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 3ofa_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.342 176.300 0.070 0.000 1.140 8 M CA 0.000 55.325 55.300 0.042 0.000 0.988 8 M CB 0.000 32.615 32.600 0.025 0.000 1.302 9 L N 5.092 126.354 121.223 0.065 0.000 2.500 9 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 9 L C 0.798 177.717 176.870 0.082 0.000 1.149 9 L CA 0.523 55.417 54.840 0.091 0.000 0.897 9 L CB 0.458 42.564 42.059 0.078 0.000 1.178 9 L HN 0.360 nan 8.230 nan 0.000 0.473 10 K N 3.784 124.241 120.400 0.094 0.000 2.358 10 K HA 0.367 4.687 4.320 -0.000 0.000 0.200 10 K C 0.314 176.949 176.600 0.059 0.000 1.030 10 K CA -0.097 56.223 56.287 0.055 0.000 1.097 10 K CB 0.503 33.016 32.500 0.022 0.000 0.862 10 K HN 0.514 nan 8.250 nan 0.000 0.534 11 A N 1.436 124.321 122.820 0.109 0.000 2.409 11 A HA 0.489 4.809 4.320 -0.000 0.000 0.267 11 A C 1.137 178.794 177.584 0.122 0.000 1.127 11 A CA -0.095 52.025 52.037 0.139 0.000 0.795 11 A CB 0.477 19.656 19.000 0.299 0.000 1.061 11 A HN 0.354 nan 8.150 nan 0.000 0.502 12 G N 1.224 110.077 108.800 0.088 0.000 2.607 12 G HA2 0.305 4.265 3.960 -0.000 0.000 0.215 12 G HA3 0.305 4.265 3.960 -0.000 0.000 0.215 12 G C 0.379 175.323 174.900 0.073 0.000 1.275 12 G CA 1.284 46.422 45.100 0.064 0.000 0.842 12 G HN 1.715 nan 8.290 nan 0.000 0.555 13 V N -2.033 117.914 119.914 0.056 0.000 2.559 13 V HA 0.627 4.747 4.120 -0.000 0.000 0.289 13 V C -0.673 175.387 176.094 -0.057 0.000 1.036 13 V CA -0.588 61.703 62.300 -0.015 0.000 0.887 13 V CB 1.206 32.987 31.823 -0.070 0.000 1.022 13 V HN 0.796 nan 8.190 nan 0.000 0.442 14 H N 5.024 123.955 119.070 -0.232 0.000 3.407 14 H HA 0.145 4.701 4.556 -0.000 0.000 0.222 14 H C 0.378 175.583 175.328 -0.205 0.000 1.357 14 H CA -0.181 55.688 56.048 -0.298 0.000 1.145 14 H CB -0.477 29.210 29.762 -0.125 0.000 2.622 14 H HN 0.629 nan 8.280 nan 0.000 0.556 15 F N 1.494 121.314 119.950 -0.217 0.000 2.271 15 F HA 0.182 4.709 4.527 -0.000 0.000 0.302 15 F C 1.129 176.830 175.800 -0.164 0.000 1.063 15 F CA 0.947 58.831 58.000 -0.194 0.000 1.362 15 F CB -0.980 37.985 39.000 -0.058 0.000 1.060 15 F HN 0.548 nan 8.300 nan 0.000 0.521 16 G N 1.048 109.978 108.800 0.218 0.000 3.380 16 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.685 16 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.685 16 G C -0.270 174.798 174.900 0.281 0.000 1.136 16 G CA -0.473 44.715 45.100 0.147 0.000 1.011 16 G HN 0.634 nan 8.290 nan 0.000 0.471 17 H N 1.023 120.275 119.070 0.304 0.000 2.023 17 H HA 0.394 4.950 4.556 -0.000 0.000 0.345 17 H C 1.250 176.702 175.328 0.207 0.000 2.037 17 H CA 1.049 57.254 56.048 0.263 0.000 1.367 17 H CB 0.028 29.897 29.762 0.179 0.000 1.630 17 H HN 0.895 nan 8.280 nan 0.000 0.505 18 Q N -1.334 118.668 119.800 0.336 0.000 3.192 18 Q HA -0.180 4.160 4.340 -0.000 0.000 0.031 18 Q C 0.568 176.729 176.000 0.268 0.000 1.686 18 Q CA 1.014 56.987 55.803 0.284 0.000 0.259 18 Q CB -0.503 28.389 28.738 0.255 0.000 0.583 18 Q HN 0.840 nan 8.270 nan 0.000 0.322 19 T N 1.100 115.801 114.554 0.244 0.000 3.401 19 T HA 0.183 4.533 4.350 -0.000 0.000 0.225 19 T C 1.121 175.755 174.700 -0.111 0.000 0.961 19 T CA 0.731 62.808 62.100 -0.039 0.000 1.429 19 T CB 0.318 69.138 68.868 -0.079 0.000 1.213 19 T HN 0.376 nan 8.240 nan 0.000 0.440 20 R N -0.001 120.413 120.500 -0.144 0.000 0.820 20 R HA 0.197 4.537 4.340 -0.000 0.000 0.062 20 R C 1.702 178.120 176.300 0.197 0.000 0.487 20 R CA 1.283 57.273 56.100 -0.183 0.000 2.109 20 R CB -1.547 28.467 30.300 -0.476 0.000 0.493 20 R HN 0.723 nan 8.270 nan 0.000 0.791 21 Y N -0.332 120.150 120.300 0.303 0.000 2.657 21 Y HA -0.427 4.123 4.550 -0.000 0.000 0.483 21 Y C 0.722 176.831 175.900 0.347 0.000 1.002 21 Y CA 1.974 60.231 58.100 0.261 0.000 3.149 21 Y CB -1.744 36.828 38.460 0.187 0.000 0.997 21 Y HN 0.760 nan 8.280 nan 0.000 0.589 22 W N 2.968 124.465 121.300 0.328 0.000 4.014 22 W HA -0.264 4.396 4.660 -0.000 0.000 0.434 22 W C -0.367 176.218 176.519 0.111 0.000 1.820 22 W CA 0.458 57.926 57.345 0.205 0.000 0.626 22 W CB -1.327 28.276 29.460 0.239 0.000 2.873 22 W HN 0.661 nan 8.180 nan 0.000 0.713 23 N N 5.530 124.133 118.700 -0.162 0.000 2.394 23 N HA -0.003 4.737 4.740 -0.000 0.000 0.282 23 N C -1.162 173.994 175.510 -0.589 0.000 1.351 23 N CA -0.098 52.748 53.050 -0.340 0.000 0.936 23 N CB 0.589 38.978 38.487 -0.163 0.000 1.274 23 N HN 0.198 nan 8.380 nan 0.000 0.489 24 P HA -0.102 nan 4.420 nan 0.000 0.229 24 P C 0.459 177.475 177.300 -0.472 0.000 1.150 24 P CA 1.125 63.369 63.100 -1.426 0.000 0.765 24 P CB 0.184 31.223 31.700 -1.101 0.000 0.783 25 K N -1.580 118.652 120.400 -0.280 0.000 2.504 25 K HA 0.046 4.366 4.320 -0.000 0.000 0.195 25 K C 1.096 177.711 176.600 0.025 0.000 1.036 25 K CA 0.552 56.785 56.287 -0.090 0.000 0.984 25 K CB -0.266 32.183 32.500 -0.086 0.000 0.788 25 K HN 0.139 nan 8.250 nan 0.000 0.488 26 M N 0.965 120.575 119.600 0.018 0.000 3.179 26 M HA 0.069 4.549 4.480 -0.000 0.000 0.267 26 M C 0.867 177.370 176.300 0.338 0.000 1.212 26 M CA 0.128 55.530 55.300 0.170 0.000 1.105 26 M CB 0.218 32.872 32.600 0.090 0.000 1.211 26 M HN -0.163 nan 8.290 nan 0.000 0.541 27 K N -0.002 120.603 120.400 0.341 0.000 2.214 27 K HA 0.242 4.562 4.320 -0.000 0.000 0.201 27 K C -1.252 175.466 176.600 0.197 0.000 1.049 27 K CA 0.428 56.911 56.287 0.327 0.000 0.978 27 K CB -0.236 32.462 32.500 0.329 0.000 0.842 27 K HN 0.201 nan 8.250 nan 0.000 0.474 28 P HA -0.060 nan 4.420 nan 0.000 0.236 28 P C -0.315 176.729 177.300 -0.427 0.000 1.172 28 P CA 0.903 63.901 63.100 -0.169 0.000 0.759 28 P CB -0.129 31.391 31.700 -0.301 0.000 0.843 29 F N -1.910 118.083 119.950 0.073 0.000 2.814 29 F HA 0.377 4.904 4.527 -0.000 0.000 0.326 29 F C 0.662 176.515 175.800 0.088 0.000 1.159 29 F CA -0.390 57.655 58.000 0.075 0.000 1.234 29 F CB 0.537 39.579 39.000 0.069 0.000 1.016 29 F HN -0.188 nan 8.300 nan 0.000 0.510 30 I N -0.746 119.947 120.570 0.205 0.000 2.892 30 I HA 0.375 4.545 4.170 -0.000 0.000 0.306 30 I C -0.374 175.861 176.117 0.196 0.000 1.078 30 I CA -0.710 60.685 61.300 0.158 0.000 1.032 30 I CB 2.589 40.608 38.000 0.032 0.000 1.229 30 I HN 0.131 nan 8.210 nan 0.000 0.435 31 F N 2.972 122.928 119.950 0.010 0.000 2.656 31 F HA 0.452 4.979 4.527 -0.000 0.000 0.384 31 F C 0.499 176.298 175.800 -0.001 0.000 0.822 31 F CA 0.148 58.149 58.000 0.001 0.000 0.994 31 F CB 0.076 39.082 39.000 0.010 0.000 1.019 31 F HN 0.361 nan 8.300 nan 0.000 0.611 32 G N 1.127 109.794 108.800 -0.223 0.000 2.537 32 G HA2 0.506 4.466 3.960 -0.000 0.000 0.273 32 G HA3 0.506 4.466 3.960 -0.000 0.000 0.273 32 G C -0.335 174.453 174.900 -0.187 0.000 1.189 32 G CA -0.096 44.813 45.100 -0.319 0.000 0.881 32 G HN 1.037 nan 8.290 nan 0.000 0.535 33 A N 0.668 123.366 122.820 -0.203 0.000 3.189 33 A HA 0.497 4.817 4.320 -0.000 0.000 0.213 33 A C -0.042 177.436 177.584 -0.176 0.000 1.205 33 A CA -0.424 51.517 52.037 -0.160 0.000 1.238 33 A CB -0.117 18.783 19.000 -0.167 0.000 1.268 33 A HN 0.669 nan 8.150 nan 0.000 0.785 34 R N 0.482 120.874 120.500 -0.179 0.000 2.744 34 R HA 0.552 4.892 4.340 -0.000 0.000 0.279 34 R C -0.084 176.113 176.300 -0.172 0.000 0.977 34 R CA -0.345 55.656 56.100 -0.164 0.000 0.906 34 R CB 0.834 31.041 30.300 -0.154 0.000 1.197 34 R HN 0.303 nan 8.270 nan 0.000 0.463 35 N N 2.382 120.997 118.700 -0.143 0.000 2.815 35 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 35 N C -1.317 174.111 175.510 -0.137 0.000 1.114 35 N CA 1.113 54.084 53.050 -0.132 0.000 0.717 35 N CB -0.423 37.974 38.487 -0.151 0.000 1.074 35 N HN 0.745 nan 8.380 nan 0.000 0.555 36 K N -2.126 118.185 120.400 -0.148 0.000 3.419 