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 1otv_1_B DATA FIRST_RESID 2 DATA SEQUENCE LITDTLSPQA FEEALRAKGD FYHIHHPYHI AMHNGDATRK QIQGWVANRF DATA SEQUENCE YYQTTIPLKD AAIMANCPDA QTRRKWVQRI LDHDGSHGED GGIEAWLRLG DATA SEQUENCE EAVGLSRDDL LSERHVLPGV RFAVDAYLNF ARRACWQEAA CSSLTELFAP DATA SEQUENCE QIHQSRLDSW PQHYPWIKEE GYFYFRSRLS QANRDVEHGL ALAKAYCDSA DATA SEQUENCE EKQNRMLEIL QFKLDILWSM LDAMTMAYAL QRPPYHTVTD KAAWHTTRLV DATA SEQUENCE LEHH 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.890 176.870 0.033 0.000 1.165 2 L CA 0.000 54.860 54.840 0.033 0.000 0.813 2 L CB 0.000 42.072 42.059 0.021 0.000 0.961 3 I N 1.735 122.325 120.570 0.033 0.000 2.336 3 I HA 0.336 4.509 4.170 0.004 0.000 0.292 3 I C 0.640 176.762 176.117 0.007 0.000 0.991 3 I CA -0.042 61.273 61.300 0.026 0.000 1.227 3 I CB 1.919 39.939 38.000 0.033 0.000 1.366 3 I HN 0.693 nan 8.210 nan 0.000 0.466 4 T N 1.495 116.051 114.554 0.004 0.000 3.087 4 T HA 0.126 4.478 4.350 0.004 0.000 0.237 4 T C 0.126 174.819 174.700 -0.012 0.000 0.990 4 T CA 0.052 62.149 62.100 -0.005 0.000 1.160 4 T CB 0.115 68.982 68.868 -0.002 0.000 0.923 4 T HN 0.402 nan 8.240 nan 0.000 0.442 5 D N 2.580 122.974 120.400 -0.009 0.000 2.198 5 D HA 0.343 4.985 4.640 0.004 0.000 0.245 5 D C -0.355 175.932 176.300 -0.022 0.000 1.079 5 D CA -0.111 53.880 54.000 -0.015 0.000 0.854 5 D CB 1.119 41.914 40.800 -0.008 0.000 1.148 5 D HN 0.008 nan 8.370 nan 0.000 0.456 6 T N 2.716 117.246 114.554 -0.041 0.000 2.800 6 T HA -0.031 4.321 4.350 0.004 0.000 0.283 6 T C 0.709 175.385 174.700 -0.040 0.000 0.999 6 T CA -0.225 61.837 62.100 -0.064 0.000 1.176 6 T CB -0.008 68.812 68.868 -0.081 0.000 0.973 6 T HN 0.076 nan 8.240 nan 0.000 0.519 7 L N 3.896 125.098 121.223 -0.035 0.000 2.473 7 L HA 0.239 4.581 4.340 0.004 0.000 0.268 7 L C 1.130 178.010 176.870 0.016 0.000 1.215 7 L CA 0.348 55.202 54.840 0.023 0.000 0.823 7 L CB 0.537 42.660 42.059 0.106 0.000 1.099 7 L HN 0.833 nan 8.230 nan 0.000 0.483 8 S N 1.978 117.710 115.700 0.053 0.000 2.617 8 S HA 0.377 4.849 4.470 0.004 0.000 0.269 8 S C -1.830 172.835 174.600 0.108 0.000 1.292 8 S CA -1.003 57.229 58.200 0.053 0.000 1.010 8 S CB 0.784 64.013 63.200 0.049 0.000 0.944 8 S HN 0.508 nan 8.310 nan 0.000 0.536 9 P HA -0.167 nan 4.420 nan 0.000 0.218 9 P C 1.591 178.988 177.300 0.162 0.000 1.154 9 P CA 1.334 64.527 63.100 0.155 0.000 0.872 9 P CB 0.050 31.814 31.700 0.107 0.000 0.790 10 Q N -1.187 118.679 119.800 0.110 0.000 2.049 10 Q HA -0.002 4.340 4.340 0.004 0.000 0.198 10 Q C 2.278 178.333 176.000 0.091 0.000 0.971 10 Q CA 1.852 57.707 55.803 0.087 0.000 0.833 10 Q CB -1.283 27.491 28.738 0.060 0.000 0.896 10 Q HN 0.169 nan 8.270 nan 0.000 0.434 11 A N -0.006 122.876 122.820 0.103 0.000 1.969 11 A HA -0.145 4.178 4.320 0.004 0.000 0.218 11 A C 1.919 179.594 177.584 0.152 0.000 1.169 11 A CA 0.975 53.073 52.037 0.102 0.000 0.635 11 A CB -0.696 18.359 19.000 0.091 0.000 0.810 11 A HN 0.342 nan 8.150 nan 0.000 0.445 12 F N 1.056 121.026 119.950 0.034 0.000 2.102 12 F HA -0.150 4.379 4.527 0.004 0.000 0.298 12 F C 2.121 177.955 175.800 0.057 0.000 1.105 12 F CA 1.910 59.935 58.000 0.043 0.000 1.239 12 F CB -0.549 38.475 39.000 0.039 0.000 0.991 12 F HN 0.469 nan 8.300 nan 0.000 0.474 13 E N -0.324 119.854 120.200 -0.037 0.000 2.171 13 E HA -0.286 4.066 4.350 0.004 0.000 0.197 13 E C 1.973 178.522 176.600 -0.084 0.000 0.997 13 E CA 1.588 57.922 56.400 -0.110 0.000 0.810 13 E CB -0.133 29.567 29.700 0.001 0.000 0.738 13 E HN 0.304 nan 8.360 nan 0.000 0.467 14 E N -0.098 120.087 120.200 -0.026 0.000 2.158 14 E HA 0.013 4.365 4.350 0.004 0.000 0.191 14 E C 1.678 178.265 176.600 -0.022 0.000 0.982 14 E CA 0.999 57.392 56.400 -0.010 0.000 0.823 14 E CB -0.250 29.458 29.700 0.014 0.000 0.766 14 E HN 0.374 nan 8.360 nan 0.000 0.468 15 A N 0.428 123.234 122.820 -0.024 0.000 1.902 15 A HA -0.137 4.185 4.320 0.004 0.000 0.217 15 A C 2.254 179.805 177.584 -0.055 0.000 1.181 15 A CA 1.148 53.178 52.037 -0.010 0.000 0.623 15 A CB -0.652 18.390 19.000 0.069 0.000 0.818 15 A HN 0.268 nan 8.150 nan 0.000 0.443 16 L N -1.255 119.857 121.223 -0.184 0.000 2.017 16 L HA -0.181 4.161 4.340 0.004 0.000 0.208 16 L C 2.856 179.783 176.870 0.094 0.000 1.073 16 L CA 1.610 56.379 54.840 -0.118 0.000 0.745 16 L CB -0.459 41.423 42.059 -0.294 0.000 0.894 16 L HN 0.321 nan 8.230 nan 0.000 0.432 17 R N -0.233 120.310 120.500 0.072 0.000 2.120 17 R HA -0.106 4.236 4.340 0.004 0.000 0.234 17 R C 2.341 178.620 176.300 -0.035 0.000 1.123 17 R CA 1.124 57.314 56.100 0.150 0.000 0.975 17 R CB -0.386 29.968 30.300 0.090 0.000 0.866 17 R HN 0.356 nan 8.270 nan 0.000 0.446 18 A N 1.121 123.908 122.820 -0.055 0.000 2.067 18 A HA -0.122 4.201 4.320 0.004 0.000 0.219 18 A C 1.598 179.071 177.584 -0.186 0.000 1.158 18 A CA 1.088 53.051 52.037 -0.125 0.000 0.661 18 A CB -0.119 18.838 19.000 -0.071 0.000 0.801 18 A HN 0.044 nan 8.150 nan 0.000 0.452 19 K N -0.181 120.176 120.400 -0.072 0.000 2.360 19 K HA -0.096 4.226 4.320 0.004 0.000 0.201 19 K C 1.910 178.335 176.600 -0.292 0.000 1.046 19 K CA 0.919 57.218 56.287 0.020 0.000 0.945 19 K CB -0.826 31.813 32.500 0.231 0.000 0.750 19 K HN 0.495 nan 8.250 nan 0.000 0.464 20 G N 1.810 110.081 108.800 -0.881 0.000 2.479 20 G HA2 -0.244 3.718 3.960 0.004 0.000 0.220 20 G HA3 -0.244 3.718 3.960 0.004 0.000 0.220 20 G C 0.976 175.527 174.900 -0.582 0.000 1.115 20 G CA 0.662 44.847 45.100 -1.526 0.000 0.757 20 G HN 0.256 nan 8.290 nan 0.000 0.560 21 D N 0.197 120.301 120.400 -0.495 0.000 2.263 21 D HA -0.050 4.592 4.640 0.004 0.000 0.208 21 D C 1.511 177.583 176.300 -0.380 0.000 0.971 21 D CA 0.547 54.260 54.000 -0.478 0.000 0.867 21 D CB -0.260 40.099 40.800 -0.734 0.000 0.929 21 D HN 0.517 nan 8.370 nan 0.000 0.492 22 F N -0.742 119.218 119.950 0.018 0.000 2.693 22 F HA 0.091 4.620 4.527 0.003 0.000 0.303 22 F C 0.730 176.728 175.800 0.330 0.000 1.097 22 F CA -0.805 57.252 58.000 0.094 0.000 1.330 22 F CB -0.104 38.882 39.000 -0.022 0.000 1.067 22 F HN -0.186 nan 8.300 nan 0.000 0.565 23 Y N 1.523 121.976 120.300 0.255 0.000 2.652 23 Y HA -0.129 4.423 4.550 0.004 0.000 0.344 23 Y C 1.990 178.042 175.900 0.253 0.000 1.254 23 Y CA -0.464 57.764 58.100 0.213 0.000 1.480 23 Y CB 0.325 38.782 38.460 -0.004 0.000 1.345 23 Y HN 0.261 nan 8.280 nan 0.000 0.617 24 H N 2.288 121.195 119.070 -0.272 0.000 2.561 24 H HA -0.056 4.502 4.556 0.004 0.000 0.278 24 H C 1.396 176.433 175.328 -0.486 0.000 1.014 24 H CA 1.521 57.410 56.048 -0.265 0.000 1.211 24 H CB -0.837 28.713 29.762 -0.352 0.000 1.365 24 H HN 0.675 nan 8.280 nan 0.000 0.594 25 I N -1.603 118.402 120.570 -0.943 0.000 2.567 25 I HA -0.194 3.979 4.170 0.004 0.000 0.257 25 I C 1.192 176.957 176.117 -0.587 0.000 1.184 25 I CA 1.239 61.929 61.300 -1.016 0.000 1.451 25 I CB -0.471 37.035 38.000 -0.823 0.000 1.089 25 I HN 0.247 nan 8.210 nan 0.000 0.441 26 H N -0.032 119.025 119.070 -0.021 0.000 2.539 26 H HA 0.172 4.730 4.556 0.004 0.000 0.267 26 H C 0.358 175.742 175.328 0.093 0.000 0.982 26 H CA 0.113 56.232 56.048 0.119 0.000 1.146 26 H CB -0.638 29.277 29.762 0.254 0.000 1.382 26 H HN 0.421 nan 8.280 nan 0.000 0.577 27 H N 2.533 121.425 119.070 -0.297 0.000 2.803 27 H HA 0.017 4.575 4.556 0.004 0.000 0.330 27 H C -1.622 173.625 175.328 -0.135 0.000 1.057 27 H CA -1.783 53.917 56.048 -0.580 0.000 1.458 27 H CB 1.730 30.915 29.762 -0.962 0.000 1.470 27 H HN 0.010 nan 8.280 nan 0.000 0.560 28 P HA -0.186 nan 4.420 nan 0.000 0.217 28 P C 1.132 178.539 177.300 0.178 0.000 1.148 28 P CA 1.262 64.383 63.100 0.036 0.000 0.828 28 P CB -0.160 31.516 31.700 -0.039 0.000 0.783 29 Y N -1.165 119.329 120.300 0.323 0.000 2.242 29 Y HA -0.228 4.324 4.550 0.003 0.000 0.291 29 Y C 2.753 178.660 175.900 0.012 0.000 1.137 29 Y CA 1.515 59.694 58.100 0.131 0.000 1.181 29 Y CB -0.508 37.989 38.460 0.063 0.000 0.989 29 Y HN 0.046 nan 8.280 nan 0.000 0.527 30 H N 0.026 119.186 119.070 0.151 0.000 2.353 30 H HA -0.152 4.406 4.556 0.004 0.000 0.300 30 H C 2.152 177.456 175.328 -0.040 0.000 1.090 30 H CA 2.223 58.276 56.048 0.007 0.000 1.327 30 H CB -0.169 29.599 29.762 0.010 0.000 1.383 30 H HN 0.426 nan 8.280 nan 0.000 0.508 31 I N 0.522 121.178 120.570 0.143 0.000 2.315 31 I HA -0.219 3.953 4.170 0.004 0.000 0.248 31 I C 2.899 179.003 176.117 -0.022 0.000 1.117 31 I CA 0.964 62.306 61.300 0.071 0.000 1.404 31 I CB -0.271 37.761 38.000 0.053 0.000 1.071 31 I HN 0.226 nan 8.210 nan 0.000 0.419 32 A N 0.501 123.266 122.820 -0.092 0.000 1.877 32 A HA -0.218 4.104 4.320 0.004 0.000 0.216 32 A C 2.378 179.819 177.584 -0.238 0.000 1.186 32 A CA 1.495 53.428 52.037 -0.172 0.000 0.620 32 A CB -0.561 18.305 19.000 -0.224 0.000 0.822 32 A HN 0.292 nan 8.150 nan 0.000 0.443 33 M N -1.334 118.072 119.600 -0.323 0.000 2.082 33 M HA -0.201 4.281 4.480 0.004 0.000 0.258 33 M C 2.330 178.399 