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 3dy4_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.949 174.900 0.081 0.000 0.946 4 G CA 0.000 45.124 45.100 0.040 0.000 0.502 5 S N -0.253 115.504 115.700 0.094 0.000 2.470 5 S HA 0.061 4.531 4.470 0.000 0.000 0.222 5 S C 1.999 176.670 174.600 0.119 0.000 1.024 5 S CA 0.767 59.074 58.200 0.177 0.000 0.931 5 S CB 0.022 63.299 63.200 0.129 0.000 0.791 5 S HN 0.569 nan 8.310 nan 0.000 0.513 6 R N 2.074 122.592 120.500 0.030 0.000 2.228 6 R HA -0.190 4.150 4.340 0.000 0.000 0.259 6 R C 2.322 178.576 176.300 -0.077 0.000 1.183 6 R CA 1.410 57.503 56.100 -0.012 0.000 1.002 6 R CB -0.300 29.986 30.300 -0.024 0.000 0.879 6 R HN 0.359 nan 8.270 nan 0.000 0.467 7 R N -0.392 119.985 120.500 -0.205 0.000 2.127 7 R HA -0.172 4.168 4.340 0.000 0.000 0.238 7 R C 0.777 176.793 176.300 -0.473 0.000 1.134 7 R CA 1.786 57.622 56.100 -0.440 0.000 0.975 7 R CB -0.074 29.762 30.300 -0.773 0.000 0.865 7 R HN 0.378 nan 8.270 nan 0.000 0.447 8 Y N -0.735 119.560 120.300 -0.008 0.000 2.555 8 Y HA 0.232 4.782 4.550 0.000 0.000 0.259 8 Y C -0.238 175.655 175.900 -0.011 0.000 1.179 8 Y CA -0.930 57.164 58.100 -0.010 0.000 1.230 8 Y CB 0.167 38.622 38.460 -0.009 0.000 1.146 8 Y HN -0.086 nan 8.280 nan 0.000 0.526 9 D N 0.379 120.832 120.400 0.089 0.000 2.336 9 D HA 0.074 4.714 4.640 0.000 0.000 0.249 9 D C 0.819 177.134 176.300 0.026 0.000 1.213 9 D CA 0.280 54.313 54.000 0.055 0.000 0.870 9 D CB 1.213 42.032 40.800 0.032 0.000 1.076 9 D HN 0.118 nan 8.370 nan 0.000 0.483 10 S N 3.441 119.158 115.700 0.027 0.000 2.447 10 S HA -0.098 4.372 4.470 0.000 0.000 0.233 10 S C 0.542 175.137 174.600 -0.008 0.000 1.006 10 S CA 0.133 58.337 58.200 0.007 0.000 0.957 10 S CB -0.205 63.004 63.200 0.014 0.000 0.773 10 S HN 0.687 nan 8.310 nan 0.000 0.507 11 R N 0.891 121.390 120.500 -0.000 0.000 3.076 11 R HA -0.115 4.225 4.340 0.000 0.000 0.261 11 R C 0.762 177.059 176.300 -0.004 0.000 0.930 11 R CA 0.686 56.784 56.100 -0.002 0.000 0.649 11 R CB -2.602 27.699 30.300 0.000 0.000 1.350 11 R HN 0.639 nan 8.270 nan 0.000 0.453 12 T N -3.499 111.050 114.554 -0.008 0.000 3.098 12 T HA -0.088 4.262 4.350 0.000 0.000 0.266 12 T C 1.017 175.698 174.700 -0.030 0.000 1.145 12 T CA 1.134 63.228 62.100 -0.010 0.000 1.092 12 T CB -0.083 68.780 68.868 -0.008 0.000 0.908 12 T HN 0.583 nan 8.240 nan 0.000 0.526 13 T N -2.527 112.000 114.554 -0.045 0.000 2.930 13 T HA 0.644 4.994 4.350 0.000 0.000 0.290 13 T C -0.461 174.159 174.700 -0.134 0.000 1.052 13 T CA -0.755 61.284 62.100 -0.101 0.000 1.017 13 T CB 2.219 71.020 68.868 -0.111 0.000 1.137 13 T HN 0.232 nan 8.240 nan 0.000 0.511 14 Y N -1.043 119.153 120.300 -0.174 0.000 2.927 14 Y HA 0.114 4.664 4.550 0.000 0.000 0.464 14 Y C -1.141 174.664 175.900 -0.159 0.000 1.224 14 Y CA -0.347 57.682 58.100 -0.118 0.000 2.408 14 Y CB -1.006 37.416 38.460 -0.064 0.000 1.264 14 Y HN 0.859 nan 8.280 nan 0.000 0.636 15 F N 0.119 120.069 119.950 -0.000 0.000 2.619 15 F HA 0.557 5.084 4.527 0.000 0.000 0.308 15 F C -0.083 175.627 175.800 -0.149 0.000 1.097 15 F CA -0.553 57.387 58.000 -0.101 0.000 0.953 15 F CB 1.904 40.864 39.000 -0.067 0.000 1.287 15 F HN 0.302 nan 8.300 nan 0.000 0.446 16 S N 1.319 116.909 115.700 -0.183 0.000 2.655 16 S HA 0.460 4.930 4.470 0.000 0.000 0.265 16 S C -2.239 172.343 174.600 -0.030 0.000 1.240 16 S CA -1.081 56.938 58.200 -0.302 0.000 0.986 16 S CB 1.470 64.270 63.200 -0.666 0.000 0.985 16 S HN 0.386 nan 8.310 nan 0.000 0.562 17 P HA 0.020 nan 4.420 nan 0.000 0.225 17 P C 0.328 177.612 177.300 -0.028 0.000 1.148 17 P CA 0.930 64.040 63.100 0.018 0.000 0.779 17 P CB -0.030 31.697 31.700 0.045 0.000 0.780 18 E N -1.770 118.402 120.200 -0.046 0.000 2.479 18 E HA 0.228 4.578 4.350 0.000 0.000 0.193 18 E C 1.629 178.177 176.600 -0.086 0.000 1.049 18 E CA 0.569 56.935 56.400 -0.057 0.000 0.870 18 E CB -0.736 28.940 29.700 -0.041 0.000 0.944 18 E HN 0.105 nan 8.360 nan 0.000 0.492 19 G N 0.722 109.460 108.800 -0.104 0.000 2.328 19 G HA2 -0.397 3.563 3.960 0.000 0.000 0.256 19 G HA3 -0.397 3.563 3.960 0.000 0.000 0.256 19 G C 0.777 175.703 174.900 0.043 0.000 1.014 19 G CA 0.183 45.190 45.100 -0.155 0.000 0.620 19 G HN 0.637 nan 8.290 nan 0.000 0.530 20 A N 0.114 122.933 122.820 -0.001 0.000 2.567 20 A HA 0.545 4.865 4.320 0.000 0.000 0.236 20 A C 1.636 179.221 177.584 0.002 0.000 1.088 20 A CA 0.795 52.834 52.037 0.003 0.000 0.776 20 A CB 0.154 19.159 19.000 0.008 0.000 1.033 20 A HN 1.264 nan 8.150 nan 0.000 0.513 21 V N 0.938 120.803 119.914 -0.082 0.000 4.245 21 V HA -0.165 3.955 4.120 0.000 0.000 0.242 21 V C 1.757 177.923 176.094 0.119 0.000 0.851 21 V CA 1.489 63.741 62.300 -0.079 0.000 0.871 21 V CB -1.363 30.256 31.823 -0.340 0.000 1.057 21 V HN 0.930 nan 8.190 nan 0.000 0.341 22 Y N 0.069 120.207 120.300 -0.270 0.000 2.012 22 Y HA -0.377 4.173 4.550 0.000 0.000 0.243 22 Y C 2.743 178.162 175.900 -0.802 0.000 1.237 22 Y CA 2.499 60.241 58.100 -0.597 0.000 1.057 22 Y CB -1.073 37.093 38.460 -0.490 0.000 0.866 22 Y HN 0.381 nan 8.280 nan 0.000 0.511 23 Q N -0.244 119.405 119.800 -0.252 0.000 2.112 23 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 23 Q C 2.540 178.494 176.000 -0.076 0.000 0.987 23 Q CA 1.723 57.442 55.803 -0.139 0.000 0.858 23 Q CB -0.964 27.753 28.738 -0.035 0.000 0.905 23 Q HN 0.481 nan 8.270 nan 0.000 0.420 24 V N 1.689 121.553 119.914 -0.083 0.000 2.295 24 V HA -0.238 3.882 4.120 0.000 0.000 0.246 24 V C 2.312 178.399 176.094 -0.011 0.000 1.049 24 V CA 1.809 64.090 62.300 -0.030 0.000 1.024 24 V CB -0.520 31.283 31.823 -0.032 0.000 0.648 24 V HN 0.315 nan 8.190 nan 0.000 0.447 25 E N -0.197 119.967 120.200 -0.059 0.000 