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 1xaj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLQTTYPSN NYPIYVEHGA IKYIGTYLNQ FDQSFLLIDE YVNQYFANKF DATA SEQUENCE DDIXXXXNVH KVIIPAGEKT KTFEQYQETL EYILSHHVTR NTAIIAVGGG DATA SEQUENCE ATGDFAGFVA ATLLRGVHFI QVPTTILAHD SSVGGKVGIN SKQGKNLIGA DATA SEQUENCE FYRPTAVIYD LDFLKTLPFK QILSGYAEVY KHALLNGESA TQDIEQHFKD DATA SEQUENCE REILQSLNGM DKYIAKGIET KLDIVVADEK EQGVRKFLNL GHTFGHAVEY DATA SEQUENCE YHKIPHGHAV MVGIIYQFIV ANALFDSKHD ISHYIQYLIQ LGYPLDMXXX DATA SEQUENCE XXXXXXXXYM LSDKKNDKQG VQMVLMRQFG DIVVQHVDQL TLQHACEQLK DATA SEQUENCE TY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.645 32.600 0.074 0.000 1.302 2 K N 2.843 123.270 120.400 0.045 0.000 2.635 2 K HA 0.520 4.839 4.320 -0.001 0.000 0.266 2 K C -2.355 174.192 176.600 -0.089 0.000 1.033 2 K CA -0.489 55.770 56.287 -0.047 0.000 0.919 2 K CB 1.349 33.807 32.500 -0.070 0.000 1.289 2 K HN 0.742 nan 8.250 nan 0.000 0.463 3 L N 2.155 123.317 121.223 -0.102 0.000 2.376 3 L HA 0.599 4.938 4.340 -0.001 0.000 0.267 3 L C -0.251 176.516 176.870 -0.172 0.000 1.035 3 L CA -0.883 53.896 54.840 -0.102 0.000 0.800 3 L CB 1.876 43.903 42.059 -0.053 0.000 1.290 3 L HN 0.713 nan 8.230 nan 0.000 0.462 4 Q N -0.639 119.051 119.800 -0.183 0.000 2.578 4 Q HA 0.283 4.622 4.340 -0.001 0.000 0.284 4 Q C -1.359 174.454 176.000 -0.311 0.000 0.960 4 Q CA -0.679 54.970 55.803 -0.257 0.000 0.809 4 Q CB 2.409 31.020 28.738 -0.213 0.000 1.462 4 Q HN 0.731 nan 8.270 nan 0.000 0.392 5 T N -0.514 113.767 114.554 -0.456 0.000 2.907 5 T HA 0.330 4.680 4.350 -0.001 0.000 0.298 5 T C 0.508 174.976 174.700 -0.386 0.000 1.017 5 T CA -0.068 61.727 62.100 -0.508 0.000 1.118 5 T CB 0.872 69.374 68.868 -0.609 0.000 0.948 5 T HN 0.625 nan 8.240 nan 0.000 0.531 6 T N 0.371 114.641 114.554 -0.474 0.000 3.255 6 T HA 0.343 4.692 4.350 -0.001 0.000 0.243 6 T C -0.398 174.134 174.700 -0.279 0.000 1.057 6 T CA -0.756 61.164 62.100 -0.300 0.000 1.121 6 T CB -1.094 67.639 68.868 -0.224 0.000 1.104 6 T HN 0.636 nan 8.240 nan 0.000 0.571 7 Y N 1.701 121.959 120.300 -0.070 0.000 2.374 7 Y HA 0.440 4.990 4.550 -0.001 0.000 0.322 7 Y C -1.848 174.032 175.900 -0.033 0.000 1.275 7 Y CA -2.897 55.177 58.100 -0.044 0.000 1.307 7 Y CB 0.856 39.298 38.460 -0.030 0.000 1.282 7 Y HN 0.128 nan 8.280 nan 0.000 0.509 8 P HA 0.031 nan 4.420 nan 0.000 0.260 8 P C -0.336 177.008 177.300 0.073 0.000 1.651 8 P CA 0.538 63.684 63.100 0.077 0.000 1.139 8 P CB 0.612 32.344 31.700 0.053 0.000 1.756 9 S N 4.198 119.942 115.700 0.074 0.000 3.860 9 S HA -0.190 4.280 4.470 -0.001 0.000 0.712 9 S C 0.253 174.900 174.600 0.079 0.000 1.287 9 S CA 0.416 58.653 58.200 0.062 0.000 1.330 9 S CB -1.911 61.313 63.200 0.040 0.000 0.442 9 S HN 0.761 nan 8.310 nan 0.000 0.798 10 N N 0.576 119.316 118.700 0.068 0.000 2.780 10 N HA -0.162 4.577 4.740 -0.001 0.000 0.247 10 N C -1.151 174.439 175.510 0.133 0.000 1.076 10 N CA 0.786 53.878 53.050 0.069 0.000 0.688 10 N CB -1.124 37.366 38.487 0.006 0.000 0.957 10 N HN 0.607 nan 8.380 nan 0.000 0.551 11 N N 0.845 119.625 118.700 0.135 0.000 2.405 11 N HA 0.366 5.106 4.740 -0.001 0.000 0.299 11 N C -0.648 174.923 175.510 0.101 0.000 1.075 11 N CA -0.229 52.889 53.050 0.112 0.000 0.884 11 N CB 0.943 39.441 38.487 0.019 0.000 1.194 11 N HN 0.242 nan 8.380 nan 0.000 0.491 12 Y N -0.695 119.648 120.300 0.071 0.000 2.487 12 Y HA 0.736 5.286 4.550 -0.001 0.000 0.337 12 Y C -2.756 173.127 175.900 -0.028 0.000 1.076 12 Y CA -2.753 55.364 58.100 0.028 0.000 1.115 12 Y CB 0.833 39.301 38.460 0.014 0.000 1.235 12 Y HN 0.335 nan 8.280 nan 0.000 0.468 13 P HA 0.429 nan 4.420 nan 0.000 0.282 13 P C -0.825 176.379 177.300 -0.161 0.000 1.259 13 P CA -0.387 62.586 63.100 -0.212 0.000 0.826 13 P CB 2.289 33.758 31.700 -0.385 0.000 1.064 14 I N 2.115 122.524 120.570 -0.268 0.000 2.595 14 I HA 0.217 4.386 4.170 -0.001 0.000 0.275 14 I C -0.421 175.630 176.117 -0.109 0.000 1.092 14 I CA -0.805 60.452 61.300 -0.072 0.000 1.145 14 I CB 0.356 38.374 38.000 0.031 0.000 1.276 14 I HN 0.206 nan 8.210 nan 0.000 0.497 15 Y N 4.897 125.269 120.300 0.120 0.000 2.624 15 Y HA 0.235 4.784 4.550 -0.001 0.000 0.354 15 Y C 0.402 176.434 175.900 0.220 0.000 1.051 15 Y CA -0.422 57.746 58.100 0.113 0.000 1.377 15 Y CB 0.371 38.880 38.460 0.080 0.000 1.168 15 Y HN 0.199 nan 8.280 nan 0.000 0.525 16 V N 4.386 124.476 119.914 0.294 0.000 2.357 16 V HA 0.571 4.690 4.120 -0.001 0.000 0.284 16 V C -0.417 175.759 176.094 0.137 0.000 1.018 16 V CA -0.828 61.608 62.300 0.228 0.000 0.841 16 V CB 0.833 32.772 31.823 0.194 0.000 0.991 16 V HN 0.822 nan 8.190 nan 0.000 0.437 17 E N 2.926 123.162 120.200 0.061 0.000 2.381 17 E HA 0.254 4.603 4.350 -0.001 0.000 0.281 17 E C -1.458 175.097 176.600 -0.075 0.000 1.151 17 E CA -1.011 55.396 56.400 0.011 0.000 0.904 17 E CB 0.727 30.514 29.700 0.146 0.000 1.234 17 E HN 0.583 nan 8.360 nan 0.000 0.427 18 H N 0.411 119.474 119.070 -0.012 0.000 2.975 18 H HA 0.264 4.819 4.556 -0.001 0.000 0.303 18 H C 1.193 176.474 175.328 -0.079 0.000 1.023 18 H CA 2.045 58.057 56.048 -0.060 0.000 1.473 18 H CB 1.223 30.957 29.762 -0.046 0.000 1.498 18 H HN 0.988 nan 8.280 nan 0.000 0.549 19 G N 2.490 111.259 108.800 -0.052 0.000 2.143 19 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.249 19 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.249 19 G C 1.262 176.083 174.900 -0.131 0.000 0.981 19 G CA 0.353 45.384 45.100 -0.115 0.000 0.665 19 G HN 0.785 nan 8.290 nan 0.000 0.528 20 A N -0.048 122.745 122.820 -0.045 0.000 2.259 20 A HA 0.283 4.602 4.320 -0.001 0.000 0.212 20 A C 2.056 179.666 177.584 0.043 0.000 1.178 20 A CA 1.451 53.519 52.037 0.051 0.000 0.734 20 A CB -0.269 18.911 19.000 0.300 0.000 0.774 20 A HN 1.311 nan 8.150 nan 0.000 0.481 21 I N -0.063 120.498 120.570 -0.015 0.000 2.850 21 I HA -0.266 3.903 4.170 -0.001 0.000 0.266 21 I C 2.225 178.346 176.117 0.006 0.000 1.257 21 I CA 1.736 63.073 61.300 0.062 0.000 1.465 21 I CB -0.141 37.827 38.000 -0.055 0.000 1.091 21 I HN 0.576 nan 8.210 nan 0.000 0.467 22 K N -0.192 120.105 120.400 -0.171 0.000 2.155 22 K HA -0.187 4.133 4.320 -0.001 0.000 0.203 22 K C 1.491 177.969 176.600 -0.204 0.000 1.052 22 K CA 1.246 57.390 56.287 -0.239 0.000 0.948 22 K CB -0.617 31.640 32.500 -0.405 0.000 0.728 22 K HN 0.266 nan 8.250 nan 0.000 0.448 23 Y N 1.748 122.012 120.300 -0.060 0.000 2.680 23 Y HA 0.062 4.611 4.550 -0.001 0.000 0.303 23 Y C 1.790 177.731 175.900 0.069 0.000 1.166 23 Y CA 0.042 58.067 58.100 -0.125 0.000 1.344 23 Y CB -0.479 37.727 38.460 -0.424 0.000 1.002 23 Y HN 0.015 nan 8.280 nan 0.000 0.537 24 I N -0.781 119.939 120.570 0.250 0.000 2.252 24 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 24 I C 2.624 178.893 176.117 0.253 0.000 1.102 24 I CA 1.477 62.954 61.300 0.295 0.000 1.385 24 I CB -0.747 37.408 38.000 0.259 0.000 1.064 24 I HN 0.275 nan 8.210 nan 0.000 0.414 25 G N 0.541 109.430 108.800 0.149 0.000 2.422 25 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 25 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 25 G C 1.562 176.484 174.900 0.037 0.000 1.140 25 G CA 1.206 46.361 45.100 0.092 0.000 0.775 25 G HN 0.472 nan 8.290 nan 0.000 0.545 26 T N -3.182 111.370 114.554 -0.004 0.000 3.308 26 T HA 0.155 4.504 4.350 -0.001 0.000 0.255 26 T C 1.373 175.894 174.700 -0.300 0.000 1.162 26 T CA 0.539 62.552 62.100 -0.146 0.000 1.031 26 T CB -0.291 68.462 68.868 -0.192 0.000 0.973 26 T HN 0.340 nan 8.240 nan 0.000 0.544 27 Y N -0.724 119.529 120.300 -0.079 0.000 2.846 27 Y HA 0.448 4.998 4.550 -0.001 0.000 0.258 27 Y C 2.026 177.654 175.900 -0.453 0.000 1.077 27 Y CA -0.958 57.006 58.100 -0.226 0.000 1.270 27 Y CB -0.164 38.274 38.460 -0.037 0.000 1.476 27 Y HN 0.009 nan 8.280 nan 0.000 0.460 28 L N 0.785 122.026 121.223 0.030 0.000 2.058 28 L HA -0.388 3.951 4.340 -0.001 0.000 0.226 28 L C 1.108 177.956 176.870 -0.037 0.000 1.089 28 L CA 1.997 56.881 54.840 0.074 0.000 0.799 28 L CB -0.456 41.694 42.059 0.152 0.000 0.900 28 L HN 0.367 nan 8.230 nan 0.000 0.442 29 N N -0.024 118.638 118.700 -0.063 0.000 2.575 29 N HA -0.134 4.605 4.740 -0.001 0.000 0.192 29 N C 1.378 176.828 175.510 -0.099 0.000 1.200 29 N CA 0.557 53.582 53.050 -0.042 0.000 0.897 29 N CB -0.030 38.443 38.487 -0.024 0.000 0.990 29 N HN 0.658 nan 8.380 nan 0.000 0.449 30 Q N -0.842 118.790 119.800 -0.280 0.000 2.282 30 Q HA 0.121 4.461 4.340 -0.001 0.000 0.206 30 Q C -0.630 175.259 176.000 -0.185 0.000 0.878 30 Q CA 0.040 55.671 55.803 -0.287 0.000 0.944 30 Q CB 0.205 28.696 28.738 -0.413 0.000 1.100 30 Q HN -0.057 nan 8.270 nan 0.000 0.509 31 F N 1.458 121.460 119.950 0.087 0.000 2.492 31 F HA 0.345 4.872 4.527 -0.001 0.000 0.327 31 F C 1.006 176.871 175.800 0.109 0.000 1.079 31 F CA -1.702 56.369 58.000 0.118 0.000 0.967 31 F CB 1.233 40.316 39.000 0.139 0.000 1.169 31 F HN -0.166 nan 8.300 nan 0.000 0.472 32 D N 0.440 121.035 120.400 0.326 0.000 2.137 32 D HA -0.147 4.492 4.640 -0.001 0.000 0.193 32 D C 0.556 176.969 176.300 0.189 0.000 0.993 32 D CA 1.682 55.805 54.000 0.205 0.000 0.846 32 D CB 0.097 41.001 40.800 0.174 0.000 0.990 32 D HN 0.569 nan 8.370 nan 0.000 0.448 33 Q N -0.779 119.125 119.800 0.173 0.000 2.990 33 Q HA 0.583 4.922 4.340 -0.001 0.000 0.255 33 Q C -0.964 175.103 176.000 0.111 0.000 1.040 33 Q CA -0.647 55.202 55.803 0.076 0.000 0.897 33 Q CB 2.227 30.879 28.738 -0.144 0.000 1.429 33 Q HN -0.086 nan 8.270 nan 0.000 0.497 34 S N 0.186 115.861 115.700 -0.041 0.000 2.616 34 S HA 0.360 4.829 4.470 -0.001 0.000 0.276 34 S C -1.719 172.816 174.600 -0.107 0.000 1.159 34 S CA -0.602 57.621 58.200 0.038 0.000 1.000 34 S CB 0.341 63.646 63.200 0.175 0.000 1.117 34 S HN 0.369 nan 8.310 nan 0.000 0.464 35 F N 2.866 122.834 119.950 0.030 0.000 2.313 35 F HA 0.410 4.936 4.527 -0.001 0.000 0.369 35 F C 0.242 176.049 175.800 0.013 0.000 1.109 35 F CA -0.592 57.419 58.000 0.019 0.000 1.132 35 F CB 0.704 39.674 39.000 -0.050 0.000 1.291 35 F HN 0.432 nan 8.300 nan 0.000 0.496 36 L N 5.434 126.733 121.223 0.128 0.000 2.325 36 L HA 0.351 4.690 4.340 -0.001 0.000 0.284 36 L C -1.118 175.775 176.870 0.039 0.000 1.089 36 L CA -0.530 54.334 54.840 0.041 0.000 0.836 36 L CB 0.061 42.094 42.059 -0.044 0.000 1.184 36 L HN 0.382 nan 8.230 nan 0.000 0.444 37 L N 7.227 128.476 121.223 0.044 0.000 2.257 37 L HA 0.481 4.821 4.340 -0.001 0.000 0.290 37 L C -0.173 176.707 176.870 0.016 0.000 1.044 37 L CA 0.382 55.254 54.840 0.053 0.000 0.810 37 L CB 1.203 43.327 42.059 0.108 0.000 1.193 37 L HN 0.554 nan 8.230 nan 0.000 0.425 38 I N 2.202 122.775 120.570 0.005 0.000 2.582 38 I HA 0.319 4.489 4.170 -0.001 0.000 0.292 38 I C -0.333 175.802 176.117 0.030 0.000 1.066 38 I CA -0.712 60.587 61.300 -0.001 0.000 1.053 38 I CB 1.720 39.707 38.000 -0.022 0.000 1.241 38 I HN 0.534 nan 8.210 nan 0.000 0.421 39 D N 5.689 126.115 120.400 0.043 0.000 2.506 39 D HA -0.107 4.532 4.640 -0.001 0.000 0.234 39 D C 0.938 177.270 176.300 0.053 0.000 1.143 39 D CA 0.677 54.695 54.000 0.030 0.000 0.871 39 D CB 1.227 42.065 40.800 0.063 0.000 1.190 39 D HN 0.751 nan 8.370 nan 0.000 0.459 40 E N 3.133 123.313 120.200 -0.033 0.000 2.070 40 E HA -0.251 4.098 4.350 -0.001 0.000 0.197 40 E C 1.507 178.205 176.600 0.164 0.000 1.004 40 E CA 1.269 57.667 56.400 -0.003 0.000 0.805 40 E CB -0.098 29.521 29.700 -0.135 0.000 0.744 40 E HN 0.709 nan 8.360 nan 0.000 0.451 41 Y N -0.042 120.317 120.300 0.097 0.000 2.163 41 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 41 Y C 2.591 178.653 175.900 0.270 0.000 1.136 41 Y CA 0.537 58.715 58.100 0.130 0.000 1.147 41 Y CB 0.062 38.624 38.460 0.169 0.000 0.987 41 Y HN -0.019 nan 8.280 nan 0.000 0.509 42 V N 0.593 120.804 119.914 0.494 0.000 2.392 42 V HA -0.356 3.763 4.120 -0.001 0.000 0.249 42 V C 1.908 178.323 176.094 0.535 0.000 1.059 42 V CA 2.173 64.808 62.300 