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 3pue_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIQGSIVAIV TPMLKDGGVD WKSLEKLVEW HIEQGTNSIV AVGTTGEAST DATA SEQUENCE LSMEEHTQVI KEIIRVANKR IPIIAGTGAN STREAIELTK AAKDLGADAA DATA SEQUENCE LLVTPYYNKP TQEGLYQHYK AIAEAVELPL ILYNVPGRTG VDLSNDTAVR DATA SEQUENCE LAEIPNIVGI KDATGDVPRG KALIDALNGK MAVYSGDDET AWELMLLGAD DATA SEQUENCE GNISVTANIA PKAMSEVCAV AIAKDEQQAK TLNNKIANLH NILFCESNPI DATA SEQUENCE PVKWALHEMG LIDTGIRLPL TPLAEQYREP LRNALKDAGI I 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.743 174.700 0.072 0.000 1.109 1 T CA 0.000 62.133 62.100 0.054 0.000 1.349 1 T CB 0.000 68.889 68.868 0.036 0.000 0.612 2 I N 2.588 123.221 120.570 0.105 0.000 2.436 2 I HA 0.457 4.630 4.170 0.006 0.000 0.289 2 I C 0.125 176.331 176.117 0.147 0.000 1.083 2 I CA 0.119 61.462 61.300 0.071 0.000 1.372 2 I CB 1.034 39.042 38.000 0.012 0.000 1.408 2 I HN 0.351 nan 8.210 nan 0.000 0.516 3 Q N 3.733 123.587 119.800 0.089 0.000 2.496 3 Q HA 0.693 5.037 4.340 0.006 0.000 0.286 3 Q C 0.195 176.234 176.000 0.064 0.000 1.103 3 Q CA 0.066 55.942 55.803 0.121 0.000 0.813 3 Q CB 2.289 31.074 28.738 0.079 0.000 1.444 3 Q HN 0.792 nan 8.270 nan 0.000 0.443 4 G N 0.720 109.567 108.800 0.079 0.000 2.525 4 G HA2 -0.271 3.692 3.960 0.006 0.000 0.248 4 G HA3 -0.271 3.692 3.960 0.006 0.000 0.248 4 G C -0.581 174.333 174.900 0.022 0.000 1.238 4 G CA -0.154 44.973 45.100 0.044 0.000 0.926 4 G HN 0.683 nan 8.290 nan 0.000 0.574 5 S N 0.340 116.040 115.700 0.001 0.000 2.416 5 S HA 0.538 5.012 4.470 0.006 0.000 0.302 5 S C 0.433 174.998 174.600 -0.060 0.000 1.120 5 S CA -0.391 57.800 58.200 -0.015 0.000 1.067 5 S CB -0.772 62.426 63.200 -0.003 0.000 1.057 5 S HN 0.623 nan 8.310 nan 0.000 0.518 6 I N 5.743 126.257 120.570 -0.092 0.000 2.337 6 I HA 0.277 4.451 4.170 0.006 0.000 0.285 6 I C 0.157 176.189 176.117 -0.143 0.000 1.041 6 I CA -0.691 60.520 61.300 -0.149 0.000 1.199 6 I CB 1.466 39.327 38.000 -0.232 0.000 1.370 6 I HN 0.293 nan 8.210 nan 0.000 0.470 7 V N 6.681 126.490 119.914 -0.176 0.000 2.572 7 V HA 0.385 4.508 4.120 0.006 0.000 0.291 7 V C 0.758 176.751 176.094 -0.169 0.000 1.039 7 V CA -0.229 61.956 62.300 -0.191 0.000 1.055 7 V CB 1.294 32.870 31.823 -0.412 0.000 0.969 7 V HN 0.809 nan 8.190 nan 0.000 0.482 8 A N 8.018 130.776 122.820 -0.105 0.000 2.650 8 A HA 0.439 4.763 4.320 0.006 0.000 0.320 8 A C -0.013 177.534 177.584 -0.061 0.000 1.466 8 A CA -0.302 51.688 52.037 -0.078 0.000 1.099 8 A CB -0.324 18.651 19.000 -0.042 0.000 1.136 8 A HN 0.925 nan 8.150 nan 0.000 0.532 9 I N 3.800 124.318 120.570 -0.086 0.000 2.529 9 I HA 0.216 4.389 4.170 0.006 0.000 0.284 9 I C 0.662 176.768 176.117 -0.018 0.000 1.082 9 I CA -0.341 60.926 61.300 -0.055 0.000 1.406 9 I CB 1.136 39.089 38.000 -0.077 0.000 1.405 9 I HN 0.556 nan 8.210 nan 0.000 0.548 10 V N 3.734 123.655 119.914 0.011 0.000 3.096 10 V HA 0.226 4.349 4.120 0.006 0.000 0.306 10 V C 0.237 176.321 176.094 -0.017 0.000 1.088 10 V CA -0.268 62.033 62.300 0.001 0.000 1.129 10 V CB 0.776 32.610 31.823 0.018 0.000 1.014 10 V HN 0.773 nan 8.190 nan 0.000 0.486 11 T N 5.002 119.530 114.554 -0.044 0.000 2.853 11 T HA 0.430 4.784 4.350 0.006 0.000 0.317 11 T C -2.532 172.111 174.700 -0.095 0.000 1.059 11 T CA -0.820 61.231 62.100 -0.082 0.000 0.954 11 T CB 0.831 69.635 68.868 -0.107 0.000 0.994 11 T HN 0.734 nan 8.240 nan 0.000 0.479 12 P HA 0.220 nan 4.420 nan 0.000 0.265 12 P C -0.544 176.667 177.300 -0.149 0.000 1.193 12 P CA 0.094 63.137 63.100 -0.095 0.000 0.765 12 P CB 0.425 32.080 31.700 -0.075 0.000 0.823 13 M N 1.860 121.391 119.600 -0.115 0.000 2.550 13 M HA 0.390 4.873 4.480 0.006 0.000 0.292 13 M C -0.294 175.951 176.300 -0.092 0.000 1.221 13 M CA -0.962 54.261 55.300 -0.128 0.000 0.873 13 M CB 1.780 34.319 32.600 -0.103 0.000 1.727 13 M HN 0.069 nan 8.290 nan 0.000 0.459 14 L N 0.954 122.123 121.223 -0.090 0.000 2.466 14 L HA 0.282 4.625 4.340 0.006 0.000 0.257 14 L C 1.357 178.202 176.870 -0.042 0.000 1.189 14 L CA -0.378 54.428 54.840 -0.057 0.000 0.813 14 L CB 0.220 42.252 42.059 -0.045 0.000 1.118 14 L HN 0.749 nan 8.230 nan 0.000 0.471 15 K N 0.799 121.181 120.400 -0.029 0.000 2.089 15 K HA -0.230 4.094 4.320 0.006 0.000 0.210 15 K C 1.479 178.069 176.600 -0.016 0.000 1.048 15 K CA 2.066 58.340 56.287 -0.020 0.000 0.926 15 K CB -0.102 32.392 32.500 -0.010 0.000 0.714 15 K HN 0.818 nan 8.250 nan 0.000 0.448 16 D N -1.454 118.937 120.400 -0.015 0.000 2.378 16 D HA -0.044 4.600 4.640 0.006 0.000 0.227 16 D C 0.977 177.266 176.300 -0.017 0.000 1.012 16 D CA 1.093 55.086 54.000 -0.011 0.000 0.905 16 D CB 0.128 40.926 40.800 -0.004 0.000 0.895 16 D HN 0.369 nan 8.370 nan 0.000 0.532 17 G N -0.428 108.354 108.800 -0.030 0.000 2.157 17 G HA2 -0.164 3.800 3.960 0.006 0.000 0.248 17 G HA3 -0.164 3.800 3.960 0.006 0.000 0.248 17 G C 0.580 175.446 174.900 -0.057 0.000 0.979 17 G CA 0.060 45.136 45.100 -0.039 0.000 0.650 17 G HN 0.772 nan 8.290 nan 0.000 0.529 18 G N -0.655 108.108 108.800 -0.062 0.000 2.476 18 G HA2 0.578 4.541 3.960 0.006 0.000 0.269 18 G HA3 0.578 4.541 3.960 0.006 0.000 0.269 18 G C 0.417 175.198 174.900 -0.197 0.000 1.195 18 G CA 0.078 45.127 45.100 -0.085 0.000 0.843 18 G HN 0.919 nan 8.290 nan 0.000 0.545 19 V N 2.191 121.907 119.914 -0.330 0.000 2.458 19 V HA -0.034 4.089 4.120 0.006 0.000 0.287 19 V C 0.446 176.056 176.094 -0.807 0.000 1.009 19 V CA 0.032 61.940 62.300 -0.653 0.000 1.091 19 V CB 1.006 32.155 31.823 -1.123 0.000 0.960 19 V HN 0.764 nan 8.190 nan 0.000 0.476 20 D N 5.280 125.376 120.400 -0.508 0.000 2.470 20 D HA 0.074 4.718 4.640 0.006 0.000 0.226 20 D C 0.747 176.865 176.300 -0.302 0.000 1.196 20 D CA -0.270 53.535 54.000 -0.324 0.000 0.979 20 D CB 0.211 40.917 40.800 -0.157 0.000 1.059 20 D HN 0.520 nan 8.370 nan 0.000 0.515 21 W N 3.252 124.557 121.300 0.009 0.000 2.315 21 W HA -0.194 4.470 4.660 0.006 0.000 0.323 21 W C 2.310 178.836 176.519 0.011 0.000 1.233 21 W CA 0.748 58.100 57.345 0.011 0.000 1.267 21 W CB -0.273 29.194 29.460 0.010 0.000 1.160 21 W HN 0.288 nan 8.180 nan 0.000 0.474 22 K N 0.164 120.703 120.400 0.232 0.000 2.020 22 K HA -0.201 4.123 4.320 0.006 0.000 0.212 22 K C 2.109 178.755 176.600 0.076 0.000 1.050 22 K CA 2.103 58.468 56.287 0.131 0.000 0.929 22 K CB -0.885 31.671 32.500 0.092 0.000 0.714 22 K HN -0.018 nan 8.250 nan 0.000 0.443 23 S N 1.177 116.897 115.700 0.033 0.000 2.387 23 S HA -0.152 4.322 4.470 0.006 0.000 0.230 23 S C 1.779 176.394 174.600 0.026 0.000 1.035 23 S CA 1.070 59.272 58.200 0.003 0.000 1.014 23 S CB -0.265 62.916 63.200 -0.031 0.000 0.836 23 S HN 0.194 nan 8.310 nan 0.000 0.466 24 L N 2.039 123.285 121.223 0.039 0.000 1.970 24 L HA -0.111 4.233 4.340 0.006 0.000 0.212 24 L C 2.249 179.182 176.870 0.106 0.000 1.071 24 L CA 2.246 57.125 54.840 0.066 0.000 0.751 24 L CB -1.044 41.059 42.059 0.072 0.000 0.889 24 L HN 0.336 nan 8.230 nan 0.000 0.432 25 E N -0.387 119.885 120.200 0.121 0.000 2.086 25 E HA -0.329 4.025 4.350 0.006 0.000 0.205 25 E C 2.189 178.853 176.600 0.106 0.000 1.027 25 E CA 2.101 58.570 56.400 0.115 0.000 0.830 25 E CB -0.167 29.597 29.700 0.108 0.000 0.751 25 E HN 0.500 nan 8.360 nan 0.000 0.456 26 K N -0.074 120.375 120.400 0.082 0.000 2.152 26 K HA -0.154 4.170 4.320 0.006 0.000 0.206 26 K C 2.273 178.958 176.600 0.141 0.000 1.048 26 K CA 1.122 57.453 56.287 0.073 0.000 0.933 26 K CB -0.107 32.395 32.500 0.004 0.000 0.721 26 K HN 0.271 nan 8.250 nan 0.000 0.447 27 L N 0.198 121.521 121.223 0.166 0.000 2.023 27 L HA -0.181 4.163 4.340 0.006 0.000 0.205 27 L C 2.340 179.435 176.870 0.375 0.000 1.073 27 L CA 0.854 55.880 54.840 0.309 0.000 0.745 27 L CB -0.463 41.761 42.059 0.275 0.000 0.900 27 L HN -0.045 nan 8.230 nan 0.000 0.435 28 V N -0.078 119.987 119.914 0.251 0.000 2.252 28 V HA -0.330 3.794 4.120 0.006 0.000 0.249 28 V C 2.516 178.722 176.094 0.187 0.000 1.056 28 V CA 2.142 64.562 62.300 0.200 0.000 1.022 28 V CB -0.515 31.383 31.823 0.125 0.000 0.641 28 V HN 0.434 nan 8.190 nan 0.000 0.445 29 E N -0.599 119.701 120.200 0.167 0.000 2.058 29 E HA -0.282 4.072 4.350 0.006 0.000 0.194 29 E C 1.825 178.533 176.600 0.179 0.000 0.997 29 E CA 1.998 58.482 56.400 0.141 0.000 0.801 29 E CB -0.499 29.274 29.700 0.122 0.000 0.746 29 E HN 0.657 nan 8.360 nan 0.000 0.450 30 W N 0.586 121.887 121.300 0.001 0.000 2.338 30 W HA -0.206 4.458 4.660 0.006 0.000 0.304 30 W C 2.088 178.558 176.519 -0.081 0.000 1.212 30 W CA 2.442 59.752 57.345 -0.059 0.000 1.264 30 W CB -0.908 28.484 29.460 -0.112 0.000 1.142 30 W HN 0.304 nan 8.180 nan 0.000 0.512 31 H N -0.779 118.235 119.070 -0.093 0.000 2.326 31 H HA -0.116 4.444 4.556 0.006 0.000 0.301 31 H C 2.280 177.487 175.328 -0.201 0.000 1.081 31 H CA 2.664 58.537 56.048 -0.292 0.000 1.334 31 H CB -0.371 29.308 29.762 -0.139 0.000 1.385 31 H HN 0.079 nan 8.280 nan 0.000 0.504 32 I N 0.424 121.015 120.570 0.036 0.000 2.454 32 I HA -0.218 3.955 4.170 0.006 0.000 0.254 32 I C 1.560 177.661 176.117 -0.027 0.000 1.156 32 I CA 1.396 62.701 61.300 0.008 0.000 1.433 32 I CB -0.088 37.930 38.000 0.031 0.000 1.082 32 I HN 0.392 nan 8.210 nan 0.000 0.432 33 E N -0.215 119.956 120.200 -0.047 0.000 2.276 33 E HA -0.093 4.260 4.350 0.006 0.000 0.193 33 E C 1.943 178.480 176.600 -0.105 0.000 0.983 33 E CA 0.260 56.633 56.400 -0.045 0.000 0.861 33 E CB 0.163 29.869 29.700 0.011 0.000 0.817 33 E HN 0.329 nan 8.360 nan 0.000 0.485 34 Q N -0.697 118.960 119.800 -0.239 0.000 2.432 34 Q HA 0.051 4.395 4.340 0.006 0.000 0.205 34 Q C 1.273 177.161 176.000 -0.185 0.000 0.945 34 Q CA 1.077 56.706 55.803 -0.290 0.000 0.924 34 Q CB 1.294 29.644 28.738 -0.646 0.000 1.016 34 Q HN 0.437 nan 8.270 nan 0.000 0.503 35 G N -0.277 108.444 108.800 -0.131 0.000 2.428 35 G HA2 -0.198 3.766 3.960 0.006 0.000 0.199 35 G HA3 -0.198 3.766 3.960 0.006 0.000 0.199 35 G C 0.330 175.196 174.900 -0.057 0.000 1.005 35 G CA -0.016 45.037 45.100 -0.078 0.000 0.671 35 G HN 0.245 nan 8.290 nan 0.000 0.485 36 T N 2.594 117.114 114.554 -0.056 0.000 2.777 36 T HA 0.057 4.411 4.350 0.006 0.000 0.273 36 T C 1.416 176.093 174.700 -0.038 