.149 41 T HN 0.821 nan 8.240 nan 0.000 0.524 42 G N 0.591 109.305 108.800 -0.142 0.000 2.552 42 G HA2 0.599 4.560 3.960 0.001 0.000 0.318 42 G HA3 0.599 4.560 3.960 0.001 0.000 0.318 42 G C -0.735 174.036 174.900 -0.214 0.000 1.240 42 G CA -0.988 43.987 45.100 -0.208 0.000 1.002 42 G HN 0.160 nan 8.290 nan 0.000 0.493 43 F N -0.140 119.717 119.950 -0.154 0.000 2.535 43 F HA 0.163 4.690 4.527 0.000 0.000 0.332 43 F C 1.543 177.316 175.800 -0.044 0.000 1.208 43 F CA 0.228 58.115 58.000 -0.189 0.000 1.330 43 F CB 0.438 39.083 39.000 -0.593 0.000 1.167 43 F HN 0.248 nan 8.300 nan 0.000 0.597 44 Q N 1.619 121.575 119.800 0.259 0.000 2.354 44 Q HA 0.197 4.537 4.340 0.001 0.000 0.244 44 Q C -2.179 173.987 176.000 0.277 0.000 0.969 44 Q CA -1.796 54.120 55.803 0.189 0.000 0.885 44 Q CB 0.177 28.985 28.738 0.118 0.000 1.241 44 Q HN 0.210 nan 8.270 nan 0.000 0.461 45 P HA -0.117 nan 4.420 nan 0.000 0.263 45 P C -0.615 176.764 177.300 0.130 0.000 1.175 45 P CA 0.401 63.614 63.100 0.189 0.000 0.761 45 P CB 0.509 32.290 31.700 0.135 0.000 0.794 46 S N 2.341 118.031 115.700 -0.016 0.000 2.549 46 S HA 0.393 4.863 4.470 0.001 0.000 0.279 46 S C 0.788 175.360 174.600 -0.047 0.000 1.321 46 S CA 0.214 58.288 58.200 -0.209 0.000 1.054 46 S CB -0.266 62.657 63.200 -0.462 0.000 0.899 46 S HN 0.478 nan 8.310 nan 0.000 0.497 47 A N 3.319 126.110 122.820 -0.050 0.000 2.628 47 A HA 0.497 4.817 4.320 0.001 0.000 0.267 47 A C 0.309 177.861 177.584 -0.053 0.000 1.159 47 A CA 0.166 52.193 52.037 -0.016 0.000 0.972 47 A CB -0.073 18.863 19.000 -0.107 0.000 1.211 47 A HN 1.103 nan 8.150 nan 0.000 0.576 48 S N -1.163 114.492 115.700 -0.074 0.000 2.595 48 S HA 0.644 5.114 4.470 0.001 0.000 0.281 48 S C -2.445 172.092 174.600 -0.104 0.000 1.117 48 S CA -0.998 57.140 58.200 -0.103 0.000 0.873 48 S CB 2.059 65.169 63.200 -0.149 0.000 1.108 48 S HN -0.085 nan 8.310 nan 0.000 0.477 49 P HA -0.048 nan 4.420 nan 0.000 0.218 49 P C 1.516 178.778 177.300 -0.063 0.000 1.149 49 P CA 0.713 63.791 63.100 -0.037 0.000 0.817 49 P CB -0.129 31.598 31.700 0.044 0.000 0.785 50 V N 0.923 120.756 119.914 -0.134 0.000 2.358 50 V HA -0.215 3.905 4.120 0.001 0.000 0.246 50 V C 2.851 178.870 176.094 -0.123 0.000 1.047 50 V CA 2.149 64.360 62.300 -0.149 0.000 1.035 50 V CB -1.615 30.012 31.823 -0.326 0.000 0.658 50 V HN 0.101 nan 8.190 nan 0.000 0.452 51 A N -0.487 122.238 122.820 -0.157 0.000 1.908 51 A HA -0.254 4.066 4.320 0.001 0.000 0.218 51 A C 2.394 179.815 177.584 -0.272 0.000 1.181 51 A CA 2.627 54.547 52.037 -0.193 0.000 0.627 51 A CB -0.987 17.880 19.000 -0.221 0.000 0.818 51 A HN 0.499 nan 8.150 nan 0.000 0.445 52 T N -0.042 114.369 114.554 -0.237 0.000 2.746 52 T HA -0.168 4.182 4.350 0.001 0.000 0.267 52 T C 2.073 176.783 174.700 0.017 0.000 1.039 52 T CA 1.682 63.678 62.100 -0.173 0.000 1.142 52 T CB -0.265 68.542 68.868 -0.102 0.000 0.866 52 T HN 0.618 nan 8.240 nan 0.000 0.444 53 Q N 0.040 119.856 119.800 0.027 0.000 2.084 53 Q HA -0.085 4.255 4.340 0.001 0.000 0.202 53 Q C 2.323 178.426 176.000 0.172 0.000 0.978 53 Q CA 1.042 56.913 55.803 0.113 0.000 0.844 53 Q CB -0.265 28.516 28.738 0.072 0.000 0.898 53 Q HN 0.411 nan 8.270 nan 0.000 0.426 54 I N 0.361 120.974 120.570 0.071 0.000 2.163 54 I HA -0.251 3.919 4.170 0.001 0.000 0.243 54 I C 2.067 178.189 176.117 0.009 0.000 1.085 54 I CA 1.701 63.012 61.300 0.017 0.000 1.347 54 I CB -1.520 36.412 38.000 -0.113 0.000 1.044 54 I HN 0.229 nan 8.210 nan 0.000 0.408 55 H N -1.436 117.507 119.070 -0.212 0.000 2.352 55 H HA -0.236 4.320 4.556 0.001 0.000 0.299 55 H C 1.967 177.363 175.328 0.114 0.000 1.097 55 H CA 1.860 57.841 56.048 -0.111 0.000 1.311 55 H CB -0.685 29.063 29.762 -0.023 0.000 1.377 55 H HN 0.444 nan 8.280 nan 0.000 0.504 56 W N 0.465 121.844 121.300 0.132 0.000 2.379 56 W HA -0.139 4.521 4.660 0.001 0.000 0.307 56 W C 2.197 178.772 176.519 0.093 0.000 1.200 56 W CA 0.991 58.388 57.345 0.088 0.000 1.297 56 W CB -0.436 29.040 29.460 0.026 0.000 1.140 56 W HN 0.190 nan 8.180 nan 0.000 0.507 57 L N 0.999 122.406 121.223 0.308 0.000 2.083 57 L HA -0.182 4.158 4.340 0.001 0.000 0.209 57 L C 2.077 179.002 176.870 0.092 0.000 1.083 57 L CA 2.574 57.530 54.840 0.193 0.000 0.752 57 L CB -1.244 40.993 42.059 0.296 0.000 0.899 57 L HN 0.142 nan 8.230 nan 0.000 0.433 58 D N -1.026 119.444 120.400 0.118 0.000 2.103 58 D HA -0.150 4.490 4.640 0.001 0.000 0.199 58 D C 1.990 178.313 176.300 0.038 0.000 0.978 58 D CA 1.209 55.294 54.000 0.143 0.000 0.829 58 D CB 0.023 41.042 40.800 0.366 0.000 0.981 58 D HN 0.449 nan 8.370 nan 0.000 0.464 59 G N 0.124 108.923 108.800 -0.001 0.000 2.450 59 G HA2 -0.280 3.680 3.960 0.001 0.000 0.220 59 G HA3 -0.280 3.680 3.960 0.001 0.000 0.220 59 G C 1.524 176.300 174.900 -0.208 0.000 1.130 59 G CA 0.556 45.595 45.100 -0.102 0.000 0.760 59 G HN 0.387 nan 8.290 nan 0.000 0.557 60 F N 1.102 120.739 119.950 -0.522 0.000 2.084 60 F HA 0.040 4.567 4.527 0.000 0.000 0.296 60 F C 2.458 178.072 175.800 -0.310 0.000 1.111 60 F CA 1.253 58.904 58.000 -0.582 0.000 1.224 60 F CB -0.053 38.349 39.000 -0.997 0.000 0.991 60 F HN 0.080 nan 8.300 nan 0.000 0.471 61 I N 0.010 120.413 120.570 -0.279 0.000 2.361 61 I HA -0.252 3.918 4.170 0.001 0.000 0.251 61 I C 2.212 178.196 176.117 -0.222 0.000 1.133 61 I CA 0.614 61.754 61.300 -0.265 0.000 1.413 61 I CB -0.486 37.480 38.000 -0.058 0.000 1.073 61 I HN 0.274 nan 8.210 nan 0.000 0.424 62 L N 0.468 121.589 121.223 -0.171 0.000 2.017 62 L HA -0.172 4.168 4.340 0.001 0.000 0.208 62 L C 2.487 179.258 176.870 -0.165 0.000 1.073 62 L CA 1.761 56.516 54.840 -0.142 0.000 0.745 62 L CB -0.520 41.469 42.059 -0.116 0.000 0.894 62 L HN -0.030 nan 8.230 nan 0.000 0.432 63 V N -0.070 119.720 119.914 -0.207 0.000 2.252 63 V HA -0.357 3.764 4.120 0.001 0.000 0.249 63 V C 2.516 178.483 176.094 -0.212 0.000 1.056 63 V CA 1.954 64.134 62.300 -0.200 0.000 1.022 63 V CB -0.636 31.056 31.823 -0.219 0.000 0.641 63 V HN 0.376 nan 8.190 nan 0.000 0.445 64 I N 0.438 120.827 120.570 -0.302 0.000 2.127 64 I HA -0.248 3.922 4.170 0.001 0.000 0.241 64 I C 2.463 178.484 176.117 -0.160 0.000 1.075 64 I CA 2.330 63.474 61.300 -0.260 0.000 1.334 64 I CB -1.342 36.455 38.000 -0.338 0.000 1.040 64 I HN 0.458 nan 8.210 nan 0.000 0.405 65 I N -0.784 119.701 120.570 -0.142 0.000 2.546 65 I HA -0.055 4.115 4.170 0.001 0.000 0.255 65 I C 2.518 178.595 176.117 -0.067 0.000 1.163 65 I CA 1.351 62.598 61.300 -0.088 0.000 1.457 65 I CB -0.604 37.351 38.000 -0.075 0.000 1.092 65 I HN 0.028 nan 8.210 nan 0.000 0.434 66 A N 1.596 124.368 122.820 -0.080 0.000 1.930 66 A HA 0.090 4.410 4.320 0.001 0.000 0.217 66 A C 2.588 180.150 177.584 -0.037 0.000 1.175 66 A CA 1.625 53.627 52.037 -0.058 0.000 0.627 66 A CB -0.882 18.077 19.000 -0.068 0.000 0.815 66 A HN 0.573 nan 8.150 nan 0.000 0.443 67 A N 0.286 123.073 122.820 -0.054 0.000 1.858 67 A HA -0.081 4.239 4.320 0.001 0.000 0.216 67 A C 2.095 179.690 177.584 0.019 0.000 1.190 67 A CA 1.499 53.515 52.037 -0.035 0.000 0.617 67 A CB -0.692 18.256 19.000 -0.087 0.000 0.827 67 A HN 0.482 nan 8.150 nan 0.000 0.443 68 I N -0.305 120.263 120.570 -0.003 0.000 2.194 68 I HA -0.270 3.900 4.170 0.001 0.000 0.246 68 I C 2.574 178.752 176.117 0.102 0.000 1.093 68 I CA 1.859 63.196 61.300 0.062 0.000 1.355 68 I CB -0.764 37.243 38.000 0.013 0.000 1.046 68 I HN 0.271 nan 8.210 nan 0.000 0.413 69 T N 1.280 115.860 114.554 0.042 0.000 2.737 69 T HA -0.056 4.294 4.350 0.001 0.000 0.265 69 T C 2.001 176.726 174.700 0.042 0.000 1.038 69 T CA 1.084 63.201 62.100 0.028 0.000 1.144 69 T CB -0.083 68.783 68.868 -0.003 0.000 0.866 69 T HN 0.134 nan 8.240 nan 0.000 0.434 70 I N 0.823 121.423 120.570 0.049 0.000 2.163 70 I HA -0.144 4.027 4.170 0.001 0.000 0.243 70 I C 2.151 178.326 176.117 0.096 0.000 1.085 70 I CA 1.517 62.849 61.300 0.052 0.000 1.347 70 I CB -1.289 36.736 38.000 0.042 0.000 1.044 70 I HN 0.222 nan 8.210 nan 0.000 0.408 71 F N 1.792 121.729 119.950 -0.022 0.000 2.046 71 F HA -0.257 4.270 4.527 0.000 0.000 0.297 71 F C 2.608 178.409 175.800 0.001 0.000 1.123 71 F CA 1.911 59.904 58.000 -0.012 0.000 1.199 71 F CB -0.176 38.815 39.000 -0.015 0.000 0.972 71 F HN -0.221 nan 8.300 nan 0.000 0.474 72 V N 0.052 119.957 119.914 -0.015 0.000 2.332 72 V HA -0.349 3.771 4.120 0.001 0.000 0.248 72 V C 2.252 178.289 176.094 -0.096 0.000 1.055 72 V CA 2.433 64.667 62.300 -0.109 0.000 1.038 72 V CB -1.102 30.713 31.823 -0.014 0.000 0.651 72 V