0.560 0.000 1.051 42 V CB -0.856 31.186 31.823 0.364 0.000 0.658 42 V HN 0.456 nan 8.190 nan 0.000 0.455 43 N N 0.057 118.968 118.700 0.351 0.000 2.043 43 N HA -0.225 4.514 4.740 -0.001 0.000 0.193 43 N C 1.937 177.603 175.510 0.260 0.000 1.037 43 N CA 1.753 54.981 53.050 0.297 0.000 0.851 43 N CB -0.242 38.356 38.487 0.185 0.000 1.027 43 N HN 0.416 nan 8.380 nan 0.000 0.422 44 Q N -0.662 119.245 119.800 0.179 0.000 2.096 44 Q HA -0.221 4.118 4.340 -0.001 0.000 0.208 44 Q C 1.995 177.997 176.000 0.004 0.000 0.993 44 Q CA 1.678 57.507 55.803 0.043 0.000 0.862 44 Q CB -0.718 27.978 28.738 -0.070 0.000 0.915 44 Q HN 0.591 nan 8.270 nan 0.000 0.416 45 Y N -0.724 119.587 120.300 0.018 0.000 2.114 45 Y HA -0.183 4.367 4.550 -0.001 0.000 0.284 45 Y C 1.402 177.024 175.900 -0.463 0.000 1.143 45 Y CA 1.157 59.093 58.100 -0.274 0.000 1.135 45 Y CB -0.157 38.088 38.460 -0.358 0.000 0.980 45 Y HN 0.059 nan 8.280 nan 0.000 0.499 46 F N -1.893 118.280 119.950 0.371 0.000 2.850 46 F HA 0.481 5.007 4.527 -0.001 0.000 0.329 46 F C 1.405 177.373 175.800 0.280 0.000 1.182 46 F CA -0.229 57.938 58.000 0.280 0.000 1.270 46 F CB -0.532 38.658 39.000 0.317 0.000 0.979 46 F HN -0.091 nan 8.300 nan 0.000 0.506 47 A N 0.343 123.373 122.820 0.349 0.000 2.024 47 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 47 A C 2.119 179.856 177.584 0.255 0.000 1.164 47 A CA 1.909 54.128 52.037 0.304 0.000 0.643 47 A CB -0.349 18.765 19.000 0.189 0.000 0.806 47 A HN 0.407 nan 8.150 nan 0.000 0.451 48 N N -0.689 118.122 118.700 0.186 0.000 2.368 48 N HA -0.053 4.686 4.740 -0.001 0.000 0.176 48 N C 1.494 177.053 175.510 0.081 0.000 1.021 48 N CA 0.940 54.062 53.050 0.121 0.000 0.888 48 N CB -0.227 38.306 38.487 0.076 0.000 0.995 48 N HN 0.569 nan 8.380 nan 0.000 0.437 49 K N 0.050 120.468 120.400 0.030 0.000 2.515 49 K HA -0.003 4.317 4.320 -0.001 0.000 0.196 49 K C 0.118 176.523 176.600 -0.326 0.000 1.038 49 K CA 0.709 56.894 56.287 -0.171 0.000 0.967 49 K CB 0.026 32.382 32.500 -0.240 0.000 0.780 49 K HN 0.020 nan 8.250 nan 0.000 0.483 50 F N -0.535 119.513 119.950 0.164 0.000 2.661 50 F HA 0.157 4.684 4.527 -0.001 0.000 0.306 50 F C 0.716 176.576 175.800 0.099 0.000 1.094 50 F CA -0.390 57.691 58.000 0.135 0.000 1.254 50 F CB 0.550 39.642 39.000 0.154 0.000 1.040 50 F HN -0.068 nan 8.300 nan 0.000 0.562 51 D N 0.430 120.952 120.400 0.204 0.000 2.350 51 D HA -0.123 4.517 4.640 -0.001 0.000 0.216 51 D C 1.465 177.828 176.300 0.106 0.000 0.968 51 D CA 0.980 55.064 54.000 0.140 0.000 0.894 51 D CB -0.069 40.791 40.800 0.099 0.000 0.909 51 D HN 0.123 nan 8.370 nan 0.000 0.520 52 D N -0.036 120.427 120.400 0.106 0.000 2.144 52 D HA -0.040 4.599 4.640 -0.001 0.000 0.199 52 D C 1.203 177.555 176.300 0.087 0.000 0.984 52 D CA 0.763 54.809 54.000 0.078 0.000 0.834 52 D CB 0.057 40.898 40.800 0.069 0.000 0.955 52 D HN 0.418 nan 8.370 nan 0.000 0.465 59 V N 2.501 122.490 119.914 0.124 0.000 2.427 59 V HA 0.488 4.607 4.120 -0.001 0.000 0.286 59 V C -0.992 175.116 176.094 0.024 0.000 1.034 59 V CA -0.171 62.206 62.300 0.129 0.000 0.893 59 V CB 1.063 32.932 31.823 0.077 0.000 0.982 59 V HN 0.245 nan 8.190 nan 0.000 0.452 60 H N 2.359 121.327 119.070 -0.170 0.000 2.689 60 H HA 0.471 5.026 4.556 -0.001 0.000 0.346 60 H C -0.319 174.993 175.328 -0.026 0.000 1.037 60 H CA -0.804 55.174 56.048 -0.116 0.000 1.234 60 H CB 1.266 30.879 29.762 -0.248 0.000 1.572 60 H HN 0.591 nan 8.280 nan 0.000 0.524 61 K N 2.190 122.658 120.400 0.114 0.000 2.218 61 K HA 0.542 4.861 4.320 -0.001 0.000 0.276 61 K C -1.036 175.617 176.600 0.088 0.000 1.022 61 K CA -0.504 55.834 56.287 0.085 0.000 0.946 61 K CB 0.683 33.221 32.500 0.063 0.000 1.000 61 K HN 0.382 nan 8.250 nan 0.000 0.468 62 V N 5.758 125.700 119.914 0.046 0.000 2.488 62 V HA 0.268 4.388 4.120 -0.001 0.000 0.293 62 V C -0.541 175.538 176.094 -0.025 0.000 1.027 62 V CA -0.963 61.320 62.300 -0.027 0.000 0.862 62 V CB 1.273 33.070 31.823 -0.043 0.000 1.008 62 V HN 0.679 nan 8.190 nan 0.000 0.428 63 I N 6.452 126.999 120.570 -0.038 0.000 2.347 63 I HA 0.333 4.502 4.170 -0.001 0.000 0.294 63 I C 0.367 176.449 176.117 -0.058 0.000 1.090 63 I CA 0.216 61.503 61.300 -0.022 0.000 1.314 63 I CB 0.625 38.622 38.000 -0.005 0.000 1.423 63 I HN 0.621 nan 8.210 nan 0.000 0.503 64 I N 5.847 126.386 120.570 -0.052 0.000 2.664 64 I HA 0.589 4.758 4.170 -0.001 0.000 0.308 64 I C -2.475 173.559 176.117 -0.138 0.000 0.984 64 I CA -2.444 58.794 61.300 -0.103 0.000 1.213 64 I CB 1.039 38.995 38.000 -0.075 0.000 1.379 64 I HN 0.191 nan 8.210 nan 0.000 0.501 65 P HA -0.039 nan 4.420 nan 0.000 0.269 65 P C -0.687 176.472 177.300 -0.235 0.000 1.205 65 P CA 0.028 63.003 63.100 -0.208 0.000 0.780 65 P CB 0.361 31.932 31.700 -0.215 0.000 0.858 66 A N 2.668 125.288 122.820 -0.333 0.000 2.451 66 A HA 0.486 4.806 4.320 -0.001 0.000 0.266 66 A C 1.294 178.733 177.584 -0.242 0.000 1.119 66 A CA 0.611 52.382 52.037 -0.443 0.000 0.786 66 A CB -1.391 16.977 19.000 -1.052 0.000 1.061 66 A HN 0.806 nan 8.150 nan 0.000 0.503 67 G N 2.303 111.024 108.800 -0.132 0.000 2.614 67 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.303 67 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.303 67 G C 0.852 175.708 174.900 -0.073 0.000 1.270 67 G CA 0.924 45.989 45.100 -0.059 0.000 0.988 67 G HN 1.089 nan 8.290 nan 0.000 0.551 68 E N 0.809 120.983 120.200 -0.044 0.000 2.455 68 E HA -0.020 4.330 4.350 -0.001 0.000 0.202 68 E C 2.199 178.763 176.600 -0.059 0.000 1.045 68 E CA 1.745 58.121 56.400 -0.039 0.000 0.872 68 E CB -0.176 29.523 29.700 -0.000 0.000 0.792 68 E HN 0.573 nan 8.360 nan 0.000 0.542 69 K N -1.532 118.812 120.400 -0.093 0.000 2.426 69 K HA 0.035 4.354 4.320 -0.001 0.000 0.193 69 K C 1.652 178.154 176.600 -0.164 0.000 1.028 69 K CA 0.906 57.129 56.287 -0.107 0.000 1.047 69 K CB 0.302 32.734 32.500 -0.112 0.000 0.821 69 K HN -0.040 nan 8.250 nan 0.000 0.513 70 T N 0.636 115.052 114.554 -0.229 0.000 3.057 70 T HA 0.062 4.411 4.350 -0.001 0.000 0.254 70 T C 0.412 174.818 174.700 -0.490 0.000 1.094 70 T CA 0.351 62.195 62.100 -0.427 0.000 1.088 70 T CB 0.163 68.718 68.868 -0.521 0.000 0.934 70 T HN 0.003 nan 8.240 nan 0.000 0.497 71 K N 3.331 123.592 120.400 -0.232 0.000 2.502 71 K HA 0.213 4.532 4.320 -0.001 0.000 0.244 71 K C -0.202 176.343 176.600 -0.092 0.000 1.249 71 K CA -0.240 55.978 56.287 -0.116 0.000 1.193 71 K CB 0.159 32.609 32.500 -0.084 0.000 1.674 71 K HN 0.379 nan 8.250 nan 0.000 0.302 72 T N -3.663 110.855 114.554 -0.060 0.000 2.883 72 T HA 0.342 4.691 4.350 -0.001 0.000 0.296 72 T C 0.821 175.589 174.700 0.113 0.000 1.117 72 T CA -0.897 61.215 62.100 0.020 0.000 1.006 72 T CB 0.604 69.521 68.868 0.082 0.000 1.191 72 T HN 0.081 nan 8.240 nan 0.000 0.508 73 F N 0.831 120.845 119.950 0.107 0.000 2.075 73 F HA -0.005 4.521 4.527 -0.001 0.000 0.297 73 F C 2.535 178.463 175.800 0.214 0.000 1.113 73 F CA 1.440 59.556 58.000 0.193 0.000 1.218 73 F CB -0.654 38.420 39.000 0.122 0.000 0.984 73 F HN 0.592 nan 8.300 nan 0.000 0.472 74 E N 0.125 120.539 120.200 0.356 0.000 2.065 74 E HA -0.305 4.045 4.350 -0.001 0.000 0.201 74 E C 2.007 178.693 176.600 0.143 0.000 1.016 74 E CA 1.749 58.262 56.400 0.189 0.000 0.818 74 E CB -0.481 29.288 29.700 0.115 0.000 0.749 74 E HN 0.272 nan 8.360 nan 0.000 0.453 75 Q N -0.643 119.222 119.800 0.110 0.000 2.167 75 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 75 Q C 1.891 178.009 176.000 0.196 0.000 0.970 75 Q CA 1.368 57.186 55.803 0.026 0.000 0.855 75 Q CB -0.432 28.197 28.738 -0.182 0.000 0.911 75 Q HN 0.574 nan 8.270 nan 0.000 0.438 76 Y N 0.335 120.767 120.300 0.222 0.000 2.114 76 Y HA -0.262 4.287 4.550 -0.001 0.000 0.284 76 Y C 2.407 178.394 175.900 0.145 0.000 1.143 76 Y CA 2.252 60.557 58.100 0.342 0.000 1.135 76 Y CB -0.160 38.456 38.460 0.260 0.000 0.980 76 Y HN 0.296 nan 8.280 nan 0.000 0.499 77 Q N 0.397 120.250 119.800 0.089 0.000 2.050 77 Q HA -0.284 4.056 4.340 -0.001 0.000 0.202 77 Q C 2.317 178.274 176.000 -0.072 0.000 0.980 77 Q CA 2.089 57.856 55.803 -0.060 0.000 0.840 77 Q CB -0.339 28.445 28.738 0.076 0.000 0.898 77 Q HN 0.699 nan 8.270 nan 0.000 0.424 78 E N -0.707 119.498 120.200 0.009 0.000 2.023 78 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 78 E C 1.831 178.432 176.600 0.003 0.000 1.003 78 E CA 1.950 58.358 56.400 0.013 0.000 0.809 78 E CB -0.065 29.650 29.700 0.025 0.000 0.755 78 E HN 0.411 nan 8.360 nan 0.000 0.449 79 T N 1.475 116.035 114.554 0.010 0.000 2.759 79 T HA -0.147 4.203 4.350 -0.001 0.000 0.269 79 T C 1.889 176.509 174.700 -0.133 0.000 1.042 79 T CA 1.017 63.109 62.100 -0.014 0.000 1.140 79 T CB -0.154 68.820 68.868 0.177 0.000 0.864 79 T HN 0.134 nan 8.240 nan 0.000 0.455 80 L N 0.634 121.705 121.223 -0.253 0.000 1.988 80 L HA -0.077 4.263 4.340 -0.001 0.000 0.207 80 L C 2.953 179.683 176.870 -0.233 0.000 1.071 80 L CA 1.212 55.840 54.840 -0.353 0.000 0.744 80 L CB -0.447 41.297 42.059 -0.525 0.000 0.893 80 L HN 0.148 nan 8.230 nan 0.000 0.433 81 E N -0.416 119.687 120.200 -0.162 0.000 2.070 81 E HA -0.307 4.043 4.350 -0.001 0.000 0.197 81 E C 1.982 178.544 176.600 -0.063 0.000 1.004 81 E CA 1.786 58.125 56.400 -0.103 0.000 0.805 81 E CB -0.526 29.138 29.700 -0.060 0.000 0.744 81 E HN 0.482 nan 8.360 nan 0.000 0.451 82 Y N 1.336 121.549 120.300 -0.145 0.000 2.128 82 Y HA -0.188 4.362 4.550 -0.001 0.000 0.284 82 Y C 2.241 178.009 175.900 -0.220 0.000 1.154 82 Y CA 1.523 59.554 58.100 -0.116 0.000 1.149 82 Y CB -0.389 38.010 38.460 -0.102 0.000 0.976 82 Y HN -0.064 nan 8.280 nan 0.000 0.505 83 I N -0.326 120.179 120.570 -0.108 0.000 2.315 83 I HA -0.309 3.860 4.170 -0.001 0.000 0.248 83 I C 2.252 178.130 176.117 -0.398 0.000 1.117 83 I CA 1.204 62.176 61.300 -0.547 0.000 1.404 83 I CB -0.471 37.056 38.000 -0.787 0.000 1.071 83 I HN 0.231 nan 8.210 nan 0.000 0.419 84 L N 0.500 121.568 121.223 -0.259 0.000 2.275 84 L HA -0.134 4.206 4.340 -0.001 0.000 0.215 84 L C 2.324 179.107 176.870 -0.145 0.000 1.119 84 L CA 1.103 55.833 54.840 -0.183 0.000 0.790 84 L CB -0.473 41.484 42.059 -0.168 0.000 0.919 84 L HN 0.333 nan 8.230 nan 0.000 0.443 85 S N -1.836 113.791 115.700 -0.121 0.000 2.851 85 S HA -0.066 4.403 4.470 -0.001 0.000 0.227 85 S C 0.637 175.153 174.600 -0.140 0.000 0.958 85 S CA 0.066 58.170 58.200 -0.159 0.000 0.990 85 S CB -0.544 62.559 63.200 -0.161 0.000 0.790 85 S HN 0.468 nan 8.310 nan 0.000 0.509 86 H N 0.426 119.340 119.070 -0.259 0.000 2.665 86 H HA 0.337 4.892 4.556 -0.001 0.000 0.248 86 H C -0.180 175.149 175.328 0.001 0.000 1.175 86 H CA -0.582 55.406 56.048 -0.100 0.000 0.952 86 H CB -0.251 29.595 29.762 0.139 0.000 1.883 86 H HN 0.406 nan 8.280 nan 0.000 0.623 87 H N -0.816 118.295 119.070 0.069 0.000 2.684 87 H HA -0.161 4.395 4.556 -0.001 0.000 0.309 87 H C 0.792 176.158 175.328 0.063 0.000 1.102 87 H CA 0.912 56.983 56.048 0.039 0.000 1.147 87 H CB -2.108 27.668 29.762 0.024 0.000 1.391 87 H HN 0.387 nan 8.280 nan 0.000 0.398 88 V N -0.143 119.863 119.914 0.153 0.000 3.524 88 V HA 0.358 4.477 4.120 -0.001 0.000 0.303 88 V C 1.064 177.212 176.094 0.091 0.000 1.130 88 V CA 0.641 63.026 62.300 0.142 0.000 1.225 88 V CB 1.482 33.351 31.823 0.077 0.000 1.056 88 V HN 0.550 nan 8.190 nan 0.000 0.495 89 T N 0.866 115.471 114.554 0.085 0.000 2.887 89 T HA 0.538 4.887 4.350 -0.001 0.000 0.292 89 T C 0.638 175.357 174.700 0.033 0.000 1.087 89 T CA -0.707 61.428 62.100 0.058 0.000 1.009 89 T CB 1.680 70.595 68.868 0.079 0.000 1.203 89 T HN 0.648 nan 8.240 nan 0.000 0.518 90 R N 0.165 120.671 120.500 0.011 0.000 2.200 90 R HA -0.042 4.298 4.340 -0.001 0.000 0.234 90 R C 1.124 177.405 176.300 -0.032 0.000 1.127 90 R CA 1.191 57.271 56.100 -0.033 0.000 0.989 90 R CB -0.364 29.917 30.300 -0.031 0.000 0.869 90 R HN 0.583 nan 8.270 nan 0.000 0.459 91 N N 0.628 119.382 118.700 0.090 0.000 2.389 91 N HA -0.001 4.739 4.740 -0.001 0.000 0.237 91 N C -0.865 174.824 175.510 0.297 0.000 1.148 91 N CA 0.154 53.357 53.050 0.255 0.000 0.854 91 N CB 0.386 39.042 38.487 0.281 0.000 1.115 91 N HN -0.034 nan 8.380 nan 0.000 0.492 92 T N -0.458 114.178 114.554 0.136 0.000 2.862 92 T HA 0.765 5.115 4.350 -0.001 0.000 0.276 92 T C -0.455 174.199 174.700 -0.076 0.000 0.974 92 T CA -0.539 61.624 62.100 0.106 0.000 0.966 92 T CB 1.507 70.455 68.868 0.133 0.000 1.072 92 T HN 0.185 nan 8.240 nan 0.000 0.538 93 A N 1.011 123.752 122.820 -0.131 0.000 2.515 93 A HA 0.708 5.027 4.320 -0.001 0.000 0.298 93 A C -1.425 176.145 177.584 -0.023 0.000 1.059 93 A CA -0.674 51.180 52.037 -0.306 0.000 0.698 93 A CB 1.122 19.482 19.000 -1.068 0.000 1.289 93 A HN 0.610 nan 8.150 nan 0.000 0.404 94 I N 2.267 122.862 120.570 0.041 0.000 2.354 94 I HA 0.382 4.551 4.170 -0.001 0.000 0.292 94 I C -0.532 175.683 176.117 0.165 0.000 0.989 94 I CA -0.347 61.041 61.300 0.146 0.000 1.188 94 I CB 1.098 39.192 38.000 0.156 0.000 1.342 94 I HN 0.494 nan 8.210 nan 0.000 0.457 95 I N 5.573 126.206 120.570 0.104 0.000 2.390 95 I HA 0.342 4.511 4.170 -0.001 0.000 0.283 95 I C 0.483 176.607 176.117 0.010 0.000 1.016 95 I CA -0.631 60.679 61.300 0.017 0.000 1.151 95 I CB 1.613 39.617 38.000 0.006 0.000 1.293 95 I HN 0.602 nan 8.210 nan 0.000 0.458 96 A N 7.005 129.823 122.820 -0.004 0.000 2.437 96 A HA 0.452 4.771 4.320 -0.001 0.000 0.303 96 A C -0.078 177.465 177.584 -0.068 0.000 1.324 96 A CA -0.178 51.880 52.037 0.035 0.000 0.983 96 A CB -0.063 19.017 19.000 0.133 0.000 1.142 96 A HN 0.489 nan 8.150 nan 0.000 0.541 97 V N 3.658 123.515 119.914 -0.095 0.000 2.277 97 V HA 0.698 4.817 4.120 -0.001 0.000 0.269 97 V C 0.795 176.820 176.094 -0.115 0.000 1.036 97 V CA 0.829 63.025 62.300 -0.174 0.000 0.821 97 V CB -0.040 31.570 31.823 -0.356 0.000 1.052 97 V HN 1.374 nan 8.190 nan 0.000 0.462 98 G N 3.256 111.980 108.800 -0.127 0.000 2.367 98 G HA2 0.496 4.456 3.960 -0.001 0.000 0.272 98 G HA3 0.496 4.456 3.960 -0.001 0.000 0.272 98 G C -0.131 174.736 174.900 -0.054 0.000 1.271 98 G CA 0.006 45.066 45.100 -0.067 0.000 0.893 98 G HN 0.820 nan 8.290 nan 0.000 0.485 99 G N -1.080 107.722 108.800 0.003 0.000 2.510 99 G HA2 0.539 4.499 3.960 -0.001 0.000 0.280 99 G HA3 0.539 4.499 3.960 -0.001 0.000 0.280 99 G C 1.457 176.368 174.900 0.018 0.000 1.386 99 G CA 0.612 45.722 45.100 0.018 0.000 1.047 99 G HN 1.659 nan 8.290 nan 0.000 0.527 100 G N -0.137 108.678 108.800 0.025 0.000 2.476 100 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.218 100 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.218 100 G C 1.997 176.903 174.900 0.011 0.000 1.164 100 G CA 2.007 47.115 45.100 0.014 0.000 0.768 100 G HN 0.955 nan 8.290 nan 0.000 0.560 101 A N -0.057 122.768 122.820 0.009 0.000 1.908 101 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 101 A C 2.529 180.151 177.584 0.062 0.000 1.181 101 A CA 2.525 54.565 52.037 0.004 0.000 0.627 101 A CB -0.943 18.048 19.000 -0.015 0.000 0.818 101 A HN 0.312 nan 8.150 nan 0.000 0.445 102 T N -0.626 113.968 114.554 0.068 0.000 2.821 102 T HA 0.019 4.369 4.350 -0.001 0.000 0.267 102 T C 1.898 176.704 174.700 0.176 0.000 1.046 102 T CA 1.360 63.536 62.100 0.126 0.000 1.139 102 T CB -0.411 68.500 68.868 0.072 0.000 0.871 102 T HN 0.581 nan 8.240 nan 0.000 0.454 103 G N 1.004 109.879 108.800 0.125 0.000 2.403 103 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.216 103 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.216 103 G C 1.266 176.278 174.900 0.186 0.000 1.154 103 G CA 0.592 45.805 45.100 0.189 0.000 0.784 103 G HN 0.346 nan 8.290 nan 0.000 0.538 104 D N 0.073 120.523 120.400 0.085 0.000 2.092 104 D HA -0.121 4.519 4.640 -0.001 0.000 0.193 104 D C 1.927 178.226 176.300 -0.002 0.000 0.994 104 D CA 0.670 54.670 54.000 -0.001 0.000 0.828 104 D CB -0.392 40.376 40.800 -0.054 0.000 0.963 104 D HN 0.240 nan 8.370 nan 0.000 0.450 105 F N 1.458 121.379 119.950 -0.049 0.000 2.051 105 F HA -0.146 4.380 4.527 -0.001 0.000 0.296 105 F C 2.171 177.972 175.800 0.003 0.000 1.122 105 F CA 1.896 59.889 58.000 -0.011 0.000 1.201 105 F CB -0.650 38.344 39.000 -0.011 0.000 0.978 105 F HN -0.044 nan 8.300 nan 0.000 0.472 106 A N 0.413 123.080 122.820 -0.254 0.000 1.940 106 A HA -0.069 4.251 4.320 -0.001 0.000 0.219 106 A C 2.460 179.701 177.584 -0.573 0.000 1.176 106 A CA 1.675 53.497 52.037 -0.357 0.000 0.631 106 A CB -1.903 17.151 19.000 0.090 0.000 0.814 106 A HN 0.576 nan 8.150 nan 0.000 0.446 107 G N -1.786 106.645 108.800 -0.614 0.000 2.448 107 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.219 107 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.219 107 G C 1.342 175.786 174.900 -0.760 0.000 1.127 107 G CA 1.155 45.429 45.100 -1.376 0.000 0.766 107 G HN 0.467 nan 8.290 nan 0.000 0.552 108 F N 0.872 120.441 119.950 -0.634 0.000 2.335 108 F HA 0.150 4.676 4.527 -0.001 0.000 0.296 108 F C 2.519 178.056 175.800 -0.437 0.000 1.091 108 F CA 0.147 57.852 58.000 -0.492 0.000 1.399 108 F CB -0.192 38.562 39.000 -0.411 0.000 1.067 108 F HN -0.005 nan 8.300 nan 0.000 0.520 109 V N 0.465 120.043 119.914 -0.560 0.000 2.295 109 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 109 V C 2.728 178.470 176.094 -0.586 0.000 1.049 109 V CA 1.907 63.846 62.300 -0.601 0.000 1.024 109 V CB -1.510 29.909 31.823 -0.673 0.000 0.648 109 V HN 0.382 nan 8.190 nan 0.000 0.447 110 A N -0.459 121.994 122.820 -0.612 0.000 2.067 110 A HA 0.054 4.373 4.320 -0.001 0.000 0.219 110 A C 2.259 179.369 177.584 -0.789 0.000 1.158 110 A CA 1.681 53.391 52.037 -0.545 0.000 0.661 110 A CB -0.460 18.281 19.000 -0.432 0.000 0.801 110 A HN 0.565 nan 8.150 nan 0.000 0.452 111 A N -0.671 121.530 122.820 -1.032 0.000 2.072 111 A HA 0.094 4.414 4.320 -0.001 0.000 0.216 111 A C 2.209 179.301 177.584 -0.820 0.000 1.156 111 A CA 1.888 53.048 52.037 -1.463 0.000 0.701 111 A CB -0.560 17.843 19.000 -0.995 0.000 0.816 111 A HN 0.631 nan 8.150 nan 0.000 0.458 112 T N -3.321 110.836 114.554 -0.662 0.000 3.023 112 T HA 0.252 4.601 4.350 -0.001 0.000 0.249 112 T C 0.511 174.978 174.700 -0.389 0.000 1.050 112 T CA -0.210 61.597 62.100 -0.488 0.000 1.088 112 T CB -0.430 68.112 68.868 -0.543 0.000 0.946 112 T HN 0.089 nan 8.240 nan 0.000 0.480 113 L N 4.147 125.117 121.223 -0.421 0.000 2.654 113 L HA 0.232 4.571 4.340 -0.001 0.000 0.271 113 L C 0.485 177.202 176.870 -0.256 0.000 1.169 113 L CA -0.180 54.458 54.840 -0.337 0.000 0.947 113 L CB -1.071 40.780 42.059 -0.348 0.000 1.232 113 L HN 0.412 nan 8.230 nan 0.000 0.486 114 L N 5.330 126.432 121.223 -0.201 0.000 3.843 114 L HA -0.377 3.962 4.340 -0.001 0.000 0.411 114 L C 1.084 177.874 176.870 -0.134 0.000 1.205 114 L CA 0.522 55.276 54.840 -0.142 0.000 0.945 114 L CB -1.582 40.408 42.059 -0.116 0.000 1.929 114 L HN 0.882 nan 8.230 nan 0.000 0.934 115 R N -2.413 117.989 120.500 -0.163 0.000 3.951 115 R HA -0.123 4.216 4.340 -0.001 0.000 0.352 115 R C 0.672 176.884 176.300 -0.147 0.000 1.178 115 R CA 0.947 56.962 56.100 -0.141 0.000 0.949 115 R CB -1.890 28.363 30.300 -0.078 0.000 1.452 115 R HN 1.130 nan 8.270 nan 0.000 0.540 116 G N -0.976 107.691 108.800 -0.223 0.000 3.162 116 G HA2 0.217 4.176 3.960 -0.001 0.000 0.599 116 G HA3 0.217 4.176 3.960 -0.001 0.000 0.599 116 G C -0.303 174.529 174.900 -0.113 0.000 1.335 116 G CA -0.467 44.511 45.100 -0.203 0.000 1.091 116 G HN 0.615 nan 8.290 nan 0.000 0.570 117 V N -0.121 119.706 119.914 -0.145 0.000 3.707 117 V HA 0.798 4.917 4.120 -0.001 0.000 0.293 117 V C 0.212 176.217 176.094 -0.150 0.000 1.307 117 V CA -1.335 60.846 62.300 -0.198 0.000 0.971 117 V CB 1.242 32.961 31.823 -0.172 0.000 1.263 117 V HN 0.833 nan 8.190 nan 0.000 0.473 118 H N 0.049 119.101 119.070 -0.029 0.000 2.473 118 H HA 0.519 5.074 4.556 -0.001 0.000 0.327 118 H C -1.480 173.865 175.328 0.028 0.000 1.105 118 H CA -0.428 55.584 56.048 -0.061 0.000 1.280 118 H CB 1.572 31.095 29.762 -0.398 0.000 1.450 118 H HN 0.693 nan 8.280 nan 0.000 0.492 119 F N 3.665 123.648 119.950 0.054 0.000 2.467 119 F HA 0.439 4.966 4.527 -0.001 0.000 0.336 119 F C -0.779 174.987 175.800 -0.058 0.000 1.123 119 F CA -0.801 57.198 58.000 -0.002 0.000 0.964 119 F CB 0.809 39.863 39.000 0.089 0.000 1.136 119 F HN 0.331 nan 8.300 nan 0.000 0.447 120 I N 6.203 126.521 120.570 -0.421 0.000 2.410 120 I HA 0.209 4.378 4.170 -0.001 0.000 0.286 120 I C -0.788 174.934 176.117 -0.659 0.000 1.009 120 I CA -0.811 60.210 61.300 -0.466 0.000 1.111 120 I CB 1.707 39.599 38.000 -0.179 0.000 1.262 120 I HN 0.462 nan 8.210 nan 0.000 0.443 121 Q N 5.741 125.134 119.800 -0.677 0.000 2.314 121 Q HA 0.300 4.640 4.340 -0.001 0.000 0.257 121 Q C -0.574 175.309 176.000 -0.196 0.000 0.975 121 Q CA -0.252 55.249 55.803 -0.502 0.000 0.933 121 Q CB 2.452 30.919 28.738 -0.453 0.000 1.195 121 Q HN 0.437 nan 8.270 nan 0.000 0.426 122 V N 5.894 125.728 119.914 -0.133 0.000 2.233 122 V HA 0.193 4.313 4.120 -0.001 0.000 0.261 122 V C -2.065 173.978 176.094 -0.085 0.000 1.076 122 V CA -1.532 60.760 62.300 -0.014 0.000 1.001 122 V CB 0.664 32.498 31.823 0.020 0.000 1.206 122 V HN 0.561 nan 8.190 nan 0.000 0.468 123 P HA 0.123 nan 4.420 nan 0.000 0.268 123 P C 0.656 177.927 177.300 -0.049 0.000 1.204 123 P CA 0.352 63.362 63.100 -0.150 0.000 0.768 123 P CB 1.236 32.685 31.700 -0.418 0.000 0.842 124 T N -1.884 112.584 114.554 -0.143 0.000 3.040 124 T HA 0.129 4.478 4.350 -0.001 0.000 0.266 124 T C 0.764 175.528 174.700 0.106 0.000 1.005 124 T CA 0.031 61.990 62.100 -0.235 0.000 0.906 124 T CB -0.360 68.134 68.868 -0.623 0.000 1.082 124 T HN 0.523 nan 8.240 nan 0.000 0.531 125 T N -1.056 113.595 114.554 0.162 0.000 2.949 125 T HA 0.685 5.034 4.350 -0.001 0.000 0.287 125 T C 1.185 176.074 174.700 0.316 0.000 1.034 125 T CA -1.001 61.221 62.100 0.203 0.000 1.018 125 T CB 1.296 70.250 68.868 0.144 0.000 1.135 125 T HN -0.003 nan 8.240 nan 0.000 0.532 126 I N 0.252 120.987 120.570 0.275 0.000 2.233 126 I HA 0.002 4.171 4.170 -0.001 0.000 0.243 126 I C 2.504 178.846 176.117 0.375 0.000 1.093 126 I CA 0.823 62.311 61.300 0.313 0.000 1.380 126 I CB -0.249 37.872 38.000 0.201 0.000 1.067 126 I HN 0.592 nan 8.210 nan 0.000 0.413 127 L N 0.867 122.259 121.223 0.282 0.000 2.187 127 L HA -0.191 4.148 4.340 -0.001 0.000 0.213 127 L C 2.452 179.458 176.870 0.227 0.000 1.100 127 L CA 1.227 56.234 54.840 0.279 0.000 0.765 127 L CB -0.232 41.948 42.059 0.202 0.000 0.904 127 L HN 0.231 nan 8.230 nan 0.000 0.437 128 A N -0.939 121.980 122.820 0.164 0.000 2.248 128 A HA -0.196 4.123 4.320 -0.001 0.000 0.210 128 A C 1.944 179.446 177.584 -0.136 0.000 1.174 128 A CA 0.961 52.997 52.037 -0.001 0.000 0.750 128 A CB -0.889 18.080 19.000 -0.052 0.000 0.780 128 A HN 0.787 nan 8.150 nan 0.000 0.478 129 H N -1.032 118.014 119.070 -0.040 0.000 2.502 129 H HA -0.055 4.500 4.556 -0.001 0.000 0.283 129 H C 1.270 176.651 175.328 0.088 0.000 1.015 129 H CA 1.502 57.547 56.048 -0.004 0.000 1.298 129 H CB -0.055 29.919 29.762 0.353 0.000 1.411 129 H HN 0.508 nan 8.280 nan 0.000 0.556 130 D N 1.367 121.435 120.400 -0.553 0.000 2.355 130 D HA -0.135 4.504 4.640 -0.001 0.000 0.233 130 D C 2.453 178.686 176.300 -0.111 0.000 0.997 130 D CA 2.267 56.058 54.000 -0.348 0.000 0.920 130 D CB -0.238 40.402 40.800 -0.267 0.000 1.063 130 D HN 0.302 nan 8.370 nan 0.000 0.465 131 S N -0.064 115.597 115.700 -0.065 0.000 2.407 131 S HA -0.249 4.221 4.470 -0.001 0.000 0.235 131 S C 2.083 176.656 174.600 -0.046 0.000 1.036 131 S CA 1.969 60.149 58.200 -0.033 0.000 1.013 131 S CB -1.138 62.055 63.200 -0.012 0.000 0.820 131 S HN 0.353 nan 8.310 nan 0.000 0.476 132 S N 0.112 115.757 115.700 -0.093 0.000 2.489 132 S HA 0.236 4.706 4.470 -0.001 0.000 0.228 132 S C 0.588 175.154 174.600 -0.056 0.000 0.995 132 S CA 0.010 58.146 58.200 -0.107 0.000 0.934 132 S CB -0.422 62.652 63.200 -0.209 