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 3bxc_1_B DATA FIRST_RESID 5 DATA SEQUENCE ITENMHMKLY MEGTVNNHHF KCTSEGEGKP YEGTQTMRIK VVEGGPLPFA DATA SEQUENCE FDILATSFXX XSKTFINHTQ GIPDFFKQSF PEGFTWERVT TYEDGGVLTA DATA SEQUENCE TQDTSLQDGC LIYNVKIRGV NFPSNGPVMQ KKTLGWEAST EMLYPADGGL DATA SEQUENCE EGRSDMALKL VGGGHLICNL KTTYRSKKPA KNLKMPGVYY VDRRLERIKE DATA SEQUENCE ADKETYVEQH EVAVARYCDL P 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.189 176.117 0.119 0.000 1.063 5 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 5 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 6 T N 0.436 115.042 114.554 0.088 0.000 2.938 6 T HA 0.496 4.860 4.350 0.023 0.000 0.285 6 T C 0.923 175.723 174.700 0.167 0.000 1.028 6 T CA -0.405 61.759 62.100 0.107 0.000 1.005 6 T CB 2.594 71.488 68.868 0.044 0.000 1.157 6 T HN 0.529 nan 8.240 nan 0.000 0.550 7 E N 0.820 121.076 120.200 0.094 0.000 2.118 7 E HA -0.106 4.258 4.350 0.023 0.000 0.195 7 E C 0.076 176.746 176.600 0.117 0.000 0.992 7 E CA 1.291 57.756 56.400 0.109 0.000 0.804 7 E CB -0.013 29.705 29.700 0.030 0.000 0.741 7 E HN 0.601 nan 8.360 nan 0.000 0.458 8 N N 0.450 119.195 118.700 0.075 0.000 2.399 8 N HA 0.238 4.992 4.740 0.023 0.000 0.284 8 N C -0.884 174.638 175.510 0.020 0.000 1.025 8 N CA -0.292 52.787 53.050 0.048 0.000 0.885 8 N CB 1.553 40.052 38.487 0.019 0.000 1.339 8 N HN 0.057 nan 8.380 nan 0.000 0.487 9 M N 1.353 120.972 119.600 0.031 0.000 2.591 9 M HA 0.403 4.897 4.480 0.023 0.000 0.306 9 M C -0.454 175.831 176.300 -0.026 0.000 1.190 9 M CA -0.598 54.727 55.300 0.042 0.000 0.889 9 M CB 2.578 35.204 32.600 0.044 0.000 1.728 9 M HN 0.363 nan 8.290 nan 0.000 0.458 10 H N 2.140 121.279 119.070 0.115 0.000 2.615 10 H HA 0.793 5.363 4.556 0.023 0.000 0.346 10 H C -0.650 174.701 175.328 0.038 0.000 1.200 10 H CA -0.473 55.617 56.048 0.071 0.000 1.264 10 H CB 2.212 31.988 29.762 0.024 0.000 1.699 10 H HN 0.621 nan 8.280 nan 0.000 0.567 11 M N 0.150 119.812 119.600 0.104 0.000 2.414 11 M HA 0.508 5.002 4.480 0.023 0.000 0.287 11 M C -1.944 174.295 176.300 -0.100 0.000 1.181 11 M CA -0.936 54.306 55.300 -0.096 0.000 0.933 11 M CB 2.998 35.480 32.600 -0.197 0.000 1.732 11 M HN 0.275 nan 8.290 nan 0.000 0.486 12 K N 2.332 122.632 120.400 -0.166 0.000 2.324 12 K HA 0.840 5.174 4.320 0.023 0.000 0.253 12 K C -1.594 174.961 176.600 -0.075 0.000 0.932 12 K CA -0.712 55.520 56.287 -0.091 0.000 0.799 12 K CB 3.448 35.908 32.500 -0.067 0.000 1.154 12 K HN 0.762 nan 8.250 nan 0.000 0.425 13 L N 1.664 122.906 121.223 0.032 0.000 2.301 13 L HA 0.613 4.967 4.340 0.023 0.000 0.264 13 L C -1.794 175.174 176.870 0.164 0.000 1.016 13 L CA -0.803 54.155 54.840 0.197 0.000 0.821 13 L CB 1.503 43.789 42.059 0.379 0.000 1.346 13 L HN 0.623 nan 8.230 nan 0.000 0.429 14 Y N 3.879 124.272 120.300 0.155 0.000 2.301 14 Y HA 0.486 5.050 4.550 0.023 0.000 0.325 14 Y C -0.855 175.078 175.900 0.055 0.000 1.103 14 Y CA -0.702 57.458 58.100 0.100 0.000 1.182 14 Y CB 1.763 40.259 38.460 0.060 0.000 1.139 14 Y HN 0.566 nan 8.280 nan 0.000 0.443 15 M N 4.445 124.232 119.600 0.312 0.000 2.535 15 M HA 0.610 5.104 4.480 0.023 0.000 0.314 15 M C -1.589 174.728 176.300 0.028 0.000 1.153 15 M CA -0.355 55.013 55.300 0.112 0.000 0.924 15 M CB 2.492 35.135 32.600 0.072 0.000 1.710 15 M HN 0.756 nan 8.290 nan 0.000 0.451 16 E N 2.780 122.878 120.200 -0.170 0.000 2.363 16 E HA 0.709 5.073 4.350 0.023 0.000 0.281 16 E C -1.540 174.697 176.600 -0.604 0.000 0.953 16 E CA -0.542 55.618 56.400 -0.398 0.000 0.778 16 E CB 2.375 31.945 29.700 -0.215 0.000 1.220 16 E HN 0.960 nan 8.360 nan 0.000 0.431 17 G N 0.970 109.136 108.800 -1.057 0.000 2.335 17 G HA2 0.353 4.327 3.960 0.023 0.000 0.291 17 G HA3 0.353 4.327 3.960 0.023 0.000 0.291 17 G C -1.401 173.105 174.900 -0.657 0.000 1.261 17 G CA -0.348 44.325 45.100 -0.712 0.000 0.871 17 G HN 0.414 nan 8.290 nan 0.000 0.491 18 T N 0.080 114.538 114.554 -0.159 0.000 2.879 18 T HA 0.575 4.939 4.350 0.023 0.000 0.290 18 T C -0.994 173.806 174.700 0.167 0.000 0.993 18 T CA -0.246 61.910 62.100 0.093 0.000 0.975 18 T CB 1.676 70.594 68.868 0.083 0.000 0.981 18 T HN 0.671 nan 8.240 nan 0.000 0.439 19 V N 5.060 125.103 119.914 0.215 0.000 2.350 19 V HA 0.373 4.507 4.120 0.023 0.000 0.285 19 V C -0.042 176.071 176.094 0.032 0.000 1.014 19 V CA -0.933 61.310 62.300 -0.095 0.000 0.831 19 V CB 1.033 32.352 31.823 -0.839 0.000 1.000 19 V HN 1.012 nan 8.190 nan 0.000 0.433 20 N N 4.745 123.492 118.700 0.078 0.000 2.727 20 N HA -0.196 4.558 4.740 0.023 0.000 0.251 20 N C 0.610 176.218 175.510 0.163 0.000 1.040 20 N CA 0.935 54.062 53.050 0.128 0.000 0.712 20 N CB -1.163 37.397 38.487 0.122 0.000 0.912 20 N HN 0.818 nan 8.380 nan 0.000 0.545 21 N N -0.933 117.856 118.700 0.147 0.000 2.714 21 N HA -0.278 4.476 4.740 0.023 0.000 0.250 21 N C -1.091 174.527 175.510 0.180 0.000 1.117 21 N CA 1.042 54.174 53.050 0.137 0.000 0.719 21 N CB -0.873 37.672 38.487 0.097 0.000 1.081 21 N HN 0.647 nan 8.380 nan 0.000 0.557 22 H N 0.753 119.939 119.070 0.194 0.000 2.718 22 H HA 0.124 4.694 4.556 0.023 0.000 0.295 22 H C -0.240 175.317 175.328 0.382 0.000 1.051 22 H CA -0.275 55.935 56.048 0.270 0.000 1.260 22 H CB 0.324 30.265 29.762 0.299 0.000 1.403 22 H HN 0.214 nan 8.280 nan 0.000 0.488 23 H N 5.968 125.159 119.070 0.201 0.000 2.707 23 H HA 0.146 4.717 4.556 0.024 0.000 0.359 23 H C -0.772 174.796 175.328 0.400 0.000 1.113 23 H CA 0.404 56.569 56.048 0.195 0.000 1.422 23 H CB 0.411 30.193 29.762 0.034 0.000 1.443 23 H HN 0.547 nan 8.280 nan 0.000 0.591 24 F N 0.923 120.703 119.950 -0.283 0.000 2.741 24 F HA 0.620 5.161 4.527 0.022 0.000 0.313 24 F C -1.930 173.802 175.800 -0.115 0.000 1.153 24 F CA -1.138 56.852 58.000 -0.015 0.000 0.931 24 F CB 1.373 40.463 39.000 0.150 0.000 1.335 24 F HN 0.327 nan 8.300 nan 0.000 0.460 25 K N 1.001 121.548 120.400 0.246 0.000 2.532 25 K HA 0.758 5.092 4.320 0.023 0.000 0.265 25 K C -1.995 174.812 176.600 0.344 0.000 0.948 25 K CA -0.663 55.726 56.287 0.170 0.000 0.842 25 K CB 2.479 35.071 32.500 0.155 0.000 1.392 25 K HN 0.893 nan 8.250 nan 0.000 0.436 26 C N 0.427 119.927 119.300 0.334 0.000 3.171 26 C HA 0.725 5.199 4.460 0.023 0.000 0.308 26 C C -0.312 174.848 174.990 0.283 0.000 1.334 26 C CA -0.679 58.558 59.018 0.366 0.000 1.473 26 C CB 1.933 30.011 27.740 0.565 0.000 1.866 26 C HN 0.970 nan 8.230 nan 0.000 0.465 27 T N -0.815 113.867 114.554 0.213 0.000 2.883 27 T HA 0.943 5.307 4.350 0.023 0.000 0.296 27 T C -0.687 174.096 174.700 0.138 0.000 1.117 27 T CA -0.274 61.882 62.100 0.092 0.000 1.006 27 T CB 1.762 70.589 68.868 -0.068 0.000 1.191 27 T HN 1.549 nan 8.240 nan 0.000 0.508 28 S N -0.178 115.581 115.700 0.098 0.000 2.611 28 S HA 0.726 5.210 4.470 0.023 0.000 0.268 28 S C -1.906 172.719 174.600 0.042 0.000 1.156 28 S CA -1.029 57.217 58.200 0.076 0.000 0.817 28 S CB 1.917 65.185 63.200 0.114 0.000 1.122 28 S HN 0.958 nan 8.310 nan 0.000 0.466 29 E N -0.416 119.801 120.200 0.027 0.000 2.383 29 E HA 0.721 5.085 4.350 0.023 0.000 0.275 29 E C -0.450 176.167 176.600 0.029 0.000 0.918 29 E CA -1.352 55.064 56.400 0.026 0.000 0.764 29 E CB 2.268 31.984 29.700 0.027 0.000 1.252 29 E HN 1.082 nan 8.360 nan 0.000 0.449 30 G N 1.009 109.833 108.800 0.040 0.000 2.506 30 G HA2 0.467 4.441 3.960 0.023 0.000 0.292 30 G HA3 0.467 4.441 3.960 0.023 0.000 0.292 30 G C -1.707 173.201 174.900 0.012 0.000 1.425 30 G CA -0.668 44.439 45.100 0.013 0.000 0.788 30 G HN 0.470 nan 8.290 nan 0.000 0.490 