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 2ixt_1_B DATA FIRST_RESID 1 DATA SEQUENCE RASQQIPWGI KAIYNNDTLT STTGGSGINI AVLDTGVNTS HPDLVNNVEQ DATA SEQUENCE CKDFTGATTP INNSCTDRNG HGTHVAGTAL ADGGSDQAGI YGVAPDADLW DATA SEQUENCE AYKVLLDSGS GYSDDIAAAI RHAADQATAT GTKTIISMSL GSSANNSLIS DATA SEQUENCE SAVNYAYSKG VLIVAAAGNS GYSQGTIGYP GALPNAIAVA ALENVQQNGT DATA SEQUENCE YRVADYSSRG YISTAGDYVI QEGDIEISAP GSSVYSTWYN GGYNTISGTS DATA SEQUENCE MATPHVSGLA AKIWAENPSL SNTQLRSNLQ ERAKSVDIKG GYGAAIGDDY DATA SEQUENCE ASGFGFARVQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.422 176.300 0.203 0.000 0.893 1 R CA 0.000 56.216 56.100 0.193 0.000 0.921 1 R CB 0.000 30.457 30.300 0.262 0.000 0.687 2 A N 1.648 124.479 122.820 0.019 0.000 2.292 2 A HA 0.555 4.877 4.320 0.004 0.000 0.319 2 A C 0.896 178.423 177.584 -0.095 0.000 1.206 2 A CA -0.128 51.779 52.037 -0.218 0.000 0.835 2 A CB 1.544 20.357 19.000 -0.311 0.000 1.164 2 A HN 0.425 nan 8.150 nan 0.000 0.505 3 S N 1.801 117.421 115.700 -0.134 0.000 2.436 3 S HA 0.038 4.511 4.470 0.004 0.000 0.228 3 S C 0.508 174.931 174.600 -0.296 0.000 1.014 3 S CA 0.558 58.623 58.200 -0.224 0.000 0.950 3 S CB 0.023 63.056 63.200 -0.277 0.000 0.784 3 S HN 0.675 nan 8.310 nan 0.000 0.504 4 Q N 0.402 119.948 119.800 -0.423 0.000 2.323 4 Q HA 0.414 4.757 4.340 0.004 0.000 0.271 4 Q C -0.174 175.783 176.000 -0.073 0.000 1.048 4 Q CA -0.233 55.430 55.803 -0.233 0.000 0.792 4 Q CB 1.975 30.542 28.738 -0.285 0.000 1.280 4 Q HN 0.414 nan 8.270 nan 0.000 0.441 5 Q N 0.989 120.793 119.800 0.006 0.000 2.302 5 Q HA 0.199 4.541 4.340 0.004 0.000 0.202 5 Q C 0.203 176.301 176.000 0.163 0.000 0.936 5 Q CA 0.733 56.596 55.803 0.100 0.000 0.886 5 Q CB 0.875 29.706 28.738 0.155 0.000 0.986 5 Q HN 0.424 nan 8.270 nan 0.000 0.487 6 I N 2.037 122.657 120.570 0.083 0.000 2.595 6 I HA 0.340 4.512 4.170 0.004 0.000 0.275 6 I C -2.505 173.648 176.117 0.060 0.000 1.092 6 I CA -2.522 58.809 61.300 0.052 0.000 1.145 6 I CB 0.593 38.573 38.000 -0.032 0.000 1.276 6 I HN -0.207 nan 8.210 nan 0.000 0.497 7 P HA -0.032 nan 4.420 nan 0.000 0.270 7 P C 1.331 178.695 177.300 0.107 0.000 1.227 7 P CA -0.063 63.102 63.100 0.110 0.000 0.788 7 P CB 0.497 32.270 31.700 0.121 0.000 0.926 8 W N 1.320 122.679 121.300 0.098 0.000 2.342 8 W HA -0.128 4.534 4.660 0.003 0.000 0.297 8 W C 1.284 177.873 176.519 0.117 0.000 1.213 8 W CA 1.610 59.013 57.345 0.096 0.000 1.251 8 W CB -2.073 27.439 29.460 0.086 0.000 1.136 8 W HN 0.386 nan 8.180 nan 0.000 0.526 9 G N 1.919 110.156 108.800 -0.939 0.000 2.422 9 G HA2 -0.171 3.791 3.960 0.004 0.000 0.218 9 G HA3 -0.171 3.791 3.960 0.004 0.000 0.218 9 G C 1.500 176.283 174.900 -0.195 0.000 1.140 9 G CA 1.261 45.743 45.100 -1.029 0.000 0.775 9 G HN 0.135 nan 8.290 nan 0.000 0.545 10 I N 1.117 121.699 120.570 0.020 0.000 2.202 10 I HA -0.096 4.077 4.170 0.004 0.000 0.242 10 I C 2.567 178.775 176.117 0.152 0.000 1.091 10 I CA 1.175 62.552 61.300 0.128 0.000 1.368 10 I CB -1.052 36.974 38.000 0.043 0.000 1.058 10 I HN 0.202 nan 8.210 nan 0.000 0.410 11 K N 0.966 121.426 120.400 0.101 0.000 2.063 11 K HA -0.158 4.165 4.320 0.004 0.000 0.208 11 K C 2.209 178.930 176.600 0.202 0.000 1.048 11 K CA 1.710 58.081 56.287 0.141 0.000 0.928 11 K CB -0.222 32.369 32.500 0.151 0.000 0.713 11 K HN 0.323 nan 8.250 nan 0.000 0.442 12 A N 1.604 124.548 122.820 0.206 0.000 1.873 12 A HA -0.127 4.196 4.320 0.004 0.000 0.215 12 A C 2.097 179.789 177.584 0.180 0.000 1.186 12 A CA 1.009 53.198 52.037 0.254 0.000 0.616 12 A CB -0.401 18.729 19.000 0.217 0.000 0.823 12 A HN 0.092 nan 8.150 nan 0.000 0.442 13 I N -1.360 119.316 120.570 0.177 0.000 2.151 13 I HA -0.261 3.911 4.170 0.004 0.000 0.243 13 I C 2.287 178.378 176.117 -0.042 0.000 1.080 13 I CA 1.766 63.109 61.300 0.071 0.000 1.339 13 I CB -1.254 36.856 38.000 0.182 0.000 1.039 13 I HN 0.418 nan 8.210 nan 0.000 0.409 14 Y N 0.642 120.929 120.300 -0.023 0.000 2.516 14 Y HA -0.077 4.476 4.550 0.004 0.000 0.291 14 Y C 1.143 177.020 175.900 -0.038 0.000 1.131 14 Y CA 0.466 58.547 58.100 -0.032 0.000 1.281 14 Y CB -0.360 38.092 38.460 -0.014 0.000 1.013 14 Y HN 0.314 nan 8.280 nan 0.000 0.554 15 N N 1.495 120.250 118.700 0.092 0.000 2.738 15 N HA -0.237 4.506 4.740 0.004 0.000 0.249 15 N C -1.395 174.172 175.510 0.094 0.000 1.047 15 N CA 0.719 53.809 53.050 0.067 0.000 0.707 15 N CB -1.493 36.983 38.487 -0.019 0.000 0.937 15 N HN 0.384 nan 8.380 nan 0.000 0.545 16 N N 0.334 119.110 118.700 0.127 0.000 2.629 16 N HA 0.192 4.935 4.740 0.004 0.000 0.277 16 N C -0.147 175.413 175.510 0.083 0.000 1.188 16 N CA -0.472 52.634 53.050 0.094 0.000 0.835 16 N CB 1.054 39.596 38.487 0.091 0.000 1.420 16 N HN 0.095 nan 8.380 nan 0.000 0.542 17 D N 1.344 121.790 120.400 0.078 0.000 2.348 17 D HA -0.034 4.608 4.640 0.004 0.000 0.216 17 D C 0.837 177.163 176.300 0.043 0.000 0.970 17 D CA 1.292 55.339 54.000 0.077 0.000 0.889 17 D CB 0.475 41.319 40.800 0.074 0.000 0.912 17 D HN 0.605 nan 8.370 nan 0.000 0.524 18 T N -1.878 112.689 114.554 0.023 0.000 3.266 18 T HA 0.236 4.589 4.350 0.004 0.000 0.278 18 T C 0.405 175.087 174.700 -0.029 0.000 1.010 18 T CA -0.694 61.405 62.100 -0.001 0.000 0.909 18 T CB -0.337 68.530 68.868 -0.000 0.000 1.122 18 T HN -0.064 nan 8.240 nan 0.000 0.536 19 L N 3.643 124.841 121.223 -0.042 0.000 2.540 19 L HA 0.274 4.616 4.340 0.004 0.000 0.276 19 L C 1.471 178.250 176.870 -0.152 0.000 1.212 19 L CA 1.129 55.901 54.840 -0.112 0.000 0.893 19 L CB 0.760 42.719 42.059 -0.166 0.000 1.138 19 L HN 0.516 nan 8.230 nan 0.000 0.491 20 T N -1.163 113.276 114.554 -0.193 0.000 2.990 20 T HA 0.305 4.658 4.350 0.004 0.000 0.250 20 T C 0.382 174.828 174.700 -0.423 0.000 1.041 20 T CA 0.355 62.326 62.100 -0.215 0.000 1.010 20 T CB -0.097 68.691 68.868 -0.135 0.000 1.003 20 T HN 0.697 nan 8.240 nan 0.000 0.499 21 S N 0.874 116.254 115.700 -0.533 0.000 2.565 21 S HA 0.607 5.079 4.470 0.004 0.000 0.269 21 S C -0.507 173.707 174.600 -0.644 0.000 1.153 21 S CA -0.629 57.017 58.200 -0.923 0.000 0.835 21 S CB 1.499 64.268 63.200 -0.719 0.000 1.122 21 S HN 0.536 nan 8.310 nan 0.000 0.462 22 T N -0.707 113.494 114.554 -0.588 0.000 2.897 22 T HA 0.898 5.250 4.350 0.004 0.000 0.278 22 T C 0.109 174.779 174.700 -0.051 0.000 0.981 22 T CA -0.155 61.733 62.100 -0.354 0.000 0.973 22 T CB 1.171 69.900 68.868 -0.231 0.000 1.092 22 T HN 1.653 nan 8.240 nan 0.000 0.543 23 T N -3.193 111.428 114.554 0.110 0.000 2.853 23 T HA 0.737 5.090 4.350 0.004 0.000 0.311 23 T C 0.094 174.881 174.700 0.145 0.000 1.307 23 T CA -0.184 61.985 62.100 0.116 0.000 1.019 23 T CB 1.116 70.038 68.868 0.089 0.000 1.264 23 T HN 2.236 nan 8.240 nan 0.000 0.497 24 G N -0.706 108.150 108.800 0.094 0.000 2.541 24 G HA2 0.425 4.388 3.960 0.004 0.000 0.686 24 G HA3 0.425 4.388 3.960 0.004 0.000 0.686 24 G C 0.549 175.483 174.900 0.057 0.000 1.286 24 G CA 0.610 45.753 45.100 0.071 0.000 0.894 24 G HN 2.633 nan 8.290 nan 0.000 0.575 25 G N -1.619 107.204 108.800 0.039 0.000 2.179 25 G HA2 0.060 4.022 3.960 0.004 0.000 0.220 25 G HA3 0.060 4.022 3.960 0.004 0.000 0.220 25 G C 0.713 175.611 174.900 -0.005 0.000 0.990 25 G CA 0.902 46.015 45.100 0.022 0.000 0.646 25 G HN 2.047 nan 8.290 nan 0.000 0.517 26 S N 0.317 116.017 115.700 -0.001 0.000 2.563 26 S HA 0.403 4.876 4.470 0.004 0.000 0.294 26 S C 1.734 176.306 174.600 -0.047 0.000 1.279 26 S CA 1.591 59.782 58.200 -0.015 0.000 1.069 26 S CB 0.841 64.037 63.200 -0.006 0.000 0.828 26 S HN 2.138 nan 8.310 nan 0.000 0.497 27 G N 2.395 111.160 108.800 -0.059 0.000 2.234 27 G HA2 -0.217 3.745 3.960 0.004 0.000 0.260 27 G HA3 -0.217 3.745 3.960 0.004 0.000 0.260 27 G C 0.113 174.915 174.900 -0.163 0.000 0.987 27 G CA -0.095 44.949 45.100 -0.094 0.000 0.625 27 G HN 0.588 nan 8.290 nan 0.000 0.532 28 I N 1.766 122.237 120.570 -0.164 0.000 2.365 28 I HA 0.318 4.490 4.170 0.004 0.000 0.291 28 I C -0.209 175.745 176.117 -0.271 0.000 1.004 28 I CA -1.098 60.062 61.300 -0.232 0.000 1.311 28 I CB 0.972 38.900 38.000 -0.120 0.000 1.401 28 I HN 0.062 nan 8.210 nan 0.000 0.491 29 N N 7.275 125.702 118.700 -0.454 0.000 2.438 29 N HA 0.465 5.208 4.740 0.004 0.000 0.282 29 N C -0.468 174.688 175.510 -0.590 0.000 1.037 29 N CA -0.369 52.243 53.050 -0.730 0.000 0.942 29 N CB 2.420 39.950 38.487 -1.594 0.000 1.136 29 N HN 0.436 nan 8.380 nan 0.000 0.481 30 I N 1.263 121.569 120.570 -0.441 0.000 2.354 30 I HA 0.280 4.452 4.170 0.004 0.000 0.286 30 I C 0.156 176.108 176.117 -0.275 0.000 1.007 30 I CA -0.888 60.247 61.300 -0.275 0.000 1.167 30 I CB 1.295 39.212 38.000 -0.138 0.000 1.320 30 I HN 0.403 nan 8.210 nan 0.000 0.458 31 A N 7.131 129.787 122.820 -0.273 0.000 2.343 31 A HA 0.494 4.816 4.320 0.004 0.000 0.305 31 A C -0.150 177.368 177.584 -0.110 0.000 1.308 31 A CA -0.337 51.568 52.037 -0.219 0.000 0.949 31 A CB 0.170 19.014 19.000 -0.260 0.000 1.148 31 A HN 0.497 nan 8.150 nan 0.000 0.545 32 V N 4.846 124.732 119.914 -0.047 0.000 2.353 32 V HA 0.132 4.254 4.120 0.004 0.000 0.264 32 V C -0.365 175.775 176.094 0.077 0.000 1.049 32 V CA -0.138 62.172 62.300 0.017 0.000 0.896 32 V CB 0.485 32.324 31.823 0.026 0.000 1.025 32 V HN 0.679 nan 8.190 nan 0.000 0.475 33 L N 6.075 127.347 121.223 0.082 0.000 2.268 33 L HA 0.570 4.912 4.340 0.004 0.000 0.289 33 L C 0.212 177.153 176.870 0.118 0.000 1.064 33 L CA 0.880 55.795 54.840 0.124 0.000 0.824 33 L CB 0.298 42.409 42.059 0.088 0.000 1.202 33 L HN 0.688 nan 8.230 nan 0.000 0.433 34 D N -0.198 120.283 120.400 0.135 0.000 3.650 34 D HA 0.112 4.755 4.640 0.004 0.000 0.341 34 D C 0.505 176.862 176.300 0.096 0.000 1.479 34 D CA 0.352 54.430 54.000 0.130 0.000 0.963 34 D CB 1.479 42.376 40.800 0.162 0.000 1.449 34 D HN 0.302 nan 8.370 nan 0.000 0.601 35 T N -0.811 113.788 114.554 0.076 0.000 3.252 35 T HA 0.487 4.839 4.350 0.004 0.000 0.250 35 T C 0.986 175.686 174.700 0.000 0.000 1.123 35 T CA 0.963 63.066 62.100 0.006 0.000 1.006 35 T CB -0.279 68.557 68.868 -0.053 0.000 0.992 35 T HN 0.843 nan 8.240 nan 0.000 0.547 36 G N -0.156 108.673 108.800 0.050 0.000 2.566 36 G HA2 0.163 4.125 3.960 0.004 0.000 0.599 36 G HA3 0.163 4.125 3.960 0.004 0.000 0.599 36 G C -1.183 173.738 174.900 0.034 0.000 1.292 36 G CA -0.491 44.639 45.100 0.049 0.000 0.922 36 G HN 1.058 nan 8.290 nan 0.000 0.514 37 V N 0.160 120.096 119.914 0.038 0.000 2.851 37 V HA 0.661 4.784 4.120 0.004 0.000 0.307 37 V C -0.296 175.820 176.094 0.036 0.000 1.129 37 V CA -0.515 61.803 62.300 0.030 0.000 0.932 37 V CB 1.907 33.759 31.823 0.049 0.000 1.024 37 V HN 1.410 nan 8.190 nan 0.000 0.426 38 N N 3.549 122.273 118.700 0.040 0.000 2.416 38 N HA 0.054 4.796 4.740 0.004 0.000 0.271 38 N C 1.236 176.785 175.510 0.066 0.000 1.245 38 N CA 0.871 53.958 53.050 0.061 0.000 0.940 38 N CB 1.405 39.942 38.487 0.084 0.000 1.175 38 N HN 0.882 nan 8.380 nan 0.000 0.483 39 T N -0.236 114.348 114.554 