HN 0.492 nan 8.190 nan 0.000 0.450 73 T N 0.360 114.889 114.554 -0.043 0.000 2.708 73 T HA -0.120 4.230 4.350 0.001 0.000 0.266 73 T C 1.885 176.567 174.700 -0.030 0.000 1.037 73 T CA 1.537 63.620 62.100 -0.028 0.000 1.146 73 T CB -0.289 68.572 68.868 -0.012 0.000 0.865 73 T HN 0.302 nan 8.240 nan 0.000 0.435 74 L N 0.397 121.593 121.223 -0.045 0.000 2.046 74 L HA -0.026 4.314 4.340 0.001 0.000 0.208 74 L C 2.576 179.432 176.870 -0.023 0.000 1.077 74 L CA 1.021 55.841 54.840 -0.033 0.000 0.747 74 L CB -0.677 41.361 42.059 -0.035 0.000 0.896 74 L HN 0.242 nan 8.230 nan 0.000 0.432 75 L N -0.218 120.920 121.223 -0.142 0.000 2.013 75 L HA -0.293 4.048 4.340 0.001 0.000 0.212 75 L C 2.544 179.451 176.870 0.061 0.000 1.073 75 L CA 1.648 56.435 54.840 -0.089 0.000 0.753 75 L CB -0.418 41.470 42.059 -0.285 0.000 0.890 75 L HN 0.247 nan 8.230 nan 0.000 0.432 76 I N -0.542 120.037 120.570 0.015 0.000 2.179 76 I HA -0.326 3.844 4.170 0.001 0.000 0.242 76 I C 2.409 178.578 176.117 0.087 0.000 1.088 76 I CA 1.303 62.632 61.300 0.048 0.000 1.357 76 I CB -0.162 37.845 38.000 0.013 0.000 1.051 76 I HN 0.212 nan 8.210 nan 0.000 0.409 77 L N -0.884 120.386 121.223 0.078 0.000 2.056 77 L HA -0.233 4.107 4.340 0.001 0.000 0.207 77 L C 2.641 179.601 176.870 0.149 0.000 1.078 77 L CA 1.401 56.292 54.840 0.086 0.000 0.749 77 L CB -0.739 41.346 42.059 0.043 0.000 0.901 77 L HN 0.258 nan 8.230 nan 0.000 0.433 78 Y N 0.864 121.203 120.300 0.066 0.000 2.114 78 Y HA -0.299 4.252 4.550 0.000 0.000 0.284 78 Y C 2.569 178.603 175.900 0.223 0.000 1.143 78 Y CA 1.638 59.817 58.100 0.131 0.000 1.135 78 Y CB -0.193 38.310 38.460 0.071 0.000 0.980 78 Y HN 0.094 nan 8.280 nan 0.000 0.499 79 A N -0.632 122.327 122.820 0.231 0.000 1.940 79 A HA -0.180 4.140 4.320 0.001 0.000 0.219 79 A C 2.305 180.014 177.584 0.208 0.000 1.176 79 A CA 1.958 54.179 52.037 0.307 0.000 0.631 79 A CB -1.348 17.874 19.000 0.371 0.000 0.814 79 A HN 0.382 nan 8.150 nan 0.000 0.446 80 V N -2.199 117.805 119.914 0.149 0.000 2.515 80 V HA -0.221 3.899 4.120 0.001 0.000 0.250 80 V C 2.056 178.208 176.094 0.098 0.000 1.058 80 V CA 1.875 64.252 62.300 0.129 0.000 1.064 80 V CB -0.623 31.262 31.823 0.104 0.000 0.675 80 V HN 0.886 nan 8.190 nan 0.000 0.461 81 W N 1.039 122.249 121.300 -0.150 0.000 2.488 81 W HA -0.086 4.574 4.660 0.000 0.000 0.304 81 W C 2.631 178.966 176.519 -0.307 0.000 1.175 81 W CA 1.432 58.650 57.345 -0.213 0.000 1.365 81 W CB -0.224 29.105 29.460 -0.218 0.000 1.131 81 W HN 0.034 nan 8.180 nan 0.000 0.520 82 R N 0.008 120.153 120.500 -0.590 0.000 2.096 82 R HA -0.123 4.218 4.340 0.001 0.000 0.235 82 R C 1.170 176.888 176.300 -0.969 0.000 1.127 82 R CA 1.789 57.214 56.100 -1.124 0.000 0.968 82 R CB -1.067 28.346 30.300 -1.478 0.000 0.861 82 R HN 0.243 nan 8.270 nan 0.000 0.440 83 F N -0.213 119.610 119.950 -0.212 0.000 2.708 83 F HA 0.274 4.801 4.527 0.001 0.000 0.300 83 F C 0.431 176.181 175.800 -0.082 0.000 1.118 83 F CA -0.715 57.212 58.000 -0.122 0.000 1.307 83 F CB -0.465 38.499 39.000 -0.060 0.000 0.986 83 F HN 0.052 nan 8.300 nan 0.000 0.522 84 H N 2.316 121.324 119.070 -0.103 0.000 2.972 84 H HA -0.036 4.520 4.556 0.000 0.000 0.343 84 H C 1.424 176.708 175.328 -0.074 0.000 1.054 84 H CA 0.860 56.856 56.048 -0.087 0.000 1.412 84 H CB 1.009 30.684 29.762 -0.145 0.000 1.385 84 H HN 0.551 nan 8.280 nan 0.000 0.600 85 E N 3.872 123.705 120.200 -0.610 0.000 2.130 85 E HA -0.229 4.122 4.350 0.001 0.000 0.196 85 E C 1.346 177.773 176.600 -0.290 0.000 0.998 85 E CA 0.973 57.136 56.400 -0.394 0.000 0.806 85 E CB 0.070 29.548 29.700 -0.371 0.000 0.738 85 E HN 0.457 nan 8.360 nan 0.000 0.459 86 K N 0.705 120.910 120.400 -0.325 0.000 2.057 86 K HA -0.121 4.199 4.320 0.001 0.000 0.207 86 K C 2.239 178.798 176.600 -0.067 0.000 1.049 86 K CA 1.537 57.778 56.287 -0.077 0.000 0.931 86 K CB -0.298 32.260 32.500 0.096 0.000 0.714 86 K HN 0.232 nan 8.250 nan 0.000 0.440 87 R N 0.583 121.032 120.500 -0.084 0.000 2.173 87 R HA 0.035 4.375 4.340 0.001 0.000 0.208 87 R C 0.306 176.520 176.300 -0.143 0.000 1.035 87 R CA 0.412 56.413 56.100 -0.165 0.000 1.004 87 R CB 0.331 30.433 30.300 -0.330 0.000 0.917 87 R HN 0.035 nan 8.270 nan 0.000 0.462 88 N N 0.550 119.190 118.700 -0.099 0.000 2.540 88 N HA 0.095 4.835 4.740 0.001 0.000 0.275 88 N C -0.551 174.938 175.510 -0.036 0.000 1.053 88 N CA -0.201 52.829 53.050 -0.033 0.000 0.876 88 N CB 1.518 40.047 38.487 0.069 0.000 1.284 88 N HN 0.041 nan 8.380 nan 0.000 0.518 89 K N 0.983 121.362 120.400 -0.036 0.000 2.211 89 K HA 0.157 4.477 4.320 0.001 0.000 0.201 89 K C 0.221 176.801 176.600 -0.034 0.000 1.052 89 K CA 0.601 56.861 56.287 -0.045 0.000 0.973 89 K CB 0.664 33.139 32.500 -0.041 0.000 0.766 89 K HN 0.210 nan 8.250 nan 0.000 0.466 90 V N 4.695 124.600 119.914 -0.016 0.000 2.334 90 V HA 0.181 4.302 4.120 0.001 0.000 0.281 90 V C -2.260 173.826 176.094 -0.013 0.000 1.016 90 V CA -1.912 60.378 62.300 -0.016 0.000 0.832 90 V CB 1.121 32.940 31.823 -0.007 0.000 0.999 90 V HN 0.156 nan 8.190 nan 0.000 0.439 91 P HA 0.276 nan 4.420 nan 0.000 0.271 91 P C 0.024 177.281 177.300 -0.072 0.000 1.216 91 P CA -0.008 63.051 63.100 -0.068 0.000 0.771 91 P CB 0.993 32.637 31.700 -0.094 0.000 0.864 92 A N 3.891 126.654 122.820 -0.094 0.000 2.433 92 A HA 0.065 4.386 4.320 0.001 0.000 0.250 92 A C 1.127 178.598 177.584 -0.189 0.000 1.113 92 A CA 0.304 52.290 52.037 -0.085 0.000 0.794 92 A CB -0.057 18.918 19.000 -0.042 0.000 1.067 92 A HN 0.655 nan 8.150 nan 0.000 0.510 93 R N -1.288 119.128 120.500 -0.139 0.000 2.539 93 R HA 0.165 4.505 4.340 0.001 0.000 0.342 93 R C -0.576 175.659 176.300 -0.108 0.000 0.941 93 R CA -0.113 55.909 56.100 -0.131 0.000 1.146 93 R CB 0.198 30.477 30.300 -0.034 0.000 1.541 93 R HN 0.727 nan 8.270 nan 0.000 0.525 94 F N 0.288 120.222 119.950 -0.026 0.000 2.506 94 F HA 0.224 4.751 4.527 0.001 0.000 0.351 94 F C 0.952 176.726 175.800 -0.043 0.000 1.136 94 F CA 0.137 58.129 58.000 -0.014 0.000 1.298 94 F CB 0.634 39.630 39.000 -0.007 0.000 1.145 94 F HN -0.147 nan 8.300 nan 0.000 0.593 95 T N -2.101 112.551 114.554 0.162 0.000 3.262 95 T HA 0.317 4.667 4.350 0.001 0.000 0.300 95 T C -0.265 174.276 174.700 -0.266 0.000 0.959 95 T CA -0.213 61.840 62.100 -0.080 0.000 0.936 95 T CB -0.757 67.990 68.868 -0.203 0.000 1.169 95 T HN 0.800 nan 8.240 nan 0.000 0.532 96 H N 1.045 120.228 119.070 0.189 0.000 2.985 96 H HA 0.639 5.196 4.556 0.001 0.000 0.360 96 H C -1.096 174.228 175.328 -0.007 0.000 1.221 96 H CA -0.743 55.346 56.048 0.068 0.000 1.121 96 H CB 2.034 31.813 29.762 0.029 0.000 1.854 96 H HN 0.094 nan 8.280 nan 0.000 0.551 97 N N 0.601 119.323 118.700 0.036 0.000 3.091 97 N HA -0.027 4.713 4.740 0.001 0.000 0.185 97 N C 0.189 175.596 175.510 -0.171 0.000 1.398 97 N CA 0.059 53.042 53.050 -0.112 0.000 0.938 97 N CB 0.405 38.773 38.487 -0.199 0.000 1.605 97 N HN 0.444 nan 8.380 nan 0.000 0.597 98 S N 1.119 116.753 115.700 -0.109 0.000 2.390 98 S HA -0.151 4.319 4.470 0.001 0.000 0.234 98 S C -0.940 173.564 174.600 -0.160 0.000 1.063 98 S CA 1.972 60.099 58.200 -0.122 0.000 1.108 98 S CB -0.454 62.695 63.200 -0.086 0.000 0.975 98 S HN 0.515 nan 8.310 nan 0.000 0.442 99 P HA -0.077 nan 4.420 nan 0.000 0.216 99 P C 1.565 178.759 177.300 -0.177 0.000 1.153 99 P CA 0.712 63.737 63.100 -0.125 0.000 0.858 99 P CB -0.063 31.581 31.700 -0.093 0.000 0.789 100 L N 0.232 121.305 121.223 -0.251 0.000 2.093 100 L HA -0.135 4.206 4.340 0.001 0.000 0.208 100 L C 1.912 178.349 176.870 -0.721 0.000 1.085 100 L CA 1.901 56.534 54.840 -0.344 0.000 0.755 100 L CB -1.262 40.599 42.059 -0.331 0.000 0.904 100 L HN -0.045 nan 8.230 nan 0.000 0.435 101 E N -0.520 119.138 120.200 -0.904 0.000 2.208 101 E HA -0.156 4.195 4.350 0.001 0.000 0.193 101 E C 2.397 178.720 176.600 -0.462 0.000 0.988 101 E CA 1.367 57.075 56.400 -1.154 0.000 0.828 101 E CB -0.420 28.907 29.700 -0.622 0.000 0.763 101 E HN 0.637 nan 8.360 nan 0.000 0.478 102 I N 1.357 121.776 120.570 -0.251 0.000 2.193 102 I HA 0.027 4.197 4.170 0.001 0.000 0.240 102 I C 2.621 178.725 176.117 -0.021 0.000 1.084 102 I CA 1.871 63.121 61.300 -0.084 0.000 1.365 102 I CB -1.620 36.342 38.000 -0.063 0.000 1.064 102 I HN 0.228 nan 8.210 nan 0.000 0.410 103 A N 0.493 123.289 122.820 -0.040 0.000 1.883 103 A HA -0.227 4.093 4.320 0.001 0.000 0.217 103 A C 2.181 179.859 177.584 0.157 0.000 1.186 103 A CA 2.243 54.304 52.037 0.039 0.000 0.624 103 A CB -1.392 17.622 19.000 