31 E N -0.720 119.437 120.200 -0.073 0.000 2.413 31 E HA 0.792 5.156 4.350 0.023 0.000 0.277 31 E C -0.345 176.170 176.600 -0.141 0.000 0.958 31 E CA -0.516 55.785 56.400 -0.165 0.000 0.779 31 E CB 1.728 31.243 29.700 -0.309 0.000 1.278 31 E HN 1.764 nan 8.360 nan 0.000 0.456 32 G N 0.462 109.266 108.800 0.007 0.000 2.548 32 G HA2 0.479 4.453 3.960 0.023 0.000 0.301 32 G HA3 0.479 4.453 3.960 0.023 0.000 0.301 32 G C -1.597 173.521 174.900 0.364 0.000 1.349 32 G CA -0.944 44.230 45.100 0.123 0.000 0.792 32 G HN 0.286 nan 8.290 nan 0.000 0.481 33 K N 1.426 122.031 120.400 0.342 0.000 2.419 33 K HA 0.369 4.703 4.320 0.023 0.000 0.244 33 K C -1.871 174.881 176.600 0.253 0.000 1.045 33 K CA -1.792 54.652 56.287 0.261 0.000 1.004 33 K CB 2.551 35.161 32.500 0.183 0.000 1.376 33 K HN 0.058 nan 8.250 nan 0.000 0.460 34 P HA -0.200 nan 4.420 nan 0.000 0.217 34 P C 0.204 177.360 177.300 -0.240 0.000 1.148 34 P CA 1.397 64.282 63.100 -0.359 0.000 0.834 34 P CB 0.111 31.411 31.700 -0.667 0.000 0.783 35 Y N -1.185 119.127 120.300 0.021 0.000 2.478 35 Y HA 0.108 4.673 4.550 0.025 0.000 0.261 35 Y C 1.777 177.716 175.900 0.065 0.000 1.127 35 Y CA 0.491 58.617 58.100 0.043 0.000 1.288 35 Y CB -0.265 38.210 38.460 0.025 0.000 1.084 35 Y HN 0.033 nan 8.280 nan 0.000 0.530 36 E N -0.749 119.570 120.200 0.199 0.000 2.481 36 E HA 0.196 4.560 4.350 0.023 0.000 0.198 36 E C 1.459 178.136 176.600 0.127 0.000 1.027 36 E CA 0.378 56.867 56.400 0.148 0.000 0.900 36 E CB 0.437 30.220 29.700 0.138 0.000 0.993 36 E HN 0.424 nan 8.360 nan 0.000 0.482 37 G N 2.631 111.512 108.800 0.135 0.000 2.180 37 G HA2 -0.344 3.630 3.960 0.023 0.000 0.263 37 G HA3 -0.344 3.630 3.960 0.023 0.000 0.263 37 G C 0.545 175.510 174.900 0.108 0.000 0.989 37 G CA 1.050 46.227 45.100 0.127 0.000 0.692 37 G HN 0.397 nan 8.290 nan 0.000 0.526 38 T N -2.157 112.472 114.554 0.125 0.000 2.928 38 T HA 0.701 5.065 4.350 0.023 0.000 0.284 38 T C -0.354 174.322 174.700 -0.040 0.000 1.008 38 T CA 0.336 62.448 62.100 0.020 0.000 1.057 38 T CB 2.030 70.975 68.868 0.127 0.000 1.018 38 T HN 1.389 nan 8.240 nan 0.000 0.493 39 Q N 0.207 119.824 119.800 -0.305 0.000 2.479 39 Q HA 0.574 4.928 4.340 0.023 0.000 0.276 39 Q C -1.806 174.014 176.000 -0.301 0.000 0.989 39 Q CA -1.055 54.526 55.803 -0.369 0.000 0.864 39 Q CB 1.463 29.802 28.738 -0.665 0.000 1.444 39 Q HN 0.612 nan 8.270 nan 0.000 0.388 40 T N 1.966 116.422 114.554 -0.162 0.000 2.893 40 T HA 0.707 5.071 4.350 0.023 0.000 0.293 40 T C -1.239 173.418 174.700 -0.072 0.000 1.027 40 T CA -0.598 61.481 62.100 -0.033 0.000 0.988 40 T CB 1.437 70.345 68.868 0.066 0.000 1.043 40 T HN 0.655 nan 8.240 nan 0.000 0.461 41 M N 2.628 122.194 119.600 -0.056 0.000 2.267 41 M HA 0.492 4.986 4.480 0.023 0.000 0.289 41 M C -1.403 174.828 176.300 -0.114 0.000 1.043 41 M CA -0.411 54.851 55.300 -0.063 0.000 0.928 41 M CB 1.571 34.145 32.600 -0.044 0.000 1.613 41 M HN 0.410 nan 8.290 nan 0.000 0.450 42 R N 5.072 125.515 120.500 -0.096 0.000 2.265 42 R HA 0.727 5.081 4.340 0.023 0.000 0.328 42 R C -1.178 175.001 176.300 -0.203 0.000 0.969 42 R CA -0.303 55.692 56.100 -0.176 0.000 0.832 42 R CB 0.898 31.193 30.300 -0.010 0.000 1.139 42 R HN 0.673 nan 8.270 nan 0.000 0.457 43 I N 2.462 122.788 120.570 -0.406 0.000 2.493 43 I HA 0.397 4.581 4.170 0.023 0.000 0.298 43 I C -0.235 175.754 176.117 -0.213 0.000 0.998 43 I CA -0.864 60.273 61.300 -0.272 0.000 1.137 43 I CB 1.909 39.651 38.000 -0.430 0.000 1.310 43 I HN 0.321 nan 8.210 nan 0.000 0.445 44 K N 4.229 124.641 120.400 0.021 0.000 2.371 44 K HA 0.573 4.907 4.320 0.023 0.000 0.251 44 K C -1.296 175.405 176.600 0.167 0.000 0.934 44 K CA -0.879 55.472 56.287 0.106 0.000 0.798 44 K CB 2.782 35.373 32.500 0.151 0.000 1.204 44 K HN 0.217 nan 8.250 nan 0.000 0.427 45 V N 3.534 123.546 119.914 0.163 0.000 2.356 45 V HA -0.007 4.127 4.120 0.023 0.000 0.258 45 V C 1.036 177.235 176.094 0.174 0.000 1.065 45 V CA -0.219 62.207 62.300 0.210 0.000 0.935 45 V CB 0.600 32.524 31.823 0.170 0.000 1.061 45 V HN 0.741 nan 8.190 nan 0.000 0.484 46 V N 1.225 121.251 119.914 0.187 0.000 3.649 46 V HA 0.421 4.555 4.120 0.023 0.000 0.275 46 V C 0.518 176.709 176.094 0.162 0.000 1.281 46 V CA 0.597 62.988 62.300 0.151 0.000 1.143 46 V CB -0.496 31.408 31.823 0.135 0.000 0.892 46 V HN 0.829 nan 8.190 nan 0.000 0.441 47 E N -0.875 119.447 120.200 0.205 0.000 2.378 47 E HA 0.504 4.868 4.350 0.023 0.000 0.283 47 E C 0.403 177.171 176.600 0.281 0.000 0.979 47 E CA -0.105 56.428 56.400 0.221 0.000 0.795 47 E CB 1.765 31.610 29.700 0.243 0.000 1.221 47 E HN 0.292 nan 8.360 nan 0.000 0.428 48 G N 1.685 110.646 108.800 0.268 0.000 2.217 48 G HA2 -0.234 3.740 3.960 0.023 0.000 0.246 48 G HA3 -0.234 3.740 3.960 0.023 0.000 0.246 48 G C 0.471 175.516 174.900 0.242 0.000 0.990 48 G CA -0.118 45.187 45.100 0.342 0.000 0.627 48 G HN 0.722 nan 8.290 nan 0.000 0.522 49 G N 0.785 109.679 108.800 0.157 0.000 2.467 49 G HA2 0.606 4.580 3.960 0.023 0.000 0.257 49 G HA3 0.606 4.580 3.960 0.023 0.000 0.257 49 G C -1.586 173.346 174.900 0.053 0.000 1.227 49 G CA -0.320 44.822 45.100 0.070 0.000 0.835 49 G HN 0.309 nan 8.290 nan 0.000 0.556 50 P HA 0.314 nan 4.420 nan 0.000 0.279 50 P C -0.075 177.131 177.300 -0.156 0.000 1.239 50 P CA -0.612 62.450 63.100 -0.064 0.000 0.789 50 P CB 1.059 32.719 31.700 -0.067 0.000 0.933 51 L N 4.416 125.460 121.223 -0.299 0.000 2.416 51 L HA 0.154 4.508 4.340 0.023 0.000 0.272 51 L C -1.301 175.214 176.870 -0.592 0.000 1.161 51 L CA -1.421 53.041 54.840 -0.630 0.000 0.845 51 L CB 0.262 41.673 42.059 -1.080 0.000 1.119 51 L HN 0.309 nan 8.230 nan 0.000 0.464 52 P HA -0.002 nan 4.420 nan 0.000 0.245 52 P C -0.658 176.516 177.300 -0.209 0.000 1.212 52 P CA 0.582 63.479 63.100 -0.339 0.000 0.774 52 P CB -0.081 31.438 31.700 -0.302 0.000 0.999 53 F N -2.492 117.309 119.950 -0.248 0.000 2.588 53 F HA 0.820 5.362 4.527 0.026 0.000 0.314 53 F C -0.250 175.436 175.800 -0.189 0.000 1.069 53 F CA -2.795 55.061 58.000 -0.240 0.000 0.931 53 F CB 0.434 39.228 39.000 -0.343 0.000 1.260 53 F HN -0.269 nan 8.300 nan 0.000 0.465 54 A N 2.096 124.968 122.820 0.086 0.000 2.567 54 A HA 0.104 4.438 4.320 0.023 0.000 0.240 54 A C 0.465 178.147 177.584 0.164 0.000 1.053 54 A CA -0.079 51.992 52.037 0.056 0.000 0.755 54 A CB -0.557 18.453 19.000 0.017 0.000 0.978 54 A HN 1.005 nan 8.150 nan 0.000 0.507 55 F N 1.307 121.235 119.950 -0.036 0.000 2.502 55 F HA -0.094 4.448 4.527 0.026 0.000 0.298 55 F C 1.508 177.407 175.800 0.165 0.000 1.111 55 F CA 1.682 59.696 58.000 0.023 0.000 1.445 55 F CB 0.170 39.138 39.000 -0.054 0.000 1.081 55 F HN 0.714 nan 8.300 nan 0.000 0.558 56 D N 1.106 121.676 120.400 0.283 0.000 2.182 56 D HA -0.205 4.449 4.640 0.023 0.000 0.201 56 D C 2.335 178.946 176.300 0.518 0.000 0.986 56 D CA 1.803 56.012 54.000 0.349 0.000 0.847 56 D CB -0.397 40.417 40.800 0.023 0.000 0.942 56 D HN 0.579 nan 8.370 nan 0.000 0.467 57 I N -1.790 118.974 120.570 0.323 0.000 2.916 57 I HA -0.134 4.050 4.170 0.023 0.000 0.267 57 I C 1.664 177.891 176.117 0.184 0.000 1.263 57 I CA 0.920 62.431 61.300 0.350 0.000 1.471 57 I CB -0.276 37.758 38.000 0.057 0.000 1.089 57 I HN -0.101 nan 8.210 nan 0.000 0.468 58 L N 0.752 121.993 121.223 0.030 0.000 2.554 58 L HA 0.327 4.681 4.340 0.023 0.000 0.225 58 L C 2.880 179.838 176.870 0.147 0.000 1.104 58 L CA 0.439 55.253 54.840 -0.043 0.000 0.866 58 L CB -0.552 41.358 42.059 -0.249 0.000 1.047 58 L HN 0.236 nan 8.230 nan 0.000 0.468 59 