176.300 -0.384 0.000 1.069 33 M CA 2.031 57.085 55.300 -0.411 0.000 1.102 33 M CB -0.721 31.538 32.600 -0.568 0.000 1.336 33 M HN 0.686 nan 8.290 nan 0.000 0.404 34 H N 0.141 118.990 119.070 -0.369 0.000 2.457 34 H HA -0.051 4.507 4.556 0.004 0.000 0.294 34 H C 1.019 176.194 175.328 -0.256 0.000 1.064 34 H CA 1.159 57.054 56.048 -0.255 0.000 1.330 34 H CB 0.031 29.741 29.762 -0.088 0.000 1.395 34 H HN 0.317 nan 8.280 nan 0.000 0.541 35 N N -0.164 118.417 118.700 -0.199 0.000 2.398 35 N HA 0.040 4.782 4.740 0.004 0.000 0.188 35 N C 1.175 176.194 175.510 -0.819 0.000 1.122 35 N CA 0.905 53.766 53.050 -0.315 0.000 0.866 35 N CB 0.343 38.740 38.487 -0.150 0.000 0.970 35 N HN 0.581 nan 8.380 nan 0.000 0.462 36 G N 0.336 108.559 108.800 -0.963 0.000 2.159 36 G HA2 -0.235 3.727 3.960 0.004 0.000 0.256 36 G HA3 -0.235 3.727 3.960 0.004 0.000 0.256 36 G C 0.454 175.014 174.900 -0.567 0.000 0.977 36 G CA 0.302 44.681 45.100 -1.202 0.000 0.652 36 G HN 0.284 nan 8.290 nan 0.000 0.531 37 D N 0.437 120.646 120.400 -0.319 0.000 2.339 37 D HA 0.397 5.039 4.640 0.004 0.000 0.217 37 D C 1.586 177.827 176.300 -0.099 0.000 1.050 37 D CA 0.949 54.841 54.000 -0.180 0.000 0.856 37 D CB 0.311 41.013 40.800 -0.163 0.000 0.922 37 D HN 0.788 nan 8.370 nan 0.000 0.518 38 A N 0.609 123.405 122.820 -0.040 0.000 2.316 38 A HA 0.483 4.805 4.320 0.004 0.000 0.284 38 A C 0.879 178.483 177.584 0.033 0.000 1.115 38 A CA -0.456 51.528 52.037 -0.088 0.000 0.812 38 A CB 0.556 19.409 19.000 -0.245 0.000 1.064 38 A HN 0.133 nan 8.150 nan 0.000 0.489 39 T N -0.883 113.651 114.554 -0.033 0.000 2.770 39 T HA 0.251 4.604 4.350 0.004 0.000 0.281 39 T C 1.282 175.956 174.700 -0.042 0.000 0.981 39 T CA 0.167 62.255 62.100 -0.020 0.000 0.955 39 T CB 0.537 69.372 68.868 -0.055 0.000 1.060 39 T HN 0.746 nan 8.240 nan 0.000 0.531 40 R N 0.381 120.781 120.500 -0.168 0.000 2.075 40 R HA -0.069 4.273 4.340 0.004 0.000 0.232 40 R C 2.416 178.589 176.300 -0.210 0.000 1.126 40 R CA 1.453 57.336 56.100 -0.361 0.000 0.963 40 R CB -0.382 29.455 30.300 -0.771 0.000 0.858 40 R HN 0.783 nan 8.270 nan 0.000 0.435 41 K N 0.565 120.853 120.400 -0.187 0.000 2.032 41 K HA -0.232 4.090 4.320 0.004 0.000 0.209 41 K C 2.078 178.538 176.600 -0.234 0.000 1.048 41 K CA 2.073 58.250 56.287 -0.185 0.000 0.927 41 K CB -0.055 32.380 32.500 -0.108 0.000 0.712 41 K HN 0.371 nan 8.250 nan 0.000 0.441 42 Q N 0.116 119.851 119.800 -0.109 0.000 2.124 42 Q HA -0.128 4.214 4.340 0.004 0.000 0.202 42 Q C 2.152 178.193 176.000 0.069 0.000 0.977 42 Q CA 1.215 57.022 55.803 0.006 0.000 0.850 42 Q CB 0.019 28.736 28.738 -0.036 0.000 0.901 42 Q HN 0.341 nan 8.270 nan 0.000 0.429 43 I N 0.780 121.361 120.570 0.018 0.000 2.193 43 I HA -0.237 3.935 4.170 0.004 0.000 0.240 43 I C 2.219 178.467 176.117 0.218 0.000 1.084 43 I CA 1.502 62.870 61.300 0.114 0.000 1.365 43 I CB -1.030 37.020 38.000 0.084 0.000 1.064 43 I HN 0.336 nan 8.210 nan 0.000 0.410 44 Q N 0.371 120.235 119.800 0.105 0.000 2.135 44 Q HA -0.156 4.186 4.340 0.004 0.000 0.204 44 Q C 2.237 178.214 176.000 -0.038 0.000 0.981 44 Q CA 1.642 57.478 55.803 0.055 0.000 0.856 44 Q CB -0.408 28.304 28.738 -0.043 0.000 0.902 44 Q HN 0.612 nan 8.270 nan 0.000 0.425 45 G N -0.112 108.530 108.800 -0.263 0.000 2.408 45 G HA2 -0.251 3.712 3.960 0.004 0.000 0.217 45 G HA3 -0.251 3.712 3.960 0.004 0.000 0.217 45 G C 0.957 175.872 174.900 0.024 0.000 1.150 45 G CA 0.378 45.189 45.100 -0.482 0.000 0.776 45 G HN 0.442 nan 8.290 nan 0.000 0.542 46 W N 1.047 122.360 121.300 0.022 0.000 2.379 46 W HA -0.078 4.584 4.660 0.003 0.000 0.307 46 W C 2.435 179.054 176.519 0.167 0.000 1.200 46 W CA 1.704 59.128 57.345 0.131 0.000 1.297 46 W CB -0.355 29.252 29.460 0.245 0.000 1.140 46 W HN 0.024 nan 8.180 nan 0.000 0.507 47 V N 1.329 121.375 119.914 0.220 0.000 2.295 47 V HA -0.292 3.831 4.120 0.004 0.000 0.246 47 V C 2.490 178.605 176.094 0.035 0.000 1.049 47 V CA 2.272 64.632 62.300 0.100 0.000 1.024 47 V CB -1.759 30.217 31.823 0.255 0.000 0.648 47 V HN 0.318 nan 8.190 nan 0.000 0.447 48 A N -0.024 122.841 122.820 0.074 0.000 1.972 48 A HA -0.209 4.114 4.320 0.004 0.000 0.219 48 A C 2.107 179.761 177.584 0.117 0.000 1.169 48 A CA 1.933 54.044 52.037 0.125 0.000 0.635 48 A CB -0.546 18.563 19.000 0.182 0.000 0.810 48 A HN 0.624 nan 8.150 nan 0.000 0.446 49 N N -0.889 117.813 118.700 0.003 0.000 2.251 49 N HA -0.106 4.636 4.740 0.004 0.000 0.181 49 N C 1.923 177.342 175.510 -0.152 0.000 1.019 49 N CA 1.101 54.117 53.050 -0.057 0.000 0.862 49 N CB -0.250 38.183 38.487 -0.089 0.000 0.992 49 N HN 0.335 nan 8.380 nan 0.000 0.429 50 R N 1.170 121.419 120.500 -0.419 0.000 2.127 50 R HA -0.078 4.264 4.340 0.004 0.000 0.238 50 R C 1.829 177.878 176.300 -0.418 0.000 1.134 50 R CA 0.897 56.649 56.100 -0.580 0.000 0.975 50 R CB -1.050 28.543 30.300 -1.178 0.000 0.865 50 R HN 0.179 nan 8.270 nan 0.000 0.447 51 F N -0.413 119.323 119.950 -0.356 0.000 2.134 51 F HA -0.170 4.359 4.527 0.004 0.000 0.299 51 F C 1.815 177.527 175.800 -0.147 0.000 1.097 51 F CA 1.451 59.297 58.000 -0.257 0.000 1.264 51 F CB -0.718 38.260 39.000 -0.036 0.000 1.001 51 F HN 0.135 nan 8.300 nan 0.000 0.479 52 Y N -0.636 119.572 120.300 -0.153 0.000 2.207 52 Y HA -0.319 4.233 4.550 0.004 0.000 0.287 52 Y C 2.403 178.172 175.900 -0.218 0.000 1.156 52 Y CA 2.202 60.188 58.100 -0.190 0.000 1.182 52 Y CB -1.051 37.356 38.460 -0.088 0.000 0.979 52 Y HN 0.272 nan 8.280 nan 0.000 0.521 53 Y N 0.663 120.799 120.300 -0.272 0.000 2.145 53 Y HA -0.264 4.288 4.550 0.004 0.000 0.286 53 Y C 2.318 177.981 175.900 -0.394 0.000 1.145 53 Y CA 2.103 60.031 58.100 -0.287 0.000 1.148 53 Y CB -0.479 37.844 38.460 -0.228 0.000 0.981 53 Y HN 0.136 nan 8.280 nan 0.000 0.507 54 Q N -0.424 119.079 119.800 -0.495 0.000 2.124 54 Q HA -0.137 4.205 4.340 0.004 0.000 0.202 54 Q C 2.231 177.893 176.000 -0.564 0.000 0.977 54 Q CA 2.161 57.629 55.803 -0.558 0.000 0.850 54 Q CB -1.180 27.119 28.738 -0.731 0.000 0.901 54 Q HN 0.690 nan 8.270 nan 0.000 0.429 55 T N -2.656 111.479 114.554 -0.699 0.000 3.072 55 T HA 0.009 4.361 4.350 0.004 0.000 0.266 55 T C 1.636 175.945 174.700 -0.653 0.000 1.127 55 T CA 1.185 62.896 62.100 -0.648 0.000 1.107 55 T CB -0.116 68.378 68.868 -0.623 0.000 0.910 55 T HN 0.070 nan 8.240 nan 0.000 0.513 56 T N 1.785 115.935 114.554 -0.673 0.000 3.054 56 T HA 0.242 4.594 4.350 0.004 0.000 0.259 56 T C 1.758 176.151 174.700 -0.511 0.000 1.092 56 T CA -0.116 61.641 62.100 -0.571 0.000 1.121 56 T CB -0.114 68.409 68.868 -0.574 0.000 0.912 56 T HN 0.207 nan 8.240 nan 0.000 0.489 57 I N 2.381 122.600 120.570 -0.586 0.000 2.208 57 I HA -0.091 4.081 4.170 0.004 0.000 0.245 57 I C -0.603 175.290 176.117 -0.373 0.000 1.097 57 I CA 1.179 62.185 61.300 -0.490 0.000 1.363 57 I CB -2.170 35.556 38.000 -0.457 0.000 1.051 57 I HN 0.184 nan 8.210 nan 0.000 0.413 58 P HA -0.099 nan 4.420 nan 0.000 0.219 58 P C 2.229 179.395 177.300 -0.223 0.000 1.150 58 P CA 1.256 64.170 63.100 -0.309 0.000 0.814 58 P CB -0.079 31.376 31.700 -0.408 0.000 0.787 59 L N -0.381 120.685 121.223 -0.261 0.000 2.093 59 L HA -0.114 4.228 4.340 0.004 0.000 0.208 59 L C 2.756 179.531 176.870 -0.159 0.000 1.085 59 L CA 1.398 56.127 54.840 -0.185 0.000 0.755 59 L CB -1.017 40.927 42.059 -0.192 0.000 0.904 59 L HN -0.019 nan 8.230 nan 0.000 0.435 60 K N 0.484 120.756 120.400 -0.214 0.000 2.057 60 K HA -0.171 4.151 4.320 0.004 0.000 0.206 60 K C 1.497 178.038 176.600 -0.097 0.000 1.050 60 K CA 1.558 57.714 56.287 -0.219 0.000 0.935 60 K CB -0.127 32.115 32.500 -0.430 0.000 0.715 60 K HN 0.266 nan 8.250 nan 0.000 0.439 61 D N 0.556 120.940 120.400 -0.027 0.000 2.144 61 D HA -0.078 4.564 4.640 0.004 0.000 0.200 61 D C 1.753 178.134 176.300 0.134 0.000 0.978 61 D CA 1.168 55.288 54.000 0.200 0.000 0.833 61 D CB 0.009 40.915 40.800 0.177 0.000 0.961 61 D HN 0.300 nan 8.370 nan 0.000 0.470 62 A N 1.347 124.178 122.820 0.018 0.000 1.902 62 A HA -0.055 4.267 4.320 0.004 0.000 0.217 62 A C 2.364 179.926 177.584 -0.036 0.000 1.181 62 A CA 2.098 54.130 52.037 -0.009 0.000 0.623 62 A CB -0.715 18.260 19.000 -0.041 0.000 0.818 62 A HN 0.221 nan 8.150 nan 0.000 0.443 63 A N 0.101 122.888 122.820 -0.054 0.000 1.917 63 A HA -0.180 4.142 4.320 0.004 0.000 0.219 63 A C 2.137 179.669 177.584 -0.086 0.000 1.182 63 A CA 1.738 53.735 52.037 -0.067 0.000 0.633 63 A CB -0.688 18.269 19.000 -0.072 0.000 0.819 63 A HN 0.525 nan 8.150 nan 0.000 0.448 64 I N -0.945 119.564 120.570 -0.102 0.000 2.179 64 I HA -0.322 3.850 4.170 0.004 0.000 0.242 64 I C 2.730 178.716 176.117 -0.219 0.000 1.088 64 I CA 1.800 62.991 61.300 -0.183 0.000 1.357 64 I CB -0.345 37.459 38.000 -0.326 0.000 1.051 64 I HN 0.362 nan 8.210 nan 0.000 0.409 65 M N 0.177 119.674 119.600 -0.172 0.000 2.213 65 M HA -0.171 4.311 4.480 0.004 0.000 0.263 65 M C 2.382 178.592 176.300 -0.149 0.000 1.062 