2.049 25 E HA -0.236 4.114 4.350 0.000 0.000 0.198 25 E C 2.207 178.917 176.600 0.184 0.000 1.007 25 E CA 1.782 58.196 56.400 0.024 0.000 0.809 25 E CB -0.560 29.130 29.700 -0.017 0.000 0.749 25 E HN 0.681 nan 8.360 nan 0.000 0.450 26 Y N 0.519 120.856 120.300 0.062 0.000 2.242 26 Y HA -0.014 4.536 4.550 0.000 0.000 0.291 26 Y C 2.475 178.396 175.900 0.035 0.000 1.137 26 Y CA 0.262 58.394 58.100 0.054 0.000 1.181 26 Y CB -1.357 37.140 38.460 0.061 0.000 0.989 26 Y HN 0.018 nan 8.280 nan 0.000 0.527 27 A N 0.305 123.229 122.820 0.173 0.000 1.877 27 A HA -0.143 4.177 4.320 0.000 0.000 0.216 27 A C 2.406 180.026 177.584 0.060 0.000 1.186 27 A CA 1.453 53.545 52.037 0.093 0.000 0.620 27 A CB -1.136 17.896 19.000 0.053 0.000 0.822 27 A HN 0.424 nan 8.150 nan 0.000 0.443 28 L N -0.827 120.428 121.223 0.053 0.000 2.012 28 L HA -0.228 4.112 4.340 0.000 0.000 0.210 28 L C 2.661 179.529 176.870 -0.003 0.000 1.073 28 L CA 1.827 56.676 54.840 0.016 0.000 0.748 28 L CB -0.474 41.596 42.059 0.019 0.000 0.891 28 L HN 0.508 nan 8.230 nan 0.000 0.431 29 E N -0.334 119.892 120.200 0.043 0.000 2.171 29 E HA -0.243 4.107 4.350 0.000 0.000 0.197 29 E C 2.250 178.845 176.600 -0.007 0.000 0.997 29 E CA 1.627 58.034 56.400 0.012 0.000 0.810 29 E CB -0.135 29.622 29.700 0.094 0.000 0.738 29 E HN 0.293 nan 8.360 nan 0.000 0.467 30 S N -0.829 114.910 115.700 0.066 0.000 2.357 30 S HA -0.059 4.411 4.470 0.000 0.000 0.221 30 S C 1.835 176.461 174.600 0.043 0.000 1.031 30 S CA 1.092 59.361 58.200 0.116 0.000 0.982 30 S CB -0.272 62.978 63.200 0.082 0.000 0.853 30 S HN 0.346 nan 8.310 nan 0.000 0.458 31 I N 2.787 123.343 120.570 -0.023 0.000 2.264 31 I HA -0.120 4.050 4.170 0.000 0.000 0.248 31 I C 2.604 178.654 176.117 -0.111 0.000 1.111 31 I CA 1.682 62.946 61.300 -0.061 0.000 1.382 31 I CB -1.981 35.975 38.000 -0.073 0.000 1.060 31 I HN 0.524 nan 8.210 nan 0.000 0.418 32 S N 0.188 115.764 115.700 -0.207 0.000 2.528 32 S HA -0.174 4.296 4.470 0.000 0.000 0.244 32 S C 1.507 175.875 174.600 -0.387 0.000 0.982 32 S CA 0.935 58.948 58.200 -0.311 0.000 0.953 32 S CB -0.667 62.303 63.200 -0.383 0.000 0.754 32 S HN 0.526 nan 8.310 nan 0.000 0.529 33 H N 0.350 119.406 119.070 -0.022 0.000 2.652 33 H HA 0.544 5.100 4.556 0.000 0.000 0.274 33 H C 0.980 176.294 175.328 -0.024 0.000 1.021 33 H CA 0.219 56.255 56.048 -0.021 0.000 1.187 33 H CB -0.062 29.689 29.762 -0.018 0.000 1.505 33 H HN 0.547 nan 8.280 nan 0.000 0.530 34 A N 1.083 123.927 122.820 0.040 0.000 2.351 34 A HA 0.477 4.797 4.320 0.000 0.000 0.257 34 A C 1.047 178.629 177.584 -0.004 0.000 1.087 34 A CA 0.150 52.195 52.037 0.014 0.000 0.798 34 A CB 0.062 19.053 19.000 -0.016 0.000 1.033 34 A HN 0.318 nan 8.150 nan 0.000 0.488 35 G N 0.991 109.789 108.800 -0.003 0.000 2.287 35 G HA2 0.357 4.317 3.960 0.000 0.000 0.235 35 G HA3 0.357 4.317 3.960 0.000 0.000 0.235 35 G C 0.305 175.190 174.900 -0.024 0.000 1.258 35 G CA 0.334 45.428 45.100 -0.010 0.000 0.884 35 G HN 0.794 nan 8.290 nan 0.000 0.518 36 T N 1.121 115.659 114.554 -0.026 0.000 2.916 36 T HA 0.467 4.817 4.350 0.000 0.000 0.303 36 T C 0.567 175.242 174.700 -0.041 0.000 1.025 36 T CA 0.731 62.808 62.100 -0.039 0.000 1.142 36 T CB 1.180 70.027 68.868 -0.035 0.000 0.947 36 T HN 0.939 nan 8.240 nan 0.000 0.544 37 A N 3.762 126.546 122.820 -0.060 0.000 2.356 37 A HA 0.783 5.103 4.320 0.000 0.000 0.310 37 A C -0.620 176.912 177.584 -0.087 0.000 1.075 37 A CA -0.737 51.260 52.037 -0.067 0.000 0.746 37 A CB 0.865 19.826 19.000 -0.065 0.000 1.221 37 A HN 0.829 nan 8.150 nan 0.000 0.443 38 I N 1.581 122.097 120.570 -0.090 0.000 2.608 38 I HA 0.620 4.790 4.170 0.000 0.000 0.295 38 I C 0.391 176.433 176.117 -0.124 0.000 1.049 38 I CA -0.662 60.577 61.300 -0.103 0.000 1.063 38 I CB 2.631 40.589 38.000 -0.070 0.000 1.248 38 I HN 0.761 nan 8.210 nan 0.000 0.424 39 G N 6.844 115.572 108.800 -0.121 0.000 2.683 39 G HA2 0.731 4.691 3.960 0.000 0.000 0.299 39 G HA3 0.731 4.691 3.960 0.000 0.000 0.299 39 G C -1.110 173.733 174.900 -0.096 0.000 1.432 39 G CA -0.270 44.765 45.100 -0.108 0.000 0.978 39 G HN 0.429 nan 8.290 nan 0.000 0.513 40 I N 3.094 123.613 120.570 -0.084 0.000 2.436 40 I HA 0.367 4.537 4.170 0.000 0.000 0.289 40 I C -0.154 175.953 176.117 -0.018 0.000 1.010 40 I CA -0.771 60.494 61.300 -0.058 0.000 1.098 40 I CB 2.355 40.356 38.000 0.001 0.000 1.266 40 I HN 0.256 nan 8.210 nan 0.000 0.434 41 M N 6.550 126.151 119.600 0.001 0.000 2.061 41 M HA 0.578 5.058 4.480 0.000 0.000 0.346 41 M C -0.430 175.949 176.300 0.133 0.000 1.112 41 M CA -0.163 55.162 55.300 0.042 0.000 1.021 41 M CB 1.198 33.828 32.600 0.050 0.000 1.530 41 M HN 0.769 nan 8.290 nan 0.000 0.437 42 A N 3.534 126.381 122.820 0.044 0.000 2.301 42 A HA 0.529 4.849 4.320 0.000 0.000 0.287 42 A C 1.003 178.595 177.584 0.014 0.000 1.274 42 A CA 0.180 52.246 52.037 0.048 0.000 0.865 42 A CB 0.138 19.130 19.000 -0.012 0.000 1.324 42 A HN 0.928 nan 8.150 nan 0.000 0.508 43 S N -0.702 115.009 115.700 0.019 0.000 2.470 43 S HA -0.048 4.422 4.470 0.000 0.000 0.225 43 S C 0.440 175.080 174.600 0.066 0.000 1.006 43 S CA 1.050 59.288 58.200 0.063 0.000 0.934 43 S CB -0.161 63.072 63.200 0.055 0.000 0.778 43 S HN 0.762 nan 8.310 nan 0.000 0.517 44 D N 0.157 120.531 120.400 -0.045 0.000 2.538 44 D HA 0.476 5.116 4.640 0.000 0.000 0.231 44 D C 0.596 176.657 176.300 -0.399 0.000 1.229 44 D CA 0.019 53.989 54.000 -0.051 0.000 0.828 44 D CB 0.272 41.082 40.800 0.016 0.000 1.035 44 D HN 0.521 nan 8.370 nan 0.000 0.495 45 G N -0.360 107.926 108.800 -0.857 0.000 2.320 45 G HA2 0.388 4.348 3.960 0.000 0.000 0.297 45 G HA3 0.388 4.348 3.960 0.000 0.000 0.297 45 G C -1.869 172.680 174.900 -0.585 0.000 1.344 