A N 1.532 124.509 122.820 0.263 0.000 1.882 59 A HA -0.349 3.985 4.320 0.023 0.000 0.220 59 A C 2.438 180.172 177.584 0.251 0.000 1.253 59 A CA 3.096 55.358 52.037 0.375 0.000 0.664 59 A CB -1.359 17.890 19.000 0.414 0.000 0.838 59 A HN 0.507 nan 8.150 nan 0.000 0.460 60 T N -3.163 111.404 114.554 0.022 0.000 3.025 60 T HA -0.040 4.324 4.350 0.023 0.000 0.270 60 T C 1.567 176.243 174.700 -0.039 0.000 1.126 60 T CA 1.752 63.789 62.100 -0.104 0.000 1.105 60 T CB -0.410 68.286 68.868 -0.286 0.000 0.884 60 T HN 0.280 nan 8.240 nan 0.000 0.522 61 S N 0.148 115.877 115.700 0.048 0.000 2.558 61 S HA 0.357 4.841 4.470 0.023 0.000 0.217 61 S C 0.197 174.813 174.600 0.027 0.000 0.975 61 S CA -0.373 57.895 58.200 0.114 0.000 0.912 61 S CB -0.235 62.962 63.200 -0.005 0.000 0.776 61 S HN 0.521 nan 8.310 nan 0.000 0.526 67 K N 0.735 121.179 120.400 0.072 0.000 2.362 67 K HA 0.020 4.354 4.320 0.023 0.000 0.200 67 K C 1.632 178.097 176.600 -0.225 0.000 1.046 67 K CA 1.339 57.391 56.287 -0.391 0.000 0.952 67 K CB -0.713 31.078 32.500 -1.183 0.000 0.753 67 K HN 0.622 nan 8.250 nan 0.000 0.466 68 T N 0.275 114.964 114.554 0.225 0.000 2.995 68 T HA -0.008 4.356 4.350 0.023 0.000 0.269 68 T C 0.599 175.240 174.700 -0.098 0.000 1.091 68 T CA 0.540 62.743 62.100 0.172 0.000 1.128 68 T CB -0.170 68.855 68.868 0.261 0.000 0.891 68 T HN 0.033 nan 8.240 nan 0.000 0.492 69 F N 1.878 121.859 119.950 0.051 0.000 2.640 69 F HA 0.472 5.012 4.527 0.022 0.000 0.331 69 F C 0.039 175.835 175.800 -0.006 0.000 1.200 69 F CA -0.961 57.046 58.000 0.012 0.000 1.278 69 F CB -0.424 38.589 39.000 0.022 0.000 1.571 69 F HN 0.022 nan 8.300 nan 0.000 0.576 70 I N 0.941 121.582 120.570 0.118 0.000 2.447 70 I HA 0.184 4.368 4.170 0.023 0.000 0.287 70 I C -0.106 176.105 176.117 0.158 0.000 1.023 70 I CA -1.050 60.322 61.300 0.120 0.000 1.083 70 I CB 1.447 39.537 38.000 0.150 0.000 1.245 70 I HN 0.048 nan 8.210 nan 0.000 0.434 71 N N 5.329 124.078 118.700 0.082 0.000 2.416 71 N HA -0.025 4.729 4.740 0.023 0.000 0.271 71 N C -0.517 175.012 175.510 0.031 0.000 1.245 71 N CA 0.314 53.417 53.050 0.088 0.000 0.940 71 N CB 0.063 38.592 38.487 0.071 0.000 1.175 71 N HN 0.396 nan 8.380 nan 0.000 0.483 72 H N 1.556 120.635 119.070 0.014 0.000 2.788 72 H HA 0.174 4.743 4.556 0.021 0.000 0.254 72 H C 0.620 175.944 175.328 -0.007 0.000 1.541 72 H CA -0.344 55.687 56.048 -0.028 0.000 1.295 72 H CB 0.002 29.724 29.762 -0.066 0.000 1.592 72 H HN 0.485 nan 8.280 nan 0.000 0.545 73 T N -1.030 113.550 114.554 0.043 0.000 2.885 73 T HA -0.021 4.343 4.350 0.023 0.000 0.356 73 T C 0.828 175.545 174.700 0.028 0.000 1.137 73 T CA -0.860 61.268 62.100 0.046 0.000 1.014 73 T CB 0.375 69.264 68.868 0.034 0.000 1.410 73 T HN 0.662 nan 8.240 nan 0.000 0.532 74 Q N -0.073 119.755 119.800 0.047 0.000 2.407 74 Q HA -0.201 4.153 4.340 0.023 0.000 0.277 74 Q C 0.955 177.007 176.000 0.086 0.000 1.161 74 Q CA 0.427 56.275 55.803 0.075 0.000 0.924 74 Q CB -2.145 26.655 28.738 0.102 0.000 1.318 74 Q HN 1.328 nan 8.270 nan 0.000 0.513 75 G N 0.715 109.555 108.800 0.066 0.000 2.451 75 G HA2 -0.287 3.687 3.960 0.023 0.000 0.296 75 G HA3 -0.287 3.687 3.960 0.023 0.000 0.296 75 G C 0.251 175.188 174.900 0.062 0.000 0.922 75 G CA 0.752 45.890 45.100 0.062 0.000 1.074 75 G HN 0.575 nan 8.290 nan 0.000 0.509 76 I N 0.598 121.167 120.570 -0.002 0.000 2.556 76 I HA 0.147 4.331 4.170 0.023 0.000 0.284 76 I C -1.660 174.400 176.117 -0.095 0.000 1.114 76 I CA -1.999 59.219 61.300 -0.137 0.000 1.418 76 I CB 0.846 38.555 38.000 -0.485 0.000 1.394 76 I HN -0.057 nan 8.210 nan 0.000 0.552 77 P HA -0.021 nan 4.420 nan 0.000 0.266 77 P C -0.651 176.515 177.300 -0.223 0.000 1.215 77 P CA -0.041 62.992 63.100 -0.111 0.000 0.763 77 P CB 0.299 31.962 31.700 -0.063 0.000 0.806 78 D N 3.236 123.458 120.400 -0.297 0.000 2.453 78 D HA 0.019 4.673 4.640 0.023 0.000 0.223 78 D C 0.680 176.747 176.300 -0.388 0.000 1.183 78 D CA -0.346 53.306 54.000 -0.580 0.000 0.933 78 D CB -0.125 40.357 40.800 -0.530 0.000 1.038 78 D HN 0.266 nan 8.370 nan 0.000 0.513 79 F N 3.317 122.892 119.950 -0.626 0.000 2.333 79 F HA -0.150 4.396 4.527 0.031 0.000 0.300 79 F C 0.858 176.170 175.800 -0.813 0.000 1.083 79 F CA 1.322 58.893 58.000 -0.714 0.000 1.395 79 F CB 0.025 38.488 39.000 -0.895 0.000 1.056 79 F HN 0.268 nan 8.300 nan 0.000 0.529 80 F N 0.347 120.137 119.950 -0.267 0.000 2.220 80 F HA 0.077 4.615 4.527 0.019 0.000 0.290 80 F C 2.204 177.946 175.800 -0.096 0.000 1.080 80 F CA 0.699 58.468 58.000 -0.385 0.000 1.318 80 F CB -0.633 38.148 39.000 -0.365 0.000 1.063 80 F HN -0.318 nan 8.300 nan 0.000 0.498 81 K N 0.249 120.712 120.400 0.104 0.000 2.211 81 K HA -0.144 4.189 4.320 0.023 0.000 0.203 81 K C 1.898 178.585 176.600 0.144 0.000 1.050 81 K CA 0.998 57.400 56.287 0.191 0.000 0.945 81 K CB -0.240 32.255 32.500 -0.007 0.000 0.732 81 K HN 0.393 nan 8.250 nan 0.000 0.451 82 Q N 0.082 119.840 119.800 -0.070 0.000 2.187 82 Q HA -0.003 4.351 4.340 0.023 0.000 0.199 82 Q C 1.742 177.646 176.000 -0.160 0.000 0.957 82 Q CA 0.811 56.547 55.803 -0.111 0.000 0.857 82 Q CB 0.242 28.858 28.738 -0.203 0.000 0.929 82 Q HN 0.155 nan 8.270 nan 0.000 0.453 83 S N 0.278 115.788 115.700 -0.317 0.000 2.537 83 S HA -0.030 4.454 4.470 0.023 0.000 0.240 83 S C 0.123 174.520 174.600 -0.339 0.000 0.981 83 S CA 0.524 58.487 58.200 -0.395 0.000 0.948 83 S CB -0.113 62.816 63.200 -0.451 0.000 0.759 83 S HN 0.160 nan 8.310 nan 0.000 0.531 84 F N 1.269 121.230 119.950 0.018 0.000 2.371 84 F HA 0.322 4.865 4.527 0.027 0.000 0.329 84 F C -1.501 174.302 175.800 0.006 0.000 1.107 84 F CA -2.301 55.717 58.000 0.030 0.000 1.137 84 F CB 0.604 39.632 39.000 0.046 0.000 1.214 84 F HN -0.103 nan 8.300 nan 0.000 0.536 85 P HA 0.043 nan 4.420 nan 0.000 0.251 85 P C 0.602 178.042 177.300 0.233 0.000 1.223 85 P CA 0.555 63.841 63.100 0.309 0.000 0.796 85 P CB 0.206 32.001 31.700 0.160 0.000 1.068 86 E N 0.330 120.576 120.200 0.078 0.000 2.118 86 E HA 0.086 4.450 4.350 0.023 0.000 0.195 86 E C 1.390 177.959 176.600 -0.052 0.000 0.992 86 E CA 1.318 57.721 56.400 0.006 0.000 0.804 86 E CB -0.772 28.908 29.700 -0.032 0.000 0.741 86 E HN 0.270 nan 8.360 nan 0.000 0.458 87 G N -0.352 108.300 108.800 -0.247 0.000 2.681 87 G HA2 -0.106 3.868 3.960 0.023 0.000 0.220 87 G HA3 -0.106 3.868 3.960 0.023 0.000 0.220 87 G C -0.401 174.355 174.900 -0.240 0.000 1.353 87 G CA -0.366 44.436 45.100 -0.496 0.000 0.872 87 G HN 0.398 nan 8.290 nan 0.000 0.557 88 F N -2.424 117.432 119.950 -0.155 0.000 2.711 88 F HA 0.875 5.415 4.527 0.022 0.000 0.313 88 F C 0.044 175.894 175.800 0.083 0.000 1.141 88 F CA -0.359 57.635 58.000 -0.009 0.000 0.941 88 F CB 1.344 40.396 39.000 0.086 0.000 1.349 88 F HN 1.237 nan 8.300 nan 0.000 0.464 89 T N -1.161 113.619 114.554 0.378 0.000 2.930 89 T HA 0.742 5.106 4.350 0.023 0.000 0.290 89 T C -1.322 173.651 174.700 0.455 0.000 1.052 89 T CA -0.617 61.609 62.100 0.210 0.000 1.017 89 T CB 2.127 71.029 68.868 0.057 0.000 1.137 89 T HN 1.159 nan 8.240 nan 0.000 0.511 90 W N 1.051 122.474 121.300 0.205 0.000 3.031 90 W HA 0.757 5.426 4.660 0.015 0.000 0.337 90 W C -1.053 175.432 176.519 -0.058 0.000 1.187 90 W CA -1.029 56.353 57.345 0.062 0.000 1.166 90 W CB 1.330 30.825 29.460 0.060 0.000 1.437 90 W HN 0.933 nan 8.180 nan 0.000 0.551 91 E N 2.287 122.647 120.200 0.266 0.000 2.340 91 E HA 0.652 5.016 4.350 0.023 0.000 0.273 91 E C -1.851 174.834 176.600 0.142 0.000 0.891 91 E CA -0.981 55.539 56.400 0.201 0.000 0.757 