0.000 1.016 36 T CA 0.839 62.923 62.100 -0.026 0.000 1.156 36 T CB 0.456 69.341 68.868 0.028 0.000 1.019 36 T HN 0.355 nan 8.240 nan 0.000 0.503 37 N N 1.347 120.021 118.700 -0.043 0.000 2.354 37 N HA 0.014 4.758 4.740 0.006 0.000 0.179 37 N C 0.834 176.311 175.510 -0.055 0.000 1.021 37 N CA 0.525 53.551 53.050 -0.040 0.000 0.887 37 N CB 0.185 38.654 38.487 -0.030 0.000 0.974 37 N HN 0.758 nan 8.380 nan 0.000 0.437 38 S N -0.853 114.797 115.700 -0.083 0.000 2.615 38 S HA 0.574 5.048 4.470 0.006 0.000 0.268 38 S C -1.684 172.836 174.600 -0.133 0.000 1.146 38 S CA -0.931 57.211 58.200 -0.096 0.000 0.818 38 S CB 0.764 63.901 63.200 -0.104 0.000 1.111 38 S HN -0.042 nan 8.310 nan 0.000 0.465 39 I N 1.381 121.878 120.570 -0.121 0.000 2.582 39 I HA 0.535 4.708 4.170 0.006 0.000 0.292 39 I C -1.073 174.975 176.117 -0.114 0.000 1.066 39 I CA -1.115 60.102 61.300 -0.139 0.000 1.053 39 I CB 2.342 40.269 38.000 -0.123 0.000 1.241 39 I HN 0.545 nan 8.210 nan 0.000 0.421 40 V N 5.121 124.962 119.914 -0.121 0.000 2.350 40 V HA 0.592 4.715 4.120 0.006 0.000 0.276 40 V C 0.279 176.332 176.094 -0.068 0.000 1.028 40 V CA -0.429 61.814 62.300 -0.095 0.000 0.860 40 V CB 1.301 33.057 31.823 -0.112 0.000 0.990 40 V HN 0.800 nan 8.190 nan 0.000 0.453 41 A N 4.042 126.835 122.820 -0.045 0.000 2.292 41 A HA 0.695 5.019 4.320 0.006 0.000 0.319 41 A C 0.310 177.866 177.584 -0.047 0.000 1.206 41 A CA -0.462 51.552 52.037 -0.038 0.000 0.835 41 A CB 1.096 20.086 19.000 -0.016 0.000 1.164 41 A HN 1.522 nan 8.150 nan 0.000 0.505 42 V N 1.684 121.549 119.914 -0.080 0.000 5.925 42 V HA -0.215 3.909 4.120 0.006 0.000 0.321 42 V C 1.021 177.077 176.094 -0.063 0.000 0.499 42 V CA 1.069 63.277 62.300 -0.153 0.000 0.667 42 V CB -2.180 29.450 31.823 -0.321 0.000 0.336 42 V HN 1.567 nan 8.190 nan 0.000 1.132 43 G N -0.142 108.652 108.800 -0.010 0.000 2.671 43 G HA2 0.522 4.485 3.960 0.006 0.000 0.275 43 G HA3 0.522 4.485 3.960 0.006 0.000 0.275 43 G C 0.909 175.853 174.900 0.073 0.000 1.368 43 G CA 0.392 45.530 45.100 0.063 0.000 1.044 43 G HN 0.367 nan 8.290 nan 0.000 0.543 44 T N 0.278 114.917 114.554 0.141 0.000 2.665 44 T HA -0.173 4.181 4.350 0.006 0.000 0.268 44 T C 2.499 177.237 174.700 0.064 0.000 1.035 44 T CA 2.193 64.362 62.100 0.116 0.000 1.151 44 T CB -0.512 68.467 68.868 0.186 0.000 0.862 44 T HN 0.433 nan 8.240 nan 0.000 0.438 45 T N 0.867 115.457 114.554 0.060 0.000 2.962 45 T HA 0.055 4.409 4.350 0.006 0.000 0.270 45 T C 1.865 176.566 174.700 0.002 0.000 1.088 45 T CA 1.081 63.197 62.100 0.027 0.000 1.127 45 T CB -0.342 68.540 68.868 0.024 0.000 0.883 45 T HN 0.526 nan 8.240 nan 0.000 0.493 46 G N 0.632 109.427 108.800 -0.009 0.000 3.448 46 G HA2 0.279 4.242 3.960 0.006 0.000 0.261 46 G HA3 0.279 4.242 3.960 0.006 0.000 0.261 46 G C -0.022 174.848 174.900 -0.050 0.000 1.173 46 G CA -0.439 44.639 45.100 -0.037 0.000 0.835 46 G HN 0.497 nan 8.290 nan 0.000 0.534 47 E N -1.033 119.153 120.200 -0.024 0.000 2.269 47 E HA -0.307 4.047 4.350 0.006 0.000 0.223 47 E C 1.769 178.361 176.600 -0.014 0.000 1.244 47 E CA 0.047 56.436 56.400 -0.019 0.000 0.713 47 E CB -1.228 28.457 29.700 -0.026 0.000 1.178 47 E HN 0.518 nan 8.360 nan 0.000 0.370 48 A N -0.155 122.661 122.820 -0.006 0.000 1.948 48 A HA -0.282 4.042 4.320 0.006 0.000 0.220 48 A C 2.214 179.919 177.584 0.201 0.000 1.177 48 A CA 2.016 54.080 52.037 0.045 0.000 0.636 48 A CB -0.231 18.837 19.000 0.114 0.000 0.815 48 A HN 0.375 nan 8.150 nan 0.000 0.449 49 S N -0.522 115.227 115.700 0.083 0.000 2.382 49 S HA -0.116 4.358 4.470 0.006 0.000 0.228 49 S C 1.822 176.451 174.600 0.048 0.000 1.027 49 S CA 1.796 60.020 58.200 0.039 0.000 0.991 49 S CB -0.448 62.721 63.200 -0.052 0.000 0.823 49 S HN 0.894 nan 8.310 nan 0.000 0.469 50 T N -0.417 114.162 114.554 0.041 0.000 3.186 50 T HA 0.459 4.813 4.350 0.006 0.000 0.257 50 T C 0.106 174.838 174.700 0.052 0.000 1.029 50 T CA -0.186 61.932 62.100 0.030 0.000 0.916 50 T CB -0.340 68.529 68.868 0.003 0.000 1.041 50 T HN 0.094 nan 8.240 nan 0.000 0.562 51 L N 2.653 123.945 121.223 0.114 0.000 2.322 51 L HA 0.515 4.859 4.340 0.006 0.000 0.281 51 L C 0.607 177.608 176.870 0.220 0.000 1.014 51 L CA -1.064 53.867 54.840 0.151 0.000 0.815 51 L CB 1.883 44.022 42.059 0.133 0.000 1.247 51 L HN 0.292 nan 8.230 nan 0.000 0.421 52 S N 2.518 118.304 115.700 0.145 0.000 2.569 52 S HA 0.027 4.501 4.470 0.006 0.000 0.274 52 S C 1.117 175.781 174.600 0.106 0.000 1.353 52 S CA -0.472 57.786 58.200 0.097 0.000 1.023 52 S CB 0.805 64.052 63.200 0.078 0.000 0.876 52 S HN 0.739 nan 8.310 nan 0.000 0.540 53 M N 0.602 120.198 119.600 -0.006 0.000 2.346 53 M HA -0.122 4.362 4.480 0.006 0.000 0.263 53 M C 2.026 178.362 176.300 0.060 0.000 1.064 53 M CA 1.756 57.019 55.300 -0.062 0.000 1.083 53 M CB -0.889 31.670 32.600 -0.068 0.000 1.399 53 M HN 1.033 nan 8.290 nan 0.000 0.435 54 E N -0.226 120.027 120.200 0.088 0.000 2.190 54 E HA -0.141 4.213 4.350 0.006 0.000 0.191 54 E C 1.408 178.108 176.600 0.167 0.000 0.978 54 E CA 0.611 57.075 56.400 0.106 0.000 0.839 54 E CB 0.149 29.899 29.700 0.083 0.000 0.787 54 E HN 0.560 nan 8.360 nan 0.000 0.473 55 E N -0.391 119.928 120.200 0.198 0.000 2.208 55 E HA -0.134 4.220 4.350 0.006 0.000 0.193 55 E C 1.939 178.688 176.600 0.248 0.000 0.988 55 E CA 0.482 57.027 56.400 0.241 0.000 0.828 55 E CB -0.010 29.801 29.700 0.185 0.000 0.763 55 E HN 0.410 nan 8.360 nan 0.000 0.478 56 H N 0.010 119.139 119.070 0.098 0.000 2.270 56 H HA -0.087 4.473 4.556 0.006 0.000 0.299 56 H C 2.160 177.545 175.328 0.095 0.000 1.077 56 H CA 1.721 57.820 56.048 0.085 0.000 1.294 56 H CB 0.139 29.942 29.762 0.069 0.000 1.371 56 H HN 0.132 nan 8.280 nan 0.000 0.491 57 T N 0.955 115.646 114.554 0.228 0.000 2.622 57 T HA -0.201 4.153 4.350 0.006 0.000 0.266 57 T C 2.038 176.815 174.700 0.128 0.000 1.047 57 T CA 1.390 63.575 62.100 0.142 0.000 1.159 57 T CB -0.389 68.540 68.868 0.102 0.000 0.863 57 T HN 0.405 nan 8.240 nan 0.000 0.422 58 Q N -0.019 119.871 119.800 0.150 0.000 2.152 58 Q HA -0.109 4.235 4.340 0.006 0.000 0.206 58 Q C 2.523 178.678 176.000 0.257 0.000 0.985 58 Q CA 1.238 57.124 55.803 0.138 0.000 0.863 58 Q CB -0.345 28.491 28.738 0.164 0.000 0.904 58 Q HN 0.339 nan 8.270 nan 0.000 0.422 59 V N 0.694 120.804 119.914 0.326 0.000 2.379 59 V HA -0.219 3.904 4.120 0.006 0.000 0.245 59 V C 2.134 178.326 176.094 0.165 0.000 1.044 59 V CA 1.063 63.545 62.300 0.303 0.000 1.036 59 V CB -0.310 31.591 31.823 0.130 0.000 0.664 59 V HN 0.375 nan 8.190 nan 0.000 0.453 60 I N 0.555 121.190 120.570 0.109 0.000 2.286 60 I HA -0.245 3.928 4.170 0.006 0.000 0.248 60 I C 2.468 178.627 176.117 0.069 0.000 1.115 60 I CA 1.894 63.236 61.300 0.071 0.000 1.392 60 I CB -1.040 37.001 38.000 0.068 0.000 1.065 60 I HN 0.436 nan 8.210 nan 0.000 0.418 61 K N 1.274 121.718 120.400 0.073 0.000 2.025 61 K HA -0.256 4.067 4.320 0.006 0.000 0.207 61 K C 2.054 178.680 176.600 0.044 0.000 1.049 61 K CA 1.814 58.127 56.287 0.044 0.000 0.933 61 K CB -0.105 32.407 32.500 0.020 0.000 0.714 61 K HN 0.013 nan 8.250 nan 0.000 0.438 62 E N 1.102 121.345 120.200 0.072 0.000 2.058 62 E HA -0.174 4.179 4.350 0.006 0.000 0.194 62 E C 1.870 178.523 176.600 0.087 0.000 0.997 62 E CA 1.822 58.273 56.400 0.085 0.000 0.801 62 E CB -0.201 29.620 29.700 0.203 0.000 0.746 62 E HN 0.479 nan 8.360 nan 0.000 0.450 63 I N -0.019 120.607 120.570 0.093 0.000 2.226 63 I HA -0.243 3.931 4.170 0.006 0.000 0.245 63 I C 2.319 178.463 176.117 0.045 0.000 1.100 63 I CA 0.959 62.300 61.300 0.068 0.000 1.374 63 I CB -0.293 37.739 38.000 0.054 0.000 1.057 63 I HN 0.150 nan 8.210 nan 0.000 0.413 64 I N 0.392 120.984 120.570 0.037 0.000 2.179 64 I HA -0.293 3.880 4.170 0.006 0.000 0.242 64 I C 2.844 178.974 176.117 0.023 0.000 1.088 64 I CA 1.238 62.553 61.300 0.024 0.000 1.357 64 I CB -0.406 37.607 38.000 0.021 0.000 1.051 64 I HN 0.207 nan 8.210 nan 0.000 0.409 65 R N 0.862 121.376 120.500 0.024 0.000 2.080 65 R HA -0.178 4.165 4.340 0.006 0.000 0.236 65 R C 2.246 178.560 176.300 0.024 0.000 1.137 65 R CA 1.958 58.068 56.100 0.018 0.000 0.943 65 R CB -0.252 30.055 30.300 0.011 0.000 0.846 65 R HN 0.171 nan 8.270 nan 0.000 0.431 66 V N 1.026 120.962 119.914 0.037 0.000 2.515 66 V HA -0.167 3.956 4.120 0.006 0.000 0.250 66 V C 2.478 178.596 176.094 0.040 0.000 1.058 66 V CA 1.649 63.975 62.300 0.044 0.000 1.064 66 V CB -0.596 31.265 31.823 0.064 0.000 0.675 66 V HN 0.539 nan 8.190 nan 0.000 0.461 67 A N 0.150 122.991 122.820 0.034 0.000 1.877 67 A HA -0.211 4.113 4.320 0.006 0.000 0.216 67 A C 1.392 178.989 177.584 0.020 0.000 1.186 67 A CA 1.528 53.581 52.037 0.026 0.000 0.620 67 A CB -0.565 18.445 19.000 0.017 0.000 0.822 67 A HN 0.719 nan 8.150 nan 0.000 0.443 68 N N -1.635 117.075 118.700 0.017 0.000 2.753 68 N HA -0.180 4.564 4.740 0.006 0.000 0.252 68 N C 0.002 175.518 175.510 0.010 0.000 1.071 68 N CA 1.155 54.213 53.050 0.013 0.000 0.690 68 N CB -1.869 36.627 38.487 0.015 0.000 0.906 68 N HN 0.579 nan 8.380 nan 0.000 0.552 69 K N -1.707 118.697 120.400 0.007 0.000 3.013 69 K HA -0.349 3.974 4.320 0.006 0.000 0.275 69 K C 1.148 177.750 176.600 0.003 0.000 1.086 69 K CA 1.596 57.885 56.287 0.005 0.000 0.814 69 K CB -0.630 31.873 32.500 0.005 0.000 1.212 69 K HN 0.600 nan 8.250 nan 0.000 0.468 70 R N 0.379 120.882 120.500 0.005 0.000 2.093 70 R HA 0.041 4.385 4.340 0.006 0.000 0.224 70 R C 1.139 177.437 176.300 -0.002 0.000 1.101 70 R CA 1.240 57.342 56.100 0.003 0.000 0.979 70 R CB 0.038 30.343 30.300 0.007 0.000 0.877 70 R HN 0.264 nan 8.270 nan 0.000 0.441 71 I N -1.178 119.389 120.570 -0.005 0.000 2.865 71 I HA 0.479 4.652 4.170 0.006 0.000 0.302 71 I C -2.970 173.137 176.117 -0.018 0.000 1.140 71 I CA -3.494 57.797 61.300 -0.014 0.000 1.021 71 I CB 1.484 39.471 38.000 -0.021 0.000 1.233 71 I HN -0.184 nan 8.210 nan 0.000 0.427 72 P HA 0.419 nan 4.420 nan 0.000 0.271 72 P C -0.814 176.464 177.300 -0.037 0.000 1.218 72 P CA -0.003 63.082 63.100 -0.026 0.000 0.780 72 P CB 1.593 33.276 31.700 -0.027 0.000 0.901 73 I N 2.662 123.215 120.570 -0.029 0.000 2.433 73 I HA 0.344 4.517 4.170 0.006 0.000 