0.025 0.000 0.822 103 A HN 1.438 nan 8.150 nan 0.000 0.444 104 W N 0.589 121.914 121.300 0.041 0.000 2.825 104 W HA 0.134 4.795 4.660 0.001 0.000 0.243 104 W C 1.007 177.552 176.519 0.044 0.000 1.293 104 W CA 1.170 58.545 57.345 0.051 0.000 1.403 104 W CB -1.546 27.958 29.460 0.075 0.000 1.134 104 W HN 0.149 nan 8.180 nan 0.000 0.666 105 T N 1.391 116.223 114.554 0.463 0.000 2.953 105 T HA -0.002 4.349 4.350 0.001 0.000 0.247 105 T C 1.884 176.681 174.700 0.162 0.000 1.029 105 T CA 1.128 63.407 62.100 0.298 0.000 1.144 105 T CB -0.009 69.009 68.868 0.250 0.000 0.870 105 T HN -0.079 nan 8.240 nan 0.000 0.446 106 I N 1.696 122.342 120.570 0.126 0.000 2.226 106 I HA -0.082 4.089 4.170 0.001 0.000 0.245 106 I C 2.541 178.703 176.117 0.076 0.000 1.100 106 I CA 0.890 62.239 61.300 0.083 0.000 1.374 106 I CB -1.563 36.472 38.000 0.059 0.000 1.057 106 I HN 0.080 nan 8.210 nan 0.000 0.413 107 V N 1.995 121.960 119.914 0.084 0.000 2.255 107 V HA -0.191 3.929 4.120 0.001 0.000 0.247 107 V C 0.005 176.127 176.094 0.047 0.000 1.051 107 V CA 2.267 64.601 62.300 0.058 0.000 1.018 107 V CB -1.921 29.933 31.823 0.050 0.000 0.641 107 V HN 0.255 nan 8.190 nan 0.000 0.445 108 P HA -0.174 nan 4.420 nan 0.000 0.216 108 P C 1.805 179.133 177.300 0.047 0.000 1.153 108 P CA 1.700 64.826 63.100 0.042 0.000 0.858 108 P CB -0.086 31.641 31.700 0.045 0.000 0.789 109 I N -1.472 119.133 120.570 0.057 0.000 2.286 109 I HA -0.202 3.968 4.170 0.001 0.000 0.248 109 I C 2.178 178.329 176.117 0.056 0.000 1.115 109 I CA 1.251 62.584 61.300 0.056 0.000 1.392 109 I CB -0.708 37.326 38.000 0.057 0.000 1.065 109 I HN -0.155 nan 8.210 nan 0.000 0.418 110 V N 1.286 121.233 119.914 0.054 0.000 2.261 110 V HA -0.282 3.839 4.120 0.001 0.000 0.246 110 V C 2.357 178.493 176.094 0.070 0.000 1.047 110 V CA 1.928 64.263 62.300 0.058 0.000 1.015 110 V CB -0.418 31.434 31.823 0.049 0.000 0.642 110 V HN 0.309 nan 8.190 nan 0.000 0.446 111 I N -0.361 120.241 120.570 0.054 0.000 2.151 111 I HA -0.316 3.854 4.170 0.001 0.000 0.243 111 I C 2.348 178.514 176.117 0.082 0.000 1.080 111 I CA 1.771 63.102 61.300 0.051 0.000 1.339 111 I CB -0.375 37.629 38.000 0.007 0.000 1.039 111 I HN 0.264 nan 8.210 nan 0.000 0.409 112 L N -0.369 120.898 121.223 0.073 0.000 2.056 112 L HA -0.171 4.169 4.340 0.001 0.000 0.207 112 L C 2.584 179.521 176.870 0.111 0.000 1.078 112 L CA 0.908 55.800 54.840 0.086 0.000 0.749 112 L CB -0.576 41.522 42.059 0.066 0.000 0.901 112 L HN 0.083 nan 8.230 nan 0.000 0.433 113 V N 0.233 120.205 119.914 0.097 0.000 2.343 113 V HA -0.305 3.815 4.120 0.001 0.000 0.247 113 V C 2.798 178.970 176.094 0.130 0.000 1.051 113 V CA 1.813 64.169 62.300 0.094 0.000 1.036 113 V CB -0.942 30.921 31.823 0.067 0.000 0.654 113 V HN 0.482 nan 8.190 nan 0.000 0.451 114 A N -0.046 122.878 122.820 0.173 0.000 1.883 114 A HA -0.218 4.102 4.320 0.001 0.000 0.217 114 A C 2.192 180.038 177.584 0.436 0.000 1.186 114 A CA 2.166 54.374 52.037 0.285 0.000 0.624 114 A CB -0.565 18.628 19.000 0.321 0.000 0.822 114 A HN 0.506 nan 8.150 nan 0.000 0.444 115 I N -0.485 120.315 120.570 0.383 0.000 2.113 115 I HA -0.222 3.949 4.170 0.001 0.000 0.238 115 I C 2.796 179.114 176.117 0.336 0.000 1.070 115 I CA 1.272 62.829 61.300 0.429 0.000 1.332 115 I CB -0.819 37.343 38.000 0.271 0.000 1.044 115 I HN 0.401 nan 8.210 nan 0.000 0.402 116 G N 0.492 109.421 108.800 0.216 0.000 2.469 116 G HA2 -0.330 3.630 3.960 0.001 0.000 0.219 116 G HA3 -0.330 3.630 3.960 0.001 0.000 0.219 116 G C 1.837 176.810 174.900 0.122 0.000 1.150 116 G CA 1.005 46.200 45.100 0.158 0.000 0.763 116 G HN 0.527 nan 8.290 nan 0.000 0.561 117 A N 0.080 122.947 122.820 0.079 0.000 1.948 117 A HA 0.032 4.352 4.320 0.001 0.000 0.220 117 A C 2.167 179.642 177.584 -0.181 0.000 1.177 117 A CA 1.637 53.626 52.037 -0.081 0.000 0.636 117 A CB -0.483 18.423 19.000 -0.158 0.000 0.815 117 A HN 0.381 nan 8.150 nan 0.000 0.449 118 F N -1.306 118.684 119.950 0.067 0.000 2.530 118 F HA 0.040 4.567 4.527 0.000 0.000 0.292 118 F C 2.817 178.683 175.800 0.109 0.000 1.109 118 F CA 0.987 59.025 58.000 0.063 0.000 1.450 118 F CB -0.064 38.970 39.000 0.058 0.000 1.114 118 F HN 0.253 nan 8.300 nan 0.000 0.560 119 S N 0.393 116.275 115.700 0.303 0.000 2.357 119 S HA -0.095 4.375 4.470 0.001 0.000 0.221 119 S C 2.151 176.873 174.600 0.204 0.000 1.031 119 S CA 0.890 59.238 58.200 0.247 0.000 0.982 119 S CB -0.423 62.910 63.200 0.223 0.000 0.853 119 S HN 0.303 nan 8.310 nan 0.000 0.458 120 L N 1.589 122.919 121.223 0.177 0.000 2.012 120 L HA -0.060 4.280 4.340 0.001 0.000 0.210 120 L C -0.831 176.193 176.870 0.256 0.000 1.073 120 L CA 1.528 56.501 54.840 0.221 0.000 0.748 120 L CB -1.387 40.763 42.059 0.151 0.000 0.891 120 L HN 0.318 nan 8.230 nan 0.000 0.431 121 P HA -0.158 nan 4.420 nan 0.000 0.215 121 P C 1.918 179.332 177.300 0.190 0.000 1.157 121 P CA 1.249 64.404 63.100 0.091 0.000 0.868 121 P CB 0.017 31.719 31.700 0.004 0.000 0.788 122 V N -0.476 119.543 119.914 0.175 0.000 2.332 122 V HA -0.235 3.885 4.120 0.001 0.000 0.248 122 V C 2.420 178.625 176.094 0.186 0.000 1.055 122 V CA 1.749 64.152 62.300 0.172 0.000 1.038 122 V CB -1.281 30.646 31.823 0.173 0.000 0.651 122 V HN 0.064 nan 8.190 nan 0.000 0.450 123 L N -0.892 120.457 121.223 0.209 0.000 2.093 123 L HA -0.086 4.255 4.340 0.001 0.000 0.208 123 L C 2.116 179.079 176.870 0.155 0.000 1.085 123 L CA 1.915 56.853 54.840 0.165 0.000 0.755 123 L CB -0.658 41.495 42.059 0.156 0.000 0.904 123 L HN 0.217 nan 8.230 nan 0.000 0.435 124 F N 0.056 120.053 119.950 0.078 0.000 2.113 124 F HA -0.178 4.349 4.527 0.001 0.000 0.297 124 F C 2.478 178.339 175.800 0.101 0.000 1.103 124 F CA 1.821 59.863 58.000 0.071 0.000 1.248 124 F CB -0.780 38.245 39.000 0.043 0.000 0.999 124 F HN 0.283 nan 8.300 nan 0.000 0.475 125 N N -0.022 118.858 118.700 0.299 0.000 2.272 125 N HA -0.216 4.524 4.740 0.001 0.000 0.185 125 N C 1.760 177.511 175.510 0.401 0.000 1.014 125 N CA 1.332 54.553 53.050 0.284 0.000 0.870 125 N CB -0.161 38.472 38.487 0.242 0.000 0.975 125 N HN 0.396 nan 8.380 nan 0.000 0.433 126 Q N -1.148 118.821 119.800 0.281 0.000 2.123 126 Q HA 0.028 4.369 4.340 0.001 0.000 0.196 126 Q C 1.149 177.313 176.000 0.274 0.000 0.958 126 Q CA 0.811 56.750 55.803 0.227 0.000 0.841 126 Q CB 0.223 29.016 28.738 0.092 0.000 0.915 126 Q HN 0.396 nan 8.270 nan 0.000 0.455 127 Q N 0.066 119.959 119.800 0.155 0.000 2.384 127 Q HA 0.095 4.436 4.340 0.001 0.000 0.207 127 Q C -0.297 175.743 176.000 0.067 0.000 0.904 127 Q CA 0.336 56.188 55.803 0.082 0.000 0.933 127 Q CB 0.736 29.447 28.738 -0.045 0.000 1.077 127 Q HN 0.335 nan 8.270 nan 0.000 0.522 128 E N 1.279 121.521 120.200 0.071 0.000 2.070 128 E HA 0.166 4.517 4.350 0.001 0.000 0.282 128 E C -0.597 175.970 176.600 -0.054 0.000 1.104 128 E CA -0.203 56.200 56.400 0.004 0.000 0.876 128 E CB 0.463 30.169 29.700 0.011 0.000 1.055 128 E HN 0.133 nan 8.360 nan 0.000 0.401 129 I N 6.622 127.157 120.570 -0.057 0.000 2.436 129 I HA 0.098 4.268 4.170 0.001 0.000 0.289 129 I C -1.642 174.327 176.117 -0.246 0.000 1.083 129 I CA -1.475 59.751 61.300 -0.124 0.000 1.372 129 I CB 0.107 38.096 38.000 -0.020 0.000 1.408 129 I HN 0.371 nan 8.210 nan 0.000 0.516 130 P HA 0.345 nan 4.420 nan 0.000 0.289 130 P C -0.311 176.834 177.300 -0.259 0.000 1.299 130 P CA -0.529 62.331 63.100 -0.401 0.000 0.766 130 P CB 0.330 31.645 31.700 -0.642 0.000 1.226 131 E N -0.785 119.287 120.200 -0.214 0.000 2.338 131 E HA 0.500 4.850 4.350 0.001 0.000 0.272 131 E C -0.004 176.505 176.600 -0.150 0.000 1.029 131 E CA -0.517 55.794 56.400 -0.149 0.000 0.872 131 E CB -0.090 29.540 29.700 -0.117 0.000 1.015 131 E HN 0.678 nan 8.360 nan 0.000 0.417 132 A N 2.468 125.219 122.820 -0.116 0.000 2.366 132 A HA 0.444 4.764 4.320 0.001 0.000 0.272 132 A C 0.296 177.827 177.584 -0.088 0.000 1.135 132 A CA -0.306 51.665 52.037 -0.110 0.000 0.804 132 A CB 0.402 19.347 19.000 -0.091 0.000 1.064 132 A HN 0.713 nan 8.150 nan 0.000 0.499 133 D N 1.018 121.359 120.400 -0.099 0.000 2.137 133 D HA 0.060 4.700 4.640 0.001 0.000 0.202 133 D C 0.306 176.583 176.300 -0.039 0.000 0.970 133 D CA 1.455 55.416 54.000 -0.065 0.000 0.837 133 D CB 0.119 40.871 40.800 -0.080 0.000 0.981 133 D HN 0.269 nan 8.370 nan 0.000 0.475 134 V N 0.194 120.058 119.914 -0.084 0.000 2.735 134 V HA 0.414 4.534 4.120 0.001 0.000 0.310 134 V C -0.367 175.672 176.094 -0.093 0.000 1.061 134 V CA -0.622 61.651 62.300 -0.046 0.000 0.913 