45 G CA -0.984 43.503 45.100 -1.021 0.000 0.851 45 G HN 0.091 nan 8.290 nan 0.000 0.567 46 I N -0.509 119.872 120.570 -0.315 0.000 2.785 46 I HA 0.666 4.836 4.170 0.000 0.000 0.302 46 I C -0.482 175.572 176.117 -0.105 0.000 1.069 46 I CA -1.343 59.883 61.300 -0.123 0.000 1.045 46 I CB 2.381 40.381 38.000 -0.001 0.000 1.236 46 I HN 0.311 nan 8.210 nan 0.000 0.429 47 V N 5.505 125.344 119.914 -0.125 0.000 2.588 47 V HA 0.494 4.614 4.120 0.000 0.000 0.304 47 V C -0.463 175.436 176.094 -0.325 0.000 1.042 47 V CA -0.541 61.611 62.300 -0.247 0.000 0.877 47 V CB 2.222 33.931 31.823 -0.189 0.000 0.996 47 V HN 0.452 nan 8.190 nan 0.000 0.425 48 L N 3.970 124.884 121.223 -0.514 0.000 2.356 48 L HA 0.900 5.240 4.340 0.000 0.000 0.277 48 L C -0.083 176.359 176.870 -0.713 0.000 0.996 48 L CA -0.497 54.077 54.840 -0.443 0.000 0.822 48 L CB 1.910 43.794 42.059 -0.291 0.000 1.256 48 L HN 0.802 nan 8.230 nan 0.000 0.413 49 A N 3.219 125.771 122.820 -0.446 0.000 2.374 49 A HA 0.941 5.261 4.320 0.000 0.000 0.305 49 A C -0.986 176.548 177.584 -0.083 0.000 1.053 49 A CA -0.372 51.508 52.037 -0.261 0.000 0.726 49 A CB 1.830 20.836 19.000 0.011 0.000 1.229 49 A HN 0.737 nan 8.150 nan 0.000 0.431 50 A N 1.491 124.299 122.820 -0.020 0.000 2.475 50 A HA 0.759 5.079 4.320 0.000 0.000 0.301 50 A C -0.722 176.867 177.584 0.010 0.000 1.059 50 A CA -0.464 51.562 52.037 -0.018 0.000 0.710 50 A CB 1.226 20.203 19.000 -0.038 0.000 1.288 50 A HN 0.840 nan 8.150 nan 0.000 0.408 51 E N 1.345 121.545 120.200 -0.001 0.000 2.134 51 E HA 0.329 4.679 4.350 0.000 0.000 0.278 51 E C -0.438 176.156 176.600 -0.009 0.000 0.959 51 E CA -0.576 55.823 56.400 -0.001 0.000 0.783 51 E CB 0.605 30.303 29.700 -0.003 0.000 1.095 51 E HN 0.556 nan 8.360 nan 0.000 0.399 52 R N 3.753 124.244 120.500 -0.014 0.000 2.404 52 R HA 0.025 4.365 4.340 0.000 0.000 0.315 52 R C 0.164 176.453 176.300 -0.017 0.000 1.032 52 R CA 0.259 56.347 56.100 -0.019 0.000 0.992 52 R CB 0.460 30.742 30.300 -0.030 0.000 0.959 52 R HN 0.330 nan 8.270 nan 0.000 0.428 53 K N 2.983 123.377 120.400 -0.010 0.000 2.249 53 K HA 0.108 4.428 4.320 0.000 0.000 0.280 53 K C -0.574 176.021 176.600 -0.010 0.000 1.033 53 K CA -0.341 55.942 56.287 -0.007 0.000 0.946 53 K CB 0.740 33.241 32.500 0.001 0.000 1.005 53 K HN 0.306 nan 8.250 nan 0.000 0.469 54 V N 2.203 122.109 119.914 -0.013 0.000 3.605 54 V HA -0.265 3.855 4.120 0.000 0.000 0.507 54 V C -0.296 175.786 176.094 -0.020 0.000 0.682 54 V CA 1.237 63.528 62.300 -0.015 0.000 2.051 54 V CB -1.680 30.137 31.823 -0.011 0.000 2.472 54 V HN 1.116 nan 8.190 nan 0.000 0.509 55 T N 1.616 116.154 114.554 -0.026 0.000 2.841 55 T HA 0.901 5.251 4.350 0.000 0.000 0.296 55 T C -0.512 174.170 174.700 -0.032 0.000 1.166 55 T CA -0.130 61.950 62.100 -0.034 0.000 1.007 55 T CB 2.323 71.160 68.868 -0.053 0.000 1.253 55 T HN 1.760 nan 8.240 nan 0.000 0.511 56 S N -1.239 114.441 115.700 -0.033 0.000 2.671 56 S HA 0.540 5.010 4.470 0.000 0.000 0.277 56 S C 0.949 175.531 174.600 -0.030 0.000 1.165 56 S CA -0.138 58.046 58.200 -0.027 0.000 0.822 56 S CB 1.222 64.412 63.200 -0.018 0.000 1.150 56 S HN 0.779 nan 8.310 nan 0.000 0.479 57 T N 2.220 116.761 114.554 -0.021 0.000 2.777 57 T HA -0.017 4.333 4.350 0.000 0.000 0.266 57 T C 1.500 176.193 174.700 -0.012 0.000 1.040 57 T CA 1.322 63.412 62.100 -0.017 0.000 1.141 57 T CB -0.313 68.550 68.868 -0.008 0.000 0.868 57 T HN 0.382 nan 8.240 nan 0.000 0.444 58 L N 0.375 121.593 121.223 -0.009 0.000 2.313 58 L HA 0.265 4.605 4.340 0.000 0.000 0.214 58 L C 0.802 177.669 176.870 -0.005 0.000 1.119 58 L CA 0.224 55.062 54.840 -0.004 0.000 0.809 58 L CB -1.405 40.653 42.059 -0.002 0.000 0.933 58 L HN 0.275 nan 8.230 nan 0.000 0.449 59 L N 1.405 122.621 121.223 -0.012 0.000 2.615 59 L HA -0.015 4.325 4.340 0.000 0.000 0.271 59 L C 0.555 177.420 176.870 -0.009 0.000 1.183 59 L CA 0.124 54.957 54.840 -0.011 0.000 0.933 59 L CB -0.254 41.794 42.059 -0.020 0.000 1.199 59 L HN 0.102 nan 8.230 nan 0.000 0.487 60 E N 3.578 123.778 120.200 -0.000 0.000 2.328 60 E HA -0.026 4.324 4.350 0.000 0.000 0.265 60 E C 0.525 177.128 176.600 0.005 0.000 1.057 60 E CA 0.669 57.073 56.400 0.007 0.000 0.916 60 E CB 0.718 30.425 29.700 0.012 0.000 0.993 60 E HN 0.748 nan 8.360 nan 0.000 0.446 61 Q N 3.127 122.932 119.800 0.009 0.000 2.297 61 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 61 Q C 0.058 176.076 176.000 0.029 0.000 0.931 61 Q CA 0.617 56.426 55.803 0.010 0.000 0.885 61 Q CB 0.349 29.088 28.738 0.001 0.000 0.991 61 Q HN 0.582 nan 8.270 nan 0.000 0.498 62 D N 1.219 121.644 120.400 0.041 0.000 2.404 62 D HA -0.023 4.617 4.640 0.000 0.000 0.256 62 D C -0.123 176.195 176.300 0.031 0.000 1.189 62 D CA 0.363 54.389 54.000 0.044 0.000 0.965 62 D CB -0.322 40.505 40.800 0.044 0.000 0.901 62 D HN 0.062 nan 8.370 nan 0.000 0.517 63 S N -0.643 115.060 115.700 0.005 0.000 3.661 63 S HA -0.234 4.236 4.470 0.000 0.000 0.856 63 S C 0.059 174.637 174.600 -0.037 0.000 1.259 63 S CA 0.768 58.963 58.200 -0.008 0.000 0.753 63 S CB 0.042 63.237 63.200 -0.008 0.000 0.736 63 S HN 0.325 nan 8.310 nan 0.000 0.290 64 T N 3.339 117.853 114.554 -0.067 0.000 3.477 64 T HA 0.251 4.601 4.350 0.000 0.000 0.277 64 T C 0.592 175.152 174.700 -0.232 0.000 1.090 64 T CA -0.008 61.982 62.100 -0.184 0.000 1.635 64 T CB 0.503 69.224 68.868 -0.244 0.000 0.817 64 T HN 0.751 nan 8.240 nan 0.000 0.609 65 E N 0.795 120.929 120.200 -0.111 0.000 2.489 65 E HA 0.171 4.521 4.350 0.000 0.000 0.193 65 E C 1.112 177.732 176.600 0.033 0.000 1.057 65 E CA 0.172 56.575 56.400 0.006 0.000 0.866 65 E CB 0.235 29.951 29.700 0.027 0.000 0.916 65 E HN 0.384 nan 8.360 nan 0.000 0.500 66 K N -0.315 120.012 