91 E CB 3.398 33.121 29.700 0.038 0.000 1.231 91 E HN 0.672 nan 8.360 nan 0.000 0.439 92 R N 1.614 122.211 120.500 0.161 0.000 2.584 92 R HA 0.498 4.852 4.340 0.023 0.000 0.276 92 R C -1.995 174.328 176.300 0.039 0.000 1.046 92 R CA -0.776 55.351 56.100 0.045 0.000 0.906 92 R CB 2.226 32.529 30.300 0.005 0.000 1.215 92 R HN 0.379 nan 8.270 nan 0.000 0.449 93 V N 3.951 123.860 119.914 -0.008 0.000 2.378 93 V HA 0.495 4.629 4.120 0.023 0.000 0.288 93 V C -1.057 175.023 176.094 -0.024 0.000 1.016 93 V CA -0.067 62.235 62.300 0.003 0.000 0.840 93 V CB 1.841 33.662 31.823 -0.004 0.000 0.994 93 V HN 0.865 nan 8.190 nan 0.000 0.431 94 T N 5.367 119.921 114.554 0.000 0.000 2.749 94 T HA 0.442 4.806 4.350 0.023 0.000 0.287 94 T C -0.086 174.586 174.700 -0.047 0.000 0.970 94 T CA -0.082 61.983 62.100 -0.059 0.000 0.980 94 T CB 0.971 69.815 68.868 -0.041 0.000 0.924 94 T HN 0.784 nan 8.240 nan 0.000 0.456 95 T N 4.173 118.644 114.554 -0.138 0.000 2.809 95 T HA 0.377 4.741 4.350 0.023 0.000 0.296 95 T C -0.629 173.972 174.700 -0.166 0.000 1.015 95 T CA -0.487 61.559 62.100 -0.089 0.000 0.954 95 T CB 0.081 68.912 68.868 -0.063 0.000 0.950 95 T HN 0.376 nan 8.240 nan 0.000 0.450 96 Y N 1.650 121.918 120.300 -0.054 0.000 2.319 96 Y HA 0.158 4.723 4.550 0.025 0.000 0.328 96 Y C 1.795 177.676 175.900 -0.032 0.000 1.133 96 Y CA -0.565 57.529 58.100 -0.010 0.000 1.265 96 Y CB 0.613 39.061 38.460 -0.020 0.000 1.218 96 Y HN 0.679 nan 8.280 nan 0.000 0.508 97 E N 1.002 121.272 120.200 0.117 0.000 2.472 97 E HA -0.168 4.196 4.350 0.023 0.000 0.200 97 E C 0.598 177.234 176.600 0.059 0.000 1.046 97 E CA 1.000 57.438 56.400 0.063 0.000 0.871 97 E CB 0.089 29.822 29.700 0.055 0.000 0.806 97 E HN 0.714 nan 8.360 nan 0.000 0.533 98 D N -1.386 119.063 120.400 0.083 0.000 2.349 98 D HA 0.045 4.699 4.640 0.023 0.000 0.214 98 D C 1.267 177.562 176.300 -0.007 0.000 1.063 98 D CA 0.741 54.766 54.000 0.042 0.000 0.847 98 D CB 0.729 41.563 40.800 0.057 0.000 0.933 98 D HN 0.163 nan 8.370 nan 0.000 0.513 99 G N -0.364 108.413 108.800 -0.039 0.000 3.033 99 G HA2 -0.100 3.874 3.960 0.023 0.000 0.196 99 G HA3 -0.100 3.874 3.960 0.023 0.000 0.196 99 G C 0.770 175.528 174.900 -0.237 0.000 1.078 99 G CA -0.119 44.921 45.100 -0.099 0.000 0.805 99 G HN 0.664 nan 8.290 nan 0.000 0.472 100 G N 0.273 108.779 108.800 -0.490 0.000 2.321 100 G HA2 0.494 4.468 3.960 0.023 0.000 0.237 100 G HA3 0.494 4.468 3.960 0.023 0.000 0.237 100 G C -0.245 174.220 174.900 -0.725 0.000 1.282 100 G CA 0.928 45.250 45.100 -1.298 0.000 0.886 100 G HN 1.170 nan 8.290 nan 0.000 0.528 101 V N 3.330 122.910 119.914 -0.557 0.000 2.638 101 V HA 0.480 4.614 4.120 0.023 0.000 0.306 101 V C -0.276 175.890 176.094 0.119 0.000 1.052 101 V CA -0.689 61.551 62.300 -0.099 0.000 0.885 101 V CB 1.829 33.620 31.823 -0.054 0.000 0.999 101 V HN 0.691 nan 8.190 nan 0.000 0.424 102 L N 5.133 126.496 121.223 0.234 0.000 2.377 102 L HA 0.653 5.007 4.340 0.023 0.000 0.270 102 L C 0.343 177.302 176.870 0.147 0.000 0.991 102 L CA 0.068 55.066 54.840 0.263 0.000 0.851 102 L CB 1.929 44.215 42.059 0.379 0.000 1.218 102 L HN 0.876 nan 8.230 nan 0.000 0.420 103 T N 1.961 116.578 114.554 0.104 0.000 2.882 103 T HA 0.862 5.226 4.350 0.023 0.000 0.287 103 T C -0.158 174.587 174.700 0.075 0.000 0.992 103 T CA -0.302 61.842 62.100 0.073 0.000 1.076 103 T CB 1.692 70.585 68.868 0.042 0.000 0.961 103 T HN 0.754 nan 8.240 nan 0.000 0.490 104 A N 2.768 125.648 122.820 0.099 0.000 2.398 104 A HA 0.772 5.106 4.320 0.023 0.000 0.301 104 A C 0.090 177.675 177.584 0.002 0.000 1.041 104 A CA -0.958 51.129 52.037 0.083 0.000 0.711 104 A CB 1.500 20.639 19.000 0.232 0.000 1.240 104 A HN 1.239 nan 8.150 nan 0.000 0.420 105 T N -0.074 114.379 114.554 -0.168 0.000 2.841 105 T HA 0.741 5.105 4.350 0.023 0.000 0.283 105 T C -0.703 173.689 174.700 -0.514 0.000 1.000 105 T CA -0.679 61.253 62.100 -0.280 0.000 0.977 105 T CB 1.778 70.548 68.868 -0.163 0.000 0.979 105 T HN 0.706 nan 8.240 nan 0.000 0.446 106 Q N 1.671 121.005 119.800 -0.777 0.000 2.359 106 Q HA 0.396 4.750 4.340 0.023 0.000 0.274 106 Q C -2.035 173.617 176.000 -0.581 0.000 1.074 106 Q CA -0.485 54.763 55.803 -0.925 0.000 0.810 106 Q CB 2.870 30.383 28.738 -2.043 0.000 1.342 106 Q HN 0.968 nan 8.270 nan 0.000 0.427 107 D N 0.637 120.818 120.400 -0.366 0.000 2.362 107 D HA 0.478 5.132 4.640 0.023 0.000 0.247 107 D C -1.397 174.804 176.300 -0.166 0.000 1.050 107 D CA -0.081 53.785 54.000 -0.224 0.000 0.839 107 D CB 1.555 42.276 40.800 -0.133 0.000 1.283 107 D HN 0.275 nan 8.370 nan 0.000 0.477 108 T N 2.394 116.807 114.554 -0.236 0.000 2.815 108 T HA 0.576 4.940 4.350 0.023 0.000 0.289 108 T C -0.863 173.780 174.700 -0.096 0.000 1.000 108 T CA -0.769 61.229 62.100 -0.171 0.000 0.958 108 T CB 1.115 69.609 68.868 -0.623 0.000 0.944 108 T HN 0.412 nan 8.240 nan 0.000 0.442 109 S N 2.635 118.394 115.700 0.098 0.000 2.599 109 S HA 0.814 5.298 4.470 0.023 0.000 0.294 109 S C -1.141 173.586 174.600 0.212 0.000 1.094 109 S CA -1.043 57.247 58.200 0.151 0.000 0.931 109 S CB 1.684 64.930 63.200 0.077 0.000 1.093 109 S HN 0.476 nan 8.310 nan 0.000 0.488 110 L N 1.468 122.824 121.223 0.221 0.000 2.296 110 L HA 0.666 5.020 4.340 0.023 0.000 0.286 110 L C -0.693 176.205 176.870 0.046 0.000 1.023 110 L CA -0.188 54.691 54.840 0.064 0.000 0.812 110 L CB 1.478 43.503 42.059 -0.057 0.000 1.223 110 L HN 0.912 nan 8.230 nan 0.000 0.421 111 Q N 3.510 123.319 119.800 0.015 0.000 2.616 111 Q HA 0.367 4.721 4.340 0.023 0.000 0.250 111 Q C -1.088 174.915 176.000 0.005 0.000 0.991 111 Q CA -0.103 55.710 55.803 0.018 0.000 0.707 111 Q CB 0.450 29.202 28.738 0.023 0.000 1.247 111 Q HN 0.639 nan 8.270 nan 0.000 0.491 112 D N 3.016 123.419 120.400 0.004 0.000 2.737 112 D HA -0.150 4.504 4.640 0.023 0.000 0.243 112 D C 0.529 176.827 176.300 -0.004 0.000 1.109 112 D CA 1.897 55.898 54.000 0.001 0.000 0.702 112 D CB -1.069 39.731 40.800 0.001 0.000 1.068 112 D HN 1.012 nan 8.370 nan 0.000 0.432 113 G N -0.691 108.101 108.800 -0.013 0.000 2.168 113 G HA2 -0.305 3.669 3.960 0.023 0.000 0.257 113 G HA3 -0.305 3.669 3.960 0.023 0.000 0.257 113 G C 0.480 175.381 174.900 0.001 0.000 0.997 113 G CA 0.456 45.548 45.100 -0.013 0.000 0.708 113 G HN 1.101 nan 8.290 nan 0.000 0.520 114 C N 0.964 120.257 119.300 -0.011 0.000 2.432 114 C HA 0.664 5.138 4.460 0.023 0.000 0.334 114 C C 0.596 175.567 174.990 -0.032 0.000 1.155 114 C CA -1.388 57.632 59.018 0.004 0.000 1.335 114 C CB 0.021 27.764 27.740 0.005 0.000 1.964 114 C HN 0.446 nan 8.230 nan 0.000 0.444 115 L N 6.779 127.971 121.223 -0.052 0.000 2.410 115 L HA 0.386 4.740 4.340 0.023 0.000 0.273 115 L C 0.039 176.777 176.870 -0.220 0.000 1.144 115 L CA 0.166 54.946 54.840 -0.099 0.000 0.863 115 L CB 0.290 42.306 42.059 -0.072 0.000 1.140 115 L HN 0.485 nan 8.230 nan 0.000 0.463 116 I N 3.845 124.359 120.570 -0.094 0.000 2.378 116 I HA 0.308 4.492 4.170 0.023 0.000 0.291 116 I C -0.420 175.764 176.117 0.113 0.000 0.992 116 I CA -0.513 60.760 61.300 -0.046 0.000 1.154 116 I CB 1.197 39.227 38.000 0.050 0.000 1.315 116 I HN 0.321 nan 8.210 nan 0.000 0.448 117 Y N 4.012 124.374 120.300 0.104 0.000 2.377 117 Y HA 0.389 4.955 4.550 0.026 0.000 0.339 117 Y C 0.420 176.366 175.900 0.077 0.000 1.011 117 Y CA -1.739 56.404 58.100 0.071 0.000 1.093 117 Y CB 1.420 39.950 38.460 0.115 0.000 1.201 117 Y HN 0.505 nan 8.280 nan 0.000 0.455 118 N N 1.954 120.740 118.700 0.144 0.000 2.531 118 N HA 0.591 5.345 4.740 0.023 