134 V CB 2.424 34.187 31.823 -0.099 0.000 1.005 134 V HN -0.139 nan 8.190 nan 0.000 0.428 135 T N 3.278 117.799 114.554 -0.054 0.000 2.847 135 T HA 0.592 4.942 4.350 0.001 0.000 0.291 135 T C -0.664 173.926 174.700 -0.183 0.000 0.998 135 T CA -0.384 61.654 62.100 -0.102 0.000 0.967 135 T CB 1.425 70.263 68.868 -0.051 0.000 0.954 135 T HN 0.369 nan 8.240 nan 0.000 0.441 136 V N 3.568 123.316 119.914 -0.276 0.000 2.495 136 V HA 0.544 4.664 4.120 0.001 0.000 0.298 136 V C 0.046 175.987 176.094 -0.254 0.000 1.031 136 V CA -1.055 61.006 62.300 -0.398 0.000 0.871 136 V CB 1.882 33.402 31.823 -0.505 0.000 0.988 136 V HN 0.758 nan 8.190 nan 0.000 0.432 137 K N 3.938 124.222 120.400 -0.193 0.000 2.240 137 K HA 0.670 4.990 4.320 0.001 0.000 0.271 137 K C -1.288 175.195 176.600 -0.196 0.000 1.018 137 K CA -0.402 55.787 56.287 -0.162 0.000 0.874 137 K CB 1.511 33.958 32.500 -0.089 0.000 1.098 137 K HN 0.512 nan 8.250 nan 0.000 0.458 138 V N 3.585 123.328 119.914 -0.285 0.000 2.435 138 V HA 0.383 4.504 4.120 0.001 0.000 0.290 138 V C -0.408 175.568 176.094 -0.197 0.000 1.030 138 V CA -0.722 61.347 62.300 -0.384 0.000 0.881 138 V CB 1.649 33.046 31.823 -0.711 0.000 0.983 138 V HN 0.861 nan 8.190 nan 0.000 0.445 139 T N 3.190 117.668 114.554 -0.127 0.000 2.841 139 T HA 0.577 4.927 4.350 0.001 0.000 0.285 139 T C 0.323 174.883 174.700 -0.233 0.000 0.991 139 T CA -0.414 61.584 62.100 -0.171 0.000 0.966 139 T CB 1.620 70.341 68.868 -0.244 0.000 0.962 139 T HN 0.969 nan 8.240 nan 0.000 0.438 140 G N 2.055 110.584 108.800 -0.452 0.000 2.353 140 G HA2 0.575 4.535 3.960 0.001 0.000 0.284 140 G HA3 0.575 4.535 3.960 0.001 0.000 0.284 140 G C -1.423 172.726 174.900 -1.252 0.000 1.172 140 G CA -0.181 44.248 45.100 -1.118 0.000 0.854 140 G HN 0.577 nan 8.290 nan 0.000 0.485 141 Y N -0.507 118.959 120.300 -1.390 0.000 2.576 141 Y HA 0.366 4.916 4.550 0.000 0.000 0.346 141 Y C 0.403 175.643 175.900 -1.100 0.000 1.018 141 Y CA -0.931 56.505 58.100 -1.107 0.000 1.050 141 Y CB 1.929 39.501 38.460 -1.480 0.000 1.280 141 Y HN 0.421 nan 8.280 nan 0.000 0.474 142 Q N 2.066 121.445 119.800 -0.702 0.000 2.344 142 Q HA 0.145 4.485 4.340 0.001 0.000 0.253 142 Q C -1.384 174.245 176.000 -0.619 0.000 1.050 142 Q CA 0.069 55.080 55.803 -1.319 0.000 0.912 142 Q CB 0.611 28.180 28.738 -1.950 0.000 1.258 142 Q HN 0.512 nan 8.270 nan 0.000 0.443 143 W N 5.445 126.863 121.300 0.198 0.000 2.492 143 W HA 0.251 4.911 4.660 -0.000 0.000 0.287 143 W C -0.918 175.655 176.519 0.090 0.000 1.008 143 W CA -0.634 56.752 57.345 0.068 0.000 1.557 143 W CB 0.467 30.034 29.460 0.178 0.000 1.419 143 W HN 0.604 nan 8.180 nan 0.000 0.408 144 Y N -0.953 119.217 120.300 -0.217 0.000 2.818 144 Y HA 0.667 5.217 4.550 0.001 0.000 0.341 144 Y C -1.868 173.747 175.900 -0.474 0.000 1.283 144 Y CA -2.468 55.424 58.100 -0.347 0.000 1.075 144 Y CB 0.720 38.712 38.460 -0.781 0.000 1.370 144 Y HN 0.028 nan 8.280 nan 0.000 0.448 145 W N 0.672 122.027 121.300 0.093 0.000 2.702 145 W HA 0.721 5.381 4.660 0.001 0.000 0.331 145 W C -0.071 176.454 176.519 0.010 0.000 1.049 145 W CA -1.107 56.232 57.345 -0.009 0.000 1.230 145 W CB 2.502 31.976 29.460 0.022 0.000 1.408 145 W HN 0.901 nan 8.180 nan 0.000 0.492 146 G N 2.177 111.079 108.800 0.170 0.000 2.335 146 G HA2 0.585 4.545 3.960 0.001 0.000 0.316 146 G HA3 0.585 4.545 3.960 0.001 0.000 0.316 146 G C -1.897 172.857 174.900 -0.244 0.000 1.129 146 G CA -0.394 44.772 45.100 0.110 0.000 0.899 146 G HN 0.411 nan 8.290 nan 0.000 0.448 147 Y N 0.311 120.535 120.300 -0.126 0.000 2.409 147 Y HA 0.572 5.123 4.550 0.001 0.000 0.339 147 Y C 0.410 176.187 175.900 -0.205 0.000 1.033 147 Y CA -0.781 57.157 58.100 -0.269 0.000 1.094 147 Y CB 2.556 40.706 38.460 -0.518 0.000 1.210 147 Y HN 0.560 nan 8.280 nan 0.000 0.456 148 E N 2.009 122.251 120.200 0.070 0.000 2.290 148 E HA 0.337 4.688 4.350 0.001 0.000 0.274 148 E C -2.147 174.556 176.600 0.172 0.000 0.889 148 E CA -0.797 55.700 56.400 0.161 0.000 0.760 148 E CB 1.110 30.862 29.700 0.087 0.000 1.206 148 E HN 0.612 nan 8.360 nan 0.000 0.419 149 Y N 5.280 125.659 120.300 0.132 0.000 2.717 149 Y HA 0.262 4.813 4.550 0.001 0.000 0.329 149 Y C -1.683 174.278 175.900 0.103 0.000 1.017 149 Y CA -2.260 55.928 58.100 0.146 0.000 1.275 149 Y CB 1.102 39.694 38.460 0.220 0.000 1.109 149 Y HN 0.495 nan 8.280 nan 0.000 0.511 150 P HA -0.153 nan 4.420 nan 0.000 0.217 150 P C 0.702 178.073 177.300 0.119 0.000 1.150 150 P CA 1.486 64.657 63.100 0.119 0.000 0.832 150 P CB 0.580 32.319 31.700 0.064 0.000 0.787 151 D N -0.275 120.202 120.400 0.128 0.000 2.309 151 D HA -0.107 4.533 4.640 0.001 0.000 0.212 151 D C 1.359 177.724 176.300 0.108 0.000 0.968 151 D CA 0.963 55.028 54.000 0.108 0.000 0.882 151 D CB -0.111 40.755 40.800 0.111 0.000 0.918 151 D HN 0.336 nan 8.370 nan 0.000 0.503 152 E N -0.162 120.124 120.200 0.144 0.000 2.562 152 E HA 0.052 4.402 4.350 0.001 0.000 0.214 152 E C -0.021 176.632 176.600 0.089 0.000 0.979 152 E CA -0.105 56.346 56.400 0.085 0.000 1.002 152 E CB 0.586 30.320 29.700 0.056 0.000 1.048 152 E HN 0.259 nan 8.360 nan 0.000 0.488 153 E N 0.773 121.051 120.200 0.131 0.000 2.440 153 E HA -0.206 4.145 4.350 0.001 0.000 0.246 153 E C -0.438 176.256 176.600 0.156 0.000 1.165 153 E CA 0.338 56.824 56.400 0.143 0.000 0.726 153 E CB -1.402 28.383 29.700 0.140 0.000 1.271 153 E HN 0.323 nan 8.360 nan 0.000 0.397 154 I N 0.584 121.251 120.570 0.161 0.000 2.460 154 I HA 0.406 4.576 4.170 0.001 0.000 0.298 154 I C 0.380 176.675 176.117 0.296 0.000 0.989 154 I CA -0.450 60.941 61.300 0.153 0.000 1.173 154 I CB 1.797 39.721 38.000 -0.127 0.000 1.338 154 I HN 0.114 nan 8.210 nan 0.000 0.456 155 S N 5.540 121.452 115.700 0.353 0.000 2.547 155 S HA 0.849 5.319 4.470 0.001 0.000 0.270 155 S C -0.999 173.889 174.600 0.480 0.000 1.150 155 S CA -0.692 57.699 58.200 0.319 0.000 0.850 155 S CB 1.928 65.257 63.200 0.215 0.000 1.118 155 S HN 0.631 nan 8.310 nan 0.000 0.461 156 F N -1.252 118.901 119.950 0.339 0.000 2.807 156 F HA 0.868 5.396 4.527 0.001 0.000 0.316 156 F C -1.387 174.630 175.800 0.361 0.000 1.162 156 F CA -1.065 57.129 58.000 0.323 0.000 0.910 156 F CB 0.393 39.602 39.000 0.349 0.000 1.314 156 F HN 0.536 nan 8.300 nan 0.000 0.454 157 E N 0.141 120.645 120.200 0.506 0.000 2.207 157 E HA 0.686 5.036 4.350 0.001 0.000 0.270 157 E C -1.342 175.564 176.600 0.510 0.000 0.927 157 E CA -1.016 55.600 56.400 0.360 0.000 0.799 157 E CB 2.040 31.784 29.700 0.072 0.000 1.172 157 E HN 0.622 nan 8.360 nan 0.000 0.404 158 S N 1.623 117.588 115.700 0.441 0.000 2.596 158 S HA 0.448 4.918 4.470 0.001 0.000 0.318 158 S C -1.412 173.348 174.600 0.266 0.000 1.097 158 S CA -0.575 57.931 58.200 0.511 0.000 1.080 158 S CB 0.046 63.701 63.200 0.760 0.000 0.991 158 S HN 0.323 nan 8.310 nan 0.000 0.471 159 Y N 1.766 122.288 120.300 0.370 0.000 2.446 159 Y HA 0.438 4.988 4.550 0.000 0.000 0.338 159 Y C 0.536 176.599 175.900 0.270 0.000 1.055 159 Y CA -1.000 57.283 58.100 0.304 0.000 1.101 159 Y CB 1.147 39.722 38.460 0.191 0.000 1.221 159 Y HN 0.526 nan 8.280 nan 0.000 0.460 160 M N 4.006 123.846 119.600 0.400 0.000 2.284 160 M HA 0.119 4.600 4.480 0.001 0.000 0.351 160 M C -0.649 175.798 176.300 0.245 0.000 1.443 160 M CA 0.357 55.812 55.300 0.259 0.000 1.031 160 M CB 0.067 32.784 32.600 0.194 0.000 1.893 160 M HN 0.575 nan 8.290 nan 0.000 0.456 161 I N 5.789 126.485 120.570 0.210 0.000 2.664 161 I HA -0.005 4.165 4.170 0.001 0.000 0.284 161 I C 1.254 177.532 176.117 0.269 0.000 1.154 161 I CA 1.171 62.601 61.300 0.216 0.000 1.402 161 I CB -0.139 37.987 38.000 0.211 0.000 1.395 161 I HN 1.096 nan 8.210 nan 0.000 0.545 162 G N 3.781 112.706 108.800 0.209 0.000 2.231 162 G HA2 -0.235 3.725 3.960 0.001 0.000 0.206 162 G HA3 -0.235 3.725 3.960 0.001 0.000 0.206 162 G C 0.291 175.263 174.900 0.121 0.000 0.996 162 G CA 0.037 45.267 45.100 0.217 0.000 0.645 162 G HN 0.721 nan 8.290 nan 0.000 0.498 163 S N 0.674 116.443 115.700 0.115 0.000 2.608 163 S HA 0.579 5.049 4.470 0.001 0.000 0.261 163 S C -0.754 173.862 174.600 0.027 0.000 1.314 163 S CA -0.304 57.940 58.200 0.074 0.000 0.992 163 S CB 1.819 65.133 63.200 0.190 0.000 0.935 163 S HN -0.022 nan 8.310 nan 0.000 0.564 164 P HA -0.158 nan 4.420 nan 0.000 0.217 164 P C 1.591 178.846 177.300 -0.076 0.000 1.151 164 P CA 2.134 65.225 63.100 -0.015 0.000 0.849 164 P CB -0.331 31.380 31.700 0.018 0.000 0.787 165 A N -0.560 122.161 122.820 -0.165 0.000 1.908 165 A HA -0.203 4.118 4.320 0.001 0.000 0.218 165 A C 2.066 179.525 177.584 -0.209 0.000 1.181 165 A CA 2.581 54.390 52.037 -0.381 0.000 0.627 165 A CB -1.885 16.487 19.000 -1.047 0.000 0.818 165 A HN 0.373 nan 8.150 nan 0.000 0.445 166 T N -4.827 109.674 114.554 -0.088 0.000 3.163 166 T HA 0.446 4.796 4.350 0.001 0.000 0.252 166 T C 1.171 175.862 174.700 -0.015 0.000 1.056 166 T CA 0.954 63.041 62.100 -0.021 0.000 0.947 166 T CB 0.098 68.996 68.868 0.050 0.000 1.016 166 T HN 1.758 nan 8.240 nan 0.000 0.554 167 G N -0.115 108.665 108.800 -0.034 0.000 2.175 167 G HA2 -0.067 3.893 3.960 0.001 0.000 0.244 167 G HA3 -0.067 3.893 3.960 0.001 0.000 0.244 167 G C 0.480 175.367 174.900 -0.021 0.000 0.982 167 G CA -0.225 44.859 45.100 -0.026 0.000 0.641 167 G HN 1.021 nan 8.290 nan 0.000 0.527 168 G N -0.090 108.702 108.800 -0.013 0.000 2.532 168 G HA2 0.574 4.534 3.960 0.001 0.000 0.291 168 G HA3 0.574 4.534 3.960 0.001 0.000 0.291 168 G C 0.042 174.924 174.900 -0.029 0.000 1.349 168 G CA 0.518 45.607 45.100 -0.018 0.000 1.038 168 G HN 0.759 nan 8.290 nan 0.000 0.518 169 D N -2.007 118.364 120.400 -0.048 0.000 2.992 169 D HA 0.124 4.765 4.640 0.001 0.000 0.372 169 D C 0.301 176.512 176.300 -0.148 0.000 1.374 169 D CA -0.841 53.114 54.000 -0.075 0.000 0.769 169 D CB -0.566 40.200 40.800 -0.056 0.000 1.215 169 D HN 0.265 nan 8.370 nan 0.000 0.473 170 N N 0.707 119.301 118.700 -0.177 0.000 2.850 170 N HA -0.183 4.557 4.740 0.001 0.000 0.249 170 N C -0.416 174.999 175.510 -0.158 0.000 1.060 170 N CA 1.104 53.902 53.050 -0.419 0.000 0.825 170 N CB -1.053 36.754 38.487 -1.133 0.000 1.132 170 N HN 0.751 nan 8.380 nan 0.000 0.564 171 R N -1.201 119.315 120.500 0.026 0.000 2.854 171 R HA 0.675 5.016 4.340 0.001 0.000 0.271 171 R C 0.080 176.215 176.300 -0.274 0.000 0.994 171 R CA -0.999 55.134 56.100 0.055 0.000 0.945 171 R CB 0.915 31.201 30.300 -0.022 0.000 1.194 171 R HN -0.062 nan 8.270 nan 0.000 0.476 172 M N 2.170 121.457 119.600 -0.522 0.000 2.245 172 M HA 0.229 4.709 4.480 0.001 0.000 0.344 172 M C -0.906 175.189 176.300 -0.343 0.000 1.170 172 M CA 0.720 55.582 55.300 -0.729 0.000 1.135 172 M CB 0.654 32.929 32.600 -0.541 0.000 1.574 172 M HN 0.888 nan 8.290 nan 0.000 0.452 173 S N 3.778 119.299 115.700 -0.299 0.000 2.611 173 S HA 0.639 5.109 4.470 0.001 0.000 0.268 173 S C -2.686 171.831 174.600 -0.139 0.000 1.156 173 S CA -0.962 57.137 58.200 -0.168 0.000 0.817 173 S CB 0.871 63.994 63.200 -0.128 0.000 1.122 173 S HN 0.495 nan 8.310 nan 0.000 0.466 174 P HA -0.126 nan 4.420 nan 0.000 0.215 174 P C 1.494 178.759 177.300 -0.058 0.000 1.157 174 P CA 1.818 64.879 63.100 -0.066 0.000 0.874 174 P CB 0.018 31.690 31.700 -0.047 0.000 0.790 175 E N -0.169 119.998 120.200 -0.056 0.000 2.049 175 E HA -0.175 4.176 4.350 0.001 0.000 0.198 175 E C 1.849 178.423 176.600 -0.044 0.000 1.007 175 E CA 1.523 57.898 56.400 -0.042 0.000 0.809 175 E CB -1.253 28.424 29.700 -0.039 0.000 0.749 175 E HN -0.069 nan 8.360 nan 0.000 0.450 176 V N 0.785 120.649 119.914 -0.084 0.000 2.407 176 V HA -0.224 3.896 4.120 0.001 0.000 0.248 176 V C 2.469 178.523 176.094 -0.068 0.000 1.055 176 V CA 2.195 64.439 62.300 -0.093 0.000 1.049 176 V CB -0.599 31.082 31.823 -0.237 0.000 0.662 176 V HN 0.397 nan 8.190 nan 0.000 0.455 177 E N -0.026 120.120 120.200 -0.090 0.000 2.072 177 E HA -0.261 4.089 4.350 0.001 0.000 0.191 177 E C 2.437 179.037 176.600 -0.000 0.000 0.985 177 E CA 1.555 57.928 56.400 -0.045 0.000 0.801 177 E CB -0.108 29.558 29.700 -0.057 0.000 0.750 177 E HN 0.695 nan 8.360 nan 0.000 0.452 178 Q N 0.795 120.591 119.800 -0.007 0.000 2.096 178 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 178 Q C 1.844 177.862 176.000 0.030 0.000 0.982 178 Q CA 2.100 57.907 55.803 0.008 0.000 0.850 178 Q CB -0.895 27.843 28.738 -0.001 0.000 0.901 178 Q HN 0.489 nan 8.270 nan 0.000 0.422 179 Q N -0.515 119.307 119.800 0.038 0.000 2.167 179 Q HA 0.067 4.408 4.340 0.001 0.000 0.202 179 Q C 2.314 178.385 176.000 0.118 0.000 0.970 179 Q CA 1.111 56.956 55.803 0.069 0.000 0.855 179 Q CB -0.045 28.735 28.738 0.070 0.000 0.911 179 Q HN 0.663 nan 8.270 nan 0.000 0.438 180 L N 0.169 121.470 121.223 0.130 0.000 2.056 180 L HA -0.182 4.158 4.340 0.001 0.000 0.207 180 L C 2.166 179.148 176.870 0.188 0.000 1.078 180 L CA 0.561 55.530 54.840 0.215 0.000 0.749 180 L CB -0.311 41.858 42.059 0.183 0.000 0.901 180 L HN 0.262 nan 8.230 nan 0.000 0.433 181 I N 0.103 120.734 120.570 0.102 0.000 2.113 181 I HA -0.284 3.886 4.170 0.001 0.000 0.238 181 I C 2.405 178.539 176.117 0.028 0.000 1.070 181 I CA 1.611 62.946 61.300 0.058 0.000 1.332 181 I CB -1.223 36.797 38.000 0.033 0.000 1.044 181 I HN 0.322 nan 8.210 nan 0.000 0.402 182 E N 0.771 120.990 120.200 0.033 0.000 2.208 182 E HA -0.226 4.125 4.350 0.001 0.000 0.202 182 E C 1.921 178.522 176.600 0.001 0.000 1.014 182 E CA 1.609 58.020 56.400 0.017 0.000 0.819 182 E CB -0.167 29.550 29.700 0.028 0.000 0.735 182 E HN 0.543 nan 8.360 nan 0.000 0.469 183 A N -0.485 122.345 122.820 0.016 0.000 2.275 183 A HA 0.357 4.678 4.320 0.001 0.000 0.212 183 A C 1.496 178.886 177.584 -0.322 0.000 1.201 183 A CA 0.655 52.670 52.037 -0.037 0.000 0.843 183 A CB 0.119 19.208 19.000 0.148 0.000 0.873 183 A HN 0.310 nan 8.150 nan 0.000 0.492 184 G N -2.293 106.333 108.800 -0.290 0.000 2.134 184 G HA2 -0.221 3.740 3.960 0.001 0.000 0.209 184 G HA3 -0.221 3.740 3.960 0.001 0.000 0.209 184 G C -0.141 174.476 174.900 -0.471 0.000 0.993 184 G CA 0.332 45.194 45.100 -0.397 0.000 0.669 184 G HN 0.432 nan 8.290 nan 0.000 0.519 185 Y N 0.178 120.521 120.300 0.072 0.000 2.914 185 Y HA 0.840 5.390 4.550 0.001 0.000 0.315 185 Y C 0.802 176.738 175.900 0.059 0.000 1.345 185 Y CA -0.588 57.562 58.100 0.083 0.000 1.121 185 Y CB 1.095 39.623 38.460 0.112 0.000 1.363 185 Y HN 0.614 nan 8.280 nan 0.000 0.566 186 S N -0.737 115.118 115.700 0.259 0.000 2.720 186 S HA 0.398 4.869 4.470 0.001 0.000 0.287 186 S C 0.321 174.990 174.600 0.116 0.000 1.168 186 S CA -0.857 57.427 58.200 0.140 0.000 0.832 186 S CB 1.674 64.933 63.200 0.100 0.000 1.166 186 S HN 0.736 nan 8.310 nan 0.000 0.493 187 R N -0.034 120.508 120.500 0.071 0.000 2.285 187 R HA 0.025 4.365 4.340 0.001 0.000 0.213 187 R C 0.293 176.638 176.300 0.075 0.000 1.068 187 R CA 1.420 57.552 56.100 0.055 0.000 1.004 187 R CB -0.686 29.617 30.300 0.004 0.000 0.873 187 R HN 0.587 nan 8.270 nan 0.000 0.467 188 D N 1.184 121.620 120.400 0.059 0.000 2.312 188 D HA -0.086 4.554 4.640 0.001 0.000 0.211 188 D C 0.600 176.894 176.300 -0.010 0.000 0.964 188 D CA 0.975 54.998 54.000 0.038 0.000 0.877 188 D CB 0.212 41.034 40.800 0.037 0.000 0.924 188 D HN 0.409 nan 8.370 nan 0.000 0.515 189 E N -0.296 119.883 120.200 -0.034 0.000 2.474 189 E HA 0.059 4.409 4.350 0.001 0.000 0.195 189 E C 0.139 176.584 176.600 -0.259 0.000 1.039 189 E CA -0.419 55.829 56.400 -0.253 0.000 0.881 189 E CB -0.132 29.377 29.700 -0.318 0.000 0.970 189 E HN 0.100 nan 8.360 nan 0.000 0.486 190 F N 1.103 120.940 119.950 -0.188 0.000 2.608 190 F HA -0.000 4.527 4.527 0.000 0.000 0.380 190 F C 0.923 176.639 175.800 -0.141 0.000 1.083 190 F CA 0.369 58.286 58.000 -0.138 0.000 1.266 190 F CB 0.193 39.153 39.000 -0.067 0.000 1.076 190 F HN 0.069 nan 8.300 nan 0.000 0.574 191 L N 3.151 123.776 121.223 -0.996 0.000 4.110 191 L HA -0.350 3.991 4.340 0.001 0.000 0.404 191 L C 1.033 177.646 176.870 -0.427 0.000 0.763 191 L CA 0.900 55.314 54.840 -0.710 0.000 2.413 191 L CB -1.603 40.117 42.059 -0.565 0.000 1.244 191 L HN 0.680 nan 8.230 nan 0.000 0.614 192 L N -0.760 120.148 121.223 -0.526 0.000 2.500 192 L HA 0.446 4.787 4.340 0.001 0.000 0.219 192 L C 1.388 177.857 176.870 -0.669 0.000 1.057 192 L CA 0.648 55.077 54.840 -0.686 0.000 0.854 192 L CB 0.210 41.542 42.059 -1.212 0.000 1.078 192 L HN 0.265 nan 8.230 nan 0.000 0.480 193 A N 0.797 123.231 122.820 -0.644 0.000 2.401 193 A HA 0.498 4.818 4.320 0.001 0.000 0.259 193 A C 0.281 177.821 177.584 -0.074 0.000 1.103 193 A CA -0.041 51.709 52.037 -0.479 0.000 0.789 193 A CB 0.023 18.577 19.000 -0.742 0.000 1.035 193 A HN 0.292 nan 8.150 nan 0.000 0.491 194 T N -0.915 113.705 114.554 0.110 0.000 2.949 194 T HA 0.488 4.838 4.350 0.001 0.000 0.287 194 T C 0.538 175.429 174.700 0.318 0.000 1.034 194 T CA 0.012 62.263 62.100 0.252 0.000 1.018 194 T CB 1.444 70.508 68.868 0.326 0.000 1.135 194 T HN 0.598 nan 8.240 nan 0.000 0.532 195 D N 0.236 120.834 120.400 0.330 0.000 2.224 195 D HA 0.008 4.648 