120.400 -0.121 0.000 2.598 66 K HA 0.208 4.528 4.320 0.000 0.000 0.214 66 K C -0.594 175.968 176.600 -0.064 0.000 1.575 66 K CA -0.294 55.988 56.287 -0.007 0.000 1.042 66 K CB 0.957 33.448 32.500 -0.014 0.000 1.338 66 K HN -0.052 nan 8.250 nan 0.000 0.590 67 L N 1.901 122.938 121.223 -0.310 0.000 2.319 67 L HA 0.405 4.745 4.340 0.000 0.000 0.281 67 L C -1.298 175.322 176.870 -0.416 0.000 1.005 67 L CA -0.470 54.231 54.840 -0.232 0.000 0.828 67 L CB 0.635 42.590 42.059 -0.173 0.000 1.227 67 L HN 0.009 nan 8.230 nan 0.000 0.415 68 Y N 1.990 122.277 120.300 -0.023 0.000 2.409 68 Y HA 0.453 5.003 4.550 -0.000 0.000 0.343 68 Y C 0.186 176.063 175.900 -0.039 0.000 0.973 68 Y CA -0.910 57.176 58.100 -0.023 0.000 1.064 68 Y CB 1.929 40.377 38.460 -0.020 0.000 1.207 68 Y HN 0.377 nan 8.280 nan 0.000 0.452 69 K N 3.303 123.765 120.400 0.104 0.000 2.297 69 K HA 0.337 4.657 4.320 0.000 0.000 0.286 69 K C -0.121 176.508 176.600 0.049 0.000 1.053 69 K CA -0.050 56.266 56.287 0.048 0.000 0.940 69 K CB 0.477 32.991 32.500 0.024 0.000 1.019 69 K HN 0.875 nan 8.250 nan 0.000 0.475 70 L N 2.727 123.962 121.223 0.020 0.000 2.286 70 L HA 0.175 4.515 4.340 0.000 0.000 0.203 70 L C 1.146 178.015 176.870 -0.002 0.000 1.068 70 L CA 0.322 55.159 54.840 -0.004 0.000 0.811 70 L CB -0.025 42.015 42.059 -0.031 0.000 0.989 70 L HN 0.753 nan 8.230 nan 0.000 0.467 71 N N -1.669 117.033 118.700 0.003 0.000 3.278 71 N HA 0.097 4.837 4.740 0.000 0.000 0.307 71 N C -0.464 175.056 175.510 0.017 0.000 1.551 71 N CA -0.594 52.460 53.050 0.007 0.000 0.794 71 N CB 1.748 40.231 38.487 -0.006 0.000 1.770 71 N HN -0.206 nan 8.380 nan 0.000 0.612 72 D N 0.016 120.432 120.400 0.026 0.000 2.333 72 D HA 0.069 4.709 4.640 0.000 0.000 0.208 72 D C 0.289 176.612 176.300 0.039 0.000 0.984 72 D CA 1.087 55.105 54.000 0.030 0.000 0.873 72 D CB 0.373 41.200 40.800 0.046 0.000 0.935 72 D HN 0.362 nan 8.370 nan 0.000 0.521 73 K N -0.404 120.029 120.400 0.055 0.000 2.402 73 K HA 0.252 4.572 4.320 0.000 0.000 0.204 73 K C -0.013 176.645 176.600 0.096 0.000 1.056 73 K CA -0.041 56.304 56.287 0.096 0.000 1.069 73 K CB 1.854 34.438 32.500 0.139 0.000 0.888 73 K HN -0.019 nan 8.250 nan 0.000 0.546 74 I N 0.644 121.248 120.570 0.056 0.000 2.608 74 I HA 0.418 4.588 4.170 0.000 0.000 0.295 74 I C -0.930 175.213 176.117 0.045 0.000 1.049 74 I CA -0.773 60.564 61.300 0.061 0.000 1.063 74 I CB 2.236 40.253 38.000 0.029 0.000 1.248 74 I HN -0.110 nan 8.210 nan 0.000 0.424 75 A N 4.552 127.405 122.820 0.055 0.000 2.587 75 A HA 0.945 5.265 4.320 0.000 0.000 0.293 75 A C -1.224 176.370 177.584 0.017 0.000 1.087 75 A CA -0.677 51.375 52.037 0.025 0.000 0.692 75 A CB 1.883 20.884 19.000 0.003 0.000 1.291 75 A HN 0.780 nan 8.150 nan 0.000 0.407 76 V N -2.170 117.736 119.914 -0.014 0.000 3.040 76 V HA 0.985 5.105 4.120 0.000 0.000 0.312 76 V C -0.054 176.055 176.094 0.026 0.000 1.115 76 V CA -0.455 61.802 62.300 -0.071 0.000 0.998 76 V CB 1.368 33.008 31.823 -0.305 0.000 1.042 76 V HN 2.097 nan 8.190 nan 0.000 0.433 77 A N 2.460 125.295 122.820 0.025 0.000 2.318 77 A HA 0.875 5.195 4.320 0.000 0.000 0.324 77 A C -0.554 177.100 177.584 0.116 0.000 1.170 77 A CA -0.680 51.383 52.037 0.044 0.000 0.810 77 A CB 1.472 20.452 19.000 -0.033 0.000 1.198 77 A HN 1.288 nan 8.150 nan 0.000 0.484 78 V N 0.995 120.995 119.914 0.143 0.000 2.532 78 V HA 0.768 4.888 4.120 0.000 0.000 0.295 78 V C 0.429 176.501 176.094 -0.037 0.000 1.041 78 V CA -0.105 62.234 62.300 0.065 0.000 0.926 78 V CB 1.515 33.438 31.823 0.167 0.000 0.992 78 V HN 1.281 nan 8.190 nan 0.000 0.457 79 A N 2.808 125.545 122.820 -0.140 0.000 2.499 79 A HA 0.920 5.240 4.320 0.000 0.000 0.280 79 A C 0.131 177.632 177.584 -0.138 0.000 1.135 79 A CA 0.262 52.233 52.037 -0.110 0.000 0.744 79 A CB 1.034 19.968 19.000 -0.109 0.000 1.213 79 A HN 1.841 nan 8.150 nan 0.000 0.434 80 G N 0.723 109.471 108.800 -0.087 0.000 2.247 80 G HA2 0.275 4.235 3.960 0.000 0.000 0.229 80 G HA3 0.275 4.235 3.960 0.000 0.000 0.229 80 G C -1.235 173.638 174.900 -0.046 0.000 1.345 80 G CA -0.934 44.121 45.100 -0.074 0.000 1.100 80 G HN 0.863 nan 8.290 nan 0.000 0.473 81 L N 2.440 123.638 121.223 -0.041 0.000 2.530 81 L HA 0.214 4.554 4.340 0.000 0.000 0.273 81 L C 2.220 179.082 176.870 -0.014 0.000 1.141 81 L CA 1.091 55.922 54.840 -0.014 0.000 0.905 81 L CB -0.365 41.693 42.059 -0.002 0.000 1.202 81 L HN 0.782 nan 8.230 nan 0.000 0.473 82 T N 2.533 117.094 114.554 0.011 0.000 2.720 82 T HA -0.223 4.127 4.350 0.000 0.000 0.268 82 T C 1.918 176.625 174.700 0.011 0.000 1.037 82 T CA 1.736 63.856 62.100 0.033 0.000 1.144 82 T CB 0.185 69.098 68.868 0.075 0.000 0.864 82 T HN 0.746 nan 8.240 nan 0.000 0.444 83 A N 2.127 124.959 122.820 0.020 0.000 1.883 83 A HA -0.187 4.133 4.320 0.000 0.000 0.217 83 A C 2.115 179.722 177.584 0.037 0.000 1.186 83 A CA 2.010 54.061 52.037 0.023 0.000 0.624 83 A CB -0.816 18.199 19.000 0.026 0.000 0.822 83 A HN 0.383 nan 8.150 nan 0.000 0.444 84 D N 0.038 120.473 120.400 0.057 0.000 2.117 84 D HA -0.039 4.601 4.640 0.000 0.000 0.197 84 D C 2.222 178.570 176.300 0.081 0.000 0.987 84 D CA 1.513 55.607 54.000 0.157 0.000 0.829 84 D CB -0.494 40.416 40.800 0.182 0.000 0.961 84 D HN 0.435 nan 8.370 nan 0.000 0.460 85 A N 1.282 124.094 122.820 -0.013 0.000 1.859 85 A HA -0.268 4.052 4.320 0.000 0.000 0.217 85 A C 2.052 179.608 177.584 -0.047 0.000 1.198 85 A CA 1.839 53.864 52.037 -0.020 0.000 0.629 85 A CB -0.712 18.247 19.000 -0.068 0.000 0.830 85 A HN 0.231 nan 8.150 nan 0.000 0.446 86 E N -0.399 119.722 120.200 -0.132 0.000 2.097 86 E HA -0.212 4.138 4.350 0.000 0.000 0.196 86 E C 1.980 178.527 176.600 -0.087 0.000 1.000 86 E CA 1.327 57.625 