0.000 0.268 118 N C -2.000 173.455 175.510 -0.092 0.000 1.023 118 N CA -0.246 52.828 53.050 0.040 0.000 0.896 118 N CB 0.966 39.433 38.487 -0.034 0.000 1.233 118 N HN 0.303 nan 8.380 nan 0.000 0.512 119 V N 2.564 122.433 119.914 -0.075 0.000 2.628 119 V HA 0.513 4.647 4.120 0.023 0.000 0.306 119 V C -0.295 175.702 176.094 -0.162 0.000 1.045 119 V CA -0.636 61.554 62.300 -0.183 0.000 0.905 119 V CB 1.841 33.561 31.823 -0.172 0.000 0.997 119 V HN 0.520 nan 8.190 nan 0.000 0.436 120 K N 4.320 124.608 120.400 -0.187 0.000 2.471 120 K HA 0.664 4.998 4.320 0.023 0.000 0.252 120 K C -1.554 174.970 176.600 -0.127 0.000 0.938 120 K CA -0.633 55.557 56.287 -0.161 0.000 0.796 120 K CB 2.282 34.694 32.500 -0.146 0.000 1.161 120 K HN 0.421 nan 8.250 nan 0.000 0.425 121 I N 2.238 122.735 120.570 -0.121 0.000 2.530 121 I HA 0.458 4.642 4.170 0.023 0.000 0.297 121 I C -0.473 175.627 176.117 -0.028 0.000 1.011 121 I CA -0.827 60.451 61.300 -0.036 0.000 1.107 121 I CB 1.825 39.862 38.000 0.062 0.000 1.285 121 I HN 0.592 nan 8.210 nan 0.000 0.436 122 R N 2.666 123.178 120.500 0.020 0.000 2.569 122 R HA 0.593 4.947 4.340 0.023 0.000 0.293 122 R C -0.823 175.526 176.300 0.082 0.000 1.186 122 R CA -0.279 55.843 56.100 0.036 0.000 0.956 122 R CB 1.578 31.890 30.300 0.019 0.000 1.196 122 R HN 0.887 nan 8.270 nan 0.000 0.444 123 G N 2.575 111.434 108.800 0.098 0.000 2.415 123 G HA2 0.571 4.545 3.960 0.023 0.000 0.327 123 G HA3 0.571 4.545 3.960 0.023 0.000 0.327 123 G C -0.954 174.086 174.900 0.232 0.000 1.182 123 G CA -0.426 44.805 45.100 0.219 0.000 0.924 123 G HN 0.512 nan 8.290 nan 0.000 0.470 124 V N 0.155 120.213 119.914 0.240 0.000 3.102 124 V HA 0.757 4.891 4.120 0.023 0.000 0.312 124 V C 0.512 176.659 176.094 0.088 0.000 1.135 124 V CA -0.857 61.537 62.300 0.157 0.000 1.022 124 V CB 1.639 33.506 31.823 0.075 0.000 1.056 124 V HN 0.992 nan 8.190 nan 0.000 0.436 125 N N -0.455 118.291 118.700 0.077 0.000 2.753 125 N HA -0.216 4.538 4.740 0.023 0.000 0.251 125 N C -0.728 174.753 175.510 -0.049 0.000 1.097 125 N CA 1.013 54.064 53.050 0.002 0.000 0.786 125 N CB -1.574 36.884 38.487 -0.049 0.000 1.137 125 N HN 0.755 nan 8.380 nan 0.000 0.566 126 F N 0.727 120.657 119.950 -0.034 0.000 2.495 126 F HA 0.278 4.819 4.527 0.024 0.000 0.365 126 F C -1.317 174.463 175.800 -0.034 0.000 1.090 126 F CA -1.319 56.643 58.000 -0.063 0.000 1.235 126 F CB 0.412 39.338 39.000 -0.122 0.000 1.119 126 F HN 0.002 nan 8.300 nan 0.000 0.562 127 P HA 0.043 nan 4.420 nan 0.000 0.271 127 P C 0.349 177.699 177.300 0.083 0.000 1.220 127 P CA -0.095 63.049 63.100 0.072 0.000 0.768 127 P CB 0.992 32.718 31.700 0.045 0.000 0.848 128 S N 1.994 117.733 115.700 0.066 0.000 2.447 128 S HA -0.157 4.327 4.470 0.023 0.000 0.233 128 S C 0.909 175.536 174.600 0.044 0.000 1.006 128 S CA 1.238 59.474 58.200 0.059 0.000 0.957 128 S CB -0.966 62.266 63.200 0.053 0.000 0.773 128 S HN 0.458 nan 8.310 nan 0.000 0.507 129 N N 1.159 119.881 118.700 0.037 0.000 2.236 129 N HA 0.314 5.068 4.740 0.023 0.000 0.196 129 N C 0.744 176.269 175.510 0.025 0.000 1.114 129 N CA 0.205 53.271 53.050 0.027 0.000 0.859 129 N CB 0.386 38.886 38.487 0.021 0.000 0.982 129 N HN 0.472 nan 8.380 nan 0.000 0.493 130 G N 1.403 110.224 108.800 0.035 0.000 2.606 130 G HA2 0.113 4.087 3.960 0.023 0.000 0.252 130 G HA3 0.113 4.087 3.960 0.023 0.000 0.252 130 G C -1.496 173.418 174.900 0.022 0.000 1.206 130 G CA -0.900 44.220 45.100 0.034 0.000 0.861 130 G HN -0.088 nan 8.290 nan 0.000 0.561 131 P HA -0.122 nan 4.420 nan 0.000 0.217 131 P C 1.986 179.277 177.300 -0.015 0.000 1.148 131 P CA 0.535 63.630 63.100 -0.008 0.000 0.828 131 P CB 0.119 31.809 31.700 -0.015 0.000 0.783 132 V N -1.190 118.721 119.914 -0.006 0.000 2.323 132 V HA -0.196 3.938 4.120 0.023 0.000 0.244 132 V C 2.280 178.361 176.094 -0.021 0.000 1.041 132 V CA 1.653 63.930 62.300 -0.038 0.000 1.025 132 V CB -0.934 30.840 31.823 -0.082 0.000 0.656 132 V HN 0.087 nan 8.190 nan 0.000 0.451 133 M N -0.839 118.765 119.600 0.007 0.000 2.388 133 M HA 0.013 4.507 4.480 0.023 0.000 0.265 133 M C 1.944 178.248 176.300 0.007 0.000 1.088 133 M CA 1.126 56.439 55.300 0.021 0.000 1.134 133 M CB -0.885 31.742 32.600 0.044 0.000 1.384 133 M HN 0.318 nan 8.290 nan 0.000 0.447 134 Q N 0.739 120.540 119.800 0.002 0.000 2.444 134 Q HA 0.067 4.421 4.340 0.023 0.000 0.206 134 Q C 0.000 175.987 176.000 -0.022 0.000 0.948 134 Q CA 0.100 55.898 55.803 -0.008 0.000 0.946 134 Q CB -0.022 28.713 28.738 -0.004 0.000 1.027 134 Q HN 0.449 nan 8.270 nan 0.000 0.513 135 K N 1.095 121.479 120.400 -0.027 0.000 3.419 135 K HA -0.144 4.190 4.320 0.023 0.000 0.272 135 K C -0.251 176.324 176.600 -0.041 0.000 0.973 135 K CA 0.321 56.585 56.287 -0.039 0.000 0.749 135 K CB -0.473 31.995 32.500 -0.053 0.000 1.403 135 K HN 0.053 nan 8.250 nan 0.000 0.456 136 K N 0.542 120.916 120.400 -0.042 0.000 2.699 136 K HA 0.053 4.387 4.320 0.023 0.000 0.210 136 K C 0.510 177.068 176.600 -0.070 0.000 1.076 136 K CA 0.197 56.455 56.287 -0.049 0.000 1.109 136 K CB 0.894 33.370 32.500 -0.039 0.000 0.862 136 K HN 0.511 nan 8.250 nan 0.000 0.470 137 T N -2.795 111.710 114.554 -0.081 0.000 2.942 137 T HA 0.637 5.001 4.350 0.023 0.000 0.289 137 T C 0.432 175.060 174.700 -0.121 0.000 1.044 137 T CA -0.778 61.248 62.100 -0.124 0.000 1.023 137 T CB 1.476 70.249 68.868 -0.157 0.000 1.123 137 T HN 0.088 nan 8.240 nan 0.000 0.512 138 L N 0.931 122.060 121.223 -0.157 0.000 3.483 138 L HA 0.540 4.894 4.340 0.023 0.000 0.327 138 L C 0.904 177.708 176.870 -0.111 0.000 1.318 138 L CA -0.248 54.524 54.840 -0.113 0.000 0.979 138 L CB 0.115 42.114 42.059 -0.100 0.000 1.404 138 L HN 1.330 nan 8.230 nan 0.000 0.615 139 G N -0.574 108.117 108.800 -0.182 0.000 2.707 139 G HA2 -0.200 3.774 3.960 0.023 0.000 0.686 139 G HA3 -0.200 3.774 3.960 0.023 0.000 0.686 139 G C -1.271 173.501 174.900 -0.213 0.000 1.315 139 G CA -0.892 44.118 45.100 -0.149 0.000 0.832 139 G HN 0.091 nan 8.290 nan 0.000 0.573 140 W N 0.766 122.123 121.300 0.095 0.000 2.449 140 W HA 0.611 5.287 4.660 0.027 0.000 0.331 140 W C 0.807 177.379 176.519 0.088 0.000 1.119 140 W CA -0.672 56.732 57.345 0.099 0.000 1.240 140 W CB 0.938 30.448 29.460 0.083 0.000 1.251 140 W HN 0.525 nan 8.180 nan 0.000 0.576 141 E N 1.236 121.645 120.200 0.349 0.000 2.392 141 E HA 0.309 4.673 4.350 0.023 0.000 0.256 141 E C 0.388 177.099 176.600 0.185 0.000 1.145 141 E CA -0.154 56.377 56.400 0.218 0.000 0.929 141 E CB 0.514 30.303 29.700 0.148 0.000 0.998 141 E HN 0.517 nan 8.360 nan 0.000 0.442 142 A N 1.421 124.308 122.820 0.112 0.000 2.521 142 A HA 0.239 4.573 4.320 0.023 0.000 0.237 142 A C 0.325 177.936 177.584 0.044 0.000 1.087 142 A CA 0.589 52.668 52.037 0.070 0.000 0.777 142 A CB 0.056 19.084 19.000 0.047 0.000 1.035 142 A HN 0.615 nan 8.150 nan 0.000 0.510 143 S N -1.024 114.680 115.700 0.008 0.000 2.596 143 S HA 0.752 5.236 4.470 0.023 0.000 0.270 143 S C -0.696 173.886 174.600 -0.029 0.000 1.155 143 S CA -0.467 57.721 58.200 -0.019 0.000 0.827 143 S CB 1.607 64.775 63.200 -0.053 0.000 1.130 143 S HN 0.883 nan 8.310 nan 0.000 0.467 144 T N 1.396 115.933 114.554 -0.030 0.000 2.824 144 T HA 0.571 4.935 4.350 0.023 0.000 0.282 144 T C -0.987 173.701 174.700 -0.020 0.000 0.993 144 T CA -0.469 61.621 62.100 -0.017 0.000 0.967 144 T CB 1.501 70.367 68.868 -0.004 0.000 0.960 144 T HN 0.723 nan 8.240 nan 0.000 0.441 145 E N 2.814 122.995 120.200 -0.032 0.000 2.202 145 E HA 0.591 4.955 4.350 0.023 0.000 0.272 145 E C -1.033 175.546 176.600 -0.035 0.000 0.951 145 E CA -0.790 55.578 56.400 -0.054 0.000 0.813 145 E CB 1.432 31.065 29.700 -0.111 0.000 1.151 145 E HN 0.528 nan 8.360 nan 0.000 0.398 146 M N 4.995 124.572 119.600 -0.039 0.000 2.181 146 M HA 0.337 4.831 4.480 0.023 0.000 0.323 146 M C -1.976 174.224 176.300 -0.166 0.000 1.004 146 M CA -0.733 54.500 55.300 -0.111 0.000 0.941 146 M CB 0.632 33.258 32.600 0.043 0.000 1.579 146 M HN 0.423 nan 8.290 nan 0.000 0.427 147 L N 6.617 127.590 121.223 -0.416 0.000 2.317 147 L HA 0.638 4.992 4.340 0.023 0.000 0.281 147 L C -1.096 175.665 176.870 -0.183 0.000 1.024 147 L CA -0.507 54.106 54.840 -0.379 0.000 0.810 147 L CB 1.485 43.139 42.059 -0.675 0.000 1.240 147 L HN 0.639 nan 8.230 nan 0.000 0.427 148 Y N 1.091 121.274 120.300 -0.195 0.000 2.534 148 Y HA 0.815 5.354 4.550 -0.018 0.000 0.345 148 Y C -3.019 172.826 175.900 -0.092 0.000 1.031 148 Y CA -3.532 54.498 58.100 -0.115 0.000 1.022 148 Y CB 0.840 39.244 38.460 -0.093 0.000 1.292 148 Y HN 0.330 nan 8.280 nan 0.000 0.459 149 P HA 0.514 nan 4.420 nan 0.000 0.271 149 P C -1.109 176.172 177.300 -0.032 0.000 1.218 149 P CA 0.072 63.129 63.100 -0.072 0.000 0.780 149 P CB 1.103 32.807 31.700 0.006 0.000 0.901 150 A N 2.217 124.981 122.820 -0.092 0.000 2.511 150 A HA 0.458 4.792 4.320 0.023 0.000 0.292 150 A C -0.710 176.854 177.584 -0.034 0.000 1.045 150 A CA -0.434 51.585 52.037 -0.030 0.000 0.870 150 A CB 0.402 19.388 19.000 -0.024 0.000 1.361 150 A HN 0.560 nan 8.150 nan 0.000 0.396 151 D N 1.615 122.016 120.400 0.001 0.000 2.873 151 D HA -0.169 4.485 4.640 0.023 0.000 0.228 151 D C 1.150 177.460 176.300 0.017 0.000 1.122 151 D CA 2.704 56.709 54.000 0.008 0.000 0.758 151 D CB -1.270 39.532 40.800 0.005 0.000 1.094 151 D HN 2.326 nan 8.370 nan 0.000 0.434 152 G N -1.328 107.484 108.800 0.021 0.000 2.175 152 G HA2 -0.156 3.818 3.960 0.023 0.000 0.265 152 G HA3 -0.156 3.818 3.960 0.023 0.000 0.265 152 G C 0.672 175.626 174.900 0.090 0.000 0.979 152 G CA 0.948 46.075 45.100 0.045 0.000 0.663 152 G HN 0.993 nan 8.290 nan 0.000 0.533 153 G N -1.511 107.307 108.800 0.030 0.000 3.251 153 G HA2 0.753 4.727 3.960 0.023 0.000 0.248 153 G HA3 0.753 4.727 3.960 0.023 0.000 0.248 153 G C -0.666 174.055 174.900 -0.298 0.000 1.320 153 G CA -1.009 44.077 45.100 -0.023 0.000 0.982 153 G HN 0.577 nan 8.290 nan 0.000 0.575 154 L N 0.169 121.072 121.223 -0.534 0.000 2.333 154 L HA 0.560 4.914 4.340 0.023 0.000 0.269 154 L C -0.429 176.249 176.870 -0.320 0.000 1.010 154 L CA -0.749 53.779 54.840 -0.520 0.000 0.818 154 L CB 2.158 43.750 42.059 -0.778 0.000 1.306 154 L HN 0.460 nan 8.230 nan 0.000 0.430 155 E N 0.791 120.658 120.200 -0.555 0.000 2.256 155 E HA 0.578 4.942 4.350 0.023 0.000 0.267 155 E C -0.655 175.701 176.600 -0.407 0.000 0.892 155 E CA -0.635 55.435 56.400 -0.550 0.000 0.775 155 E CB 2.788 31.998 29.700 -0.816 0.000 1.207 155 E HN 0.740 nan 8.360 nan 0.000 0.420 156 G N 1.538 110.267 108.800 -0.118 0.000 2.482 156 G HA2 0.608 4.582 3.960 0.023 0.000 0.317 156 G HA3 0.608 4.582 3.960 0.023 0.000 0.317 156 G C -0.664 174.238 174.900 0.003 0.000 1.241 156 G CA -0.528 44.573 45.100 0.002 0.000 0.967 156 G HN 0.135 nan 8.290 nan 0.000 0.482 157 R N 0.110 120.624 120.500 0.024 0.000 2.574 157 R HA 0.772 5.126 4.340 0.023 0.000 0.288 157 R C -1.210 175.076 176.300 -0.024 0.000 1.004 157 R CA -0.773 55.335 56.100 0.013 0.000 0.895 157 R CB 1.781 32.119 30.300 0.064 0.000 1.191 157 R HN 0.589 nan 8.270 nan 0.000 0.444 158 S N 0.967 116.633 115.700 -0.057 0.000 2.550 158 S HA 0.472 4.956 4.470 0.023 0.000 0.270 158 S C -1.826 172.724 174.600 -0.083 0.000 1.145 158 S CA -0.697 57.459 58.200 -0.073 0.000 0.852 158 S CB 1.464 64.597 63.200 -0.112 0.000 1.119 158 S HN 0.442 nan 8.310 nan 0.000 0.465 159 D N 2.590 122.950 120.400 -0.068 0.000 2.362 159 D HA 0.541 5.195 4.640 0.023 0.000 0.247 159 D C -0.756 175.513 176.300 -0.052 0.000 1.050 159 D CA -0.269 53.695 54.000 -0.061 0.000 0.839 159 D CB 1.773 42.551 40.800 -0.035 0.000 1.283 159 D HN 0.473 nan 8.370 nan 0.000 0.477 160 M N 0.867 120.447 119.600 -0.033 0.000 2.572 160 M HA 0.599 5.093 4.480 0.023 0.000 0.299 160 M C -0.943 175.507 176.300 0.250 0.000 1.205 160 M CA -0.886 54.451 55.300 0.062 0.000 0.876 160 M CB 2.676 35.202 32.600 -0.122 0.000 1.728 160 M HN 0.345 nan 8.290 nan 0.000 0.458 161 A N 2.277 125.304 122.820 0.346 0.000 2.319 161 A HA 0.745 5.079 4.320 0.023 0.000 0.310 161 A C -1.544 176.287 177.584 0.412 0.000 1.152 161 A CA -0.580 51.645 52.037 0.313 0.000 0.783 161 A CB 0.853 19.875 19.000 0.038 0.000 1.184 161 A HN 0.734 nan 8.150 nan 0.000 0.474 162 L N 2.891 124.227 121.223 0.188 0.000 2.257 162 L HA 0.377 4.731 4.340 0.023 0.000 0.290 162 L C 0.157 176.968 176.870 -0.099 0.000 1.044 162 L CA -0.126 54.532 54.840 -0.303 0.000 0.810 162 L CB 0.559 42.225 42.059 -0.655 0.000 1.193 162 L HN 0.644 nan 8.230 nan 0.000 0.425 163 K N 5.909 126.231 120.400 -0.130 0.000 2.451 163 K HA 0.235 4.569 4.320 0.023 0.000 0.280 163 K C -0.679 175.773 176.600 -0.247 0.000 1.020 163 K CA 0.058 56.184 56.287 -0.269 0.000 1.008 163 K CB 0.461 32.856 32.500 -0.175 0.000 0.917 163 K HN 0.578 nan 8.250 nan 0.000 0.478 164 L N 2.167 123.234 121.223 -0.260 0.000 2.352 164 L HA 0.297 4.651 4.340 0.023 0.000 0.269 164 L C 0.061 176.851 176.870 -0.134 0.000 1.034 164 L CA -1.333 53.411 54.840 -0.161 0.000 0.806 164 L CB 1.611 43.601 42.059 -0.116 0.000 1.244 164 L HN 0.304 nan 8.230 nan 0.000 0.447 165 V N 1.788 121.645 119.914 -0.095 0.000 2.485 165 V HA 0.224 4.358 4.120 0.023 0.000 0.287 165 V C 0.997 177.052 176.094 -0.064 0.000 1.022 165 V CA 1.551 63.807 62.300 -0.074 0.000 1.067 165 V CB 0.304 32.093 31.823 -0.056 0.000 0.967 165 V HN 1.109 nan 8.190 nan 0.000 0.479 166 G N 3.644 112.407 108.800 -0.062 0.000 2.179 166 G HA2 0.068 4.042 3.960 0.023 0.000 0.220 166 G HA3 0.068 4.042 3.960 0.023 0.000 0.220 166 G C 0.887 175.753 174.900 -0.055 0.000 0.990 166 G CA 0.294 45.365 45.100 -0.049 0.000 0.646 166 G HN 1.913 nan 8.290 nan 0.000 0.517 167 G N -1.069 107.680 108.800 -0.086 0.000 3.031 167 G HA2 0.310 4.284 3.960 0.023 0.000 0.198 167 G HA3 0.310 4.284 3.960 0.023 0.000 0.198 167 G C 1.636 176.441 174.900 -0.158 0.000 1.242 167 G CA 1.048 46.089 45.100 -0.098 0.000 0.878 167 G HN 1.963 nan 8.290 nan 0.000 0.493 168 G N -0.084 108.646 108.800 -0.117 0.000 2.527 168 G HA2 0.468 4.442 3.960 0.023 0.000 0.279 168 G HA3 0.468 4.442 3.960 0.023 0.000 0.279 168 G C -0.347 174.389 174.900 -0.273 0.000 1.374 168 G CA 0.478 45.522 45.100 -0.094 0.000 1.053 168 G HN 0.765 nan 8.290 nan 0.000 0.539 169 H N -2.213 116.863 119.070 0.009 0.000 2.768 169 H HA 0.498 5.068 4.556 0.023 0.000 0.371 169 H C -0.817 174.529 175.328 0.030 0.000 1.151 169 H CA -0.695 55.361 56.048 0.013 0.000 1.165 169 H CB 2.163 31.942 29.762 0.029 0.000 1.722 169 H HN 0.425 nan 8.280 nan 0.000 0.543 170 L N 3.629 124.947 121.223 0.157 0.000 2.296 170 L HA 0.446 4.800 4.340 0.023 0.000 0.286 170 L C -1.374 175.623 176.870 0.211 0.000 1.023 170 L CA -0.450 54.487 54.840 0.161 0.000 0.812 170 L CB 0.518 42.665 42.059 0.147 0.000 1.223 170 L HN 0.498 nan 8.230 nan 0.000 0.421 171 I N 4.724 125.399 120.570 0.175 0.000 2.437 171 I HA 0.430 4.614 4.170 0.023 0.000 0.298 171 I C 0.087 176.251 176.117 0.079 0.000 0.984 171 I CA -0.399 60.984 61.300 0.138 0.000 1.214 171 I CB 1.133 39.179 38.000 0.077 0.000 1.365 171 I HN 0.864 nan 8.210 nan 0.000 0.469 172 C N 4.330 123.633 