0.051 0.000 2.995 39 T HA -0.037 4.316 4.350 0.004 0.000 0.269 39 T C 1.150 175.878 174.700 0.046 0.000 1.091 39 T CA 0.772 62.901 62.100 0.049 0.000 1.128 39 T CB -0.069 68.823 68.868 0.039 0.000 0.891 39 T HN 0.319 nan 8.240 nan 0.000 0.492 40 S N 0.274 115.996 115.700 0.037 0.000 2.577 40 S HA 0.134 4.607 4.470 0.004 0.000 0.219 40 S C 0.416 175.023 174.600 0.011 0.000 0.962 40 S CA -0.611 57.599 58.200 0.016 0.000 0.921 40 S CB -0.387 62.807 63.200 -0.010 0.000 0.789 40 S HN 0.618 nan 8.310 nan 0.000 0.497 41 H N 3.057 122.104 119.070 -0.038 0.000 2.964 41 H HA 0.075 4.633 4.556 0.004 0.000 0.328 41 H C -2.053 173.248 175.328 -0.046 0.000 1.030 41 H CA -1.196 54.815 56.048 -0.063 0.000 1.445 41 H CB 1.069 30.780 29.762 -0.084 0.000 1.449 41 H HN -0.040 nan 8.280 nan 0.000 0.581 42 P HA -0.152 nan 4.420 nan 0.000 0.217 42 P C 0.527 177.923 177.300 0.160 0.000 1.148 42 P CA 1.475 64.614 63.100 0.065 0.000 0.834 42 P CB 0.370 32.068 31.700 -0.003 0.000 0.783 43 D N -2.142 118.472 120.400 0.357 0.000 2.349 43 D HA 0.085 4.728 4.640 0.004 0.000 0.215 43 D C 1.592 177.898 176.300 0.011 0.000 1.016 43 D CA 0.574 54.642 54.000 0.114 0.000 0.870 43 D CB -0.041 40.800 40.800 0.068 0.000 0.917 43 D HN 0.243 nan 8.370 nan 0.000 0.524 44 L N -0.563 120.690 121.223 0.049 0.000 2.685 44 L HA 0.136 4.478 4.340 0.004 0.000 0.235 44 L C 2.115 179.007 176.870 0.036 0.000 1.070 44 L CA 0.070 54.917 54.840 0.012 0.000 0.888 44 L CB 0.257 42.314 42.059 -0.003 0.000 1.203 44 L HN -0.143 nan 8.230 nan 0.000 0.499 45 V N 1.235 121.180 119.914 0.053 0.000 2.469 45 V HA -0.266 3.857 4.120 0.004 0.000 0.251 45 V C 2.066 178.181 176.094 0.036 0.000 1.064 45 V CA 2.058 64.384 62.300 0.044 0.000 1.066 45 V CB -0.318 31.527 31.823 0.037 0.000 0.667 45 V HN 0.524 nan 8.190 nan 0.000 0.461 46 N N 1.007 119.724 118.700 0.029 0.000 2.453 46 N HA -0.062 4.680 4.740 0.004 0.000 0.183 46 N C 1.180 176.710 175.510 0.033 0.000 1.041 46 N CA 1.166 54.232 53.050 0.027 0.000 0.900 46 N CB -0.365 38.134 38.487 0.020 0.000 0.961 46 N HN 0.562 nan 8.380 nan 0.000 0.443 47 N N 0.067 118.788 118.700 0.034 0.000 2.205 47 N HA 0.017 4.759 4.740 0.004 0.000 0.201 47 N C 0.059 175.610 175.510 0.069 0.000 1.128 47 N CA -0.042 53.034 53.050 0.042 0.000 0.867 47 N CB 0.794 39.296 38.487 0.024 0.000 0.996 47 N HN 0.063 nan 8.380 nan 0.000 0.503 48 V N -0.217 119.740 119.914 0.071 0.000 2.529 48 V HA 0.170 4.293 4.120 0.004 0.000 0.292 48 V C 1.007 177.170 176.094 0.115 0.000 1.028 48 V CA 0.199 62.556 62.300 0.096 0.000 1.074 48 V CB 1.309 33.178 31.823 0.076 0.000 0.958 48 V HN 0.177 nan 8.190 nan 0.000 0.481 49 E N 2.597 122.903 120.200 0.177 0.000 2.441 49 E HA 0.223 4.575 4.350 0.004 0.000 0.207 49 E C 0.519 177.178 176.600 0.098 0.000 0.803 49 E CA -0.206 56.300 56.400 0.177 0.000 1.240 49 E CB 0.745 30.628 29.700 0.305 0.000 1.233 49 E HN 0.908 nan 8.360 nan 0.000 0.590 50 Q N 0.030 119.897 119.800 0.112 0.000 2.413 50 Q HA 0.497 4.839 4.340 0.004 0.000 0.276 50 Q C -1.546 174.546 176.000 0.154 0.000 1.099 50 Q CA -0.713 55.094 55.803 0.006 0.000 0.814 50 Q CB 2.863 31.449 28.738 -0.253 0.000 1.379 50 Q HN 0.181 nan 8.270 nan 0.000 0.436 51 C N 2.392 121.764 119.300 0.121 0.000 2.781 51 C HA 0.506 4.969 4.460 0.004 0.000 0.348 51 C C -1.513 173.505 174.990 0.048 0.000 1.051 51 C CA -0.298 58.795 59.018 0.125 0.000 1.347 51 C CB -0.147 27.633 27.740 0.067 0.000 1.846 51 C HN 0.741 nan 8.230 nan 0.000 0.473 52 K N 3.311 123.753 120.400 0.070 0.000 2.477 52 K HA 0.542 4.864 4.320 0.004 0.000 0.255 52 K C -1.787 174.713 176.600 -0.167 0.000 0.952 52 K CA -0.573 55.602 56.287 -0.186 0.000 0.826 52 K CB 2.420 34.641 32.500 -0.465 0.000 1.331 52 K HN 0.609 nan 8.250 nan 0.000 0.437 53 D N 0.963 121.137 120.400 -0.376 0.000 2.375 53 D HA 0.322 4.964 4.640 0.004 0.000 0.247 53 D C -0.698 175.274 176.300 -0.546 0.000 1.061 53 D CA -0.544 53.308 54.000 -0.247 0.000 0.834 53 D CB 0.778 41.487 40.800 -0.152 0.000 1.247 53 D HN 0.391 nan 8.370 nan 0.000 0.489 54 F N 0.808 120.704 119.950 -0.089 0.000 2.682 54 F HA 0.099 4.628 4.527 0.004 0.000 0.308 54 F C 2.119 177.906 175.800 -0.021 0.000 1.093 54 F CA -0.005 57.950 58.000 -0.076 0.000 1.244 54 F CB 0.718 39.684 39.000 -0.056 0.000 1.052 54 F HN 0.396 nan 8.300 nan 0.000 0.573 55 T N -2.790 111.819 114.554 0.092 0.000 3.086 55 T HA 0.409 4.761 4.350 0.004 0.000 0.250 55 T C 1.005 175.731 174.700 0.043 0.000 1.074 55 T CA 0.193 62.352 62.100 0.098 0.000 0.988 55 T CB -0.139 68.784 68.868 0.091 0.000 0.988 55 T HN 0.106 nan 8.240 nan 0.000 0.530 56 G N 0.091 108.880 108.800 -0.019 0.000 2.795 56 G HA2 0.614 4.577 3.960 0.004 0.000 0.267 56 G HA3 0.614 4.577 3.960 0.004 0.000 0.267 56 G C 0.951 175.821 174.900 -0.051 0.000 1.362 56 G CA -0.384 44.691 45.100 -0.041 0.000 1.048 56 G HN 0.255 nan 8.290 nan 0.000 0.547 57 A N -1.304 121.481 122.820 -0.058 0.000 2.123 57 A HA 0.395 4.717 4.320 0.004 0.000 0.214 57 A C 1.372 178.917 177.584 -0.065 0.000 1.152 57 A CA 1.689 53.693 52.037 -0.055 0.000 0.728 57 A CB -0.548 18.423 19.000 -0.048 0.000 0.814 57 A HN 1.081 nan 8.150 nan 0.000 0.464 58 T N -4.445 110.058 114.554 -0.085 0.000 2.916 58 T HA 0.624 4.976 4.350 0.004 0.000 0.292 58 T C -0.577 174.037 174.700 -0.144 0.000 1.064 58 T CA -0.197 61.844 62.100 -0.098 0.000 1.011 58 T CB 1.904 70.713 68.868 -0.097 0.000 1.152 58 T HN 0.137 nan 8.240 nan 0.000 0.510 59 T N 1.171 115.630 114.554 -0.158 0.000 2.956 59 T HA 0.651 5.003 4.350 0.004 0.000 0.312 59 T C -2.809 171.734 174.700 -0.262 0.000 1.151 59 T CA -0.996 60.956 62.100 -0.245 0.000 1.024 59 T CB 0.916 69.713 68.868 -0.118 0.000 1.140 59 T HN 0.694 nan 8.240 nan 0.000 0.473 60 P HA 0.503 nan 4.420 nan 0.000 0.272 60 P C -0.847 176.116 177.300 -0.561 0.000 1.240 60 P CA -0.467 62.113 63.100 -0.866 0.000 0.791 60 P CB 0.405 31.368 31.700 -1.229 0.000 0.978 61 I N 1.821 122.050 120.570 -0.568 0.000 2.307 61 I HA 0.202 4.375 4.170 0.004 0.000 0.289 61 I C 0.565 176.482 176.117 -0.334 0.000 1.021 61 I CA -0.655 60.436 61.300 -0.348 0.000 1.224 61 I CB 0.630 38.476 38.000 -0.258 0.000 1.376 61 I HN 0.279 nan 8.210 nan 0.000 0.470 62 N N 5.490 124.039 118.700 -0.251 0.000 2.467 62 N HA 0.149 4.891 4.740 0.004 0.000 0.262 62 N C 0.234 175.666 175.510 -0.130 0.000 1.234 62 N CA 0.262 53.195 53.050 -0.195 0.000 0.952 62 N CB 0.448 38.845 38.487 -0.150 0.000 1.158 62 N HN 0.499 nan 8.380 nan 0.000 0.463 63 N N -0.299 118.345 118.700 -0.093 0.000 2.740 63 N HA -0.209 4.533 4.740 0.004 0.000 0.248 63 N C -1.366 174.113 175.510 -0.052 0.000 1.062 63 N CA 0.701 53.718 53.050 -0.056 0.000 0.704 63 N CB -1.306 37.151 38.487 -0.048 0.000 0.968 63 N HN 0.415 nan 8.380 nan 0.000 0.547 64 S N -0.493 115.171 115.700 -0.061 0.000 2.626 64 S HA 0.534 5.007 4.470 0.004 0.000 0.275 64 S C -0.794 173.788 174.600 -0.031 0.000 1.175 64 S CA -0.344 57.826 58.200 -0.051 0.000 0.982 64 S CB 1.278 64.431 63.200 -0.078 0.000 1.093 64 S HN 0.429 nan 8.310 nan 0.000 0.472 65 C N 5.034 124.335 119.300 0.002 0.000 2.777 65 C HA 0.363 4.826 4.460 0.004 0.000 0.229 65 C C -0.058 174.947 174.990 0.025 0.000 1.210 65 C CA -0.113 58.926 59.018 0.034 0.000 0.959 65 C CB -1.409 26.384 27.740 0.087 0.000 1.835 65 C HN 0.864 nan 8.230 nan 0.000 0.690 66 T N 2.353 116.908 114.554 0.002 0.000 2.779 66 T HA 0.192 4.544 4.350 0.004 0.000 0.296 66 T C -0.284 174.395 174.700 -0.035 0.000 0.938 66 T CA 0.705 62.800 62.100 -0.008 0.000 1.119 66 T CB 0.692 69.552 68.868 -0.013 0.000 0.891 66 T HN 0.610 nan 8.240 nan 0.000 0.526 67 D N 2.222 122.595 120.400 -0.044 0.000 2.295 67 D HA 0.181 4.823 4.640 0.004 0.000 0.248 67 D C 0.792 176.933 176.300 -0.265 0.000 1.154 67 D CA -0.509 53.410 54.000 -0.134 0.000 0.857 67 D CB 0.659 41.394 40.800 -0.109 0.000 1.117 67 D HN 0.412 nan 8.370 nan 0.000 0.468 68 R N 3.072 123.325 120.500 -0.411 0.000 2.472 68 R HA 0.138 4.481 4.340 0.004 0.000 0.279 68 R C 1.011 176.716 176.300 -0.992 0.000 0.953 68 R CA -0.240 55.483 56.100 -0.627 0.000 1.088 68 R CB 0.441 30.572 30.300 -0.281 0.000 1.197 68 R HN 0.337 nan 8.270 nan 0.000 0.536 69 N N -0.101 118.065 118.700 -0.890 0.000 2.646 69 N HA -0.012 4.730 4.740 0.004 0.000 0.214 69 N C 1.184 176.218 175.510 -0.794 0.000 1.042 69 N CA 1.697 54.367 53.050 -0.633 0.000 0.925 69 N CB 1.148 39.447 38.487 -0.312 0.000 1.383 69 N HN 0.203 nan 8.380 nan 0.000 0.439 70 G N 0.395 108.678 108.800 -0.862 0.000 2.391 70 G HA2 -0.246 3.716 3.960 0.004 0.000 0.204 70 G HA3 -0.246 3.716 3.960 0.004 0.000 0.204 70 G C 0.978 175.431 174.900 -0.745 0.000 1.012 70 G CA 0.478 44.728 45.100 -1.418 0.000 0.651 70 G HN 0.536 nan 8.290 nan 0.000 0.494 71 H N 1.504 120.346 119.070 -0.380 0.000 2.319 71 H HA -0.106 4.452 4.556 0.004 0.000 0.297 71 H C 2.703 178.030 175.328 -0.001 0.000 1.097 71 H CA 2.886 58.900 56.048 -0.055 0.000 1.285 71 H CB -0.603 29.140 29.762 -0.031 0.000 1.368 71 H HN 0.472 nan 8.280 nan 0.000 0.495 72 G N -0.775 108.070 108.800 0.074 0.000 2.408 72 G HA2 -0.215 3.748 3.960 0.004 0.000 0.217 72 G HA3 -0.215 3.748 3.960 0.004 0.000 0.217 72 G C 1.796 176.697 174.900 0.001 0.000 1.150 72 G CA 1.118 46.249 45.100 0.052 0.000 0.776 72 G HN 0.419 nan 8.290 nan 0.000 0.542 73 T N -0.258 114.274 114.554 -0.036 0.000 2.788 73 T HA -0.109 4.243 4.350 0.004 0.000 0.268 73 T C 2.019 176.720 174.700 0.001 0.000 1.044 73 T CA 1.186 63.268 62.100 -0.031 0.000 1.139 73 T CB -0.348 68.491 68.868 -0.049 0.000 0.867 73 T HN 0.382 nan 8.240 nan 0.000 0.454 74 H N 0.709 119.770 119.070 -0.015 0.000 2.326 74 H HA -0.016 4.542 4.556 0.004 0.000 0.301 74 H C 2.284 177.583 175.328 -0.048 0.000 1.081 74 H CA 1.381 57.462 56.048 0.056 0.000 1.334 74 H CB -0.347 29.560 29.762 0.242 0.000 1.385 74 H HN 0.149 nan 8.280 nan 0.000 0.504 75 V N 1.360 121.301 119.914 0.045 0.000 2.287 75 V HA -0.281 3.841 4.120 0.004 0.000 0.248 75 V C 3.048 179.100 176.094 -0.070 0.000 1.053 75 V CA 1.676 63.956 62.300 -0.033 0.000 1.027 75 V CB -1.209 30.573 31.823 -0.069 0.000 0.646 75 V HN 0.570 nan 8.190 nan 0.000 0.447 76 A N 0.419 123.204 122.820 -0.057 0.000 1.908 76 A HA -0.120 4.203 4.320 0.004 0.000 0.218 76 A C 2.419 179.940 177.584 -0.106 0.000 1.181 76 A CA 1.993 53.992 52.037 -0.063 0.000 0.627 76 A CB -1.226 17.751 19.000 -0.037 0.000 0.818 76 A HN 0.546 nan 8.150 nan 0.000 0.445 77 G N -1.288 107.421 108.800 -0.152 0.000 2.422 77 G HA2 -0.133 3.829 3.960 0.004 0.000 0.218 77 G HA3 -0.133 3.829 3.960 0.004 0.000 0.218 77 G C 1.534 176.319 174.900 -0.191 0.000 1.146 77 G CA 1.608 46.594 45.100 -0.190 0.000 0.769 77 G HN 0.439 nan 8.290 nan 0.000 0.547 78 T N 1.458 115.871 114.554 -0.235 0.000 2.821 78 T HA 0.066 4.419 4.350 0.004 0.000 0.267 78 T C 2.802 177.351 174.700 -0.252 0.000 1.046 78 T CA 1.375 63.294 62.100 -0.303 0.000 1.139 78 T CB -0.254 68.381 68.868 -0.388 0.000 0.871 78 T HN 0.364 nan 8.240 nan 0.000 0.454 79 A N 1.341 124.061 122.820 -0.167 0.000 1.898 79 A HA 0.128 4.450 4.320 0.004 0.000 0.216 79 A C 1.633 179.180 177.584 -0.063 0.000 1.181 79 A CA 1.420 53.394 52.037 -0.105 0.000 0.620 79 A CB -0.188 18.767 19.000 -0.075 0.000 0.819 79 A HN 0.556 nan 8.150 nan 0.000 0.442 80 L N -4.903 116.283 121.223 -0.062 0.000 3.695 80 L HA 0.646 4.988 4.340 0.004 0.000 0.349 80 L C 0.383 177.231 176.870 -0.036 0.000 1.304 80 L CA -0.456 54.366 54.840 -0.030 0.000 1.078 80 L CB -1.026 41.017 42.059 -0.026 0.000 1.440 80 L HN 0.158 nan 8.230 nan 0.000 0.620 81 A N 1.253 124.033 122.820 -0.066 0.000 2.520 81 A HA 0.386 4.709 4.320 0.004 0.000 0.235 81 A C 0.969 178.503 177.584 -0.082 0.000 1.065 81 A CA 0.833 52.818 52.037 -0.087 0.000 0.764 81 A CB 0.030 18.959 19.000 -0.119 0.000 1.002 81 A HN 0.574 nan 8.150 nan 0.000 0.502 82 D N 0.019 120.341 120.400 -0.129 0.000 2.469 82 D HA 0.291 4.934 4.640 0.004 0.000 0.215 82 D C 0.951 177.013 176.300 -0.396 0.000 1.154 82 D CA 0.815 54.735 54.000 -0.133 0.000 0.832 82 D CB -0.230 40.550 40.800 -0.034 0.000 1.008 82 D HN 1.449 nan 8.370 nan 0.000 0.506 83 G N -0.099 108.307 108.800 -0.657 0.000 2.225 83 G HA2 0.014 3.976 3.960 0.004 0.000 0.254 83 G HA3 0.014 3.976 3.960 0.004 0.000 0.254 83 G C 0.920 175.654 174.900 -0.277 0.000 0.988 83 G CA 0.411 45.021 45.100 -0.816 0.000 0.625 83 G HN 1.436 nan 8.290 nan 0.000 0.527 84 G N -1.434 107.280 108.800 -0.144 0.000 2.758 84 G HA2 0.194 4.157 3.960 0.004 0.000 0.686 84 G HA3 0.194 4.157 3.960 0.004 0.000 0.686 84 G C 0.658 175.544 174.900 -0.023 0.000 1.389 84 G CA 0.297 45.374 45.100 -0.039 0.000 0.845 84 G HN 1.390 nan 8.290 nan 0.000 0.572 85 S N 0.232 115.933 115.700 0.001 0.000 2.555 85 S HA 0.019 4.491 4.470 0.004 0.000 0.230 85 S C 1.603 176.211 174.600 0.014 0.000 0.978 85 S CA 1.623 59.828 58.200 0.009 0.000 0.934 85 S CB -0.094 63.113 63.200 0.012 0.000 0.766 85 S HN 0.920 nan 8.310 nan 0.000 0.533 86 D N -0.046 120.362 120.400 0.013 0.000 2.433 86 D HA 0.095 4.737 4.640 0.004 0.000 0.211 86 D C 0.199 176.515 176.300 0.027 0.000 1.114 86 D CA 0.028 54.040 54.000 0.021 0.000 0.837 86 D CB -0.381 40.431 40.800 0.021 0.000 0.984 86 D HN 0.058 nan 8.370 nan 0.000 0.505 87 Q N -0.792 119.019 119.800 0.018 0.000 2.468 87 Q HA -0.212 4.130 4.340 0.004 0.000 0.256 87 Q C 0.799 176.824 176.000 0.042 0.000 0.984 87 Q CA 1.240 57.066 55.803 0.037 0.000 1.110 87 Q CB -2.485 26.310 28.738 0.096 0.000 1.527 87 Q HN 0.514 nan 8.270 nan 0.000 0.535 88 A N -0.899 121.934 122.820 0.021 0.000 2.430 88 A HA 0.630 4.952 4.320 0.004 0.000 0.243 88 A C 1.018 178.625 177.584 0.038 0.000 1.254 88 A CA 0.437 52.498 52.037 0.040 0.000 0.914 88 A CB 0.418 19.446 19.000 0.047 0.000 0.998 88 A HN 0.441 nan 8.150 nan 0.000 0.515 89 G N -0.147 108.646 108.800 -0.010 0.000 2.795 89 G HA2 0.563 4.525 3.960 0.004 0.000 0.267 89 G HA3 0.563 4.525 3.960 0.004 0.000 0.267 89 G C 0.172 175.010 174.900 -0.103 0.000 1.362 89 G CA -0.458 44.654 45.100 0.020 0.000 1.048 89 G HN 0.617 nan 8.290 nan 0.000 0.547 90 I N -2.676 117.852 120.570 -0.071 0.000 2.834 90 I HA 0.644 4.816 4.170 0.004 0.000 0.305 90 I C -1.285 174.694 176.117 -0.231 0.000 1.008 90 I CA -1.010 60.251 61.300 -0.065 0.000 1.273 90 I CB 1.331 39.330 38.000 -0.003 0.000 1.432 90 I HN 0.337 nan 8.210 nan 0.000 0.557 91 Y N 2.029 122.313 120.300 -0.026 0.000 2.364 91 Y HA 0.662 5.215 4.550 0.004 0.000 0.340 91 Y C 0.804 176.663 175.900 -0.068 0.000 0.975 91 Y CA -0.471 57.600 58.100 -0.048 0.000 1.089 91 Y CB 1.993 40.406 38.460 -0.078 0.000 1.192 91 Y HN 0.801 nan 8.280 nan 0.000 0.454 92 G N 0.763 109.600 108.800 0.061 0.000 2.557 92 G HA2 0.370 4.332 3.960 0.004 0.000 0.302 92 G HA3 0.370 4.332 3.960 0.004 0.000 0.302 92 G C 0.532 175.470 174.900 0.063 0.000 1.311 92 G CA -0.675 44.425 45.100 0.000 0.000 1.030 92 G HN 0.516 nan 8.290 nan 0.000 0.509 93 V N 0.334 120.281 119.914 0.056 0.000 2.427 93 V HA 0.098 4.221 4.120 0.004 0.000 0.248 93 V C 1.841 178.056 176.094 0.200 0.000 1.051 93 V CA 2.080 64.497 62.300 0.195 0.000 1.048 93 V CB -0.394 31.503 31.823 0.123 0.000 0.666 93 V HN 0.799 nan 8.190 nan 0.000 0.456 94 A N 0.457 123.337 122.820 0.099 0.000 2.978 94 A HA 0.536 4.859 4.320 0.004 0.000 0.341 94 A C -1.560 176.061 177.584 0.061 0.000 1.105 94 A CA -0.967 51.118 52.037 0.081 0.000 0.819 94 A CB 0.428 19.453 19.000 0.041 0.000 1.080 94 A HN 0.304 nan 8.150 nan 0.000 0.476 95 P HA -0.049 nan 4.420 nan 0.000 0.233 95 P C -0.044 177.286 177.300 0.051 0.000 1.167 95 P CA 0.903 64.047 63.100 0.074 0.000 0.770 95 P CB 0.403 32.186 31.700 0.139 0.000 0.837 96 D N -0.458 119.970 120.400 0.047 0.000 2.349 96 D HA 0.154 4.797 4.640 0.004 0.000 0.214 96 D C 1.065 177.371 176.300 0.011 0.000 1.063 96 D CA 0.034 54.053 54.000 0.031 0.000 0.847 96 D CB 0.305 41.125 40.800 0.033 0.000 0.933 96 D HN 0.114 nan 8.370 nan 0.000 0.513 97 A N 0.890 123.710 122.820 0.001 0.000 2.346 97 A HA 0.197 4.520 4.320 0.004 0.000 0.252 97 A C 0.057 177.623 177.584 -0.029 0.000 1.089 97 A CA -0.163 51.856 52.037 -0.030 0.000 0.797 97 A CB 0.505 19.481 19.000 -0.041 0.000 1.047 97 A HN -0.146 nan 8.150 nan 0.000 0.494 98 D N 0.357 120.720 120.400 -0.061 0.000 2.198 98 D HA 0.416 5.058 4.640 0.004 0.000 0.245 98 D C -0.690 175.582 176.300 -0.046 0.000 1.079 98 D CA -0.056 53.933 54.000 -0.017 0.000 0.854 98 D CB 1.580 42.387 40.800 0.010 0.000 1.148 98 D HN 0.307 nan 8.370 nan 0.000 0.456 99 L N 3.094 124.357 121.223 0.067 0.000 2.276 99 L HA 0.372 4.715 4.340 0.004 0.000 0.286 99 L C -1.372 175.692 176.870 0.323 0.000 1.061 99 L CA -0.525 54.371 54.840 0.092 0.000 0.807 99 L CB 0.513 42.619 42.059 0.079 0.000 1.177 99 L HN 0.252 nan 8.230 nan 0.000 0.429 100 W N 5.556 126.809 121.300 -0.078 0.000 2.282 100 W HA 0.624 5.286 4.660 0.004 0.000 0.322 100 W C -0.143 176.317 176.519 -0.099 0.000 1.011 100 W CA -1.445 55.835 57.345 -0.109 0.000 1.392 100 W CB 0.968 30.217 29.460 -0.351 0.000 1.215 100 W HN 0.708 nan 8.180 nan 0.000 0.394 101 A N 5.012 128.010 122.820 0.296 0.000 2.415 101 A HA 0.460 4.783 4.320 0.004 0.000 0.309 101 A C -1.085 176.795 177.584 0.494 0.000 1.356 101 A CA -0.224 51.975 52.037 0.271 0.000 0.998 101 A CB -0.326 18.787 19.000 0.188 0.000 1.145 101 A HN 0.592 nan 8.150 nan 0.000 0.545 102 Y N 2.242 122.675 120.300 0.222 0.000 2.356 102 Y HA 0.257 4.809 4.550 0.004 0.000 0.334 102 Y C 0.604 176.648 175.900 0.239 0.000 0.958 102 Y CA -0.827 57.454 58.100 0.302 0.000 1.196 102 Y CB 1.479 40.096 38.460 0.262 0.000 1.137 102 Y HN 0.655 nan 8.280 nan 0.000 0.485 103 K N 3.784 124.411 120.400 0.379 0.000 2.310 103 K HA 0.227 4.549 4.320 0.004 0.000 0.290 103 K C 0.446 177.207 176.600 0.267 0.000 1.077 103 K CA -0.158 56.269 56.287 0.233 0.000 0.922 103 K CB 0.652 33.231 32.500 0.130 0.000 1.057 103 K HN 0.657 nan 8.250 nan 0.000 0.479 104 V N 2.753 122.778 119.914 0.184 0.000 3.604 104 V HA 0.298 4.420 4.120 0.004 0.000 0.277 104 V C -0.010 176.130 176.094 0.078 0.000 1.399 104 V CA -0.286 62.101 62.300 0.145 0.000 1.034 104 V CB -0.097 31.776 31.823 0.082 0.000 0.824 104 V HN 0.478 nan 8.190 nan 0.000 0.439 105 L N 1.720 122.967 121.223 0.040 0.000 2.325 105 L HA 0.565 4.907 4.340 0.004 0.000 0.278 105 L C -0.020 176.828 176.870 -0.037 0.000 1.023 105 L CA -0.788 54.034 54.840 -0.030 0.000 0.811 105 L CB 1.954 43.978 42.059 -0.058 0.000 1.249 105 L HN 0.113 nan 8.230 nan 0.000 0.431 106 L N 1.400 122.577 121.223 -0.076 0.000 2.461 106 L HA 0.020 4.362 4.340 0.004 0.000 0.259 106 L C 1.104 177.921 176.870 -0.088 0.000 1.248 106 L CA -0.293 54.507 54.840 -0.068 0.000 0.823 106 L CB 0.327 42.335 42.059 -0.086 0.000 1.111 106 L HN 0.650 nan 8.230 nan 0.000 0.516 107 D N -0.430 119.918 120.400 -0.086 0.000 2.263 107 D HA -0.132 4.510 4.640 0.004 0.000 0.208 107 D C 2.098 178.325 176.300 -0.121 0.000 0.971 107 D CA 1.515 55.443 54.000 -0.119 0.000 0.867 107 D CB -0.022 40.710 40.800 -0.112 0.000 0.929 107 D HN 0.648 nan 8.370 nan 0.000 0.492 108 S N -0.642 114.997 115.700 -0.101 0.000 2.474 108 S HA 0.053 4.525 4.470 0.004 0.000 0.235 108 S C 1.876 176.406 174.600 -0.116 0.000 0.997 108 S CA 1.131 59.274 58.200 -0.095 0.000 0.949 108 S CB -0.010 63.138 63.200 -0.087 0.000 0.766 108 S HN 0.351 nan 8.310 nan 0.000 0.517 109 G N 0.647 109.362 108.800 -0.142 0.000 2.176 109 G HA2 -0.225 3.737 3.960 0.004 0.000 0.232 109 G HA3 -0.225 3.737 3.960 0.004 0.000 0.232 109 G C 0.148 174.939 174.900 -0.182 0.000 0.986 109 G CA 0.188 45.176 45.100 -0.187 0.000 0.643 109 G HN 1.451 nan 8.290 nan 0.000 0.522 110 S N -0.506 115.094 115.700 -0.167 0.000 2.621 110 S HA 0.916 5.388 4.470 0.004 0.000 0.302 110 S C 0.267 174.726 174.600 -0.234 0.000 1.093 110 S CA 0.300 58.390 58.200 -0.183 0.000 1.017 110 S CB 2.607 65.701 63.200 -0.178 0.000 1.077 110 S HN 1.717 nan 8.310 nan 0.000 0.517 111 G N -0.303 108.350 108.800 -0.245 0.000 2.818 111 G HA2 0.645 4.608 3.960 0.004 0.000 0.286 111 G HA3 0.645 4.608 3.960 0.004 0.000 0.286 111 G C -1.941 172.739 174.900 -0.367 0.000 1.364 111 G CA -0.943 43.994 45.100 -0.271 0.000 0.938 111 G HN 0.666 nan 8.290 nan 0.000 0.490 112 Y N -0.111 120.197 120.300 0.014 0.000 2.387 112 Y HA 0.344 4.897 4.550 0.004 0.000 0.336 112 Y C 1.713 177.623 175.900 0.018 0.000 1.067 112 Y CA -0.460 57.648 58.100 0.013 0.000 1.114 112 Y CB 2.501 40.969 38.460 0.013 0.000 1.208 112 Y HN 0.445 nan 8.280 nan 0.000 0.458 113 S N 0.725 116.529 115.700 0.175 0.000 2.382 113 S HA -0.207 4.265 4.470 0.004 0.000 0.228 113 S C 1.602 176.255 174.600 0.089 0.000 1.027 113 S CA 1.649 59.910 58.200 0.101 0.000 0.991 113 S CB -0.257 62.987 63.200 0.073 0.000 0.823 113 S HN 0.912 nan 8.310 nan 0.000 0.469 114 D N 1.805 122.262 120.400 0.095 0.000 2.144 114 D HA -0.162 4.480 4.640 0.004 0.000 0.199 114 D C 1.041 177.389 176.300 0.080 0.000 0.984 114 D CA 1.170 55.208 54.000 0.063 0.000 0.834 114 D CB -0.649 40.170 40.800 0.033 0.000 0.955 114 D HN 0.213 nan 8.370 nan 0.000 0.465 115 D N 0.610 121.085 120.400 0.124 0.000 2.117 115 D HA -0.045 4.597 4.640 0.004 0.000 0.198 115 D C 2.392 178.736 176.300 0.074 0.000 0.982 115 D CA 0.539 54.627 54.000 0.147 0.000 0.828 115 D CB -0.300 40.622 40.800 0.204 0.000 0.967 115 D HN 0.339 nan 8.370 nan 0.000 0.464 116 I N 1.272 121.877 120.570 0.059 0.000 2.179 116 I HA -0.272 3.901 4.170 0.004 0.000 0.242 116 I C 2.486 178.596 176.117 -0.012 0.000 1.088 116 I CA 1.178 62.486 61.300 0.013 0.000 1.357 116 I CB -0.262 37.762 38.000 0.040 0.000 1.051 116 I HN -0.072 nan 8.210 nan 0.000 0.409 117 A N 0.730 123.561 122.820 0.018 0.000 1.908 117 A HA -0.193 4.130 4.320 0.004 0.000 0.218 117 A C 2.547 180.129 177.584 -0.003 0.000 1.181 117 A CA 1.976 54.023 52.037 0.017 0.000 0.627 117 A CB -0.924 18.089 19.000 0.023 0.000 0.818 