0.000 0.771 132 S HN 0.357 nan 8.310 nan 0.000 0.522 133 V N 0.647 120.556 119.914 -0.009 0.000 2.881 133 V HA 0.723 4.842 4.120 -0.001 0.000 0.316 133 V C 1.269 177.426 176.094 0.105 0.000 1.070 133 V CA 0.137 62.492 62.300 0.090 0.000 0.976 133 V CB 0.927 32.808 31.823 0.098 0.000 1.038 133 V HN 0.497 nan 8.190 nan 0.000 0.446 134 G N 1.855 110.780 108.800 0.209 0.000 2.254 134 G HA2 0.012 3.971 3.960 -0.001 0.000 0.225 134 G HA3 0.012 3.971 3.960 -0.001 0.000 0.225 134 G C 1.180 176.204 174.900 0.206 0.000 1.003 134 G CA 0.352 45.575 45.100 0.206 0.000 0.622 134 G HN 2.314 nan 8.290 nan 0.000 0.507 135 G N -0.220 108.646 108.800 0.111 0.000 2.148 135 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.254 135 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.254 135 G C 0.219 175.115 174.900 -0.007 0.000 0.981 135 G CA 1.368 46.517 45.100 0.082 0.000 0.670 135 G HN 0.936 nan 8.290 nan 0.000 0.528 136 K N 0.187 120.516 120.400 -0.117 0.000 2.234 136 K HA 0.604 4.923 4.320 -0.001 0.000 0.282 136 K C 0.378 176.841 176.600 -0.230 0.000 1.039 136 K CA 0.042 56.119 56.287 -0.350 0.000 0.928 136 K CB 2.066 34.344 32.500 -0.370 0.000 1.039 136 K HN 0.716 nan 8.250 nan 0.000 0.470 137 V N -1.378 118.360 119.914 -0.294 0.000 3.147 137 V HA 0.971 5.090 4.120 -0.001 0.000 0.306 137 V C -0.288 175.548 176.094 -0.429 0.000 1.209 137 V CA -0.524 61.628 62.300 -0.246 0.000 1.023 137 V CB 1.771 33.495 31.823 -0.165 0.000 1.059 137 V HN 0.931 nan 8.190 nan 0.000 0.435 138 G N 1.214 109.725 108.800 -0.482 0.000 2.324 138 G HA2 0.578 4.537 3.960 -0.001 0.000 0.293 138 G HA3 0.578 4.537 3.960 -0.001 0.000 0.293 138 G C -1.466 173.085 174.900 -0.582 0.000 1.297 138 G CA -0.142 44.436 45.100 -0.871 0.000 0.853 138 G HN 1.980 nan 8.290 nan 0.000 0.535 139 I N -2.838 117.325 120.570 -0.678 0.000 3.322 139 I HA 0.723 4.893 4.170 -0.001 0.000 0.313 139 I C -0.911 174.942 176.117 -0.440 0.000 1.129 139 I CA -1.456 59.590 61.300 -0.422 0.000 0.963 139 I CB 2.221 39.992 38.000 -0.382 0.000 1.273 139 I HN 0.374 nan 8.210 nan 0.000 0.473 140 N N 1.308 119.812 118.700 -0.327 0.000 2.472 140 N HA 0.513 5.253 4.740 -0.001 0.000 0.289 140 N C -0.909 174.489 175.510 -0.187 0.000 1.156 140 N CA -0.363 52.532 53.050 -0.259 0.000 0.940 140 N CB 1.917 40.330 38.487 -0.123 0.000 1.200 140 N HN 0.819 nan 8.380 nan 0.000 0.511 141 S N -0.846 114.828 115.700 -0.043 0.000 2.600 141 S HA 0.389 4.858 4.470 -0.001 0.000 0.300 141 S C 0.401 175.147 174.600 0.244 0.000 1.087 141 S CA -0.796 57.535 58.200 0.220 0.000 0.965 141 S CB 1.958 65.271 63.200 0.188 0.000 1.089 141 S HN 0.391 nan 8.310 nan 0.000 0.496 142 K N 0.468 121.023 120.400 0.257 0.000 2.640 142 K HA -0.011 4.308 4.320 -0.001 0.000 0.193 142 K C 1.072 177.785 176.600 0.189 0.000 1.036 142 K CA 0.753 57.157 56.287 0.194 0.000 0.962 142 K CB -0.138 32.422 32.500 0.100 0.000 0.791 142 K HN 0.459 nan 8.250 nan 0.000 0.491 143 Q N -0.799 119.112 119.800 0.186 0.000 2.353 143 Q HA 0.192 4.532 4.340 -0.001 0.000 0.240 143 Q C 0.833 176.975 176.000 0.237 0.000 0.868 143 Q CA 0.496 56.390 55.803 0.152 0.000 0.944 143 Q CB 1.835 30.620 28.738 0.078 0.000 1.104 143 Q HN 0.353 nan 8.270 nan 0.000 0.531 144 G N 0.345 109.199 108.800 0.090 0.000 2.333 144 G HA2 0.075 4.035 3.960 -0.001 0.000 0.288 144 G HA3 0.075 4.035 3.960 -0.001 0.000 0.288 144 G C -1.497 172.938 174.900 -0.775 0.000 1.286 144 G CA -0.923 43.998 45.100 -0.298 0.000 0.865 144 G HN -0.201 nan 8.290 nan 0.000 0.506 145 K N 1.785 121.676 120.400 -0.848 0.000 2.349 145 K HA 0.284 4.603 4.320 -0.001 0.000 0.288 145 K C 0.120 176.399 176.600 -0.535 0.000 1.058 145 K CA -0.207 55.656 56.287 -0.706 0.000 0.953 145 K CB 0.438 32.583 32.500 -0.592 0.000 0.997 145 K HN 0.612 nan 8.250 nan 0.000 0.477 146 N N 2.408 120.834 118.700 -0.458 0.000 2.727 146 N HA -0.185 4.555 4.740 -0.001 0.000 0.251 146 N C 0.335 175.623 175.510 -0.370 0.000 1.040 146 N CA 0.284 53.083 53.050 -0.419 0.000 0.712 146 N CB -0.936 37.300 38.487 -0.418 0.000 0.912 146 N HN 0.397 nan 8.380 nan 0.000 0.545 147 L N -1.037 119.988 121.223 -0.330 0.000 2.307 147 L HA 0.251 4.590 4.340 -0.001 0.000 0.211 147 L C 0.901 177.607 176.870 -0.273 0.000 1.099 147 L CA 0.980 55.673 54.840 -0.244 0.000 0.816 147 L CB -0.179 41.788 42.059 -0.153 0.000 0.952 147 L HN 0.239 nan 8.230 nan 0.000 0.455 148 I N -1.070 119.257 120.570 -0.405 0.000 2.433 148 I HA 0.635 4.804 4.170 -0.001 0.000 0.292 148 I C 0.543 176.137 176.117 -0.872 0.000 1.001 148 I CA -0.033 60.961 61.300 -0.510 0.000 1.119 148 I CB 1.671 39.342 38.000 -0.548 0.000 1.289 148 I HN 0.099 nan 8.210 nan 0.000 0.438 149 G N 3.213 111.472 108.800 -0.901 0.000 2.399 149 G HA2 0.801 4.760 3.960 -0.001 0.000 0.256 149 G HA3 0.801 4.760 3.960 -0.001 0.000 0.256 149 G C -1.820 172.822 174.900 -0.430 0.000 1.236 149 G CA 0.206 44.563 45.100 -1.238 0.000 0.914 149 G HN 1.051 nan 8.290 nan 0.000 0.482 150 A N -1.840 120.800 122.820 -0.299 0.000 2.438 150 A HA 0.729 5.048 4.320 -0.001 0.000 0.301 150 A C -2.270 175.217 177.584 -0.161 0.000 1.101 150 A CA -0.624 51.379 52.037 -0.057 0.000 0.621 150 A CB 0.265 19.347 19.000 0.138 0.000 1.350 150 A HN 1.309 nan 8.150 nan 0.000 0.496 151 F N 0.536 120.506 119.950 0.033 0.000 2.375 151 F HA 0.591 5.117 4.527 -0.001 0.000 0.361 151 F C -0.654 175.223 175.800 0.128 0.000 1.117 151 F CA 0.172 58.198 58.000 0.043 0.000 1.037 151 F CB 1.501 40.505 39.000 0.006 0.000 1.192 151 F HN 0.493 nan 8.300 nan 0.000 0.452 152 Y N 3.901 124.240 120.300 0.066 0.000 2.373 152 Y HA 0.421 4.970 4.550 -0.001 0.000 0.327 152 Y C -0.038 175.880 175.900 0.030 0.000 1.036 152 Y CA -1.104 57.009 58.100 0.022 0.000 1.265 152 Y CB 0.688 39.111 38.460 -0.062 0.000 1.108 152 Y HN 0.440 nan 8.280 nan 0.000 0.471 153 R N 6.790 127.166 120.500 -0.207 0.000 2.473 153 R HA 0.075 4.414 4.340 -0.001 0.000 0.315 153 R C -2.299 173.816 176.300 -0.308 0.000 0.972 153 R CA -1.174 54.799 56.100 -0.211 0.000 1.047 153 R CB -0.013 30.245 30.300 -0.070 0.000 0.932 153 R HN 0.417 nan 8.270 nan 0.000 0.411 154 P HA -0.010 nan 4.420 nan 0.000 0.272 154 P C 0.140 177.318 177.300 -0.203 0.000 1.230 154 P CA -0.174 62.805 63.100 -0.201 0.000 0.788 154 P CB 0.851 32.296 31.700 -0.426 0.000 0.949 155 T N 0.032 114.550 114.554 -0.060 0.000 2.833 155 T HA 0.096 4.445 4.350 -0.001 0.000 0.269 155 T C 0.847 175.533 174.700 -0.025 0.000 1.054 155 T CA 1.784 63.894 62.100 0.018 0.000 1.135 155 T CB -0.270 68.634 68.868 0.059 0.000 0.869 155 T HN 0.805 nan 8.240 nan 0.000 0.466 156 A N -0.465 122.262 122.820 -0.155 0.000 2.583 156 A HA 0.592 4.911 4.320 -0.001 0.000 0.292 156 A C -1.803 175.709 177.584 -0.121 0.000 1.045 156 A CA -0.738 51.252 52.037 -0.079 0.000 0.672 156 A CB 1.120 19.979 19.000 -0.235 0.000 1.283 156 A HN 0.014 nan 8.150 nan 0.000 0.419 157 V N 1.612 121.552 119.914 0.044 0.000 2.409 157 V HA 0.499 4.618 4.120 -0.001 0.000 0.291 157 V C -0.602 175.613 176.094 0.201 0.000 1.020 157 V CA -0.091 62.231 62.300 0.037 0.000 0.848 157 V CB 1.224 33.090 31.823 0.071 0.000 0.990 157 V HN 0.628 nan 8.190 nan 0.000 0.430 158 I N 5.432 126.134 120.570 0.220 0.000 2.405 158 I HA 0.351 4.521 4.170 -0.001 0.000 0.280 158 I C -0.834 175.530 176.117 0.411 0.000 1.027 158 I CA -0.330 61.203 61.300 0.387 0.000 1.161 158 I CB 0.935 39.157 38.000 0.370 0.000 1.300 158 I HN 0.611 nan 8.210 nan 0.000 0.463 159 Y N 5.792 126.255 120.300 0.272 0.000 2.504 159 Y HA 0.206 4.755 4.550 -0.001 0.000 0.339 159 Y C -0.057 175.987 175.900 0.240 0.000 0.974 159 Y CA -0.943 57.303 58.100 0.243 0.000 1.232 159 Y CB 0.762 39.339 38.460 0.194 0.000 1.108 159 Y HN 0.488 nan 8.280 nan 0.000 0.509 160 D N 6.336 127.000 120.400 0.439 0.000 2.380 160 D HA 0.101 4.740 4.640 -0.001 0.000 0.230 160 D C 0.600 176.842 176.300 -0.096 0.000 1.154 160 D CA -0.099 53.949 54.000 0.081 0.000 0.859 160 D CB 1.118 41.846 40.800 -0.119 0.000 1.045 160 D HN 0.729 nan 8.370 nan 0.000 0.495 161 L N 2.715 123.720 121.223 -0.363 0.000 2.549 161 L HA -0.092 4.248 4.340 -0.001 0.000 0.230 161 L C 1.329 178.054 176.870 -0.242 0.000 1.162 161 L CA 0.555 55.078 54.840 -0.529 0.000 0.834 161 L CB -0.057 41.368 42.059 -1.057 0.000 0.947 161 L HN 0.343 nan 8.230 nan 0.000 0.452 162 D N -0.469 119.849 120.400 -0.136 0.000 2.348 162 D HA -0.103 4.536 4.640 -0.001 0.000 0.216 162 D C 1.880 178.161 176.300 -0.031 0.000 0.970 162 D CA 0.923 54.924 54.000 0.002 0.000 0.889 162 D CB 0.088 40.819 40.800 -0.115 0.000 0.912 162 D HN 0.263 nan 8.370 nan 0.000 0.524 163 F N 0.726 120.677 119.950 0.001 0.000 2.325 163 F HA 0.013 4.540 4.527 -0.001 0.000 0.299 163 F C 2.257 178.119 175.800 0.104 0.000 1.090 163 F CA 0.421 58.407 58.000 -0.024 0.000 1.392 163 F CB -0.496 38.441 39.000 -0.105 0.000 1.053 163 F HN -0.055 nan 8.300 nan 0.000 0.521 164 L N -0.273 121.104 121.223 0.258 0.000 2.141 164 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 164 L C 2.011 178.984 176.870 0.172 0.000 1.094 164 L CA 1.099 56.058 54.840 0.198 0.000 0.763 164 L CB -0.868 41.281 42.059 0.150 0.000 0.908 164 L HN 0.052 nan 8.230 nan 0.000 0.437 165 K N 0.138 120.642 120.400 0.174 0.000 2.520 165 K HA -0.143 4.176 4.320 -0.001 0.000 0.197 165 K C 1.439 178.102 176.600 0.104 0.000 1.044 165 K CA 1.640 58.009 56.287 0.137 0.000 0.938 165 K CB -0.352 32.225 32.500 0.128 0.000 0.767 165 K HN 0.526 nan 8.250 nan 0.000 0.481 166 T N -2.480 112.130 114.554 0.094 0.000 3.091 166 T HA 0.254 4.604 4.350 -0.001 0.000 0.277 166 T C 0.328 174.994 174.700 -0.057 0.000 0.996 166 T CA -0.494 61.594 62.100 -0.020 0.000 0.897 166 T CB 0.016 68.762 68.868 -0.204 0.000 1.109 166 T HN -0.085 nan 8.240 nan 0.000 0.534 167 L N 2.791 124.034 121.223 0.034 0.000 2.361 167 L HA 0.410 4.750 4.340 -0.001 0.000 0.278 167 L C -2.192 174.730 176.870 0.087 0.000 1.113 167 L CA -2.073 52.800 54.840 0.056 0.000 0.849 167 L CB 0.250 42.364 42.059 0.092 0.000 1.155 167 L HN -0.008 nan 8.230 nan 0.000 0.452 168 P HA -0.010 nan 4.420 nan 0.000 0.271 168 P C 0.552 177.946 177.300 0.156 0.000 1.233 168 P CA -0.228 62.947 63.100 0.124 0.000 0.789 168 P CB 0.519 32.287 31.700 0.113 0.000 0.951 169 F N 1.458 121.406 119.950 -0.003 0.000 2.126 169 F HA -0.251 4.275 4.527 -0.001 0.000 0.299 169 F C 2.327 178.115 175.800 -0.020 0.000 1.096 169 F CA 1.488 59.466 58.000 -0.037 0.000 1.255 169 F CB 0.057 39.016 39.000 -0.070 0.000 0.997 169 F HN 0.255 nan 8.300 nan 0.000 0.479 170 K N -0.190 120.224 120.400 0.025 0.000 2.089 170 K HA -0.267 4.052 4.320 -0.001 0.000 0.210 170 K C 1.900 178.497 176.600 -0.004 0.000 1.048 170 K CA 1.838 58.122 56.287 -0.004 0.000 0.926 170 K CB -0.107 32.417 32.500 0.040 0.000 0.714 170 K HN 0.311 nan 8.250 nan 0.000 0.448 171 Q N 0.111 119.913 119.800 0.004 0.000 2.269 171 Q HA 0.016 4.355 4.340 -0.001 0.000 0.201 171 Q C 2.133 178.136 176.000 0.005 0.000 0.946 171 Q CA 0.727 56.551 55.803 0.035 0.000 0.877 171 Q CB 0.109 28.890 28.738 0.071 0.000 0.963 171 Q HN 0.460 nan 8.270 nan 0.000 0.472 172 I N 0.385 120.904 120.570 -0.086 0.000 2.252 172 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 172 I C 2.130 178.093 176.117 -0.257 0.000 1.102 172 I CA 0.898 62.118 61.300 -0.134 0.000 1.385 172 I CB -0.191 37.735 38.000 -0.122 0.000 1.064 172 I HN 0.133 nan 8.210 nan 0.000 0.414 173 L N -0.353 120.566 121.223 -0.506 0.000 2.056 173 L HA -0.194 4.146 4.340 -0.001 0.000 0.207 173 L C 2.755 179.640 176.870 0.025 0.000 1.078 173 L CA 1.242 55.740 54.840 -0.569 0.000 0.749 173 L CB -0.523 40.904 42.059 -1.052 0.000 0.901 173 L HN 0.207 nan 8.230 nan 0.000 0.433 174 S N -0.059 115.763 115.700 0.204 0.000 2.356 174 S HA -0.147 4.322 4.470 -0.001 0.000 0.223 174 S C 1.948 176.656 174.600 0.180 0.000 1.032 174 S CA 1.562 59.943 58.200 0.302 0.000 1.005 174 S CB -0.388 62.921 63.200 0.182 0.000 0.867 