119.300 0.004 0.000 2.889 172 C HA 0.631 5.105 4.460 0.023 0.000 0.307 172 C C -0.445 174.442 174.990 -0.172 0.000 1.251 172 C CA -0.858 58.024 59.018 -0.227 0.000 1.593 172 C CB 2.028 29.336 27.740 -0.720 0.000 2.104 172 C HN 0.890 nan 8.230 nan 0.000 0.476 173 N N 1.337 119.926 118.700 -0.185 0.000 2.342 173 N HA 0.618 5.372 4.740 0.023 0.000 0.293 173 N C -1.859 173.559 175.510 -0.153 0.000 1.026 173 N CA -0.284 52.686 53.050 -0.133 0.000 0.857 173 N CB 1.409 39.844 38.487 -0.086 0.000 1.256 173 N HN 0.704 nan 8.380 nan 0.000 0.484 174 L N 3.229 124.364 121.223 -0.146 0.000 2.287 174 L HA 0.432 4.786 4.340 0.023 0.000 0.287 174 L C 0.186 176.989 176.870 -0.112 0.000 1.022 174 L CA -0.267 54.483 54.840 -0.150 0.000 0.814 174 L CB 1.314 43.255 42.059 -0.196 0.000 1.217 174 L HN 0.355 nan 8.230 nan 0.000 0.420 175 K N 2.762 123.103 120.400 -0.099 0.000 2.367 175 K HA 0.607 4.941 4.320 0.023 0.000 0.263 175 K C -0.699 175.823 176.600 -0.129 0.000 1.000 175 K CA -0.463 55.774 56.287 -0.084 0.000 0.891 175 K CB 1.413 33.883 32.500 -0.050 0.000 1.117 175 K HN 0.532 nan 8.250 nan 0.000 0.443 176 T N 0.962 115.401 114.554 -0.192 0.000 2.940 176 T HA 0.407 4.771 4.350 0.023 0.000 0.288 176 T C -0.178 174.284 174.700 -0.396 0.000 1.033 176 T CA -0.636 61.251 62.100 -0.354 0.000 1.033 176 T CB 1.703 70.216 68.868 -0.592 0.000 1.079 176 T HN 0.313 nan 8.240 nan 0.000 0.496 177 T N 2.210 116.508 114.554 -0.425 0.000 2.841 177 T HA 0.508 4.872 4.350 0.023 0.000 0.285 177 T C -1.384 173.118 174.700 -0.331 0.000 0.991 177 T CA -0.544 61.367 62.100 -0.314 0.000 0.966 177 T CB 0.402 69.194 68.868 -0.128 0.000 0.962 177 T HN 0.451 nan 8.240 nan 0.000 0.438 178 Y N 1.958 122.254 120.300 -0.006 0.000 2.335 178 Y HA 0.640 5.206 4.550 0.027 0.000 0.338 178 Y C 0.698 176.670 175.900 0.119 0.000 0.977 178 Y CA -1.161 57.008 58.100 0.115 0.000 1.114 178 Y CB 1.326 39.807 38.460 0.035 0.000 1.182 178 Y HN 0.325 nan 8.280 nan 0.000 0.463 179 R N 1.373 122.129 120.500 0.427 0.000 2.513 179 R HA 0.498 4.852 4.340 0.023 0.000 0.301 179 R C -0.641 175.903 176.300 0.406 0.000 0.968 179 R CA -0.797 55.525 56.100 0.370 0.000 0.872 179 R CB 2.141 32.562 30.300 0.201 0.000 1.177 179 R HN 0.597 nan 8.270 nan 0.000 0.444 180 S N 1.037 116.920 115.700 0.305 0.000 2.584 180 S HA 0.136 4.620 4.470 0.023 0.000 0.273 180 S C 0.679 175.288 174.600 0.016 0.000 1.311 180 S CA -0.419 57.779 58.200 -0.005 0.000 1.034 180 S CB 0.685 63.662 63.200 -0.372 0.000 0.939 180 S HN 0.560 nan 8.310 nan 0.000 0.513 181 K N 1.639 122.027 120.400 -0.020 0.000 2.404 181 K HA 0.135 4.469 4.320 0.023 0.000 0.194 181 K C 0.430 177.005 176.600 -0.043 0.000 1.023 181 K CA 0.107 56.383 56.287 -0.019 0.000 1.094 181 K CB 0.216 32.702 32.500 -0.022 0.000 0.841 181 K HN 0.405 nan 8.250 nan 0.000 0.523 182 K N 2.304 122.654 120.400 -0.084 0.000 2.174 182 K HA 0.199 4.533 4.320 0.023 0.000 0.275 182 K C -2.626 173.934 176.600 -0.066 0.000 1.015 182 K CA -2.137 54.101 56.287 -0.083 0.000 0.933 182 K CB 0.878 33.300 32.500 -0.130 0.000 1.025 182 K HN -0.263 nan 8.250 nan 0.000 0.463 183 P HA -0.021 nan 4.420 nan 0.000 0.268 183 P C -0.251 177.029 177.300 -0.033 0.000 1.205 183 P CA 0.085 63.168 63.100 -0.028 0.000 0.771 183 P CB 0.873 32.561 31.700 -0.020 0.000 0.858 184 A N 4.539 127.349 122.820 -0.017 0.000 1.917 184 A HA -0.279 4.055 4.320 0.023 0.000 0.219 184 A C 1.795 179.369 177.584 -0.017 0.000 1.182 184 A CA 2.173 54.204 52.037 -0.010 0.000 0.633 184 A CB -1.097 17.907 19.000 0.006 0.000 0.819 184 A HN 0.714 nan 8.150 nan 0.000 0.448 185 K N -0.913 119.478 120.400 -0.015 0.000 2.280 185 K HA -0.107 4.227 4.320 0.023 0.000 0.202 185 K C 0.953 177.540 176.600 -0.021 0.000 1.047 185 K CA 1.496 57.774 56.287 -0.014 0.000 0.942 185 K CB -0.366 32.129 32.500 -0.010 0.000 0.739 185 K HN 0.316 nan 8.250 nan 0.000 0.457 186 N N 0.632 119.313 118.700 -0.032 0.000 2.463 186 N HA 0.089 4.843 4.740 0.023 0.000 0.181 186 N C -0.219 175.257 175.510 -0.056 0.000 1.078 186 N CA 0.492 53.518 53.050 -0.040 0.000 0.902 186 N CB 0.155 38.615 38.487 -0.044 0.000 0.970 186 N HN 0.179 nan 8.380 nan 0.000 0.451 187 L N 0.839 122.025 121.223 -0.063 0.000 2.287 187 L HA 0.310 4.664 4.340 0.023 0.000 0.287 187 L C 0.356 177.200 176.870 -0.044 0.000 1.022 187 L CA -0.569 54.221 54.840 -0.084 0.000 0.814 187 L CB 1.594 43.583 42.059 -0.118 0.000 1.217 187 L HN -0.265 nan 8.230 nan 0.000 0.420 188 K N 4.301 124.675 120.400 -0.045 0.000 2.220 188 K HA 0.269 4.603 4.320 0.023 0.000 0.283 188 K C -0.194 176.401 176.600 -0.009 0.000 1.098 188 K CA -0.389 55.885 56.287 -0.021 0.000 0.928 188 K CB 0.354 32.840 32.500 -0.023 0.000 1.214 188 K HN 0.452 nan 8.250 nan 0.000 0.442 189 M N 4.727 124.338 119.600 0.018 0.000 2.245 189 M HA 0.130 4.624 4.480 0.023 0.000 0.344 189 M C -1.876 174.444 176.300 0.034 0.000 1.170 189 M CA -1.750 53.578 55.300 0.046 0.000 1.135 189 M CB 0.036 32.667 32.600 0.051 0.000 1.574 189 M HN 0.386 nan 8.290 nan 0.000 0.452 190 P HA 0.359 nan 4.420 nan 0.000 0.278 190 P C 0.079 177.450 177.300 0.117 0.000 1.266 190 P CA -0.421 62.703 63.100 0.039 0.000 0.807 190 P CB 0.464 32.133 31.700 -0.051 0.000 1.094 191 G N -0.334 108.593 108.800 0.212 0.000 2.516 191 G HA2 0.308 4.282 3.960 0.023 0.000 0.276 191 G HA3 0.308 4.282 3.960 0.023 0.000 0.276 191 G C -0.541 174.538 174.900 0.298 0.000 1.390 191 G CA -0.599 44.643 45.100 0.236 0.000 1.050 191 G HN 0.380 nan 8.290 nan 0.000 0.519 192 V N 0.926 120.978 119.914 0.230 0.000 2.521 192 V HA 0.397 4.531 4.120 0.023 0.000 0.286 192 V C -0.064 176.117 176.094 0.145 0.000 1.034 192 V CA 0.373 62.744 62.300 0.119 0.000 1.045 192 V CB -0.594 31.251 31.823 0.037 0.000 0.974 192 V HN 0.688 nan 8.190 nan 0.000 0.480 193 Y N 4.243 124.335 120.300 -0.346 0.000 2.829 193 Y HA 0.820 5.385 4.550 0.026 0.000 0.322 193 Y C -1.806 173.637 175.900 -0.762 0.000 1.357 193 Y CA -2.299 55.501 58.100 -0.501 0.000 1.081 193 Y CB 1.422 39.651 38.460 -0.385 0.000 1.339 193 Y HN 0.399 nan 8.280 nan 0.000 0.469 194 Y N -0.229 120.014 120.300 -0.095 0.000 2.492 194 Y HA 0.672 5.237 4.550 0.026 0.000 0.346 194 Y C -1.136 174.684 175.900 -0.133 0.000 0.997 194 Y CA -1.481 56.523 58.100 -0.160 0.000 1.025 194 Y CB 2.378 40.809 38.460 -0.049 0.000 1.263 194 Y HN 0.527 nan 8.280 nan 0.000 0.454 195 V N 3.102 122.992 119.914 -0.039 0.000 2.409 195 V HA 0.354 4.488 4.120 0.023 0.000 0.291 195 V C -0.830 175.252 176.094 -0.022 0.000 1.020 195 V CA -0.919 61.352 62.300 -0.048 0.000 0.848 195 V CB 1.494 33.248 31.823 -0.116 0.000 0.990 195 V HN 0.678 nan 8.190 nan 0.000 0.430 196 D N 5.306 125.701 120.400 -0.010 0.000 2.177 196 D HA 0.611 5.265 4.640 0.023 0.000 0.247 196 D C -0.027 176.262 176.300 -0.018 0.000 1.063 196 D CA -0.272 53.722 54.000 -0.011 0.000 0.867 196 D CB 1.718 42.517 40.800 -0.001 0.000 1.168 196 D HN 0.623 nan 8.370 nan 0.000 0.445 197 R N 0.629 121.117 120.500 -0.020 0.000 2.739 197 R HA 0.661 5.015 4.340 0.023 0.000 0.271 197 R C -0.712 175.591 176.300 0.006 0.000 1.010 197 R CA -1.122 54.968 56.100 -0.017 0.000 0.897 197 R CB 2.358 32.631 30.300 -0.046 0.000 1.236 197 R HN 0.233 nan 8.270 nan 0.000 0.466 198 R N 1.878 122.392 120.500 0.023 0.000 2.483 198 R HA 0.369 4.723 4.340 0.023 0.000 0.303 198 R C -1.601 174.740 176.300 0.068 0.000 0.987 198 R CA -0.679 55.456 56.100 0.058 0.000 0.881 198 R CB 1.585 31.931 30.300 0.076 0.000 1.177 198 R HN 0.723 nan 8.270 nan 0.000 0.451 199 L N 4.197 125.473 