0.292 73 I C 0.200 176.297 176.117 -0.033 0.000 1.001 73 I CA -0.740 60.540 61.300 -0.033 0.000 1.119 73 I CB 1.467 39.457 38.000 -0.016 0.000 1.289 73 I HN 0.198 nan 8.210 nan 0.000 0.438 74 I N 5.650 126.191 120.570 -0.048 0.000 2.404 74 I HA 0.629 4.803 4.170 0.006 0.000 0.293 74 I C -0.013 176.091 176.117 -0.021 0.000 0.992 74 I CA -0.565 60.710 61.300 -0.041 0.000 1.149 74 I CB 1.769 39.721 38.000 -0.079 0.000 1.315 74 I HN 0.565 nan 8.210 nan 0.000 0.446 75 A N 4.402 127.226 122.820 0.007 0.000 2.292 75 A HA 0.706 5.029 4.320 0.006 0.000 0.319 75 A C 0.314 177.931 177.584 0.055 0.000 1.206 75 A CA -0.548 51.507 52.037 0.029 0.000 0.835 75 A CB 0.698 19.727 19.000 0.047 0.000 1.164 75 A HN 0.855 nan 8.150 nan 0.000 0.505 76 G N 1.101 109.937 108.800 0.061 0.000 2.354 76 G HA2 0.421 4.384 3.960 0.006 0.000 0.266 76 G HA3 0.421 4.384 3.960 0.006 0.000 0.266 76 G C 0.621 175.619 174.900 0.162 0.000 1.242 76 G CA 0.581 45.748 45.100 0.111 0.000 0.923 76 G HN 1.297 nan 8.290 nan 0.000 0.476 77 T N -0.267 114.393 114.554 0.176 0.000 3.262 77 T HA 0.361 4.715 4.350 0.006 0.000 0.300 77 T C 0.978 175.781 174.700 0.173 0.000 0.959 77 T CA 0.290 62.494 62.100 0.174 0.000 0.936 77 T CB 0.261 69.204 68.868 0.125 0.000 1.169 77 T HN 0.709 nan 8.240 nan 0.000 0.532 78 G N 0.800 109.729 108.800 0.215 0.000 2.569 78 G HA2 0.631 4.595 3.960 0.006 0.000 0.249 78 G HA3 0.631 4.595 3.960 0.006 0.000 0.249 78 G C -0.277 174.737 174.900 0.190 0.000 1.216 78 G CA -0.074 45.153 45.100 0.212 0.000 0.845 78 G HN 0.990 nan 8.290 nan 0.000 0.568 79 A N 0.807 123.678 122.820 0.085 0.000 2.601 79 A HA 0.569 4.893 4.320 0.006 0.000 0.291 79 A C 0.328 177.738 177.584 -0.290 0.000 1.075 79 A CA -0.382 51.652 52.037 -0.006 0.000 0.671 79 A CB 1.074 20.099 19.000 0.042 0.000 1.277 79 A HN 0.790 nan 8.150 nan 0.000 0.417 80 N N 0.116 118.518 118.700 -0.497 0.000 2.398 80 N HA 0.091 4.835 4.740 0.006 0.000 0.188 80 N C 0.232 175.583 175.510 -0.265 0.000 1.122 80 N CA 0.769 53.490 53.050 -0.548 0.000 0.866 80 N CB 0.494 38.599 38.487 -0.636 0.000 0.970 80 N HN 0.506 nan 8.380 nan 0.000 0.462 81 S N -1.111 114.514 115.700 -0.126 0.000 2.472 81 S HA 0.395 4.868 4.470 0.006 0.000 0.303 81 S C 0.673 175.292 174.600 0.032 0.000 1.099 81 S CA -0.580 57.593 58.200 -0.045 0.000 1.077 81 S CB 1.170 64.359 63.200 -0.018 0.000 1.031 81 S HN 0.162 nan 8.310 nan 0.000 0.487 82 T N 4.448 119.039 114.554 0.061 0.000 2.809 82 T HA -0.013 4.341 4.350 0.006 0.000 0.260 82 T C 1.913 176.614 174.700 0.002 0.000 1.039 82 T CA 0.950 63.104 62.100 0.089 0.000 1.141 82 T CB -0.274 68.648 68.868 0.089 0.000 0.869 82 T HN 0.705 nan 8.240 nan 0.000 0.437 83 R N 1.367 121.866 120.500 -0.001 0.000 2.103 83 R HA -0.198 4.146 4.340 0.006 0.000 0.242 83 R C 2.396 178.691 176.300 -0.009 0.000 1.142 83 R CA 2.131 58.225 56.100 -0.010 0.000 0.960 83 R CB -0.180 30.116 30.300 -0.007 0.000 0.858 83 R HN 0.528 nan 8.270 nan 0.000 0.439 84 E N -0.204 119.995 120.200 -0.002 0.000 2.208 84 E HA -0.095 4.258 4.350 0.006 0.000 0.193 84 E C 1.649 178.252 176.600 0.005 0.000 0.988 84 E CA 1.195 57.595 56.400 -0.001 0.000 0.828 84 E CB -0.078 29.622 29.700 0.000 0.000 0.763 84 E HN 0.449 nan 8.360 nan 0.000 0.478 85 A N 0.843 123.669 122.820 0.011 0.000 1.929 85 A HA -0.021 4.302 4.320 0.006 0.000 0.216 85 A C 2.221 179.796 177.584 -0.014 0.000 1.176 85 A CA 1.066 53.111 52.037 0.014 0.000 0.628 85 A CB -0.524 18.486 19.000 0.015 0.000 0.816 85 A HN 0.367 nan 8.150 nan 0.000 0.444 86 I N -0.231 120.317 120.570 -0.036 0.000 2.286 86 I HA -0.267 3.906 4.170 0.006 0.000 0.248 86 I C 2.485 178.594 176.117 -0.012 0.000 1.115 86 I CA 1.504 62.782 61.300 -0.036 0.000 1.392 86 I CB -0.316 37.658 38.000 -0.043 0.000 1.065 86 I HN 0.453 nan 8.210 nan 0.000 0.418 87 E N 0.677 120.873 120.200 -0.007 0.000 2.028 87 E HA -0.196 4.158 4.350 0.006 0.000 0.191 87 E C 2.344 178.951 176.600 0.010 0.000 0.988 87 E CA 1.121 57.521 56.400 -0.000 0.000 0.799 87 E CB -0.148 29.549 29.700 -0.003 0.000 0.755 87 E HN 0.443 nan 8.360 nan 0.000 0.447 88 L N 0.857 122.090 121.223 0.016 0.000 2.042 88 L HA -0.193 4.151 4.340 0.006 0.000 0.210 88 L C 2.560 179.460 176.870 0.051 0.000 1.076 88 L CA 1.280 56.142 54.840 0.037 0.000 0.749 88 L CB -0.604 41.486 42.059 0.051 0.000 0.893 88 L HN 0.205 nan 8.230 nan 0.000 0.432 89 T N -0.975 113.603 114.554 0.040 0.000 2.821 89 T HA -0.199 4.154 4.350 0.006 0.000 0.267 89 T C 1.908 176.626 174.700 0.029 0.000 1.046 89 T CA 1.183 63.306 62.100 0.039 0.000 1.139 89 T CB -0.031 68.853 68.868 0.027 0.000 0.871 89 T HN 0.231 nan 8.240 nan 0.000 0.454 90 K N 1.198 121.609 120.400 0.019 0.000 2.026 90 K HA -0.020 4.304 4.320 0.006 0.000 0.208 90 K C 2.508 179.120 176.600 0.021 0.000 1.048 90 K CA 1.239 57.534 56.287 0.014 0.000 0.929 90 K CB -0.340 32.165 32.500 0.007 0.000 0.713 90 K HN 0.260 nan 8.250 nan 0.000 0.439 91 A N 0.778 123.613 122.820 0.026 0.000 2.024 91 A HA -0.120 4.203 4.320 0.006 0.000 0.220 91 A C 2.226 179.834 177.584 0.040 0.000 1.164 91 A CA 1.866 53.922 52.037 0.032 0.000 0.643 91 A CB -0.675 18.349 19.000 0.039 0.000 0.806 91 A HN 0.499 nan 8.150 nan 0.000 0.451 92 A N 0.144 122.990 122.820 0.045 0.000 1.897 92 A HA -0.089 4.234 4.320 0.006 0.000 0.215 92 A C 2.069 179.672 177.584 0.032 0.000 1.181 92 A CA 2.010 54.075 52.037 0.046 0.000 0.620 92 A CB -0.407 18.625 19.000 0.053 0.000 0.821 92 A HN 0.580 nan 8.150 nan 0.000 0.443 93 K N 0.041 120.457 120.400 0.026 0.000 1.985 93 K HA -0.192 4.132 4.320 0.006 0.000 0.210 93 K C 1.332 177.942 176.600 0.017 0.000 1.047 93 K CA 1.901 58.199 56.287 0.019 0.000 0.932 93 K CB -0.363 32.146 32.500 0.015 0.000 0.716 93 K HN 0.269 nan 8.250 nan 0.000 0.439 94 D N 0.548 120.958 120.400 0.017 0.000 2.228 94 D HA -0.172 4.471 4.640 0.006 0.000 0.203 94 D C 1.572 177.881 176.300 0.015 0.000 0.988 94 D CA 1.056 55.064 54.000 0.014 0.000 0.864 94 D CB 0.014 40.822 40.800 0.014 0.000 0.928 94 D HN 0.300 nan 8.370 nan 0.000 0.469 95 L N -0.650 120.585 121.223 0.020 0.000 2.591 95 L HA 0.161 4.505 4.340 0.006 0.000 0.228 95 L C 1.122 178.002 176.870 0.017 0.000 1.133 95 L CA 0.151 55.003 54.840 0.021 0.000 0.880 95 L CB 0.080 42.157 42.059 0.030 0.000 1.033 95 L HN 0.059 nan 8.230 nan 0.000 0.450 96 G N 0.727 109.537 108.800 0.015 0.000 2.272 96 G HA2 -0.232 3.732 3.960 0.006 0.000 0.280 96 G HA3 -0.232 3.732 3.960 0.006 0.000 0.280 96 G C 0.247 175.155 174.900 0.013 0.000 1.067 96 G CA 0.144 45.251 45.100 0.012 0.000 0.902 96 G HN 0.483 nan 8.290 nan 0.000 0.500 97 A N -0.512 122.318 122.820 0.016 0.000 2.302 97 A HA 0.657 4.981 4.320 0.006 0.000 0.285 97 A C 1.204 178.793 177.584 0.009 0.000 1.105 97 A CA 0.320 52.365 52.037 0.013 0.000 0.816 97 A CB 0.550 19.561 19.000 0.019 0.000 1.067 97 A HN 0.214 nan 8.150 nan 0.000 0.489 98 D N 0.288 120.690 120.400 0.003 0.000 2.224 98 D HA 0.251 4.894 4.640 0.006 0.000 0.205 98 D C 0.723 177.025 176.300 0.003 0.000 0.965 98 D CA 1.876 55.876 54.000 0.001 0.000 0.852 98 D CB 0.141 40.938 40.800 -0.006 0.000 0.947 98 D HN 0.733 nan 8.370 nan 0.000 0.494 99 A N -0.450 122.371 122.820 0.002 0.000 2.586 99 A HA 0.691 5.015 4.320 0.006 0.000 0.290 99 A C -1.718 175.875 177.584 0.015 0.000 1.086 99 A CA -0.275 51.767 52.037 0.008 0.000 0.665 99 A CB 1.345 20.345 19.000 -0.000 0.000 1.279 99 A HN 0.041 nan 8.150 nan 0.000 0.423 100 A N 0.045 122.883 122.820 0.030 0.000 2.343 100 A HA 0.692 5.016 4.320 0.006 0.000 0.316 100 A C -1.292 176.332 177.584 0.067 0.000 1.104 100 A CA -0.418 51.650 52.037 0.051 0.000 0.768 100 A CB 1.040 20.078 19.000 0.063 0.000 1.213 100 A HN 1.787 nan 8.150 nan 0.000 0.456 101 L N 3.147 124.416 121.223 0.076 0.000 2.265 101 L HA 0.678 5.022 4.340 0.006 0.000 0.289 101 L C -1.400 175.591 176.870 0.202 0.000 1.033 101 L CA -0.234 54.668 54.840 0.104 0.000 0.814 101 L CB 0.752 42.832 42.059 0.035 0.000 1.203 101 L HN 0.551 nan 8.230 nan 0.000 0.423 102 L N 6.251 127.636 121.223 0.270 0.000 2.316 102 L HA 0.482 4.826 4.340 0.006 0.000 0.280 102 L C -0.030 177.102 176.870 0.437 0.000 1.006 102 L CA -0.372 54.675 54.840 0.346 0.000 0.836 102 L CB 1.639 43.924 42.059 0.377 0.000 1.221 102 L HN 0.396 nan 8.230 nan 0.000 0.418 103 V N 2.930 123.068 119.914 0.373 0.000 2.924 103 V HA 0.259 4.382 4.120 0.006 0.000 0.305 103 V C 0.757 176.962 176.094 0.185 0.000 1.073 103 V CA -0.185 62.241 62.300 0.209 0.000 1.098 103 V CB 1.627 33.467 31.823 0.027 0.000 1.000 103 V HN 0.929 nan 8.190 nan 0.000 0.484 104 T N 5.151 119.781 114.554 0.127 0.000 2.932 104 T HA 0.249 4.603 4.350 0.006 0.000 0.312 104 T C -2.539 172.057 174.700 -0.175 0.000 1.071 104 T CA -1.050 61.074 62.100 0.040 0.000 1.128 104 T CB 0.541 69.448 68.868 0.066 0.000 0.984 104 T HN 0.644 nan 8.240 nan 0.000 0.549 105 P HA 0.081 nan 4.420 nan 0.000 0.261 105 P C -0.755 176.314 177.300 -0.386 0.000 1.173 105 P CA 0.154 62.906 63.100 -0.580 0.000 0.760 105 P CB -0.120 31.201 31.700 -0.632 0.000 0.783 106 Y N 2.363 122.635 120.300 -0.046 0.000 2.496 106 Y HA 0.462 5.016 4.550 0.006 0.000 0.331 106 Y C 1.284 177.250 175.900 0.110 0.000 1.140 106 Y CA -1.486 56.620 58.100 0.011 0.000 1.166 106 Y CB 0.099 38.569 38.460 0.017 0.000 1.249 106 Y HN 0.522 nan 8.280 nan 0.000 0.479 107 Y N 1.257 121.649 120.300 0.153 0.000 2.865 107 Y HA -0.419 4.135 4.550 0.006 0.000 0.480 107 Y C 1.020 176.930 175.900 0.017 0.000 1.252 107 Y CA 2.195 60.352 58.100 0.094 0.000 2.596 107 Y CB -1.421 37.133 38.460 0.158 0.000 0.917 107 Y HN 0.862 nan 8.280 nan 0.000 0.522 108 N N 1.182 119.812 118.700 -0.117 0.000 2.383 108 N HA 0.090 4.833 4.740 0.006 0.000 0.192 108 N C -0.055 175.350 175.510 -0.176 0.000 1.141 108 N CA 0.365 53.291 53.050 -0.206 0.000 0.851 108 N CB -0.094 38.327 38.487 -0.111 0.000 0.976 108 N HN 0.403 nan 8.380 nan 0.000 0.465 109 K N 1.261 121.572 120.400 -0.148 0.000 3.540 109 K HA -0.131 4.193 4.320 0.006 0.000 0.274 109 K C -2.107 174.435 176.600 -0.096 0.000 0.890 109 K CA 0.106 56.328 56.287 -0.108 0.000 0.701 109 K CB -1.011 31.425 32.500 -0.106 0.000 1.523 109 K HN 0.516 nan 8.250 nan 0.000 0.450 110 P