56.400 -0.170 0.000 0.804 86 E CB -0.413 29.217 29.700 -0.116 0.000 0.740 86 E HN 0.564 nan 8.360 nan 0.000 0.454 87 I N 1.215 121.772 120.570 -0.021 0.000 2.151 87 I HA -0.282 3.888 4.170 0.000 0.000 0.243 87 I C 2.524 178.595 176.117 -0.077 0.000 1.080 87 I CA 1.409 62.714 61.300 0.008 0.000 1.339 87 I CB -1.201 36.883 38.000 0.139 0.000 1.039 87 I HN 0.164 nan 8.210 nan 0.000 0.409 88 L N -0.089 121.034 121.223 -0.165 0.000 2.056 88 L HA -0.202 4.138 4.340 0.000 0.000 0.207 88 L C 2.647 179.417 176.870 -0.167 0.000 1.078 88 L CA 0.987 55.692 54.840 -0.225 0.000 0.749 88 L CB -0.454 41.481 42.059 -0.207 0.000 0.901 88 L HN 0.148 nan 8.230 nan 0.000 0.433 89 I N 0.449 120.920 120.570 -0.164 0.000 2.068 89 I HA -0.386 3.784 4.170 0.000 0.000 0.238 89 I C 2.367 178.400 176.117 -0.140 0.000 1.046 89 I CA 2.192 63.358 61.300 -0.225 0.000 1.306 89 I CB -1.140 36.684 38.000 -0.294 0.000 1.023 89 I HN 0.426 nan 8.210 nan 0.000 0.399 90 N N 0.966 119.605 118.700 -0.101 0.000 2.060 90 N HA -0.240 4.500 4.740 0.000 0.000 0.195 90 N C 1.859 177.350 175.510 -0.031 0.000 1.028 90 N CA 2.985 56.005 53.050 -0.050 0.000 0.861 90 N CB -0.309 38.160 38.487 -0.029 0.000 1.029 90 N HN 0.524 nan 8.380 nan 0.000 0.428 91 T N -2.627 111.904 114.554 -0.038 0.000 2.788 91 T HA -0.022 4.328 4.350 0.000 0.000 0.268 91 T C 1.901 176.603 174.700 0.003 0.000 1.044 91 T CA 1.449 63.540 62.100 -0.016 0.000 1.139 91 T CB -0.761 68.090 68.868 -0.028 0.000 0.867 91 T HN 0.287 nan 8.240 nan 0.000 0.454 92 A N 2.201 125.001 122.820 -0.033 0.000 1.858 92 A HA -0.032 4.288 4.320 0.000 0.000 0.216 92 A C 2.611 180.199 177.584 0.007 0.000 1.190 92 A CA 1.558 53.587 52.037 -0.012 0.000 0.617 92 A CB -0.747 18.194 19.000 -0.098 0.000 0.827 92 A HN 0.589 nan 8.150 nan 0.000 0.443 93 R N -0.569 119.920 120.500 -0.019 0.000 2.103 93 R HA -0.155 4.185 4.340 0.000 0.000 0.242 93 R C 1.953 178.268 176.300 0.025 0.000 1.142 93 R CA 1.571 57.669 56.100 -0.004 0.000 0.960 93 R CB -0.561 29.736 30.300 -0.004 0.000 0.858 93 R HN 0.459 nan 8.270 nan 0.000 0.439 94 I N 0.200 120.794 120.570 0.041 0.000 2.142 94 I HA -0.271 3.899 4.170 0.000 0.000 0.240 94 I C 2.433 178.620 176.117 0.116 0.000 1.078 94 I CA 1.642 62.978 61.300 0.061 0.000 1.343 94 I CB -1.553 36.478 38.000 0.050 0.000 1.046 94 I HN 0.230 nan 8.210 nan 0.000 0.405 95 H N 1.763 120.833 119.070 -0.000 0.000 2.357 95 H HA -0.170 4.386 4.556 0.000 0.000 0.296 95 H C 2.107 177.461 175.328 0.044 0.000 1.108 95 H CA 2.030 58.086 56.048 0.014 0.000 1.273 95 H CB -0.194 29.555 29.762 -0.021 0.000 1.367 95 H HN 0.282 nan 8.280 nan 0.000 0.498 96 A N 0.540 123.331 122.820 -0.048 0.000 1.902 96 A HA -0.174 4.146 4.320 0.000 0.000 0.217 96 A C 2.333 179.938 177.584 0.036 0.000 1.181 96 A CA 1.685 53.663 52.037 -0.098 0.000 0.623 96 A CB -0.317 18.635 19.000 -0.080 0.000 0.818 96 A HN 0.486 nan 8.150 nan 0.000 0.443 97 Q N -0.021 119.812 119.800 0.055 0.000 2.230 97 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 97 Q C 1.566 177.613 176.000 0.078 0.000 0.963 97 Q CA 1.022 56.863 55.803 0.063 0.000 0.866 97 Q CB -0.444 28.322 28.738 0.046 0.000 0.931 97 Q HN 0.662 nan 8.270 nan 0.000 0.452 98 N N -0.045 118.722 118.700 0.111 0.000 2.171 98 N HA -0.133 4.607 4.740 0.000 0.000 0.184 98 N C 1.682 177.255 175.510 0.105 0.000 1.021 98 N CA 0.722 53.832 53.050 0.100 0.000 0.854 98 N CB -0.359 38.211 38.487 0.138 0.000 0.994 98 N HN 0.272 nan 8.380 nan 0.000 0.426 99 Y N 1.595 121.932 120.300 0.061 0.000 2.128 99 Y HA -0.177 4.373 4.550 0.000 0.000 0.284 99 Y C 2.313 178.273 175.900 0.099 0.000 1.154 99 Y CA 1.197 59.361 58.100 0.106 0.000 1.149 99 Y CB -0.451 38.033 38.460 0.040 0.000 0.976 99 Y HN -0.033 nan 8.280 nan 0.000 0.505 100 L N 1.053 122.401 121.223 0.208 0.000 2.083 100 L HA -0.193 4.147 4.340 0.000 0.000 0.209 100 L C 2.317 179.195 176.870 0.013 0.000 1.083 100 L CA 2.039 56.951 54.840 0.120 0.000 0.752 100 L CB -0.822 41.302 42.059 0.108 0.000 0.899 100 L HN 0.212 nan 8.230 nan 0.000 0.433 101 K N -1.828 118.564 120.400 -0.013 0.000 2.217 101 K HA -0.099 4.221 4.320 0.000 0.000 0.202 101 K C 1.674 178.191 176.600 -0.137 0.000 1.051 101 K CA 1.482 57.737 56.287 -0.053 0.000 0.952 101 K CB 0.055 32.534 32.500 -0.035 0.000 0.736 101 K HN 0.398 nan 8.250 nan 0.000 0.453 102 T N -0.638 113.764 114.554 -0.253 0.000 2.939 102 T HA -0.023 4.327 4.350 0.000 0.000 0.254 102 T C 0.885 175.228 174.700 -0.595 0.000 1.041 102 T CA 0.932 62.737 62.100 -0.492 0.000 1.142 102 T CB -0.085 68.316 68.868 -0.779 0.000 0.874 102 T HN 0.209 nan 8.240 nan 0.000 0.452 103 Y N 0.587 120.722 120.300 -0.274 0.000 2.442 103 Y HA 0.399 4.949 4.550 0.000 0.000 0.250 103 Y C 1.217 177.035 175.900 -0.136 0.000 1.113 103 Y CA -0.879 57.068 58.100 -0.254 0.000 1.273 103 Y CB 0.098 38.279 38.460 -0.465 0.000 1.138 103 Y HN 0.046 nan 8.280 nan 0.000 0.522 104 N N 1.256 119.970 118.700 0.023 0.000 2.776 104 N HA -0.204 4.536 4.740 0.000 0.000 0.250 104 N C -0.933 174.621 175.510 0.073 0.000 1.112 104 N CA 1.074 54.147 53.050 0.038 0.000 0.733 104 N CB -1.064 37.438 38.487 0.024 0.000 1.097 104 N HN 0.535 nan 8.380 nan 0.000 0.558 105 E N 0.006 120.277 120.200 0.119 0.000 2.314 105 E HA 0.242 4.592 4.350 0.000 0.000 0.272 105 E C -1.113 175.637 176.600 0.250 0.000 0.884 105 E CA -0.833 55.660 56.400 0.156 0.000 0.753 105 E CB 1.312 31.104 29.700 0.153 0.000 1.213 105 E HN 0.021 nan 8.360 nan 0.000 0.432 106 D N 1.813 122.312 120.400 0.165 0.000 2.443 106 D HA 0.047 4.687 4.640 0.000 0.000 0.239 106 D C 0.114 176.467 176.300 0.090 0.000 1.136 106 D CA 0.174 54.251 54.000 0.128 0.000 0.879 106 D CB 0.800 41.637 40.800 0.061 0.000 1.195 106 D HN 