117 A HN 0.444 nan 8.150 nan 0.000 0.445 118 A N -0.245 122.575 122.820 0.000 0.000 1.902 118 A HA 0.147 4.470 4.320 0.004 0.000 0.217 118 A C 2.485 180.011 177.584 -0.096 0.000 1.181 118 A CA 2.133 54.188 52.037 0.030 0.000 0.623 118 A CB -0.945 18.144 19.000 0.148 0.000 0.818 118 A HN 1.068 nan 8.150 nan 0.000 0.443 119 A N -0.204 122.340 122.820 -0.460 0.000 1.930 119 A HA -0.012 4.311 4.320 0.004 0.000 0.217 119 A C 2.093 179.591 177.584 -0.144 0.000 1.175 119 A CA 1.359 52.827 52.037 -0.947 0.000 0.627 119 A CB -0.558 17.801 19.000 -1.069 0.000 0.815 119 A HN 0.489 nan 8.150 nan 0.000 0.443 120 I N -0.800 119.755 120.570 -0.026 0.000 2.179 120 I HA -0.285 3.887 4.170 0.004 0.000 0.242 120 I C 2.763 178.993 176.117 0.188 0.000 1.088 120 I CA 1.537 62.898 61.300 0.101 0.000 1.357 120 I CB -0.302 37.756 38.000 0.095 0.000 1.051 120 I HN 0.263 nan 8.210 nan 0.000 0.409 121 R N -0.731 119.866 120.500 0.162 0.000 2.115 121 R HA -0.169 4.173 4.340 0.004 0.000 0.230 121 R C 2.428 178.905 176.300 0.295 0.000 1.111 121 R CA 1.031 57.270 56.100 0.232 0.000 0.976 121 R CB -0.499 29.782 30.300 -0.032 0.000 0.870 121 R HN 0.485 nan 8.270 nan 0.000 0.445 122 H N 0.468 119.646 119.070 0.180 0.000 2.357 122 H HA -0.024 4.535 4.556 0.004 0.000 0.301 122 H C 1.840 177.380 175.328 0.353 0.000 1.082 122 H CA 1.603 57.796 56.048 0.242 0.000 1.342 122 H CB 0.186 30.108 29.762 0.266 0.000 1.389 122 H HN 0.244 nan 8.280 nan 0.000 0.511 123 A N 1.223 124.321 122.820 0.464 0.000 1.908 123 A HA -0.153 4.170 4.320 0.004 0.000 0.218 123 A C 2.699 180.484 177.584 0.336 0.000 1.181 123 A CA 1.917 54.260 52.037 0.511 0.000 0.627 123 A CB -1.066 18.175 19.000 0.401 0.000 0.818 123 A HN 0.570 nan 8.150 nan 0.000 0.445 124 A N -0.077 122.892 122.820 0.248 0.000 1.902 124 A HA -0.183 4.140 4.320 0.004 0.000 0.217 124 A C 1.771 179.429 177.584 0.123 0.000 1.181 124 A CA 1.881 54.017 52.037 0.165 0.000 0.623 124 A CB -0.597 18.499 19.000 0.160 0.000 0.818 124 A HN 0.463 nan 8.150 nan 0.000 0.443 125 D N -0.470 120.016 120.400 0.143 0.000 2.144 125 D HA -0.122 4.520 4.640 0.004 0.000 0.199 125 D C 2.123 178.422 176.300 -0.002 0.000 0.984 125 D CA 1.071 55.113 54.000 0.070 0.000 0.834 125 D CB -0.241 40.596 40.800 0.062 0.000 0.955 125 D HN 0.401 nan 8.370 nan 0.000 0.465 126 Q N 0.254 120.029 119.800 -0.041 0.000 2.123 126 Q HA 0.019 4.361 4.340 0.004 0.000 0.199 126 Q C 2.222 178.348 176.000 0.210 0.000 0.966 126 Q CA 0.874 56.665 55.803 -0.020 0.000 0.845 126 Q CB -0.310 28.300 28.738 -0.213 0.000 0.907 126 Q HN 0.233 nan 8.270 nan 0.000 0.439 127 A N 0.678 123.675 122.820 0.295 0.000 1.883 127 A HA -0.189 4.133 4.320 0.004 0.000 0.217 127 A C 2.352 179.979 177.584 0.072 0.000 1.186 127 A CA 2.173 54.319 52.037 0.181 0.000 0.624 127 A CB -0.905 18.138 19.000 0.071 0.000 0.822 127 A HN 0.382 nan 8.150 nan 0.000 0.444 128 T N 0.185 114.765 114.554 0.043 0.000 2.777 128 T HA 0.023 4.375 4.350 0.004 0.000 0.266 128 T C 2.232 176.942 174.700 0.018 0.000 1.040 128 T CA 1.563 63.670 62.100 0.011 0.000 1.141 128 T CB -0.469 68.398 68.868 -0.002 0.000 0.868 128 T HN 0.606 nan 8.240 nan 0.000 0.444 129 A N 1.807 124.643 122.820 0.026 0.000 1.902 129 A HA -0.116 4.206 4.320 0.004 0.000 0.217 129 A C 2.585 180.183 177.584 0.024 0.000 1.181 129 A CA 2.172 54.219 52.037 0.017 0.000 0.623 129 A CB -1.093 17.909 19.000 0.003 0.000 0.818 129 A HN 0.624 nan 8.150 nan 0.000 0.443 130 T N -4.309 110.275 114.554 0.050 0.000 3.067 130 T HA 0.367 4.719 4.350 0.004 0.000 0.257 130 T C 1.396 176.114 174.700 0.030 0.000 1.105 130 T CA 1.108 63.242 62.100 0.058 0.000 1.104 130 T CB -0.213 68.733 68.868 0.130 0.000 0.925 130 T HN 1.758 nan 8.240 nan 0.000 0.498 131 G N 1.893 110.701 108.800 0.012 0.000 2.198 131 G HA2 -0.191 3.772 3.960 0.004 0.000 0.257 131 G HA3 -0.191 3.772 3.960 0.004 0.000 0.257 131 G C 0.042 174.906 174.900 -0.060 0.000 1.042 131 G CA 0.279 45.365 45.100 -0.023 0.000 0.791 131 G HN 1.117 nan 8.290 nan 0.000 0.502 132 T N -1.574 112.942 114.554 -0.063 0.000 2.886 132 T HA 0.662 5.014 4.350 0.004 0.000 0.292 132 T C -0.293 174.249 174.700 -0.262 0.000 1.012 132 T CA -1.164 60.855 62.100 -0.136 0.000 0.982 132 T CB 2.462 71.279 68.868 -0.084 0.000 1.018 132 T HN 0.133 nan 8.240 nan 0.000 0.451 133 K N 2.593 122.712 120.400 -0.469 0.000 2.412 133 K HA 0.448 4.771 4.320 0.004 0.000 0.281 133 K C -0.045 176.175 176.600 -0.633 0.000 1.027 133 K CA 0.009 55.820 56.287 -0.794 0.000 0.989 133 K CB 0.533 32.098 32.500 -1.558 0.000 0.935 133 K HN 0.765 nan 8.250 nan 0.000 0.475 134 T N 3.115 117.405 114.554 -0.440 0.000 2.916 134 T HA 0.562 4.915 4.350 0.004 0.000 0.298 134 T C 0.035 174.724 174.700 -0.019 0.000 1.031 134 T CA -0.619 61.285 62.100 -0.327 0.000 0.993 134 T CB 1.211 69.864 68.868 -0.358 0.000 1.045 134 T HN 0.321 nan 8.240 nan 0.000 0.454 135 I N 3.005 123.537 120.570 -0.063 0.000 2.406 135 I HA 0.458 4.631 4.170 0.004 0.000 0.290 135 I C -0.391 175.691 176.117 -0.059 0.000 0.999 135 I CA -0.834 60.479 61.300 0.022 0.000 1.124 135 I CB 1.585 39.612 38.000 0.046 0.000 1.289 135 I HN 0.469 nan 8.210 nan 0.000 0.441 136 I N 4.805 125.369 120.570 -0.010 0.000 2.342 136 I HA 0.183 4.355 4.170 0.004 0.000 0.291 136 I C 0.322 176.442 176.117 0.005 0.000 1.010 136 I CA 0.128 61.425 61.300 -0.005 0.000 1.308 136 I CB 1.412 39.436 38.000 0.041 0.000 1.400 136 I HN 0.480 nan 8.210 nan 0.000 0.488 137 S N 7.966 123.665 115.700 -0.002 0.000 2.596 137 S HA 0.588 5.060 4.470 0.004 0.000 0.318 137 S C -0.504 174.117 174.600 0.035 0.000 1.097 137 S CA -0.702 57.505 58.200 0.012 0.000 1.080 137 S CB 0.506 63.704 63.200 -0.004 0.000 0.991 137 S HN 0.503 nan 8.310 nan 0.000 0.471 138 M N 3.971 123.600 119.600 0.049 0.000 2.027 138 M HA 0.271 4.754 4.480 0.004 0.000 0.329 138 M C -0.232 176.118 176.300 0.083 0.000 0.971 138 M CA -0.284 55.057 55.300 0.068 0.000 0.933 138 M CB 1.497 34.136 32.600 0.065 0.000 1.392 138 M HN 0.428 nan 8.290 nan 0.000 0.394 139 S N 4.996 120.764 115.700 0.114 0.000 4.120 139 S HA 0.458 4.931 4.470 0.004 0.000 0.196 139 S C -0.556 174.161 174.600 0.194 0.000 1.447 139 S CA -0.523 57.773 58.200 0.159 0.000 0.939 139 S CB -0.891 62.412 63.200 0.172 0.000 1.496 139 S HN 0.563 nan 8.310 nan 0.000 0.460 140 L N -2.026 119.265 121.223 0.113 0.000 2.775 140 L HA 1.063 5.406 4.340 0.004 0.000 0.263 140 L C -0.457 176.451 176.870 0.065 0.000 1.017 140 L CA -0.681 54.201 54.840 0.070 0.000 0.891 140 L CB 1.002 43.090 42.059 0.048 0.000 1.482 140 L HN 0.202 nan 8.230 nan 0.000 0.410 141 G N -0.587 108.244 108.800 0.052 0.000 2.356 141 G HA2 0.604 4.566 3.960 0.004 0.000 0.294 141 G HA3 0.604 4.566 3.960 0.004 0.000 0.294 141 G C -2.024 172.916 174.900 0.067 0.000 1.423 141 G CA -0.058 45.085 45.100 0.071 0.000 0.806 141 G HN 1.152 nan 8.290 nan 0.000 0.527 142 S N -1.298 114.464 115.700 0.103 0.000 2.536 142 S HA 0.612 5.084 4.470 0.004 0.000 0.271 142 S C 1.084 175.781 174.600 0.163 0.000 1.134 142 S CA 0.483 58.744 58.200 0.102 0.000 0.897 142 S CB 1.712 64.961 63.200 0.083 0.000 1.094 142 S HN 0.939 nan 8.310 nan 0.000 0.473 143 S N 1.976 117.755 115.700 0.131 0.000 2.419 143 S HA 0.130 4.603 4.470 0.004 0.000 0.235 143 S C 0.893 175.641 174.600 0.246 0.000 1.019 143 S CA 1.269 59.570 58.200 0.167 0.000 0.982 143 S CB -0.326 62.939 63.200 0.108 0.000 0.789 143 S HN 0.962 nan 8.310 nan 0.000 0.490 144 A N 1.283 124.192 122.820 0.149 0.000 2.337 144 A HA 0.637 4.960 4.320 0.004 0.000 0.331 144 A C -0.050 177.437 177.584 -0.161 0.000 1.137 144 A CA -0.689 51.358 52.037 0.017 0.000 0.807 144 A CB 0.509 19.494 19.000 -0.024 0.000 1.250 144 A HN 0.240 nan 8.150 nan 0.000 0.468 145 N N 1.332 119.639 118.700 -0.654 0.000 2.415 145 N HA 0.093 4.836 4.740 0.004 0.000 0.248 145 N C -0.555 174.791 175.510 -0.274 0.000 1.271 145 N CA 0.253 52.841 53.050 -0.770 0.000 0.913 145 N CB 0.397 38.246 38.487 -1.064 0.000 1.129 145 N HN 0.706 nan 8.380 nan 0.000 0.444 146 N N -0.137 118.471 118.700 -0.153 0.000 2.371 146 N HA 0.083 4.826 4.740 0.004 0.000 0.291 146 N C -0.000 175.486 175.510 -0.040 0.000 1.053 146 N CA -0.296 52.716 53.050 -0.064 0.000 0.870 146 N CB 1.200 39.680 38.487 -0.012 0.000 1.503 146 N HN 0.577 nan 8.380 nan 0.000 0.485 147 S N 3.512 119.191 115.700 -0.035 0.000 2.453 147 S HA -0.039 4.434 4.470 0.004 0.000 0.231 147 S C 1.907 176.509 174.600 0.002 0.000 1.005 147 S CA 0.346 58.535 58.200 -0.019 0.000 0.949 147 S CB -0.238 62.950 63.200 -0.020 0.000 0.774 147 S HN 0.598 nan 8.310 nan 0.000 0.510 148 L N 0.665 121.891 121.223 0.005 0.000 2.017 148 L HA -0.008 4.335 4.340 0.004 0.000 0.208 148 L C 2.617 179.503 176.870 0.026 0.000 1.073 148 L CA 1.394 56.241 54.840 0.012 0.000 0.745 148 L CB -0.718 41.349 42.059 0.014 0.000 0.894 148 L HN 0.289 nan 8.230 nan 0.000 0.432 149 I N 0.035 120.626 120.570 0.034 0.000 2.252 149 I HA -0.251 3.921 4.170 0.004 0.000 0.245 149 I C 2.870 179.028 176.117 0.068 0.000 1.102 149 I CA 1.509 62.841 61.300 0.054 0.000 1.385 149 I CB -0.287 37.752 38.000 0.064 0.000 1.064 149 I HN 0.346 nan 8.210 nan 0.000 0.414 150 S N -0.482 115.253 115.700 0.058 0.000 2.368 150 S HA -0.204 4.268 4.470 0.004 0.000 0.224 150 S C 2.159 176.803 174.600 0.074 0.000 1.029 150 S CA 1.486 59.729 58.200 0.072 0.000 0.988 150 S CB -0.631 62.601 63.200 0.053 0.000 0.838 150 S HN 0.400 nan 8.310 nan 0.000 0.462 151 S N 1.891 117.626 115.700 0.059 0.000 2.382 151 S HA 0.037 4.509 4.470 0.004 0.000 0.228 151 S C 2.103 176.766 174.600 0.105 0.000 1.027 151 S CA 1.165 59.407 58.200 0.070 0.000 0.991 151 S CB -0.913 62.311 63.200 0.040 0.000 0.823 151 S HN 0.775 nan 8.310 nan 0.000 0.469 152 A N 0.796 123.668 122.820 0.087 0.000 1.902 152 A HA 0.010 4.332 4.320 0.004 0.000 0.217 152 A C 2.334 180.033 177.584 0.191 0.000 1.181 152 A CA 1.707 53.815 52.037 0.118 0.000 0.623 152 A CB -1.062 17.982 19.000 0.072 0.000 0.818 152 A HN 0.442 nan 8.150 nan 0.000 0.443 153 V N 1.173 121.178 119.914 0.151 0.000 2.287 153 V HA -0.285 3.837 4.120 0.004 0.000 0.248 153 V C 2.278 178.489 176.094 0.195 0.000 1.053 153 V CA 2.237 64.634 62.300 0.162 0.000 1.027 153 V CB -0.953 30.946 31.823 0.127 0.000 0.646 153 V HN 0.572 nan 8.190 nan 0.000 0.447 154 N N -0.841 117.962 118.700 0.170 0.000 2.188 154 N HA -0.180 4.562 4.740 0.004 0.000 0.184 154 N C 1.703 177.350 175.510 0.227 0.000 1.018 154 N CA 1.595 54.748 53.050 0.172 0.000 0.858 154 N CB -0.509 38.048 38.487 0.117 0.000 0.989 154 N HN 0.663 nan 8.380 nan 0.000 0.426 155 Y N 1.685 122.047 120.300 0.103 0.000 2.097 155 Y HA -0.178 4.375 4.550 0.004 0.000 0.282 155 Y C 2.340 178.304 175.900 0.107 0.000 1.152 155 Y CA 2.004 60.161 58.100 0.095 0.000 1.136 155 Y CB -0.526 37.981 38.460 0.078 0.000 0.975 155 Y HN 0.074 nan 8.280 nan 0.000 0.498 156 A N -0.610 122.350 122.820 0.232 0.000 1.902 156 A