HA -0.046 nan 4.420 nan 0.000 0.270 110 P C 0.402 177.672 177.300 -0.052 0.000 1.223 110 P CA 0.005 63.050 63.100 -0.091 0.000 0.785 110 P CB 0.570 32.189 31.700 -0.135 0.000 0.923 111 T N -1.243 113.294 114.554 -0.029 0.000 2.754 111 T HA 0.055 4.409 4.350 0.006 0.000 0.286 111 T C 1.473 176.185 174.700 0.020 0.000 0.997 111 T CA -0.377 61.719 62.100 -0.006 0.000 0.982 111 T CB 0.297 69.164 68.868 -0.001 0.000 1.027 111 T HN 0.286 nan 8.240 nan 0.000 0.529 112 Q N 0.129 119.948 119.800 0.032 0.000 2.096 112 Q HA -0.132 4.211 4.340 0.006 0.000 0.204 112 Q C 2.154 178.217 176.000 0.106 0.000 0.982 112 Q CA 2.002 57.843 55.803 0.063 0.000 0.850 112 Q CB -0.629 28.134 28.738 0.042 0.000 0.901 112 Q HN 0.915 nan 8.270 nan 0.000 0.422 113 E N 0.171 120.419 120.200 0.079 0.000 2.153 113 E HA -0.111 4.243 4.350 0.006 0.000 0.194 113 E C 1.896 178.592 176.600 0.160 0.000 0.988 113 E CA 1.480 57.950 56.400 0.116 0.000 0.811 113 E CB -0.628 29.108 29.700 0.060 0.000 0.746 113 E HN 0.376 nan 8.360 nan 0.000 0.466 114 G N 0.424 109.278 108.800 0.090 0.000 2.394 114 G HA2 -0.186 3.778 3.960 0.006 0.000 0.215 114 G HA3 -0.186 3.778 3.960 0.006 0.000 0.215 114 G C 1.596 176.539 174.900 0.073 0.000 1.165 114 G CA 0.699 45.835 45.100 0.060 0.000 0.784 114 G HN 0.304 nan 8.290 nan 0.000 0.535 115 L N -0.874 120.398 121.223 0.083 0.000 2.083 115 L HA -0.100 4.243 4.340 0.006 0.000 0.209 115 L C 2.576 179.594 176.870 0.247 0.000 1.083 115 L CA 1.220 56.127 54.840 0.111 0.000 0.752 115 L CB -0.416 41.742 42.059 0.166 0.000 0.899 115 L HN 0.312 nan 8.230 nan 0.000 0.433 116 Y N 0.602 120.989 120.300 0.145 0.000 2.163 116 Y HA -0.245 4.309 4.550 0.006 0.000 0.288 116 Y C 2.787 178.762 175.900 0.125 0.000 1.136 116 Y CA 1.472 59.662 58.100 0.150 0.000 1.147 116 Y CB -0.074 38.439 38.460 0.088 0.000 0.987 116 Y HN 0.134 nan 8.280 nan 0.000 0.509 117 Q N -0.755 119.090 119.800 0.075 0.000 2.119 117 Q HA -0.233 4.111 4.340 0.006 0.000 0.201 117 Q C 2.166 178.130 176.000 -0.059 0.000 0.972 117 Q CA 1.947 57.737 55.803 -0.021 0.000 0.847 117 Q CB -0.851 27.925 28.738 0.064 0.000 0.903 117 Q HN 0.698 nan 8.270 nan 0.000 0.433 118 H N -0.058 118.934 119.070 -0.131 0.000 2.267 118 H HA -0.188 4.371 4.556 0.006 0.000 0.297 118 H C 1.577 176.768 175.328 -0.228 0.000 1.080 118 H CA 2.046 57.964 56.048 -0.217 0.000 1.278 118 H CB -0.317 29.243 29.762 -0.337 0.000 1.365 118 H HN 0.166 nan 8.280 nan 0.000 0.489 119 Y N 0.732 120.939 120.300 -0.154 0.000 2.242 119 Y HA -0.120 4.433 4.550 0.006 0.000 0.291 119 Y C 2.791 178.542 175.900 -0.248 0.000 1.137 119 Y CA 1.652 59.622 58.100 -0.216 0.000 1.181 119 Y CB -0.399 38.013 38.460 -0.081 0.000 0.989 119 Y HN 0.272 nan 8.280 nan 0.000 0.527 120 K N 0.219 120.512 120.400 -0.177 0.000 2.057 120 K HA -0.159 4.165 4.320 0.006 0.000 0.207 120 K C 2.275 178.786 176.600 -0.149 0.000 1.049 120 K CA 1.139 57.282 56.287 -0.239 0.000 0.931 120 K CB -0.272 31.955 32.500 -0.456 0.000 0.714 120 K HN 0.215 nan 8.250 nan 0.000 0.440 121 A N 1.443 124.171 122.820 -0.153 0.000 1.883 121 A HA -0.151 4.172 4.320 0.006 0.000 0.217 121 A C 2.096 179.610 177.584 -0.116 0.000 1.186 121 A CA 1.713 53.678 52.037 -0.119 0.000 0.624 121 A CB -0.629 18.300 19.000 -0.119 0.000 0.822 121 A HN 0.365 nan 8.150 nan 0.000 0.444 122 I N -0.288 120.184 120.570 -0.162 0.000 2.252 122 I HA -0.249 3.924 4.170 0.006 0.000 0.245 122 I C 2.957 179.037 176.117 -0.062 0.000 1.102 122 I CA 0.985 62.210 61.300 -0.125 0.000 1.385 122 I CB -0.393 37.505 38.000 -0.170 0.000 1.064 122 I HN 0.350 nan 8.210 nan 0.000 0.414 123 A N 0.522 123.313 122.820 -0.049 0.000 1.877 123 A HA -0.238 4.086 4.320 0.006 0.000 0.216 123 A C 2.247 179.814 177.584 -0.029 0.000 1.186 123 A CA 1.805 53.826 52.037 -0.027 0.000 0.620 123 A CB -0.599 18.385 19.000 -0.028 0.000 0.822 123 A HN 0.434 nan 8.150 nan 0.000 0.443 124 E N -0.599 119.578 120.200 -0.040 0.000 2.106 124 E HA -0.057 4.297 4.350 0.006 0.000 0.192 124 E C 2.222 178.807 176.600 -0.025 0.000 0.984 124 E CA 0.829 57.211 56.400 -0.029 0.000 0.806 124 E CB -0.204 29.476 29.700 -0.033 0.000 0.750 124 E HN 0.625 nan 8.360 nan 0.000 0.458 125 A N 0.670 123.471 122.820 -0.032 0.000 1.970 125 A HA 0.016 4.340 4.320 0.006 0.000 0.216 125 A C 1.027 178.600 177.584 -0.018 0.000 1.170 125 A CA 0.561 52.582 52.037 -0.026 0.000 0.645 125 A CB 0.421 19.399 19.000 -0.036 0.000 0.816 125 A HN 0.046 nan 8.150 nan 0.000 0.447 126 V N 0.115 120.019 119.914 -0.017 0.000 2.604 126 V HA 0.369 4.492 4.120 0.006 0.000 0.305 126 V C -0.647 175.445 176.094 -0.003 0.000 1.043 126 V CA -0.657 61.639 62.300 -0.007 0.000 0.888 126 V CB 1.742 33.564 31.823 -0.003 0.000 0.995 126 V HN 0.350 nan 8.190 nan 0.000 0.429 127 E N 3.724 123.924 120.200 0.000 0.000 1.964 127 E HA 0.563 4.916 4.350 0.006 0.000 0.264 127 E C -1.090 175.514 176.600 0.006 0.000 1.120 127 E CA 0.101 56.503 56.400 0.002 0.000 1.061 127 E CB 0.231 29.932 29.700 0.002 0.000 1.190 127 E HN 0.550 nan 8.360 nan 0.000 0.459 128 L N 2.867 124.094 121.223 0.008 0.000 2.540 128 L HA 0.619 4.962 4.340 0.006 0.000 0.256 128 L C -2.719 174.160 176.870 0.014 0.000 1.001 128 L CA -2.140 52.707 54.840 0.012 0.000 0.843 128 L CB 2.425 44.493 42.059 0.016 0.000 1.436 128 L HN 0.121 nan 8.230 nan 0.000 0.410 129 P HA 0.368 nan 4.420 nan 0.000 0.282 129 P C -1.262 176.054 177.300 0.027 0.000 1.274 129 P CA 0.112 63.224 63.100 0.020 0.000 0.770 129 P CB 0.467 32.181 31.700 0.023 0.000 0.867 130 L N 4.449 125.688 121.223 0.026 0.000 2.325 130 L HA 0.563 4.907 4.340 0.006 0.000 0.278 130 L C 0.231 177.120 176.870 0.031 0.000 1.023 130 L CA -0.793 54.069 54.840 0.037 0.000 0.811 130 L CB 1.249 43.334 42.059 0.043 0.000 1.249 130 L HN 0.189 nan 8.230 nan 0.000 0.431 131 I N 3.564 124.165 120.570 0.050 0.000 2.389 131 I HA 0.356 4.530 4.170 0.006 0.000 0.288 131 I C -0.150 175.998 176.117 0.051 0.000 0.999 131 I CA -0.621 60.713 61.300 0.058 0.000 1.129 131 I CB 1.696 39.746 38.000 0.084 0.000 1.288 131 I HN 0.405 nan 8.210 nan 0.000 0.444 132 L N 5.517 126.717 121.223 -0.038 0.000 2.453 132 L HA 0.320 4.663 4.340 0.006 0.000 0.261 132 L C -0.762 176.208 176.870 0.167 0.000 1.179 132 L CA -0.453 54.334 54.840 -0.089 0.000 0.813 132 L CB 0.266 42.111 42.059 -0.357 0.000 1.110 132 L HN 0.466 nan 8.230 nan 0.000 0.466 133 Y N 2.032 122.387 120.300 0.090 0.000 2.332 133 Y HA 0.399 4.952 4.550 0.006 0.000 0.325 133 Y C -1.231 174.747 175.900 0.129 0.000 1.054 133 Y CA -1.884 56.283 58.100 0.112 0.000 1.119 133 Y CB 1.420 39.959 38.460 0.133 0.000 1.168 133 Y HN 0.601 nan 8.280 nan 0.000 0.439 134 N N 3.925 122.830 118.700 0.340 0.000 2.392 134 N HA 0.578 5.321 4.740 0.006 0.000 0.283 134 N C -1.760 173.800 175.510 0.084 0.000 1.003 134 N CA -0.245 52.879 53.050 0.124 0.000 0.892 134 N CB 1.720 40.277 38.487 0.116 0.000 1.193 134 N HN 0.445 nan 8.380 nan 0.000 0.487 135 V N 6.654 126.532 119.914 -0.060 0.000 3.138 135 V HA 0.338 4.461 4.120 0.006 0.000 0.307 135 V C -2.116 173.958 176.094 -0.032 0.000 0.985 135 V CA -1.197 61.081 62.300 -0.036 0.000 1.291 135 V CB 1.280 33.038 31.823 -0.107 0.000 0.933 135 V HN 0.613 nan 8.190 nan 0.000 0.504 136 P HA -0.156 nan 4.420 nan 0.000 0.218 136 P C 1.675 178.981 177.300 0.011 0.000 1.152 136 P CA 2.222 65.326 63.100 0.007 0.000 0.857 136 P CB 0.159 31.865 31.700 0.011 0.000 0.787 137 G N -0.619 108.188 108.800 0.011 0.000 2.442 137 G HA2 -0.262 3.702 3.960 0.006 0.000 0.219 137 G HA3 -0.262 3.702 3.960 0.006 0.000 0.219 137 G C 1.601 176.513 174.900 0.020 0.000 1.141 137 G CA 0.712 45.821 45.100 0.016 0.000 0.763 137 G HN 0.287 nan 8.290 nan 0.000 0.554 138 R N -0.418 120.090 120.500 0.012 0.000 2.128 138 R HA 0.055 4.399 4.340 0.006 0.000 0.211 138 R C 2.903 179.222 176.300 0.033 0.000 1.067 138 R CA 1.415 57.520 56.100 0.009 0.000 1.010 138 R CB -0.237 30.054 30.300 -0.015 0.000 0.922 138 R HN 0.487 nan 8.270 nan 0.000 0.457 139 T N -3.335 111.245 114.554 0.043 0.000 3.035 139 T HA 0.161 4.514 4.350 0.006 0.000 0.259 139 T C 1.603 176.358 174.700 0.092 0.000 1.078 139 T CA 0.814 62.979 62.100 0.108 0.000 1.132 139 T CB 0.533 69.445 68.868 0.074 0.000 0.900 139 T HN 0.371 nan 8.240 nan 0.000 0.480 140 G N 0.850 109.679 108.800 0.048 0.000 2.195 140 G HA2 -0.211 3.752 3.960 0.006 0.000 0.246 140 G HA3 -0.211 3.752 3.960 0.006 0.000 0.246 140 G C 0.106 175.008 174.900 0.003 0.000 0.984 140 G CA 0.078 45.194 45.100 0.026 0.000 0.633 140 G HN 1.294 nan 8.290 nan 0.000 0.525 141 V N -1.831 118.086 119.914 0.006 0.000 2.864 141 V HA 0.848 4.972 4.120 0.006 0.000 0.314 141 V C -0.844 175.257 176.094 0.010 0.000 1.073 141 V CA -0.987 61.311 62.300 -0.002 0.000 0.956 141 V CB 2.236 34.049 31.823 -0.015 0.000 1.023 141 V HN 0.154 nan 8.190 nan 0.000 0.435 142 D N 2.224 122.633 120.400 0.015 0.000 2.469 142 D HA 0.336 4.980 4.640 0.006 0.000 0.251 142 D C -0.708 175.614 176.300 0.037 0.000 1.173 142 D CA -0.342 53.672 54.000 0.024 0.000 0.882 142 D CB 1.659 42.469 40.800 0.016 0.000 1.129 142 D HN 0.745 nan 8.370 nan 0.000 0.549 143 L N 3.299 124.557 121.223 0.058 0.000 2.418 143 L HA 0.166 4.510 4.340 0.006 0.000 0.274 143 L C 0.532 177.435 176.870 0.054 0.000 1.135 143 L CA -0.081 54.806 54.840 0.079 0.000 0.870 143 L CB 0.473 42.601 42.059 0.114 0.000 1.154 143 L HN 0.459 nan 8.230 nan 0.000 0.462 144 S N 3.268 118.997 115.700 0.047 0.000 2.592 144 S HA 0.125 4.598 4.470 0.006 0.000 0.271 144 S C 0.987 175.602 174.600 0.025 0.000 1.326 144 S CA -0.726 57.492 58.200 0.029 0.000 1.024 144 S CB 1.159 64.371 63.200 0.020 0.000 0.921 144 S HN 0.721 nan 8.310 nan 0.000 0.527 145 N N 2.041 120.748 118.700 0.012 0.000 2.061 145 N HA -0.139 4.604 4.740 0.006 0.000 0.193 145 N C 1.053 176.565 175.510 0.005 0.000 1.030 145 N CA 1.881 54.933 53.050 0.004 0.000 0.856 145 N CB -0.867 37.617 38.487 -0.005 0.000 1.023 145 N HN 0.732 nan 8.380 nan 0.000 0.424 146 D N -0.284 120.117 120.400 0.003 0.000 2.127 146 D HA -0.123 4.520 4.640 0.006 0.000 0.190 146 D C 1.820 178.125 176.300 0.008 0.000 1.000 146 D CA 1.610 55.609 54.000 -0.003 0.000 0.839 146 D CB -0.754 