4.640 0.001 0.000 0.205 195 D C 0.945 177.419 176.300 0.289 0.000 0.965 195 D CA 1.047 55.227 54.000 0.300 0.000 0.852 195 D CB -0.585 40.383 40.800 0.280 0.000 0.947 195 D HN 0.806 nan 8.370 nan 0.000 0.494 196 T N -3.296 111.458 114.554 0.333 0.000 2.906 196 T HA 0.781 5.131 4.350 0.001 0.000 0.295 196 T C -0.808 174.090 174.700 0.330 0.000 1.075 196 T CA -0.728 61.541 62.100 0.283 0.000 1.005 196 T CB 2.268 71.312 68.868 0.292 0.000 1.136 196 T HN 0.256 nan 8.240 nan 0.000 0.498 197 A N 2.537 125.500 122.820 0.240 0.000 2.380 197 A HA 0.763 5.084 4.320 0.001 0.000 0.315 197 A C -0.136 177.558 177.584 0.184 0.000 1.101 197 A CA -1.115 51.040 52.037 0.197 0.000 0.771 197 A CB 1.557 20.638 19.000 0.135 0.000 1.287 197 A HN 1.122 nan 8.150 nan 0.000 0.436 198 M N 3.050 122.668 119.600 0.030 0.000 2.220 198 M HA 0.381 4.861 4.480 0.001 0.000 0.343 198 M C -1.364 174.939 176.300 0.006 0.000 1.470 198 M CA 0.017 55.346 55.300 0.048 0.000 1.161 198 M CB -0.236 32.276 32.600 -0.148 0.000 1.737 198 M HN 0.378 nan 8.290 nan 0.000 0.464 199 V N 6.900 126.661 119.914 -0.254 0.000 2.439 199 V HA 0.589 4.710 4.120 0.001 0.000 0.282 199 V C -0.106 175.854 176.094 -0.224 0.000 1.039 199 V CA -0.572 61.416 62.300 -0.521 0.000 0.913 199 V CB 1.201 32.139 31.823 -1.474 0.000 0.983 199 V HN 0.745 nan 8.190 nan 0.000 0.460 200 V N 3.301 123.130 119.914 -0.143 0.000 3.078 200 V HA 0.798 4.918 4.120 0.001 0.000 0.311 200 V C -2.863 173.023 176.094 -0.347 0.000 1.138 200 V CA -2.536 59.590 62.300 -0.291 0.000 1.007 200 V CB 2.490 34.253 31.823 -0.100 0.000 1.045 200 V HN 0.656 nan 8.190 nan 0.000 0.432 201 P HA 0.291 nan 4.420 nan 0.000 0.282 201 P C -0.107 177.105 177.300 -0.146 0.000 1.249 201 P CA -0.169 62.764 63.100 -0.278 0.000 0.806 201 P CB 1.799 33.320 31.700 -0.298 0.000 0.984 202 V N 3.515 123.400 119.914 -0.049 0.000 2.963 202 V HA -0.016 4.104 4.120 0.001 0.000 0.306 202 V C 1.092 177.161 176.094 -0.041 0.000 1.077 202 V CA 0.431 62.718 62.300 -0.022 0.000 1.124 202 V CB -0.847 30.988 31.823 0.021 0.000 0.987 202 V HN 0.742 nan 8.190 nan 0.000 0.487 203 N N 2.419 121.095 118.700 -0.040 0.000 2.708 203 N HA -0.144 4.597 4.740 0.001 0.000 0.249 203 N C -0.521 174.953 175.510 -0.060 0.000 1.097 203 N CA 0.984 54.011 53.050 -0.038 0.000 0.710 203 N CB -0.534 37.943 38.487 -0.017 0.000 1.032 203 N HN 0.576 nan 8.380 nan 0.000 0.551 204 K N 0.234 120.571 120.400 -0.105 0.000 2.318 204 K HA 0.369 4.690 4.320 0.001 0.000 0.249 204 K C 0.028 176.518 176.600 -0.184 0.000 0.942 204 K CA -0.412 55.796 56.287 -0.131 0.000 0.808 204 K CB 1.287 33.696 32.500 -0.152 0.000 1.189 204 K HN -0.156 nan 8.250 nan 0.000 0.428 205 T N 1.752 116.211 114.554 -0.159 0.000 2.743 205 T HA 0.162 4.512 4.350 0.001 0.000 0.290 205 T C 0.131 174.670 174.700 -0.268 0.000 0.908 205 T CA -0.303 61.695 62.100 -0.169 0.000 1.092 205 T CB -0.093 68.680 68.868 -0.157 0.000 0.882 205 T HN 0.107 nan 8.240 nan 0.000 0.531 206 V N 5.406 125.023 119.914 -0.495 0.000 2.364 206 V HA 0.270 4.390 4.120 0.001 0.000 0.272 206 V C 0.333 176.167 176.094 -0.434 0.000 1.036 206 V CA -0.726 61.205 62.300 -0.615 0.000 0.880 206 V CB 1.266 32.381 31.823 -1.180 0.000 0.991 206 V HN 0.582 nan 8.190 nan 0.000 0.460 207 V N 6.247 126.024 119.914 -0.228 0.000 2.370 207 V HA 0.396 4.516 4.120 0.001 0.000 0.279 207 V C -0.006 176.009 176.094 -0.132 0.000 1.029 207 V CA -0.433 61.803 62.300 -0.106 0.000 0.870 207 V CB 1.787 33.566 31.823 -0.074 0.000 0.984 207 V HN 0.625 nan 8.190 nan 0.000 0.451 208 V N 5.811 125.667 119.914 -0.097 0.000 2.417 208 V HA 0.405 4.525 4.120 0.001 0.000 0.291 208 V C -0.144 175.850 176.094 -0.166 0.000 1.024 208 V CA -0.691 61.495 62.300 -0.190 0.000 0.861 208 V CB 1.603 33.244 31.823 -0.305 0.000 0.985 208 V HN 0.899 nan 8.190 nan 0.000 0.436 209 Q N 3.752 123.442 119.800 -0.183 0.000 2.314 209 Q HA 0.612 4.952 4.340 0.001 0.000 0.259 209 Q C -1.164 174.734 176.000 -0.170 0.000 0.951 209 Q CA -0.576 55.146 55.803 -0.134 0.000 0.909 209 Q CB 2.426 31.104 28.738 -0.099 0.000 1.236 209 Q HN 0.548 nan 8.270 nan 0.000 0.444 210 V N 2.367 122.207 119.914 -0.123 0.000 2.409 210 V HA 0.511 4.631 4.120 0.001 0.000 0.291 210 V C -0.031 176.038 176.094 -0.041 0.000 1.020 210 V CA -0.373 61.865 62.300 -0.104 0.000 0.848 210 V CB 1.674 33.469 31.823 -0.045 0.000 0.990 210 V HN 0.799 nan 8.190 nan 0.000 0.430 211 T N 2.951 117.475 114.554 -0.049 0.000 2.838 211 T HA 0.815 5.166 4.350 0.001 0.000 0.292 211 T C -0.230 174.421 174.700 -0.081 0.000 1.113 211 T CA -0.034 62.032 62.100 -0.056 0.000 1.008 211 T CB 2.019 70.836 68.868 -0.086 0.000 1.259 211 T HN 0.941 nan 8.240 nan 0.000 0.520 212 G N -0.224 108.511 108.800 -0.108 0.000 2.482 212 G HA2 0.622 4.583 3.960 0.001 0.000 0.317 212 G HA3 0.622 4.583 3.960 0.001 0.000 0.317 212 G C 0.378 175.118 174.900 -0.266 0.000 1.241 212 G CA -0.054 44.947 45.100 -0.166 0.000 0.967 212 G HN 0.873 nan 8.290 nan 0.000 0.482 213 A N 0.490 123.046 122.820 -0.440 0.000 2.169 213 A HA 0.322 4.642 4.320 0.001 0.000 0.210 213 A C 1.390 178.825 177.584 -0.249 0.000 1.168 213 A CA 1.711 53.487 52.037 -0.434 0.000 0.813 213 A CB 0.165 18.660 19.000 -0.841 0.000 0.861 213 A HN 0.613 nan 8.150 nan 0.000 0.481 214 D N -1.645 118.627 120.400 -0.214 0.000 3.018 214 D HA 0.246 4.887 4.640 0.001 0.000 0.198 214 D C 0.621 176.829 176.300 -0.155 0.000 1.474 214 D CA 0.943 54.847 54.000 -0.159 0.000 1.429 214 D CB -0.352 40.344 40.800 -0.172 0.000 1.289 214 D HN 0.502 nan 8.370 nan 0.000 0.310 215 V N -1.157 118.638 119.914 -0.200 0.000 3.182 215 V HA 0.601 4.722 4.120 0.001 0.000 0.311 215 V C -0.108 175.793 176.094 -0.321 0.000 1.221 215 V CA -1.358 60.791 62.300 -0.252 0.000 1.060 215 V CB 1.524 33.171 31.823 -0.294 0.000 1.164 215 V HN 0.158 nan 8.190 nan 0.000 0.466 216 I N 2.244 122.626 120.570 -0.313 0.000 2.474 216 I HA 0.422 4.592 4.170 0.001 0.000 0.287 216 I C 0.293 176.142 176.117 -0.447 0.000 1.048 216 I CA -0.134 61.020 61.300 -0.244 0.000 1.383 216 I CB 0.170 38.095 38.000 -0.124 0.000 1.412 216 I HN 0.699 nan 8.210 nan 0.000 0.531 217 H N 3.276 122.326 119.070 -0.033 0.000 2.927 217 H HA 0.552 5.108 4.556 0.001 0.000 0.316 217 H C -0.920 174.544 175.328 0.228 0.000 1.403 217 H CA -0.860 55.223 56.048 0.058 0.000 1.288 217 H CB 2.203 31.883 29.762 -0.137 0.000 1.944 217 H HN 0.444 nan 8.280 nan 0.000 0.629 218 S N -0.020 116.013 115.700 0.555 0.000 2.572 218 S HA 0.226 4.696 4.470 0.001 0.000 0.274 218 S C -1.922 172.987 174.600 0.516 0.000 1.150 218 S CA -0.676 57.799 58.200 0.459 0.000 0.944 218 S CB 0.802 64.160 63.200 0.263 0.000 1.071 218 S HN 0.493 nan 8.310 nan 0.000 0.479 219 W N 3.999 125.388 121.300 0.148 0.000 2.391 219 W HA 0.645 5.305 4.660 0.000 0.000 0.311 219 W C -0.156 176.290 176.519 -0.121 0.000 1.087 219 W CA 0.029 57.245 57.345 -0.215 0.000 1.209 219 W CB 1.525 30.753 29.460 -0.386 0.000 1.273 219 W HN 0.588 nan 8.180 nan 0.000 0.482 220 T N 4.400 118.577 114.554 -0.628 0.000 2.923 220 T HA 0.603 4.954 4.350 0.001 0.000 0.311 220 T C -2.032 172.214 174.700 -0.758 0.000 1.183 220 T CA -0.583 61.233 62.100 -0.473 0.000 1.020 220 T CB 1.120 69.866 68.868 -0.202 0.000 1.165 220 T HN 0.114 nan 8.240 nan 0.000 0.482 221 V N 6.953 126.515 119.914 -0.588 0.000 2.445 221 V HA 0.323 4.443 4.120 0.001 0.000 0.283 221 V C -1.866 173.952 176.094 -0.459 0.000 1.014 221 V CA -1.521 60.393 62.300 -0.643 0.000 0.852 221 V CB 1.605 32.844 31.823 -0.974 0.000 1.021 221 V HN 0.678 nan 8.190 nan 0.000 0.435 222 P HA -0.221 nan 4.420 nan 0.000 0.216 222 P C 1.619 178.804 177.300 -0.192 0.000 1.154 222 P CA 2.048 65.043 63.100 -0.174 0.000 0.865 222 P CB 0.317 31.966 31.700 -0.085 0.000 0.789 223 A N -1.969 120.666 122.820 -0.307 0.000 2.125 223 A HA -0.149 4.172 4.320 0.001 0.000 0.219 223 A C 1.406 178.828 177.584 -0.270 0.000 1.156 223 A CA 1.333 53.203 52.037 -0.278 0.000 0.671 223 A CB -1.371 17.477 19.000 -0.253 0.000 0.794 223 A HN 0.120 nan 8.150 nan 0.000 0.459 224 F N -1.173 118.556 119.950 -0.368 0.000 2.721 224 F HA 0.357 4.884 4.527 0.001 0.000 0.301 224 F C 1.793 177.410 175.800 -0.305 0.000 1.096 224 F CA -0.449 57.301 58.000 -0.417 0.000 1.308 224 F CB -0.698 37.931 39.000 -0.620 0.000 1.086 224 F HN 0.304 nan 8.300 nan 0.000 0.587 225 G N 1.557 110.305 108.800 -0.087 0.000 2.221 225 G HA2 -0.129 3.832 3.960 0.001 0.000 0.265 225 G HA3 -0.129 3.832 3.960 0.001 0.000 0.265 225 G C -0.065 174.784 