65 M CA 1.783 56.983 55.300 -0.166 0.000 1.105 65 M CB -0.458 32.109 32.600 -0.055 0.000 1.385 65 M HN 0.290 nan 8.290 nan 0.000 0.417 66 A N 0.184 122.941 122.820 -0.105 0.000 2.121 66 A HA -0.077 4.245 4.320 0.004 0.000 0.218 66 A C 1.520 179.051 177.584 -0.088 0.000 1.154 66 A CA 1.289 53.275 52.037 -0.085 0.000 0.679 66 A CB -0.425 18.537 19.000 -0.063 0.000 0.795 66 A HN 0.451 nan 8.150 nan 0.000 0.458 67 N N -1.423 117.218 118.700 -0.098 0.000 2.230 67 N HA 0.096 4.838 4.740 0.004 0.000 0.202 67 N C -0.666 174.799 175.510 -0.075 0.000 1.119 67 N CA 0.116 53.135 53.050 -0.053 0.000 0.851 67 N CB 0.233 38.709 38.487 -0.019 0.000 0.990 67 N HN 0.338 nan 8.380 nan 0.000 0.497 68 C N 2.489 121.625 119.300 -0.272 0.000 2.294 68 C HA 0.443 4.906 4.460 0.004 0.000 0.319 68 C C -1.605 173.113 174.990 -0.453 0.000 1.164 68 C CA -1.708 56.908 59.018 -0.671 0.000 1.497 68 C CB 0.349 27.544 27.740 -0.908 0.000 2.061 68 C HN 0.180 nan 8.230 nan 0.000 0.438 69 P HA 0.085 nan 4.420 nan 0.000 0.245 69 P C -0.287 176.899 177.300 -0.190 0.000 1.212 69 P CA 0.787 63.781 63.100 -0.178 0.000 0.774 69 P CB -0.157 31.502 31.700 -0.068 0.000 0.999 70 D N -0.218 119.989 120.400 -0.321 0.000 2.396 70 D HA 0.404 5.046 4.640 0.004 0.000 0.225 70 D C 1.349 177.518 176.300 -0.218 0.000 1.121 70 D CA -0.434 53.423 54.000 -0.238 0.000 0.853 70 D CB 0.849 41.484 40.800 -0.276 0.000 1.043 70 D HN -0.141 nan 8.370 nan 0.000 0.500 71 A N 3.634 126.380 122.820 -0.123 0.000 1.940 71 A HA -0.260 4.062 4.320 0.004 0.000 0.219 71 A C 1.905 179.451 177.584 -0.064 0.000 1.176 71 A CA 1.478 53.462 52.037 -0.088 0.000 0.631 71 A CB -0.435 18.533 19.000 -0.054 0.000 0.814 71 A HN 0.737 nan 8.150 nan 0.000 0.446 72 Q N -1.135 118.637 119.800 -0.046 0.000 2.084 72 Q HA -0.130 4.212 4.340 0.004 0.000 0.202 72 Q C 2.215 178.220 176.000 0.008 0.000 0.978 72 Q CA 1.907 57.703 55.803 -0.012 0.000 0.844 72 Q CB -0.453 28.290 28.738 0.009 0.000 0.898 72 Q HN 0.657 nan 8.270 nan 0.000 0.426 73 T N 0.740 115.277 114.554 -0.029 0.000 2.708 73 T HA -0.134 4.219 4.350 0.004 0.000 0.266 73 T C 1.706 176.443 174.700 0.062 0.000 1.037 73 T CA 1.067 63.182 62.100 0.024 0.000 1.146 73 T CB -0.134 68.560 68.868 -0.290 0.000 0.865 73 T HN 0.234 nan 8.240 nan 0.000 0.435 74 R N 0.623 121.083 120.500 -0.067 0.000 2.127 74 R HA 0.015 4.357 4.340 0.004 0.000 0.238 74 R C 2.688 179.026 176.300 0.063 0.000 1.134 74 R CA 0.984 57.077 56.100 -0.011 0.000 0.975 74 R CB -0.170 30.078 30.300 -0.085 0.000 0.865 74 R HN 0.365 nan 8.270 nan 0.000 0.447 75 R N 0.601 121.124 120.500 0.038 0.000 2.092 75 R HA -0.081 4.261 4.340 0.004 0.000 0.231 75 R C 2.126 178.458 176.300 0.053 0.000 1.119 75 R CA 1.236 57.355 56.100 0.032 0.000 0.970 75 R CB -0.029 30.277 30.300 0.010 0.000 0.864 75 R HN 0.174 nan 8.270 nan 0.000 0.440 76 K N -0.354 120.102 120.400 0.092 0.000 2.062 76 K HA -0.148 4.174 4.320 0.004 0.000 0.205 76 K C 1.863 178.550 176.600 0.146 0.000 1.051 76 K CA 0.982 57.325 56.287 0.093 0.000 0.941 76 K CB -0.121 32.415 32.500 0.061 0.000 0.719 76 K HN 0.307 nan 8.250 nan 0.000 0.440 77 W N 1.454 122.798 121.300 0.073 0.000 2.374 77 W HA -0.154 4.508 4.660 0.004 0.000 0.288 77 W C 1.423 177.947 176.519 0.009 0.000 1.218 77 W CA 1.233 58.610 57.345 0.054 0.000 1.245 77 W CB 0.194 29.657 29.460 0.005 0.000 1.126 77 W HN -0.153 nan 8.180 nan 0.000 0.545 78 V N 0.395 120.371 119.914 0.104 0.000 2.759 78 V HA -0.264 3.859 4.120 0.004 0.000 0.256 78 V C 2.321 178.392 176.094 -0.039 0.000 1.080 78 V CA 1.314 63.632 62.300 0.030 0.000 1.101 78 V CB -0.920 30.917 31.823 0.024 0.000 0.698 78 V HN 0.087 nan 8.190 nan 0.000 0.477 79 Q N 0.571 120.335 119.800 -0.060 0.000 2.234 79 Q HA -0.173 4.169 4.340 0.004 0.000 0.206 79 Q C 2.421 178.353 176.000 -0.112 0.000 0.980 79 Q CA 1.482 57.239 55.803 -0.075 0.000 0.869 79 Q CB -0.292 28.401 28.738 -0.075 0.000 0.912 79 Q HN 0.643 nan 8.270 nan 0.000 0.436 80 R N -0.256 120.125 120.500 -0.198 0.000 2.092 80 R HA -0.013 4.330 4.340 0.004 0.000 0.231 80 R C 2.366 178.601 176.300 -0.108 0.000 1.119 80 R CA 0.984 56.956 56.100 -0.214 0.000 0.970 80 R CB -0.216 29.838 30.300 -0.411 0.000 0.864 80 R HN 0.241 nan 8.270 nan 0.000 0.440 81 I N 0.746 121.267 120.570 -0.082 0.000 2.202 81 I HA -0.262 3.911 4.170 0.004 0.000 0.242 81 I C 2.160 178.276 176.117 -0.002 0.000 1.091 81 I CA 1.173 62.452 61.300 -0.035 0.000 1.368 81 I CB -0.358 37.625 38.000 -0.028 0.000 1.058 81 I HN 0.120 nan 8.210 nan 0.000 0.410 82 L N 0.472 121.681 121.223 -0.024 0.000 2.013 82 L HA -0.291 4.051 4.340 0.004 0.000 0.212 82 L C 2.270 179.136 176.870 -0.006 0.000 1.073 82 L CA 1.549 56.375 54.840 -0.024 0.000 0.753 82 L CB -1.004 41.031 42.059 -0.040 0.000 0.890 82 L HN 0.279 nan 8.230 nan 0.000 0.432 83 D N -1.042 119.351 120.400 -0.013 0.000 2.126 83 D HA -0.250 4.392 4.640 0.004 0.000 0.190 83 D C 2.122 178.434 176.300 0.019 0.000 1.001 83 D CA 1.550 55.545 54.000 -0.008 0.000 0.841 83 D CB -0.310 40.477 40.800 -0.021 0.000 0.949 83 D HN 0.392 nan 8.370 nan 0.000 0.446 84 H N 0.213 119.262 119.070 -0.035 0.000 2.403 84 H HA -0.033 4.525 4.556 0.004 0.000 0.298 84 H C 0.867 176.196 175.328 0.001 0.000 1.059 84 H CA 1.236 57.275 56.048 -0.016 0.000 1.363 84 H CB 0.324 30.048 29.762 -0.063 0.000 1.410 84 H HN -0.007 nan 8.280 nan 0.000 0.528 85 D N -0.171 120.311 120.400 0.136 0.000 2.305 85 D HA 0.168 4.810 4.640 0.004 0.000 0.206 85 D C 0.627 176.939 176.300 0.020 0.000 0.974 85 D CA 1.124 55.192 54.000 0.113 0.000 0.871 85 D CB 0.208 41.075 40.800 0.111 0.000 0.947 85 D HN 0.638 nan 8.370 nan 0.000 0.516 86 G N 0.312 109.115 108.800 0.004 0.000 2.764 86 G HA2 0.024 3.986 3.960 0.004 0.000 0.686 86 G HA3 0.024 3.986 3.960 0.004 0.000 0.686 86 G C -0.133 174.763 174.900 -0.007 0.000 1.258 86 G CA -0.110 44.992 45.100 0.003 0.000 0.846 86 G HN 0.421 nan 8.290 nan 0.000 0.596 87 S N -0.029 115.664 115.700 -0.011 0.000 2.661 87 S HA 0.794 5.266 4.470 0.004 0.000 0.285 87 S C 0.049 174.640 174.600 -0.015 0.000 1.138 87 S CA 0.131 58.280 58.200 -0.086 0.000 0.855 87 S CB 1.734 64.805 63.200 -0.215 0.000 1.136 87 S HN 2.148 nan 8.310 nan 0.000 0.484 88 H N -0.011 119.059 119.070 -0.001 0.000 2.903 88 H HA -0.087 4.472 4.556 0.004 0.000 0.285 88 H C 1.280 176.609 175.328 0.002 0.000 1.231 88 H CA 1.226 57.273 56.048 -0.001 0.000 1.135 88 H CB -1.689 28.070 29.762 -0.005 0.000 1.328 88 H HN 1.878 nan 8.280 nan 0.000 0.388 89 G N -0.556 108.285 108.800 0.068 0.000 2.186 89 G HA2 -0.373 3.589 3.960 0.004 0.000 0.266 89 G HA3 -0.373 3.589 3.960 0.004 0.000 0.266 89 G C 0.287 175.220 174.900 0.056 0.000 0.982 89 G CA 0.991 46.122 45.100 0.052 0.000 0.670 89 G HN 0.695 nan 8.290 nan 0.000 0.533 90 E N 0.316 120.558 120.200 0.070 0.000 2.292 90 E HA 0.482 4.834 4.350 0.004 0.000 0.258 90 E C -0.590 176.041 176.600 0.052 0.000 1.115 90 E CA -0.880 55.558 56.400 0.062 0.000 0.929 90 E CB 0.734 30.474 29.700 0.067 0.000 1.161 90 E HN 0.216 nan 8.360 nan 0.000 0.453 91 D N -0.162 120.274 120.400 0.061 0.000 2.253 91 D HA 0.403 5.046 4.640 0.004 0.000 0.249 91 D C -0.052 176.270 176.300 0.036 0.000 1.049 91 D CA -0.139 53.902 54.000 0.068 0.000 0.929 91 D CB 1.673 42.559 40.800 0.142 0.000 1.176 91 D HN 0.516 nan 8.370 nan 0.000 0.437 92 G N -0.936 107.873 108.800 0.015 0.000 3.211 92 G HA2 0.452 4.414 3.960 0.004 0.000 0.262 92 G HA3 0.452 4.414 3.960 0.004 0.000 0.262 92 G C 0.966 175.840 174.900 -0.043 0.000 1.352 92 G CA -0.255 44.828 45.100 -0.029 0.000 1.004 92 G HN 0.405 nan 8.290 nan 0.000 0.559 93 G N -0.262 108.497 108.800 -0.069 0.000 2.505 93 G HA2 -0.261 3.702 3.960 0.004 0.000 0.220 93 G HA3 -0.261 3.702 3.960 0.004 0.000 0.220 93 G C 1.660 176.611 174.900 0.085 0.000 1.145 93 G CA 1.129 46.228 45.100 -0.001 0.000 0.761 93 G HN 0.502 nan 8.290 nan 0.000 0.571 94 I N 0.292 120.708 120.570 -0.257 0.000 2.361 94 I HA -0.142 4.031 4.170 0.004 0.000 0.251 94 I C 2.610 178.858 176.117 0.217 0.000 1.133 94 I CA 1.944 63.181 61.300 -0.105 0.000 1.413 94 I CB 0.010 37.748 38.000 -0.436 0.000 1.073 94 I HN 0.296 nan 8.210 nan 0.000 0.424 95 E N 1.103 121.385 120.200 0.136 0.000 2.158 95 E HA -0.094 4.259 4.350 0.004 0.000 0.191 95 E C 1.971 178.732 176.600 0.267 0.000 0.982 95 E CA 1.248 57.755 56.400 0.177 0.000 0.823 95 E CB -0.112 29.676 29.700 0.148 0.000 0.766 95 E HN 0.480 nan 8.360 nan 0.000 0.468 96 A N 0.182 123.169 122.820 0.278 0.000 1.883 96 A HA -0.167 4.155 4.320 0.004 0.000 0.217 96 A C 2.023 179.771 177.584 0.274 0.000 1.186 96 A CA 1.592 53.776 52.037 0.245 0.000 0.624 96 A CB -1.303 17.643 19.000 -0.091 0.000 0.822 96 A HN 0.519 nan 8.150 nan 0.000 0.444 97 W N -0.045 121.467 121.300 0.353 0.000 2.402 97 W HA -0.021 4.641 4.660 0.003 0.000 0.286 97 W C 2.074 178.678 176.519 0.141 0.000 1.221 97 W CA 1.022 58.581 57.345 0.356 0.000 1.257 97 W