HA -0.263 4.059 4.320 0.004 0.000 0.217 156 A C 2.186 179.804 177.584 0.058 0.000 1.181 156 A CA 1.772 53.877 52.037 0.114 0.000 0.623 156 A CB -1.662 17.448 19.000 0.183 0.000 0.818 156 A HN 0.732 nan 8.150 nan 0.000 0.443 157 Y N 1.671 121.992 120.300 0.035 0.000 2.165 157 Y HA -0.263 4.290 4.550 0.004 0.000 0.286 157 Y C 2.991 178.888 175.900 -0.004 0.000 1.155 157 Y CA 2.220 60.334 58.100 0.023 0.000 1.164 157 Y CB -0.225 38.252 38.460 0.029 0.000 0.978 157 Y HN 0.467 nan 8.280 nan 0.000 0.513 158 S N -0.457 115.331 115.700 0.146 0.000 2.419 158 S HA -0.159 4.314 4.470 0.004 0.000 0.233 158 S C 1.629 176.185 174.600 -0.074 0.000 1.016 158 S CA 1.133 59.365 58.200 0.054 0.000 0.974 158 S CB -0.301 62.918 63.200 0.032 0.000 0.786 158 S HN 0.312 nan 8.310 nan 0.000 0.492 159 K N 0.893 121.201 120.400 -0.152 0.000 2.444 159 K HA 0.257 4.580 4.320 0.004 0.000 0.193 159 K C 1.409 177.939 176.600 -0.116 0.000 1.024 159 K CA 0.649 56.837 56.287 -0.164 0.000 1.077 159 K CB -0.374 31.986 32.500 -0.233 0.000 0.833 159 K HN 0.651 nan 8.250 nan 0.000 0.517 160 G N 0.755 109.465 108.800 -0.151 0.000 2.144 160 G HA2 -0.217 3.745 3.960 0.004 0.000 0.218 160 G HA3 -0.217 3.745 3.960 0.004 0.000 0.218 160 G C 0.050 174.915 174.900 -0.059 0.000 0.988 160 G CA -0.015 45.008 45.100 -0.129 0.000 0.659 160 G HN 0.096 nan 8.290 nan 0.000 0.522 161 V N 1.126 120.986 119.914 -0.090 0.000 2.607 161 V HA 0.633 4.755 4.120 0.004 0.000 0.289 161 V C 0.773 176.838 176.094 -0.048 0.000 1.053 161 V CA -0.612 61.694 62.300 0.011 0.000 0.996 161 V CB 1.667 33.506 31.823 0.026 0.000 0.995 161 V HN 0.403 nan 8.190 nan 0.000 0.476 162 L N 5.637 126.890 121.223 0.050 0.000 2.312 162 L HA 0.558 4.901 4.340 0.004 0.000 0.281 162 L C -0.536 176.362 176.870 0.047 0.000 1.070 162 L CA 0.385 55.211 54.840 -0.023 0.000 0.805 162 L CB 1.050 43.022 42.059 -0.146 0.000 1.174 162 L HN 0.492 nan 8.230 nan 0.000 0.434 163 I N 5.384 126.009 120.570 0.091 0.000 2.406 163 I HA 0.469 4.642 4.170 0.004 0.000 0.290 163 I C -0.746 175.399 176.117 0.048 0.000 0.999 163 I CA -0.333 61.017 61.300 0.083 0.000 1.124 163 I CB 1.825 39.899 38.000 0.124 0.000 1.289 163 I HN 0.188 nan 8.210 nan 0.000 0.441 164 V N 5.080 125.011 119.914 0.029 0.000 2.540 164 V HA 0.954 5.077 4.120 0.004 0.000 0.302 164 V C -0.154 175.955 176.094 0.025 0.000 1.035 164 V CA -0.548 61.760 62.300 0.013 0.000 0.873 164 V CB 1.540 33.364 31.823 0.002 0.000 0.992 164 V HN 0.865 nan 8.190 nan 0.000 0.428 165 A N 3.071 125.903 122.820 0.021 0.000 2.572 165 A HA 0.945 5.267 4.320 0.004 0.000 0.295 165 A C -0.278 177.324 177.584 0.030 0.000 1.072 165 A CA -0.244 51.813 52.037 0.033 0.000 0.691 165 A CB 1.577 20.600 19.000 0.038 0.000 1.291 165 A HN 1.536 nan 8.150 nan 0.000 0.404 166 A N 0.344 123.193 122.820 0.049 0.000 2.462 166 A HA 0.536 4.858 4.320 0.004 0.000 0.243 166 A C 1.379 178.985 177.584 0.037 0.000 1.076 166 A CA 0.432 52.502 52.037 0.056 0.000 0.773 166 A CB -0.020 19.031 19.000 0.085 0.000 1.010 166 A HN 2.220 nan 8.150 nan 0.000 0.493 167 A N 1.799 124.639 122.820 0.035 0.000 1.969 167 A HA 0.449 4.771 4.320 0.004 0.000 0.218 167 A C 1.501 179.106 177.584 0.034 0.000 1.169 167 A CA 1.748 53.795 52.037 0.017 0.000 0.635 167 A CB -0.880 18.128 19.000 0.014 0.000 0.810 167 A HN 2.850 nan 8.150 nan 0.000 0.445 168 G N -1.675 107.168 108.800 0.071 0.000 2.497 168 G HA2 0.001 3.964 3.960 0.004 0.000 0.686 168 G HA3 0.001 3.964 3.960 0.004 0.000 0.686 168 G C -0.694 174.286 174.900 0.133 0.000 1.288 168 G CA -0.180 44.971 45.100 0.085 0.000 0.899 168 G HN 0.279 nan 8.290 nan 0.000 0.608 169 N N 0.233 119.011 118.700 0.131 0.000 2.480 169 N HA 0.207 4.950 4.740 0.004 0.000 0.281 169 N C 1.206 176.807 175.510 0.153 0.000 1.381 169 N CA 0.464 53.631 53.050 0.195 0.000 0.903 169 N CB 1.059 39.605 38.487 0.099 0.000 1.274 169 N HN 0.855 nan 8.380 nan 0.000 0.505 170 S N -1.681 114.085 115.700 0.110 0.000 2.568 170 S HA 0.246 4.718 4.470 0.004 0.000 0.232 170 S C 1.087 175.715 174.600 0.046 0.000 0.975 170 S CA -0.678 57.560 58.200 0.064 0.000 0.949 170 S CB 0.467 63.691 63.200 0.040 0.000 0.829 170 S HN 0.209 nan 8.310 nan 0.000 0.479 171 G N 1.230 110.084 108.800 0.089 0.000 2.651 171 G HA2 0.369 4.331 3.960 0.004 0.000 0.260 171 G HA3 0.369 4.331 3.960 0.004 0.000 0.260 171 G C 0.130 175.039 174.900 0.015 0.000 1.216 171 G CA -0.624 44.525 45.100 0.081 0.000 0.913 171 G HN 0.636 nan 8.290 nan 0.000 0.535 172 Y N -1.021 119.276 120.300 -0.005 0.000 2.584 172 Y HA 0.432 4.984 4.550 0.004 0.000 0.254 172 Y C 1.256 177.160 175.900 0.006 0.000 1.177 172 Y CA -0.607 57.491 58.100 -0.003 0.000 1.216 172 Y CB -0.689 37.784 38.460 0.023 0.000 1.172 172 Y HN 0.397 nan 8.280 nan 0.000 0.529 173 S N 0.592 116.228 115.700 -0.107 0.000 2.562 173 S HA -0.011 4.462 4.470 0.004 0.000 0.281 173 S C 0.116 174.749 174.600 0.054 0.000 1.333 173 S CA -0.787 57.393 58.200 -0.034 0.000 1.052 173 S CB 1.043 64.174 63.200 -0.115 0.000 0.884 173 S HN 0.631 nan 8.310 nan 0.000 0.506 174 Q N 1.367 121.222 119.800 0.092 0.000 2.326 174 Q HA 0.291 4.634 4.340 0.004 0.000 0.314 174 Q C 1.250 177.125 176.000 -0.207 0.000 1.091 174 Q CA 1.215 57.002 55.803 -0.027 0.000 0.974 174 Q CB -0.377 28.237 28.738 -0.206 0.000 1.220 174 Q HN 1.574 nan 8.270 nan 0.000 0.398 175 G N 2.419 110.922 108.800 -0.494 0.000 2.160 175 G HA2 -0.270 3.692 3.960 0.004 0.000 0.244 175 G HA3 -0.270 3.692 3.960 0.004 0.000 0.244 175 G C 0.404 175.106 174.900 -0.329 0.000 1.022 175 G CA 0.589 45.157 45.100 -0.886 0.000 0.741 175 G HN 0.826 nan 8.290 nan 0.000 0.508 176 T N -1.910 112.531 114.554 -0.189 0.000 3.060 176 T HA 0.416 4.769 4.350 0.004 0.000 0.249 176 T C 1.486 176.169 174.700 -0.029 0.000 1.079 176 T CA 0.354 62.419 62.100 -0.057 0.000 1.013 176 T CB 0.616 69.470 68.868 -0.024 0.000 0.975 176 T HN 0.812 nan 8.240 nan 0.000 0.518 177 I N 2.454 122.983 120.570 -0.068 0.000 2.845 177 I HA 0.350 4.522 4.170 0.004 0.000 0.296 177 I C 0.837 176.931 176.117 -0.038 0.000 1.216 177 I CA 0.135 61.407 61.300 -0.047 0.000 1.438 177 I CB 0.189 38.152 38.000 -0.061 0.000 1.342 177 I HN 0.342 nan 8.210 nan 0.000 0.577 178 G N 5.848 114.623 108.800 -0.042 0.000 2.705 178 G HA2 0.459 4.421 3.960 0.004 0.000 0.299 178 G HA3 0.459 4.421 3.960 0.004 0.000 0.299 178 G C -1.818 172.991 174.900 -0.152 0.000 1.315 178 G CA -0.463 44.637 45.100 0.001 0.000 1.045 178 G HN 0.563 nan 8.290 nan 0.000 0.517 179 Y N -0.357 119.975 120.300 0.054 0.000 2.409 179 Y HA 0.393 4.946 4.550 0.004 0.000 0.339 179 Y C -1.329 174.596 175.900 0.043 0.000 1.033 179 Y CA -2.011 56.117 58.100 0.048 0.000 1.094 179 Y CB 2.921 41.408 38.460 0.044 0.000 1.210 179 Y HN 0.297 nan 8.280 nan 0.000 0.456 180 P HA 0.018 nan 4.420 nan 0.000 0.249 180 P C 1.227 178.557 177.300 0.048 0.000 1.229 180 P CA 0.829 64.032 63.100 0.171 0.000 0.788 180 P CB 0.274 32.052 31.700 0.130 0.000 1.072 181 G N 1.826 110.616 108.800 -0.017 0.000 2.505 181 G HA2 -0.312 3.650 3.960 0.004 0.000 0.220 181 G HA3 -0.312 3.650 3.960 0.004 0.000 0.220 181 G C 1.647 176.464 174.900 -0.139 0.000 1.145 181 G CA 0.966 46.029 45.100 -0.062 0.000 0.761 181 G HN 0.364 nan 8.290 nan 0.000 0.571 182 A N -0.219 122.397 122.820 -0.341 0.000 2.209 182 A HA 0.393 4.715 4.320 0.004 0.000 0.212 182 A C 1.192 178.638 177.584 -0.230 0.000 1.158 182 A CA -0.029 51.750 52.037 -0.429 0.000 0.742 182 A CB -0.225 18.201 19.000 -0.957 0.000 0.790 182 A HN 0.349 nan 8.150 nan 0.000 0.472 183 L N -0.370 120.813 121.223 -0.068 0.000 2.456 183 L HA 0.096 4.438 4.340 0.004 0.000 0.272 183 L C -1.325 175.545 176.870 -0.000 0.000 1.189 183 L CA -1.475 53.407 54.840 0.069 0.000 0.846 183 L CB 0.448 42.575 42.059 0.114 0.000 1.111 183 L HN 0.058 nan 8.230 nan 0.000 0.475 184 P HA -0.131 nan 4.420 nan 0.000 0.217 184 P C 0.602 177.839 177.300 -0.106 0.000 1.148 184 P CA 1.231 64.303 63.100 -0.047 0.000 0.828 184 P CB 0.159 31.834 31.700 -0.042 0.000 0.783 185 N N -1.211 117.417 118.700 -0.120 0.000 2.322 185 N HA 0.155 4.898 4.740 0.004 0.000 0.194 185 N C 0.247 175.719 175.510 -0.064 0.000 1.126 185 N CA 0.140 53.056 53.050 -0.224 0.000 0.845 185 N CB 0.095 38.424 38.487 -0.263 0.000 0.976 185 N HN 0.060 nan 8.380 nan 0.000 0.475 186 A N 0.321 123.127 122.820 -0.024 0.000 2.337 186 A HA 0.620 4.942 4.320 0.004 0.000 0.329 186 A C -0.144 177.424 177.584 -0.027 0.000 1.146 186 A CA -0.592 51.450 52.037 0.009 0.000 0.800 186 A CB 0.926 19.941 19.000 0.024 0.000 1.220 186 A HN 0.127 nan 8.150 nan 0.000 0.472 187 I N 2.466 123.022 120.570 -0.024 0.000 2.308 187 I HA 0.316 4.488 4.170 0.004 0.000 0.293 187 I C 0.868 176.953 176.117 -0.053 0.000 1.078 187 I CA 0.168 61.431 61.300 -0.062 0.000 1.292 187 I CB 1.054 39.016 38.000 -0.064 0.000 1.423 187 I HN 0.683 nan 8.210 nan 0.000 0.493 188 A N 7.076 129.854 122.820 -0.070 0.000 2.362 188 A HA 0.578 4.901 4.320 0.004 0.000 0.276 188 A C -0.247 177.309 177.584 -0.048 0.000 1.153 188 A CA -0.334 51.672 52.037 -0.052 0.000 0.813 188 A CB 0.486 19.450 19.000 -0.060 0.000 1.081 188 A HN 0.483 nan 8.150 nan 0.000 0.507 189 V N 2.590 122.493 119.914 -0.020 0.000 2.384 189 V HA 0.590 4.712 4.120 0.004 0.000 0.287 189 V C 0.674 176.767 176.094 -0.001 0.000 1.020 189 V CA -0.293 61.999 62.300 -0.012 0.000 0.850 189 V CB 1.076 32.904 31.823 0.008 0.000 0.987 189 V HN 1.135 nan 8.190 nan 0.000 0.436 190 A N 3.985 126.792 122.820 -0.021 0.000 2.293 190 A HA 0.887 5.209 4.320 0.004 0.000 0.302 190 A C 0.313 177.871 177.584 -0.045 0.000 1.119 190 A CA -0.197 51.823 52.037 -0.028 0.000 0.823 190 A CB 0.974 19.942 19.000 -0.053 0.000 1.097 190 A HN 1.274 nan 8.150 nan 0.000 0.491 191 A N 1.505 124.302 122.820 -0.039 0.000 2.274 191 A HA 0.620 4.942 4.320 0.004 0.000 0.309 191 A C -0.323 177.189 177.584 -0.120 0.000 1.226 191 A CA -0.394 51.621 52.037 -0.037 0.000 0.853 191 A CB 0.022 19.090 19.000 0.113 0.000 1.146 191 A HN 0.768 nan 8.150 nan 0.000 0.518 192 L N 2.437 123.582 121.223 -0.130 0.000 2.325 192 L HA 0.429 4.771 4.340 0.004 0.000 0.279 192 L C 0.686 177.609 176.870 0.089 0.000 1.054 192 L CA -0.507 54.274 54.840 -0.098 0.000 0.804 192 L CB 1.397 43.298 42.059 -0.263 0.000 1.200 192 L HN 0.923 nan 8.230 nan 0.000 0.436 193 E N 1.220 121.456 120.200 0.060 0.000 2.227 193 E HA 0.176 4.529 4.350 0.004 0.000 0.268 193 E C -0.579 175.979 176.600 -0.070 0.000 0.990 193 E CA -0.890 55.548 56.400 0.064 0.000 0.856 193 E CB 1.257 30.949 29.700 -0.013 0.000 1.159 193 E HN 0.367 nan 8.360 nan 0.000 0.401 194 N N 1.684 120.115 118.700 -0.448 0.000 3.303 194 N HA 0.140 4.882 4.740 0.004 0.000 0.304 194 N C -1.732 173.578 175.510 -0.333 0.000 1.302 194 N CA -0.124 52.490 53.050 -0.728 0.000 1.213 194 N CB -0.111 37.456 38.487 -1.534 0.000 1.481 194 N HN 0.350 nan 8.380 nan 0.000 0.546 195 V N 1.130 120.941 119.914 -0.173 