0.380 nan 8.370 nan 0.000 0.443 107 I N 2.780 123.315 120.570 -0.059 0.000 2.668 107 I HA 0.020 4.190 4.170 0.000 0.000 0.285 107 I C -2.114 173.740 176.117 -0.438 0.000 1.168 107 I CA -1.285 59.666 61.300 -0.581 0.000 1.424 107 I CB 0.616 38.260 38.000 -0.592 0.000 1.377 107 I HN 0.051 nan 8.210 nan 0.000 0.560 108 P HA -0.027 nan 4.420 nan 0.000 0.265 108 P C 0.893 178.031 177.300 -0.271 0.000 1.193 108 P CA -0.230 62.704 63.100 -0.277 0.000 0.765 108 P CB 0.794 32.355 31.700 -0.231 0.000 0.823 109 V N 3.225 123.039 119.914 -0.166 0.000 2.278 109 V HA -0.293 3.827 4.120 0.000 0.000 0.251 109 V C 2.167 178.057 176.094 -0.339 0.000 1.062 109 V CA 2.302 64.502 62.300 -0.167 0.000 1.038 109 V CB -1.034 30.797 31.823 0.013 0.000 0.646 109 V HN 0.710 nan 8.190 nan 0.000 0.447 110 E N -0.086 119.927 120.200 -0.312 0.000 2.077 110 E HA -0.218 4.132 4.350 0.000 0.000 0.193 110 E C 2.217 178.530 176.600 -0.479 0.000 0.989 110 E CA 1.487 57.565 56.400 -0.537 0.000 0.800 110 E CB -0.198 29.334 29.700 -0.280 0.000 0.746 110 E HN 0.605 nan 8.360 nan 0.000 0.452 111 I N 1.172 121.543 120.570 -0.332 0.000 2.151 111 I HA -0.315 3.855 4.170 0.000 0.000 0.243 111 I C 2.617 178.559 176.117 -0.292 0.000 1.080 111 I CA 1.120 62.252 61.300 -0.280 0.000 1.339 111 I CB -0.203 37.602 38.000 -0.326 0.000 1.039 111 I HN 0.293 nan 8.210 nan 0.000 0.409 112 L N -0.130 120.853 121.223 -0.400 0.000 2.027 112 L HA -0.183 4.157 4.340 0.000 0.000 0.206 112 L C 2.484 179.117 176.870 -0.396 0.000 1.074 112 L CA 1.293 55.921 54.840 -0.353 0.000 0.745 112 L CB -0.132 41.707 42.059 -0.367 0.000 0.898 112 L HN -0.034 nan 8.230 nan 0.000 0.433 113 V N 0.330 119.831 119.914 -0.689 0.000 2.407 113 V HA -0.291 3.829 4.120 0.000 0.000 0.248 113 V C 2.767 178.318 176.094 -0.904 0.000 1.055 113 V CA 2.185 63.857 62.300 -1.047 0.000 1.049 113 V CB -0.800 30.104 31.823 -1.532 0.000 0.662 113 V HN 0.522 nan 8.190 nan 0.000 0.455 114 R N -0.054 119.959 120.500 -0.813 0.000 2.115 114 R HA -0.193 4.147 4.340 0.000 0.000 0.230 114 R C 2.420 178.561 176.300 -0.265 0.000 1.111 114 R CA 1.730 57.468 56.100 -0.604 0.000 0.976 114 R CB -0.127 29.979 30.300 -0.324 0.000 0.870 114 R HN 0.404 nan 8.270 nan 0.000 0.445 115 R N 0.657 121.049 120.500 -0.180 0.000 2.062 115 R HA -0.048 4.292 4.340 0.000 0.000 0.231 115 R C 2.291 178.534 176.300 -0.094 0.000 1.136 115 R CA 1.328 57.367 56.100 -0.101 0.000 0.948 115 R CB -0.710 29.545 30.300 -0.075 0.000 0.845 115 R HN 0.278 nan 8.270 nan 0.000 0.430 116 L N 0.105 121.265 121.223 -0.105 0.000 2.042 116 L HA -0.201 4.139 4.340 0.000 0.000 0.210 116 L C 2.010 178.862 176.870 -0.030 0.000 1.076 116 L CA 1.795 56.593 54.840 -0.070 0.000 0.749 116 L CB -0.225 41.801 42.059 -0.055 0.000 0.893 116 L HN 0.317 nan 8.230 nan 0.000 0.432 117 S N -0.525 115.137 115.700 -0.064 0.000 2.383 117 S HA -0.181 4.289 4.470 0.000 0.000 0.227 117 S C 1.460 176.095 174.600 0.058 0.000 1.026 117 S CA 1.258 59.476 58.200 0.029 0.000 0.981 117 S CB -0.291 62.919 63.200 0.017 0.000 0.818 117 S HN 0.490 nan 8.310 nan 0.000 0.472 118 D N 1.483 121.897 120.400 0.023 0.000 2.117 118 D HA -0.051 4.589 4.640 0.000 0.000 0.197 118 D C 1.904 178.255 176.300 0.085 0.000 0.987 118 D CA 0.683 54.716 54.000 0.054 0.000 0.829 118 D CB -0.256 40.560 40.800 0.027 0.000 0.961 118 D HN 0.239 nan 8.370 nan 0.000 0.460 119 I N 1.286 121.896 120.570 0.067 0.000 2.163 119 I HA -0.256 3.914 4.170 0.000 0.000 0.243 119 I C 2.185 178.439 176.117 0.229 0.000 1.085 119 I CA 1.276 62.656 61.300 0.133 0.000 1.347 119 I CB -0.781 37.241 38.000 0.037 0.000 1.044 119 I HN 0.058 nan 8.210 nan 0.000 0.408 120 K N 0.136 120.614 120.400 0.129 0.000 2.032 120 K HA -0.231 4.089 4.320 0.000 0.000 0.209 120 K C 2.120 178.844 176.600 0.206 0.000 1.048 120 K CA 1.174 57.571 56.287 0.182 0.000 0.927 120 K CB -0.313 32.255 32.500 0.114 0.000 0.712 120 K HN 0.271 nan 8.250 nan 0.000 0.441 121 Q N 0.821 120.705 119.800 0.139 0.000 2.152 121 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 121 Q C 2.000 178.025 176.000 0.043 0.000 0.985 121 Q CA 2.112 57.969 55.803 0.090 0.000 0.863 121 Q CB -0.431 28.356 28.738 0.082 0.000 0.904 121 Q HN 0.436 nan 8.270 nan 0.000 0.422 122 G N -0.522 108.324 108.800 0.076 0.000 2.433 122 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 122 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 122 G C 0.912 175.633 174.900 -0.299 0.000 1.186 122 G CA 0.787 45.811 45.100 -0.126 0.000 0.779 122 G HN 0.424 nan 8.290 nan 0.000 0.543 123 Y N 1.203 121.436 120.300 -0.112 0.000 2.736 123 Y HA 0.014 4.564 4.550 -0.000 0.000 0.298 123 Y C 2.835 178.649 175.900 -0.143 0.000 1.156 123 Y CA 1.195 59.231 58.100 -0.107 0.000 1.384 123 Y CB -0.243 38.204 38.460 -0.021 0.000 0.976 123 Y HN 0.135 nan 8.280 nan 0.000 0.556 124 T N -1.793 112.731 114.554 -0.050 0.000 3.015 124 T HA -0.032 4.318 4.350 0.000 0.000 0.250 124 T C 1.655 176.247 174.700 -0.181 0.000 1.057 124 T CA 0.592 62.638 62.100 -0.090 0.000 1.066 124 T CB 0.242 69.081 68.868 -0.047 0.000 0.959 124 T HN 0.338 nan 8.240 nan 0.000 0.488 125 Q N 0.096 119.732 119.800 -0.274 0.000 2.245 125 Q HA 0.120 4.460 4.340 0.000 0.000 0.236 125 Q C -0.496 175.410 176.000 -0.156 0.000 0.842 125 Q CA -0.054 55.618 55.803 -0.218 0.000 0.945 125 Q CB 0.596 29.258 28.738 -0.126 0.000 1.122 125 Q HN 0.728 nan 8.270 nan 0.000 0.506 126 H N -5.178 113.848 119.070 -0.072 0.000 3.003 126 H HA 0.547 5.103 4.556 0.000 0.000 0.327 126 H C 0.243 175.494 175.328 -0.129 0.000 1.353 126 H CA -0.328 55.669 56.048 -0.084 0.000 1.142 126 H CB 0.751 30.472 29.762 -0.069 0.000 1.864 126 H HN 0.011 nan 8.280 nan 0.000 0.529 127 G N -0.697 108.156 