174 S HN 0.526 nan 8.310 nan 0.000 0.449 175 G N -1.140 107.747 108.800 0.145 0.000 2.464 175 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.217 175 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.217 175 G C 1.254 176.245 174.900 0.152 0.000 1.138 175 G CA 0.644 45.839 45.100 0.159 0.000 0.793 175 G HN 0.643 nan 8.290 nan 0.000 0.539 176 Y N 1.931 122.238 120.300 0.013 0.000 2.352 176 Y HA 0.074 4.623 4.550 -0.001 0.000 0.292 176 Y C 2.778 178.726 175.900 0.081 0.000 1.136 176 Y CA 0.987 59.081 58.100 -0.009 0.000 1.227 176 Y CB -0.008 38.369 38.460 -0.139 0.000 0.991 176 Y HN 0.238 nan 8.280 nan 0.000 0.545 177 A N 0.143 123.007 122.820 0.073 0.000 2.032 177 A HA -0.193 4.127 4.320 -0.001 0.000 0.221 177 A C 2.021 179.562 177.584 -0.073 0.000 1.165 177 A CA 1.973 53.994 52.037 -0.026 0.000 0.645 177 A CB -0.411 18.547 19.000 -0.069 0.000 0.807 177 A HN 0.512 nan 8.150 nan 0.000 0.453 178 E N -0.619 119.551 120.200 -0.050 0.000 2.140 178 E HA -0.005 4.345 4.350 -0.001 0.000 0.191 178 E C 2.127 178.679 176.600 -0.079 0.000 0.973 178 E CA 0.949 57.311 56.400 -0.063 0.000 0.829 178 E CB -0.392 29.369 29.700 0.102 0.000 0.781 178 E HN 0.385 nan 8.360 nan 0.000 0.466 179 V N 0.784 120.660 119.914 -0.064 0.000 2.667 179 V HA -0.214 3.905 4.120 -0.001 0.000 0.252 179 V C 2.094 178.130 176.094 -0.098 0.000 1.065 179 V CA 1.399 63.648 62.300 -0.085 0.000 1.083 179 V CB -0.558 31.166 31.823 -0.165 0.000 0.692 179 V HN 0.251 nan 8.190 nan 0.000 0.468 180 Y N 0.888 120.918 120.300 -0.449 0.000 2.243 180 Y HA -0.117 4.432 4.550 -0.001 0.000 0.293 180 Y C 2.663 178.532 175.900 -0.051 0.000 1.124 180 Y CA 1.942 59.874 58.100 -0.280 0.000 1.159 180 Y CB 0.033 38.280 38.460 -0.354 0.000 1.008 180 Y HN 0.070 nan 8.280 nan 0.000 0.527 181 K N -0.375 119.976 120.400 -0.083 0.000 2.044 181 K HA -0.284 4.035 4.320 -0.001 0.000 0.210 181 K C 1.720 178.314 176.600 -0.010 0.000 1.049 181 K CA 2.308 58.535 56.287 -0.100 0.000 0.927 181 K CB -0.485 31.963 32.500 -0.086 0.000 0.713 181 K HN 0.581 nan 8.250 nan 0.000 0.443 182 H N -0.875 118.228 119.070 0.055 0.000 2.387 182 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 182 H C 2.049 177.415 175.328 0.064 0.000 1.090 182 H CA 0.736 56.838 56.048 0.090 0.000 1.332 182 H CB 0.069 29.937 29.762 0.176 0.000 1.386 182 H HN 0.389 nan 8.280 nan 0.000 0.516 183 A N 1.078 123.990 122.820 0.153 0.000 1.930 183 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 183 A C 2.341 179.958 177.584 0.056 0.000 1.175 183 A CA 0.947 53.047 52.037 0.106 0.000 0.627 183 A CB -0.635 18.417 19.000 0.086 0.000 0.815 183 A HN 0.284 nan 8.150 nan 0.000 0.443 184 L N -0.765 120.429 121.223 -0.048 0.000 2.042 184 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 184 L C 2.063 179.014 176.870 0.136 0.000 1.076 184 L CA 0.740 55.613 54.840 0.054 0.000 0.749 184 L CB -0.555 41.440 42.059 -0.107 0.000 0.893 184 L HN 0.278 nan 8.230 nan 0.000 0.432 185 L N -0.306 120.971 121.223 0.090 0.000 2.456 185 L HA -0.097 4.243 4.340 -0.001 0.000 0.224 185 L C 1.567 178.502 176.870 0.109 0.000 1.148 185 L CA 1.260 56.154 54.840 0.089 0.000 0.825 185 L CB -1.287 40.844 42.059 0.121 0.000 0.937 185 L HN 0.301 nan 8.230 nan 0.000 0.450 186 N N 0.260 119.035 118.700 0.124 0.000 2.313 186 N HA 0.168 4.907 4.740 -0.001 0.000 0.207 186 N C 0.911 176.485 175.510 0.105 0.000 1.141 186 N CA 0.754 53.866 53.050 0.104 0.000 0.830 186 N CB 0.546 39.094 38.487 0.101 0.000 1.008 186 N HN 0.327 nan 8.380 nan 0.000 0.481 187 G N 1.424 110.333 108.800 0.181 0.000 2.888 187 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.441 187 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.441 187 G C 0.499 175.373 174.900 -0.044 0.000 1.461 187 G CA 0.011 45.246 45.100 0.224 0.000 0.897 187 G HN 0.344 nan 8.290 nan 0.000 0.547 188 E N -0.461 119.458 120.200 -0.467 0.000 2.394 188 E HA -0.146 4.203 4.350 -0.001 0.000 0.202 188 E C 2.318 178.676 176.600 -0.403 0.000 1.029 188 E CA 1.811 57.624 56.400 -0.978 0.000 0.855 188 E CB -0.155 29.043 29.700 -0.836 0.000 0.770 188 E HN 0.549 nan 8.360 nan 0.000 0.527 189 S N -0.611 114.977 115.700 -0.187 0.000 2.327 189 S HA 0.029 4.499 4.470 -0.001 0.000 0.213 189 S C 1.940 176.522 174.600 -0.029 0.000 1.032 189 S CA 0.828 58.975 58.200 -0.087 0.000 0.960 189 S CB -0.132 63.046 63.200 -0.037 0.000 0.900 189 S HN 0.419 nan 8.310 nan 0.000 0.469 190 A N 0.419 123.249 122.820 0.017 0.000 2.121 190 A HA 0.058 4.377 4.320 -0.001 0.000 0.218 190 A C 2.113 179.762 177.584 0.108 0.000 1.154 190 A CA 1.778 53.871 52.037 0.094 0.000 0.679 190 A CB -1.018 18.054 19.000 0.121 0.000 0.795 190 A HN 0.581 nan 8.150 nan 0.000 0.458 191 T N 0.042 114.610 114.554 0.024 0.000 2.671 191 T HA -0.125 4.224 4.350 -0.001 0.000 0.250 191 T C 1.981 176.714 174.700 0.054 0.000 1.068 191 T CA 1.456 63.578 62.100 0.036 0.000 1.177 191 T CB -0.325 68.529 68.868 -0.023 0.000 0.876 191 T HN 0.601 nan 8.240 nan 0.000 0.405 192 Q N 0.739 120.510 119.800 -0.049 0.000 2.248 192 Q HA -0.192 4.147 4.340 -0.001 0.000 0.208 192 Q C 2.006 178.015 176.000 0.015 0.000 0.984 192 Q CA 1.524 57.300 55.803 -0.045 0.000 0.875 192 Q CB -0.272 28.398 28.738 -0.113 0.000 0.910 192 Q HN 0.516 nan 8.270 nan 0.000 0.433 193 D N 0.901 121.332 120.400 0.051 0.000 2.117 193 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 193 D C 1.655 178.046 176.300 0.151 0.000 0.982 193 D CA 0.763 54.829 54.000 0.109 0.000 0.828 193 D CB -0.077 40.809 40.800 0.143 0.000 0.967 193 D HN 0.249 nan 8.370 nan 0.000 0.464 194 I N -0.027 120.637 120.570 0.156 0.000 2.439 194 I HA -0.136 4.033 4.170 -0.001 0.000 0.251 194 I C 1.689 177.939 176.117 0.221 0.000 1.139 194 I CA 0.962 62.294 61.300 0.053 0.000 1.438 194 I CB -0.046 38.046 38.000 0.154 0.000 1.085 194 I HN 0.052 nan 8.210 nan 0.000 0.427 195 E N 0.157 120.472 120.200 0.193 0.000 2.150 195 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 195 E C 1.956 178.609 176.600 0.087 0.000 0.985 195 E CA 0.939 57.364 56.400 0.041 0.000 0.814 195 E CB -0.024 29.509 29.700 -0.279 0.000 0.752 195 E HN 0.624 nan 8.360 nan 0.000 0.466 196 Q N -0.691 119.154 119.800 0.075 0.000 2.435 196 Q HA -0.121 4.218 4.340 -0.001 0.000 0.207 196 Q C 1.596 177.649 176.000 0.088 0.000 0.956 196 Q CA 0.770 56.614 55.803 0.070 0.000 0.917 196 Q CB 0.117 28.889 28.738 0.056 0.000 0.997 196 Q HN 0.309 nan 8.270 nan 0.000 0.497 197 H N -0.623 118.419 119.070 -0.047 0.000 2.334 197 H HA 0.059 4.614 4.556 -0.001 0.000 0.315 197 H C -0.239 174.966 175.328 -0.206 0.000 1.056 197 H CA 0.524 56.457 56.048 -0.193 0.000 1.418 197 H CB 0.166 29.692 29.762 -0.393 0.000 1.464 197 H HN -0.026 nan 8.280 nan 0.000 0.587 198 F N 2.756 122.665 119.950 -0.069 0.000 2.605 198 F HA 0.211 4.737 4.527 -0.001 0.000 0.352 198 F C 1.296 177.136 175.800 0.067 0.000 1.236 198 F CA -0.297 57.623 58.000 -0.132 0.000 1.267 198 F CB 0.184 39.099 39.000 -0.143 0.000 1.632 198 F HN 0.376 nan 8.300 nan 0.000 0.639 199 K N -0.922 119.570 120.400 0.154 0.000 2.314 199 K HA 0.114 4.433 4.320 -0.001 0.000 0.198 199 K C -0.309 176.366 176.600 0.125 0.000 1.045 199 K CA 0.552 56.960 56.287 0.200 0.000 0.988 199 K CB 0.080 32.637 32.500 0.096 0.000 0.783 199 K HN 0.399 nan 8.250 nan 0.000 0.484 200 D N -0.960 119.462 120.400 0.037 0.000 2.652 200 D HA 0.110 4.749 4.640 -0.001 0.000 0.285 200 D C 0.376 176.640 176.300 -0.060 0.000 1.173 200 D CA -1.061 52.927 54.000 -0.021 0.000 0.981 200 D CB 1.006 41.791 40.800 -0.024 0.000 1.440 200 D HN -0.053 nan 8.370 nan 0.000 0.485 201 R N -0.108 120.341 120.500 -0.085 0.000 2.081 201 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 201 R C 1.699 177.877 176.300 -0.204 0.000 1.131 201 R CA 1.761 57.788 56.100 -0.123 0.000 0.960 201 R CB -0.123 30.058 30.300 -0.199 0.000 0.856 201 R HN 0.663 nan 8.270 nan 0.000 0.436 202 E N 0.527 120.632 120.200 -0.160 0.000 2.031 202 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 202 E C 1.961 178.519 176.600 -0.070 0.000 0.994 202 E CA 1.792 58.109 56.400 -0.139 0.000 0.800 202 E CB -0.121 29.521 29.700 -0.097 0.000 0.752 202 E HN 0.486 nan 8.360 nan 0.000 0.447 203 I N 1.143 121.695 120.570 -0.030 0.000 2.226 203 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 203 I C 2.609 178.817 176.117 0.152 0.000 1.100 203 I CA 0.646 61.959 61.300 0.022 0.000 1.374 203 I CB -0.265 37.701 38.000 -0.057 0.000 1.057 203 I HN 0.301 nan 8.210 nan 0.000 0.413 204 L N 0.490 121.773 121.223 0.100 0.000 1.961 204 L HA -0.285 4.054 4.340 -0.001 0.000 0.210 204 L C 2.680 179.596 176.870 0.077 0.000 1.072 204 L CA 1.805 56.621 54.840 -0.039 0.000 0.749 204 L CB -0.494 41.448 42.059 -0.194 0.000 0.889 204 L HN 0.324 nan 8.230 nan 0.000 0.432 205 Q N -0.557 119.326 119.800 0.138 0.000 2.268 205 Q HA -0.256 4.083 4.340 -0.001 0.000 0.210 205 Q C 2.072 178.102 176.000 0.050 0.000 0.988 205 Q CA 2.093 57.938 55.803 0.070 0.000 0.883 205 Q CB -0.027 28.403 28.738 -0.513 0.000 0.911 205 Q HN 0.633 nan 8.270 nan 0.000 0.430 206 S N -0.795 114.932 115.700 0.046 0.000 2.496 206 S HA 0.004 4.474 4.470 -0.001 0.000 0.224 206 S C 1.052 175.734 174.600 0.137 0.000 0.996 206 S CA 0.484 58.726 58.200 0.069 0.000 0.927 206 S CB -0.094 63.137 63.200 0.051 0.000 0.774 206 S HN 0.559 nan 8.310 nan 0.000 0.524 207 L N 0.758 122.097 121.223 0.193 0.000 4.232 207 L HA -0.177 4.162 4.340 -0.001 0.000 0.415 207 L C 0.221 177.300 176.870 0.349 0.000 1.168 207 L CA 0.409 55.406 54.840 0.262 0.000 0.966 207 L CB -2.465 39.710 42.059 0.192 0.000 2.052 207 L HN 0.566 nan 8.230 nan 0.000 0.887 208 N N 1.435 120.351 118.700 0.360 0.000 2.468 208 N HA 0.190 4.929 4.740 -0.001 0.000 0.265 208 N C 1.296 177.107 175.510 0.502 0.000 1.199 208 N CA 1.343 54.590 53.050 0.328 0.000 0.928 208 N CB 1.175 39.797 38.487 0.224 0.000 1.059 208 N HN 0.401 nan 8.380 nan 0.000 0.467 209 G N 3.736 112.746 108.800 0.350 0.000 2.180 209 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.263 209 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.263 209 G C 0.890 176.084 174.900 0.491 0.000 0.989 209 G CA 0.805 46.073 45.100 0.280 0.000 0.692 209 G HN 0.640 nan 8.290 nan 0.000 0.526 210 M N 0.628 120.594 119.600 0.610 0.000 2.117 210 M HA 0.064 4.543 4.480 -0.001 0.000 0.262 210 M C 1.939 178.479 176.300 0.401 0.000 1.065 210 M CA 2.559 58.256 55.300 0.663 0.000 1.114 210 M CB -0.413 32.454 32.600 0.446 0.000 1.361 210 M HN 0.170 nan 8.290 nan 0.000 0.408 211 D N 0.396 120.952 120.400 0.260 0.000 2.126 211 D HA -0.259 4.380 4.640 -0.001 0.000 0.190 211 D C 1.880 178.244 176.300 0.107 0.000 1.001 211 D CA 1.798 55.880 54.000 0.137 0.000 0.841 211 D CB -0.516 40.365 40.800 0.134 0.000 0.949 211 D HN 0.519 nan 8.370 nan 0.000 0.446 212 K N -0.267 120.173 120.400 0.067 0.000 2.074 212 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 212 K C 2.033 178.547 176.600 -0.143 0.000 1.048 212 K CA 1.245 57.468 56.287 -0.107 0.000 0.926 212 K CB -0.241 32.079 32.500 -0.300 0.000 0.713 212 K HN 0.241 nan 8.250 nan 0.000 0.444 213 Y N 0.143 120.543 120.300 0.167 0.000 2.519 213 Y HA 0.036 4.586 4.550 -0.001 0.000 0.287 213 Y C 1.954 177.943 175.900 0.149 0.000 1.128 213 Y CA 0.353 58.575 58.100 0.205 0.000 1.282 213 Y CB 0.142 38.827 38.460 0.376 0.000 1.027 213 Y HN 0.029 nan 8.280 nan 0.000 0.551 214 I N -0.708 119.998 120.570 0.227 0.000 2.333 214 I HA -0.242 3.927 4.170 -0.001 0.000 0.246 214 I C 2.499 178.726 176.117 0.182 0.000 1.106 214 I CA 1.012 62.367 61.300 0.091 0.000 1.411 214 I CB -0.284 37.771 38.000 0.092 0.000 1.082 214 I HN 0.191 nan 8.210 nan 0.000 0.420 215 A N 0.620 123.529 122.820 0.149 0.000 1.933 215 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 215 A C 2.225 179.884 177.584 0.126 0.000 1.175 215 A CA 1.982 54.100 52.037 0.136 0.000 0.628 215 A CB -0.451 18.593 19.000 0.073 