0.000 2.841 195 V HA 0.371 4.494 4.120 0.004 0.000 0.310 195 V C -0.570 175.431 176.094 -0.156 0.000 1.090 195 V CA -1.016 61.189 62.300 -0.159 0.000 0.930 195 V CB 2.292 34.035 31.823 -0.134 0.000 1.014 195 V HN 0.189 nan 8.190 nan 0.000 0.425 196 Q N 3.251 122.943 119.800 -0.181 0.000 2.256 196 Q HA 0.597 4.940 4.340 0.004 0.000 0.257 196 Q C -0.784 175.128 176.000 -0.147 0.000 0.936 196 Q CA -0.263 55.424 55.803 -0.193 0.000 0.903 196 Q CB 2.472 31.084 28.738 -0.210 0.000 1.263 196 Q HN 0.794 nan 8.270 nan 0.000 0.440 197 Q N 1.851 121.571 119.800 -0.134 0.000 2.340 197 Q HA 0.230 4.573 4.340 0.004 0.000 0.276 197 Q C -0.790 175.148 176.000 -0.102 0.000 1.048 197 Q CA -0.358 55.370 55.803 -0.124 0.000 0.832 197 Q CB 1.129 29.776 28.738 -0.153 0.000 1.373 197 Q HN 0.628 nan 8.270 nan 0.000 0.409 198 N N 1.773 120.421 118.700 -0.088 0.000 2.725 198 N HA -0.238 4.505 4.740 0.004 0.000 0.249 198 N C 0.453 175.930 175.510 -0.054 0.000 1.103 198 N CA 1.685 54.695 53.050 -0.066 0.000 0.707 198 N CB -1.333 37.115 38.487 -0.065 0.000 1.043 198 N HN 1.094 nan 8.380 nan 0.000 0.553 199 G N -1.858 106.901 108.800 -0.067 0.000 2.162 199 G HA2 -0.321 3.641 3.960 0.004 0.000 0.260 199 G HA3 -0.321 3.641 3.960 0.004 0.000 0.260 199 G C 0.233 175.096 174.900 -0.061 0.000 0.976 199 G CA 1.667 46.730 45.100 -0.062 0.000 0.655 199 G HN 1.278 nan 8.290 nan 0.000 0.533 200 T N -3.060 111.454 114.554 -0.066 0.000 2.838 200 T HA 0.655 5.007 4.350 0.004 0.000 0.292 200 T C 0.164 174.815 174.700 -0.081 0.000 1.113 200 T CA -0.948 61.134 62.100 -0.030 0.000 1.008 200 T CB 1.696 70.599 68.868 0.058 0.000 1.259 200 T HN 0.416 nan 8.240 nan 0.000 0.520 201 Y N 0.762 121.078 120.300 0.027 0.000 2.652 201 Y HA 0.300 4.853 4.550 0.004 0.000 0.344 201 Y C 1.428 177.281 175.900 -0.077 0.000 1.254 201 Y CA 0.017 58.103 58.100 -0.022 0.000 1.480 201 Y CB 0.483 38.929 38.460 -0.022 0.000 1.345 201 Y HN 0.568 nan 8.280 nan 0.000 0.617 202 R N 1.519 122.050 120.500 0.051 0.000 2.346 202 R HA 0.501 4.843 4.340 0.004 0.000 0.311 202 R C -1.463 174.786 176.300 -0.085 0.000 0.983 202 R CA -0.711 55.352 56.100 -0.063 0.000 0.880 202 R CB 0.808 31.037 30.300 -0.118 0.000 1.100 202 R HN 0.537 nan 8.270 nan 0.000 0.453 203 V N 4.057 123.892 119.914 -0.132 0.000 2.585 203 V HA 0.109 4.231 4.120 0.004 0.000 0.296 203 V C 0.771 176.738 176.094 -0.212 0.000 1.035 203 V CA -0.090 62.111 62.300 -0.165 0.000 1.084 203 V CB 0.877 32.600 31.823 -0.167 0.000 0.953 203 V HN 0.947 nan 8.190 nan 0.000 0.483 204 A N 3.585 126.231 122.820 -0.290 0.000 2.445 204 A HA 0.166 4.488 4.320 0.004 0.000 0.242 204 A C 1.131 178.482 177.584 -0.388 0.000 1.075 204 A CA -0.308 51.473 52.037 -0.426 0.000 0.777 204 A CB -0.023 18.465 19.000 -0.854 0.000 1.013 204 A HN 0.904 nan 8.150 nan 0.000 0.493 205 D N 0.274 120.560 120.400 -0.191 0.000 2.149 205 D HA -0.191 4.452 4.640 0.004 0.000 0.198 205 D C 1.504 177.879 176.300 0.125 0.000 0.990 205 D CA 2.454 56.503 54.000 0.082 0.000 0.839 205 D CB -0.358 40.596 40.800 0.257 0.000 0.948 205 D HN 0.855 nan 8.370 nan 0.000 0.460 206 Y N 0.048 120.440 120.300 0.154 0.000 2.509 206 Y HA 0.173 4.725 4.550 0.004 0.000 0.293 206 Y C 1.107 177.061 175.900 0.090 0.000 1.133 206 Y CA -0.185 57.983 58.100 0.113 0.000 1.283 206 Y CB -0.806 37.703 38.460 0.082 0.000 1.001 206 Y HN -0.275 nan 8.280 nan 0.000 0.555 207 S N 1.401 117.002 115.700 -0.166 0.000 2.533 207 S HA 0.165 4.638 4.470 0.004 0.000 0.282 207 S C 0.272 174.902 174.600 0.050 0.000 1.304 207 S CA -0.488 57.706 58.200 -0.010 0.000 1.063 207 S CB 0.051 63.154 63.200 -0.161 0.000 0.881 207 S HN 0.464 nan 8.310 nan 0.000 0.493 208 S N 3.680 119.425 115.700 0.076 0.000 2.562 208 S HA 0.299 4.772 4.470 0.004 0.000 0.281 208 S C 0.148 174.758 174.600 0.016 0.000 1.333 208 S CA -0.366 57.861 58.200 0.046 0.000 1.052 208 S CB 0.343 63.565 63.200 0.037 0.000 0.884 208 S HN 0.619 nan 8.310 nan 0.000 0.506 209 R N 1.065 121.577 120.500 0.020 0.000 2.540 209 R HA 0.623 4.965 4.340 0.004 0.000 0.287 209 R C 0.979 177.278 176.300 -0.001 0.000 0.980 209 R CA -0.125 56.006 56.100 0.052 0.000 0.966 209 R CB 0.745 31.153 30.300 0.179 0.000 1.106 209 R HN 0.725 nan 8.270 nan 0.000 0.480 210 G N 0.658 109.504 108.800 0.078 0.000 2.546 210 G HA2 0.170 4.132 3.960 0.004 0.000 0.239 210 G HA3 0.170 4.132 3.960 0.004 0.000 0.239 210 G C -0.996 173.771 174.900 -0.222 0.000 1.476 210 G CA -0.023 45.059 45.100 -0.030 0.000 1.064 210 G HN 0.443 nan 8.290 nan 0.000 0.561 211 Y N -1.316 119.005 120.300 0.035 0.000 2.429 211 Y HA 0.407 4.960 4.550 0.004 0.000 0.342 211 Y C 1.370 177.166 175.900 -0.174 0.000 1.004 211 Y CA -0.693 57.336 58.100 -0.120 0.000 1.075 211 Y CB 2.165 40.590 38.460 -0.058 0.000 1.214 211 Y HN 0.236 nan 8.280 nan 0.000 0.455 212 I N 0.401 120.850 120.570 -0.202 0.000 2.208 212 I HA -0.330 3.842 4.170 0.004 0.000 0.245 212 I C 2.393 178.503 176.117 -0.012 0.000 1.097 212 I CA 1.816 63.020 61.300 -0.160 0.000 1.363 212 I CB -0.199 37.678 38.000 -0.205 0.000 1.051 212 I HN 0.700 nan 8.210 nan 0.000 0.413 213 S N 0.139 115.848 115.700 0.015 0.000 2.383 213 S HA -0.198 4.274 4.470 0.004 0.000 0.229 213 S C 1.921 176.533 174.600 0.020 0.000 1.030 213 S CA 2.238 60.444 58.200 0.010 0.000 1.002 213 S CB -0.375 62.823 63.200 -0.002 0.000 0.829 213 S HN 0.630 nan 8.310 nan 0.000 0.467 214 T N -1.142 113.439 114.554 0.045 0.000 3.069 214 T HA 0.650 5.003 4.350 0.004 0.000 0.252 214 T C 0.356 175.094 174.700 0.063 0.000 1.053 214 T CA 0.238 62.367 62.100 0.047 0.000 0.964 214 T CB 0.212 69.107 68.868 0.045 0.000 1.005 214 T HN 0.413 nan 8.240 nan 0.000 0.532 215 A N 0.198 123.061 122.820 0.073 0.000 2.340 215 A HA 0.704 5.026 4.320 0.004 0.000 0.268 215 A C 1.449 179.032 177.584 -0.003 0.000 1.100 215 A CA 0.097 52.172 52.037 0.064 0.000 0.803 215 A CB -0.176 18.901 19.000 0.130 0.000 1.043 215 A HN 1.169 nan 8.150 nan 0.000 0.488 216 G N 1.177 109.920 108.800 -0.096 0.000 2.336 216 G HA2 -0.197 3.765 3.960 0.004 0.000 0.194 216 G HA3 -0.197 3.765 3.960 0.004 0.000 0.194 216 G C 0.382 175.169 174.900 -0.190 0.000 0.999 216 G CA 0.776 45.782 45.100 -0.156 0.000 0.669 216 G HN 0.981 nan 8.290 nan 0.000 0.482 217 D N -0.065 120.256 120.400 -0.130 0.000 2.339 217 D HA 0.166 4.809 4.640 0.004 0.000 0.217 217 D C 0.991 177.272 176.300 -0.032 0.000 1.050 217 D CA -0.022 53.952 54.000 -0.043 0.000 0.856 217 D CB -0.496 40.306 40.800 0.005 0.000 0.922 217 D HN 0.679 nan 8.370 nan 0.000 0.518 218 Y N -0.844 119.257 120.300 -0.332 0.000 3.825 218 Y HA -0.225 4.328 4.550 0.004 0.000 0.221 218 Y C -0.569 175.168 175.900 -0.271 0.000 1.195 218 Y CA 0.219 57.809 58.100 -0.849 0.000 1.699 218 Y CB -1.877 36.117 38.460 -0.777 0.000 1.531 218 Y HN -0.028 nan 8.280 nan 0.000 0.640 219 V N 1.509 121.526 119.914 0.172 0.000 2.623 219 V HA 0.396 4.518 4.120 0.004 0.000 0.304 219 V C 0.112 176.375 176.094 0.282 0.000 1.054 219 V CA -1.212 61.245 62.300 0.263 0.000 0.882 219 V CB 2.171 34.070 31.823 0.126 0.000 1.002 219 V HN 0.016 nan 8.190 nan 0.000 0.424 220 I N 4.230 124.948 120.570 0.247 0.000 2.352 220 I HA 0.381 4.553 4.170 0.004 0.000 0.290 220 I C 0.256 176.412 176.117 0.064 0.000 1.036 220 I CA 0.046 61.422 61.300 0.127 0.000 1.336 220 I CB 1.144 39.151 38.000 0.013 0.000 1.407 220 I HN 0.732 nan 8.210 nan 0.000 0.497 221 Q N 3.526 123.362 119.800 0.059 0.000 2.252 221 Q HA 0.353 4.695 4.340 0.004 0.000 0.256 221 Q C -0.140 175.871 176.000 0.019 0.000 1.020 221 Q CA -0.776 55.044 55.803 0.029 0.000 0.913 221 Q CB 1.050 29.804 28.738 0.026 0.000 1.286 221 Q HN 0.486 nan 8.270 nan 0.000 0.480 222 E N -0.262 119.944 120.200 0.010 0.000 2.465 222 E HA 0.175 4.527 4.350 0.004 0.000 0.260 222 E C 0.217 176.824 176.600 0.012 0.000 0.980 222 E CA 1.076 57.485 56.400 0.015 0.000 0.927 222 E CB -0.144 29.580 29.700 0.040 0.000 0.934 222 E HN 0.717 nan 8.360 nan 0.000 0.459 223 G N 3.836 112.647 108.800 0.018 0.000 2.175 223 G HA2 -0.206 3.756 3.960 0.004 0.000 0.244 223 G HA3 -0.206 3.756 3.960 0.004 0.000 0.244 223 G C -0.397 174.622 174.900 0.197 0.000 0.982 223 G CA 0.137 45.333 45.100 0.160 0.000 0.641 223 G HN 0.634 nan 8.290 nan 0.000 0.527 224 D N 0.981 121.438 120.400 0.095 0.000 2.210 224 D HA 0.512 5.155 4.640 0.004 0.000 0.249 224 D C 1.110 177.426 176.300 0.028 0.000 1.078 224 D CA -0.463 53.594 54.000 0.094 0.000 0.875 224 D CB 1.006 41.862 40.800 0.093 0.000 1.175 224 D HN 0.106 nan 8.370 nan 0.000 0.440 225 I N 1.700 122.292 120.570 0.038 0.000 2.696 225 I HA 0.025 4.198 4.170 0.004 0.000 0.284 225 I C 1.467 177.547 176.117 -0.063 0.000 1.129 225 I CA 0.499 61.793 61.300 -0.011 0.000 1.410 225 I CB 1.094 39.098 38.000 0.007 0.000 1.399 225 I HN 0.590 nan 8.210 nan 0.000 0.579 226 E N 4.430 124.544 120.200 -0.143 0.000 2.419 226 E HA 0.340 4.692 4.350 0.004 0.000 0.197 226 E C -0.148 176.301 176.600 -0.253 0.000 0.920 226 E CA 0.129 56.318 56.400 -0.352 0.000 1.085 226 E CB 0.917 30.398 29.700 -0.366 0.000 1.084 226 E HN 0.512 nan 8.360 nan 0.000 0.490 227 I N 1.106 121.603 120.570 -0.122 0.000 2.647 227 I HA 0.311 4.484 4.170 0.004 0.000 0.295 227 I C -0.756 175.355 176.117 -0.011 0.000 1.078 227 I CA -0.824 60.455 61.300 -0.034 0.000 1.048 227 I CB 2.244 40.227 38.000 -0.030 0.000 1.239 227 I HN -0.018 nan 8.210 nan 0.000 0.421 228 S N 3.378 119.089 115.700 0.018 0.000 2.565 228 S HA 0.886 5.359 4.470 0.004 0.000 0.290 228 S C -0.332 174.187 174.600 -0.134 0.000 1.150 228 S CA -0.526 57.633 58.200 -0.068 0.000 1.058 228 S CB 1.966 65.108 63.200 -0.097 0.000 1.032 228 S HN 0.759 nan 8.310 nan 0.000 0.510 229 A N 2.646 125.307 122.820 -0.265 0.000 2.610 229 A HA 0.789 5.111 4.320 0.004 0.000 0.291 229 A C -3.269 174.005 177.584 -0.516 0.000 1.086 229 A CA -1.809 49.989 52.037 -0.399 0.000 0.677 229 A CB 0.631 19.554 19.000 -0.129 0.000 1.278 229 A HN 0.494 nan 8.150 nan 0.000 0.414 230 P HA 0.235 nan 4.420 nan 0.000 0.263 230 P C 0.695 177.754 177.300 -0.403 0.000 1.195 230 P CA 1.137 63.790 63.100 -0.745 0.000 0.762 230 P CB 0.805 31.618 31.700 -1.478 0.000 0.799 231 G N 1.533 110.325 108.800 -0.012 0.000 2.663 231 G HA2 0.037 3.999 3.960 0.004 0.000 0.200 231 G HA3 0.037 3.999 3.960 0.004 0.000 0.200 231 G C 0.027 175.121 174.900 0.323 0.000 1.114 231 G CA 0.117 45.318 45.100 0.169 0.000 0.861 231 G HN 0.446 nan 8.290 nan 0.000 0.702 232 S N 0.830 116.786 115.700 0.426 0.000 2.525 232 S HA 0.471 4.943 4.470 0.004 0.000 0.278 232 S C 0.735 175.635 174.600 0.499 0.000 1.234 232 S CA 0.338 58.795 58.200 0.430 0.000 1.058 232 S CB 1.402 64.817 63.200 0.359 0.000 0.983 232 S HN 0.791 nan 8.310 nan 0.000 0.495 233 S N 1.959 117.872 115.700 0.354 0.000 3.697 233 S HA -0.134 4.338 4.470 0.004 0.000 0.388 233 S C -0.289 174.598 174.600 0.479 0.000 0.941 233 S CA -0.064 58.341 58.200 0.342 0.000 1.247 233 S