CB -0.392 29.361 29.460 0.489 0.000 1.120 97 W HN 0.225 nan 8.180 nan 0.000 0.551 98 L N -0.169 121.223 121.223 0.282 0.000 2.093 98 L HA -0.183 4.159 4.340 0.004 0.000 0.208 98 L C 2.661 179.543 176.870 0.020 0.000 1.085 98 L CA 1.017 55.882 54.840 0.042 0.000 0.755 98 L CB -0.675 41.414 42.059 0.049 0.000 0.904 98 L HN -0.105 nan 8.230 nan 0.000 0.435 99 R N -0.187 120.347 120.500 0.057 0.000 2.115 99 R HA -0.106 4.236 4.340 0.004 0.000 0.230 99 R C 2.127 178.440 176.300 0.022 0.000 1.111 99 R CA 0.997 57.103 56.100 0.009 0.000 0.976 99 R CB -0.771 29.522 30.300 -0.011 0.000 0.870 99 R HN 0.247 nan 8.270 nan 0.000 0.445 100 L N 0.477 121.693 121.223 -0.011 0.000 2.093 100 L HA 0.004 4.347 4.340 0.004 0.000 0.208 100 L C 2.111 178.960 176.870 -0.036 0.000 1.085 100 L CA 1.990 56.745 54.840 -0.142 0.000 0.755 100 L CB -1.040 40.683 42.059 -0.559 0.000 0.904 100 L HN 0.194 nan 8.230 nan 0.000 0.435 101 G N -1.049 107.749 108.800 -0.004 0.000 2.446 101 G HA2 -0.281 3.681 3.960 0.004 0.000 0.217 101 G HA3 -0.281 3.681 3.960 0.004 0.000 0.217 101 G C 1.457 176.374 174.900 0.030 0.000 1.168 101 G CA 0.934 46.040 45.100 0.010 0.000 0.771 101 G HN 0.523 nan 8.290 nan 0.000 0.551 102 E N 0.483 120.692 120.200 0.014 0.000 2.072 102 E HA 0.027 4.379 4.350 0.004 0.000 0.191 102 E C 2.946 179.582 176.600 0.059 0.000 0.985 102 E CA 0.649 57.066 56.400 0.029 0.000 0.801 102 E CB -0.225 29.479 29.700 0.006 0.000 0.750 102 E HN 0.383 nan 8.360 nan 0.000 0.452 103 A N 1.222 124.075 122.820 0.056 0.000 1.986 103 A HA -0.177 4.146 4.320 0.004 0.000 0.220 103 A C 2.383 180.025 177.584 0.097 0.000 1.171 103 A CA 1.782 53.863 52.037 0.074 0.000 0.640 103 A CB -0.687 18.359 19.000 0.077 0.000 0.811 103 A HN 0.258 nan 8.150 nan 0.000 0.451 104 V N -4.496 115.493 119.914 0.125 0.000 3.647 104 V HA 0.565 4.687 4.120 0.004 0.000 0.279 104 V C 1.249 177.555 176.094 0.353 0.000 1.314 104 V CA 0.772 63.230 62.300 0.264 0.000 1.125 104 V CB -0.635 31.337 31.823 0.250 0.000 0.907 104 V HN 1.508 nan 8.190 nan 0.000 0.434 105 G N 0.400 109.321 108.800 0.202 0.000 2.163 105 G HA2 -0.178 3.784 3.960 0.004 0.000 0.213 105 G HA3 -0.178 3.784 3.960 0.004 0.000 0.213 105 G C -0.203 174.748 174.900 0.086 0.000 0.991 105 G CA 0.078 45.265 45.100 0.144 0.000 0.653 105 G HN 0.536 nan 8.290 nan 0.000 0.518 106 L N 1.954 123.225 121.223 0.080 0.000 2.325 106 L HA 0.652 4.995 4.340 0.004 0.000 0.279 106 L C 1.216 178.108 176.870 0.037 0.000 1.054 106 L CA -0.335 54.542 54.840 0.061 0.000 0.804 106 L CB 1.697 43.795 42.059 0.064 0.000 1.200 106 L HN 0.374 nan 8.230 nan 0.000 0.436 107 S N 1.783 117.505 115.700 0.036 0.000 2.610 107 S HA 0.324 4.797 4.470 0.004 0.000 0.273 107 S C 1.021 175.611 174.600 -0.016 0.000 1.274 107 S CA -0.652 57.556 58.200 0.014 0.000 1.023 107 S CB 1.580 64.793 63.200 0.022 0.000 0.962 107 S HN 0.658 nan 8.310 nan 0.000 0.523 108 R N 0.895 121.378 120.500 -0.028 0.000 2.162 108 R HA -0.227 4.116 4.340 0.004 0.000 0.245 108 R C 1.845 178.121 176.300 -0.040 0.000 1.129 108 R CA 2.552 58.624 56.100 -0.047 0.000 0.940 108 R CB -0.782 29.504 30.300 -0.023 0.000 0.875 108 R HN 0.932 nan 8.270 nan 0.000 0.437 109 D N -0.140 120.252 120.400 -0.014 0.000 2.149 109 D HA -0.169 4.473 4.640 0.004 0.000 0.198 109 D C 1.363 177.651 176.300 -0.020 0.000 0.990 109 D CA 1.434 55.430 54.000 -0.007 0.000 0.839 109 D CB -0.139 40.661 40.800 0.000 0.000 0.948 109 D HN 0.165 nan 8.370 nan 0.000 0.460 110 D N -0.573 119.818 120.400 -0.014 0.000 2.116 110 D HA -0.157 4.485 4.640 0.004 0.000 0.193 110 D C 2.052 178.329 176.300 -0.039 0.000 0.998 110 D CA 0.769 54.759 54.000 -0.016 0.000 0.836 110 D CB -0.210 40.656 40.800 0.109 0.000 0.951 110 D HN 0.242 nan 8.370 nan 0.000 0.449 111 L N 0.309 121.489 121.223 -0.072 0.000 2.007 111 L HA -0.046 4.296 4.340 0.004 0.000 0.205 111 L C 2.587 179.461 176.870 0.006 0.000 1.073 111 L CA 0.873 55.611 54.840 -0.171 0.000 0.744 111 L CB -0.714 40.973 42.059 -0.619 0.000 0.898 111 L HN 0.044 nan 8.230 nan 0.000 0.435 112 L N -0.586 120.647 121.223 0.016 0.000 2.089 112 L HA -0.284 4.058 4.340 0.004 0.000 0.213 112 L C 2.585 179.545 176.870 0.150 0.000 1.079 112 L CA 1.712 56.661 54.840 0.181 0.000 0.758 112 L CB -0.762 41.359 42.059 0.102 0.000 0.891 112 L HN 0.502 nan 8.230 nan 0.000 0.433 113 S N -1.289 114.452 115.700 0.069 0.000 2.481 113 S HA -0.149 4.323 4.470 0.004 0.000 0.231 113 S C 0.970 175.603 174.600 0.055 0.000 0.996 113 S CA 0.745 58.969 58.200 0.040 0.000 0.942 113 S CB -0.051 63.137 63.200 -0.021 0.000 0.768 113 S HN 0.544 nan 8.310 nan 0.000 0.520 114 E N -0.148 120.110 120.200 0.096 0.000 3.673 114 E HA -0.290 4.062 4.350 0.004 0.000 0.309 114 E C 1.254 177.872 176.600 0.029 0.000 0.819 114 E CA 0.792 57.262 56.400 0.117 0.000 1.111 114 E CB -1.390 28.390 29.700 0.134 0.000 1.561 114 E HN 0.765 nan 8.360 nan 0.000 0.450 115 R N 0.923 121.387 120.500 -0.060 0.000 2.159 115 R HA -0.161 4.181 4.340 0.004 0.000 0.237 115 R C 1.186 177.538 176.300 0.087 0.000 1.131 115 R CA 2.218 58.268 56.100 -0.084 0.000 0.982 115 R CB -0.223 29.935 30.300 -0.236 0.000 0.868 115 R HN 0.507 nan 8.270 nan 0.000 0.453 116 H N -0.505 118.703 119.070 0.229 0.000 2.539 116 H HA 0.208 4.766 4.556 0.004 0.000 0.269 116 H C -0.165 175.280 175.328 0.195 0.000 0.980 116 H CA -0.556 55.679 56.048 0.311 0.000 1.152 116 H CB 0.750 30.639 29.762 0.211 0.000 1.407 116 H HN -0.081 nan 8.280 nan 0.000 0.564 117 V N 2.881 122.878 119.914 0.138 0.000 2.470 117 V HA -0.011 4.111 4.120 0.004 0.000 0.276 117 V C 0.371 176.190 176.094 -0.457 0.000 1.040 117 V CA -0.145 62.066 62.300 -0.148 0.000 1.008 117 V CB 0.508 32.146 31.823 -0.307 0.000 0.990 117 V HN 0.291 nan 8.190 nan 0.000 0.477 118 L N 7.792 128.652 121.223 -0.605 0.000 2.426 118 L HA 0.182 4.524 4.340 0.004 0.000 0.271 118 L C -1.112 175.290 176.870 -0.780 0.000 1.169 118 L CA -1.309 52.963 54.840 -0.946 0.000 0.836 118 L CB 0.412 42.031 42.059 -0.733 0.000 1.112 118 L HN 0.438 nan 8.230 nan 0.000 0.465 119 P HA -0.179 nan 4.420 nan 0.000 0.216 119 P C 1.436 178.187 177.300 -0.916 0.000 1.153 119 P CA 1.468 64.086 63.100 -0.802 0.000 0.858 119 P CB 0.132 31.551 31.700 -0.469 0.000 0.789 120 G N -0.496 107.995 108.800 -0.515 0.000 2.422 120 G HA2 -0.231 3.732 3.960 0.004 0.000 0.218 120 G HA3 -0.231 3.732 3.960 0.004 0.000 0.218 120 G C 1.611 176.377 174.900 -0.224 0.000 1.146 120 G CA 0.773 45.719 45.100 -0.257 0.000 0.769 120 G HN 0.180 nan 8.290 nan 0.000 0.547 121 V N 0.551 120.279 119.914 -0.310 0.000 2.307 121 V HA -0.128 3.994 4.120 0.004 0.000 0.245 121 V C 2.751 178.745 176.094 -0.166 0.000 1.045 121 V CA 2.049 64.217 62.300 -0.221 0.000 1.024 121 V CB -0.484 31.194 31.823 -0.242 0.000 0.651 121 V HN 0.400 nan 8.190 nan 0.000 0.449 122 R N -0.360 119.918 120.500 -0.370 0.000 2.091 122 R HA -0.167 4.176 4.340 0.004 0.000 0.238 122 R C 2.306 178.635 176.300 0.048 0.000 1.136 122 R CA 2.005 57.914 56.100 -0.319 0.000 0.959 122 R CB -0.355 29.593 30.300 -0.587 0.000 0.856 122 R HN 0.525 nan 8.270 nan 0.000 0.437 123 F N 0.008 119.981 119.950 0.039 0.000 2.206 123 F HA -0.063 4.466 4.527 0.003 0.000 0.298 123 F C 2.602 178.456 175.800 0.090 0.000 1.090 123 F CA 0.235 58.282 58.000 0.078 0.000 1.323 123 F CB -0.150 38.881 39.000 0.052 0.000 1.028 123 F HN 0.217 nan 8.300 nan 0.000 0.492 124 A N 0.082 123.035 122.820 0.221 0.000 1.898 124 A HA -0.107 4.216 4.320 0.004 0.000 0.216 124 A C 2.242 179.924 177.584 0.165 0.000 1.181 124 A CA 1.564 53.683 52.037 0.137 0.000 0.620 124 A CB -1.082 17.939 19.000 0.036 0.000 0.819 124 A HN 0.154 nan 8.150 nan 0.000 0.442 125 V N 0.647 120.691 119.914 0.217 0.000 2.427 125 V HA -0.208 3.914 4.120 0.004 0.000 0.248 125 V C 2.047 178.317 176.094 0.293 0.000 1.051 125 V CA 2.225 64.703 62.300 0.296 0.000 1.048 125 V CB -0.815 31.227 31.823 0.365 0.000 0.666 125 V HN 0.469 nan 8.190 nan 0.000 0.456 126 D N 0.559 121.144 120.400 0.308 0.000 2.178 126 D HA -0.091 4.551 4.640 0.004 0.000 0.201 126 D C 2.225 178.692 176.300 0.278 0.000 0.980 126 D CA 1.456 55.623 54.000 0.277 0.000 0.842 126 D CB -0.336 40.651 40.800 0.313 0.000 0.948 126 D HN 0.422 nan 8.370 nan 0.000 0.472 127 A N 0.233 123.235 122.820 0.304 0.000 1.940 127 A HA -0.252 4.070 4.320 0.004 0.000 0.219 127 A C 2.141 180.044 177.584 0.531 0.000 1.176 127 A CA 1.143 53.406 52.037 0.376 0.000 0.631 127 A CB -0.905 18.312 19.000 0.363 0.000 0.814 127 A HN 0.261 nan 8.150 nan 0.000 0.446 128 Y N 0.018 120.467 120.300 0.248 0.000 2.114 128 Y HA -0.157 4.395 4.550 0.004 0.000 0.284 128 Y C 2.116 178.188 175.900 0.286 0.000 1.143 128 Y CA 1.414 59.671 58.100 0.263 0.000 1.135 128 Y CB -0.931 37.608 38.460 0.131 0.000 0.980 128 Y HN 0.265 nan 8.280 nan 0.000 0.499 129 L N 1.299 122.637 121.223 0.191 0.000 2.013 129 L HA -0.276 4.066 4.340 0.004 0.000 