36 K HA -0.156 4.164 4.320 -0.000 0.000 0.272 36 K C -0.583 175.895 176.600 -0.205 0.000 0.973 36 K CA 1.162 57.351 56.287 -0.164 0.000 0.749 36 K CB -1.869 30.560 32.500 -0.118 0.000 1.403 36 K HN 0.774 nan 8.250 nan 0.000 0.456 37 V N 1.079 120.827 119.914 -0.277 0.000 2.827 37 V HA 0.150 4.270 4.120 -0.000 0.000 0.250 37 V C -0.870 175.040 176.094 -0.306 0.000 1.755 37 V CA -0.877 61.221 62.300 -0.336 0.000 0.888 37 V CB 1.306 33.025 31.823 -0.174 0.000 1.303 37 V HN 0.540 nan 8.190 nan 0.000 0.470 38 H N 6.401 125.410 119.070 -0.103 0.000 2.482 38 H HA 0.672 5.228 4.556 -0.000 0.000 0.344 38 H C -0.447 174.852 175.328 -0.049 0.000 1.151 38 H CA -0.948 55.031 56.048 -0.115 0.000 1.300 38 H CB 1.617 31.291 29.762 -0.147 0.000 1.494 38 H HN 0.559 nan 8.280 nan 0.000 0.542 39 I N 2.983 123.613 120.570 0.098 0.000 2.499 39 I HA 0.043 4.213 4.170 -0.000 0.000 0.296 39 I C 1.810 178.037 176.117 0.182 0.000 0.992 39 I CA -0.642 60.733 61.300 0.126 0.000 1.297 39 I CB 1.011 39.082 38.000 0.118 0.000 1.410 39 I HN 0.720 nan 8.210 nan 0.000 0.507 40 I N 2.328 123.005 120.570 0.179 0.000 2.473 40 I HA 0.058 4.228 4.170 -0.000 0.000 0.167 40 I C 0.596 176.847 176.117 0.224 0.000 1.039 40 I CA 0.487 61.896 61.300 0.181 0.000 1.354 40 I CB -0.188 37.892 38.000 0.133 0.000 1.170 40 I HN 0.744 nan 8.210 nan 0.000 0.421 41 N N -0.931 117.868 118.700 0.165 0.000 4.251 41 N HA 0.103 4.843 4.740 -0.000 0.000 0.189 41 N C -0.069 175.468 175.510 0.045 0.000 1.037 41 N CA -0.386 52.723 53.050 0.098 0.000 1.139 41 N CB 1.319 39.862 38.487 0.095 0.000 1.614 41 N HN 0.530 nan 8.380 nan 0.000 0.802 42 L N 3.706 124.907 121.223 -0.037 0.000 1.955 42 L HA 0.064 4.404 4.340 -0.000 0.000 0.213 42 L C 0.802 177.675 176.870 0.004 0.000 1.072 42 L CA 2.030 56.869 54.840 -0.001 0.000 0.755 42 L CB -0.444 41.584 42.059 -0.052 0.000 0.888 42 L HN 0.652 nan 8.230 nan 0.000 0.432 43 E N -0.768 119.392 120.200 -0.066 0.000 2.320 43 E HA 0.027 4.377 4.350 -0.000 0.000 0.234 43 E C 0.404 176.975 176.600 -0.048 0.000 1.290 43 E CA -0.046 56.320 56.400 -0.057 0.000 1.545 43 E CB 0.133 29.781 29.700 -0.086 0.000 1.379 43 E HN 0.282 nan 8.360 nan 0.000 0.437 44 K N -1.414 118.985 120.400 -0.001 0.000 2.600 44 K HA 0.109 4.429 4.320 -0.000 0.000 0.210 44 K C 1.150 177.819 176.600 0.115 0.000 1.650 44 K CA 0.462 56.758 56.287 0.014 0.000 1.024 44 K CB 0.363 32.852 32.500 -0.019 0.000 1.370 44 K HN -0.020 nan 8.250 nan 0.000 0.619 45 T N -0.284 114.359 114.554 0.149 0.000 3.031 45 T HA 0.080 4.430 4.350 -0.000 0.000 0.254 45 T C 1.483 176.322 174.700 0.233 0.000 1.060 45 T CA 1.032 63.272 62.100 0.233 0.000 1.135 45 T CB 0.240 69.281 68.868 0.289 0.000 0.896 45 T HN -0.108 nan 8.240 nan 0.000 0.472 46 V N 2.294 122.281 119.914 0.121 0.000 2.256 46 V HA -0.023 4.097 4.120 -0.000 0.000 0.240 46 V C -0.815 174.912 176.094 -0.611 0.000 1.036 46 V CA 1.294 63.575 62.300 -0.031 0.000 1.008 46 V CB -1.440 30.408 31.823 0.041 0.000 0.648 46 V HN 0.269 nan 8.190 nan 0.000 0.453 47 P HA -0.130 nan 4.420 nan 0.000 0.225 47 P C 1.688 178.808 177.300 -0.300 0.000 1.148 47 P CA 1.142 64.031 63.100 -0.352 0.000 0.779 47 P CB -0.100 31.502 31.700 -0.163 0.000 0.780 48 M N -0.052 119.446 119.600 -0.170 0.000 2.080 48 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 48 M C 1.424 177.765 176.300 0.068 0.000 1.068 48 M CA 1.872 57.186 55.300 0.023 0.000 1.109 48 M CB -1.154 31.548 32.600 0.171 0.000 1.342 48 M HN -0.022 nan 8.290 nan 0.000 0.405 49 F N -1.011 119.042 119.950 0.173 0.000 2.802 49 F HA 0.177 4.704 4.527 -0.000 0.000 0.300 49 F C 1.595 177.465 175.800 0.117 0.000 1.168 49 F CA 0.158 58.270 58.000 0.187 0.000 1.433 49 F CB -2.003 37.189 39.000 0.320 0.000 1.115 49 F HN 0.235 nan 8.300 nan 0.000 0.582 50 N N 2.235 120.910 118.700 -0.041 0.000 2.007 50 N HA -0.306 4.434 4.740 -0.000 0.000 0.197 50 N C 1.950 177.504 175.510 0.075 0.000 1.050 50 N CA 2.154 55.221 53.050 0.028 0.000 0.856 50 N CB -0.557 37.884 38.487 -0.078 0.000 1.050 50 N HN 0.660 nan 8.380 nan 0.000 0.423 51 E N -0.043 120.180 120.200 0.038 0.000 2.273 51 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 51 E C 1.586 178.057 176.600 -0.215 0.000 1.002 51 E CA 0.981 57.374 56.400 -0.012 0.000 0.828 51 E CB -0.053 29.701 29.700 0.089 0.000 0.747 51 E HN 0.463 nan 8.360 nan 0.000 0.491 52 A N 1.106 123.882 122.820 -0.074 0.000 1.824 52 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 52 A C 1.939 179.560 177.584 0.062 0.000 1.244 52 A CA 0.721 52.717 52.037 -0.068 0.000 0.604 52 A CB -0.706 18.483 19.000 0.314 0.000 0.900 52 A HN 0.295 nan 8.150 nan 0.000 0.455 53 L N -0.171 121.148 121.223 0.160 0.000 2.551 53 L HA -0.176 4.164 4.340 -0.000 0.000 0.230 53 L C 2.609 179.478 176.870 -0.003 0.000 1.163 53 L CA 1.629 56.494 54.840 0.042 0.000 0.826 53 L CB -1.914 40.165 42.059 0.034 0.000 0.943 53 L HN 0.557 nan 8.230 nan 0.000 0.452 54 A N -0.418 122.409 122.820 0.010 0.000 1.859 54 A HA -0.055 4.265 4.320 -0.000 0.000 0.212 54 A C 2.049 179.625 177.584 -0.013 0.000 1.238 54 A CA 0.430 52.466 52.037 -0.002 0.000 0.613 54 A CB -0.191 18.815 19.000 0.010 0.000 0.904 54 A HN 0.269 nan 8.150 nan 0.000 0.457 55 E N 0.402 120.585 120.200 -0.029 0.000 2.338 55 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 55 E C 1.823 178.473 176.600 0.083 0.000 1.007 55 E CA 0.328 56.746 56.400 0.029 0.000 0.849 55 E CB -0.218 29.500 29.700 0.029 0.000 0.774 55 E HN 0.541 nan 8.360 nan 0.000 0.506 56 L N 0.803 122.030 121.223 0.006 0.000 2.044 56 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 56 L C 0.670 177.440 176.870 -0.167 0.000 1.075 56 L CA 1.467 56.175 54.840 -0.220 0.000 0.747 56 L CB -0.526 41.270 42.059 -0.439 0.000 0.903 56 L HN -0.039 nan 8.230 nan 0.000 0.435 57 N N 0.453 119.092 118.700 -0.101 0.000 3.188 57 N HA 0.004 4.744 4.740 -0.000 0.000 0.279 57 N C 0.775 176.264 175.510 -0.034 0.000 1.213 57 N CA -0.069 52.936 53.050 -0.075 0.000 1.138 57 N CB 0.103 38.548 38.487 -0.070 0.000 1.417 57 N HN 0.195 nan 8.380 nan 0.000 0.526 58 K N 2.081 122.469 120.400 -0.020 0.000 2.353 58 K HA -0.019 4.301 4.320 -0.000 0.000 0.168 58 K C 1.087 177.695 176.600 0.013 0.000 1.921 58 K CA 0.258 56.547 56.287 0.004 0.000 1.081 58 K CB -0.178 32.335 32.500 0.022 0.000 1.821 58 K HN 0.368 nan 8.250 nan 0.000 0.527 59 I N -0.141 120.435 120.570 0.009 0.000 2.353 59 I HA 0.132 4.302 4.170 -0.000 0.000 0.248 59 I C 1.988 178.107 176.117 0.003 0.000 1.119 59 I CA 1.790 63.101 61.300 0.018 0.000 1.417 59 I CB -0.570 37.441 38.000 0.019 0.000 1.078 59 I HN 0.034 nan 8.210 nan 0.000 0.421 60 A N 0.309 123.120 122.820 -0.016 0.000 2.016 60 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 60 A C 2.325 179.906 177.584 -0.006 0.000 1.162 60 A CA 1.469 53.498 52.037 -0.013 0.000 0.662 60 A CB -0.889 18.093 19.000 -0.029 0.000 0.812 60 A HN 0.507 nan 8.150 nan 0.000 0.450 61 S N 0.043 115.740 115.700 -0.005 0.000 2.343 61 S HA -0.121 4.349 4.470 -0.000 0.000 0.219 61 S C 1.631 176.234 174.600 0.005 0.000 1.033 61 S CA 1.104 59.303 58.200 -0.001 0.000 1.014 61 S CB -0.292 62.909 63.200 0.001 0.000 0.915 61 S HN 0.600 nan 8.310 nan 0.000 0.435 62 R N 1.631 122.138 120.500 0.011 0.000 2.535 62 R HA 0.107 4.447 4.340 -0.000 0.000 0.233 62 R C -0.338 175.971 176.300 0.014 0.000 1.202 62 R CA -0.002 56.106 56.100 0.013 0.000 1.205 62 R CB -0.231 30.079 30.300 0.017 0.000 1.153 62 R HN 0.108 nan 8.270 nan 0.000 0.512 63 K N 0.714 121.122 120.400 0.013 0.000 6.088 63 K HA -0.162 4.158 4.320 -0.000 0.000 0.624 63 K C -1.164 175.450 176.600 0.023 0.000 1.685 63 K CA 1.126 57.423 56.287 0.017 0.000 1.516 63 K CB -0.988 31.523 