174.900 -0.085 0.000 1.041 225 G CA 0.345 45.386 45.100 -0.098 0.000 0.807 225 G HN 0.578 nan 8.290 nan 0.000 0.502 226 V N -3.565 116.312 119.914 -0.062 0.000 2.769 226 V HA 1.000 5.121 4.120 0.001 0.000 0.312 226 V C -0.305 175.794 176.094 0.007 0.000 1.061 226 V CA -0.913 61.384 62.300 -0.005 0.000 0.931 226 V CB 2.273 34.153 31.823 0.095 0.000 1.010 226 V HN 0.757 nan 8.190 nan 0.000 0.433 227 K N 2.532 122.969 120.400 0.062 0.000 2.575 227 K HA 0.571 4.891 4.320 0.001 0.000 0.255 227 K C -1.817 174.857 176.600 0.124 0.000 0.953 227 K CA -0.446 55.890 56.287 0.082 0.000 0.840 227 K CB 2.146 34.669 32.500 0.038 0.000 1.303 227 K HN 0.930 nan 8.250 nan 0.000 0.438 228 Q N 2.880 122.790 119.800 0.184 0.000 2.271 228 Q HA 0.317 4.657 4.340 0.001 0.000 0.268 228 Q C -1.664 174.449 176.000 0.188 0.000 1.021 228 Q CA -0.480 55.418 55.803 0.159 0.000 0.802 228 Q CB 1.734 30.559 28.738 0.145 0.000 1.282 228 Q HN 0.597 nan 8.270 nan 0.000 0.431 229 D N 2.126 122.611 120.400 0.142 0.000 2.455 229 D HA 0.333 4.974 4.640 0.001 0.000 0.241 229 D C -0.562 175.830 176.300 0.154 0.000 1.138 229 D CA 0.370 54.460 54.000 0.151 0.000 0.877 229 D CB 0.989 41.843 40.800 0.090 0.000 1.187 229 D HN 0.566 nan 8.370 nan 0.000 0.451 230 A N 2.683 125.628 122.820 0.207 0.000 2.774 230 A HA 0.405 4.725 4.320 0.001 0.000 0.326 230 A C -0.329 177.299 177.584 0.073 0.000 1.478 230 A CA -0.636 51.504 52.037 0.172 0.000 1.099 230 A CB 0.030 19.214 19.000 0.307 0.000 1.148 230 A HN 0.321 nan 8.150 nan 0.000 0.519 231 V N 4.673 124.602 119.914 0.026 0.000 2.370 231 V HA 0.257 4.378 4.120 0.001 0.000 0.279 231 V C -2.254 173.816 176.094 -0.040 0.000 1.029 231 V CA -1.866 60.426 62.300 -0.013 0.000 0.870 231 V CB 1.277 33.095 31.823 -0.009 0.000 0.984 231 V HN 0.632 nan 8.190 nan 0.000 0.451 232 P HA 0.116 nan 4.420 nan 0.000 0.261 232 P C 1.059 178.325 177.300 -0.057 0.000 1.173 232 P CA 1.552 64.606 63.100 -0.077 0.000 0.760 232 P CB 0.469 32.117 31.700 -0.086 0.000 0.783 233 G N 2.097 110.864 108.800 -0.056 0.000 2.179 233 G HA2 -0.277 3.683 3.960 0.001 0.000 0.260 233 G HA3 -0.277 3.683 3.960 0.001 0.000 0.260 233 G C 0.213 175.093 174.900 -0.034 0.000 0.977 233 G CA -0.174 44.901 45.100 -0.041 0.000 0.641 233 G HN 0.596 nan 8.290 nan 0.000 0.533 234 R N -0.931 119.548 120.500 -0.035 0.000 2.621 234 R HA 0.704 5.044 4.340 0.001 0.000 0.292 234 R C -1.239 175.044 176.300 -0.029 0.000 0.969 234 R CA -0.864 55.220 56.100 -0.026 0.000 0.887 234 R CB 1.732 32.021 30.300 -0.018 0.000 1.180 234 R HN 0.121 nan 8.270 nan 0.000 0.450 235 L N 2.590 123.797 121.223 -0.026 0.000 2.316 235 L HA 0.673 5.013 4.340 0.001 0.000 0.280 235 L C -1.006 175.850 176.870 -0.022 0.000 1.006 235 L CA -0.038 54.783 54.840 -0.031 0.000 0.836 235 L CB 1.552 43.590 42.059 -0.034 0.000 1.221 235 L HN 0.806 nan 8.230 nan 0.000 0.418 236 A N 4.497 127.307 122.820 -0.018 0.000 2.354 236 A HA 0.869 5.189 4.320 0.001 0.000 0.321 236 A C -1.096 176.484 177.584 -0.008 0.000 1.125 236 A CA -0.598 51.437 52.037 -0.004 0.000 0.799 236 A CB 1.325 20.333 19.000 0.013 0.000 1.293 236 A HN 0.655 nan 8.150 nan 0.000 0.452 237 Q N 0.001 119.806 119.800 0.009 0.000 2.353 237 Q HA 0.597 4.937 4.340 0.001 0.000 0.268 237 Q C -1.264 174.774 176.000 0.063 0.000 1.045 237 Q CA -0.760 55.053 55.803 0.016 0.000 0.811 237 Q CB 2.376 31.122 28.738 0.014 0.000 1.305 237 Q HN 0.705 nan 8.270 nan 0.000 0.447 238 L N -1.526 119.746 121.223 0.082 0.000 2.257 238 L HA 0.809 5.149 4.340 0.001 0.000 0.257 238 L C -1.212 175.790 176.870 0.220 0.000 1.033 238 L CA -0.761 54.165 54.840 0.144 0.000 0.835 238 L CB 1.432 43.577 42.059 0.143 0.000 1.398 238 L HN 0.758 nan 8.230 nan 0.000 0.429 239 W N 0.918 122.252 121.300 0.058 0.000 3.107 239 W HA 0.762 5.422 4.660 0.001 0.000 0.331 239 W C -2.449 174.127 176.519 0.095 0.000 1.204 239 W CA -1.192 56.146 57.345 -0.013 0.000 1.184 239 W CB 1.166 30.580 29.460 -0.077 0.000 1.421 239 W HN 0.771 nan 8.180 nan 0.000 0.544 240 F N 0.687 120.597 119.950 -0.068 0.000 2.686 240 F HA 0.779 5.306 4.527 0.000 0.000 0.311 240 F C -1.479 174.251 175.800 -0.116 0.000 1.128 240 F CA -1.769 55.977 58.000 -0.422 0.000 0.946 240 F CB 1.847 40.517 39.000 -0.551 0.000 1.336 240 F HN 0.518 nan 8.300 nan 0.000 0.457 241 R N 2.299 122.783 120.500 -0.028 0.000 2.473 241 R HA 0.781 5.122 4.340 0.001 0.000 0.303 241 R C -1.347 174.909 176.300 -0.073 0.000 1.002 241 R CA -0.678 55.397 56.100 -0.043 0.000 0.884 241 R CB 1.439 31.811 30.300 0.120 0.000 1.173 241 R HN 1.145 nan 8.270 nan 0.000 0.464 242 A N 3.328 126.079 122.820 -0.116 0.000 2.450 242 A HA 0.155 4.476 4.320 0.001 0.000 0.255 242 A C 0.226 177.770 177.584 -0.067 0.000 1.096 242 A CA -0.232 51.697 52.037 -0.180 0.000 0.778 242 A CB 0.499 19.369 19.000 -0.217 0.000 1.031 242 A HN 0.999 nan 8.150 nan 0.000 0.494 243 E N 0.453 120.631 120.200 -0.037 0.000 2.481 243 E HA 0.071 4.421 4.350 0.001 0.000 0.198 243 E C 0.127 176.752 176.600 0.042 0.000 1.027 243 E CA 0.217 56.619 56.400 0.003 0.000 0.900 243 E CB 0.248 29.948 29.700 -0.001 0.000 0.993 243 E HN 0.768 nan 8.360 nan 0.000 0.482 244 R N -0.371 120.180 120.500 0.086 0.000 2.692 244 R HA 0.407 4.747 4.340 0.001 0.000 0.269 244 R C -1.027 175.403 176.300 0.217 0.000 1.030 244 R CA -0.872 55.308 56.100 0.133 0.000 0.882 244 R CB 1.017 31.400 30.300 0.139 0.000 1.250 244 R HN -0.173 nan 8.270 nan 0.000 0.465 245 E N 0.193 120.490 120.200 0.163 0.000 2.373 245 E HA 0.543 4.894 4.350 0.001 0.000 0.263 245 E C 0.118 176.803 176.600 0.142 0.000 1.073 245 E CA 0.212 56.709 56.400 0.162 0.000 0.894 245 E CB 1.412 31.160 29.700 0.081 0.000 1.008 245 E HN 0.793 nan 8.360 nan 0.000 0.420 246 G N 1.008 109.860 108.800 0.086 0.000 2.356 246 G HA2 0.125 4.086 3.960 0.001 0.000 0.288 246 G HA3 0.125 4.086 3.960 0.001 0.000 0.288 246 G C -1.461 173.176 174.900 -0.438 0.000 1.302 246 G CA -1.064 43.896 45.100 -0.232 0.000 0.887 246 G HN 0.387 nan 8.290 nan 0.000 0.521 247 I N 0.160 120.283 120.570 -0.745 0.000 2.412 247 I HA 0.670 4.841 4.170 0.001 0.000 0.296 247 I C -0.963 174.406 176.117 -1.248 0.000 0.987 247 I CA -0.616 60.255 61.300 -0.716 0.000 1.180 247 I CB 1.508 39.248 38.000 -0.434 0.000 1.340 247 I HN 0.312 nan 8.210 nan 0.000 0.455 248 F N 5.357 124.923 119.950 -0.639 0.000 2.557 248 F HA 0.527 5.054 4.527 0.000 0.000 0.316 248 F C -0.670 174.679 175.800 -0.750 0.000 1.141 248 F CA -0.565 57.028 58.000 -0.677 0.000 0.922 248 F CB 1.383 39.978 39.000 -0.673 0.000 1.194 248 F HN 0.101 nan 8.300 nan 0.000 0.443 249 F N 0.982 120.845 119.950 -0.145 0.000 2.492 249 F HA 0.859 5.386 4.527 0.001 0.000 0.327 249 F C 0.584 176.218 175.800 -0.276 0.000 1.079 249 F CA -1.209 56.673 58.000 -0.197 0.000 0.967 249 F CB 1.943 40.842 39.000 -0.169 0.000 1.169 249 F HN 0.544 nan 8.300 nan 0.000 0.472 250 G N 0.494 109.228 108.800 -0.109 0.000 2.680 250 G HA2 0.697 4.657 3.960 0.001 0.000 0.290 250 G HA3 0.697 4.657 3.960 0.001 0.000 0.290 250 G C -1.910 172.891 174.900 -0.164 0.000 1.355 250 G CA -0.784 44.169 45.100 -0.245 0.000 0.903 250 G HN 0.494 nan 8.290 nan 0.000 0.474 251 Q N -0.939 118.777 119.800 -0.141 0.000 2.397 251 Q HA 0.384 4.724 4.340 0.001 0.000 0.275 251 Q C -0.843 175.180 176.000 0.039 0.000 1.090 251 Q CA -0.779 54.995 55.803 -0.048 0.000 0.809 251 Q CB 2.837 31.520 28.738 -0.090 0.000 1.362 251 Q HN 0.668 nan 8.270 nan 0.000 0.431 252 C N 1.297 120.720 119.300 0.205 0.000 2.590 252 C HA 0.134 4.594 4.460 0.001 0.000 0.411 252 C C 0.681 175.850 174.990 0.299 0.000 1.420 252 C CA 0.425 59.691 59.018 0.414 0.000 1.643 252 C CB -0.717 27.356 27.740 0.554 0.000 2.528 252 C HN 0.786 nan 8.230 nan 0.000 0.606 253 S N 3.314 119.221 115.700 0.344 0.000 2.661 253 S HA 0.281 4.752 4.470 0.001 0.000 0.245 253 S C -0.603 174.150 174.600 0.255 0.000 1.117 253 S CA -0.088 58.270 58.200 0.264 0.000 1.091 253 S CB -0.202 63.080 63.200 0.137 0.000 0.887 253 S HN 0.863 nan 8.310 nan 0.000 0.491 254 E N 1.667 122.039 120.200 0.286 0.000 2.313 254 E HA 0.361 4.711 4.350 0.001 0.000 0.280 254 E C -1.007 175.424 176.600 -0.281 0.000 0.898 254 E CA -0.691 55.731 56.400 0.037 0.000 0.803 254 E CB 0.814 30.530 29.700 0.027 0.000 1.286 254 E HN 0.149 nan 8.360 nan 0.000 0.401 255 L N 5.222 126.096 121.223 -0.581 0.000 2.640 255 L HA 0.082 4.422 4.340 0.001 0.000 0.280 255 L C 0.367 176.955 176.870 -0.470 0.000 1.229 255 L CA 0.862 55.125 54.840 -0.963 0.000 0.919 255 L CB 