121.223 0.088 0.000 2.276 199 L HA 0.444 4.798 4.340 0.023 0.000 0.286 199 L C -0.961 176.011 176.870 0.169 0.000 1.024 199 L CA -0.170 54.734 54.840 0.106 0.000 0.826 199 L CB 1.243 43.347 42.059 0.075 0.000 1.211 199 L HN 0.658 nan 8.230 nan 0.000 0.422 200 E N 3.632 123.926 120.200 0.157 0.000 2.187 200 E HA 0.337 4.701 4.350 0.023 0.000 0.268 200 E C -0.979 175.692 176.600 0.119 0.000 0.896 200 E CA -0.946 55.539 56.400 0.142 0.000 0.766 200 E CB 1.814 31.588 29.700 0.123 0.000 1.142 200 E HN 0.355 nan 8.360 nan 0.000 0.408 201 R N 3.698 124.256 120.500 0.097 0.000 2.343 201 R HA 0.066 4.420 4.340 0.023 0.000 0.326 201 R C 0.254 176.563 176.300 0.016 0.000 1.055 201 R CA 0.160 56.287 56.100 0.044 0.000 0.961 201 R CB 0.055 30.375 30.300 0.033 0.000 0.978 201 R HN 0.567 nan 8.270 nan 0.000 0.443 202 I N 2.654 123.226 120.570 0.002 0.000 3.226 202 I HA 0.170 4.354 4.170 0.023 0.000 0.277 202 I C 0.340 176.449 176.117 -0.013 0.000 1.243 202 I CA 0.851 62.149 61.300 -0.004 0.000 1.459 202 I CB -0.803 37.197 38.000 -0.000 0.000 1.093 202 I HN 0.622 nan 8.210 nan 0.000 0.453 203 K N 0.709 121.090 120.400 -0.032 0.000 2.598 203 K HA 0.315 4.649 4.320 0.023 0.000 0.271 203 K C -1.268 175.302 176.600 -0.050 0.000 0.947 203 K CA -0.417 55.863 56.287 -0.011 0.000 0.854 203 K CB 2.861 35.387 32.500 0.045 0.000 1.401 203 K HN 0.087 nan 8.250 nan 0.000 0.415 204 E N 0.694 120.887 120.200 -0.011 0.000 2.430 204 E HA 0.835 5.199 4.350 0.023 0.000 0.279 204 E C -1.691 174.938 176.600 0.049 0.000 1.003 204 E CA -1.233 55.154 56.400 -0.021 0.000 0.801 204 E CB 1.942 31.560 29.700 -0.136 0.000 1.313 204 E HN 0.558 nan 8.360 nan 0.000 0.459 205 A N 0.977 123.841 122.820 0.073 0.000 2.609 205 A HA 0.648 4.982 4.320 0.023 0.000 0.291 205 A C -1.195 176.391 177.584 0.003 0.000 1.096 205 A CA -0.416 51.640 52.037 0.032 0.000 0.684 205 A CB 0.881 19.887 19.000 0.011 0.000 1.282 205 A HN 0.716 nan 8.150 nan 0.000 0.412 206 D N 1.038 121.425 120.400 -0.020 0.000 2.699 206 D HA -0.118 4.536 4.640 0.023 0.000 0.239 206 D C -0.272 176.006 176.300 -0.036 0.000 1.136 206 D CA 1.715 55.700 54.000 -0.024 0.000 0.668 206 D CB -0.804 39.990 40.800 -0.011 0.000 1.060 206 D HN 0.726 nan 8.370 nan 0.000 0.429 207 K N -0.610 119.759 120.400 -0.050 0.000 3.125 207 K HA -0.249 4.085 4.320 0.023 0.000 0.268 207 K C 0.515 177.057 176.600 -0.097 0.000 1.078 207 K CA 1.288 57.534 56.287 -0.067 0.000 0.775 207 K CB -1.740 30.726 32.500 -0.058 0.000 1.253 207 K HN 0.761 nan 8.250 nan 0.000 0.486 208 E N -2.698 117.426 120.200 -0.126 0.000 3.496 208 E HA -0.253 4.111 4.350 0.023 0.000 0.300 208 E C 0.654 177.123 176.600 -0.218 0.000 0.877 208 E CA 1.405 57.669 56.400 -0.228 0.000 1.050 208 E CB -1.583 28.004 29.700 -0.188 0.000 1.532 208 E HN 0.721 nan 8.360 nan 0.000 0.447 209 T N -2.265 112.229 114.554 -0.099 0.000 3.129 209 T HA 0.087 4.452 4.350 0.023 0.000 0.251 209 T C 0.046 174.757 174.700 0.018 0.000 1.117 209 T CA 0.303 62.385 62.100 -0.029 0.000 1.034 209 T CB -0.013 68.864 68.868 0.015 0.000 0.968 209 T HN 0.332 nan 8.240 nan 0.000 0.526 210 Y N 0.392 120.577 120.300 -0.191 0.000 2.396 210 Y HA 0.578 5.143 4.550 0.024 0.000 0.332 210 Y C -1.782 173.941 175.900 -0.295 0.000 1.034 210 Y CA -1.217 56.765 58.100 -0.196 0.000 1.057 210 Y CB 1.869 40.254 38.460 -0.124 0.000 1.220 210 Y HN -0.053 nan 8.280 nan 0.000 0.440 211 V N 5.702 125.021 119.914 -0.991 0.000 2.760 211 V HA 0.388 4.522 4.120 0.023 0.000 0.309 211 V C -1.137 174.475 176.094 -0.803 0.000 1.077 211 V CA -0.929 60.880 62.300 -0.819 0.000 0.910 211 V CB 2.076 33.307 31.823 -0.986 0.000 1.008 211 V HN 0.761 nan 8.190 nan 0.000 0.424 212 E N 3.062 122.980 120.200 -0.470 0.000 2.165 212 E HA 0.521 4.885 4.350 0.023 0.000 0.266 212 E C -1.050 175.463 176.600 -0.144 0.000 0.889 212 E CA -0.473 55.755 56.400 -0.287 0.000 0.756 212 E CB 1.506 31.125 29.700 -0.136 0.000 1.131 212 E HN 0.685 nan 8.360 nan 0.000 0.411 213 Q N 2.262 121.997 119.800 -0.108 0.000 2.345 213 Q HA 0.334 4.688 4.340 0.023 0.000 0.268 213 Q C -1.323 174.709 176.000 0.053 0.000 1.054 213 Q CA -0.919 54.876 55.803 -0.014 0.000 0.835 213 Q CB 2.166 30.895 28.738 -0.015 0.000 1.339 213 Q HN 0.542 nan 8.270 nan 0.000 0.447 214 H N 0.644 119.707 119.070 -0.013 0.000 2.637 214 H HA 0.413 4.984 4.556 0.024 0.000 0.363 214 H C -1.616 173.716 175.328 0.007 0.000 1.131 214 H CA -0.438 55.603 56.048 -0.012 0.000 1.183 214 H CB 1.626 31.385 29.762 -0.006 0.000 1.637 214 H HN 0.525 nan 8.280 nan 0.000 0.531 215 E N 4.324 124.178 120.200 -0.576 0.000 2.290 215 E HA 0.396 4.760 4.350 0.023 0.000 0.274 215 E C -1.720 174.655 176.600 -0.375 0.000 0.889 215 E CA -0.929 55.289 56.400 -0.303 0.000 0.760 215 E CB 2.502 32.108 29.700 -0.158 0.000 1.206 215 E HN 0.402 nan 8.360 nan 0.000 0.419 216 V N 2.778 122.615 119.914 -0.128 0.000 2.513 216 V HA 0.897 5.031 4.120 0.023 0.000 0.299 216 V C -1.282 174.804 176.094 -0.012 0.000 1.035 216 V CA -0.130 62.149 62.300 -0.034 0.000 0.889 216 V CB 1.316 33.183 31.823 0.074 0.000 0.988 216 V HN 0.730 nan 8.190 nan 0.000 0.440 217 A N 6.069 128.890 122.820 0.001 0.000 2.414 217 A HA 0.780 5.114 4.320 0.023 0.000 0.286 217 A C -1.393 176.189 177.584 -0.002 0.000 1.073 217 A CA -0.438 51.594 52.037 -0.008 0.000 0.727 217 A CB 1.714 20.700 19.000 -0.023 0.000 1.215 217 A HN 0.995 nan 8.150 nan 0.000 0.430 218 V N 1.807 121.712 119.914 -0.014 0.000 2.495 218 V HA 0.771 4.905 4.120 0.023 0.000 0.298 218 V C 0.634 176.693 176.094 -0.058 0.000 1.031 218 V CA -0.265 62.020 62.300 -0.025 0.000 0.871 218 V CB 1.601 33.424 31.823 0.001 0.000 0.988 218 V HN 1.264 nan 8.190 nan 0.000 0.432 219 A N 5.375 128.115 122.820 -0.134 0.000 2.282 219 A HA 1.017 5.351 4.320 0.023 0.000 0.319 219 A C -0.049 177.485 177.584 -0.082 0.000 1.121 219 A CA -0.596 51.350 52.037 -0.151 0.000 0.836 219 A CB 0.965 19.647 19.000 -0.531 0.000 1.146 219 A HN 1.070 nan 8.150 nan 0.000 0.494 220 R N 0.100 120.604 120.500 0.007 0.000 2.687 220 R HA 0.483 4.837 4.340 0.023 0.000 0.265 220 R C -1.727 174.628 176.300 0.092 0.000 1.048 220 R CA -0.772 55.340 56.100 0.019 0.000 0.884 220 R CB 0.461 30.807 30.300 0.078 0.000 1.258 220 R HN 0.589 nan 8.270 nan 0.000 0.469 221 Y N 0.279 120.693 120.300 0.190 0.000 2.421 221 Y HA 0.393 4.956 4.550 0.021 0.000 0.366 221 Y C 0.638 176.681 175.900 0.239 0.000 1.360 221 Y CA -0.574 57.673 58.100 0.245 0.000 1.663 221 Y CB 0.760 39.300 38.460 0.134 0.000 1.677 221 Y HN 0.547 nan 8.280 nan 0.000 0.584 222 C N 2.138 121.680 119.300 0.403 0.000 2.347 222 C HA 0.170 4.644 4.460 0.023 0.000 0.353 222 C C 0.658 175.718 174.990 0.118 0.000 1.273 222 C CA -0.808 58.310 59.018 0.167 0.000 1.861 222 C CB -1.000 26.805 27.740 0.109 0.000 2.420 222 C HN 0.737 nan 8.230 nan 0.000 0.542 223 D N 3.822 124.263 120.400 0.067 0.000 2.347 223 D HA 0.056 4.710 4.640 0.023 0.000 0.213 223 D C 0.736 177.052 176.300 0.027 0.000 0.985 223 D CA 0.459 54.490 54.000 0.052 0.000 0.879 223 D CB -0.059 40.765 40.800 0.040 0.000 0.919 223 D HN 0.581 nan 8.370 nan 0.000 0.526 224 L N 1.864 123.095 121.223 0.014 0.000 2.483 224 L HA 0.158 4.512 4.340 0.023 0.000 0.276 224 L C -1.329 175.547 176.870 0.009 0.000 1.213 224 L CA -1.385 53.457 54.840 0.003 0.000 0.843 224 L CB -0.509 41.544 42.059 -0.011 0.000 1.107 224 L HN -0.174 nan 8.230 nan 0.000 0.487 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.102 63.100 0.003 0.000 0.800 225 P CB 0.000 31.701 31.700 0.001 0.000 0.726