32.500 0.018 0.000 1.815 63 K HN 0.558 nan 8.250 nan 0.000 0.319 64 G N 3.240 112.057 108.800 0.028 0.000 2.733 64 G HA2 0.534 4.494 3.960 -0.000 0.000 0.297 64 G HA3 0.534 4.494 3.960 -0.000 0.000 0.297 64 G C -1.124 173.810 174.900 0.057 0.000 1.422 64 G CA -0.927 44.195 45.100 0.036 0.000 0.942 64 G HN 0.316 nan 8.290 nan 0.000 0.510 65 K N 0.446 120.897 120.400 0.085 0.000 2.138 65 K HA 0.540 4.859 4.320 -0.000 0.000 0.251 65 K C 0.629 177.288 176.600 0.098 0.000 1.015 65 K CA -0.615 55.769 56.287 0.162 0.000 0.917 65 K CB 1.275 33.910 32.500 0.225 0.000 1.021 65 K HN 0.236 nan 8.250 nan 0.000 0.485 66 I N 0.060 120.699 120.570 0.115 0.000 3.518 66 I HA 0.191 4.361 4.170 -0.000 0.000 0.260 66 I C 0.197 176.299 176.117 -0.025 0.000 1.148 66 I CA 0.122 61.390 61.300 -0.054 0.000 1.440 66 I CB -0.265 37.572 38.000 -0.272 0.000 1.485 66 I HN 0.556 nan 8.210 nan 0.000 0.456 67 L N 2.200 123.491 121.223 0.114 0.000 2.648 67 L HA -0.242 4.098 4.340 -0.000 0.000 0.643 67 L C -1.552 175.409 176.870 0.151 0.000 1.007 67 L CA -0.135 54.858 54.840 0.255 0.000 1.346 67 L CB -0.675 41.522 42.059 0.230 0.000 1.929 67 L HN 0.061 nan 8.230 nan 0.000 0.915 68 F N 4.848 125.011 119.950 0.355 0.000 2.377 68 F HA 0.350 4.877 4.527 -0.000 0.000 0.360 68 F C 0.747 176.742 175.800 0.324 0.000 1.147 68 F CA -0.632 57.607 58.000 0.398 0.000 1.170 68 F CB 0.929 40.151 39.000 0.369 0.000 1.339 68 F HN 0.050 nan 8.300 nan 0.000 0.552 69 V N 3.152 123.292 119.914 0.376 0.000 2.427 69 V HA 0.537 4.657 4.120 -0.000 0.000 0.268 69 V C 0.560 176.796 176.094 0.237 0.000 1.046 69 V CA -0.366 62.119 62.300 0.308 0.000 0.970 69 V CB 0.711 32.711 31.823 0.295 0.000 1.001 69 V HN 0.860 nan 8.190 nan 0.000 0.476 70 G N 3.182 112.117 108.800 0.225 0.000 2.824 70 G HA2 0.508 4.468 3.960 -0.000 0.000 0.288 70 G HA3 0.508 4.468 3.960 -0.000 0.000 0.288 70 G C -0.216 174.757 174.900 0.122 0.000 1.554 70 G CA -0.278 44.920 45.100 0.163 0.000 1.107 70 G HN 0.587 nan 8.290 nan 0.000 0.566 71 T N 1.238 115.884 114.554 0.153 0.000 3.717 71 T HA 0.438 4.788 4.350 -0.000 0.000 0.326 71 T C 0.331 175.069 174.700 0.063 0.000 1.248 71 T CA -0.034 62.154 62.100 0.146 0.000 0.896 71 T CB 0.002 69.049 68.868 0.299 0.000 2.155 71 T HN 1.124 nan 8.240 nan 0.000 0.537 72 K N 0.425 120.892 120.400 0.113 0.000 6.419 72 K HA -0.230 4.089 4.320 -0.000 0.000 0.697 72 K C -0.625 175.963 176.600 -0.020 0.000 2.234 72 K CA 0.268 56.562 56.287 0.011 0.000 1.630 72 K CB -0.471 31.936 32.500 -0.154 0.000 1.843 72 K HN 0.483 nan 8.250 nan 0.000 0.295 73 R N 2.996 123.505 120.500 0.014 0.000 4.874 73 R HA 0.156 4.496 4.340 -0.000 0.000 0.173 73 R C 0.216 176.519 176.300 0.004 0.000 2.034 73 R CA 0.983 57.087 56.100 0.008 0.000 1.630 73 R CB -0.428 29.929 30.300 0.094 0.000 1.372 73 R HN 0.658 nan 8.270 nan 0.000 0.843 74 A N 0.384 123.193 122.820 -0.017 0.000 3.019 74 A HA 0.563 4.883 4.320 -0.000 0.000 0.202 74 A C 0.220 177.798 177.584 -0.010 0.000 0.924 74 A CA 0.049 52.080 52.037 -0.010 0.000 1.156 74 A CB 0.275 19.265 19.000 -0.017 0.000 1.265 74 A HN 0.476 nan 8.150 nan 0.000 0.526 75 A N -0.694 122.120 122.820 -0.010 0.000 2.397 75 A HA 0.214 4.534 4.320 -0.000 0.000 0.221 75 A C 1.558 179.145 177.584 0.005 0.000 2.888 75 A CA 1.062 53.102 52.037 0.004 0.000 1.593 75 A CB -1.592 17.415 19.000 0.012 0.000 0.163 75 A HN 1.609 nan 8.150 nan 0.000 0.568 76 S N 1.525 117.210 115.700 -0.025 0.000 2.343 76 S HA -0.227 4.242 4.470 -0.000 0.000 0.219 76 S C 1.600 176.218 174.600 0.031 0.000 1.033 76 S CA 1.589 59.761 58.200 -0.048 0.000 1.014 76 S CB -0.713 62.359 63.200 -0.214 0.000 0.915 76 S HN 0.977 nan 8.310 nan 0.000 0.435 77 E N 1.445 121.668 120.200 0.037 0.000 2.511 77 E HA 0.275 4.625 4.350 -0.000 0.000 0.196 77 E C 1.583 178.205 176.600 0.036 0.000 1.066 77 E CA 0.509 56.951 56.400 0.070 0.000 0.871 77 E CB -0.286 29.455 29.700 0.067 0.000 0.863 77 E HN 0.660 nan 8.360 nan 0.000 0.520 78 A N 0.789 123.625 122.820 0.025 0.000 2.238 78 A HA 0.128 4.448 4.320 -0.000 0.000 0.208 78 A C 1.820 179.409 177.584 0.008 0.000 1.177 78 A CA 0.335 52.377 52.037 0.008 0.000 0.804 78 A CB 0.169 19.176 19.000 0.011 0.000 0.823 78 A HN 0.218 nan 8.150 nan 0.000 0.482 79 V N -0.980 118.961 119.914 0.045 0.000 3.570 79 V HA 0.115 4.235 4.120 -0.000 0.000 0.257 79 V C 1.081 177.220 176.094 0.075 0.000 1.272 79 V CA 0.394 62.733 62.300 0.065 0.000 1.079 79 V CB -0.130 31.788 31.823 0.158 0.000 0.829 79 V HN 0.476 nan 8.190 nan 0.000 0.454 80 K N 2.315 122.793 120.400 0.129 0.000 2.110 80 K HA 0.148 4.468 4.320 -0.000 0.000 0.260 80 K C -0.306 176.218 176.600 -0.126 0.000 1.126 80 K CA 0.353 56.648 56.287 0.014 0.000 1.005 80 K CB -0.147 32.473 32.500 0.200 0.000 1.336 80 K HN 0.682 nan 8.250 nan 0.000 0.369 81 D N 1.937 122.205 120.400 -0.221 0.000 3.766 81 D HA 0.056 4.696 4.640 -0.000 0.000 0.154 81 D C 0.478 176.629 176.300 -0.247 0.000 1.496 81 D CA -0.299 53.583 54.000 -0.197 0.000 1.389 81 D CB -0.310 40.393 40.800 -0.162 0.000 1.737 81 D HN 0.073 nan 8.370 nan 0.000 0.404 82 A N -0.284 122.385 122.820 -0.252 0.000 2.259 82 A HA 0.589 4.909 4.320 -0.000 0.000 0.208 82 A C 1.628 178.997 177.584 -0.359 0.000 1.201 82 A CA 1.065 52.949 52.037 -0.255 0.000 0.824 82 A CB -0.909 17.966 19.000 -0.208 0.000 0.838 82 A HN 0.525 nan 8.150 nan 0.000 0.485 83 A N -0.928 121.594 122.820 -0.497 0.000 2.095 83 A HA 0.321 4.641 4.320 -0.000 0.000 0.212 83 A C 1.018 178.367 177.584 -0.393 0.000 1.162 83 A CA 0.344 51.971 52.037 -0.684 0.000 0.753 83 A CB -0.176 18.206 19.000 -1.032 0.000 0.840 83 A HN 0.652 nan 8.150 nan 0.000 0.468 84 L N 1.393 122.348 121.223 -0.447 0.000 2.466 84 L HA 0.370 4.710 4.340 -0.000 0.000 0.248 84 L C 0.697 177.372 176.870 -0.326 0.000 1.240 84 L CA 0.815 55.354 54.840 -0.501 0.000 1.180 84 L CB -0.205 41.491 42.059 -0.606 0.000 1.413 84 L HN 0.325 nan 8.230 nan 0.000 0.406 85 S N -0.677 114.858 115.700 -0.274 0.000 4.193 85 S HA 0.199 4.669 4.470 -0.000 0.000 0.211 85 S C 0.881 175.371 174.600 -0.183 0.000 1.162 85 S CA 0.312 58.391 58.200 -0.202 0.000 1.039 85 S CB -0.316 62.780 63.200 -0.173 0.000 1.371 85 S HN 0.474 nan 8.310 nan 0.000 0.550 86 C N 3.596 122.798 119.300 -0.164 0.000 2.062 86 C HA 0.558 5.018 4.460 -0.000 0.000 0.333 86 C C 1.802 176.678 174.990 -0.191 0.000 2.881 86 C CA 0.391 59.331 59.018 -0.131 0.000 1.825 86 C CB -0.275 27.421 27.740 -0.073 0.000 2.184 86 C HN 0.773 nan 8.230 nan 0.000 0.359 87 D N 0.350 120.679 120.400 -0.118 0.000 2.363 87 D HA -0.036 4.604 4.640 -0.000 0.000 0.226 87 D C 0.161 176.405 176.300 -0.094 0.000 1.020 87 D CA 0.349 54.287 54.000 -0.103 0.000 0.892 87 D CB -0.447 40.370 40.800 0.030 0.000 0.900 87 D HN 0.746 nan 8.370 nan 0.000 0.531 88 Q N -0.197 119.553 119.800 -0.084 0.000 2.259 88 Q HA 0.515 4.855 4.340 -0.000 0.000 0.249 88 Q C -0.810 175.184 176.000 -0.009 0.000 0.914 88 Q CA -0.377 55.484 55.803 0.097 0.000 0.904 88 Q CB 0.618 29.512 28.738 0.260 0.000 1.213 88 Q HN 0.014 nan 8.270 nan 0.000 0.428 89 F N 0.936 121.056 119.950 0.283 0.000 2.629 89 F HA 0.746 5.273 4.527 -0.000 0.000 0.386 89 F C -0.312 175.844 175.800 0.593 0.000 1.135 89 F CA -1.056 57.167 58.000 0.371 0.000 1.116 89 F CB 1.211 40.380 39.000 0.283 0.000 1.426 89 F HN 0.651 nan 8.300 nan 0.000 0.501 90 F N -1.513 118.702 119.950 0.443 0.000 2.665 90 F HA 0.769 5.295 4.527 -0.000 0.000 0.308 90 F C -2.247 173.706 175.800 0.254 0.000 1.112 90 F CA -1.259 56.949 58.000 0.346 0.000 0.972 90 F CB 1.490 40.634 39.000 0.240 0.000 1.295 90 F HN 0.128 nan 8.300 nan 0.000 0.440 91 V N 3.279 123.191 119.914 -0.004 0.000 2.462 91 V HA 0.225 4.345 4.120 -0.000 0.000 