0.000 0.814 215 A HN 0.288 nan 8.150 nan 0.000 0.444 216 K N -0.111 120.357 120.400 0.112 0.000 2.063 216 K HA -0.080 4.240 4.320 -0.001 0.000 0.208 216 K C 1.840 178.537 176.600 0.162 0.000 1.048 216 K CA 1.871 58.224 56.287 0.110 0.000 0.928 216 K CB -0.738 31.834 32.500 0.119 0.000 0.713 216 K HN 0.315 nan 8.250 nan 0.000 0.442 217 G N 0.309 109.265 108.800 0.260 0.000 2.408 217 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.215 217 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.215 217 G C 1.534 176.543 174.900 0.181 0.000 1.156 217 G CA 0.753 46.073 45.100 0.366 0.000 0.793 217 G HN 0.293 nan 8.290 nan 0.000 0.535 218 I N 0.441 121.189 120.570 0.297 0.000 2.202 218 I HA -0.138 4.031 4.170 -0.001 0.000 0.242 218 I C 2.608 178.745 176.117 0.032 0.000 1.091 218 I CA 1.383 62.784 61.300 0.168 0.000 1.368 218 I CB -0.257 37.882 38.000 0.233 0.000 1.058 218 I HN 0.248 nan 8.210 nan 0.000 0.410 219 E N 0.623 120.852 120.200 0.048 0.000 2.130 219 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 219 E C 1.995 178.577 176.600 -0.030 0.000 0.998 219 E CA 2.027 58.430 56.400 0.006 0.000 0.806 219 E CB 0.083 29.796 29.700 0.022 0.000 0.738 219 E HN 0.462 nan 8.360 nan 0.000 0.459 220 T N 0.443 114.967 114.554 -0.049 0.000 2.732 220 T HA -0.118 4.231 4.350 -0.001 0.000 0.261 220 T C 1.827 176.444 174.700 -0.139 0.000 1.040 220 T CA 1.287 63.338 62.100 -0.082 0.000 1.145 220 T CB -0.154 68.666 68.868 -0.079 0.000 0.866 220 T HN 0.134 nan 8.240 nan 0.000 0.427 221 K N 0.679 120.915 120.400 -0.273 0.000 2.097 221 K HA -0.030 4.290 4.320 -0.001 0.000 0.205 221 K C 2.274 178.824 176.600 -0.083 0.000 1.050 221 K CA 0.771 56.934 56.287 -0.206 0.000 0.938 221 K CB -0.302 32.035 32.500 -0.271 0.000 0.718 221 K HN 0.137 nan 8.250 nan 0.000 0.442 222 L N 1.946 123.123 121.223 -0.077 0.000 2.129 222 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 222 L C 1.297 178.108 176.870 -0.097 0.000 1.087 222 L CA 1.909 56.707 54.840 -0.070 0.000 0.757 222 L CB -0.389 41.624 42.059 -0.077 0.000 0.896 222 L HN 0.213 nan 8.230 nan 0.000 0.434 223 D N -0.679 119.674 120.400 -0.078 0.000 2.137 223 D HA -0.086 4.553 4.640 -0.001 0.000 0.202 223 D C 2.262 178.530 176.300 -0.053 0.000 0.970 223 D CA 1.207 55.163 54.000 -0.073 0.000 0.837 223 D CB 0.029 40.802 40.800 -0.045 0.000 0.981 223 D HN 0.291 nan 8.370 nan 0.000 0.475 224 I N 1.523 122.077 120.570 -0.026 0.000 2.142 224 I HA -0.179 3.991 4.170 -0.001 0.000 0.240 224 I C 2.797 178.916 176.117 0.003 0.000 1.078 224 I CA 0.905 62.203 61.300 -0.003 0.000 1.343 224 I CB -1.742 36.272 38.000 0.024 0.000 1.046 224 I HN -0.034 nan 8.210 nan 0.000 0.405 225 V N -1.038 118.891 119.914 0.025 0.000 2.515 225 V HA -0.107 4.012 4.120 -0.001 0.000 0.250 225 V C 2.469 178.625 176.094 0.104 0.000 1.058 225 V CA 1.172 63.529 62.300 0.096 0.000 1.064 225 V CB -1.229 30.687 31.823 0.155 0.000 0.675 225 V HN 0.183 nan 8.190 nan 0.000 0.461 226 V N 0.748 120.609 119.914 -0.088 0.000 2.515 226 V HA -0.100 4.019 4.120 -0.001 0.000 0.250 226 V C 2.851 178.890 176.094 -0.093 0.000 1.058 226 V CA 1.951 64.038 62.300 -0.356 0.000 1.064 226 V CB -0.891 30.656 31.823 -0.459 0.000 0.675 226 V HN 0.712 nan 8.190 nan 0.000 0.461 227 A N 0.064 122.857 122.820 -0.045 0.000 1.861 227 A HA -0.120 4.199 4.320 -0.001 0.000 0.214 227 A C 1.316 178.909 177.584 0.016 0.000 1.322 227 A CA 1.239 53.265 52.037 -0.018 0.000 0.601 227 A CB -0.609 18.372 19.000 -0.031 0.000 0.966 227 A HN 0.470 nan 8.150 nan 0.000 0.471 228 D N -0.305 120.092 120.400 -0.005 0.000 2.558 228 D HA 0.187 4.827 4.640 -0.001 0.000 0.221 228 D C 0.902 177.210 176.300 0.014 0.000 1.143 228 D CA 0.021 54.009 54.000 -0.021 0.000 1.010 228 D CB 0.108 40.866 40.800 -0.071 0.000 1.068 228 D HN 0.477 nan 8.370 nan 0.000 0.511 229 E N 1.551 121.778 120.200 0.046 0.000 2.204 229 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 229 E C 0.844 177.361 176.600 -0.138 0.000 0.989 229 E CA 0.703 57.141 56.400 0.063 0.000 0.824 229 E CB 0.355 30.112 29.700 0.094 0.000 0.756 229 E HN 0.026 nan 8.360 nan 0.000 0.477 230 K N 0.886 121.128 120.400 -0.263 0.000 2.437 230 K HA 0.067 4.386 4.320 -0.001 0.000 0.205 230 K C -0.587 175.868 176.600 -0.243 0.000 1.026 230 K CA 0.067 56.030 56.287 -0.539 0.000 1.153 230 K CB 0.150 32.375 32.500 -0.457 0.000 0.863 230 K HN 0.131 nan 8.250 nan 0.000 0.502 231 E N 0.718 120.879 120.200 -0.064 0.000 2.297 231 E HA -0.257 4.092 4.350 -0.001 0.000 0.228 231 E C -0.375 176.198 176.600 -0.045 0.000 1.213 231 E CA 0.190 56.590 56.400 -0.001 0.000 0.712 231 E CB -0.382 29.383 29.700 0.109 0.000 1.202 231 E HN 0.225 nan 8.360 nan 0.000 0.376 232 Q N -1.123 118.631 119.800 -0.078 0.000 2.172 232 Q HA 0.273 4.612 4.340 -0.001 0.000 0.217 232 Q C 0.673 176.621 176.000 -0.088 0.000 0.832 232 Q CA 0.749 56.508 55.803 -0.074 0.000 1.010 232 Q CB 1.660 30.351 28.738 -0.078 0.000 1.133 232 Q HN 0.504 nan 8.270 nan 0.000 0.489 233 G N -0.398 108.327 108.800 -0.124 0.000 3.331 233 G HA2 0.036 3.995 3.960 -0.001 0.000 0.153 233 G HA3 0.036 3.995 3.960 -0.001 0.000 0.153 233 G C 0.608 175.292 174.900 -0.360 0.000 1.216 233 G CA 0.183 45.171 45.100 -0.187 0.000 1.426 233 G HN 0.054 nan 8.290 nan 0.000 0.705 234 V N -0.174 119.490 119.914 -0.418 0.000 2.759 234 V HA 0.079 4.198 4.120 -0.001 0.000 0.256 234 V C 2.367 178.163 176.094 -0.496 0.000 1.080 234 V CA 2.414 64.276 62.300 -0.729 0.000 1.101 234 V CB -0.716 30.881 31.823 -0.376 0.000 0.698 234 V HN 0.472 nan 8.190 nan 0.000 0.477 235 R N 0.600 120.965 120.500 -0.225 0.000 2.285 235 R HA -0.065 4.274 4.340 -0.001 0.000 0.213 235 R C 2.208 178.470 176.300 -0.064 0.000 1.068 235 R CA 1.051 57.103 56.100 -0.079 0.000 1.004 235 R CB -0.257 30.041 30.300 -0.005 0.000 0.873 235 R HN 0.545 nan 8.270 nan 0.000 0.467 236 K N -0.449 119.858 120.400 -0.154 0.000 2.283 236 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 236 K C 1.322 177.978 176.600 0.093 0.000 1.048 236 K CA 0.802 57.058 56.287 -0.052 0.000 0.948 236 K CB 0.005 32.459 32.500 -0.076 0.000 0.742 236 K HN 0.141 nan 8.250 nan 0.000 0.458 237 F N 1.170 121.126 119.950 0.009 0.000 2.216 237 F HA -0.114 4.412 4.527 -0.001 0.000 0.300 237 F C 1.861 177.658 175.800 -0.005 0.000 1.085 237 F CA 0.739 58.742 58.000 0.005 0.000 1.326 237 F CB -0.810 38.198 39.000 0.013 0.000 1.027 237 F HN -0.043 nan 8.300 nan 0.000 0.497 238 L N -0.338 120.988 121.223 0.171 0.000 2.353 238 L HA -0.189 4.151 4.340 -0.001 0.000 0.220 238 L C 1.685 178.458 176.870 -0.160 0.000 1.133 238 L CA 0.800 55.676 54.840 0.060 0.000 0.798 238 L CB -0.590 41.501 42.059 0.053 0.000 0.922 238 L HN 0.148 nan 8.230 nan 0.000 0.445 239 N N 0.880 119.512 118.700 -0.113 0.000 2.421 239 N HA -0.004 4.735 4.740 -0.001 0.000 0.201 239 N C 0.287 175.860 175.510 0.104 0.000 1.198 239 N CA -0.114 52.817 53.050 -0.198 0.000 0.838 239 N CB 0.124 38.609 38.487 -0.004 0.000 1.011 239 N HN 0.105 nan 8.380 nan 0.000 0.463 240 L N 0.702 122.010 121.223 0.142 0.000 2.654 240 L HA 0.089 4.428 4.340 -0.001 0.000 0.271 240 L C 1.292 178.279 176.870 0.195 0.000 1.169 240 L CA 0.790 55.705 54.840 0.125 0.000 0.947 240 L CB -0.329 41.738 42.059 0.013 0.000 1.232 240 L HN 0.340 nan 8.230 nan 0.000 0.486 241 G N 3.393 112.229 108.800 0.061 0.000 2.184 241 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.264 241 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.264 241 G C 0.750 175.596 174.900 -0.090 0.000 0.975 241 G CA 0.801 45.876 45.100 -0.041 0.000 0.642 241 G HN 0.832 nan 8.290 nan 0.000 0.536 242 H N 0.579 119.588 119.070 -0.102 0.000 2.539 242 H HA 0.200 4.756 4.556 -0.001 0.000 0.267 242 H C 2.596 177.896 175.328 -0.046 0.000 0.982 242 H CA 1.670 57.573 56.048 -0.241 0.000 1.146 242 H CB -0.088 29.478 29.762 -0.327 0.000 1.382 242 H HN 0.571 nan 8.280 nan 0.000 0.577 243 T N -1.465 113.193 114.554 0.172 0.000 2.612 243 T HA -0.212 4.137 4.350 -0.001 0.000 0.259 243 T C 1.887 176.677 174.700 0.149 0.000 1.065 243 T CA 1.036 63.245 62.100 0.182 0.000 1.167 243 T CB -0.722 68.262 68.868 0.195 0.000 0.863 243 T HN 0.309 nan 8.240 nan 0.000 0.407 244 F N 2.324 122.258 119.950 -0.027 0.000 2.456 244 F HA 0.293 4.820 4.527 -0.001 0.000 0.298 244 F C 2.329 178.030 175.800 -0.165 0.000 1.104 244 F CA 0.449 58.342 58.000 -0.178 0.000 1.435 244 F CB -0.465 38.306 39.000 -0.381 0.000 1.078 244 F HN 0.279 nan 8.300 nan 0.000 0.546 245 G N -0.481 108.310 108.800 -0.014 0.000 2.464 245 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.214 245 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.214 245 G C 1.443 176.268 174.900 -0.126 0.000 1.218 245 G CA 0.810 45.824 45.100 -0.144 0.000 0.794 245 G HN 0.370 nan 8.290 nan 0.000 0.542 246 H N 0.969 120.021 119.070 -0.031 0.000 2.460 246 H HA -0.060 4.495 4.556 -0.001 0.000 0.297 246 H C 2.785 177.973 175.328 -0.233 0.000 1.103 246 H CA 1.216 57.224 56.048 -0.067 0.000 1.292 246 H CB -0.341 29.389 29.762 -0.055 0.000 1.376 246 H HN 0.383 nan 8.280 nan 0.000 0.531 247 A N 0.228 122.935 122.820 -0.187 0.000 1.874 247 A HA -0.049 4.270 4.320 -0.001 0.000 0.214 247 A C 2.850 180.223 177.584 -0.353 0.000 1.189 247 A CA 1.178 52.968 52.037 -0.411 0.000 0.615 247 A CB -0.692 18.064 19.000 -0.406 0.000 0.830 247 A HN 0.200 nan 8.150 nan 0.000 0.443 248 V N 0.549 120.265 119.914 -0.331 0.000 2.287 248 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 248 V C 2.570 178.709 176.094 0.074 0.000 1.053 248 V CA 2.464 64.679 62.300 -0.142 0.000 1.027 248 V CB -0.816 30.926 31.823 -0.136 0.000 0.646 248 V HN 0.819 nan 8.190 nan 0.000 0.447 249 E N -0.294 119.940 120.200 0.055 0.000 2.021 249 E HA -0.310 4.039 4.350 -0.001 0.000 0.200 249 E C 2.118 178.806 176.600 0.147 0.000 1.015 249 E CA 1.986 58.464 56.400 0.128 0.000 0.824 249 E CB -0.365 29.443 29.700 0.181 0.000 0.762 249 E HN 0.606 nan 8.360 nan 0.000 0.454 250 Y N -0.675 119.578 120.300 -0.079 0.000 2.680 250 Y HA -0.113 4.437 4.550 -0.001 0.000 0.303 250 Y C 1.218 177.099 175.900 -0.032 0.000 1.166 250 Y CA 0.752 58.797 58.100 -0.092 0.000 1.344 250 Y CB -0.089 38.243 38.460 -0.214 0.000 1.002 250 Y HN 0.278 nan 8.280 nan 0.000 0.537 251 Y N -1.880 118.334 120.300 -0.143 0.000 2.558 251 Y HA 0.061 4.611 4.550 -0.001 0.000 0.273 251 Y C 1.692 177.311 175.900 -0.468 0.000 1.100 251 Y CA 1.085 59.004 58.100 -0.302 0.000 1.276 251 Y CB 0.262 38.469 38.460 -0.422 0.000 1.196 251 Y HN 0.091 nan 8.280 nan 0.000 0.527 252 H N -1.056 118.040 119.070 0.044 0.000 3.058 252 H HA 0.249 4.804 4.556 -0.001 0.000 0.266 252 H C 0.127 175.438 175.328 -0.028 0.000 1.135 252 H CA 0.124 56.165 56.048 -0.012 0.000 1.174 252 H CB 0.736 30.535 29.762 0.062 0.000 1.581 252 H HN -0.051 nan 8.280 nan 0.000 0.553 253 K N 1.007 121.433 120.400 0.043 0.000 3.071 253 K HA -0.160 4.160 4.320 -0.001 0.000 0.265 253 K C 0.400 177.025 176.600 0.041 0.000 1.060 253 K CA 0.443 56.740 56.287 0.016 0.000 0.767 253 K CB -2.434 30.044 32.500 -0.037 0.000 1.241 253 K HN 0.611 nan 8.250 nan 0.000 0.486 254 I N -2.679 117.937 120.570 0.077 0.000 2.677 254 I HA 0.420 4.589 4.170 -0.001 0.000 0.305 254 I C -1.899 174.205 176.117 -0.022 0.000 0.988 254 I CA -2.670 58.644 61.300 0.023 0.000 1.260 254 I CB 0.588 38.634 38.000 0.077 0.000 1.410 254 I HN -0.240 nan 8.210 nan 0.000 0.523 255 P HA -0.068 nan 4.420 nan 0.000 0.262 255 P C 0.232 177.554 177.300 0.037 0.000 1.182 255 P CA 0.501 63.505 63.100 -0.160 0.000 0.761 255 P CB 0.258 31.639 31.700 -0.531 0.000 0.795 256 H N 3.998 123.069 119.070 0.002 0.000 2.297 256 H HA -0.234 4.321 4.556 -0.001 0.000 0.289 256 H C 2.089 177.427 175.328 0.016 0.000 1.105 256 H CA 2.771 58.829 56.048 0.017 0.000 1.219 256 H CB -0.838 28.942 29.762 0.030 0.000 1.351 256 H HN 0.535 nan 8.280 nan 0.000 0.481 257 G N -1.263 107.511 108.800 -0.045 0.000 