108.800 0.087 0.000 2.194 127 G HA2 0.068 4.028 3.960 0.000 0.000 0.236 127 G HA3 0.068 4.028 3.960 0.000 0.000 0.236 127 G C 1.324 176.194 174.900 -0.049 0.000 0.987 127 G CA 0.766 45.861 45.100 -0.009 0.000 0.635 127 G HN 2.000 nan 8.290 nan 0.000 0.520 128 G N -0.394 108.383 108.800 -0.038 0.000 2.296 128 G HA2 -0.232 3.728 3.960 0.000 0.000 0.282 128 G HA3 -0.232 3.728 3.960 0.000 0.000 0.282 128 G C 0.421 175.303 174.900 -0.029 0.000 1.014 128 G CA 1.184 46.267 45.100 -0.028 0.000 0.812 128 G HN 1.341 nan 8.290 nan 0.000 0.508 129 L N -0.861 120.334 121.223 -0.047 0.000 2.332 129 L HA 0.613 4.953 4.340 0.000 0.000 0.269 129 L C 1.307 178.189 176.870 0.020 0.000 1.016 129 L CA -1.422 53.410 54.840 -0.014 0.000 0.809 129 L CB 1.168 43.221 42.059 -0.011 0.000 1.280 129 L HN 0.414 nan 8.230 nan 0.000 0.447 130 R N 0.627 121.132 120.500 0.008 0.000 2.582 130 R HA 0.448 4.788 4.340 0.000 0.000 0.271 130 R C -2.647 173.628 176.300 -0.042 0.000 1.078 130 R CA -1.369 54.722 56.100 -0.014 0.000 1.127 130 R CB -0.127 30.151 30.300 -0.036 0.000 1.038 130 R HN 0.219 nan 8.270 nan 0.000 0.500 131 P HA 0.104 nan 4.420 nan 0.000 0.274 131 P C -0.996 176.193 177.300 -0.184 0.000 1.256 131 P CA -0.430 62.637 63.100 -0.055 0.000 0.795 131 P CB 0.329 32.049 31.700 0.034 0.000 1.038 132 F N -0.227 119.624 119.950 -0.165 0.000 2.438 132 F HA 0.327 4.854 4.527 0.000 0.000 0.356 132 F C 1.701 177.427 175.800 -0.124 0.000 1.099 132 F CA 0.137 58.033 58.000 -0.173 0.000 1.185 132 F CB -0.093 38.774 39.000 -0.220 0.000 1.115 132 F HN 0.244 nan 8.300 nan 0.000 0.526 133 G N 3.657 112.486 108.800 0.048 0.000 3.213 133 G HA2 0.437 4.397 3.960 0.000 0.000 0.263 133 G HA3 0.437 4.397 3.960 0.000 0.000 0.263 133 G C -0.747 174.119 174.900 -0.057 0.000 0.829 133 G CA -0.075 45.026 45.100 0.002 0.000 1.983 133 G HN 0.454 nan 8.290 nan 0.000 0.616 134 V N 0.029 119.874 119.914 -0.115 0.000 3.012 134 V HA 0.640 4.760 4.120 0.000 0.000 0.307 134 V C -0.383 175.488 176.094 -0.372 0.000 1.166 134 V CA -0.807 61.305 62.300 -0.313 0.000 0.974 134 V CB 2.469 33.985 31.823 -0.511 0.000 1.040 134 V HN 0.367 nan 8.190 nan 0.000 0.428 135 S N 2.410 117.840 115.700 -0.450 0.000 2.538 135 S HA 0.813 5.283 4.470 0.000 0.000 0.288 135 S C -1.216 173.115 174.600 -0.449 0.000 1.108 135 S CA -0.368 57.641 58.200 -0.318 0.000 0.971 135 S CB 1.323 64.430 63.200 -0.155 0.000 1.041 135 S HN 0.472 nan 8.310 nan 0.000 0.483 136 F N 1.862 121.733 119.950 -0.133 0.000 2.522 136 F HA 0.610 5.137 4.527 0.000 0.000 0.324 136 F C 0.008 175.644 175.800 -0.273 0.000 1.077 136 F CA -0.922 56.884 58.000 -0.323 0.000 0.944 136 F CB 1.318 39.886 39.000 -0.720 0.000 1.175 136 F HN 0.279 nan 8.300 nan 0.000 0.468 137 I N 3.352 123.894 120.570 -0.048 0.000 2.382 137 I HA 0.239 4.409 4.170 0.000 0.000 0.285 137 I C -1.309 174.792 176.117 -0.027 0.000 1.007 137 I CA -0.734 60.577 61.300 0.018 0.000 1.142 137 I CB 1.089 39.084 38.000 -0.009 0.000 1.289 137 I HN 0.462 nan 8.210 nan 0.000 0.453 138 Y N 4.897 125.295 120.300 0.162 0.000 2.326 138 Y HA 0.611 5.161 4.550 0.000 0.000 0.337 138 Y C 0.484 176.467 175.900 0.138 0.000 1.023 138 Y CA -0.828 57.343 58.100 0.118 0.000 1.143 138 Y CB 1.487 40.017 38.460 0.116 0.000 1.183 138 Y HN 0.553 nan 8.280 nan 0.000 0.485 139 A N 2.721 125.677 122.820 0.226 0.000 2.310 139 A HA 0.844 5.164 4.320 0.000 0.000 0.304 139 A C -0.008 177.686 177.584 0.184 0.000 1.231 139 A CA -0.094 52.047 52.037 0.173 0.000 0.799 139 A CB 0.307 19.352 19.000 0.076 0.000 1.162 139 A HN 0.903 nan 8.150 nan 0.000 0.486 140 G N 0.040 108.976 108.800 0.226 0.000 2.708 140 G HA2 0.577 4.537 3.960 0.000 0.000 0.289 140 G HA3 0.577 4.537 3.960 0.000 0.000 0.289 140 G C -1.977 173.082 174.900 0.265 0.000 1.416 140 G CA -0.516 44.711 45.100 0.212 0.000 0.829 140 G HN 0.976 nan 8.290 nan 0.000 0.480 141 Y N 0.942 121.283 120.300 0.067 0.000 2.421 141 Y HA 0.575 5.125 4.550 -0.000 0.000 0.339 141 Y C -1.332 174.538 175.900 -0.050 0.000 0.996 141 Y CA -0.847 57.234 58.100 -0.032 0.000 1.046 141 Y CB 2.186 40.563 38.460 -0.138 0.000 1.226 141 Y HN 0.882 nan 8.280 nan 0.000 0.445 142 D N 2.074 121.938 120.400 -0.892 0.000 2.570 142 D HA 0.177 4.817 4.640 0.000 0.000 0.244 142 D C -0.755 175.076 176.300 -0.783 0.000 1.178 142 D CA -0.696 52.944 54.000 -0.599 0.000 0.881 142 D CB 1.138 41.787 40.800 -0.250 0.000 1.453 142 D HN 0.471 nan 8.370 nan 0.000 0.447 143 D N -0.274 119.896 120.400 -0.382 0.000 2.344 143 D HA -0.051 4.589 4.640 0.000 0.000 0.242 143 D C 0.654 176.817 176.300 -0.229 0.000 1.159 143 D CA -0.093 53.755 54.000 -0.254 0.000 0.859 143 D CB 0.015 40.760 40.800 -0.091 0.000 0.925 143 D HN 0.494 nan 8.370 nan 0.000 0.510 144 R N -0.575 119.761 120.500 -0.273 0.000 2.509 144 R HA 0.319 4.659 4.340 0.000 0.000 0.297 144 R C 0.427 176.444 176.300 -0.472 0.000 0.951 144 R CA 0.043 55.936 56.100 -0.346 0.000 1.103 144 R CB 0.729 30.820 30.300 -0.348 0.000 1.283 144 R HN 0.208 nan 8.270 nan 0.000 0.534 145 G N -0.527 108.137 108.800 -0.226 0.000 2.933 145 G HA2 0.173 4.133 3.960 0.000 0.000 0.203 145 G HA3 0.173 4.133 3.960 0.000 0.000 0.203 145 G C -1.479 173.264 174.900 -0.261 0.000 1.170 145 G CA -0.627 44.241 45.100 -0.387 0.000 0.880 145 G HN 0.047 nan 8.290 nan 0.000 0.573 146 Y N 1.586 122.022 120.300 0.226 0.000 2.526 146 Y HA 0.473 5.023 4.550 0.000 0.000 0.330 146 Y C 0.918 176.873 175.900 0.091 0.000 1.156 146 Y CA 0.492 58.729 58.100 0.229 0.000 1.419 146 Y CB 0.677 39.271 38.460 0.223 0.000 1.250 146 Y HN 0.244 nan 8.280 nan 0.000 0.540 147 Q N 2.271 122.201 119.800 0.217 0.000 2.423 147 Q HA 0.686 5.026 4.340 0.000 0.000 0.278 147 Q C -1.856 174.160 176.000 0.026 