0.288 91 V C -0.421 175.627 176.094 -0.077 0.000 1.020 91 V CA -0.713 61.478 62.300 -0.181 0.000 0.857 91 V CB 1.294 33.104 31.823 -0.021 0.000 1.013 91 V HN 0.865 nan 8.190 nan 0.000 0.431 92 N N 2.529 121.112 118.700 -0.195 0.000 2.235 92 N HA 0.126 4.866 4.740 -0.000 0.000 0.209 92 N C 0.020 175.357 175.510 -0.288 0.000 1.122 92 N CA 0.003 52.975 53.050 -0.129 0.000 0.845 92 N CB 0.240 38.678 38.487 -0.081 0.000 1.004 92 N HN 0.758 nan 8.380 nan 0.000 0.499 93 H N -0.852 118.215 119.070 -0.004 0.000 2.960 93 H HA 0.469 5.025 4.556 -0.000 0.000 0.338 93 H C -0.601 174.760 175.328 0.055 0.000 1.261 93 H CA -1.033 55.032 56.048 0.028 0.000 1.136 93 H CB 1.012 30.771 29.762 -0.005 0.000 1.875 93 H HN -0.223 nan 8.280 nan 0.000 0.550 94 R N 0.579 121.223 120.500 0.239 0.000 2.489 94 R HA -0.175 4.165 4.340 -0.000 0.000 0.287 94 R C -0.938 175.462 176.300 0.167 0.000 0.902 94 R CA 0.180 56.389 56.100 0.182 0.000 1.136 94 R CB -0.327 30.052 30.300 0.132 0.000 0.872 94 R HN 0.531 nan 8.270 nan 0.000 0.421 95 W N 6.815 128.134 121.300 0.033 0.000 2.110 95 W HA 0.167 4.827 4.660 -0.000 0.000 0.450 95 W C -0.115 176.413 176.519 0.015 0.000 0.893 95 W CA -0.579 56.780 57.345 0.023 0.000 1.688 95 W CB 0.060 29.530 29.460 0.016 0.000 1.779 95 W HN 0.464 nan 8.180 nan 0.000 0.300 96 L N 6.157 127.351 121.223 -0.048 0.000 2.852 96 L HA -0.045 4.295 4.340 -0.000 0.000 0.281 96 L C 1.547 178.456 176.870 0.066 0.000 1.110 96 L CA 0.159 54.981 54.840 -0.030 0.000 1.030 96 L CB -0.930 41.046 42.059 -0.138 0.000 1.405 96 L HN 0.490 nan 8.230 nan 0.000 0.464 97 G N 2.602 111.554 108.800 0.254 0.000 2.097 97 G HA2 0.267 4.227 3.960 -0.000 0.000 0.256 97 G HA3 0.267 4.227 3.960 -0.000 0.000 0.256 97 G C 1.072 176.132 174.900 0.267 0.000 1.082 97 G CA 0.325 45.640 45.100 0.358 0.000 0.956 97 G HN 1.156 nan 8.290 nan 0.000 0.420 98 G N 2.346 111.412 108.800 0.444 0.000 2.179 98 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 98 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 98 G C 1.156 176.154 174.900 0.163 0.000 0.990 98 G CA 0.705 45.962 45.100 0.261 0.000 0.646 98 G HN 1.579 nan 8.290 nan 0.000 0.517 99 M N -0.628 118.944 119.600 -0.046 0.000 2.740 99 M HA 0.523 5.003 4.480 -0.000 0.000 0.230 99 M C 1.237 177.584 176.300 0.078 0.000 1.100 99 M CA 0.970 56.169 55.300 -0.168 0.000 1.047 99 M CB -0.071 32.211 32.600 -0.530 0.000 1.652 99 M HN 0.179 nan 8.290 nan 0.000 0.528 100 L N -0.657 120.752 121.223 0.310 0.000 2.862 100 L HA 0.181 4.521 4.340 -0.000 0.000 0.169 100 L C 2.109 179.136 176.870 0.261 0.000 1.164 100 L CA 1.375 56.418 54.840 0.340 0.000 0.858 100 L CB -0.397 41.956 42.059 0.489 0.000 1.329 100 L HN 0.325 nan 8.230 nan 0.000 0.514 101 T N -0.094 114.604 114.554 0.241 0.000 3.113 101 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 101 T C 0.982 175.772 174.700 0.150 0.000 1.143 101 T CA 0.925 63.121 62.100 0.159 0.000 1.090 101 T CB -0.458 68.481 68.868 0.119 0.000 0.922 101 T HN 0.301 nan 8.240 nan 0.000 0.521 102 N N -0.553 118.250 118.700 0.171 0.000 2.553 102 N HA 0.112 4.852 4.740 -0.000 0.000 0.298 102 N C 0.397 175.988 175.510 0.136 0.000 1.596 102 N CA -0.415 52.709 53.050 0.124 0.000 0.910 102 N CB 0.057 38.591 38.487 0.078 0.000 1.336 102 N HN 0.392 nan 8.380 nan 0.000 0.497 103 W N 1.388 122.691 121.300 0.005 0.000 2.363 103 W HA -0.049 4.611 4.660 -0.000 0.000 0.296 103 W C 2.020 178.527 176.519 -0.021 0.000 1.212 103 W CA 1.189 58.523 57.345 -0.018 0.000 1.260 103 W CB 0.191 29.641 29.460 -0.015 0.000 1.131 103 W HN 0.106 nan 8.180 nan 0.000 0.530 104 K N -0.769 119.687 120.400 0.093 0.000 2.519 104 K HA -0.096 4.224 4.320 -0.000 0.000 0.196 104 K C 0.684 177.197 176.600 -0.146 0.000 1.041 104 K CA 1.593 57.850 56.287 -0.050 0.000 0.954 104 K CB -0.102 32.428 32.500 0.050 0.000 0.774 104 K HN 0.013 nan 8.250 nan 0.000 0.480 105 T N -0.798 113.677 114.554 -0.132 0.000 3.200 105 T HA 0.152 4.502 4.350 -0.000 0.000 0.284 105 T C 0.512 175.108 174.700 -0.173 0.000 1.009 105 T CA -0.315 61.707 62.100 -0.129 0.000 0.907 105 T CB 0.988 69.819 68.868 -0.061 0.000 1.120 105 T HN -0.068 nan 8.240 nan 0.000 0.534 106 V N 0.341 120.082 119.914 -0.288 0.000 3.480 106 V HA 0.224 4.344 4.120 -0.000 0.000 0.263 106 V C 2.219 178.025 176.094 -0.480 0.000 1.442 106 V CA -0.050 62.066 62.300 -0.306 0.000 1.053 106 V CB 0.209 31.895 31.823 -0.227 0.000 0.846 106 V HN 0.252 nan 8.190 nan 0.000 0.440 107 R N 1.778 121.771 120.500 -0.846 0.000 2.170 107 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 107 R C 1.943 177.957 176.300 -0.478 0.000 1.145 107 R CA 2.030 57.533 56.100 -0.995 0.000 0.984 107 R CB 0.091 29.506 30.300 -1.475 0.000 0.869 107 R HN 0.661 nan 8.270 nan 0.000 0.455 108 Q N -0.704 118.915 119.800 -0.301 0.000 2.219 108 Q HA 0.117 4.457 4.340 -0.000 0.000 0.209 108 Q C 0.437 176.351 176.000 -0.143 0.000 0.854 108 Q CA 0.279 55.971 55.803 -0.185 0.000 0.960 108 Q CB 0.899 29.549 28.738 -0.147 0.000 1.116 108 Q HN 0.163 nan 8.270 nan 0.000 0.500 109 S N 0.253 115.856 115.700 -0.162 0.000 2.501 109 S HA 0.107 4.577 4.470 -0.000 0.000 0.220 109 S C 1.506 176.044 174.600 -0.104 0.000 0.997 109 S CA 0.125 58.253 58.200 -0.120 0.000 0.919 109 S CB 0.100 63.225 63.200 -0.125 0.000 0.778 109 S HN 0.200 nan 8.310 nan 0.000 0.523 110 I N 1.804 122.300 120.570 -0.123 0.000 2.585 110 I HA 0.092 4.262 4.170 -0.000 0.000 0.254 110 I C 2.128 178.207 176.117 -0.063 0.000 1.129 110 I CA 0.906 62.157 61.300 -0.083 0.000 1.455 110 I CB -0.234 37.715 38.000 -0.085 0.000 1.111 110 I HN 0.083 nan 8.210 nan 0.000 0.433 111 K N 0.575 120.925 120.400 -0.084 0.000 2.360 111 K HA -0.215 4.105 4.320 -0.000 0.000 0.201 111 K C 2.233 178.807 176.600 -0.044 0.000 1.046 111 K CA 1.207 57.457 56.287 -0.061 0.000 0.940 111 K CB 0.084 32.540 32.500 -0.074 0.000 0.748 111 K HN 0.130 nan 8.250 nan 0.000 0.465 112 R N 0.001 120.473 120.500 -0.047 0.000 2.140 112 R HA -0.011 4.329 4.340 -0.000 0.000 0.213 112 R C 2.090 178.376 176.300 -0.023 0.000 1.059 112 R CA 0.371 56.451 56.100 -0.034 0.000 1.000 112 R CB -0.092 30.186 30.300 -0.037 0.000 0.910 112 R HN 0.113 nan 8.270 nan 0.000 0.455 113 L N 1.108 122.317 121.223 -0.023 0.000 2.275 113 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 113 L C 1.370 178.239 176.870 -0.001 0.000 1.119 113 L CA 1.752 56.587 54.840 -0.008 0.000 0.790 113 L CB -0.104 41.953 42.059 -0.004 0.000 0.919 113 L HN 0.068 nan 8.230 nan 0.000 0.443 114 K N -0.778 119.618 120.400 -0.006 0.000 2.076 114 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 114 K C 1.499 178.093 176.600 -0.009 0.000 1.051 114 K CA 1.440 57.726 56.287 -0.003 0.000 0.949 114 K CB -0.084 32.414 32.500 -0.004 0.000 0.726 114 K HN 0.246 nan 8.250 nan 0.000 0.443 115 D N 0.348 120.740 120.400 -0.014 0.000 2.348 115 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 115 D C 1.200 177.492 176.300 -0.013 0.000 0.970 115 D CA 0.509 54.499 54.000 -0.015 0.000 0.889 115 D CB 0.293 41.084 40.800 -0.015 0.000 0.912 115 D HN -0.027 nan 8.370 nan 0.000 0.524 116 L N 0.106 121.324 121.223 -0.008 0.000 2.463 116 L HA 0.103 4.443 4.340 -0.000 0.000 0.219 116 L C 1.645 178.513 176.870 -0.004 0.000 1.088 116 L CA 1.053 55.893 54.840 -0.000 0.000 0.849 116 L CB -0.280 41.782 42.059 0.006 0.000 1.012 116 L HN 0.108 nan 8.230 nan 0.000 0.468 117 E N -2.111 118.085 120.200 -0.008 0.000 2.413 117 E HA 0.009 4.359 4.350 -0.000 0.000 0.203 117 E C 0.537 177.120 176.600 -0.030 0.000 0.957 117 E CA 0.290 56.684 56.400 -0.011 0.000 0.950 117 E CB -0.364 29.340 29.700 0.007 0.000 0.957 117 E HN 0.032 nan 8.360 nan 0.000 0.497 118 T N 1.812 116.347 