40.041 40.800 -0.009 0.000 0.955 146 D HN 0.282 nan 8.370 nan 0.000 0.446 147 T N 0.316 114.886 114.554 0.027 0.000 2.746 147 T HA -0.129 4.225 4.350 0.006 0.000 0.267 147 T C 1.982 176.737 174.700 0.092 0.000 1.039 147 T CA 1.571 63.712 62.100 0.068 0.000 1.142 147 T CB -0.424 68.507 68.868 0.105 0.000 0.866 147 T HN 0.224 nan 8.240 nan 0.000 0.444 148 A N 1.076 123.928 122.820 0.053 0.000 1.902 148 A HA -0.051 4.272 4.320 0.006 0.000 0.217 148 A C 2.593 180.189 177.584 0.020 0.000 1.181 148 A CA 1.373 53.423 52.037 0.023 0.000 0.623 148 A CB -1.012 17.988 19.000 0.001 0.000 0.818 148 A HN 0.369 nan 8.150 nan 0.000 0.443 149 V N -0.162 119.762 119.914 0.016 0.000 2.407 149 V HA -0.247 3.876 4.120 0.006 0.000 0.248 149 V C 2.597 178.709 176.094 0.030 0.000 1.055 149 V CA 2.114 64.419 62.300 0.009 0.000 1.049 149 V CB -0.819 31.002 31.823 -0.003 0.000 0.662 149 V HN 0.509 nan 8.190 nan 0.000 0.455 150 R N -0.454 120.075 120.500 0.047 0.000 2.091 150 R HA -0.110 4.234 4.340 0.006 0.000 0.238 150 R C 2.254 178.677 176.300 0.205 0.000 1.136 150 R CA 1.467 57.612 56.100 0.075 0.000 0.959 150 R CB -0.350 29.944 30.300 -0.010 0.000 0.856 150 R HN 0.428 nan 8.270 nan 0.000 0.437 151 L N -0.289 121.059 121.223 0.209 0.000 2.217 151 L HA -0.029 4.315 4.340 0.006 0.000 0.211 151 L C 2.459 179.363 176.870 0.058 0.000 1.107 151 L CA 0.655 55.587 54.840 0.153 0.000 0.783 151 L CB -0.356 41.737 42.059 0.055 0.000 0.919 151 L HN 0.195 nan 8.230 nan 0.000 0.442 152 A N -0.208 122.632 122.820 0.034 0.000 2.131 152 A HA -0.189 4.134 4.320 0.006 0.000 0.220 152 A C 2.095 179.690 177.584 0.017 0.000 1.158 152 A CA 1.334 53.374 52.037 0.006 0.000 0.665 152 A CB -0.290 18.707 19.000 -0.006 0.000 0.795 152 A HN 0.376 nan 8.150 nan 0.000 0.460 153 E N -0.077 120.149 120.200 0.043 0.000 2.208 153 E HA -0.046 4.307 4.350 0.006 0.000 0.193 153 E C 0.262 176.884 176.600 0.037 0.000 0.988 153 E CA 0.241 56.667 56.400 0.042 0.000 0.828 153 E CB -0.232 29.506 29.700 0.063 0.000 0.763 153 E HN 0.463 nan 8.360 nan 0.000 0.478 154 I N 4.633 125.224 120.570 0.036 0.000 2.494 154 I HA -0.031 4.143 4.170 0.006 0.000 0.289 154 I C -1.030 175.090 176.117 0.006 0.000 1.106 154 I CA -1.841 59.468 61.300 0.017 0.000 1.369 154 I CB 0.093 38.091 38.000 -0.003 0.000 1.410 154 I HN -0.137 nan 8.210 nan 0.000 0.523 155 P HA -0.232 nan 4.420 nan 0.000 0.218 155 P C 0.679 177.980 177.300 0.002 0.000 1.154 155 P CA 1.753 64.855 63.100 0.004 0.000 0.872 155 P CB 0.059 31.762 31.700 0.005 0.000 0.790 156 N N -0.641 118.059 118.700 -0.000 0.000 2.270 156 N HA 0.049 4.792 4.740 0.006 0.000 0.198 156 N C 0.419 175.929 175.510 -0.000 0.000 1.117 156 N CA -0.207 52.844 53.050 0.002 0.000 0.845 156 N CB -0.475 38.014 38.487 0.003 0.000 0.980 156 N HN 0.238 nan 8.380 nan 0.000 0.486 157 I N 2.269 122.833 120.570 -0.010 0.000 2.269 157 I HA 0.008 4.181 4.170 0.006 0.000 0.293 157 I C 1.301 177.408 176.117 -0.017 0.000 1.106 157 I CA -0.519 60.767 61.300 -0.024 0.000 1.248 157 I CB 1.203 39.171 38.000 -0.053 0.000 1.444 157 I HN -0.064 nan 8.210 nan 0.000 0.497 158 V N 2.622 122.537 119.914 0.002 0.000 3.647 158 V HA 0.578 4.702 4.120 0.006 0.000 0.279 158 V C 0.724 176.828 176.094 0.016 0.000 1.314 158 V CA 0.430 62.737 62.300 0.013 0.000 1.125 158 V CB -0.373 31.471 31.823 0.035 0.000 0.907 158 V HN 0.692 nan 8.190 nan 0.000 0.434 159 G N -0.446 108.368 108.800 0.022 0.000 2.495 159 G HA2 0.642 4.606 3.960 0.006 0.000 0.294 159 G HA3 0.642 4.606 3.960 0.006 0.000 0.294 159 G C -1.962 172.954 174.900 0.027 0.000 1.397 159 G CA -0.204 44.909 45.100 0.022 0.000 0.790 159 G HN 0.487 nan 8.290 nan 0.000 0.486 160 I N -0.377 120.210 120.570 0.029 0.000 2.644 160 I HA 0.597 4.771 4.170 0.006 0.000 0.291 160 I C -0.907 175.278 176.117 0.112 0.000 1.180 160 I CA -0.925 60.405 61.300 0.051 0.000 1.040 160 I CB 2.095 40.090 38.000 -0.009 0.000 1.255 160 I HN 0.482 nan 8.210 nan 0.000 0.422 161 K N 6.119 126.604 120.400 0.142 0.000 2.253 161 K HA 0.211 4.535 4.320 0.006 0.000 0.277 161 K C -0.968 175.721 176.600 0.148 0.000 1.053 161 K CA -0.434 55.918 56.287 0.107 0.000 0.892 161 K CB 0.665 33.089 32.500 -0.128 0.000 1.102 161 K HN 0.533 nan 8.250 nan 0.000 0.469 162 D N 4.267 124.727 120.400 0.099 0.000 2.428 162 D HA 0.189 4.833 4.640 0.006 0.000 0.221 162 D C 0.046 176.402 176.300 0.093 0.000 1.123 162 D CA -0.244 53.811 54.000 0.092 0.000 0.869 162 D CB 1.377 42.197 40.800 0.034 0.000 1.032 162 D HN 0.617 nan 8.370 nan 0.000 0.506 163 A N 2.965 125.879 122.820 0.156 0.000 2.308 163 A HA 0.028 4.351 4.320 0.006 0.000 0.217 163 A C 1.903 179.523 177.584 0.060 0.000 1.216 163 A CA 0.610 52.727 52.037 0.134 0.000 0.864 163 A CB -0.379 18.793 19.000 0.287 0.000 0.902 163 A HN 0.612 nan 8.150 nan 0.000 0.499 164 T N -2.964 111.616 114.554 0.043 0.000 2.665 164 T HA 0.075 4.429 4.350 0.006 0.000 0.268 164 T C 1.828 176.519 174.700 -0.015 0.000 1.035 164 T CA 1.719 63.827 62.100 0.013 0.000 1.151 164 T CB -0.760 68.113 68.868 0.008 0.000 0.862 164 T HN 1.655 nan 8.240 nan 0.000 0.438 165 G N 1.236 110.020 108.800 -0.026 0.000 2.176 165 G HA2 -0.227 3.737 3.960 0.006 0.000 0.253 165 G HA3 -0.227 3.737 3.960 0.006 0.000 0.253 165 G C -0.128 174.743 174.900 -0.049 0.000 0.979 165 G CA 0.203 45.273 45.100 -0.050 0.000 0.641 165 G HN 0.795 nan 8.290 nan 0.000 0.530 166 D N 1.056 121.433 120.400 -0.038 0.000 2.422 166 D HA 0.477 5.120 4.640 0.006 0.000 0.227 166 D C 1.720 177.990 176.300 -0.051 0.000 1.190 166 D CA 0.121 54.098 54.000 -0.038 0.000 0.905 166 D CB 0.957 41.742 40.800 -0.025 0.000 1.034 166 D HN 0.047 nan 8.370 nan 0.000 0.507 167 V N 5.959 125.832 119.914 -0.069 0.000 2.233 167 V HA -0.164 3.960 4.120 0.006 0.000 0.247 167 V C -0.631 175.419 176.094 -0.074 0.000 1.050 167 V CA 1.500 63.746 62.300 -0.090 0.000 1.010 167 V CB -1.289 30.460 31.823 -0.124 0.000 0.637 167 V HN 0.506 nan 8.190 nan 0.000 0.444 168 P HA -0.215 nan 4.420 nan 0.000 0.216 168 P C 1.742 179.016 177.300 -0.043 0.000 1.153 168 P CA 1.788 64.858 63.100 -0.050 0.000 0.858 168 P CB -0.103 31.573 31.700 -0.040 0.000 0.789 169 R N -0.132 120.345 120.500 -0.037 0.000 2.096 169 R HA -0.058 4.286 4.340 0.006 0.000 0.235 169 R C 2.240 178.519 176.300 -0.034 0.000 1.127 169 R CA 2.173 58.256 56.100 -0.030 0.000 0.968 169 R CB -1.564 28.722 30.300 -0.022 0.000 0.861 169 R HN 0.133 nan 8.270 nan 0.000 0.440 170 G N 0.531 109.305 108.800 -0.043 0.000 2.408 170 G HA2 -0.262 3.702 3.960 0.006 0.000 0.217 170 G HA3 -0.262 3.702 3.960 0.006 0.000 0.217 170 G C 1.410 176.277 174.900 -0.055 0.000 1.150 170 G CA 0.713 45.784 45.100 -0.048 0.000 0.776 170 G HN 0.434 nan 8.290 nan 0.000 0.542 171 K N 0.538 120.902 120.400 -0.059 0.000 2.057 171 K HA 0.122 4.445 4.320 0.006 0.000 0.206 171 K C 2.765 179.337 176.600 -0.047 0.000 1.050 171 K CA 1.153 57.405 56.287 -0.058 0.000 0.935 171 K CB -0.296 32.168 32.500 -0.061 0.000 0.715 171 K HN 0.170 nan 8.250 nan 0.000 0.439 172 A N 1.457 124.253 122.820 -0.041 0.000 1.883 172 A HA -0.177 4.146 4.320 0.006 0.000 0.217 172 A C 2.054 179.619 177.584 -0.033 0.000 1.186 172 A CA 1.541 53.558 52.037 -0.033 0.000 0.624 172 A CB -0.719 18.264 19.000 -0.028 0.000 0.822 172 A HN 0.408 nan 8.150 nan 0.000 0.444 173 L N 0.011 121.213 121.223 -0.034 0.000 2.046 173 L HA -0.108 4.235 4.340 0.006 0.000 0.208 173 L C 2.207 179.051 176.870 -0.044 0.000 1.077 173 L CA 1.752 56.572 54.840 -0.035 0.000 0.747 173 L CB -0.512 41.527 42.059 -0.033 0.000 0.896 173 L HN 0.450 nan 8.230 nan 0.000 0.432 174 I N -0.404 120.135 120.570 -0.052 0.000 2.226 174 I HA -0.260 3.914 4.170 0.006 0.000 0.245 174 I C 2.010 178.097 176.117 -0.050 0.000 1.100 174 I CA 1.304 62.568 61.300 -0.060 0.000 1.374 174 I CB -0.539 37.421 38.000 -0.067 0.000 1.057 174 I HN 0.280 nan 8.210 nan 0.000 0.413 175 D N 1.216 121.591 120.400 -0.042 0.000 2.097 175 D HA -0.118 4.526 4.640 0.006 0.000 0.197 175 D C 2.290 178.571 176.300 -0.031 0.000 0.984 175 D CA 1.524 55.503 54.000 -0.035 0.000 0.826 175 D CB -0.297 40.484 40.800 -0.032 0.000 0.973 175 D HN 0.305 nan 8.370 nan 0.000 0.460 176 A N 0.613 123.415 122.820 -0.030 0.000 1.986 176 A HA -0.108 4.216 4.320 0.006 0.000 0.220 176 A C 1.558 179.127 177.584 -0.025 0.000 1.171 176 A CA 0.957 52.979 52.037 -0.025 0.000 0.640 176 A CB -0.541 18.445 19.000 -0.023 0.000 0.811 176 A HN 0.166 nan 8.150 nan 0.000 0.451 177 L N -1.680 119.524 121.223 -0.031 0.000 2.744 177 L HA 0.372 4.715 4.340 0.006 0.000 0.218 177 L C 0.749 177.599 176.870 -0.032 0.000 1.190 177 L CA -0.800 54.021 54.840 -0.032 0.000 0.869 177 L CB 0.097 42.131 42.059 -0.042 0.000 1.652 177 L HN 0.311 nan 8.230 nan 0.000 0.519 178 N N -1.466 117.214 118.700 -0.034 0.000 3.418 178 N HA 0.166 4.909 4.740 0.006 0.000 0.316 178 N C -0.123 175.364 175.510 -0.039 0.000 1.601 178 N CA -0.131 52.900 53.050 -0.032 0.000 0.805 178 N CB 1.336 39.809 38.487 -0.024 0.000 1.873 178 N HN 0.660 nan 8.380 nan 0.000 0.615 179 G N 0.919 109.698 108.800 -0.036 0.000 3.327 179 G HA2 -0.112 3.851 3.960 0.006 0.000 0.218 179 G HA3 -0.112 3.851 3.960 0.006 0.000 0.218 179 G C 1.072 175.951 174.900 -0.035 0.000 1.261 179 G CA 0.399 45.475 45.100 -0.041 0.000 1.438 179 G HN 0.374 nan 8.290 nan 0.000 0.530 180 K N -0.679 119.700 120.400 -0.034 0.000 2.097 180 K HA 0.041 4.365 4.320 0.006 0.000 0.205 180 K C 1.122 177.703 176.600 -0.032 0.000 1.050 180 K CA 0.973 57.245 56.287 -0.026 0.000 0.938 180 K CB -0.039 32.449 32.500 -0.021 0.000 0.718 180 K HN 0.654 nan 8.250 nan 0.000 0.442 181 M N -2.490 117.080 119.600 -0.050 0.000 2.471 181 M HA 0.411 4.895 4.480 0.006 0.000 0.284 181 M C -1.729 174.503 176.300 -0.113 0.000 1.203 181 M CA -0.678 54.584 55.300 -0.063 0.000 0.915 181 M CB 1.942 34.510 32.600 -0.053 0.000 1.734 181 M HN -0.142 nan 8.290 nan 0.000 0.485 182 A N 2.078 124.801 122.820 -0.161 0.000 2.366 182 A HA 0.715 5.038 4.320 0.006 0.000 0.249 182 A C -0.633 176.694 177.584 -0.428 0.000 1.084 182 A CA -0.560 51.280 52.037 -0.327 0.000 0.794 182 A CB 0.641 19.365 19.000 -0.460 0.000 1.034 182 A HN 0.804 nan 8.150 nan 0.000 0.491 