2.418 257 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 257 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 257 G C 1.363 176.282 174.900 0.031 0.000 1.158 257 G CA 1.104 46.160 45.100 -0.074 0.000 0.771 257 G HN 0.509 nan 8.290 nan 0.000 0.545 258 H N 0.909 119.972 119.070 -0.012 0.000 2.353 258 H HA 0.036 4.592 4.556 -0.001 0.000 0.298 258 H C 2.807 178.083 175.328 -0.087 0.000 1.103 258 H CA 1.266 57.327 56.048 0.021 0.000 1.293 258 H CB -0.439 29.374 29.762 0.086 0.000 1.372 258 H HN 0.398 nan 8.280 nan 0.000 0.501 259 A N 0.042 122.889 122.820 0.044 0.000 2.014 259 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 259 A C 2.599 180.085 177.584 -0.163 0.000 1.163 259 A CA 1.152 53.170 52.037 -0.032 0.000 0.652 259 A CB -0.512 18.483 19.000 -0.009 0.000 0.808 259 A HN 0.260 nan 8.150 nan 0.000 0.449 260 V N -0.160 119.562 119.914 -0.319 0.000 2.453 260 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 260 V C 2.619 178.531 176.094 -0.304 0.000 1.048 260 V CA 1.713 63.736 62.300 -0.462 0.000 1.049 260 V CB -0.551 30.874 31.823 -0.663 0.000 0.672 260 V HN 0.479 nan 8.190 nan 0.000 0.457 261 M N -0.497 118.934 119.600 -0.281 0.000 2.086 261 M HA -0.122 4.357 4.480 -0.001 0.000 0.261 261 M C 2.267 178.445 176.300 -0.203 0.000 1.067 261 M CA 1.690 56.803 55.300 -0.311 0.000 1.116 261 M CB -1.151 31.076 32.600 -0.621 0.000 1.348 261 M HN 0.251 nan 8.290 nan 0.000 0.407 262 V N -0.004 119.829 119.914 -0.136 0.000 2.407 262 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 262 V C 2.517 178.628 176.094 0.029 0.000 1.055 262 V CA 1.958 64.248 62.300 -0.018 0.000 1.049 262 V CB -1.579 30.292 31.823 0.081 0.000 0.662 262 V HN 0.595 nan 8.190 nan 0.000 0.455 263 G N -0.669 108.143 108.800 0.021 0.000 2.484 263 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.218 263 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.218 263 G C 1.505 176.365 174.900 -0.067 0.000 1.130 263 G CA 0.430 45.567 45.100 0.063 0.000 0.784 263 G HN 0.503 nan 8.290 nan 0.000 0.543 264 I N 0.682 121.154 120.570 -0.163 0.000 2.500 264 I HA -0.024 4.145 4.170 -0.001 0.000 0.252 264 I C 2.251 178.173 176.117 -0.324 0.000 1.142 264 I CA 0.346 61.466 61.300 -0.300 0.000 1.451 264 I CB 0.013 37.874 38.000 -0.233 0.000 1.093 264 I HN 0.080 nan 8.210 nan 0.000 0.430 265 I N -0.113 120.384 120.570 -0.121 0.000 2.333 265 I HA -0.259 3.910 4.170 -0.001 0.000 0.246 265 I C 2.562 178.660 176.117 -0.032 0.000 1.106 265 I CA 1.511 62.806 61.300 -0.009 0.000 1.411 265 I CB -1.123 36.876 38.000 -0.001 0.000 1.082 265 I HN 0.228 nan 8.210 nan 0.000 0.420 266 Y N 2.455 122.600 120.300 -0.259 0.000 2.128 266 Y HA -0.295 4.255 4.550 -0.001 0.000 0.284 266 Y C 2.875 178.607 175.900 -0.280 0.000 1.154 266 Y CA 2.122 59.995 58.100 -0.379 0.000 1.149 266 Y CB -0.422 37.576 38.460 -0.770 0.000 0.976 266 Y HN 0.186 nan 8.280 nan 0.000 0.505 267 Q N -0.090 119.562 119.800 -0.247 0.000 2.124 267 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 267 Q C 2.171 177.970 176.000 -0.335 0.000 0.977 267 Q CA 2.007 57.613 55.803 -0.328 0.000 0.850 267 Q CB -0.782 27.751 28.738 -0.343 0.000 0.901 267 Q HN 0.643 nan 8.270 nan 0.000 0.429 268 F N 0.439 120.209 119.950 -0.301 0.000 2.146 268 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 268 F C 2.420 178.126 175.800 -0.157 0.000 1.096 268 F CA 0.673 58.467 58.000 -0.344 0.000 1.275 268 F CB -0.060 38.669 39.000 -0.452 0.000 1.008 268 F HN 0.017 nan 8.300 nan 0.000 0.480 269 I N -0.534 120.039 120.570 0.006 0.000 2.208 269 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 269 I C 2.180 178.201 176.117 -0.159 0.000 1.097 269 I CA 0.991 62.261 61.300 -0.051 0.000 1.363 269 I CB -0.521 37.412 38.000 -0.111 0.000 1.051 269 I HN -0.048 nan 8.210 nan 0.000 0.413 270 V N 0.920 120.639 119.914 -0.324 0.000 2.515 270 V HA -0.212 3.907 4.120 -0.001 0.000 0.250 270 V C 2.622 178.516 176.094 -0.332 0.000 1.058 270 V CA 1.730 63.805 62.300 -0.375 0.000 1.064 270 V CB -0.779 30.750 31.823 -0.489 0.000 0.675 270 V HN 0.482 nan 8.190 nan 0.000 0.461 271 A N 0.185 122.892 122.820 -0.187 0.000 2.015 271 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 271 A C 2.033 179.588 177.584 -0.048 0.000 1.163 271 A CA 1.632 53.608 52.037 -0.102 0.000 0.646 271 A CB -0.417 18.791 19.000 0.347 0.000 0.806 271 A HN 0.595 nan 8.150 nan 0.000 0.448 272 N N 0.077 118.789 118.700 0.020 0.000 2.368 272 N HA 0.044 4.783 4.740 -0.001 0.000 0.176 272 N C 1.741 177.221 175.510 -0.050 0.000 1.021 272 N CA 1.175 54.244 53.050 0.033 0.000 0.888 272 N CB -0.346 38.194 38.487 0.089 0.000 0.995 272 N HN 0.416 nan 8.380 nan 0.000 0.437 273 A N 0.596 123.352 122.820 -0.108 0.000 2.168 273 A HA 0.090 4.410 4.320 -0.001 0.000 0.215 273 A C 2.021 179.509 177.584 -0.160 0.000 1.152 273 A CA 0.708 52.681 52.037 -0.106 0.000 0.716 273 A CB -0.133 18.799 19.000 -0.112 0.000 0.794 273 A HN 0.137 nan 8.150 nan 0.000 0.465 274 L N -3.019 118.027 121.223 -0.296 0.000 2.590 274 L HA 0.202 4.541 4.340 -0.001 0.000 0.181 274 L C 1.480 178.204 176.870 -0.245 0.000 1.134 274 L CA 0.435 55.033 54.840 -0.403 0.000 0.850 274 L CB -0.411 41.140 42.059 -0.846 0.000 1.172 274 L HN 0.323 nan 8.230 nan 0.000 0.498 275 F N 0.115 120.068 119.950 0.005 0.000 2.765 275 F HA 0.115 4.641 4.527 -0.001 0.000 0.302 275 F C 0.567 176.360 175.800 -0.011 0.000 1.111 275 F CA -0.549 57.451 58.000 0.000 0.000 1.359 275 F CB -1.097 37.905 39.000 0.004 0.000 1.097 275 F HN 0.159 nan 8.300 nan 0.000 0.577 276 D N 0.466 120.923 120.400 0.095 0.000 2.692 276 D HA -0.239 4.401 4.640 -0.001 0.000 0.233 276 D C 0.952 177.274 176.300 0.036 0.000 1.172 276 D CA 0.801 54.831 54.000 0.052 0.000 0.636 276 D CB -0.884 39.940 40.800 0.040 0.000 1.028 276 D HN 0.188 nan 8.370 nan 0.000 0.419 277 S N 0.451 116.170 115.700 0.031 0.000 2.547 277 S HA -0.110 4.359 4.470 -0.001 0.000 0.235 277 S C 0.627 175.067 174.600 -0.266 0.000 0.980 277 S CA 0.569 58.686 58.200 -0.137 0.000 0.941 277 S CB 0.082 63.128 63.200 -0.257 0.000 0.763 277 S HN 0.461 nan 8.310 nan 0.000 0.532 278 K N 1.733 122.059 120.400 -0.124 0.000 3.244 278 K HA -0.156 4.163 4.320 -0.001 0.000 0.270 278 K C -0.905 175.639 176.600 -0.094 0.000 1.016 278 K CA 0.511 56.753 56.287 -0.076 0.000 0.754 278 K CB -2.406 30.057 32.500 -0.061 0.000 1.326 278 K HN 0.529 nan 8.250 nan 0.000 0.465 279 H N 0.999 120.086 119.070 0.029 0.000 2.646 279 H HA 0.100 4.656 4.556 -0.001 0.000 0.325 279 H C 0.301 175.641 175.328 0.020 0.000 1.075 279 H CA -0.367 55.675 56.048 -0.011 0.000 1.421 279 H CB 0.984 30.711 29.762 -0.059 0.000 1.461 279 H HN 0.074 nan 8.280 nan 0.000 0.525 280 D N 4.895 125.380 120.400 0.143 0.000 2.498 280 D HA -0.037 4.603 4.640 -0.001 0.000 0.229 280 D C 1.377 177.776 176.300 0.165 0.000 1.188 280 D CA -0.242 53.817 54.000 0.098 0.000 1.028 280 D CB -0.084 40.717 40.800 0.002 0.000 1.087 280 D HN 0.368 nan 8.370 nan 0.000 0.510 281 I N 1.453 122.129 120.570 0.176 0.000 2.151 281 I HA -0.279 3.891 4.170 -0.001 0.000 0.243 281 I C 2.179 178.302 176.117 0.011 0.000 1.080 281 I CA 0.907 62.298 61.300 0.151 0.000 1.339 281 I CB -1.266 36.844 38.000 0.183 0.000 1.039 281 I HN 0.238 nan 8.210 nan 0.000 0.409 282 S N -0.397 115.325 115.700 0.037 0.000 2.419 282 S HA -0.232 4.238 4.470 -0.001 0.000 0.233 282 S C 1.925 176.506 174.600 -0.031 0.000 1.016 282 S CA 1.440 59.630 58.200 -0.016 0.000 0.974 282 S CB -0.606 62.656 63.200 0.103 0.000 0.786 282 S HN 0.638 nan 8.310 nan 0.000 0.492 283 H N 0.307 119.315 119.070 -0.104 0.000 2.326 283 H HA -0.056 4.499 4.556 -0.001 0.000 0.301 283 H C 1.653 176.869 175.328 -0.186 0.000 1.081 283 H CA 1.680 57.610 56.048 -0.198 0.000 1.334 283 H CB -0.474 29.063 29.762 -0.376 0.000 1.385 283 H HN 0.409 nan 8.280 nan 0.000 0.504 284 Y N -0.162 119.968 120.300 -0.283 0.000 2.314 284 Y HA -0.078 4.472 4.550 -0.001 0.000 0.293 284 Y C 2.395 178.189 175.900 -0.177 0.000 1.129 284 Y CA 0.567 58.529 58.100 -0.230 0.000 1.201 284 Y CB -0.071 38.394 38.460 0.009 0.000 0.999 284 Y HN 0.295 nan 8.280 nan 0.000 0.541 285 I N 0.037 120.548 120.570 -0.098 0.000 2.394 285 I HA -0.283 3.887 4.170 -0.001 0.000 0.251 285 I C 2.292 178.345 176.117 -0.106 0.000 1.136 285 I CA 1.496 62.682 61.300 -0.189 0.000 1.425 285 I CB -1.032 36.683 38.000 -0.475 0.000 1.079 285 I HN 0.358 nan 8.210 nan 0.000 0.425 286 Q N -0.497 119.246 119.800 -0.095 0.000 2.245 286 Q HA -0.196 4.144 4.340 -0.001 0.000 0.201 286 Q C 2.289 178.291 176.000 0.003 0.000 0.955 286 Q CA 0.820 56.599 55.803 -0.039 0.000 0.870 286 Q CB -0.018 28.704 28.738 -0.025 0.000 0.945 286 Q HN 0.552 nan 8.270 nan 0.000 0.461 287 Y N 0.176 120.358 120.300 -0.196 0.000 2.293 287 Y HA -0.159 4.390 4.550 -0.001 0.000 0.291 287 Y C 1.632 177.491 175.900 -0.068 0.000 1.137 287 Y CA 0.807 58.814 58.100 -0.156 0.000 1.202 287 Y CB 0.259 38.579 38.460 -0.234 0.000 0.990 287 Y HN 0.104 nan 8.280 nan 0.000 0.537 288 L N -0.287 120.889 121.223 -0.079 0.000 2.156 288 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 288 L C 2.117 179.000 176.870 0.021 0.000 1.095 288 L CA 0.882 55.686 54.840 -0.059 0.000 0.770 288 L CB -0.333 41.657 42.059 -0.115 0.000 0.914 288 L HN 0.346 nan 8.230 nan 0.000 0.439 289 I N -0.541 120.021 120.570 -0.012 0.000 2.333 289 I HA -0.240 3.929 4.170 -0.001 0.000 0.246 289 I C 2.390 178.495 176.117 -0.021 0.000 1.106 289 I CA 1.123 62.422 61.300 -0.001 0.000 1.411 289 I CB -0.172 37.831 38.000 0.004 0.000 1.082 289 I HN 0.328 nan 8.210 nan 0.000 0.420 290 Q N 0.483 120.263 119.800 -0.033 0.000 2.291 290 Q HA -0.090 4.250 4.340 -0.001 0.000 0.205 290 Q C 2.221 178.165 176.000 -0.093 0.000 0.970 290 Q CA 1.065 56.846 55.803 -0.037 0.000 0.876 290 Q CB 0.077 28.825 28.738 0.017 0.000 0.935 290 Q HN 0.538 nan 8.270 nan 0.000 0.455 291 L N -1.462 119.657 121.223 -0.173 0.000 2.270 291 L HA 0.084 4.424 4.340 -0.001 0.000 0.210 291 L C 1.336 178.136 176.870 -0.116 0.000 1.104 291 L CA 0.841 55.542 54.840 -0.232 0.000 0.804 291 L CB 0.124 41.945 42.059 -0.397 0.000 0.937 291 L HN 0.468 nan 8.230 nan 0.000 0.450 292 G N -2.126 106.615 108.800 -0.099 0.000 2.205 292 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.180 292 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.180 292 G C -0.118 174.684 174.900 -0.162 0.000 1.004 292 G CA -0.727 44.358 45.100 -0.024 0.000 0.670 292 G HN 0.087 nan 8.290 nan 0.000 0.496 293 Y N 1.018 121.224 120.300 -0.156 0.000 2.717 293 Y HA 0.328 4.877 4.550 -0.001 0.000 0.330 293 Y C -1.356 174.478 175.900 -0.110 0.000 1.217 293 Y CA -0.608 57.358 58.100 -0.225 0.000 1.506 293 Y CB 0.571 38.866 38.460 -0.275 0.000 1.268 293 Y HN -0.026 nan 8.280 nan 0.000 0.561 294 P HA -0.022 nan 4.420 nan 0.000 0.271 294 P C 0.150 177.494 177.300 0.074 0.000 1.601 294 P CA 0.347 63.491 63.100 0.073 0.000 0.856 294 P CB -0.529 31.243 31.700 0.119 0.000 1.820 295 L N -0.082 121.180 121.223 0.065 0.000 3.804 295 L HA -0.238 4.102 4.340 -0.001 0.000 0.252 295 L C 1.230 178.130 176.870 0.051 0.000 1.302 295 L CA 1.164 56.038 54.840 0.057 0.000 0.804 295 L CB -1.220 40.873 42.059 0.056 0.000 1.141 295 L HN 0.259 nan 8.230 nan 0.000 0.467 296 D N -2.533 117.893 120.400 0.044 0.000 2.379 296 D HA 0.016 4.656 4.640 -0.001 0.000 0.208 296 D C 0.963 177.261 176.300 -0.002 0.000 1.065 296 D CA 0.005 54.022 54.000 0.028 0.000 0.848 296 D CB 0.090 40.908 40.800 0.030 0.000 0.949 296 D HN 0.297 nan 8.370 nan 0.000 0.509 310 M N 0.486 120.184 119.600 0.163 0.000 2.346 310 M HA -0.104 4.375 4.480 -0.001 0.000 0.263 310 M C 0.722 177.080 176.300 0.096 0.000 1.064 310 M CA 1.171 56.528 55.300 0.095 0.000 1.083 310 M CB -0.207 32.434 32.600 0.068 0.000 1.399 310 M HN 0.158 nan 8.290 nan 0.000 0.435 311 L N 1.457 122.734 121.223 0.090 0.000 2.436 311 L HA 0.044 4.384 4.340 -0.001 0.000 0.244 311 