114.554 -0.030 0.000 3.855 118 T HA 0.216 4.566 4.350 -0.000 0.000 0.306 118 T C 0.184 174.844 174.700 -0.067 0.000 1.575 118 T CA -0.037 62.037 62.100 -0.044 0.000 1.214 118 T CB -0.003 68.849 68.868 -0.027 0.000 1.262 118 T HN 0.248 nan 8.240 nan 0.000 0.883 119 Q N 0.037 119.772 119.800 -0.109 0.000 6.854 119 Q HA -0.134 4.206 4.340 -0.000 0.000 0.323 119 Q C 1.343 177.216 176.000 -0.212 0.000 0.934 119 Q CA 0.784 56.491 55.803 -0.161 0.000 0.575 119 Q CB -1.174 27.515 28.738 -0.081 0.000 0.509 119 Q HN 0.419 nan 8.270 nan 0.000 0.814 120 S N 1.206 116.831 115.700 -0.126 0.000 2.435 120 S HA -0.227 4.243 4.470 -0.000 0.000 0.250 120 S C 1.274 175.789 174.600 -0.142 0.000 1.065 120 S CA 2.652 60.806 58.200 -0.076 0.000 1.243 120 S CB -0.055 63.118 63.200 -0.045 0.000 1.158 120 S HN 0.664 nan 8.310 nan 0.000 0.430 121 Q N 0.562 120.205 119.800 -0.262 0.000 2.186 121 Q HA 0.378 4.718 4.340 -0.000 0.000 0.241 121 Q C -1.172 174.289 176.000 -0.900 0.000 0.849 121 Q CA -0.180 55.371 55.803 -0.420 0.000 1.053 121 Q CB -0.221 28.479 28.738 -0.063 0.000 1.146 121 Q HN 0.386 nan 8.270 nan 0.000 0.475 122 D N 0.106 119.952 120.400 -0.924 0.000 2.374 122 D HA 0.599 5.239 4.640 -0.000 0.000 0.239 122 D C 0.755 176.671 176.300 -0.639 0.000 0.991 122 D CA 0.594 54.211 54.000 -0.638 0.000 0.960 122 D CB 1.270 41.891 40.800 -0.298 0.000 1.284 122 D HN 0.169 nan 8.370 nan 0.000 0.512 123 G N 0.575 109.211 108.800 -0.273 0.000 2.661 123 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.327 123 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.327 123 G C 0.096 175.070 174.900 0.122 0.000 1.320 123 G CA 0.816 45.879 45.100 -0.061 0.000 0.997 123 G HN 0.853 nan 8.290 nan 0.000 0.543 124 T N -1.027 113.606 114.554 0.132 0.000 2.817 124 T HA 0.498 4.848 4.350 -0.000 0.000 0.295 124 T C 0.509 175.435 174.700 0.376 0.000 0.958 124 T CA 0.988 63.222 62.100 0.223 0.000 1.157 124 T CB 0.131 69.064 68.868 0.109 0.000 0.898 124 T HN 1.818 nan 8.240 nan 0.000 0.536 125 F N -0.825 119.124 119.950 -0.001 0.000 3.348 125 F HA 0.300 4.827 4.527 -0.000 0.000 0.380 125 F C 0.027 175.826 175.800 -0.001 0.000 1.182 125 F CA -0.725 57.274 58.000 -0.001 0.000 0.790 125 F CB 0.260 39.260 39.000 -0.000 0.000 1.777 125 F HN 0.471 nan 8.300 nan 0.000 0.478 126 D N 0.997 121.161 120.400 -0.394 0.000 2.520 126 D HA 0.179 4.819 4.640 -0.000 0.000 0.223 126 D C 0.626 176.812 176.300 -0.190 0.000 1.186 126 D CA 0.277 54.006 54.000 -0.453 0.000 0.821 126 D CB 1.131 41.516 40.800 -0.692 0.000 1.072 126 D HN 0.170 nan 8.370 nan 0.000 0.518 127 K N 0.210 120.556 120.400 -0.090 0.000 2.264 127 K HA 0.304 4.624 4.320 -0.000 0.000 0.272 127 K C 1.112 177.695 176.600 -0.028 0.000 1.003 127 K CA -0.561 55.699 56.287 -0.045 0.000 1.266 127 K CB 0.469 32.961 32.500 -0.013 0.000 1.820 127 K HN -0.194 nan 8.250 nan 0.000 0.818 128 L N -0.804 120.412 121.223 -0.012 0.000 3.783 128 L HA -0.345 3.995 4.340 -0.000 0.000 0.053 128 L C 0.051 176.911 176.870 -0.015 0.000 4.185 128 L CA 2.970 57.805 54.840 -0.008 0.000 0.841 128 L CB -2.493 39.565 42.059 -0.001 0.000 3.418 128 L HN 1.021 nan 8.230 nan 0.000 0.835 129 T N -3.819 110.723 114.554 -0.020 0.000 2.816 129 T HA 0.515 4.865 4.350 -0.000 0.000 0.299 129 T C 0.335 175.016 174.700 -0.032 0.000 1.230 129 T CA -0.478 61.609 62.100 -0.023 0.000 1.007 129 T CB 2.059 70.918 68.868 -0.016 0.000 1.289 129 T HN 0.281 nan 8.240 nan 0.000 0.508 130 K N 0.104 120.485 120.400 -0.032 0.000 2.404 130 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 130 K C 1.525 178.110 176.600 -0.026 0.000 1.023 130 K CA 0.065 56.330 56.287 -0.036 0.000 1.094 130 K CB 0.215 32.692 32.500 -0.037 0.000 0.841 130 K HN 0.618 nan 8.250 nan 0.000 0.523 131 K N 1.511 121.899 120.400 -0.019 0.000 2.128 131 K HA -0.097 4.222 4.320 -0.000 0.000 0.202 131 K C 1.727 178.320 176.600 -0.011 0.000 1.050 131 K CA 0.799 57.078 56.287 -0.014 0.000 0.966 131 K CB 0.281 32.775 32.500 -0.011 0.000 0.759 131 K HN -0.070 nan 8.250 nan 0.000 0.454 132 E N 1.026 121.219 120.200 -0.011 0.000 2.331 132 E HA -0.154 4.195 4.350 -0.000 0.000 0.199 132 E C 1.109 177.706 176.600 -0.005 0.000 1.008 132 E CA 1.050 57.446 56.400 -0.006 0.000 0.843 132 E CB -0.046 29.651 29.700 -0.005 0.000 0.761 132 E HN 0.400 nan 8.360 nan 0.000 0.507 133 A N 0.771 123.583 122.820 -0.014 0.000 1.994 133 A HA -0.107 4.213 4.320 -0.000 0.000 0.202 133 A C 1.982 179.566 177.584 -0.001 0.000 1.286 133 A CA 1.182 53.210 52.037 -0.015 0.000 0.653 133 A CB -1.279 17.701 19.000 -0.033 0.000 0.926 133 A HN 0.387 nan 8.150 nan 0.000 0.494 134 L N -1.517 119.704 121.223 -0.004 0.000 2.187 134 L HA -0.044 4.296 4.340 -0.000 0.000 0.213 134 L C 1.579 178.450 176.870 0.001 0.000 1.100 134 L CA 1.770 56.611 54.840 0.001 0.000 0.765 134 L CB -0.583 41.475 42.059 -0.002 0.000 0.904 134 L HN 0.410 nan 8.230 nan 0.000 0.437 135 M N -0.857 118.742 119.600 -0.002 0.000 2.729 135 M HA 0.182 4.662 4.480 -0.000 0.000 0.229 135 M C 1.141 177.441 176.300 0.000 0.000 1.280 135 M CA 0.435 55.733 55.300 -0.002 0.000 1.012 135 M CB -0.346 32.251 32.600 -0.004 0.000 1.603 135 M HN 0.106 nan 8.290 nan 0.000 0.452 136 R N -1.806 118.697 120.500 0.005 0.000 2.467 136 R HA 0.077 4.417 4.340 -0.000 0.000 0.253 136 R C 1.305 177.614 176.300 0.016 0.000 0.910 136 R CA 1.177 57.282 56.100 0.009 0.000 1.167 136 R CB 0.160 30.468 30.300 0.013 0.000 1.748 136 R HN 0.403 nan 8.270 nan 0.000 0.465 137 T N -1.247 113.318 114.554 0.018 0.000 3.067 137 T HA -0.052 4.298 4.350 -0.000 0.000 0.261 137 T C 1.759 176.466 174.700 0.013 0.000 1.110 137 T CA 0.764 62.878 62.100 0.024 0.000 1.113 137 T CB -0.140 68.745 68.868 0.029 0.000 0.917 137 T HN 0.362 nan 8.240 nan 0.000 0.499 138 R N 1.319 121.822 120.500 0.006 0.000 2.115 138 R HA 0.085 4.425 4.340 -0.000 0.000 0.230 138 R C 2.363 178.659 176.300 -0.007 0.000 1.111 138 R CA 1.361 57.460 56.100 -0.002 0.000 0.976 138 R CB -0.531 29.767 30.300 -0.004 0.000 0.870 138 R HN 0.464 nan 8.270 nan 0.000 0.445 139 E N 0.787 120.985 120.200 -0.005 0.000 2.110 139 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 139 E C 1.521 178.115 176.600 -0.011 0.000 0.988 139 E CA 1.002 57.396 56.400 -0.010 0.000 0.804 139 E CB 0.058 29.753 29.700 -0.008 0.000 0.745 139 E HN 0.297 nan 8.360 nan 0.000 0.458 140 L N 1.794 123.016 121.223 -0.002 0.000 1.910 140 L HA -0.281 4.059 4.340 -0.000 0.000 0.221 140 L C 2.512 179.380 176.870 -0.004 0.000 1.084 140 L CA 2.343 57.184 54.840 0.002 0.000 0.779 140 L CB -1.117 40.950 42.059 0.014 0.000 0.888 140 L HN 0.220 nan 8.230 nan 0.000 0.432 141 E N -0.234 119.966 120.200 0.000 0.000 2.217 141 E HA -0.383 3.967 4.350 -0.000 0.000 0.219 141 E C 2.067 178.651 176.600 -0.027 0.000 1.070 141 E CA 1.776 58.173 56.400 -0.005 0.000 0.889 141 E CB -0.675 29.023 29.700 -0.003 0.000 0.768 141 E HN 0.363 nan 8.360 nan 0.000 0.465 142 K N 1.203 121.582 120.400 -0.035 0.000 1.981 142 K HA -0.185 4.135 4.320 -0.000 0.000 0.228 142 K C 2.525 179.089 176.600 -0.061 0.000 1.050 142 K CA 2.143 58.396 56.287 -0.056 0.000 1.001 142 K CB -0.744 31.729 32.500 -0.045 0.000 0.738 142 K HN 0.468 nan 8.250 nan 0.000 0.447 143 L N -0.424 120.771 121.223 -0.046 0.000 2.622 143 L HA 0.048 4.388 4.340 -0.000 0.000 0.233 143 L C 1.760 178.613 176.870 -0.028 0.000 1.156 143 L CA 0.784 55.596 54.840 -0.046 0.000 0.866 143 L CB -0.136 41.896 42.059 -0.045 0.000 0.980 143 L HN 0.033 nan 8.230 nan 0.000 0.448 144 E N 2.213 122.404 120.200 -0.015 0.000 2.051 144 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 144 E C 1.439 178.053 176.600 0.023 0.000 0.979 144 E CA 1.291 57.700 56.400 0.015 0.000 0.803 