0.212 129 L C 1.916 178.855 176.870 0.115 0.000 1.073 129 L CA 2.226 57.091 54.840 0.042 0.000 0.753 129 L CB -1.280 40.786 42.059 0.012 0.000 0.890 129 L HN 0.180 nan 8.230 nan 0.000 0.432 130 N N -0.912 117.903 118.700 0.192 0.000 2.166 130 N HA -0.222 4.521 4.740 0.004 0.000 0.186 130 N C 1.825 177.442 175.510 0.179 0.000 1.019 130 N CA 1.623 54.772 53.050 0.163 0.000 0.856 130 N CB -0.551 38.038 38.487 0.170 0.000 0.993 130 N HN 0.494 nan 8.380 nan 0.000 0.426 131 F N 1.809 121.857 119.950 0.164 0.000 2.102 131 F HA -0.077 4.452 4.527 0.004 0.000 0.298 131 F C 2.210 178.058 175.800 0.079 0.000 1.105 131 F CA 1.397 59.469 58.000 0.119 0.000 1.239 131 F CB -0.422 38.723 39.000 0.243 0.000 0.991 131 F HN 0.025 nan 8.300 nan 0.000 0.474 132 A N 0.576 123.479 122.820 0.139 0.000 1.972 132 A HA -0.188 4.135 4.320 0.004 0.000 0.219 132 A C 2.294 179.807 177.584 -0.118 0.000 1.169 132 A CA 1.670 53.682 52.037 -0.040 0.000 0.635 132 A CB -0.722 18.264 19.000 -0.023 0.000 0.810 132 A HN 0.492 nan 8.150 nan 0.000 0.446 133 R N -1.098 119.360 120.500 -0.070 0.000 2.115 133 R HA -0.020 4.322 4.340 0.004 0.000 0.230 133 R C 2.092 178.331 176.300 -0.103 0.000 1.111 133 R CA 1.248 57.307 56.100 -0.069 0.000 0.976 133 R CB -0.098 30.185 30.300 -0.028 0.000 0.870 133 R HN 0.413 nan 8.270 nan 0.000 0.445 134 R N -0.264 120.145 120.500 -0.152 0.000 2.191 134 R HA 0.265 4.607 4.340 0.004 0.000 0.196 134 R C 0.813 176.963 176.300 -0.249 0.000 0.991 134 R CA 0.394 56.396 56.100 -0.164 0.000 1.075 134 R CB 0.065 30.291 30.300 -0.123 0.000 1.040 134 R HN 0.036 nan 8.270 nan 0.000 0.526 135 A N 1.930 124.474 122.820 -0.461 0.000 2.406 135 A HA 0.196 4.518 4.320 0.004 0.000 0.243 135 A C 0.879 178.262 177.584 -0.335 0.000 1.082 135 A CA -0.315 51.397 52.037 -0.542 0.000 0.786 135 A CB 0.087 18.352 19.000 -1.226 0.000 1.029 135 A HN 0.560 nan 8.150 nan 0.000 0.495 136 C N 2.105 121.241 119.300 -0.273 0.000 2.703 136 C HA 0.213 4.675 4.460 0.004 0.000 0.411 136 C C 1.614 176.430 174.990 -0.290 0.000 1.290 136 C CA -0.198 58.675 59.018 -0.241 0.000 2.054 136 C CB -0.661 26.917 27.740 -0.270 0.000 2.732 136 C HN 1.023 nan 8.230 nan 0.000 0.650 137 W N 1.809 122.941 121.300 -0.281 0.000 2.374 137 W HA -0.104 4.559 4.660 0.004 0.000 0.288 137 W C 1.491 177.776 176.519 -0.391 0.000 1.218 137 W CA 1.331 58.475 57.345 -0.335 0.000 1.245 137 W CB -1.119 28.145 29.460 -0.326 0.000 1.126 137 W HN 0.784 nan 8.180 nan 0.000 0.545 138 Q N 1.170 120.266 119.800 -1.172 0.000 2.084 138 Q HA -0.157 4.186 4.340 0.004 0.000 0.202 138 Q C 2.183 177.811 176.000 -0.620 0.000 0.978 138 Q CA 2.448 57.494 55.803 -1.261 0.000 0.844 138 Q CB -0.510 27.031 28.738 -1.995 0.000 0.898 138 Q HN 0.440 nan 8.270 nan 0.000 0.426 139 E N -0.080 119.847 120.200 -0.456 0.000 2.107 139 E HA -0.106 4.246 4.350 0.004 0.000 0.191 139 E C 1.910 178.600 176.600 0.150 0.000 0.982 139 E CA 0.810 57.166 56.400 -0.074 0.000 0.809 139 E CB -0.105 29.616 29.700 0.035 0.000 0.756 139 E HN 0.380 nan 8.360 nan 0.000 0.459 140 A N 1.402 124.257 122.820 0.058 0.000 1.929 140 A HA -0.034 4.289 4.320 0.004 0.000 0.216 140 A C 2.359 180.047 177.584 0.174 0.000 1.176 140 A CA 1.446 53.624 52.037 0.236 0.000 0.628 140 A CB -0.496 18.509 19.000 0.008 0.000 0.816 140 A HN 0.278 nan 8.150 nan 0.000 0.444 141 A N -0.806 121.977 122.820 -0.062 0.000 1.877 141 A HA -0.184 4.139 4.320 0.004 0.000 0.216 141 A C 2.278 179.960 177.584 0.163 0.000 1.186 141 A CA 1.678 53.625 52.037 -0.150 0.000 0.620 141 A CB -1.343 17.337 19.000 -0.533 0.000 0.822 141 A HN 0.590 nan 8.150 nan 0.000 0.443 142 C N 0.362 119.719 119.300 0.095 0.000 2.411 142 C HA -0.109 4.353 4.460 0.004 0.000 0.279 142 C C 3.309 178.417 174.990 0.197 0.000 1.288 142 C CA 1.420 60.525 59.018 0.146 0.000 1.764 142 C CB -1.376 26.438 27.740 0.123 0.000 1.974 142 C HN 0.804 nan 8.230 nan 0.000 0.498 143 S N 1.698 117.554 115.700 0.261 0.000 2.469 143 S HA -0.149 4.324 4.470 0.004 0.000 0.238 143 S C 1.653 176.413 174.600 0.267 0.000 0.998 143 S CA 1.576 59.936 58.200 0.266 0.000 0.957 143 S CB -0.746 62.671 63.200 0.362 0.000 0.764 143 S HN 0.795 nan 8.310 nan 0.000 0.514 144 S N 2.334 118.234 115.700 0.333 0.000 2.547 144 S HA 0.005 4.477 4.470 0.004 0.000 0.235 144 S C 1.645 176.326 174.600 0.135 0.000 0.980 144 S CA 0.662 59.040 58.200 0.298 0.000 0.941 144 S CB -0.883 62.521 63.200 0.340 0.000 0.763 144 S HN 0.714 nan 8.310 nan 0.000 0.532 145 L N 1.558 122.820 121.223 0.065 0.000 2.552 145 L HA 0.195 4.537 4.340 0.004 0.000 0.227 145 L C 1.978 178.633 176.870 -0.358 0.000 1.146 145 L CA 1.323 56.110 54.840 -0.088 0.000 0.858 145 L CB -2.008 40.012 42.059 -0.065 0.000 0.969 145 L HN 0.361 nan 8.230 nan 0.000 0.451 146 T N -3.772 110.607 114.554 -0.291 0.000 2.929 146 T HA -0.197 4.155 4.350 0.004 0.000 0.271 146 T C 1.609 176.046 174.700 -0.437 0.000 1.085 146 T CA 1.369 63.153 62.100 -0.527 0.000 1.125 146 T CB -0.612 68.310 68.868 0.089 0.000 0.874 146 T HN 0.604 nan 8.240 nan 0.000 0.494 147 E N 0.699 120.807 120.200 -0.153 0.000 2.267 147 E HA -0.044 4.308 4.350 0.004 0.000 0.197 147 E C 1.764 178.269 176.600 -0.158 0.000 0.998 147 E CA 0.649 57.026 56.400 -0.038 0.000 0.830 147 E CB -0.355 29.368 29.700 0.037 0.000 0.751 147 E HN 0.577 nan 8.360 nan 0.000 0.491 148 L N -0.228 120.790 121.223 -0.341 0.000 2.456 148 L HA -0.094 4.248 4.340 0.004 0.000 0.224 148 L C 1.320 178.078 176.870 -0.187 0.000 1.148 148 L CA 0.610 55.288 54.840 -0.271 0.000 0.825 148 L CB -0.182 41.707 42.059 -0.284 0.000 0.937 148 L HN 0.214 nan 8.230 nan 0.000 0.450 149 F N -0.093 119.655 119.950 -0.338 0.000 2.727 149 F HA 0.246 4.775 4.527 0.004 0.000 0.302 149 F C 1.696 177.224 175.800 -0.453 0.000 1.097 149 F CA -0.806 56.859 58.000 -0.559 0.000 1.330 149 F CB 0.025 38.316 39.000 -1.182 0.000 1.084 149 F HN -0.029 nan 8.300 nan 0.000 0.578 150 A N 1.514 124.307 122.820 -0.046 0.000 2.492 150 A HA 0.228 4.550 4.320 0.004 0.000 0.236 150 A C -1.630 176.043 177.584 0.148 0.000 1.078 150 A CA -1.037 51.105 52.037 0.174 0.000 0.773 150 A CB -0.408 18.710 19.000 0.197 0.000 1.023 150 A HN -0.032 nan 8.150 nan 0.000 0.504 151 P HA -0.013 nan 4.420 nan 0.000 0.281 151 P C 0.546 177.930 177.300 0.141 0.000 1.274 151 P CA 0.042 63.245 63.100 0.173 0.000 0.794 151 P CB 0.170 32.011 31.700 0.235 0.000 1.201 152 Q N -0.072 119.814 119.800 0.143 0.000 2.466 152 Q HA 0.108 4.451 4.340 0.004 0.000 0.210 152 Q C 0.076 176.139 176.000 0.106 0.000 0.961 152 Q CA 0.163 56.034 55.803 0.113 0.000 0.953 152 Q CB -0.716 28.091 28.738 0.114 0.000 1.011 152 Q HN 0.318 nan 8.270 nan 0.000 0.516 153 I N 2.311 122.957 120.570 0.128 0.000 6.480 153 I HA -0.280 3.892 4.170 0.004 0.000 0.126 153 I C -0.111 176.045 176.117 0.065 0.000 1.824 153 I CA 0.418 61.763 61.300 0.077 0.000 2.046 153 I CB -2.239 35.767 38.000 0.010 0.000 3.493 153 I HN 0.600 nan 8.210 nan 0.000 0.172 154 H N 2.761 121.883 119.070 0.087 0.000 3.192 154 H HA 0.094 4.652 4.556 0.004 0.000 0.295 154 H C 0.823 176.201 175.328 0.083 0.000 0.943 154 H CA 0.593 56.703 56.048 0.103 0.000 1.416 154 H CB 0.712 30.573 29.762 0.166 0.000 1.434 154 H HN 0.410 nan 8.280 nan 0.000 0.565 155 Q N 2.998 122.785 119.800 -0.022 0.000 2.063 155 Q HA -0.012 4.330 4.340 0.004 0.000 0.234 155 Q C 1.293 177.320 176.000 0.046 0.000 0.748 155 Q CA 0.730 56.497 55.803 -0.060 0.000 0.915 155 Q CB 0.368 29.061 28.738 -0.075 0.000 1.188 155 Q HN 0.828 nan 8.270 nan 0.000 0.456 156 S N 0.683 116.434 115.700 0.085 0.000 2.803 156 S HA 0.128 4.600 4.470 0.004 0.000 0.226 156 S C 0.511 175.175 174.600 0.107 0.000 0.962 156 S CA -0.118 58.131 58.200 0.082 0.000 0.968 156 S CB -0.065 63.181 63.200 0.077 0.000 0.786 156 S HN 0.065 nan 8.310 nan 0.000 0.527 157 R N 0.809 121.404 120.500 0.159 0.000 2.415 157 R HA 0.360 4.702 4.340 0.004 0.000 0.292 157 R C -0.279 176.115 176.300 0.156 0.000 1.295 157 R CA -0.374 55.833 56.100 0.179 0.000 1.137 157 R CB 1.083 31.570 30.300 0.311 0.000 1.135 157 R HN 0.266 nan 8.270 nan 0.000 0.560 158 L N 1.046 122.312 121.223 0.073 0.000 2.354 158 L HA 0.109 4.451 4.340 0.004 0.000 0.212 158 L C 0.710 177.572 176.870 -0.013 0.000 1.091 158 L CA 1.474 56.343 54.840 0.049 0.000 0.828 158 L CB 0.380 42.454 42.059 0.025 0.000 0.973 158 L HN 0.337 nan 8.230 nan 0.000 0.461 159 D N -0.943 119.423 120.400 -0.057 0.000 2.504 159 D HA 0.024 4.666 4.640 0.004 0.000 0.243 159 D C 1.620 177.705 176.300 -0.358 0.000 1.203 159 D CA 0.790 54.676 54.000 -0.189 0.000 0.847 159 D CB 0.261 40.966 40.800 -0.158 0.000 0.973 159 D HN 0.470 nan 8.370 nan 0.000 0.490 160 S N -1.620 113.962 115.700 -0.197 0.000 2.694 160 S HA 0.025 4.497 4.470 0.004 0.000 0.225 160 S C 1.452 176.029 174.600 -0.038 0.000 1.012 160 S CA -0.212 57.902 58.200 -0.144 0.000 0.896 160 S CB -0.044 63.225 63.200 0.115 0.000 0.838 160 S