0.050 41.831 42.059 -0.463 0.000 1.168 255 L HN 0.836 nan 8.230 nan 0.000 0.496 256 C N 2.896 121.997 119.300 -0.332 0.000 3.486 256 C HA 0.863 5.323 4.460 0.001 0.000 0.264 256 C C 0.647 175.792 174.990 0.258 0.000 1.756 256 C CA -0.084 58.860 59.018 -0.124 0.000 1.764 256 C CB -1.056 26.546 27.740 -0.231 0.000 3.238 256 C HN 1.515 nan 8.230 nan 0.000 0.524 257 G N 1.128 110.077 108.800 0.249 0.000 2.352 257 G HA2 -0.040 3.920 3.960 0.001 0.000 0.324 257 G HA3 -0.040 3.920 3.960 0.001 0.000 0.324 257 G C 0.182 175.147 174.900 0.108 0.000 1.249 257 G CA -0.147 45.180 45.100 0.377 0.000 1.053 257 G HN 0.585 nan 8.290 nan 0.000 0.492 258 I N 0.248 120.731 120.570 -0.145 0.000 2.423 258 I HA -0.033 4.137 4.170 0.001 0.000 0.254 258 I C 1.524 177.332 176.117 -0.516 0.000 1.151 258 I CA 2.061 63.143 61.300 -0.363 0.000 1.421 258 I CB -0.020 37.782 38.000 -0.330 0.000 1.079 258 I HN 0.319 nan 8.210 nan 0.000 0.431 259 S N -1.160 113.913 115.700 -1.044 0.000 2.661 259 S HA 0.080 4.550 4.470 0.001 0.000 0.245 259 S C 0.861 175.341 174.600 -0.202 0.000 1.117 259 S CA -0.457 57.411 58.200 -0.553 0.000 1.091 259 S CB -0.091 62.821 63.200 -0.480 0.000 0.887 259 S HN 0.485 nan 8.310 nan 0.000 0.491 260 H N 2.862 121.827 119.070 -0.175 0.000 2.353 260 H HA -0.037 4.519 4.556 0.001 0.000 0.298 260 H C 1.887 177.163 175.328 -0.087 0.000 1.103 260 H CA 1.984 58.047 56.048 0.024 0.000 1.293 260 H CB -0.195 29.572 29.762 0.009 0.000 1.372 260 H HN 0.449 nan 8.280 nan 0.000 0.501 261 A N -0.788 121.736 122.820 -0.494 0.000 2.239 261 A HA -0.027 4.294 4.320 0.001 0.000 0.209 261 A C 0.227 177.461 177.584 -0.583 0.000 1.171 261 A CA 0.653 52.254 52.037 -0.727 0.000 0.768 261 A CB -0.382 18.010 19.000 -1.013 0.000 0.790 261 A HN 0.512 nan 8.150 nan 0.000 0.478 262 Y N -0.806 119.460 120.300 -0.057 0.000 2.666 262 Y HA 0.397 4.947 4.550 0.000 0.000 0.264 262 Y C 0.164 176.132 175.900 0.113 0.000 1.054 262 Y CA -0.942 57.148 58.100 -0.018 0.000 1.121 262 Y CB -0.266 38.178 38.460 -0.028 0.000 1.190 262 Y HN 0.375 nan 8.280 nan 0.000 0.587 263 M N -0.157 119.607 119.600 0.274 0.000 2.850 263 M HA 0.532 5.012 4.480 0.001 0.000 0.288 263 M C -3.413 173.174 176.300 0.478 0.000 1.450 263 M CA -1.519 53.997 55.300 0.360 0.000 0.555 263 M CB 1.601 34.378 32.600 0.294 0.000 1.507 263 M HN -0.239 nan 8.290 nan 0.000 0.415 264 P HA 0.536 nan 4.420 nan 0.000 0.279 264 P C -0.743 176.696 177.300 0.233 0.000 1.282 264 P CA -0.201 63.026 63.100 0.212 0.000 0.788 264 P CB 1.466 33.195 31.700 0.049 0.000 1.139 265 I N -0.536 120.050 120.570 0.027 0.000 2.465 265 I HA 0.345 4.515 4.170 0.001 0.000 0.291 265 I C -0.074 176.086 176.117 0.072 0.000 1.014 265 I CA -0.159 61.106 61.300 -0.059 0.000 1.093 265 I CB 2.066 39.739 38.000 -0.545 0.000 1.267 265 I HN 0.122 nan 8.210 nan 0.000 0.431 266 T N 5.188 119.832 114.554 0.149 0.000 2.841 266 T HA 0.574 4.925 4.350 0.001 0.000 0.285 266 T C -0.654 174.087 174.700 0.069 0.000 0.991 266 T CA -0.515 61.671 62.100 0.143 0.000 0.966 266 T CB 1.720 70.747 68.868 0.265 0.000 0.962 266 T HN 0.169 nan 8.240 nan 0.000 0.438 267 V N 4.160 124.081 119.914 0.012 0.000 2.444 267 V HA 0.436 4.556 4.120 0.001 0.000 0.294 267 V C -0.174 176.006 176.094 0.142 0.000 1.022 267 V CA -0.953 61.419 62.300 0.119 0.000 0.850 267 V CB 1.769 33.725 31.823 0.221 0.000 0.992 267 V HN 0.717 nan 8.190 nan 0.000 0.426 268 K N 3.643 124.097 120.400 0.092 0.000 2.263 268 K HA 0.591 4.911 4.320 0.001 0.000 0.272 268 K C -0.908 175.758 176.600 0.111 0.000 1.033 268 K CA -0.499 55.826 56.287 0.064 0.000 0.884 268 K CB 1.940 34.422 32.500 -0.030 0.000 1.107 268 K HN 0.470 nan 8.250 nan 0.000 0.460 269 V N 4.965 125.017 119.914 0.230 0.000 2.364 269 V HA 0.216 4.336 4.120 0.001 0.000 0.272 269 V C 0.183 176.343 176.094 0.109 0.000 1.036 269 V CA -0.679 61.737 62.300 0.193 0.000 0.880 269 V CB 0.884 32.897 31.823 0.317 0.000 0.991 269 V HN 0.543 nan 8.190 nan 0.000 0.460 270 V N 2.228 122.173 119.914 0.052 0.000 3.113 270 V HA 0.830 4.950 4.120 0.001 0.000 0.316 270 V C 0.332 176.464 176.094 0.062 0.000 1.125 270 V CA -0.686 61.646 62.300 0.054 0.000 1.026 270 V CB 1.884 33.738 31.823 0.052 0.000 1.080 270 V HN 0.832 nan 8.190 nan 0.000 0.444 271 S N -0.493 115.249 115.700 0.070 0.000 2.580 271 S HA 0.100 4.570 4.470 0.001 0.000 0.266 271 S C 0.952 175.619 174.600 0.111 0.000 1.354 271 S CA 0.858 59.102 58.200 0.072 0.000 1.008 271 S CB 0.382 63.620 63.200 0.064 0.000 0.898 271 S HN 0.998 nan 8.310 nan 0.000 0.555 272 E N 0.528 120.789 120.200 0.101 0.000 2.118 272 E HA -0.190 4.160 4.350 0.001 0.000 0.195 272 E C 1.919 178.620 176.600 0.168 0.000 0.992 272 E CA 1.573 58.060 56.400 0.145 0.000 0.804 272 E CB -0.075 29.683 29.700 0.097 0.000 0.741 272 E HN 0.801 nan 8.360 nan 0.000 0.458 273 E N -0.336 119.933 120.200 0.115 0.000 2.046 273 E HA -0.151 4.200 4.350 0.001 0.000 0.190 273 E C 2.055 178.721 176.600 0.110 0.000 0.982 273 E CA 0.789 57.246 56.400 0.094 0.000 0.800 273 E CB -0.093 29.647 29.700 0.066 0.000 0.756 273 E HN 0.294 nan 8.360 nan 0.000 0.449 274 A N 0.830 123.724 122.820 0.124 0.000 1.969 274 A HA -0.200 4.120 4.320 0.001 0.000 0.218 274 A C 2.001 179.712 177.584 0.210 0.000 1.169 274 A CA 1.167 53.286 52.037 0.137 0.000 0.635 274 A CB -0.642 18.424 19.000 0.110 0.000 0.810 274 A HN 0.369 nan 8.150 nan 0.000 0.445 275 Y N 0.792 121.153 120.300 0.101 0.000 2.114 275 Y HA -0.091 4.459 4.550 0.000 0.000 0.284 275 Y C 2.634 178.665 175.900 0.218 0.000 1.143 275 Y CA 1.161 59.348 58.100 0.145 0.000 1.135 275 Y CB -0.816 37.700 38.460 0.093 0.000 0.980 275 Y HN 0.296 nan 8.280 nan 0.000 0.499 276 A N 0.834 123.640 122.820 -0.024 0.000 1.883 276 A HA -0.182 4.138 4.320 0.001 0.000 0.217 276 A C 2.501 180.058 177.584 -0.044 0.000 1.186 276 A CA 2.421 54.393 52.037 -0.107 0.000 0.624 276 A CB -1.644 17.346 19.000 -0.016 0.000 0.822 276 A HN 0.658 nan 8.150 nan 0.000 0.444 277 A N -1.517 121.329 122.820 0.043 0.000 1.892 277 A HA -0.229 4.092 4.320 0.001 0.000 0.218 277 A C 2.011 179.648 177.584 0.087 0.000 1.188 277 A CA 1.806 53.878 52.037 0.059 0.000 0.631 277 A CB -1.052 17.997 19.000 0.082 0.000 0.822 277 A HN 0.902 nan 8.150 nan 0.000 0.447 278 W N 0.685 121.954 121.300 -0.052 0.000 2.335 278 W HA -0.179 4.481 4.660 0.000 0.000 0.311 278 W C 1.867 178.357 176.519 -0.049 0.000 1.213 278 W CA 2.008 59.340 57.345 -0.021 0.000 1.274 278 W CB -0.402 29.052 29.460 -0.010 0.000 1.148 278 W HN 0.271 nan 8.180 nan 0.000 0.498 279 L N 0.318 121.445 121.223 -0.160 0.000 1.990 279 L HA -0.263 4.077 4.340 0.001 0.000 0.213 279 L C 2.510 179.232 176.870 -0.247 0.000 1.072 279 L CA 2.112 56.721 54.840 -0.385 0.000 0.755 279 L CB -1.258 40.571 42.059 -0.384 0.000 0.889 279 L HN 0.012 nan 8.230 nan 0.000 0.432 280 E N 0.441 120.557 120.200 -0.140 0.000 2.110 280 E HA -0.244 4.107 4.350 0.001 0.000 0.193 280 E C 2.131 178.683 176.600 -0.079 0.000 0.988 280 E CA 1.375 57.738 56.400 -0.062 0.000 0.804 280 E CB -0.132 29.556 29.700 -0.020 0.000 0.745 280 E HN 0.409 nan 8.360 nan 0.000 0.458 281 Q N -1.148 118.575 119.800 -0.128 0.000 2.297 281 Q HA -0.171 4.170 4.340 0.001 0.000 0.208 281 Q C 1.224 176.998 176.000 -0.376 0.000 0.981 281 Q CA 1.422 57.091 55.803 -0.223 0.000 0.876 281 Q CB -0.142 28.463 28.738 -0.222 0.000 0.921 281 Q HN 0.527 nan 8.270 nan 0.000 0.446 282 H N -1.979 116.836 119.070 -0.426 0.000 2.592 282 H HA 0.098 4.654 4.556 0.000 0.000 0.265 282 H C 0.013 175.066 175.328 -0.459 0.000 0.955 282 H CA 0.018 55.782 56.048 -0.473 0.000 1.175 282 H CB 0.186 29.612 29.762 -0.560 0.000 1.433 282 H HN 0.201 nan 8.280 nan 0.000 0.537 283 H N 2.073 120.974 119.070 -0.281 0.000 3.026 283 H HA -0.019 4.537 4.556 0.000 0.000 0.289 283 H C -0.313 174.905 175.328 -0.184 0.000 1.022 283 H CA -0.383 55.566 56.048 -0.164 0.000 1.477 283 H CB 0.206 29.988 29.762 0.032 0.000 1.510 283 H HN 0.370 nan 8.280 nan 0.000 0.535 284 H N 5.610 124.601 119.070 -0.131 0.000 2.668 284 H HA 0.117 4.673 4.556 0.000 0.000 0.303 284 H C 0.325 175.547 175.328 -0.177 0.000 1.074 284 H CA -0.103 55.860 56.048 -0.142 0.000 1.406 284 H CB 0.480 30.199 29.762 -0.071 0.000 1.442 284 H HN 0.718 nan 8.280 nan 0.000 0.482 285 H N 0.000 118.968 119.070 -0.171 0.000 2.539 285 H HA 0.000 4.556 4.556 0.000 0.000 0.296 285 H CA 0.000 55.935 56.048 -0.188 0.000 1.023 285 H CB 0.000 29.689 29.762 -0.121 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496