183 V N 1.568 121.172 119.914 -0.516 0.000 2.487 183 V HA 0.417 4.541 4.120 0.006 0.000 0.298 183 V C -1.447 174.342 176.094 -0.508 0.000 1.028 183 V CA -0.282 61.786 62.300 -0.386 0.000 0.860 183 V CB 1.020 32.724 31.823 -0.198 0.000 0.991 183 V HN 0.726 nan 8.190 nan 0.000 0.427 184 Y N 1.848 122.125 120.300 -0.038 0.000 2.393 184 Y HA 0.540 5.094 4.550 0.006 0.000 0.341 184 Y C 0.691 176.562 175.900 -0.048 0.000 0.988 184 Y CA -0.654 57.419 58.100 -0.046 0.000 1.078 184 Y CB 2.091 40.514 38.460 -0.061 0.000 1.203 184 Y HN 0.616 nan 8.280 nan 0.000 0.453 185 S N 1.089 116.855 115.700 0.109 0.000 2.576 185 S HA 0.420 4.894 4.470 0.006 0.000 0.276 185 S C 0.933 175.549 174.600 0.028 0.000 1.339 185 S CA 0.284 58.508 58.200 0.039 0.000 1.039 185 S CB 0.393 63.599 63.200 0.011 0.000 0.902 185 S HN 0.998 nan 8.310 nan 0.000 0.516 186 G N 2.039 110.846 108.800 0.013 0.000 3.528 186 G HA2 0.201 4.164 3.960 0.006 0.000 0.266 186 G HA3 0.201 4.164 3.960 0.006 0.000 0.266 186 G C -0.488 174.413 174.900 0.002 0.000 1.004 186 G CA -0.268 44.837 45.100 0.007 0.000 0.853 186 G HN 0.699 nan 8.290 nan 0.000 0.501 187 D N 0.278 120.656 120.400 -0.035 0.000 2.438 187 D HA 0.251 4.895 4.640 0.006 0.000 0.257 187 D C 0.838 177.065 176.300 -0.122 0.000 1.148 187 D CA -0.539 53.402 54.000 -0.098 0.000 0.902 187 D CB 0.789 41.531 40.800 -0.097 0.000 1.062 187 D HN -0.159 nan 8.370 nan 0.000 0.518 188 D N 2.103 122.417 120.400 -0.143 0.000 2.191 188 D HA -0.274 4.369 4.640 0.006 0.000 0.190 188 D C 1.414 177.455 176.300 -0.432 0.000 1.007 188 D CA 1.175 54.997 54.000 -0.298 0.000 0.865 188 D CB 0.230 40.879 40.800 -0.252 0.000 0.929 188 D HN 0.713 nan 8.370 nan 0.000 0.447 189 E N -0.345 119.720 120.200 -0.225 0.000 2.130 189 E HA -0.184 4.169 4.350 0.006 0.000 0.196 189 E C 1.625 178.302 176.600 0.129 0.000 0.998 189 E CA 1.953 58.356 56.400 0.004 0.000 0.806 189 E CB 0.121 29.843 29.700 0.037 0.000 0.738 189 E HN 0.394 nan 8.360 nan 0.000 0.459 190 T N -3.206 111.354 114.554 0.010 0.000 3.023 190 T HA 0.412 4.765 4.350 0.006 0.000 0.253 190 T C 1.744 176.364 174.700 -0.133 0.000 1.038 190 T CA 0.305 62.366 62.100 -0.064 0.000 0.962 190 T CB 0.520 69.322 68.868 -0.110 0.000 1.018 190 T HN 0.212 nan 8.240 nan 0.000 0.521 191 A N 2.870 125.673 122.820 -0.028 0.000 1.927 191 A HA -0.132 4.192 4.320 0.006 0.000 0.220 191 A C 2.218 179.827 177.584 0.041 0.000 1.185 191 A CA 1.937 53.971 52.037 -0.004 0.000 0.639 191 A CB -1.527 17.480 19.000 0.011 0.000 0.820 191 A HN 0.897 nan 8.150 nan 0.000 0.451 192 W N 0.346 121.635 121.300 -0.018 0.000 2.342 192 W HA -0.167 4.495 4.660 0.003 0.000 0.297 192 W C 1.329 177.850 176.519 0.003 0.000 1.213 192 W CA 1.338 58.687 57.345 0.007 0.000 1.251 192 W CB -1.174 28.304 29.460 0.030 0.000 1.136 192 W HN 0.523 nan 8.180 nan 0.000 0.526 193 E N 0.765 120.454 120.200 -0.852 0.000 2.072 193 E HA -0.147 4.207 4.350 0.006 0.000 0.190 193 E C 2.506 178.894 176.600 -0.353 0.000 0.982 193 E CA 0.954 56.870 56.400 -0.807 0.000 0.803 193 E CB -0.449 28.657 29.700 -0.990 0.000 0.755 193 E HN 0.094 nan 8.360 nan 0.000 0.453 194 L N 0.595 121.663 121.223 -0.259 0.000 2.046 194 L HA -0.180 4.164 4.340 0.006 0.000 0.208 194 L C 2.320 179.132 176.870 -0.096 0.000 1.077 194 L CA 1.536 56.288 54.840 -0.148 0.000 0.747 194 L CB -0.300 41.696 42.059 -0.105 0.000 0.896 194 L HN 0.323 nan 8.230 nan 0.000 0.432 195 M N -1.014 118.551 119.600 -0.059 0.000 2.175 195 M HA -0.226 4.258 4.480 0.006 0.000 0.264 195 M C 2.195 178.487 176.300 -0.015 0.000 1.063 195 M CA 1.358 56.650 55.300 -0.013 0.000 1.119 195 M CB -0.188 32.436 32.600 0.041 0.000 1.377 195 M HN 0.232 nan 8.290 nan 0.000 0.415 196 L N -0.123 121.084 121.223 -0.027 0.000 2.191 196 L HA -0.165 4.179 4.340 0.006 0.000 0.212 196 L C 1.910 178.754 176.870 -0.042 0.000 1.103 196 L CA 0.890 55.720 54.840 -0.016 0.000 0.769 196 L CB -0.373 41.672 42.059 -0.023 0.000 0.908 196 L HN 0.342 nan 8.230 nan 0.000 0.438 197 L N -1.126 120.053 121.223 -0.073 0.000 2.591 197 L HA 0.150 4.494 4.340 0.006 0.000 0.228 197 L C 1.443 178.277 176.870 -0.059 0.000 1.133 197 L CA 0.650 55.447 54.840 -0.071 0.000 0.880 197 L CB 0.054 42.057 42.059 -0.094 0.000 1.033 197 L HN 0.432 nan 8.230 nan 0.000 0.450 198 G N -0.884 107.885 108.800 -0.052 0.000 2.545 198 G HA2 -0.180 3.784 3.960 0.006 0.000 0.195 198 G HA3 -0.180 3.784 3.960 0.006 0.000 0.195 198 G C 0.505 175.363 174.900 -0.069 0.000 1.009 198 G CA -0.261 44.807 45.100 -0.054 0.000 0.703 198 G HN 0.358 nan 8.290 nan 0.000 0.479 199 A N 0.855 123.630 122.820 -0.075 0.000 2.586 199 A HA 0.394 4.718 4.320 0.006 0.000 0.231 199 A C 0.905 178.442 177.584 -0.077 0.000 1.055 199 A CA 1.264 53.244 52.037 -0.096 0.000 0.756 199 A CB 0.114 19.076 19.000 -0.064 0.000 0.988 199 A HN 0.320 nan 8.150 nan 0.000 0.509 200 D N 0.872 121.187 120.400 -0.142 0.000 2.328 200 D HA 0.336 4.980 4.640 0.006 0.000 0.221 200 D C 0.786 177.176 176.300 0.149 0.000 1.072 200 D CA 1.388 55.354 54.000 -0.055 0.000 0.850 200 D CB 0.284 40.980 40.800 -0.173 0.000 0.922 200 D HN 0.888 nan 8.370 nan 0.000 0.516 201 G N 0.828 109.749 108.800 0.202 0.000 2.341 201 G HA2 0.112 4.075 3.960 0.006 0.000 0.293 201 G HA3 0.112 4.075 3.960 0.006 0.000 0.293 201 G C -1.935 173.092 174.900 0.211 0.000 1.298 201 G CA -0.914 44.328 45.100 0.236 0.000 0.868 201 G HN 0.053 nan 8.290 nan 0.000 0.540 202 N N -0.511 118.253 118.700 0.105 0.000 2.480 202 N HA 0.494 5.238 4.740 0.006 0.000 0.289 202 N C -0.730 174.769 175.510 -0.018 0.000 1.073 202 N CA -0.701 52.383 53.050 0.056 0.000 0.885 202 N CB 1.298 39.811 38.487 0.043 0.000 1.421 202 N HN 0.538 nan 8.380 nan 0.000 0.503 203 I N 2.092 122.630 120.570 -0.053 0.000 2.293 203 I HA 0.099 4.273 4.170 0.006 0.000 0.299 203 I C 0.612 176.693 176.117 -0.060 0.000 1.153 203 I CA -0.116 61.113 61.300 -0.119 0.000 1.302 203 I CB 0.105 37.987 38.000 -0.197 0.000 1.460 203 I HN 0.436 nan 8.210 nan 0.000 0.552 204 S N 4.135 119.815 115.700 -0.033 0.000 2.586 204 S HA 0.348 4.821 4.470 0.006 0.000 0.274 204 S C 0.936 175.567 174.600 0.051 0.000 1.281 204 S CA -0.675 57.539 58.200 0.022 0.000 1.035 204 S CB 1.665 64.887 63.200 0.038 0.000 0.962 204 S HN 0.368 nan 8.310 nan 0.000 0.512 205 V N 3.964 123.951 119.914 0.122 0.000 2.581 205 V HA -0.021 4.103 4.120 0.006 0.000 0.240 205 V C 2.417 178.584 176.094 0.122 0.000 1.054 205 V CA 1.685 64.058 62.300 0.121 0.000 1.076 205 V CB -0.926 31.008 31.823 0.184 0.000 0.748 205 V HN 0.962 nan 8.190 nan 0.000 0.474 206 T N 1.142 115.808 114.554 0.188 0.000 2.803 206 T HA -0.196 4.157 4.350 0.006 0.000 0.269 206 T C 1.982 176.780 174.700 0.163 0.000 1.052 206 T CA 1.513 63.738 62.100 0.209 0.000 1.136 206 T CB -0.434 68.647 68.868 0.356 0.000 0.864 206 T HN 0.522 nan 8.240 nan 0.000 0.467 207 A N 2.252 125.155 122.820 0.137 0.000 2.076 207 A HA -0.168 4.156 4.320 0.006 0.000 0.220 207 A C 2.204 179.930 177.584 0.238 0.000 1.160 207 A CA 1.205 53.320 52.037 0.131 0.000 0.653 207 A CB -0.569 18.471 19.000 0.066 0.000 0.801 207 A HN 0.473 nan 8.150 nan 0.000 0.455 208 N N -0.121 118.712 118.700 0.220 0.000 2.364 208 N HA -0.107 4.636 4.740 0.006 0.000 0.183 208 N C 1.504 177.211 175.510 0.329 0.000 1.022 208 N CA 1.845 55.082 53.050 0.312 0.000 0.883 208 N CB -0.134 38.466 38.487 0.188 0.000 0.965 208 N HN 0.861 nan 8.380 nan 0.000 0.438 209 I N -4.483 116.228 120.570 0.235 0.000 4.403 209 I HA 0.428 4.601 4.170 0.006 0.000 0.331 209 I C 0.455 176.697 176.117 0.209 0.000 1.327 209 I CA -0.197 61.250 61.300 0.245 0.000 1.175 209 I CB 0.755 38.843 38.000 0.146 0.000 1.165 209 I HN -0.202 nan 8.210 nan 0.000 0.413 210 A N 2.565 125.460 122.820 0.125 0.000 3.355 210 A HA 0.537 4.860 4.320 0.006 0.000 0.290 210 A C -1.842 175.737 177.584 -0.009 0.000 0.973 210 A CA -0.901 51.172 52.037 0.061 0.000 0.933 210 A CB -0.256 18.779 19.000 0.059 0.000 1.138 210 A HN 0.130 nan 8.150 nan 0.000 0.490 211 P HA -0.257 nan 4.420 nan 0.000 0.215 211 P C 1.493 178.714 177.300 -0.132 0.000 1.157 211 P CA 1.585 64.582 63.100 -0.172 0.000 0.868 211 P CB 0.181 31.584 31.700 -0.495 0.000 0.788 212 K N 0.547 120.849 120.400 -0.162 0.000 2.026 212 K HA -0.097 4.227 4.320 0.006 0.000 0.208 212 K C 2.259 178.834 176.600 -0.042 0.000 1.048 212 K CA 1.736 57.965 56.287 -0.096 0.000 0.929 212 K CB -1.004 31.447 32.500 -0.083 0.000 0.713 212 K HN -0.062 nan 8.250 nan 0.000 0.439 213 A N 1.242 124.048 122.820 -0.024 0.000 1.940 213 A HA -0.132 4.192 4.320 0.006 0.000 0.219 213 A C 2.241 179.834 177.584 0.015 0.000 1.176 213 A CA 1.647 53.682 52.037 -0.003 0.000 0.631 213 A CB -0.475 18.526 19.000 0.002 0.000 0.814 213 A HN 0.414 nan 8.150 nan 0.000 0.446 214 M N -0.678 118.937 119.600 0.026 0.000 2.254 214 M HA -0.022 4.462 4.480 0.006 0.000 0.265 214 M C 2.341 178.661 176.300 0.033 0.000 1.066 214 M CA 1.221 56.553 55.300 0.053 0.000 1.123 214 M CB -1.100 31.542 32.600 0.070 0.000 1.388 214 M HN 0.446 nan 8.290 nan 0.000 0.425 215 S N 0.705 116.408 115.700 0.005 0.000 2.353 215 S HA -0.173 4.301 4.470 0.006 0.000 0.222 215 S C 1.647 176.253 174.600 0.011 0.000 1.035 215 S CA 1.456 59.655 58.200 -0.001 0.000 1.025 215 S CB -0.149 63.037 63.200 -0.023 0.000 0.902 215 S HN 0.507 nan 8.310 nan 0.000 0.440 216 E N 0.297 120.500 120.200 0.006 0.000 2.118 216 E HA -0.128 4.226 4.350 0.006 0.000 0.195 216 E C 2.081 178.696 176.600 0.025 0.000 0.992 216 E CA 1.307 57.713 56.400 0.010 0.000 0.804 216 E CB -0.252 29.449 29.700 0.001 0.000 0.741 216 E HN 0.331 nan 8.360 nan 0.000 0.458 217 V N 0.982 120.918 119.914 0.037 0.000 2.358 217 V HA -0.270 3.854 4.120 0.006 0.000 0.246 217 V C 2.470 178.612 176.094 0.080 0.000 1.047 217 V CA 1.519 63.855 62.300 0.060 0.000 1.035 217 V CB -0.433 31.439 31.823 0.083 0.000 0.658 217 V HN 0.445 nan 8.190 nan 0.000 0.452 218 C N 0.244 119.586 119.300 0.070 0.000 2.453 218 C HA -0.016 4.448 4.460 0.006 0.000 0.277 218 C C 3.114 178.139 174.990 0.057 0.000 1.262 218 C CA 0.597 59.657 59.018 0.070 0.000 1.718 218 C CB -1.325 26.449 27.740 0.057 0.000 2.031 218 C HN 0.619 nan 8.230 nan 0.000 0.480 219 