L C 0.414 177.323 176.870 0.066 0.000 1.396 311 L CA 0.563 55.444 54.840 0.068 0.000 1.217 311 L CB -0.965 41.123 42.059 0.048 0.000 1.420 311 L HN 0.347 nan 8.230 nan 0.000 0.434 312 S N -1.433 114.308 115.700 0.069 0.000 3.446 312 S HA -0.019 4.451 4.470 -0.001 0.000 0.129 312 S C 0.253 174.874 174.600 0.035 0.000 0.819 312 S CA -0.250 57.981 58.200 0.051 0.000 1.474 312 S CB -1.181 62.054 63.200 0.059 0.000 1.037 312 S HN 0.502 nan 8.310 nan 0.000 0.680 313 D N 2.042 122.469 120.400 0.045 0.000 2.300 313 D HA 0.158 4.798 4.640 -0.001 0.000 0.235 313 D C 0.668 176.977 176.300 0.016 0.000 1.338 313 D CA 0.510 54.528 54.000 0.029 0.000 0.903 313 D CB 0.489 41.332 40.800 0.071 0.000 1.180 313 D HN 0.285 nan 8.370 nan 0.000 0.485 314 K N 0.147 120.552 120.400 0.008 0.000 2.500 314 K HA 0.136 4.455 4.320 -0.001 0.000 0.206 314 K C 0.242 176.860 176.600 0.031 0.000 1.034 314 K CA 0.100 56.391 56.287 0.006 0.000 1.179 314 K CB 0.383 32.869 32.500 -0.023 0.000 0.884 314 K HN 0.249 nan 8.250 nan 0.000 0.493 315 K N -0.077 120.352 120.400 0.048 0.000 2.483 315 K HA 0.125 4.445 4.320 -0.001 0.000 0.206 315 K C -0.254 176.384 176.600 0.063 0.000 1.086 315 K CA -0.190 56.131 56.287 0.057 0.000 1.052 315 K CB 0.609 33.153 32.500 0.074 0.000 0.904 315 K HN 0.040 nan 8.250 nan 0.000 0.557 316 N N 1.760 120.496 118.700 0.060 0.000 2.366 316 N HA 0.156 4.896 4.740 -0.001 0.000 0.277 316 N C -0.656 174.888 175.510 0.056 0.000 1.275 316 N CA -0.081 53.010 53.050 0.068 0.000 0.964 316 N CB 0.532 39.059 38.487 0.066 0.000 1.167 316 N HN 0.047 nan 8.380 nan 0.000 0.568 317 D N -2.336 118.101 120.400 0.062 0.000 2.677 317 D HA 0.177 4.817 4.640 -0.001 0.000 0.298 317 D C -0.982 175.343 176.300 0.042 0.000 1.250 317 D CA -0.740 53.286 54.000 0.043 0.000 0.888 317 D CB 0.615 41.437 40.800 0.036 0.000 1.397 317 D HN 0.007 nan 8.370 nan 0.000 0.461 318 K N 0.269 120.684 120.400 0.025 0.000 3.233 318 K HA 0.104 4.424 4.320 -0.001 0.000 0.283 318 K C -0.302 176.307 176.600 0.016 0.000 1.209 318 K CA 0.502 56.801 56.287 0.021 0.000 1.197 318 K CB -0.398 32.108 32.500 0.011 0.000 1.431 318 K HN 0.459 nan 8.250 nan 0.000 0.326 319 Q N -1.816 118.004 119.800 0.033 0.000 2.398 319 Q HA 0.198 4.538 4.340 -0.001 0.000 0.238 319 Q C 0.560 176.634 176.000 0.124 0.000 0.761 319 Q CA 0.094 55.902 55.803 0.008 0.000 0.960 319 Q CB 1.379 30.068 28.738 -0.082 0.000 1.288 319 Q HN 0.387 nan 8.270 nan 0.000 0.503 320 G N 0.623 109.542 108.800 0.198 0.000 2.339 320 G HA2 0.124 4.084 3.960 -0.001 0.000 0.275 320 G HA3 0.124 4.084 3.960 -0.001 0.000 0.275 320 G C -1.038 173.981 174.900 0.198 0.000 1.323 320 G CA -0.532 44.723 45.100 0.258 0.000 0.927 320 G HN 0.132 nan 8.290 nan 0.000 0.486 321 V N -0.361 119.587 119.914 0.057 0.000 3.061 321 V HA 0.451 4.570 4.120 -0.001 0.000 0.306 321 V C 0.102 176.231 176.094 0.058 0.000 1.118 321 V CA 0.147 62.457 62.300 0.018 0.000 1.231 321 V CB 1.044 32.836 31.823 -0.051 0.000 0.956 321 V HN 0.724 nan 8.190 nan 0.000 0.499 322 Q N 3.193 123.039 119.800 0.078 0.000 2.483 322 Q HA 0.487 4.827 4.340 -0.001 0.000 0.245 322 Q C -1.095 174.964 176.000 0.098 0.000 0.902 322 Q CA -0.086 55.777 55.803 0.100 0.000 0.767 322 Q CB 1.960 30.763 28.738 0.109 0.000 1.341 322 Q HN 0.832 nan 8.270 nan 0.000 0.453 323 M N 0.936 120.592 119.600 0.093 0.000 2.528 323 M HA 0.452 4.931 4.480 -0.001 0.000 0.318 323 M C 0.194 176.560 176.300 0.109 0.000 1.195 323 M CA -0.933 54.426 55.300 0.099 0.000 1.000 323 M CB 1.779 34.423 32.600 0.073 0.000 1.615 323 M HN 0.097 nan 8.290 nan 0.000 0.469 324 V N 4.080 124.054 119.914 0.100 0.000 2.247 324 V HA 0.291 4.410 4.120 -0.001 0.000 0.262 324 V C -0.147 175.962 176.094 0.025 0.000 1.096 324 V CA -0.217 62.145 62.300 0.103 0.000 0.895 324 V CB -0.270 31.626 31.823 0.122 0.000 1.141 324 V HN 0.594 nan 8.190 nan 0.000 0.478 325 L N 4.470 125.731 121.223 0.062 0.000 2.334 325 L HA 0.557 4.897 4.340 -0.001 0.000 0.277 325 L C 0.101 176.989 176.870 0.031 0.000 1.075 325 L CA -0.196 54.687 54.840 0.071 0.000 0.804 325 L CB 1.623 43.849 42.059 0.278 0.000 1.174 325 L HN 0.507 nan 8.230 nan 0.000 0.438 326 M N 3.587 123.167 119.600 -0.034 0.000 2.088 326 M HA 0.233 4.712 4.480 -0.001 0.000 0.346 326 M C 0.737 177.152 176.300 0.192 0.000 1.111 326 M CA -0.174 55.091 55.300 -0.058 0.000 1.017 326 M CB 1.083 33.560 32.600 -0.206 0.000 1.568 326 M HN 0.609 nan 8.290 nan 0.000 0.445 327 R N 2.777 123.298 120.500 0.035 0.000 2.173 327 R HA 0.153 4.493 4.340 -0.001 0.000 0.208 327 R C -0.017 176.319 176.300 0.060 0.000 1.035 327 R CA 0.783 56.909 56.100 0.044 0.000 1.004 327 R CB 0.658 30.674 30.300 -0.473 0.000 0.917 327 R HN 0.806 nan 8.270 nan 0.000 0.462 328 Q N -0.862 118.951 119.800 0.023 0.000 2.545 328 Q HA 0.096 4.435 4.340 -0.001 0.000 0.273 328 Q C -1.595 174.426 176.000 0.035 0.000 0.975 328 Q CA -0.695 55.129 55.803 0.035 0.000 0.876 328 Q CB 0.862 29.608 28.738 0.014 0.000 1.472 328 Q HN 0.016 nan 8.270 nan 0.000 0.389 329 F N 2.043 122.064 119.950 0.119 0.000 2.549 329 F HA 0.197 4.723 4.527 -0.001 0.000 0.400 329 F C 1.617 177.426 175.800 0.014 0.000 1.011 329 F CA 2.470 60.514 58.000 0.074 0.000 1.148 329 F CB 0.417 39.462 39.000 0.076 0.000 0.993 329 F HN 0.832 nan 8.300 nan 0.000 0.540 330 G N 2.360 111.237 108.800 0.129 0.000 2.141 330 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.231 330 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.231 330 G C -0.362 174.525 174.900 -0.022 0.000 0.984 330 G CA 0.005 45.136 45.100 0.053 0.000 0.660 330 G HN 0.738 nan 8.290 nan 0.000 0.525 331 D N 0.123 120.477 120.400 -0.077 0.000 2.517 331 D HA 0.482 5.121 4.640 -0.001 0.000 0.263 331 D C -0.124 176.043 176.300 -0.221 0.000 1.233 331 D CA -0.483 53.441 54.000 -0.126 0.000 0.849 331 D CB -0.038 40.702 40.800 -0.100 0.000 1.261 331 D HN 0.123 nan 8.370 nan 0.000 0.516 332 I N 1.897 122.243 120.570 -0.374 0.000 2.385 332 I HA 0.432 4.601 4.170 -0.001 0.000 0.294 332 I C 0.654 176.574 176.117 -0.329 0.000 0.988 332 I CA -0.794 60.184 61.300 -0.537 0.000 1.265 332 I CB 1.588 38.880 38.000 -1.181 0.000 1.388 332 I HN 0.178 nan 8.210 nan 0.000 0.480 333 V N 4.304 124.142 119.914 -0.127 0.000 3.145 333 V HA 0.899 5.018 4.120 -0.001 0.000 0.311 333 V C -0.888 175.309 176.094 0.173 0.000 1.238 333 V CA -0.764 61.573 62.300 0.061 0.000 1.066 333 V CB 2.351 34.164 31.823 -0.017 0.000 1.144 333 V HN 0.384 nan 8.190 nan 0.000 0.465 334 V N 2.165 122.192 119.914 0.187 0.000 2.817 334 V HA 0.762 4.881 4.120 -0.001 0.000 0.303 334 V C -0.805 175.382 176.094 0.155 0.000 1.151 334 V CA 0.110 62.516 62.300 0.176 0.000 0.929 334 V CB 1.289 33.217 31.823 0.175 0.000 1.030 334 V HN 1.414 nan 8.190 nan 0.000 0.427 335 Q N 2.236 122.128 119.800 0.153 0.000 2.848 335 Q HA 0.377 4.716 4.340 -0.001 0.000 0.288 335 Q C -1.085 175.012 176.000 0.162 0.000 0.907 335 Q CA -0.953 54.946 55.803 0.160 0.000 0.792 335 Q CB 1.181 30.027 28.738 0.179 0.000 1.534 335 Q HN 0.796 nan 8.270 nan 0.000 0.419 336 H N 0.069 119.178 119.070 0.066 0.000 3.044 336 H HA 0.232 4.788 4.556 -0.001 0.000 0.356 336 H C -1.059 174.290 175.328 0.034 0.000 1.134 336 H CA 1.190 57.267 56.048 0.048 0.000 1.387 336 H CB 0.744 30.529 29.762 0.038 0.000 1.325 336 H HN 0.383 nan 8.280 nan 0.000 0.609 337 V N 5.670 125.316 119.914 -0.446 0.000 2.674 337 V HA -0.029 4.090 4.120 -0.001 0.000 0.279 337 V C -0.774 175.097 176.094 -0.372 0.000 1.051 337 V CA -0.985 61.143 62.300 -0.286 0.000 0.912 337 V CB 1.528 33.258 31.823 -0.154 0.000 1.044 337 V HN 0.902 nan 8.190 nan 0.000 0.464 338 D N 3.869 124.108 120.400 -0.269 0.000 2.506 338 D HA -0.097 4.542 4.640 -0.001 0.000 0.234 338 D C 1.308 177.534 176.300 -0.123 0.000 1.143 338 D CA 0.019 53.920 54.000 -0.166 0.000 0.871 338 D CB 0.994 41.756 40.800 -0.063 0.000 1.190 338 D HN 0.774 nan 8.370 nan 0.000 0.459 339 Q N 1.159 120.914 119.800 -0.075 0.000 2.515 339 Q HA -0.162 4.178 4.340 -0.001 0.000 0.215 339 Q C 1.471 177.441 176.000 -0.049 0.000 0.983 339 Q CA 0.393 56.179 55.803 -0.030 0.000 0.905 339 Q CB -0.082 28.656 28.738 -0.000 0.000 0.961 339 Q HN 0.512 nan 8.270 nan 0.000 0.503 340 L N 1.068 122.223 121.223 -0.113 0.000 2.049 340 L HA -0.062 4.277 4.340 -0.001 0.000 0.203 340 L C 1.788 178.463 176.870 -0.326 0.000 1.074 340 L CA 2.062 56.758 54.840 -0.240 0.000 0.749 340 L CB -1.143 40.767 42.059 -0.249 0.000 0.907 340 L HN 0.245 nan 8.230 nan 0.000 0.439 341 T N 0.860 115.274 114.554 -0.233 0.000 2.897 341 T HA -0.149 4.200 4.350 -0.001 0.000 0.271 341 T C 2.011 176.627 174.700 -0.141 0.000 1.084 341 T CA 1.140 63.119 62.100 -0.202 0.000 1.123 341 T CB -0.106 68.647 68.868 -0.191 0.000 0.865 341 T HN 0.267 nan 8.240 nan 0.000 0.496 342 L N 0.188 121.376 121.223 -0.058 0.000 2.249 342 L HA 0.079 4.418 4.340 -0.001 0.000 0.207 342 L C 2.777 179.764 176.870 0.195 0.000 1.090 342 L CA 0.858 55.775 54.840 0.127 0.000 0.802 342 L CB -0.426 41.750 42.059 0.194 0.000 0.947 342 L HN 0.227 nan 8.230 nan 0.000 0.453 343 Q N -0.362 119.492 119.800 0.090 0.000 2.172 343 Q HA -0.169 4.171 4.340 -0.001 0.000 0.200 343 Q C 1.904 178.065 176.000 0.268 0.000 0.964 343 Q CA 1.311 57.205 55.803 0.151 0.000 0.855 343 Q CB 0.149 28.947 28.738 0.099 0.000 0.918 343 Q HN 0.628 nan 8.270 nan 0.000 0.444 344 H N -1.747 117.347 119.070 0.041 0.000 2.520 344 H HA 0.172 4.728 4.556 -0.001 0.000 0.279 344 H C 1.807 177.143 175.328 0.015 0.000 0.990 344 H CA 0.278 56.337 56.048 0.018 0.000 1.288 344 H CB 0.416 30.172 29.762 -0.009 0.000 1.446 344 H HN 0.315 nan 8.280 nan 0.000 0.538 345 A N 0.323 123.212 122.820 0.115 0.000 2.067 345 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 345 A C 1.895 179.586 177.584 0.179 0.000 1.158 345 A CA 0.840 52.871 52.037 -0.011 0.000 0.661 345 A CB -0.606 18.143 19.000 -0.418 0.000 0.801 345 A HN 0.515 nan 8.150 nan 0.000 0.452 346 C N -0.149 119.329 119.300 0.296 0.000 2.492 346 C HA 0.453 4.912 4.460 -0.001 0.000 0.317 346 C C 1.164 176.258 174.990 0.173 0.000 1.347 346 C CA 0.047 59.223 59.018 0.262 0.000 1.759 346 C CB -1.778 26.154 27.740 0.321 0.000 2.127 346 C HN 0.614 nan 8.230 nan 0.000 0.579 347 E N -1.673 118.603 120.200 0.127 0.000 2.617 347 E HA -0.038 4.311 4.350 -0.001 0.000 0.208 347 E C 1.717 178.330 176.600 0.022 0.000 0.888 347 E CA -0.100 56.341 56.400 0.068 0.000 1.485 347 E CB -0.041 29.688 29.700 0.049 0.000 1.482 347 E HN 0.431 nan 8.360 nan 0.000 0.813 348 Q N 0.867 120.691 119.800 0.040 0.000 2.163 348 Q HA -0.018 4.321 4.340 -0.001 0.000 0.198 348 Q C 2.054 178.071 176.000 0.028 0.000 0.954 348 Q CA 0.701 56.507 55.803 0.005 0.000 0.851 348 Q CB 0.282 29.042 28.738 0.036 0.000 0.928 348 Q HN 0.222 nan 8.270 nan 0.000 0.459 349 L N 1.284 122.580 121.223 0.122 0.000 2.291 349 L HA -0.069 4.270 4.340 -0.001 0.000 0.214 349 L C 1.927 178.910 176.870 0.189 0.000 1.120 349 L CA 1.403 56.384 54.840 0.235 0.000 0.799 349 L CB -0.207 41.957 42.059 0.176 0.000 0.925 349 L HN -0.060 nan 8.230 nan 0.000 0.446 350 K N -0.927 119.521 120.400 0.079 0.000 2.211 350 K HA -0.020 4.300 4.320 -0.001 0.000 0.203 350 K C 1.868 178.441 176.600 -0.044 0.000 1.050 350 K CA 1.195 57.510 56.287 0.046 0.000 0.945 350 K CB -0.546 31.976 32.500 0.037 0.000 0.732 350 K HN 0.315 nan 8.250 nan 0.000 0.451 351 T N 1.106 115.541 114.554 -0.198 0.000 2.848 351 T HA -0.149 4.200 4.350 -0.001 0.000 0.269 351 T C 0.433 174.859 174.700 -0.457 0.000 1.081 351 T CA 1.337 63.195 62.100 -0.405 0.000 1.125 351 T CB -0.171 68.291 68.868 -0.676 0.000 0.848 351 T HN 0.060 nan 8.240 nan 0.000 0.503 352 Y N 0.000 120.319 120.300 0.032 0.000 2.660 352 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 352 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 352 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 352 Y HN 0.000 nan 8.280 nan 0.000 0.758