144 E CB -0.156 29.559 29.700 0.026 0.000 0.761 144 E HN 0.782 nan 8.360 nan 0.000 0.451 145 N N 0.100 118.794 118.700 -0.009 0.000 2.314 145 N HA -0.040 4.700 4.740 -0.000 0.000 0.200 145 N C 0.855 176.364 175.510 -0.001 0.000 1.135 145 N CA 0.602 53.663 53.050 0.018 0.000 0.835 145 N CB 0.266 38.730 38.487 -0.038 0.000 0.989 145 N HN -0.036 nan 8.380 nan 0.000 0.478 146 S N -1.118 114.549 115.700 -0.054 0.000 2.632 146 S HA 0.362 4.832 4.470 -0.000 0.000 0.237 146 S C 0.079 174.613 174.600 -0.110 0.000 1.037 146 S CA -0.588 57.569 58.200 -0.071 0.000 1.009 146 S CB 0.235 63.383 63.200 -0.087 0.000 0.974 146 S HN 0.115 nan 8.310 nan 0.000 0.544 147 L N 0.595 121.765 121.223 -0.089 0.000 2.408 147 L HA 0.779 5.119 4.340 -0.000 0.000 0.268 147 L C 0.715 177.583 176.870 -0.004 0.000 0.986 147 L CA -0.280 54.518 54.840 -0.069 0.000 0.820 147 L CB 2.071 44.103 42.059 -0.045 0.000 1.303 147 L HN 0.333 nan 8.230 nan 0.000 0.411 148 G N 0.953 109.786 108.800 0.055 0.000 3.976 148 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.178 148 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.178 148 G C 0.854 176.095 174.900 0.568 0.000 0.859 148 G CA 0.222 45.511 45.100 0.314 0.000 0.895 148 G HN 0.748 nan 8.290 nan 0.000 0.390 149 G N 0.409 109.402 108.800 0.322 0.000 3.061 149 G HA2 0.369 4.329 3.960 -0.000 0.000 0.208 149 G HA3 0.369 4.329 3.960 -0.000 0.000 0.208 149 G C 0.925 175.850 174.900 0.043 0.000 1.175 149 G CA 1.158 46.551 45.100 0.488 0.000 0.812 149 G HN 0.792 nan 8.290 nan 0.000 0.523 150 I N -1.294 119.305 120.570 0.048 0.000 4.604 150 I HA 0.101 4.271 4.170 -0.000 0.000 0.384 150 I C 2.146 178.298 176.117 0.059 0.000 1.155 150 I CA 0.132 61.389 61.300 -0.071 0.000 1.313 150 I CB 0.019 38.038 38.000 0.032 0.000 2.167 150 I HN 0.174 nan 8.210 nan 0.000 0.704 151 K N 0.035 120.548 120.400 0.190 0.000 2.127 151 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 151 K C 0.176 176.889 176.600 0.188 0.000 1.047 151 K CA 2.171 58.577 56.287 0.198 0.000 0.927 151 K CB -0.095 32.567 32.500 0.270 0.000 0.716 151 K HN 0.239 nan 8.250 nan 0.000 0.450 152 D N -0.687 119.871 120.400 0.264 0.000 2.672 152 D HA 0.092 4.732 4.640 -0.000 0.000 0.287 152 D C -0.740 175.673 176.300 0.188 0.000 1.559 152 D CA -0.066 54.071 54.000 0.229 0.000 0.796 152 D CB 0.551 41.501 40.800 0.251 0.000 1.181 152 D HN 0.159 nan 8.370 nan 0.000 0.458 153 M N 1.509 121.057 119.600 -0.087 0.000 3.028 153 M HA 0.313 4.793 4.480 -0.000 0.000 0.296 153 M C 0.449 176.697 176.300 -0.086 0.000 1.314 153 M CA -0.201 54.894 55.300 -0.342 0.000 1.383 153 M CB 0.085 31.850 32.600 -1.391 0.000 1.128 153 M HN -0.030 nan 8.290 nan 0.000 0.544 154 G N 2.081 110.932 108.800 0.085 0.000 3.263 154 G HA2 0.380 4.340 3.960 -0.000 0.000 0.246 154 G HA3 0.380 4.340 3.960 -0.000 0.000 0.246 154 G C 0.310 175.147 174.900 -0.106 0.000 0.982 154 G CA 0.024 45.262 45.100 0.231 0.000 1.897 154 G HN 0.766 nan 8.290 nan 0.000 0.624 155 G N -0.476 108.078 108.800 -0.411 0.000 2.727 155 G HA2 0.577 4.537 3.960 -0.000 0.000 0.289 155 G HA3 0.577 4.537 3.960 -0.000 0.000 0.289 155 G C -0.949 173.532 174.900 -0.697 0.000 1.418 155 G CA -1.103 43.698 45.100 -0.498 0.000 0.818 155 G HN 0.713 nan 8.290 nan 0.000 0.486 156 L N -1.124 119.815 121.223 -0.472 0.000 2.265 156 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 156 L C -2.561 174.192 176.870 -0.195 0.000 1.033 156 L CA -1.978 52.639 54.840 -0.373 0.000 0.814 156 L CB 1.111 43.010 42.059 -0.267 0.000 1.203 156 L HN 0.050 nan 8.230 nan 0.000 0.423 157 P HA -0.038 nan 4.420 nan 0.000 0.260 157 P C -0.240 177.056 177.300 -0.007 0.000 1.172 157 P CA 0.260 63.335 63.100 -0.042 0.000 0.760 157 P CB 0.475 32.181 31.700 0.010 0.000 0.773 158 D N 1.912 122.323 120.400 0.018 0.000 2.369 158 D HA 0.224 4.864 4.640 -0.000 0.000 0.211 158 D C 0.009 176.364 176.300 0.092 0.000 1.077 158 D CA -0.050 53.973 54.000 0.038 0.000 0.842 158 D CB 0.475 41.292 40.800 0.029 0.000 0.947 158 D HN 0.301 nan 8.370 nan 0.000 0.509 159 A N 0.713 123.598 122.820 0.109 0.000 2.513 159 A HA 0.439 4.759 4.320 -0.000 0.000 0.285 159 A C -1.702 175.987 177.584 0.175 0.000 1.047 159 A CA -0.760 51.402 52.037 0.208 0.000 0.864 159 A CB 0.875 20.003 19.000 0.215 0.000 1.373 159 A HN 0.116 nan 8.150 nan 0.000 0.403 160 L N 2.160 123.531 121.223 0.247 0.000 2.360 160 L HA 0.931 5.271 4.340 -0.000 0.000 0.271 160 L C -0.974 176.083 176.870 0.310 0.000 1.057 160 L CA -0.657 54.301 54.840 0.196 0.000 0.803 160 L CB 1.307 43.451 42.059 0.142 0.000 1.207 160 L HN 0.685 nan 8.230 nan 0.000 0.445 161 F N 5.450 125.406 119.950 0.010 0.000 2.562 161 F HA 0.654 5.181 4.527 -0.000 0.000 0.319 161 F C -1.116 174.727 175.800 0.072 0.000 1.154 161 F CA -0.627 57.391 58.000 0.030 0.000 0.931 161 F CB 1.561 40.455 39.000 -0.177 0.000 1.198 161 F HN 0.420 nan 8.300 nan 0.000 0.444 162 V N 5.806 125.341 119.914 -0.632 0.000 3.001 162 V HA 0.543 4.663 4.120 -0.000 0.000 0.314 162 V C 0.233 175.981 176.094 -0.578 0.000 1.099 162 V CA -0.606 61.449 62.300 -0.408 0.000 0.989 162 V CB 1.596 33.314 31.823 -0.176 0.000 1.040 162 V HN 1.072 nan 8.190 nan 0.000 0.434 163 I N 0.245 120.672 120.570 -0.238 0.000 2.244 163 I HA 0.146 4.316 4.170 -0.000 0.000 0.231 163 I C 0.712 176.759 176.117 -0.116 0.000 1.065 163 I CA 1.414 62.627 61.300 -0.145 0.000 1.358 163 I CB 0.349 38.352 38.000 0.004 0.000 1.130 163 I HN 0.978 nan 8.210 nan 0.000 0.411 164 D N 0.499 120.868 120.400 -0.052 0.000 2.412 164 D HA 0.378 5.018 4.640 -0.000 0.000 0.224 164 D C 0.732 177.005 176.300 -0.044 0.000 1.093 164 D CA 0.288 54.267 54.000 -0.035 0.000 0.850 164 D CB 1.739 42.534 40.800 -0.008 0.000 1.046 164 D HN 0.404 nan 8.370 nan 0.000 0.507 165 A N 4.163 126.926 122.820 -0.095 0.000 1.852 165 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 165 A C 1.702 179.182 177.584 -0.174 0.000 1.215 165 A CA 2.294 54.248 52.037 -0.139 0.000 0.641 165 A CB -0.842 18.068 19.000 -0.150 0.000 0.838 165 A HN 0.739 nan 8.150 nan 0.000 0.450 166 D N -1.990 118.303 120.400 -0.179 0.000 2.263 166 D HA -0.196 4.444 4.640 -0.000 0.000 0.208 166 D C 1.486 177.575 176.300 -0.352 0.000 0.971 166 D CA 1.667 55.477 54.000 -0.318 0.000 0.867 166 D CB -0.622 40.048 40.800 -0.216 0.000 0.929 166 D HN 0.713 nan 8.370 nan 0.000 0.492 167 H N 0.055 119.010 119.070 -0.192 0.000 2.502 167 H HA 0.081 4.637 4.556 -0.000 0.000 0.283 167 H C 0.457 175.760 175.328 -0.042 0.000 1.015 167 H CA 0.932 56.940 56.048 -0.068 0.000 1.298 167 H CB 0.229 29.976 29.762 -0.025 0.000 1.411 167 H HN -0.026 nan 8.280 nan 0.000 0.556 168 E N 0.566 120.690 120.200 -0.127 0.000 2.338 168 E HA 0.021 4.371 4.350 -0.000 0.000 0.231 168 E C 0.748 177.212 176.600 -0.226 0.000 1.231 168 E CA -0.205 56.091 56.400 -0.175 0.000 1.490 168 E CB -0.386 29.226 29.700 -0.147 0.000 1.360 168 E HN 0.613 nan 8.360 nan 0.000 0.435 169 H N 1.934 120.881 119.070 -0.205 0.000 2.699 169 H HA -0.253 4.303 4.556 -0.000 0.000 0.288 169 H C 2.166 177.348 175.328 -0.242 0.000 1.055 169 H CA 2.365 58.302 56.048 -0.185 0.000 1.125 169 H CB -0.370 29.302 29.762 -0.150 0.000 1.520 169 H HN 0.286 nan 8.280 nan 0.000 0.747 170 I N 0.088 120.615 120.570 -0.072 0.000 2.103 170 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 170 I C 2.841 178.619 176.117 -0.566 0.000 1.036 170 I CA 1.873 63.033 61.300 -0.233 0.000 1.300 170 I CB -1.455 36.462 38.000 -0.137 0.000 1.010 170 I HN 0.259 nan 8.210 nan 0.000 0.406 171 A N 2.249 124.532 122.820 -0.895 0.000 1.852 171 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 171 A C 2.378 179.553 177.584 -0.682 0.000 1.215 171 A CA 2.608 53.807 