HN 0.226 nan 8.310 nan 0.000 0.604 161 W N 1.677 122.893 121.300 -0.140 0.000 3.008 161 W HA 0.437 5.099 4.660 0.004 0.000 0.259 161 W C -1.424 174.954 176.519 -0.235 0.000 1.045 161 W CA 0.370 57.626 57.345 -0.148 0.000 1.814 161 W CB -0.957 28.297 29.460 -0.343 0.000 1.089 161 W HN 0.279 nan 8.180 nan 0.000 0.606 162 P HA -0.212 nan 4.420 nan 0.000 0.218 162 P C 1.638 178.857 177.300 -0.135 0.000 1.148 162 P CA 1.819 64.835 63.100 -0.138 0.000 0.822 162 P CB 0.031 31.669 31.700 -0.102 0.000 0.784 163 Q N -1.262 118.441 119.800 -0.161 0.000 2.049 163 Q HA -0.167 4.175 4.340 0.004 0.000 0.198 163 Q C 2.215 178.073 176.000 -0.235 0.000 0.971 163 Q CA 1.623 57.303 55.803 -0.206 0.000 0.833 163 Q CB -0.872 27.695 28.738 -0.284 0.000 0.896 163 Q HN 0.506 nan 8.270 nan 0.000 0.434 164 H N -1.707 117.154 119.070 -0.348 0.000 2.387 164 H HA -0.130 4.429 4.556 0.004 0.000 0.299 164 H C -0.032 174.804 175.328 -0.821 0.000 1.090 164 H CA 0.826 56.477 56.048 -0.661 0.000 1.332 164 H CB 0.229 29.410 29.762 -0.968 0.000 1.386 164 H HN 0.142 nan 8.280 nan 0.000 0.516 165 Y N -0.932 119.253 120.300 -0.193 0.000 2.749 165 Y HA 0.230 4.782 4.550 0.003 0.000 0.343 165 Y C -2.012 173.621 175.900 -0.445 0.000 1.015 165 Y CA -2.565 55.309 58.100 -0.377 0.000 1.270 165 Y CB 1.240 39.276 38.460 -0.708 0.000 1.097 165 Y HN 0.037 nan 8.280 nan 0.000 0.571 166 P HA -0.157 nan 4.420 nan 0.000 0.222 166 P C 1.333 178.631 177.300 -0.004 0.000 1.147 166 P CA 1.313 64.391 63.100 -0.037 0.000 0.790 166 P CB 0.040 31.765 31.700 0.040 0.000 0.780 167 W N -1.049 120.291 121.300 0.067 0.000 2.699 167 W HA 0.157 4.819 4.660 0.004 0.000 0.249 167 W C 0.038 176.590 176.519 0.056 0.000 1.280 167 W CA -0.221 57.154 57.345 0.051 0.000 1.345 167 W CB -1.307 28.178 29.460 0.041 0.000 1.128 167 W HN -0.113 nan 8.180 nan 0.000 0.642 168 I N 3.213 123.508 120.570 -0.459 0.000 2.396 168 I HA 0.046 4.219 4.170 0.004 0.000 0.289 168 I C 0.731 176.794 176.117 -0.091 0.000 1.056 168 I CA -0.036 61.056 61.300 -0.347 0.000 1.365 168 I CB 0.616 38.301 38.000 -0.525 0.000 1.407 168 I HN -0.304 nan 8.210 nan 0.000 0.509 169 K N 6.227 126.636 120.400 0.015 0.000 2.447 169 K HA 0.006 4.329 4.320 0.004 0.000 0.281 169 K C 0.796 177.449 176.600 0.089 0.000 1.031 169 K CA 0.017 56.338 56.287 0.056 0.000 1.019 169 K CB 0.830 33.375 32.500 0.076 0.000 0.918 169 K HN 0.585 nan 8.250 nan 0.000 0.476 170 E N 2.303 122.554 120.200 0.086 0.000 2.106 170 E HA -0.223 4.129 4.350 0.004 0.000 0.192 170 E C 1.616 178.339 176.600 0.205 0.000 0.984 170 E CA 1.098 57.582 56.400 0.141 0.000 0.806 170 E CB 0.239 29.983 29.700 0.073 0.000 0.750 170 E HN 0.586 nan 8.360 nan 0.000 0.458 171 E N -0.181 120.105 120.200 0.144 0.000 2.021 171 E HA -0.203 4.149 4.350 0.004 0.000 0.200 171 E C 2.093 178.845 176.600 0.253 0.000 1.015 171 E CA 1.459 57.961 56.400 0.170 0.000 0.824 171 E CB -0.296 29.464 29.700 0.100 0.000 0.762 171 E HN 0.280 nan 8.360 nan 0.000 0.454 172 G N -0.311 108.598 108.800 0.181 0.000 2.440 172 G HA2 -0.328 3.634 3.960 0.004 0.000 0.218 172 G HA3 -0.328 3.634 3.960 0.004 0.000 0.218 172 G C 1.417 176.446 174.900 0.215 0.000 1.154 172 G CA 1.108 46.306 45.100 0.165 0.000 0.767 172 G HN 0.437 nan 8.290 nan 0.000 0.552 173 Y N 0.599 120.962 120.300 0.104 0.000 2.274 173 Y HA -0.041 4.511 4.550 0.004 0.000 0.290 173 Y C 2.190 178.185 175.900 0.159 0.000 1.145 173 Y CA 1.574 59.713 58.100 0.066 0.000 1.203 173 Y CB -0.332 38.146 38.460 0.030 0.000 0.984 173 Y HN 0.219 nan 8.280 nan 0.000 0.533 174 F N -0.952 119.013 119.950 0.025 0.000 2.219 174 F HA -0.116 4.413 4.527 0.004 0.000 0.294 174 F C 2.160 177.914 175.800 -0.076 0.000 1.086 174 F CA 1.274 59.238 58.000 -0.061 0.000 1.330 174 F CB -1.113 37.915 39.000 0.046 0.000 1.047 174 F HN 0.079 nan 8.300 nan 0.000 0.495 175 Y N 0.159 120.392 120.300 -0.112 0.000 2.207 175 Y HA -0.306 4.247 4.550 0.004 0.000 0.287 175 Y C 2.220 177.943 175.900 -0.295 0.000 1.156 175 Y CA 2.162 60.127 58.100 -0.224 0.000 1.182 175 Y CB -0.772 37.678 38.460 -0.017 0.000 0.979 175 Y HN 0.283 nan 8.280 nan 0.000 0.521 176 F N 0.669 120.469 119.950 -0.250 0.000 2.113 176 F HA -0.149 4.380 4.527 0.004 0.000 0.297 176 F C 2.284 177.740 175.800 -0.573 0.000 1.103 176 F CA 1.624 59.383 58.000 -0.401 0.000 1.248 176 F CB -0.409 38.317 39.000 -0.457 0.000 0.999 176 F HN -0.184 nan 8.300 nan 0.000 0.475 177 R N 0.227 120.304 120.500 -0.705 0.000 2.148 177 R HA -0.116 4.226 4.340 0.004 0.000 0.227 177 R C 2.576 178.455 176.300 -0.702 0.000 1.103 177 R CA 1.293 56.932 56.100 -0.768 0.000 0.983 177 R CB -0.964 28.957 30.300 -0.631 0.000 0.874 177 R HN 0.490 nan 8.270 nan 0.000 0.451 178 S N 0.228 115.458 115.700 -0.783 0.000 2.421 178 S HA -0.083 4.389 4.470 0.004 0.000 0.224 178 S C 2.055 176.281 174.600 -0.624 0.000 1.035 178 S CA 0.457 58.222 58.200 -0.724 0.000 0.953 178 S CB 0.082 62.706 63.200 -0.960 0.000 0.810 178 S HN 0.106 nan 8.310 nan 0.000 0.497 179 R N 0.950 121.007 120.500 -0.739 0.000 2.096 179 R HA 0.186 4.529 4.340 0.004 0.000 0.235 179 R C 2.217 178.261 176.300 -0.428 0.000 1.127 179 R CA 1.523 57.274 56.100 -0.581 0.000 0.968 179 R CB -0.697 29.255 30.300 -0.580 0.000 0.861 179 R HN 0.498 nan 8.270 nan 0.000 0.440 180 L N 0.030 120.942 121.223 -0.519 0.000 2.156 180 L HA -0.062 4.280 4.340 0.004 0.000 0.208 180 L C 2.039 178.734 176.870 -0.292 0.000 1.095 180 L CA 1.453 56.047 54.840 -0.411 0.000 0.770 180 L CB -0.462 41.237 42.059 -0.599 0.000 0.914 180 L HN 0.351 nan 8.230 nan 0.000 0.439 181 S N -1.367 114.141 115.700 -0.319 0.000 2.547 181 S HA -0.210 4.262 4.470 0.004 0.000 0.235 181 S C 1.547 176.040 174.600 -0.178 0.000 0.980 181 S CA 0.538 58.604 58.200 -0.223 0.000 0.941 181 S CB -0.214 62.849 63.200 -0.229 0.000 0.763 181 S HN 0.448 nan 8.310 nan 0.000 0.532 182 Q N 0.984 120.665 119.800 -0.198 0.000 2.212 182 Q HA 0.498 4.840 4.340 0.004 0.000 0.213 182 Q C 0.166 176.096 176.000 -0.116 0.000 0.874 182 Q CA -0.404 55.307 55.803 -0.153 0.000 0.965 182 Q CB 0.134 28.767 28.738 -0.175 0.000 1.074 182 Q HN 0.694 nan 8.270 nan 0.000 0.473 183 A N 0.543 123.301 122.820 -0.104 0.000 2.425 183 A HA 0.143 4.466 4.320 0.004 0.000 0.249 183 A C 0.428 177.974 177.584 -0.063 0.000 1.084 183 A CA -0.254 51.738 52.037 -0.075 0.000 0.781 183 A CB 0.342 19.305 19.000 -0.061 0.000 1.019 183 A HN 0.406 nan 8.150 nan 0.000 0.490 184 N N 0.334 119.000 118.700 -0.057 0.000 2.205 184 N HA 0.022 4.764 4.740 0.004 0.000 0.201 184 N C 0.230 175.705 175.510 -0.059 0.000 1.128 184 N CA 0.053 53.073 53.050 -0.051 0.000 0.867 184 N CB 0.301 38.765 38.487 -0.038 0.000 0.996 184 N HN 0.821 nan 8.380 nan 0.000 0.503 185 R N 1.042 121.497 120.500 -0.076 0.000 2.543 185 R HA 0.151 4.493 4.340 0.004 0.000 0.277 185 R C -0.448 175.806 176.300 -0.078 0.000 1.074 185 R CA -0.371 55.666 56.100 -0.104 0.000 1.076 185 R CB 0.397 30.605 30.300 -0.153 0.000 0.993 185 R HN -0.231 nan 8.270 nan 0.000 0.459 186 D N 3.604 123.961 120.400 -0.071 0.000 2.383 186 D HA 0.027 4.669 4.640 0.004 0.000 0.245 186 D C 0.859 177.156 176.300 -0.005 0.000 1.263 186 D CA -0.427 53.554 54.000 -0.031 0.000 0.936 186 D CB 0.962 41.740 40.800 -0.036 0.000 1.053 186 D HN 0.455 nan 8.370 nan 0.000 0.507 187 V N 3.225 123.131 119.914 -0.013 0.000 2.688 187 V HA -0.188 3.934 4.120 0.004 0.000 0.256 187 V C 2.123 178.232 176.094 0.026 0.000 1.084 187 V CA 1.534 63.831 62.300 -0.005 0.000 1.103 187 V CB -0.659 31.158 31.823 -0.010 0.000 0.688 187 V HN 0.524 nan 8.190 nan 0.000 0.480 188 E N -0.684 119.546 120.200 0.050 0.000 2.371 188 E HA -0.125 4.227 4.350 0.004 0.000 0.194 188 E C 2.068 178.767 176.600 0.165 0.000 1.012 188 E CA 0.337 56.782 56.400 0.075 0.000 0.860 188 E CB -0.269 29.465 29.700 0.056 0.000 0.811 188 E HN 0.764 nan 8.360 nan 0.000 0.502 189 H N -0.920 118.200 119.070 0.082 0.000 2.357 189 H HA -0.169 4.389 4.556 0.004 0.000 0.296 189 H C 1.911 177.373 175.328 0.224 0.000 1.108 189 H CA 1.154 57.302 56.048 0.167 0.000 1.273 189 H CB 0.024 29.912 29.762 0.210 0.000 1.367 189 H HN 0.316 nan 8.280 nan 0.000 0.498 190 G N 0.812 109.774 108.800 0.269 0.000 2.446 190 G HA2 -0.286 3.676 3.960 0.004 0.000 0.217 190 G HA3 -0.286 3.676 3.960 0.004 0.000 0.217 190 G C 1.666 176.657 174.900 0.152 0.000 1.168 190 G CA 0.872 46.090 45.100 0.198 0.000 0.771 190 G HN 0.375 nan 8.290 nan 0.000 0.551 191 L N 1.326 122.620 121.223 0.119 0.000 2.017 191 L HA 0.175 4.517 4.340 0.004 0.000 0.208 191 L C 3.101 180.057 176.870 0.143 0.000 1.073 191 L CA 2.186 57.082 54.840 0.093 0.000 0.745 191 L CB -0.742 41.345 42.059 0.045 0.000 0.894 191 L HN 0.241 nan 8.230 nan 0.000 0.432 192 A N -0.737 122.188 122.820 0.174 0.000 1.908 192 A HA -0.222 4.100 4.320 0.004 0.000 0.218 192 A C 2.274 179.989 177.584 0.219 0.000 1.181 192 A CA 2.076 54.228 52.037 0.192 0.000 0.627 192 A