CB -1.282 62.072 63.200 0.257 0.000 0.904 233 S HN 0.570 nan 8.310 nan 0.000 0.518 234 V N 4.444 124.594 119.914 0.393 0.000 2.364 234 V HA 0.378 4.501 4.120 0.004 0.000 0.272 234 V C 0.135 176.477 176.094 0.413 0.000 1.036 234 V CA -0.594 61.919 62.300 0.355 0.000 0.880 234 V CB 0.953 32.971 31.823 0.325 0.000 0.991 234 V HN 0.580 nan 8.190 nan 0.000 0.460 235 Y N 4.701 125.111 120.300 0.183 0.000 2.359 235 Y HA 0.560 5.112 4.550 0.003 0.000 0.334 235 Y C 0.478 176.367 175.900 -0.018 0.000 1.058 235 Y CA 0.720 58.901 58.100 0.136 0.000 1.244 235 Y CB 1.189 39.697 38.460 0.080 0.000 1.187 235 Y HN 0.698 nan 8.280 nan 0.000 0.510 236 S N 2.458 117.898 115.700 -0.433 0.000 2.672 236 S HA 0.470 4.943 4.470 0.004 0.000 0.271 236 S C -1.024 173.400 174.600 -0.292 0.000 1.171 236 S CA -0.426 57.436 58.200 -0.564 0.000 0.817 236 S CB 0.523 63.087 63.200 -1.059 0.000 1.150 236 S HN 0.805 nan 8.310 nan 0.000 0.478 237 T N 0.556 114.973 114.554 -0.229 0.000 2.903 237 T HA 0.327 4.680 4.350 0.004 0.000 0.314 237 T C -0.337 174.425 174.700 0.103 0.000 1.078 237 T CA -0.229 61.706 62.100 -0.275 0.000 1.114 237 T CB 0.298 68.786 68.868 -0.634 0.000 0.987 237 T HN 0.539 nan 8.240 nan 0.000 0.548 238 W N 2.584 123.790 121.300 -0.158 0.000 2.902 238 W HA 0.329 4.993 4.660 0.006 0.000 0.346 238 W C 0.313 176.859 176.519 0.045 0.000 1.139 238 W CA -1.476 55.877 57.345 0.014 0.000 1.139 238 W CB 1.732 31.194 29.460 0.003 0.000 1.439 238 W HN 0.887 nan 8.180 nan 0.000 0.558 239 Y N 0.839 120.889 120.300 -0.416 0.000 2.578 239 Y HA -0.049 4.504 4.550 0.005 0.000 0.297 239 Y C 1.298 177.131 175.900 -0.111 0.000 1.176 239 Y CA 1.499 59.422 58.100 -0.294 0.000 1.315 239 Y CB -0.422 37.773 38.460 -0.442 0.000 1.031 239 Y HN 0.270 nan 8.280 nan 0.000 0.524 240 N N -0.391 118.035 118.700 -0.456 0.000 2.294 240 N HA 0.293 5.036 4.740 0.004 0.000 0.186 240 N C 1.327 176.718 175.510 -0.199 0.000 1.107 240 N CA 0.664 53.500 53.050 -0.357 0.000 0.884 240 N CB 0.563 38.798 38.487 -0.420 0.000 1.030 240 N HN 0.388 nan 8.380 nan 0.000 0.482 241 G N -1.938 106.757 108.800 -0.175 0.000 2.425 241 G HA2 0.024 3.987 3.960 0.004 0.000 0.177 241 G HA3 0.024 3.987 3.960 0.004 0.000 0.177 241 G C 0.314 175.016 174.900 -0.330 0.000 0.999 241 G CA -0.128 44.805 45.100 -0.278 0.000 0.723 241 G HN 0.712 nan 8.290 nan 0.000 0.491 242 G N -0.733 107.968 108.800 -0.165 0.000 3.019 242 G HA2 0.685 4.647 3.960 0.004 0.000 0.152 242 G HA3 0.685 4.647 3.960 0.004 0.000 0.152 242 G C -0.572 174.054 174.900 -0.457 0.000 1.320 242 G CA -0.828 44.150 45.100 -0.204 0.000 1.013 242 G HN 0.315 nan 8.290 nan 0.000 0.593 243 Y N -1.656 118.694 120.300 0.083 0.000 2.638 243 Y HA 0.641 5.193 4.550 0.003 0.000 0.339 243 Y C -0.079 175.717 175.900 -0.172 0.000 1.084 243 Y CA -0.958 57.067 58.100 -0.125 0.000 1.068 243 Y CB 2.561 40.707 38.460 -0.523 0.000 1.294 243 Y HN 0.555 nan 8.280 nan 0.000 0.480 244 N N -1.122 117.526 118.700 -0.086 0.000 2.710 244 N HA 0.425 5.168 4.740 0.004 0.000 0.257 244 N C -1.985 173.561 175.510 0.059 0.000 1.327 244 N CA -0.551 52.380 53.050 -0.198 0.000 0.861 244 N CB 2.202 40.151 38.487 -0.897 0.000 1.532 244 N HN 0.565 nan 8.380 nan 0.000 0.499 245 T N 2.306 116.905 114.554 0.075 0.000 2.791 245 T HA 0.702 5.054 4.350 0.004 0.000 0.288 245 T C -0.099 174.617 174.700 0.027 0.000 0.999 245 T CA -0.426 61.794 62.100 0.200 0.000 0.952 245 T CB -0.217 68.796 68.868 0.242 0.000 0.938 245 T HN 0.464 nan 8.240 nan 0.000 0.444 246 I N -0.764 119.808 120.570 0.003 0.000 3.174 246 I HA 0.876 5.048 4.170 0.004 0.000 0.313 246 I C -0.681 175.448 176.117 0.020 0.000 1.155 246 I CA -1.051 60.196 61.300 -0.088 0.000 0.977 246 I CB 2.468 40.316 38.000 -0.255 0.000 1.248 246 I HN 0.323 nan 8.210 nan 0.000 0.453 247 S N 0.560 116.250 115.700 -0.017 0.000 2.536 247 S HA 0.994 5.467 4.470 0.004 0.000 0.298 247 S C -0.232 174.284 174.600 -0.140 0.000 1.083 247 S CA -0.317 57.888 58.200 0.007 0.000 0.995 247 S CB 1.768 64.974 63.200 0.010 0.000 1.058 247 S HN 1.310 nan 8.310 nan 0.000 0.488 248 G N 0.308 109.075 108.800 -0.055 0.000 2.339 248 G HA2 0.283 4.246 3.960 0.004 0.000 0.302 248 G HA3 0.283 4.246 3.960 0.004 0.000 0.302 248 G C 0.346 175.369 174.900 0.205 0.000 1.425 248 G CA -0.009 45.025 45.100 -0.110 0.000 0.899 248 G HN 0.717 nan 8.290 nan 0.000 0.619 249 T N -1.869 112.840 114.554 0.258 0.000 3.007 249 T HA -0.017 4.335 4.350 0.004 0.000 0.270 249 T C 2.278 177.063 174.700 0.141 0.000 1.107 249 T CA 2.283 64.503 62.100 0.200 0.000 1.118 249 T CB -0.134 68.839 68.868 0.175 0.000 0.889 249 T HN 0.482 nan 8.240 nan 0.000 0.506 250 S N 1.310 117.091 115.700 0.135 0.000 2.399 250 S HA 0.008 4.480 4.470 0.004 0.000 0.231 250 S C 1.772 176.415 174.600 0.071 0.000 1.022 250 S CA 1.348 59.617 58.200 0.115 0.000 0.983 250 S CB -0.383 62.919 63.200 0.169 0.000 0.803 250 S HN 0.389 nan 8.310 nan 0.000 0.480 251 M N 0.827 120.494 119.600 0.111 0.000 2.334 251 M HA 0.264 4.746 4.480 0.004 0.000 0.266 251 M C 2.174 178.616 176.300 0.238 0.000 1.082 251 M CA 0.737 56.139 55.300 0.170 0.000 1.141 251 M CB -0.763 31.968 32.600 0.218 0.000 1.380 251 M HN 0.282 nan 8.290 nan 0.000 0.440 252 A N -0.640 122.287 122.820 0.180 0.000 1.898 252 A HA -0.113 4.210 4.320 0.004 0.000 0.216 252 A C 2.265 179.938 177.584 0.148 0.000 1.181 252 A CA 2.067 54.187 52.037 0.138 0.000 0.620 252 A CB -1.206 17.823 19.000 0.048 0.000 0.819 252 A HN 0.433 nan 8.150 nan 0.000 0.442 253 T N 0.933 115.550 114.554 0.105 0.000 2.635 253 T HA -0.107 4.245 4.350 0.004 0.000 0.267 253 T C -0.272 174.464 174.700 0.059 0.000 1.040 253 T CA 1.886 64.028 62.100 0.071 0.000 1.156 253 T CB -1.125 67.780 68.868 0.062 0.000 0.863 253 T HN 0.505 nan 8.240 nan 0.000 0.430 254 P HA -0.052 nan 4.420 nan 0.000 0.223 254 P C 0.739 178.014 177.300 -0.042 0.000 1.151 254 P CA 1.255 64.341 63.100 -0.024 0.000 0.787 254 P CB -0.156 31.500 31.700 -0.074 0.000 0.788 255 H N -0.369 118.690 119.070 -0.019 0.000 2.353 255 H HA -0.080 4.478 4.556 0.004 0.000 0.300 255 H C 2.014 177.340 175.328 -0.004 0.000 1.090 255 H CA 1.482 57.521 56.048 -0.016 0.000 1.327 255 H CB -0.869 28.871 29.762 -0.036 0.000 1.383 255 H HN -0.097 nan 8.280 nan 0.000 0.508 256 V N -0.393 119.593 119.914 0.120 0.000 2.379 256 V HA -0.210 3.913 4.120 0.004 0.000 0.245 256 V C 2.264 178.367 176.094 0.016 0.000 1.044 256 V CA 1.835 64.168 62.300 0.055 0.000 1.036 256 V CB -0.446 31.397 31.823 0.034 0.000 0.664 256 V HN 0.390 nan 8.190 nan 0.000 0.453 257 S N 0.881 116.587 115.700 0.010 0.000 2.370 257 S HA -0.156 4.316 4.470 0.004 0.000 0.226 257 S C 2.086 176.682 174.600 -0.006 0.000 1.033 257 S CA 1.529 59.726 58.200 -0.006 0.000 1.011 257 S CB -0.768 62.425 63.200 -0.011 0.000 0.852 257 S HN 0.691 nan 8.310 nan 0.000 0.457 258 G N 1.564 110.359 108.800 -0.007 0.000 2.418 258 G HA2 -0.152 3.811 3.960 0.004 0.000 0.217 258 G HA3 -0.152 3.811 3.960 0.004 0.000 0.217 258 G C 1.389 176.294 174.900 0.008 0.000 1.158 258 G CA 0.843 45.942 45.100 -0.002 0.000 0.771 258 G HN 0.416 nan 8.290 nan 0.000 0.545 259 L N 1.447 122.672 121.223 0.004 0.000 2.046 259 L HA 0.143 4.485 4.340 0.004 0.000 0.208 259 L C 3.047 179.896 176.870 -0.036 0.000 1.077 259 L CA 2.126 56.947 54.840 -0.031 0.000 0.747 259 L CB -0.745 41.293 42.059 -0.036 0.000 0.896 259 L HN 0.233 nan 8.230 nan 0.000 0.432 260 A N -0.440 122.361 122.820 -0.033 0.000 1.908 260 A HA -0.150 4.173 4.320 0.004 0.000 0.218 260 A C 2.461 180.060 177.584 0.025 0.000 1.181 260 A CA 1.937 53.942 52.037 -0.053 0.000 0.627 260 A CB -1.190 17.759 19.000 -0.084 0.000 0.818 260 A HN 0.591 nan 8.150 nan 0.000 0.445 261 A N -0.417 122.437 122.820 0.058 0.000 1.902 261 A HA -0.157 4.166 4.320 0.004 0.000 0.217 261 A C 2.120 179.760 177.584 0.092 0.000 1.181 261 A CA 1.807 53.908 52.037 0.106 0.000 0.623 261 A CB -0.419 18.606 19.000 0.042 0.000 0.818 261 A HN 0.543 nan 8.150 nan 0.000 0.443 262 K N -0.477 119.949 120.400 0.043 0.000 2.009 262 K HA -0.114 4.208 4.320 0.004 0.000 0.210 262 K C 1.842 178.464 176.600 0.036 0.000 1.049 262 K CA 1.757 58.061 56.287 0.028 0.000 0.929 262 K CB -0.420 32.067 32.500 -0.023 0.000 0.714 262 K HN 0.538 nan 8.250 nan 0.000 0.440 263 I N -0.468 120.111 120.570 0.014 0.000 2.208 263 I HA -0.293 3.880 4.170 0.004 0.000 0.245 263 I C 2.291 178.468 176.117 0.100 0.000 1.097 263 I CA 0.980 62.286 61.300 0.010 0.000 1.363 263 I CB -0.291 37.678 38.000 -0.051 0.000 1.051 263 I HN 0.366 nan 8.210 nan 0.000 0.413 264 W N 1.608 122.876 121.300 -0.054 0.000 2.388 264 W HA -0.122 4.540 4.660 0.004 0.000 0.294 264 W C 2.635 179.123 176.519 -0.050 0.000 1.212 264 W CA 1.440 58.752 57.345 -0.056 0.000 1.271 264 W CB -0.548 28.870 29.460 -0.070 0.000 1.126 264 W HN 0.120 nan 8.180 nan 0.000 0.535 265 A N -0.147 122.779 122.820 0.177 0.000 1.969 265 A HA -0.182 4.141 4.320 0.004 0.000 0.218 265 A C 1.805 179.420 177.584 0.051 0.000 1.169 265 A CA 1.610 53.680 52.037 0.054 0.000 0.635 265 A CB -0.593 18.424 19.000 0.028 0.000 0.810 265 A HN 0.404 nan 8.150 nan 0.000 0.445 266 E N -1.001 119.237 120.200 0.063 0.000 2.435 266 E HA -0.044 4.309 4.350 0.004 0.000 0.195 266 E C -0.156 176.475 176.600 0.052 0.000 1.029 266 E CA 0.227 56.652 56.400 0.042 0.000 0.865 266 E CB 0.098 29.814 29.700 0.026 0.000 0.833 266 E HN 0.460 nan 8.360 nan 0.000 0.510 267 N N 0.027 118.785 118.700 0.096 0.000 2.751 267 N HA 0.106 4.849 4.740 0.004 0.000 0.234 267 N C -2.606 173.017 175.510 0.188 0.000 1.403 267 N CA -1.636 51.477 53.050 0.104 0.000 0.747 267 N CB 1.060 39.595 38.487 0.081 0.000 1.326 267 N HN -0.217 nan 8.380 nan 0.000 0.532 268 P HA 0.044 nan 4.420 nan 0.000 0.245 268 P C 1.046 178.375 177.300 0.047 0.000 1.212 268 P CA 0.477 63.586 63.100 0.014 0.000 0.774 268 P CB 0.168 31.783 31.700 -0.142 0.000 0.999 269 S N -1.075 114.681 115.700 0.092 0.000 2.481 269 S HA -0.014 4.459 4.470 0.004 0.000 0.231 269 S C 0.849 175.540 174.600 0.151 0.000 0.996 269 S CA 0.105 58.356 58.200 0.085 0.000 0.942 269 S CB -1.200 62.032 63.200 0.053 0.000 0.768 269 S HN 0.056 nan 8.310 nan 0.000 0.520 270 L N 3.572 124.944 121.223 0.248 0.000 2.490 270 L HA 0.158 4.500 4.340 0.004 0.000 0.274 270 L C 1.027 178.073 176.870 0.292 0.000 1.201 270 L CA -0.424 54.539 54.840 0.206 0.000 0.869 270 L CB 0.270 42.386 42.059 0.095 0.000 1.123 270 L HN 0.373 nan 8.230 nan 0.000 0.484 271 S N 1.541 117.318 115.700 0.128 0.000 2.589 271 S HA 0.019 4.491 4.470 0.004 0.000 0.265 271 S C 1.163 175.757 174.600 -0.008 0.000 1.342 271 S CA -0.301 57.962 58.200 0.105 0.000 1.005 271 S CB 0.676 63.898 63.200 0.036 0.000 0.909 271 S HN 0.759 nan 8.310 nan 0.000 0.555 272 N N 1.282 119.952 118.700 -0.050 0.000 2.205 272 N HA -0.147 4.595 4.740 0.004 0.000 0.186 272 N C 1.220 176.595 175.510 -0.224 0.000 1.015 272 N CA 1.998 54.864 53.050 -0.306 