52.037 -1.397 0.000 0.641 171 A CB -1.119 17.147 19.000 -1.223 0.000 0.838 171 A HN 0.550 nan 8.150 nan 0.000 0.450 172 I N -0.347 119.972 120.570 -0.418 0.000 2.091 172 I HA -0.333 3.837 4.170 -0.000 0.000 0.239 172 I C 2.581 178.565 176.117 -0.223 0.000 1.061 172 I CA 2.153 63.296 61.300 -0.261 0.000 1.317 172 I CB -0.587 37.283 38.000 -0.215 0.000 1.031 172 I HN 0.459 nan 8.210 nan 0.000 0.401 173 K N 1.156 121.430 120.400 -0.210 0.000 2.228 173 K HA -0.286 4.034 4.320 -0.000 0.000 0.205 173 K C 1.959 178.475 176.600 -0.140 0.000 1.045 173 K CA 2.048 58.245 56.287 -0.150 0.000 0.931 173 K CB -0.083 32.347 32.500 -0.116 0.000 0.727 173 K HN 0.375 nan 8.250 nan 0.000 0.458 174 E N -0.424 119.654 120.200 -0.203 0.000 2.076 174 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 174 E C 1.796 178.349 176.600 -0.078 0.000 0.979 174 E CA 0.854 57.173 56.400 -0.135 0.000 0.807 174 E CB -0.066 29.513 29.700 -0.201 0.000 0.761 174 E HN 0.430 nan 8.360 nan 0.000 0.454 175 A N 1.282 124.039 122.820 -0.105 0.000 1.851 175 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 175 A C 1.848 179.398 177.584 -0.056 0.000 1.195 175 A CA 2.073 54.078 52.037 -0.054 0.000 0.622 175 A CB -1.062 17.903 19.000 -0.058 0.000 0.831 175 A HN 0.286 nan 8.150 nan 0.000 0.444 176 N N 0.736 119.387 118.700 -0.082 0.000 2.023 176 N HA -0.244 4.496 4.740 -0.000 0.000 0.200 176 N C 1.629 177.105 175.510 -0.056 0.000 1.048 176 N CA 1.776 54.779 53.050 -0.079 0.000 0.872 176 N CB -0.627 37.805 38.487 -0.091 0.000 1.070 176 N HN 0.637 nan 8.380 nan 0.000 0.441 177 N N 0.188 118.858 118.700 -0.050 0.000 2.417 177 N HA -0.143 4.597 4.740 -0.000 0.000 0.187 177 N C 0.959 176.458 175.510 -0.018 0.000 1.027 177 N CA 0.653 53.684 53.050 -0.032 0.000 0.891 177 N CB -0.077 38.393 38.487 -0.027 0.000 0.956 177 N HN 0.157 nan 8.380 nan 0.000 0.442 178 L N -0.069 121.144 121.223 -0.015 0.000 2.554 178 L HA 0.304 4.644 4.340 -0.000 0.000 0.225 178 L C 0.839 177.705 176.870 -0.007 0.000 1.104 178 L CA 0.844 55.684 54.840 -0.001 0.000 0.866 178 L CB -0.378 41.690 42.059 0.016 0.000 1.047 178 L HN 0.260 nan 8.230 nan 0.000 0.468 179 G N 1.028 109.818 108.800 -0.017 0.000 2.370 179 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.268 179 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.268 179 G C -0.220 174.675 174.900 -0.009 0.000 1.122 179 G CA 0.140 45.230 45.100 -0.018 0.000 0.963 179 G HN 0.085 nan 8.290 nan 0.000 0.500 180 I N 0.440 121.004 120.570 -0.010 0.000 2.521 180 I HA 0.275 4.445 4.170 -0.000 0.000 0.277 180 I C -2.127 174.000 176.117 0.016 0.000 1.054 180 I CA -2.899 58.410 61.300 0.016 0.000 1.117 180 I CB 1.210 39.226 38.000 0.027 0.000 1.217 180 I HN -0.121 nan 8.210 nan 0.000 0.469 181 P HA -0.019 nan 4.420 nan 0.000 0.263 181 P C -0.451 176.877 177.300 0.047 0.000 1.168 181 P CA 0.352 63.448 63.100 -0.006 0.000 0.759 181 P CB 0.617 32.391 31.700 0.123 0.000 0.782 182 V N 4.609 124.443 119.914 -0.133 0.000 2.487 182 V HA 0.414 4.534 4.120 -0.000 0.000 0.298 182 V C -0.353 175.676 176.094 -0.109 0.000 1.028 182 V CA -0.340 61.943 62.300 -0.028 0.000 0.860 182 V CB 1.138 32.906 31.823 -0.092 0.000 0.991 182 V HN 0.316 nan 8.190 nan 0.000 0.427 183 F N 3.329 123.370 119.950 0.153 0.000 2.375 183 F HA 0.811 5.338 4.527 -0.000 0.000 0.361 183 F C 0.447 176.232 175.800 -0.025 0.000 1.117 183 F CA -0.472 57.663 58.000 0.226 0.000 1.037 183 F CB 1.707 40.966 39.000 0.431 0.000 1.192 183 F HN 0.590 nan 8.300 nan 0.000 0.452 184 A N 4.200 127.032 122.820 0.020 0.000 2.449 184 A HA 0.759 5.079 4.320 -0.000 0.000 0.302 184 A C -0.749 176.746 177.584 -0.149 0.000 1.048 184 A CA -0.803 51.114 52.037 -0.200 0.000 0.708 184 A CB 1.288 20.178 19.000 -0.182 0.000 1.274 184 A HN 0.851 nan 8.150 nan 0.000 0.410 185 I N 1.460 121.908 120.570 -0.204 0.000 2.322 185 I HA 0.599 4.769 4.170 -0.000 0.000 0.292 185 I C -0.405 175.650 176.117 -0.103 0.000 1.060 185 I CA -0.639 60.587 61.300 -0.124 0.000 1.309 185 I CB 0.837 38.775 38.000 -0.103 0.000 1.415 185 I HN 0.428 nan 8.210 nan 0.000 0.492 186 V N 4.083 123.935 119.914 -0.102 0.000 2.370 186 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 186 V C 0.116 176.181 176.094 -0.049 0.000 1.029 186 V CA -0.501 61.737 62.300 -0.103 0.000 0.870 186 V CB 1.264 32.985 31.823 -0.171 0.000 0.984 186 V HN 0.835 nan 8.190 nan 0.000 0.451 187 D N 3.438 123.835 120.400 -0.005 0.000 2.414 187 D HA 0.104 4.744 4.640 -0.000 0.000 0.251 187 D C 0.850 177.198 176.300 0.079 0.000 1.252 187 D CA 0.471 54.506 54.000 0.058 0.000 0.999 187 D CB 1.795 42.645 40.800 0.083 0.000 1.093 187 D HN 0.896 nan 8.370 nan 0.000 0.515 188 T N -0.573 114.073 114.554 0.153 0.000 4.029 188 T HA 0.118 4.468 4.350 -0.000 0.000 0.226 188 T C 0.438 175.298 174.700 0.268 0.000 0.838 188 T CA -0.164 62.058 62.100 0.205 0.000 0.907 188 T CB -0.890 68.134 68.868 0.261 0.000 1.296 188 T HN 0.543 nan 8.240 nan 0.000 0.711 189 N N -2.301 116.498 118.700 0.164 0.000 1.874 189 N HA 0.012 4.752 4.740 -0.000 0.000 0.244 189 N C -0.359 175.175 175.510 0.040 0.000 1.422 189 N CA -0.435 52.709 53.050 0.156 0.000 0.727 189 N CB 0.191 38.797 38.487 0.198 0.000 1.128 189 N HN 0.191 nan 8.380 nan 0.000 0.566 190 S N 0.130 115.827 115.700 -0.006 0.000 2.669 190 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 190 S C -0.856 173.687 174.600 -0.096 0.000 1.225 190 S CA -0.423 57.737 58.200 -0.068 0.000 0.991 190 S CB 0.915 64.062 63.200 -0.087 0.000 0.987 190 S HN 0.250 nan 8.310 nan 0.000 0.552 191 D N 1.742 122.068 120.400 -0.125 0.000 2.428 191 D HA 0.262 4.902 4.640 -0.000 0.000 0.221 191 D C -1.467 174.747 176.300 -0.144 0.000 1.123 191 D CA -2.088 51.836 54.000 -0.127 0.000 0.869 191 D CB 1.114 41.843 40.800 -0.118 0.000 1.032 191 D HN 0.135 nan 8.370 nan 0.000 0.506 192 P HA -0.132 nan 4.420 nan 0.000 0.229 192 P C 0.916 178.126 177.300 -0.149 0.000 1.150 192 P CA 0.423 63.411 63.100 -0.187 0.000 0.765 192 P CB 0.511 32.066 31.700 -0.242 0.000 0.783 193 D N 1.411 121.736 120.400 -0.123 0.000 2.126 193 D HA -0.179 4.461 4.640 -0.000 0.000 0.190 193 D C 2.069 178.296 176.300 -0.121 0.000 1.001 193 D CA 2.179 56.115 54.000 -0.106 0.000 0.841 193 D CB -1.065 39.679 40.800 -0.092 0.000 0.949 193 D HN 0.159 nan 8.370 nan 0.000 0.446 194 G N -0.930 107.789 108.800 -0.134 0.000 2.985 194 G HA2 0.175 4.135 3.960 -0.000 0.000 0.209 194 G HA3 0.175 4.135 3.960 -0.000 0.000 0.209 194 G C 0.075 174.876 174.900 -0.165 0.000 1.165 194 G CA 0.027 45.042 45.100 -0.142 0.000 0.776 194 G HN 0.231 nan 8.290 nan 0.000 0.541 195 V N 1.708 121.516 119.914 -0.176 0.000 2.348 195 V HA 0.155 4.275 4.120 -0.000 0.000 0.270 195 V C 0.569 176.508 176.094 -0.258 0.000 1.037 195 V CA -0.680 61.502 62.300 -0.197 0.000 0.872 195 V CB 1.374 33.097 31.823 -0.167 0.000 1.002 195 V HN 0.114 nan 8.190 nan 0.000 0.464 196 D N 3.518 123.686 120.400 -0.386 0.000 2.123 196 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 196 D C 0.376 176.214 176.300 -0.770 0.000 0.992 196 D CA 1.960 55.572 54.000 -0.646 0.000 0.833 196 D CB 0.084 40.333 40.800 -0.918 0.000 0.954 196 D HN 0.495 nan 8.370 nan 0.000 0.455 197 F N 0.507 120.282 119.950 -0.293 0.000 2.363 197 F HA 0.268 4.795 4.527 -0.000 0.000 0.366 197 F C 0.313 176.062 175.800 -0.086 0.000 1.083 197 F CA -0.947 56.932 58.000 -0.201 0.000 1.176 197 F CB 0.863 39.654 39.000 -0.349 0.000 1.432 197 F HN -0.366 nan 8.300 nan 0.000 0.482 198 V N 4.732 124.684 119.914 0.063 0.000 2.999 198 V HA 0.252 4.372 4.120 -0.000 0.000 0.307 198 V C 0.073 176.194 176.094 0.044 0.000 1.084 198 V CA 0.172 62.453 62.300 -0.033 0.000 1.155 198 V CB 0.872 32.585 31.823 -0.183 0.000 0.975 198 V HN 0.526 nan 8.190 nan 0.000 0.490 199 I N 7.661 128.212 120.570 -0.031 0.000 2.563 199 I HA 0.332 4.501 4.170 -0.000 0.000 0.281 199 I C -2.148 173.954 176.117 -0.025 0.000 1.110 199 I CA -1.493 59.812 61.300 0.008 0.000 1.073 199 I CB 1.825 39.799 38.000 -0.043 0.000 1.215 199 I HN 0.528 nan 8.210 nan 0.000 0.460 200 P HA 0.085 nan 4.420 nan 0.000 0.323 200 P C 0.487 177.865 177.300 0.129 0.000 1.374 200 P CA 0.589 63.733 63.100 0.073 0.000 0.798 200 P CB 0.235 32.062 31.700 0.211 0.000 1.763 201 G N -1.090 107.826 108.800 0.193 0.000 2.846 201 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.660 201 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.660 201 G C -0.177 174.855 174.900 0.220 0.000 1.464 201 G CA -0.340 44.934 45.100 0.290 0.000 0.891 201 G HN 0.811 nan 8.290 nan 0.000 0.552 202 N N 0.871 119.732 118.700 0.269 0.000 2.356 202 N HA 0.064 4.804 4.740 -0.000 0.000 0.252 202 N C 1.341 176.902 175.510 0.084 0.000 1.241 202 N CA 0.688 53.791 53.050 0.088 0.000 0.861 202 N CB 0.679 39.122 38.487 -0.073 0.000 1.075 202 N HN 0.703 nan 8.380 nan 0.000 0.461 203 D N 0.759 121.205 120.400 0.075 0.000 2.423 203 D HA -0.024 4.616 4.640 -0.000 0.000 0.208 203 D C -0.174 176.160 176.300 0.056 0.000 1.068 203 D CA 0.219 54.251 54.000 0.052 0.000 0.860 203 D CB 0.031 40.851 40.800 0.034 0.000 0.992 203 D HN 0.663 nan 8.370 nan 0.000 0.504 204 D N -0.162 120.306 120.400 0.114 0.000 2.712 204 D HA 0.369 5.009 4.640 -0.000 0.000 0.300 204 D C -0.037 176.362 176.300 0.164 0.000 1.521 204 D CA -0.620 53.442 54.000 0.103 0.000 0.790 204 D CB 0.173 41.005 40.800 0.052 0.000 1.155 204 D HN 0.229 nan 8.370 nan 0.000 0.456 205 A N 0.884 123.808 122.820 0.173 0.000 2.252 205 A HA 0.572 4.892 4.320 -0.000 0.000 0.305 205 A C 1.446 179.077 177.584 0.080 0.000 1.097 205 A CA -0.702 51.442 52.037 0.178 0.000 0.849 205 A CB 0.404 19.475 19.000 0.118 0.000 1.142 205 A HN 0.287 nan 8.150 nan 0.000 0.499 206 I N -2.049 118.559 120.570 0.063 0.000 2.676 206 I HA -0.012 4.158 4.170 -0.000 0.000 0.259 206 I C 1.356 177.485 176.117 0.020 0.000 1.194 206 I CA 1.518 62.840 61.300 0.035 0.000 1.473 206 I CB -0.848 37.168 38.000 0.028 0.000 1.096 206 I HN 0.695 nan 8.210 nan 0.000 0.443 207 R N 0.744 121.251 120.500 0.012 0.000 2.287 207 R HA 0.353 4.693 4.340 -0.000 0.000 0.197 207 R C 2.232 178.522 176.300 -0.016 0.000 0.900 207 R CA 0.837 56.936 56.100 -0.003 0.000 1.052 207 R CB 0.119 30.413 30.300 -0.009 0.000 1.117 207 R HN 0.405 nan 8.270 nan 0.000 0.568 208 A N 1.371 124.182 122.820 -0.016 0.000 2.131 208 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 208 A C 1.945 179.522 177.584 -0.011 0.000 1.158 208 A CA 1.706 53.707 52.037 -0.059 0.000 0.665 208 A CB -0.414 18.595 19.000 0.015 0.000 0.795 208 A HN 0.166 nan 8.150 nan 0.000 0.460 209 V N -2.848 117.085 119.914 0.032 0.000 2.943 209 V HA -0.032 4.088 4.120 -0.000 0.000 0.211 209 V C 2.345 178.483 176.094 0.073 0.000 1.187 209 V CA 1.429 63.777 62.300 0.080 0.000 1.278 209 V CB -1.865 30.005 31.823 0.077 0.000 1.008 209 V HN 0.544 nan 8.190 nan 0.000 0.509 210 T N 0.256 114.833 114.554 0.038 0.000 2.731 210 T HA -0.392 3.958 4.350 -0.000 0.000 0.259 210 T C 1.714 176.406 174.700 -0.012 0.000 1.054 210 T CA 2.679 64.781 62.100 0.004 0.000 1.158 210 T CB -1.147 67.715 68.868 -0.010 0.000 0.847 210 T HN 0.313 nan 8.240 nan 0.000 0.470 211 L N 0.049 121.266 121.223 -0.010 0.000 1.915 211 L HA -0.009 4.331 4.340 -0.000 0.000 0.225 211 L C 2.510 179.358 176.870 -0.037 0.000 1.084 211 L CA 2.226 57.044 54.840 -0.036 0.000 0.788 211 L CB -1.079 40.956 42.059 -0.040 0.000 0.892 211 L HN 0.289 nan 8.230 nan 0.000 0.434 212 Y N -1.263 118.981 120.300 -0.093 0.000 2.256 212 Y HA -0.301 4.249 4.550 -0.000 0.000 0.288 212 Y C 2.308 178.167 175.900 -0.068 0.000 1.155 212 Y CA 1.271 59.315 58.100 -0.093 0.000 1.203 212 Y CB 0.016 38.443 38.460 -0.055 0.000 0.980 212 Y HN 0.247 nan 8.280 nan 0.000 0.530 213 L N -0.075 121.262 121.223 0.190 0.000 1.943 213 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 213 L C 2.520 179.356 176.870 -0.057 0.000 1.074 213 L CA 2.495 57.407 54.840 0.120 0.000 0.759 213 L CB -1.369 40.763 42.059 0.122 0.000 0.888 213 L HN 0.202 nan 8.230 nan 0.000 0.433 214 G N -1.231 107.518 108.800 -0.085 0.000 2.442 214 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 214 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 214 G C 1.484 176.289 174.900 -0.157 0.000 1.141 214 G CA 0.780 45.796 45.100 -0.139 0.000 0.763 214 G HN 0.706 nan 8.290 nan 0.000 0.554 215 A N -0.322 122.395 122.820 -0.172 0.000 2.209 215 A HA 0.327 4.647 4.320 -0.000 0.000 0.212 215 A C 2.265 179.682 177.584 -0.277 0.000 1.158 215 A CA 1.254 53.139 52.037 -0.254 0.000 0.742 215 A CB -0.028 18.748 19.000 -0.374 0.000 0.790 215 A HN 0.259 nan 8.150 nan 0.000 0.472 216 V N -1.230 118.559 119.914 -0.207 0.000 3.125 216 V HA 0.012 4.132 4.120 -0.000 0.000 0.249 216 V C 2.787 178.816 176.094 -0.110 0.000 1.113 216 V CA 1.091 63.273 62.300 -0.196 0.000 1.106 216 V CB -0.327 31.326 31.823 -0.284 0.000 0.768 216 V HN 0.530 nan 8.190 nan 0.000 0.468 217 A N 0.574 123.317 122.820 -0.128 0.000 1.972 217 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 217 A C 1.778 179.293 177.584 -0.115 0.000 1.169 217 A CA 1.516 53.473 52.037 -0.132 0.000 0.635 217 A CB -0.403 18.452 19.000 -0.242 0.000 0.810 217 A HN 0.588 nan 8.150 nan 0.000 0.446 218 A N -0.855 121.883 122.820 -0.137 0.000 3.168 218 A HA 0.508 4.828 4.320 -0.000 0.000 0.260 218 A C 0.690 178.195 177.584 -0.132 0.000 1.598 218 A CA 0.839 52.799 52.037 -0.129 0.000 1.285 218 A CB -0.675 18.243 19.000 -0.136 0.000 1.149 218 A HN 0.625 nan 8.150 nan 0.000 0.630 219 T N -2.212 112.273 114.554 -0.114 0.000 3.945 219 T HA -0.108 4.242 4.350 -0.000 0.000 0.307 219 T C 1.332 175.975 174.700 -0.094 0.000 0.891 219 T CA 1.153 63.186 62.100 -0.112 0.000 1.223 219 T CB -0.785 67.996 68.868 -0.144 0.000 1.008 219 T HN 0.186 nan 8.240 nan 0.000 0.465 220 V N 3.631 123.486 119.914 -0.099 0.000 2.594 220 V HA 0.011 4.131 4.120 -0.000 0.000 0.253 220 V C 2.728 178.789 176.094 -0.056 0.000 1.069 220 V CA 2.380 64.627 62.300 -0.088 0.000 1.082 220 V CB -0.971 30.790 31.823 -0.102 0.000 0.680 220 V HN 0.553 nan 8.190 nan 0.000 0.469 221 R N 0.888 121.358 120.500 -0.050 0.000 2.170 221 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 221 R C 0.611 176.884 176.300 -0.045 0.000 1.145 221 R CA 1.395 57.467 56.100 -0.047 0.000 0.984 221 R CB 0.063 30.328 30.300 -0.059 0.000 0.869 221 R HN 0.395 nan 8.270 nan 0.000 0.455 222 E N -0.122 120.050 120.200 -0.047 0.000 2.546 222 E HA 0.159 4.509 4.350 -0.000 0.000 0.227 222 E C -0.205 176.374 176.600 -0.035 0.000 1.009 222 E CA -0.133 56.244 56.400 -0.040 0.000 0.813 222 E CB 1.438 31.114 29.700 -0.041 0.000 1.269 222 E HN 0.478 nan 8.360 nan 0.000 0.432 223 G N 2.069 110.852 108.800 -0.029 0.000 2.692 223 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.209 223 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.209 223 G C 1.223 176.114 174.900 -0.015 0.000 1.166 223 G CA -0.145 44.941 45.100 -0.023 0.000 0.844 223 G HN 0.335 nan 8.290 nan 0.000 0.596 224 R N 0.552 121.045 120.500 -0.012 0.000 2.310 224 R HA 0.381 4.721 4.340 -0.000 0.000 0.202 224 R C 0.486 176.780 176.300 -0.010 0.000 0.933 224 R CA 0.600 56.696 56.100 -0.008 0.000 1.054 224 R CB -0.316 29.982 30.300 -0.003 0.000 0.985 224 R HN 0.133 nan 8.270 nan 0.000 0.489 225 S N 0.000 115.691 115.700 -0.015 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 225 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517