CB -0.998 18.128 19.000 0.211 0.000 0.818 192 A HN 0.469 nan 8.150 nan 0.000 0.445 193 L N -0.457 120.911 121.223 0.242 0.000 2.027 193 L HA -0.060 4.282 4.340 0.004 0.000 0.206 193 L C 2.835 179.829 176.870 0.207 0.000 1.074 193 L CA 1.963 56.925 54.840 0.203 0.000 0.745 193 L CB -0.603 41.533 42.059 0.128 0.000 0.898 193 L HN 0.361 nan 8.230 nan 0.000 0.433 194 A N -0.823 122.131 122.820 0.223 0.000 1.940 194 A HA -0.283 4.040 4.320 0.004 0.000 0.219 194 A C 2.340 180.170 177.584 0.410 0.000 1.176 194 A CA 2.165 54.404 52.037 0.336 0.000 0.631 194 A CB -0.508 18.679 19.000 0.311 0.000 0.814 194 A HN 0.460 nan 8.150 nan 0.000 0.446 195 K N -0.568 120.027 120.400 0.324 0.000 2.057 195 K HA 0.041 4.363 4.320 0.004 0.000 0.206 195 K C 2.299 179.009 176.600 0.183 0.000 1.050 195 K CA 1.103 57.572 56.287 0.302 0.000 0.935 195 K CB -0.273 32.358 32.500 0.218 0.000 0.715 195 K HN 0.437 nan 8.250 nan 0.000 0.439 196 A N 0.119 123.041 122.820 0.170 0.000 1.897 196 A HA -0.166 4.156 4.320 0.004 0.000 0.215 196 A C 2.062 179.714 177.584 0.112 0.000 1.181 196 A CA 1.226 53.341 52.037 0.130 0.000 0.620 196 A CB -0.589 18.501 19.000 0.150 0.000 0.821 196 A HN 0.451 nan 8.150 nan 0.000 0.443 197 Y N 0.131 120.437 120.300 0.011 0.000 2.269 197 Y HA 0.010 4.562 4.550 0.004 0.000 0.294 197 Y C 0.906 176.757 175.900 -0.081 0.000 1.120 197 Y CA 0.265 58.333 58.100 -0.055 0.000 1.159 197 Y CB -0.333 38.058 38.460 -0.115 0.000 1.024 197 Y HN 0.237 nan 8.280 nan 0.000 0.532 198 C N 3.863 123.066 119.300 -0.161 0.000 2.305 198 C HA 0.202 4.664 4.460 0.004 0.000 0.378 198 C C 0.277 175.017 174.990 -0.416 0.000 1.047 198 C CA -0.266 58.513 59.018 -0.398 0.000 1.385 198 C CB -1.771 25.738 27.740 -0.384 0.000 1.825 198 C HN 0.584 nan 8.230 nan 0.000 0.508 199 D N 0.363 120.547 120.400 -0.360 0.000 2.501 199 D HA 0.116 4.758 4.640 0.004 0.000 0.226 199 D C 0.352 176.515 176.300 -0.228 0.000 1.198 199 D CA 0.019 53.869 54.000 -0.249 0.000 0.830 199 D CB -0.003 40.693 40.800 -0.174 0.000 1.014 199 D HN 0.554 nan 8.370 nan 0.000 0.496 200 S N -2.043 113.498 115.700 -0.266 0.000 2.618 200 S HA 0.692 5.165 4.470 0.004 0.000 0.277 200 S C 1.122 175.600 174.600 -0.204 0.000 1.138 200 S CA -0.419 57.662 58.200 -0.198 0.000 0.844 200 S CB 1.635 64.735 63.200 -0.168 0.000 1.127 200 S HN 0.034 nan 8.310 nan 0.000 0.474 201 A N 1.497 124.233 122.820 -0.139 0.000 1.883 201 A HA -0.121 4.201 4.320 0.004 0.000 0.217 201 A C 2.090 179.615 177.584 -0.099 0.000 1.186 201 A CA 1.877 53.850 52.037 -0.108 0.000 0.624 201 A CB -1.092 17.870 19.000 -0.063 0.000 0.822 201 A HN 0.931 nan 8.150 nan 0.000 0.444 202 E N 0.805 120.950 120.200 -0.091 0.000 2.085 202 E HA -0.224 4.128 4.350 0.004 0.000 0.194 202 E C 1.721 178.274 176.600 -0.078 0.000 0.994 202 E CA 1.569 57.928 56.400 -0.069 0.000 0.801 202 E CB -0.609 29.055 29.700 -0.061 0.000 0.743 202 E HN 0.697 nan 8.360 nan 0.000 0.453 203 K N 0.571 120.889 120.400 -0.138 0.000 2.148 203 K HA -0.088 4.234 4.320 0.004 0.000 0.204 203 K C 2.406 178.942 176.600 -0.107 0.000 1.050 203 K CA 1.132 57.331 56.287 -0.148 0.000 0.942 203 K CB -0.049 32.263 32.500 -0.313 0.000 0.724 203 K HN 0.172 nan 8.250 nan 0.000 0.446 204 Q N 0.282 119.964 119.800 -0.196 0.000 2.083 204 Q HA -0.059 4.284 4.340 0.004 0.000 0.198 204 Q C 1.833 177.900 176.000 0.110 0.000 0.969 204 Q CA 0.910 56.582 55.803 -0.218 0.000 0.838 204 Q CB 0.084 28.542 28.738 -0.466 0.000 0.900 204 Q HN 0.267 nan 8.270 nan 0.000 0.436 205 N N 0.672 119.401 118.700 0.048 0.000 2.120 205 N HA -0.171 4.572 4.740 0.004 0.000 0.188 205 N C 1.646 177.210 175.510 0.090 0.000 1.024 205 N CA 1.092 54.190 53.050 0.079 0.000 0.852 205 N CB -0.198 38.310 38.487 0.036 0.000 1.003 205 N HN 0.162 nan 8.380 nan 0.000 0.424 206 R N 0.245 120.786 120.500 0.069 0.000 2.081 206 R HA -0.039 4.304 4.340 0.004 0.000 0.235 206 R C 2.116 178.495 176.300 0.132 0.000 1.131 206 R CA 1.182 57.331 56.100 0.082 0.000 0.960 206 R CB -0.167 30.173 30.300 0.067 0.000 0.856 206 R HN 0.056 nan 8.270 nan 0.000 0.436 207 M N 0.360 120.072 119.600 0.187 0.000 2.213 207 M HA -0.068 4.414 4.480 0.004 0.000 0.263 207 M C 1.625 178.061 176.300 0.225 0.000 1.062 207 M CA 1.544 56.996 55.300 0.253 0.000 1.105 207 M CB -0.020 32.819 32.600 0.398 0.000 1.385 207 M HN 0.224 nan 8.290 nan 0.000 0.417 208 L N -0.717 120.640 121.223 0.224 0.000 2.156 208 L HA -0.147 4.195 4.340 0.004 0.000 0.208 208 L C 2.315 179.262 176.870 0.129 0.000 1.095 208 L CA 1.257 56.201 54.840 0.174 0.000 0.770 208 L CB -0.538 41.628 42.059 0.178 0.000 0.914 208 L HN 0.313 nan 8.230 nan 0.000 0.439 209 E N 0.739 121.003 120.200 0.107 0.000 2.107 209 E HA -0.172 4.180 4.350 0.004 0.000 0.191 209 E C 2.119 178.764 176.600 0.074 0.000 0.982 209 E CA 1.059 57.502 56.400 0.072 0.000 0.809 209 E CB -0.065 29.663 29.700 0.047 0.000 0.756 209 E HN 0.383 nan 8.360 nan 0.000 0.459 210 I N 0.317 120.933 120.570 0.077 0.000 2.286 210 I HA -0.237 3.935 4.170 0.004 0.000 0.248 210 I C 2.333 178.528 176.117 0.130 0.000 1.115 210 I CA 0.747 62.073 61.300 0.044 0.000 1.392 210 I CB -0.129 37.916 38.000 0.076 0.000 1.065 210 I HN 0.242 nan 8.210 nan 0.000 0.418 211 L N 0.081 121.388 121.223 0.140 0.000 2.056 211 L HA -0.253 4.090 4.340 0.004 0.000 0.207 211 L C 2.630 179.590 176.870 0.150 0.000 1.078 211 L CA 1.321 56.253 54.840 0.154 0.000 0.749 211 L CB -0.231 41.931 42.059 0.173 0.000 0.901 211 L HN 0.269 nan 8.230 nan 0.000 0.433 212 Q N -0.169 119.708 119.800 0.128 0.000 2.096 212 Q HA -0.288 4.054 4.340 0.004 0.000 0.204 212 Q C 1.939 177.984 176.000 0.074 0.000 0.982 212 Q CA 2.149 57.997 55.803 0.075 0.000 0.850 212 Q CB -0.598 28.152 28.738 0.019 0.000 0.901 212 Q HN 0.506 nan 8.270 nan 0.000 0.422 213 F N 0.962 120.868 119.950 -0.073 0.000 2.126 213 F HA -0.216 4.313 4.527 0.004 0.000 0.299 213 F C 1.977 177.712 175.800 -0.109 0.000 1.096 213 F CA 2.111 60.044 58.000 -0.110 0.000 1.255 213 F CB -0.376 38.505 39.000 -0.198 0.000 0.997 213 F HN 0.086 nan 8.300 nan 0.000 0.479 214 K N 0.721 120.980 120.400 -0.236 0.000 2.097 214 K HA -0.105 4.217 4.320 0.004 0.000 0.206 214 K C 1.890 178.369 176.600 -0.201 0.000 1.049 214 K CA 1.864 57.909 56.287 -0.403 0.000 0.933 214 K CB -0.571 31.805 32.500 -0.207 0.000 0.717 214 K HN 0.502 nan 8.250 nan 0.000 0.442 215 L N 0.427 121.648 121.223 -0.004 0.000 2.109 215 L HA -0.124 4.218 4.340 0.004 0.000 0.207 215 L C 1.679 178.598 176.870 0.082 0.000 1.086 215 L CA 1.096 56.018 54.840 0.136 0.000 0.760 215 L CB -0.417 41.784 42.059 0.237 0.000 0.910 215 L HN 0.181 nan 8.230 nan 0.000 0.437 216 D N 0.327 120.712 120.400 -0.024 0.000 2.144 216 D HA -0.145 4.497 4.640 0.004 0.000 0.199 216 D C 2.270 178.553 176.300 -0.028 0.000 0.984 216 D CA 1.192 55.184 54.000 -0.015 0.000 0.834 216 D CB -0.049 40.728 40.800 -0.039 0.000 0.955 216 D HN 0.297 nan 8.370 nan 0.000 0.465 217 I N 0.244 120.699 120.570 -0.191 0.000 2.179 217 I HA -0.257 3.916 4.170 0.004 0.000 0.242 217 I C 2.020 178.045 176.117 -0.153 0.000 1.088 217 I CA 0.604 61.778 61.300 -0.209 0.000 1.357 217 I CB -0.044 37.720 38.000 -0.392 0.000 1.051 217 I HN 0.002 nan 8.210 nan 0.000 0.409 218 L N -0.274 120.850 121.223 -0.166 0.000 2.046 218 L HA -0.237 4.105 4.340 0.004 0.000 0.208 218 L C 2.165 178.957 176.870 -0.130 0.000 1.077 218 L CA 1.759 56.447 54.840 -0.254 0.000 0.747 218 L CB -1.376 40.554 42.059 -0.216 0.000 0.896 218 L HN 0.460 nan 8.230 nan 0.000 0.432 219 W N -0.284 120.959 121.300 -0.097 0.000 2.358 219 W HA -0.216 4.446 4.660 0.003 0.000 0.303 219 W C 2.721 179.214 176.519 -0.043 0.000 1.208 219 W CA 1.804 59.153 57.345 0.007 0.000 1.274 219 W CB -0.272 29.243 29.460 0.091 0.000 1.138 219 W HN 0.246 nan 8.180 nan 0.000 0.515 220 S N 0.319 116.129 115.700 0.184 0.000 2.402 220 S HA -0.195 4.277 4.470 0.004 0.000 0.229 220 S C 1.929 176.490 174.600 -0.066 0.000 1.021 220 S CA 1.482 59.733 58.200 0.086 0.000 0.974 220 S CB -0.320 62.925 63.200 0.074 0.000 0.800 220 S HN 0.233 nan 8.310 nan 0.000 0.484 221 M N 0.545 120.058 119.600 -0.145 0.000 2.108 221 M HA -0.084 4.398 4.480 0.004 0.000 0.261 221 M C 1.941 178.053 176.300 -0.313 0.000 1.066 221 M CA 1.544 56.710 55.300 -0.223 0.000 1.107 221 M CB -0.470 31.969 32.600 -0.268 0.000 1.356 221 M HN 0.322 nan 8.290 nan 0.000 0.406 222 L N -0.597 120.363 121.223 -0.439 0.000 2.240 222 L HA -0.161 4.182 4.340 0.004 0.000 0.211 222 L C 1.851 178.395 176.870 -0.542 0.000 1.106 222 L CA 0.508 54.932 54.840 -0.693 0.000 0.793 222 L CB -0.700 40.623 42.059 -1.227 0.000 0.927 222 L HN 0.237 nan 8.230 nan 0.000 0.446 223 D N 0.664 120.916 120.400 -0.248 0.000 2.117 223 D HA -0.175 4.468 4.640 0.004 0.000 0.197 223 D C 2.268 178.504 176.300 -0.106 0.000 0.987 223 D CA 1.592 55.593 54.000 0.002 0.000 0.829 223 D CB -0.001 40.872 40.800 0.122 0.000 0.961 223 D HN 