0.000 0.862 272 N CB -1.746 36.495 38.487 -0.410 0.000 0.986 272 N HN 0.662 nan 8.380 nan 0.000 0.429 273 T N 0.971 115.485 114.554 -0.067 0.000 2.821 273 T HA -0.086 4.266 4.350 0.004 0.000 0.267 273 T C 1.869 176.559 174.700 -0.017 0.000 1.046 273 T CA 1.222 63.361 62.100 0.066 0.000 1.139 273 T CB -0.167 68.776 68.868 0.125 0.000 0.871 273 T HN 0.365 nan 8.240 nan 0.000 0.454 274 Q N 0.151 119.918 119.800 -0.055 0.000 2.079 274 Q HA -0.003 4.340 4.340 0.004 0.000 0.200 274 Q C 2.339 178.258 176.000 -0.136 0.000 0.974 274 Q CA 0.895 56.659 55.803 -0.065 0.000 0.840 274 Q CB -0.326 28.388 28.738 -0.040 0.000 0.898 274 Q HN 0.302 nan 8.270 nan 0.000 0.430 275 L N 1.187 122.245 121.223 -0.275 0.000 2.042 275 L HA -0.207 4.135 4.340 0.004 0.000 0.210 275 L C 2.333 179.041 176.870 -0.270 0.000 1.076 275 L CA 1.859 56.456 54.840 -0.405 0.000 0.749 275 L CB -0.487 41.035 42.059 -0.895 0.000 0.893 275 L HN 0.063 nan 8.230 nan 0.000 0.432 276 R N -1.198 119.172 120.500 -0.216 0.000 2.081 276 R HA -0.169 4.173 4.340 0.004 0.000 0.235 276 R C 2.484 178.747 176.300 -0.063 0.000 1.131 276 R CA 1.612 57.639 56.100 -0.120 0.000 0.960 276 R CB -0.479 29.796 30.300 -0.043 0.000 0.856 276 R HN 0.505 nan 8.270 nan 0.000 0.436 277 S N 0.303 115.982 115.700 -0.035 0.000 2.382 277 S HA -0.100 4.373 4.470 0.004 0.000 0.228 277 S C 1.489 176.088 174.600 -0.001 0.000 1.027 277 S CA 1.477 59.684 58.200 0.012 0.000 0.991 277 S CB -0.232 62.976 63.200 0.013 0.000 0.823 277 S HN 0.444 nan 8.310 nan 0.000 0.469 278 N N 1.570 120.243 118.700 -0.046 0.000 2.120 278 N HA 0.029 4.771 4.740 0.004 0.000 0.188 278 N C 1.692 177.176 175.510 -0.043 0.000 1.024 278 N CA 1.153 54.173 53.050 -0.049 0.000 0.852 278 N CB -0.614 37.827 38.487 -0.077 0.000 1.003 278 N HN 0.405 nan 8.380 nan 0.000 0.424 279 L N 0.810 121.995 121.223 -0.062 0.000 2.046 279 L HA -0.170 4.173 4.340 0.004 0.000 0.208 279 L C 2.280 179.154 176.870 0.006 0.000 1.077 279 L CA 1.197 56.007 54.840 -0.050 0.000 0.747 279 L CB -0.511 41.498 42.059 -0.083 0.000 0.896 279 L HN 0.200 nan 8.230 nan 0.000 0.432 280 Q N -0.218 119.606 119.800 0.040 0.000 2.124 280 Q HA -0.268 4.074 4.340 0.004 0.000 0.202 280 Q C 2.184 178.324 176.000 0.233 0.000 0.977 280 Q CA 1.728 57.651 55.803 0.200 0.000 0.850 280 Q CB -0.109 28.812 28.738 0.305 0.000 0.901 280 Q HN 0.495 nan 8.270 nan 0.000 0.429 281 E N 0.759 121.020 120.200 0.101 0.000 2.072 281 E HA -0.186 4.167 4.350 0.004 0.000 0.191 281 E C 1.987 178.599 176.600 0.021 0.000 0.985 281 E CA 0.713 57.134 56.400 0.034 0.000 0.801 281 E CB 0.175 29.872 29.700 -0.005 0.000 0.750 281 E HN 0.227 nan 8.360 nan 0.000 0.452 282 R N 0.109 120.616 120.500 0.012 0.000 2.073 282 R HA -0.125 4.218 4.340 0.004 0.000 0.234 282 R C 2.462 178.775 176.300 0.022 0.000 1.134 282 R CA 1.231 57.322 56.100 -0.014 0.000 0.952 282 R CB -0.385 29.887 30.300 -0.047 0.000 0.850 282 R HN 0.154 nan 8.270 nan 0.000 0.433 283 A N 1.627 124.497 122.820 0.082 0.000 1.883 283 A HA -0.253 4.069 4.320 0.004 0.000 0.217 283 A C 2.087 179.791 177.584 0.199 0.000 1.186 283 A CA 1.779 53.911 52.037 0.158 0.000 0.624 283 A CB -0.471 18.654 19.000 0.208 0.000 0.822 283 A HN 0.282 nan 8.150 nan 0.000 0.444 284 K N 0.402 120.921 120.400 0.198 0.000 2.147 284 K HA -0.153 4.169 4.320 0.004 0.000 0.205 284 K C 2.085 178.716 176.600 0.051 0.000 1.049 284 K CA 1.755 58.120 56.287 0.130 0.000 0.936 284 K CB -0.212 32.203 32.500 -0.141 0.000 0.722 284 K HN 0.604 nan 8.250 nan 0.000 0.446 285 S N -0.462 115.250 115.700 0.020 0.000 2.474 285 S HA -0.021 4.452 4.470 0.004 0.000 0.235 285 S C 0.636 175.253 174.600 0.029 0.000 0.997 285 S CA 0.321 58.521 58.200 0.000 0.000 0.949 285 S CB 0.205 63.391 63.200 -0.024 0.000 0.766 285 S HN 0.022 nan 8.310 nan 0.000 0.517 286 V N 3.009 122.962 119.914 0.065 0.000 2.250 286 V HA 0.323 4.445 4.120 0.004 0.000 0.268 286 V C -0.477 175.713 176.094 0.160 0.000 1.043 286 V CA -0.958 61.401 62.300 0.098 0.000 0.814 286 V CB 0.613 32.479 31.823 0.072 0.000 1.072 286 V HN 0.279 nan 8.190 nan 0.000 0.451 287 D N 3.924 124.404 120.400 0.134 0.000 2.425 287 D HA 0.109 4.751 4.640 0.004 0.000 0.247 287 D C -0.161 176.220 176.300 0.136 0.000 1.147 287 D CA 0.020 54.103 54.000 0.139 0.000 0.879 287 D CB 0.811 41.674 40.800 0.106 0.000 1.179 287 D HN 0.183 nan 8.370 nan 0.000 0.456 288 I N 4.221 124.866 120.570 0.126 0.000 2.353 288 I HA 0.144 4.316 4.170 0.004 0.000 0.293 288 I C 1.205 177.342 176.117 0.033 0.000 0.992 288 I CA -0.194 61.162 61.300 0.093 0.000 1.268 288 I CB 1.440 39.487 38.000 0.078 0.000 1.387 288 I HN 0.477 nan 8.210 nan 0.000 0.478 289 K N 3.253 123.659 120.400 0.009 0.000 2.438 289 K HA 0.238 4.560 4.320 0.004 0.000 0.206 289 K C 0.744 177.303 176.600 -0.069 0.000 1.081 289 K CA -0.090 56.182 56.287 -0.025 0.000 1.053 289 K CB 1.357 33.848 32.500 -0.015 0.000 0.908 289 K HN 0.734 nan 8.250 nan 0.000 0.556 290 G N 0.562 109.314 108.800 -0.079 0.000 2.389 290 G HA2 0.590 4.553 3.960 0.004 0.000 0.328 290 G HA3 0.590 4.553 3.960 0.004 0.000 0.328 290 G C -0.117 174.672 174.900 -0.186 0.000 1.133 290 G CA -0.045 44.975 45.100 -0.134 0.000 0.891 290 G HN 0.205 nan 8.290 nan 0.000 0.485 291 G N -0.253 108.374 108.800 -0.288 0.000 2.629 291 G HA2 -0.010 3.952 3.960 0.004 0.000 0.686 291 G HA3 -0.010 3.952 3.960 0.004 0.000 0.686 291 G C -0.577 174.082 174.900 -0.402 0.000 1.232 291 G CA -1.035 43.830 45.100 -0.392 0.000 0.803 291 G HN 0.763 nan 8.290 nan 0.000 0.638 292 Y N 0.812 120.919 120.300 -0.321 0.000 2.632 292 Y HA 0.291 4.843 4.550 0.004 0.000 0.329 292 Y C 1.914 177.650 175.900 -0.274 0.000 1.174 292 Y CA 1.836 59.751 58.100 -0.309 0.000 1.469 292 Y CB 1.058 39.204 38.460 -0.523 0.000 1.242 292 Y HN 2.084 nan 8.280 nan 0.000 0.540 293 G N 1.384 110.141 108.800 -0.073 0.000 2.225 293 G HA2 -0.287 3.675 3.960 0.004 0.000 0.254 293 G HA3 -0.287 3.675 3.960 0.004 0.000 0.254 293 G C 0.360 175.079 174.900 -0.301 0.000 0.988 293 G CA -0.168 44.755 45.100 -0.296 0.000 0.625 293 G HN 1.038 nan 8.290 nan 0.000 0.527 294 A N 0.009 122.698 122.820 -0.219 0.000 2.407 294 A HA 0.930 5.252 4.320 0.004 0.000 0.248 294 A C 0.639 178.175 177.584 -0.081 0.000 1.082 294 A CA 1.285 53.230 52.037 -0.154 0.000 0.785 294 A CB 0.789 19.704 19.000 -0.141 0.000 1.020 294 A HN 2.270 nan 8.150 nan 0.000 0.489 295 A N 1.259 124.051 122.820 -0.047 0.000 2.602 295 A HA 0.637 4.959 4.320 0.004 0.000 0.290 295 A C -0.440 177.143 177.584 -0.002 0.000 1.114 295 A CA -0.740 51.289 52.037 -0.014 0.000 0.683 295 A CB 0.330 19.336 19.000 0.010 0.000 1.281 295 A HN 0.803 nan 8.150 nan 0.000 0.416 296 I N 1.787 122.363 120.570 0.009 0.000 2.752 296 I HA 0.348 4.521 4.170 0.004 0.000 0.289 296 I C 1.290 177.424 176.117 0.028 0.000 1.197 296 I CA 2.002 63.316 61.300 0.024 0.000 1.432 296 I CB -0.293 37.721 38.000 0.024 0.000 1.359 296 I HN 1.394 nan 8.210 nan 0.000 0.571 297 G N 5.307 114.142 108.800 0.058 0.000 2.660 297 G HA2 -0.239 3.724 3.960 0.004 0.000 0.215 297 G HA3 -0.239 3.724 3.960 0.004 0.000 0.215 297 G C -0.569 174.272 174.900 -0.100 0.000 1.345 297 G CA -0.323 44.815 45.100 0.063 0.000 0.877 297 G HN 0.825 nan 8.290 nan 0.000 0.549 298 D N 1.052 121.150 120.400 -0.503 0.000 2.383 298 D HA 0.485 5.127 4.640 0.004 0.000 0.252 298 D C 0.334 176.511 176.300 -0.205 0.000 1.166 298 D CA 0.695 54.345 54.000 -0.584 0.000 0.879 298 D CB 0.455 40.475 40.800 -1.299 0.000 1.164 298 D HN 0.787 nan 8.370 nan 0.000 0.462 299 D N 0.269 120.635 120.400 -0.057 0.000 2.579 299 D HA 0.165 4.808 4.640 0.004 0.000 0.257 299 D C 0.114 176.450 176.300 0.061 0.000 1.176 299 D CA -0.866 53.144 54.000 0.017 0.000 0.914 299 D CB 0.066 40.853 40.800 -0.020 0.000 1.431 299 D HN 0.430 nan 8.370 nan 0.000 0.454 300 Y N -1.681 118.619 120.300 -0.000 0.000 2.529 300 Y HA 0.481 5.034 4.550 0.004 0.000 0.290 300 Y C 1.492 177.387 175.900 -0.009 0.000 1.177 300 Y CA 0.303 58.403 58.100 0.000 0.000 1.305 300 Y CB -0.107 38.350 38.460 -0.005 0.000 1.047 300 Y HN 0.413 nan 8.280 nan 0.000 0.522 301 A N 0.700 123.281 122.820 -0.399 0.000 1.924 301 A HA 0.036 4.358 4.320 0.004 0.000 0.211 301 A C 2.100 179.598 177.584 -0.144 0.000 1.198 301 A CA 1.024 52.873 52.037 -0.313 0.000 0.657 301 A CB -0.655 18.129 19.000 -0.360 0.000 0.852 301 A HN 0.470 nan 8.150 nan 0.000 0.454 302 S N -2.395 113.249 115.700 -0.094 0.000 2.666 302 S HA 0.469 4.941 4.470 0.004 0.000 0.239 302 S C 1.253 175.867 174.600 0.023 0.000 1.031 302 S CA 1.112 59.288 58.200 -0.040 0.000 1.015 302 S CB -0.246 62.937 63.200 -0.029 0.000 0.981 302 S HN 1.930 nan 8.310 nan 0.000 0.547 303 G N 2.210 111.037 108.800 0.045 0.000 2.547 303 G HA2 -0.312 3.650 3.960 0.004 0.000 0.271 303 G HA3 -0.312 3.650 3.960 0.004 0.000 0.271 303 G C 0.260 175.323 174.900 0.271 0.000 1.209 303 G CA 0.332 45.514 45.100 0.136 0.000 0.959 303 G HN 0.313 nan 8.290 nan 0.000 0.563 304 F N 2.498 122.465 119.950 0.029 0.000 2.325 304 F HA 0.391 4.921 4.527 0.004 0.000 0.299 304 F C 2.099 178.009 175.800 0.184 0.000 1.090 304 F CA 2.026 60.108 58.000 0.137 0.000 1.392 304 F CB -0.698 38.444 39.000 0.236 0.000 1.053 304 F HN 1.588 nan 8.300 nan 0.000 0.521 305 G N -1.097 107.889 108.800 0.311 0.000 2.320 305 G HA2 0.033 3.996 3.960 0.004 0.000 0.274 305 G HA3 0.033 3.996 3.960 0.004 0.000 0.274 305 G C -1.557 173.500 174.900 0.261 0.000 1.324 305 G CA -0.909 44.341 45.100 0.250 0.000 0.957 305 G HN 0.058 nan 8.290 nan 0.000 0.481 306 F N 2.085 122.073 119.950 0.063 0.000 2.308 306 F HA 0.639 5.169 4.527 0.004 0.000 0.370 306 F C 0.646 176.449 175.800 0.005 0.000 1.100 306 F CA -0.526 57.481 58.000 0.012 0.000 1.108 306 F CB 0.634 39.638 39.000 0.007 0.000 1.293 306 F HN 0.842 nan 8.300 nan 0.000 0.478 307 A N 7.543 130.462 122.820 0.166 0.000 2.440 307 A HA 0.587 4.910 4.320 0.004 0.000 0.251 307 A C -0.396 177.034 177.584 -0.257 0.000 1.089 307 A CA -0.209 51.801 52.037 -0.046 0.000 0.779 307 A CB 0.517 19.518 19.000 0.002 0.000 1.022 307 A HN 0.968 nan 8.150 nan 0.000 0.492 308 R N 1.385 121.689 120.500 -0.327 0.000 2.869 308 R HA 0.446 4.789 4.340 0.004 0.000 0.263 308 R C 0.417 176.555 176.300 -0.270 0.000 1.066 308 R CA -0.967 54.894 56.100 -0.398 0.000 0.960 308 R CB 1.374 31.355 30.300 -0.532 0.000 1.221 308 R HN 0.369 nan 8.270 nan 0.000 0.474 309 V N 0.223 119.958 119.914 -0.299 0.000 2.488 309 V HA -0.160 3.962 4.120 0.004 0.000 0.246 309 V C 0.679 176.663 176.094 -0.184 0.000 1.046 309 V CA 1.592 63.717 62.300 -0.291 0.000 1.053 309 V CB -0.623 30.908 31.823 -0.486 0.000 0.679 309 V HN 0.746 nan 8.190 nan 0.000 0.458 310 Q N 0.000 119.709 119.800 -0.152 0.000 2.315 310 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 310 Q CA 0.000 55.746 55.803 -0.095 0.000 1.022 310 Q CB 0.000 28.703 28.738 -0.059 0.000 1.108 310 Q HN 0.000 nan 8.270 nan 0.000 0.481