A N 0.494 123.339 122.820 0.042 0.000 1.865 219 A HA -0.147 4.177 4.320 0.006 0.000 0.217 219 A C 2.315 179.922 177.584 0.038 0.000 1.191 219 A CA 2.348 54.405 52.037 0.033 0.000 0.623 219 A CB -0.941 18.072 19.000 0.022 0.000 0.826 219 A HN 0.355 nan 8.150 nan 0.000 0.444 220 V N -0.331 119.609 119.914 0.042 0.000 2.407 220 V HA -0.237 3.887 4.120 0.006 0.000 0.248 220 V C 3.014 179.147 176.094 0.065 0.000 1.055 220 V CA 2.011 64.340 62.300 0.047 0.000 1.049 220 V CB -1.065 30.784 31.823 0.043 0.000 0.662 220 V HN 0.641 nan 8.190 nan 0.000 0.455 221 A N -0.311 122.561 122.820 0.087 0.000 1.929 221 A HA -0.083 4.241 4.320 0.006 0.000 0.216 221 A C 2.122 179.746 177.584 0.068 0.000 1.176 221 A CA 1.460 53.561 52.037 0.107 0.000 0.628 221 A CB -0.453 18.638 19.000 0.153 0.000 0.816 221 A HN 0.510 nan 8.150 nan 0.000 0.444 222 I N -0.123 120.480 120.570 0.054 0.000 2.394 222 I HA -0.223 3.951 4.170 0.006 0.000 0.251 222 I C 2.665 178.799 176.117 0.028 0.000 1.136 222 I CA 0.965 62.286 61.300 0.035 0.000 1.425 222 I CB -0.194 37.827 38.000 0.035 0.000 1.079 222 I HN 0.331 nan 8.210 nan 0.000 0.425 223 A N -0.027 122.812 122.820 0.032 0.000 2.209 223 A HA -0.084 4.240 4.320 0.006 0.000 0.212 223 A C 1.168 178.769 177.584 0.028 0.000 1.158 223 A CA 0.488 52.541 52.037 0.026 0.000 0.742 223 A CB -0.072 18.944 19.000 0.026 0.000 0.790 223 A HN 0.374 nan 8.150 nan 0.000 0.472 224 K N -0.380 120.042 120.400 0.036 0.000 3.338 224 K HA -0.143 4.181 4.320 0.006 0.000 0.292 224 K C -0.605 176.023 176.600 0.047 0.000 1.268 224 K CA 0.950 57.259 56.287 0.038 0.000 0.853 224 K CB -2.092 30.422 32.500 0.022 0.000 1.342 224 K HN 0.617 nan 8.250 nan 0.000 0.501 225 D N 1.639 122.073 120.400 0.056 0.000 2.522 225 D HA 0.089 4.733 4.640 0.006 0.000 0.218 225 D C 1.285 177.636 176.300 0.084 0.000 1.149 225 D CA 0.021 54.054 54.000 0.056 0.000 0.981 225 D CB 0.630 41.456 40.800 0.044 0.000 1.041 225 D HN 0.315 nan 8.370 nan 0.000 0.518 226 E N 2.512 122.769 120.200 0.095 0.000 2.058 226 E HA -0.324 4.030 4.350 0.006 0.000 0.194 226 E C 1.515 178.197 176.600 0.136 0.000 0.997 226 E CA 1.601 58.090 56.400 0.149 0.000 0.801 226 E CB -0.029 29.745 29.700 0.124 0.000 0.746 226 E HN 0.336 nan 8.360 nan 0.000 0.450 227 Q N 0.369 120.217 119.800 0.080 0.000 2.002 227 Q HA -0.196 4.148 4.340 0.006 0.000 0.204 227 Q C 2.326 178.339 176.000 0.022 0.000 0.988 227 Q CA 2.423 58.255 55.803 0.048 0.000 0.843 227 Q CB -0.312 28.445 28.738 0.032 0.000 0.908 227 Q HN 0.501 nan 8.270 nan 0.000 0.420 228 Q N -1.324 118.490 119.800 0.023 0.000 2.224 228 Q HA -0.106 4.238 4.340 0.006 0.000 0.203 228 Q C 1.846 177.842 176.000 -0.007 0.000 0.970 228 Q CA 1.005 56.811 55.803 0.004 0.000 0.865 228 Q CB -0.115 28.631 28.738 0.012 0.000 0.922 228 Q HN 0.498 nan 8.270 nan 0.000 0.445 229 A N 1.145 123.988 122.820 0.038 0.000 1.873 229 A HA -0.213 4.111 4.320 0.006 0.000 0.215 229 A C 1.963 179.460 177.584 -0.145 0.000 1.186 229 A CA 1.571 53.642 52.037 0.057 0.000 0.616 229 A CB -0.391 18.752 19.000 0.238 0.000 0.823 229 A HN 0.214 nan 8.150 nan 0.000 0.442 230 K N -1.107 119.168 120.400 -0.209 0.000 2.097 230 K HA -0.123 4.201 4.320 0.006 0.000 0.206 230 K C 2.020 178.391 176.600 -0.382 0.000 1.049 230 K CA 1.789 57.736 56.287 -0.567 0.000 0.933 230 K CB -0.238 32.105 32.500 -0.261 0.000 0.717 230 K HN 0.449 nan 8.250 nan 0.000 0.442 231 T N 1.435 115.874 114.554 -0.192 0.000 2.812 231 T HA -0.024 4.330 4.350 0.006 0.000 0.264 231 T C 1.720 176.341 174.700 -0.131 0.000 1.042 231 T CA 0.908 62.926 62.100 -0.137 0.000 1.140 231 T CB -0.015 68.808 68.868 -0.075 0.000 0.870 231 T HN 0.137 nan 8.240 nan 0.000 0.445 232 L N 1.195 122.352 121.223 -0.111 0.000 2.093 232 L HA -0.079 4.265 4.340 0.006 0.000 0.208 232 L C 2.562 179.366 176.870 -0.110 0.000 1.085 232 L CA 1.259 56.050 54.840 -0.082 0.000 0.755 232 L CB -0.542 41.491 42.059 -0.042 0.000 0.904 232 L HN 0.298 nan 8.230 nan 0.000 0.435 233 N N 0.231 118.821 118.700 -0.183 0.000 2.188 233 N HA -0.195 4.548 4.740 0.006 0.000 0.184 233 N C 1.672 177.041 175.510 -0.234 0.000 1.018 233 N CA 1.112 54.036 53.050 -0.210 0.000 0.858 233 N CB -0.027 38.185 38.487 -0.458 0.000 0.989 233 N HN 0.112 nan 8.380 nan 0.000 0.426 234 N N 0.645 119.183 118.700 -0.270 0.000 2.149 234 N HA -0.116 4.628 4.740 0.006 0.000 0.188 234 N C 1.010 176.435 175.510 -0.141 0.000 1.019 234 N CA 0.891 53.820 53.050 -0.201 0.000 0.857 234 N CB -0.111 38.269 38.487 -0.178 0.000 0.997 234 N HN 0.419 nan 8.380 nan 0.000 0.426 235 K N 0.438 120.765 120.400 -0.122 0.000 2.442 235 K HA -0.025 4.299 4.320 0.006 0.000 0.198 235 K C 1.286 177.823 176.600 -0.106 0.000 1.042 235 K CA 0.705 56.938 56.287 -0.091 0.000 0.958 235 K CB 0.082 32.541 32.500 -0.068 0.000 0.766 235 K HN 0.448 nan 8.250 nan 0.000 0.474 236 I N -5.327 115.148 120.570 -0.159 0.000 3.994 236 I HA 0.310 4.484 4.170 0.006 0.000 0.323 236 I C 1.361 177.201 176.117 -0.461 0.000 1.501 236 I CA -0.268 60.890 61.300 -0.237 0.000 1.112 236 I CB 0.592 38.468 38.000 -0.206 0.000 1.254 236 I HN -0.232 nan 8.210 nan 0.000 0.495 237 A N 2.243 124.879 122.820 -0.306 0.000 1.858 237 A HA -0.195 4.129 4.320 0.006 0.000 0.216 237 A C 1.967 179.459 177.584 -0.153 0.000 1.190 237 A CA 2.274 54.174 52.037 -0.229 0.000 0.617 237 A CB -0.760 18.193 19.000 -0.078 0.000 0.827 237 A HN 0.518 nan 8.150 nan 0.000 0.443 238 N N -0.078 118.568 118.700 -0.090 0.000 2.091 238 N HA -0.172 4.571 4.740 0.006 0.000 0.193 238 N C 1.418 176.925 175.510 -0.005 0.000 1.021 238 N CA 1.484 54.522 53.050 -0.021 0.000 0.862 238 N CB -0.592 37.886 38.487 -0.014 0.000 1.018 238 N HN 0.312 nan 8.380 nan 0.000 0.429 239 L N 1.016 122.194 121.223 -0.076 0.000 1.990 239 L HA -0.208 4.135 4.340 0.006 0.000 0.213 239 L C 2.137 179.083 176.870 0.127 0.000 1.072 239 L CA 1.699 56.531 54.840 -0.015 0.000 0.755 239 L CB -1.307 40.711 42.059 -0.069 0.000 0.889 239 L HN 0.381 nan 8.230 nan 0.000 0.432 240 H N -1.305 117.854 119.070 0.148 0.000 2.390 240 H HA -0.182 4.377 4.556 0.005 0.000 0.298 240 H C 2.145 177.646 175.328 0.289 0.000 1.106 240 H CA 1.623 57.808 56.048 0.229 0.000 1.297 240 H CB -0.638 29.218 29.762 0.158 0.000 1.375 240 H HN 0.424 nan 8.280 nan 0.000 0.509 241 N N 0.562 119.442 118.700 0.300 0.000 2.135 241 N HA -0.096 4.648 4.740 0.006 0.000 0.186 241 N C 1.772 177.416 175.510 0.224 0.000 1.027 241 N CA 0.710 53.894 53.050 0.223 0.000 0.849 241 N CB -0.239 38.329 38.487 0.135 0.000 1.002 241 N HN 0.226 nan 8.380 nan 0.000 0.425 242 I N 0.449 121.113 120.570 0.157 0.000 3.251 242 I HA 0.023 4.197 4.170 0.006 0.000 0.277 242 I C 0.862 177.005 176.117 0.044 0.000 1.268 242 I CA 0.428 61.781 61.300 0.088 0.000 1.449 242 I CB -0.125 37.914 38.000 0.064 0.000 1.083 242 I HN 0.272 nan 8.210 nan 0.000 0.464 243 L N -0.290 120.975 121.223 0.071 0.000 2.610 243 L HA -0.046 4.297 4.340 0.006 0.000 0.232 243 L C 0.709 177.267 176.870 -0.520 0.000 1.149 243 L CA 0.569 55.310 54.840 -0.165 0.000 0.872 243 L CB -0.206 41.751 42.059 -0.170 0.000 0.992 243 L HN 0.136 nan 8.230 nan 0.000 0.447 244 F N -2.535 117.409 119.950 -0.010 0.000 2.772 244 F HA 0.070 4.600 4.527 0.006 0.000 0.316 244 F C 2.058 177.800 175.800 -0.097 0.000 1.114 244 F CA -0.533 57.449 58.000 -0.030 0.000 1.191 244 F CB -0.392 38.611 39.000 0.005 0.000 1.065 244 F HN 0.127 nan 8.300 nan 0.000 0.534 245 C N -0.994 118.252 119.300 -0.091 0.000 2.409 245 C HA -0.031 4.432 4.460 0.006 0.000 0.284 245 C C 0.913 175.675 174.990 -0.380 0.000 1.354 245 C CA 0.458 59.301 59.018 -0.293 0.000 1.787 245 C CB -1.057 26.341 27.740 -0.570 0.000 1.900 245 C HN 0.403 nan 8.230 nan 0.000 0.520 246 E N -0.095 119.943 120.200 -0.270 0.000 2.416 246 E HA 0.366 4.720 4.350 0.006 0.000 0.273 246 E C -0.827 175.729 176.600 -0.073 0.000 0.935 246 E CA -0.502 55.798 56.400 -0.165 0.000 0.784 246 E CB 2.129 31.722 29.700 -0.177 0.000 1.301 246 E HN 0.138 nan 8.360 nan 0.000 0.454 247 S N 1.602 117.289 115.700 -0.022 0.000 2.575 247 S HA -0.058 4.416 4.470 0.006 0.000 0.295 247 S C 0.177 174.757 174.600 -0.033 0.000 1.267 247 S CA 0.165 58.374 58.200 0.014 0.000 1.074 247 S CB -0.125 63.087 63.200 0.020 0.000 0.829 247 S HN 0.441 nan 8.310 nan 0.000 0.497 248 N N 3.665 122.344 118.700 -0.036 0.000 2.454 248 N HA 0.082 4.825 4.740 0.006 0.000 0.254 248 N C -1.379 174.114 175.510 -0.028 0.000 1.228 248 N CA -1.313 51.658 53.050 -0.133 0.000 0.900 248 N CB 0.556 38.963 38.487 -0.134 0.000 1.089 248 N HN 0.255 nan 8.380 nan 0.000 0.449 249 P HA 0.099 nan 4.420 nan 0.000 0.256 249 P C 0.984 178.255 177.300 -0.048 0.000 1.384 249 P CA 0.227 63.290 63.100 -0.062 0.000 0.879 249 P CB 0.078 31.764 31.700 -0.024 0.000 1.403 250 I N 1.277 121.819 120.570 -0.046 0.000 2.118 250 I HA -0.191 3.983 4.170 0.006 0.000 0.241 250 I C -0.521 175.600 176.117 0.007 0.000 1.070 250 I CA 1.971 63.262 61.300 -0.015 0.000 1.327 250 I CB -1.951 36.028 38.000 -0.034 0.000 1.034 250 I HN 0.068 nan 8.210 nan 0.000 0.405 251 P HA -0.127 nan 4.420 nan 0.000 0.216 251 P C 1.991 179.308 177.300 0.029 0.000 1.153 251 P CA 1.007 64.095 63.100 -0.020 0.000 0.844 251 P CB 0.046 31.666 31.700 -0.135 0.000 0.787 252 V N 0.271 120.155 119.914 -0.050 0.000 2.407 252 V HA -0.242 3.882 4.120 0.006 0.000 0.248 252 V C 1.996 178.117 176.094 0.045 0.000 1.055 252 V CA 1.931 64.223 62.300 -0.014 0.000 1.049 252 V CB -0.832 30.959 31.823 -0.052 0.000 0.662 252 V HN 0.062 nan 8.190 nan 0.000 0.455 253 K N -1.182 119.255 120.400 0.062 0.000 2.211 253 K HA -0.182 4.141 4.320 0.006 0.000 0.203 253 K C 1.989 178.668 176.600 0.130 0.000 1.050 253 K CA 1.704 58.039 56.287 0.080 0.000 0.945 253 K CB -0.235 32.311 32.500 0.076 0.000 0.732 253 K HN 0.715 nan 8.250 nan 0.000 0.451 254 W N 1.130 122.435 121.300 0.008 0.000 2.443 254 W HA -0.060 4.603 4.660 0.005 0.000 0.296 254 W C 1.987 178.549 176.519 0.073 0.000 1.202 254 W CA 1.161 58.535 57.345 0.048 0.000 1.312 254 W CB 0.034 29.514 29.460 0.032 0.000 1.120 254 W HN 0.059 nan 8.180 nan 0.000 0.536 255 A N 0.790 123.686 122.820 0.126 0.000 1.892 255 A HA -0.262 4.062 4.320 0.006 