0.303 nan 8.370 nan 0.000 0.460 224 A N 0.632 123.345 122.820 -0.177 0.000 1.902 224 A HA -0.158 4.164 4.320 0.004 0.000 0.217 224 A C 2.281 179.655 177.584 -0.351 0.000 1.181 224 A CA 1.354 53.246 52.037 -0.241 0.000 0.623 224 A CB -0.527 18.319 19.000 -0.258 0.000 0.818 224 A HN 0.163 nan 8.150 nan 0.000 0.443 225 M N -1.021 118.338 119.600 -0.401 0.000 2.132 225 M HA -0.119 4.363 4.480 0.004 0.000 0.263 225 M C 2.255 178.363 176.300 -0.319 0.000 1.065 225 M CA 1.870 56.885 55.300 -0.475 0.000 1.122 225 M CB -0.782 31.445 32.600 -0.621 0.000 1.365 225 M HN 0.409 nan 8.290 nan 0.000 0.411 226 T N 0.656 115.096 114.554 -0.190 0.000 2.652 226 T HA -0.150 4.203 4.350 0.004 0.000 0.267 226 T C 1.841 176.555 174.700 0.022 0.000 1.039 226 T CA 1.256 63.432 62.100 0.128 0.000 1.153 226 T CB -0.118 68.863 68.868 0.188 0.000 0.863 226 T HN 0.208 nan 8.240 nan 0.000 0.428 227 M N 1.126 120.680 119.600 -0.076 0.000 2.082 227 M HA -0.050 4.432 4.480 0.004 0.000 0.258 227 M C 2.615 178.804 176.300 -0.185 0.000 1.069 227 M CA 1.661 56.892 55.300 -0.116 0.000 1.102 227 M CB -1.465 31.050 32.600 -0.142 0.000 1.336 227 M HN 0.326 nan 8.290 nan 0.000 0.404 228 A N -1.860 120.761 122.820 -0.331 0.000 1.872 228 A HA -0.130 4.192 4.320 0.004 0.000 0.214 228 A C 1.836 179.258 177.584 -0.269 0.000 1.187 228 A CA 1.243 53.003 52.037 -0.461 0.000 0.614 228 A CB -0.738 17.697 19.000 -0.941 0.000 0.826 228 A HN 0.573 nan 8.150 nan 0.000 0.442 229 Y N -2.264 118.063 120.300 0.046 0.000 2.462 229 Y HA 0.419 4.971 4.550 0.004 0.000 0.253 229 Y C 2.382 178.345 175.900 0.106 0.000 1.095 229 Y CA 0.158 58.316 58.100 0.096 0.000 1.283 229 Y CB 0.408 38.973 38.460 0.176 0.000 1.138 229 Y HN 0.333 nan 8.280 nan 0.000 0.522 230 A N -0.446 122.519 122.820 0.241 0.000 2.055 230 A HA 0.253 4.576 4.320 0.004 0.000 0.205 230 A C 1.329 178.953 177.584 0.067 0.000 1.235 230 A CA 0.412 52.538 52.037 0.148 0.000 0.822 230 A CB -0.178 18.927 19.000 0.175 0.000 0.903 230 A HN 0.370 nan 8.150 nan 0.000 0.473 231 L N -0.953 120.290 121.223 0.032 0.000 2.808 231 L HA 0.196 4.538 4.340 0.004 0.000 0.246 231 L C 0.065 176.899 176.870 -0.059 0.000 1.153 231 L CA 0.035 54.868 54.840 -0.011 0.000 0.956 231 L CB 0.098 42.146 42.059 -0.018 0.000 1.270 231 L HN 0.446 nan 8.230 nan 0.000 0.528 232 Q N 0.406 120.175 119.800 -0.051 0.000 2.494 232 Q HA -0.188 4.154 4.340 0.004 0.000 0.272 232 Q C 0.128 175.985 176.000 -0.239 0.000 1.145 232 Q CA 0.609 56.364 55.803 -0.079 0.000 0.943 232 Q CB -1.260 27.453 28.738 -0.041 0.000 1.338 232 Q HN 0.462 nan 8.270 nan 0.000 0.492 233 R N 0.426 120.746 120.500 -0.300 0.000 2.886 233 R HA 0.240 4.582 4.340 0.004 0.000 0.306 233 R C -2.431 173.694 176.300 -0.292 0.000 1.300 233 R CA -1.376 54.378 56.100 -0.578 0.000 1.441 233 R CB 0.896 30.936 30.300 -0.434 0.000 1.328 233 R HN 0.184 nan 8.270 nan 0.000 0.629 234 P HA 0.227 nan 4.420 nan 0.000 0.274 234 P C -2.620 174.730 177.300 0.083 0.000 1.246 234 P CA -1.743 61.328 63.100 -0.048 0.000 0.795 234 P CB 0.072 31.816 31.700 0.073 0.000 1.006 235 P HA -0.077 nan 4.420 nan 0.000 0.261 235 P C -0.514 176.808 177.300 0.037 0.000 1.173 235 P CA 0.951 63.971 63.100 -0.133 0.000 0.760 235 P CB -0.613 31.027 31.700 -0.100 0.000 0.783 236 Y N -0.571 119.847 120.300 0.197 0.000 4.729 236 Y HA -0.322 4.230 4.550 0.003 0.000 0.239 236 Y C 1.732 177.676 175.900 0.074 0.000 1.043 236 Y CA 0.936 59.098 58.100 0.103 0.000 2.045 236 Y CB -3.047 35.476 38.460 0.105 0.000 1.599 236 Y HN 0.661 nan 8.280 nan 0.000 0.655 237 H N -1.567 117.584 119.070 0.136 0.000 2.457 237 H HA -0.128 4.430 4.556 0.003 0.000 0.297 237 H C 1.875 177.259 175.328 0.093 0.000 1.092 237 H CA 1.638 57.751 56.048 0.108 0.000 1.309 237 H CB -0.454 29.350 29.762 0.070 0.000 1.382 237 H HN 0.459 nan 8.280 nan 0.000 0.535 238 T N -1.440 112.835 114.554 -0.465 0.000 3.085 238 T HA -0.037 4.315 4.350 0.004 0.000 0.263 238 T C 1.822 176.480 174.700 -0.069 0.000 1.127 238 T CA 0.630 62.563 62.100 -0.279 0.000 1.103 238 T CB -0.042 68.647 68.868 -0.299 0.000 0.921 238 T HN 0.467 nan 8.240 nan 0.000 0.510 239 V N -1.667 118.248 119.914 0.002 0.000 3.455 239 V HA 0.445 4.567 4.120 0.004 0.000 0.250 239 V C 0.408 176.522 176.094 0.034 0.000 1.230 239 V CA 0.839 63.155 62.300 0.026 0.000 1.105 239 V CB 0.594 32.440 31.823 0.038 0.000 0.850 239 V HN 0.538 nan 8.190 nan 0.000 0.461 240 T N -1.210 113.383 114.554 0.065 0.000 2.853 240 T HA 0.395 4.747 4.350 0.004 0.000 0.311 240 T C -0.718 174.032 174.700 0.082 0.000 1.307 240 T CA 0.104 62.235 62.100 0.052 0.000 1.019 240 T CB 1.945 70.827 68.868 0.023 0.000 1.264 240 T HN 0.201 nan 8.240 nan 0.000 0.497 241 D N 1.260 121.696 120.400 0.060 0.000 2.350 241 D HA 0.186 4.829 4.640 0.004 0.000 0.213 241 D C 0.390 176.724 176.300 0.056 0.000 1.031 241 D CA 0.438 54.481 54.000 0.072 0.000 0.861 241 D CB 0.445 41.277 40.800 0.052 0.000 0.926 241 D HN 0.424 nan 8.370 nan 0.000 0.520 242 K N 0.680 121.092 120.400 0.020 0.000 2.098 242 K HA 0.556 4.878 4.320 0.004 0.000 0.257 242 K C -0.068 176.478 176.600 -0.090 0.000 0.999 242 K CA -0.633 55.633 56.287 -0.035 0.000 0.924 242 K CB 1.609 34.071 32.500 -0.063 0.000 1.028 242 K HN -0.162 nan 8.250 nan 0.000 0.466 243 A N 1.156 123.826 122.820 -0.249 0.000 2.484 243 A HA 0.314 4.636 4.320 0.004 0.000 0.268 243 A C 0.568 177.755 177.584 -0.661 0.000 1.114 243 A CA 0.185 51.784 52.037 -0.731 0.000 0.780 243 A CB -0.193 18.215 19.000 -0.986 0.000 1.061 243 A HN 0.819 nan 8.150 nan 0.000 0.505 244 A N 3.092 125.627 122.820 -0.475 0.000 2.508 244 A HA 0.440 4.762 4.320 0.004 0.000 0.250 244 A C 0.328 177.851 177.584 -0.102 0.000 1.208 244 A CA -0.352 51.524 52.037 -0.267 0.000 0.960 244 A CB -0.347 18.538 19.000 -0.191 0.000 1.099 244 A HN 1.099 nan 8.150 nan 0.000 0.542 245 W N 1.450 122.863 121.300 0.187 0.000 2.112 245 W HA 0.468 5.130 4.660 0.003 0.000 0.349 245 W C 0.496 177.099 176.519 0.139 0.000 1.289 245 W CA -0.366 57.115 57.345 0.227 0.000 1.256 245 W CB -0.135 29.420 29.460 0.158 0.000 1.148 245 W HN 0.405 nan 8.180 nan 0.000 0.590 246 H N -0.378 118.872 119.070 0.301 0.000 2.771 246 H HA 0.242 4.800 4.556 0.003 0.000 0.364 246 H C -0.350 175.111 175.328 0.223 0.000 1.133 246 H CA 0.342 56.496 56.048 0.178 0.000 1.423 246 H CB 0.825 30.674 29.762 0.145 0.000 1.425 246 H HN 0.587 nan 8.280 nan 0.000 0.606 247 T N 2.723 117.230 114.554 -0.078 0.000 3.209 247 T HA 0.142 4.495 4.350 0.004 0.000 0.295 247 T C -0.319 174.342 174.700 -0.065 0.000 0.977 247 T CA -0.086 61.965 62.100 -0.081 0.000 0.922 247 T CB 0.098 68.957 68.868 -0.015 0.000 1.152 247 T HN 0.670 nan 8.240 nan 0.000 0.527 248 T N 2.404 116.937 114.554 -0.035 0.000 2.841 248 T HA 0.362 4.714 4.350 0.004 0.000 0.283 248 T C -0.022 174.744 174.700 0.109 0.000 1.000 248 T CA -0.815 61.322 62.100 0.061 0.000 0.977 248 T CB 1.609 70.539 68.868 0.105 0.000 0.979 248 T HN 0.081 nan 8.240 nan 0.000 0.446 249 R N 3.036 123.608 120.500 0.120 0.000 2.605 249 R HA 0.119 4.462 4.340 0.004 0.000 0.271 249 R C 0.772 177.154 176.300 0.137 0.000 1.418 249 R CA -0.484 55.710 56.100 0.157 0.000 1.102 249 R CB -0.157 30.232 30.300 0.149 0.000 1.131 249 R HN 0.339 nan 8.270 nan 0.000 0.554 250 L N 2.331 123.651 121.223 0.163 0.000 2.131 250 L HA -0.134 4.208 4.340 0.004 0.000 0.210 250 L C 1.940 178.869 176.870 0.099 0.000 1.092 250 L CA 1.499 56.413 54.840 0.124 0.000 0.759 250 L CB -0.311 41.826 42.059 0.130 0.000 0.903 250 L HN 0.377 nan 8.230 nan 0.000 0.435 251 V N -1.040 118.936 119.914 0.104 0.000 3.129 251 V HA -0.112 4.010 4.120 0.004 0.000 0.259 251 V C 2.060 178.199 176.094 0.075 0.000 1.116 251 V CA 0.807 63.157 62.300 0.084 0.000 1.127 251 V CB 0.034 31.904 31.823 0.080 0.000 0.742 251 V HN 0.321 nan 8.190 nan 0.000 0.474 252 L N -0.084 121.184 121.223 0.076 0.000 2.638 252 L HA 0.313 4.656 4.340 0.004 0.000 0.232 252 L C 0.688 177.593 176.870 0.059 0.000 1.099 252 L CA 0.217 55.091 54.840 0.057 0.000 0.883 252 L CB 0.331 42.414 42.059 0.041 0.000 1.136 252 L HN 0.466 nan 8.230 nan 0.000 0.492 253 E N -2.194 118.052 120.200 0.077 0.000 2.321 253 E HA 0.115 4.467 4.350 0.004 0.000 0.278 253 E C -0.168 176.508 176.600 0.127 0.000 0.902 253 E CA -0.587 55.860 56.400 0.077 0.000 0.758 253 E CB 1.411 31.136 29.700 0.041 0.000 1.213 253 E HN -0.021 nan 8.360 nan 0.000 0.426 254 H N 2.064 121.170 119.070 0.060 0.000 2.299 254 H HA 0.010 4.569 4.556 0.004 0.000 0.302 254 H C 0.282 175.745 175.328 0.226 0.000 1.078 254 H CA 2.815 58.956 56.048 0.156 0.000 1.323 254 H CB 0.227 30.139 29.762 0.250 0.000 1.381 254 H HN 0.732 nan 8.280 nan 0.000 0.498 255 H N 0.000 119.136 119.070 0.110 0.000 2.539 255 H HA 0.000 4.558 4.556 0.004 0.000 0.296 255 H CA 0.000 56.080 56.048 0.052 0.000 1.023 255 H CB 0.000 29.803 29.762 0.069 0.000 1.292 255 H HN 0.000 nan 8.280 nan 0.000 0.496