0.000 0.218 255 A C 1.849 179.400 177.584 -0.054 0.000 1.188 255 A CA 1.774 53.835 52.037 0.040 0.000 0.631 255 A CB -1.166 17.870 19.000 0.059 0.000 0.822 255 A HN 0.242 nan 8.150 nan 0.000 0.447 256 L N -0.869 120.330 121.223 -0.039 0.000 2.046 256 L HA -0.156 4.188 4.340 0.006 0.000 0.208 256 L C 2.370 179.141 176.870 -0.165 0.000 1.077 256 L CA 2.521 57.315 54.840 -0.078 0.000 0.747 256 L CB -1.321 40.722 42.059 -0.027 0.000 0.896 256 L HN 0.706 nan 8.230 nan 0.000 0.432 257 H N 0.070 118.944 119.070 -0.327 0.000 2.352 257 H HA -0.133 4.426 4.556 0.006 0.000 0.299 257 H C 1.821 176.877 175.328 -0.453 0.000 1.097 257 H CA 1.858 57.626 56.048 -0.467 0.000 1.311 257 H CB 0.078 29.353 29.762 -0.813 0.000 1.377 257 H HN 0.435 nan 8.280 nan 0.000 0.504 258 E N -0.572 119.331 120.200 -0.495 0.000 2.515 258 E HA -0.083 4.271 4.350 0.006 0.000 0.201 258 E C 0.687 177.118 176.600 -0.281 0.000 1.071 258 E CA 0.466 56.637 56.400 -0.382 0.000 0.880 258 E CB 0.079 29.662 29.700 -0.196 0.000 0.828 258 E HN 0.631 nan 8.360 nan 0.000 0.540 259 M N -1.314 118.111 119.600 -0.291 0.000 2.416 259 M HA 0.194 4.678 4.480 0.006 0.000 0.337 259 M C 1.005 177.135 176.300 -0.284 0.000 1.074 259 M CA 0.013 55.168 55.300 -0.242 0.000 0.968 259 M CB 1.425 33.902 32.600 -0.205 0.000 1.472 259 M HN 0.154 nan 8.290 nan 0.000 0.539 260 G N 1.179 109.772 108.800 -0.344 0.000 2.186 260 G HA2 -0.284 3.680 3.960 0.006 0.000 0.266 260 G HA3 -0.284 3.680 3.960 0.006 0.000 0.266 260 G C 0.733 175.479 174.900 -0.258 0.000 0.982 260 G CA 0.714 45.627 45.100 -0.312 0.000 0.670 260 G HN 0.499 nan 8.290 nan 0.000 0.533 261 L N -0.512 120.551 121.223 -0.267 0.000 2.162 261 L HA 0.334 4.677 4.340 0.006 0.000 0.205 261 L C 1.855 178.631 176.870 -0.156 0.000 1.086 261 L CA 1.407 56.096 54.840 -0.252 0.000 0.778 261 L CB -0.353 41.507 42.059 -0.332 0.000 0.928 261 L HN 0.633 nan 8.230 nan 0.000 0.446 262 I N -5.442 115.057 120.570 -0.118 0.000 3.206 262 I HA 0.496 4.670 4.170 0.006 0.000 0.313 262 I C -0.895 175.234 176.117 0.020 0.000 1.103 262 I CA -0.965 60.301 61.300 -0.056 0.000 0.985 262 I CB 2.028 40.003 38.000 -0.043 0.000 1.240 262 I HN -0.267 nan 8.210 nan 0.000 0.464 263 D N 0.914 121.317 120.400 0.005 0.000 2.332 263 D HA 0.180 4.823 4.640 0.006 0.000 0.252 263 D C 1.002 177.227 176.300 -0.126 0.000 1.050 263 D CA 0.123 54.127 54.000 0.007 0.000 0.970 263 D CB 2.255 43.040 40.800 -0.025 0.000 1.141 263 D HN 0.812 nan 8.370 nan 0.000 0.485 264 T N -1.251 113.121 114.554 -0.302 0.000 3.025 264 T HA 0.004 4.358 4.350 0.006 0.000 0.270 264 T C 1.167 175.851 174.700 -0.027 0.000 1.126 264 T CA 0.204 62.169 62.100 -0.224 0.000 1.105 264 T CB -0.494 68.288 68.868 -0.143 0.000 0.884 264 T HN 0.407 nan 8.240 nan 0.000 0.522 265 G N 1.104 109.877 108.800 -0.045 0.000 2.287 265 G HA2 0.393 4.357 3.960 0.006 0.000 0.235 265 G HA3 0.393 4.357 3.960 0.006 0.000 0.235 265 G C -0.590 174.302 174.900 -0.012 0.000 1.258 265 G CA -0.231 44.852 45.100 -0.028 0.000 0.884 265 G HN 0.772 nan 8.290 nan 0.000 0.518 266 I N 1.028 121.593 120.570 -0.009 0.000 2.739 266 I HA 0.266 4.439 4.170 0.006 0.000 0.287 266 I C -0.594 175.516 176.117 -0.012 0.000 1.558 266 I CA -0.911 60.386 61.300 -0.005 0.000 1.050 266 I CB 1.289 39.300 38.000 0.019 0.000 1.432 266 I HN 0.579 nan 8.210 nan 0.000 0.432 267 R N 6.875 127.364 120.500 -0.017 0.000 2.357 267 R HA 0.556 4.900 4.340 0.006 0.000 0.296 267 R C -0.684 175.606 176.300 -0.016 0.000 1.052 267 R CA -0.728 55.362 56.100 -0.017 0.000 0.988 267 R CB 1.099 31.389 30.300 -0.017 0.000 1.025 267 R HN 0.515 nan 8.270 nan 0.000 0.469 268 L N 4.564 125.777 121.223 -0.016 0.000 2.499 268 L HA 0.020 4.364 4.340 0.006 0.000 0.281 268 L C -0.556 176.302 176.870 -0.020 0.000 1.234 268 L CA -0.987 53.842 54.840 -0.018 0.000 0.839 268 L CB 0.357 42.406 42.059 -0.017 0.000 1.104 268 L HN 0.529 nan 8.230 nan 0.000 0.500 269 P HA -0.100 nan 4.420 nan 0.000 0.229 269 P C 0.200 177.486 177.300 -0.023 0.000 1.150 269 P CA 0.882 63.968 63.100 -0.025 0.000 0.765 269 P CB 0.158 31.840 31.700 -0.031 0.000 0.783 270 L N 0.320 121.530 121.223 -0.021 0.000 2.436 270 L HA 0.277 4.621 4.340 0.006 0.000 0.265 270 L C 1.022 177.880 176.870 -0.019 0.000 1.168 270 L CA -0.128 54.700 54.840 -0.019 0.000 0.815 270 L CB 0.813 42.862 42.059 -0.016 0.000 1.109 270 L HN 0.004 nan 8.230 nan 0.000 0.462 271 T N -0.856 113.684 114.554 -0.023 0.000 2.906 271 T HA 0.543 4.897 4.350 0.006 0.000 0.295 271 T C -2.788 171.884 174.700 -0.046 0.000 1.075 271 T CA -2.241 59.839 62.100 -0.033 0.000 1.005 271 T CB 1.789 70.632 68.868 -0.041 0.000 1.136 271 T HN 0.194 nan 8.240 nan 0.000 0.498 272 P HA 0.210 nan 4.420 nan 0.000 0.267 272 P C -0.007 177.133 177.300 -0.267 0.000 1.205 272 P CA -0.675 62.347 63.100 -0.129 0.000 0.765 272 P CB 0.135 31.729 31.700 -0.176 0.000 0.828 273 L N 3.204 124.251 121.223 -0.293 0.000 2.693 273 L HA 0.011 4.354 4.340 0.006 0.000 0.292 273 L C 0.257 176.908 176.870 -0.365 0.000 1.243 273 L CA 0.204 54.873 54.840 -0.286 0.000 0.903 273 L CB -0.707 41.176 42.059 -0.294 0.000 1.160 273 L HN 0.514 nan 8.230 nan 0.000 0.496 274 A N 4.059 126.813 122.820 -0.111 0.000 2.511 274 A HA 0.190 4.514 4.320 0.006 0.000 0.242 274 A C 1.214 178.673 177.584 -0.208 0.000 1.069 274 A CA 0.326 52.285 52.037 -0.130 0.000 0.763 274 A CB 0.101 19.083 19.000 -0.031 0.000 1.001 274 A HN 0.971 nan 8.150 nan 0.000 0.498 275 E N 1.770 121.829 120.200 -0.235 0.000 2.095 275 E HA -0.354 4.000 4.350 0.006 0.000 0.212 275 E C 1.851 178.342 176.600 -0.181 0.000 1.044 275 E CA 2.642 58.923 56.400 -0.198 0.000 0.857 275 E CB -0.465 29.148 29.700 -0.144 0.000 0.764 275 E HN 0.817 nan 8.360 nan 0.000 0.462 276 Q N -1.314 118.333 119.800 -0.256 0.000 2.268 276 Q HA -0.264 4.079 4.340 0.006 0.000 0.213 276 Q C 1.519 177.297 176.000 -0.369 0.000 0.995 276 Q CA 2.135 57.722 55.803 -0.360 0.000 0.901 276 Q CB -0.320 28.085 28.738 -0.556 0.000 0.921 276 Q HN 0.567 nan 8.270 nan 0.000 0.421 277 Y N -0.532 119.728 120.300 -0.066 0.000 2.510 277 Y HA 0.162 4.716 4.550 0.006 0.000 0.273 277 Y C 2.153 178.050 175.900 -0.006 0.000 1.119 277 Y CA 0.283 58.361 58.100 -0.035 0.000 1.286 277 Y CB 0.148 38.581 38.460 -0.045 0.000 1.061 277 Y HN 0.071 nan 8.280 nan 0.000 0.542 278 R N 0.262 120.818 120.500 0.093 0.000 2.096 278 R HA -0.176 4.168 4.340 0.006 0.000 0.240 278 R C 1.890 178.294 176.300 0.172 0.000 1.139 278 R CA 1.636 57.831 56.100 0.157 0.000 0.952 278 R CB -0.251 30.122 30.300 0.122 0.000 0.854 278 R HN 0.264 nan 8.270 nan 0.000 0.436 279 E N 0.011 120.275 120.200 0.107 0.000 2.047 279 E HA -0.085 4.268 4.350 0.006 0.000 0.191 279 E C -0.639 176.015 176.600 0.090 0.000 0.987 279 E CA 1.134 57.587 56.400 0.088 0.000 0.799 279 E CB -1.120 28.612 29.700 0.053 0.000 0.752 279 E HN 0.202 nan 8.360 nan 0.000 0.449 280 P HA -0.150 nan 4.420 nan 0.000 0.218 280 P C 1.524 178.885 177.300 0.103 0.000 1.146 280 P CA 0.855 64.013 63.100 0.098 0.000 0.813 280 P CB 0.022 31.800 31.700 0.130 0.000 0.778 281 L N -0.952 120.349 121.223 0.130 0.000 2.068 281 L HA 0.041 4.385 4.340 0.006 0.000 0.204 281 L C 2.419 179.350 176.870 0.102 0.000 1.076 281 L CA 1.652 56.568 54.840 0.128 0.000 0.753 281 L CB -0.895 41.278 42.059 0.188 0.000 0.910 281 L HN -0.285 nan 8.230 nan 0.000 0.439 282 R N -0.205 120.361 120.500 0.110 0.000 2.094 282 R HA -0.210 4.133 4.340 0.006 0.000 0.239 282 R C 2.179 178.508 176.300 0.048 0.000 1.137 282 R CA 2.318 58.461 56.100 0.072 0.000 0.943 282 R CB -0.448 29.895 30.300 0.073 0.000 0.850 282 R HN 0.567 nan 8.270 nan 0.000 0.433 283 N N -0.549 118.182 118.700 0.051 0.000 2.094 283 N HA -0.223 4.521 4.740 0.006 0.000 0.191 283 N C 1.738 177.267 175.510 0.032 0.000 1.023 283 N CA 1.080 54.152 53.050 0.037 0.000 0.857 283 N CB -0.147 38.364 38.487 0.040 0.000 1.013 283 N HN 0.281 nan 8.380 nan 0.000 0.426 284 A N 1.288 124.132 122.820 0.041 0.000 1.902 284 A HA -0.097 4.226 4.320 0.006 0.000 0.217 284 A C 2.113 179.709 177.584 0.020 0.000 1.181 284 A CA 1.071 53.127 52.037 0.031 0.000 0.623 284 A CB -0.705 18.320 19.000 0.042 0.000 0.818 284 A HN 0.192 nan 8.150 nan 0.000 0.443 285 L N -1.037 120.201 121.223 0.026 0.000 2.201 285 L HA -0.169 4.175 4.340 0.006 0.000 0.212 285 L C 2.482 179.356 176.870 0.007 0.000 1.105 285 L CA 1.374 56.224 54.840 0.016 0.000 0.775 285 L CB -0.368 41.699 42.059 0.014 0.000 0.913 285 L HN 0.366 nan 8.230 nan 0.000 0.440 286 K N -0.222 120.183 120.400 0.008 0.000 2.029 286 K HA -0.084 4.240 4.320 0.006 0.000 0.205 286 K C 1.694 178.295 176.600 0.001 0.000 1.042 286 K CA 0.984 57.272 56.287 0.003 0.000 0.949 286 K CB -0.137 32.366 32.500 0.004 0.000 0.740 286 K HN 0.075 nan 8.250 nan 0.000 0.442 287 D N 0.994 121.396 120.400 0.003 0.000 2.220 287 D HA -0.186 4.458 4.640 0.006 0.000 0.198 287 D C 1.152 177.447 176.300 -0.009 0.000 1.001 287 D CA 1.354 55.353 54.000 -0.002 0.000 0.875 287 D CB -0.051 40.749 40.800 -0.000 0.000 0.921 287 D HN 0.261 nan 8.370 nan 0.000 0.454 288 A N -0.597 122.217 122.820 -0.009 0.000 2.462 288 A HA 0.479 4.803 4.320 0.006 0.000 0.261 288 A C 1.554 179.134 177.584 -0.007 0.000 1.323 288 A CA 0.604 52.632 52.037 -0.015 0.000 0.913 288 A CB -0.281 18.706 19.000 -0.021 0.000 1.028 288 A HN 0.169 nan 8.150 nan 0.000 0.511 289 G N 0.084 108.882 108.800 -0.004 0.000 2.361 289 G HA2 -0.277 3.686 3.960 0.006 0.000 0.294 289 G HA3 -0.277 3.686 3.960 0.006 0.000 0.294 289 G C 0.724 175.627 174.900 0.006 0.000 1.004 289 G CA 0.647 45.747 45.100 -0.001 0.000 0.870 289 G HN 0.407 nan 8.290 nan 0.000 0.510 290 I N -0.688 119.887 120.570 0.009 0.000 2.584 290 I HA 0.181 4.354 4.170 0.006 0.000 0.255 290 I C 1.500 177.619 176.117 0.003 0.000 1.145 290 I CA 1.581 62.893 61.300 0.020 0.000 1.462 290 I CB -0.721 37.296 38.000 0.029 0.000 1.102 290 I HN 0.537 nan 8.210 nan 0.000 0.433 291 I N 0.000 120.564 120.570 -0.010 0.000 2.984 291 I HA 0.000 4.174 4.170 0.006 0.000 0.288 291 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 291 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 291 I HN 0.000 nan 8.210 nan 0.000 0.494