0.000 1.097 147 Q CA -1.231 54.587 55.803 0.026 0.000 0.809 147 Q CB 2.959 31.711 28.738 0.024 0.000 1.391 147 Q HN 0.525 nan 8.270 nan 0.000 0.428 148 L N 1.792 122.915 121.223 -0.166 0.000 2.439 148 L HA 0.553 4.893 4.340 0.000 0.000 0.270 148 L C -2.014 174.795 176.870 -0.101 0.000 0.972 148 L CA -0.172 54.664 54.840 -0.007 0.000 0.836 148 L CB 1.194 43.279 42.059 0.042 0.000 1.255 148 L HN 0.607 nan 8.230 nan 0.000 0.404 149 Y N 1.876 122.350 120.300 0.291 0.000 2.686 149 Y HA 0.841 5.391 4.550 0.000 0.000 0.330 149 Y C 0.164 176.381 175.900 0.528 0.000 1.082 149 Y CA -0.777 57.554 58.100 0.386 0.000 1.158 149 Y CB 2.512 41.108 38.460 0.226 0.000 1.333 149 Y HN 0.469 nan 8.280 nan 0.000 0.519 150 T N 1.045 116.067 114.554 0.780 0.000 3.041 150 T HA 0.550 4.900 4.350 0.000 0.000 0.321 150 T C -1.651 173.398 174.700 0.582 0.000 1.184 150 T CA -0.830 61.618 62.100 0.579 0.000 1.050 150 T CB 0.773 69.867 68.868 0.377 0.000 1.159 150 T HN 0.724 nan 8.240 nan 0.000 0.469 151 S N 3.012 119.015 115.700 0.505 0.000 2.549 151 S HA 0.870 5.340 4.470 0.000 0.000 0.280 151 S C -0.792 173.948 174.600 0.233 0.000 1.109 151 S CA -0.967 57.488 58.200 0.424 0.000 0.905 151 S CB 1.724 65.240 63.200 0.525 0.000 1.081 151 S HN 0.883 nan 8.310 nan 0.000 0.477 152 N N -0.043 118.757 118.700 0.167 0.000 2.761 152 N HA 0.659 5.399 4.740 0.000 0.000 0.283 152 N C -2.754 172.795 175.510 0.066 0.000 1.377 152 N CA -2.169 50.921 53.050 0.067 0.000 0.791 152 N CB 0.114 38.633 38.487 0.054 0.000 1.540 152 N HN 0.233 nan 8.380 nan 0.000 0.539 153 P HA -0.254 nan 4.420 nan 0.000 0.218 153 P C 1.055 178.398 177.300 0.073 0.000 1.147 153 P CA 1.984 65.117 63.100 0.056 0.000 0.827 153 P CB -0.002 31.719 31.700 0.036 0.000 0.778 154 S N -1.781 113.959 115.700 0.066 0.000 2.382 154 S HA -0.009 4.461 4.470 0.000 0.000 0.228 154 S C 1.785 176.436 174.600 0.085 0.000 1.027 154 S CA 1.327 59.564 58.200 0.063 0.000 0.991 154 S CB -1.385 61.852 63.200 0.060 0.000 0.823 154 S HN 0.310 nan 8.310 nan 0.000 0.469 155 G N 1.099 109.969 108.800 0.117 0.000 2.148 155 G HA2 -0.207 3.753 3.960 0.000 0.000 0.203 155 G HA3 -0.207 3.753 3.960 0.000 0.000 0.203 155 G C -0.222 174.786 174.900 0.179 0.000 0.993 155 G CA 0.011 45.194 45.100 0.139 0.000 0.661 155 G HN 0.725 nan 8.290 nan 0.000 0.518 156 N N -0.221 118.584 118.700 0.175 0.000 2.466 156 N HA 0.720 5.460 4.740 0.000 0.000 0.294 156 N C -0.407 175.273 175.510 0.283 0.000 1.129 156 N CA -0.694 52.460 53.050 0.174 0.000 0.931 156 N CB 0.984 39.528 38.487 0.095 0.000 1.193 156 N HN 0.494 nan 8.380 nan 0.000 0.500 157 Y N -1.012 119.351 120.300 0.106 0.000 2.562 157 Y HA 0.623 5.173 4.550 0.000 0.000 0.345 157 Y C -1.185 174.809 175.900 0.157 0.000 1.045 157 Y CA -0.879 57.318 58.100 0.161 0.000 1.028 157 Y CB 1.282 39.799 38.460 0.095 0.000 1.297 157 Y HN 0.429 nan 8.280 nan 0.000 0.463 158 T N -0.620 114.100 114.554 0.276 0.000 2.843 158 T HA 0.774 5.124 4.350 0.000 0.000 0.302 158 T C -0.312 174.430 174.700 0.071 0.000 1.232 158 T CA -0.551 61.566 62.100 0.027 0.000 1.009 158 T CB 1.346 70.144 68.868 -0.117 0.000 1.254 158 T HN 1.294 nan 8.240 nan 0.000 0.504 159 G N -0.560 108.025 108.800 -0.358 0.000 2.389 159 G HA2 0.614 4.574 3.960 0.000 0.000 0.317 159 G HA3 0.614 4.574 3.960 0.000 0.000 0.317 159 G C -1.757 172.647 174.900 -0.826 0.000 1.137 159 G CA -0.925 43.862 45.100 -0.522 0.000 0.870 159 G HN 0.663 nan 8.290 nan 0.000 0.496 160 W N -0.059 121.124 121.300 -0.195 0.000 3.083 160 W HA 0.518 5.178 4.660 0.000 0.000 0.333 160 W C 0.859 177.272 176.519 -0.177 0.000 1.217 160 W CA -0.880 56.374 57.345 -0.151 0.000 1.170 160 W CB 2.230 31.621 29.460 -0.115 0.000 1.437 160 W HN 0.469 nan 8.180 nan 0.000 0.557 161 K N 1.115 121.540 120.400 0.041 0.000 2.202 161 K HA 0.497 4.817 4.320 0.000 0.000 0.201 161 K C 0.287 176.675 176.600 -0.353 0.000 1.051 161 K CA 0.700 56.894 56.287 -0.156 0.000 0.977 161 K CB 0.505 32.871 32.500 -0.223 0.000 0.792 161 K HN 0.318 nan 8.250 nan 0.000 0.469 162 A N 1.181 123.821 122.820 -0.299 0.000 2.547 162 A HA 0.696 5.016 4.320 0.000 0.000 0.297 162 A C -1.514 175.963 177.584 -0.179 0.000 1.056 162 A CA -0.607 51.254 52.037 -0.293 0.000 0.688 162 A CB 1.326 20.031 19.000 -0.493 0.000 1.282 162 A HN 0.171 nan 8.150 nan 0.000 0.400 163 I N 0.787 121.222 120.570 -0.224 0.000 3.021 163 I HA 0.642 4.812 4.170 0.000 0.000 0.305 163 I C -0.852 175.086 176.117 -0.297 0.000 1.434 163 I CA -0.214 60.851 61.300 -0.392 0.000 0.969 163 I CB 2.347 39.870 38.000 -0.795 0.000 1.328 163 I HN 1.057 nan 8.210 nan 0.000 0.486 164 S N 4.147 119.653 115.700 -0.323 0.000 2.595 164 S HA 0.911 5.381 4.470 0.000 0.000 0.281 164 S C -1.052 173.415 174.600 -0.220 0.000 1.117 164 S CA -0.509 57.561 58.200 -0.217 0.000 0.873 164 S CB 1.848 64.953 63.200 -0.158 0.000 1.108 164 S HN 0.989 nan 8.310 nan 0.000 0.477 165 V N -1.725 118.094 119.914 -0.157 0.000 3.049 165 V HA 1.027 5.147 4.120 0.000 0.000 0.309 165 V C 0.523 176.553 176.094 -0.107 0.000 1.148 165 V CA 0.167 62.385 62.300 -0.137 0.000 0.990 165 V CB 0.686 32.435 31.823 -0.124 0.000 1.039 165 V HN 2.366 nan 8.190 nan 0.000 0.430 166 G N 1.299 110.038 108.800 -0.102 0.000 2.443 166 G HA2 0.408 4.368 3.960 0.000 0.000 0.209 166 G HA3 0.408 4.368 3.960 0.000 0.000 0.209 166 G C 0.208 175.054 174.900 -0.090 0.000 1.176 166 G CA -0.105 44.942 45.100 -0.087 0.000 1.074 166 G HN 2.383 nan 8.290 nan 0.000 0.577 167 A N -0.040 122.739 122.820 -0.067 0.000 2.351 167 A HA 0.578 4.898 4.320 0.000 0.000 0.257 167 A C 1.143 178.694 177.584 -0.054 0.000 1.087 167 A CA 0.959 52.960 52.037 -0.060 0.000 0.798 167 A CB -0.131 18.857 19.000 -0.021 0.000 1.033 167 A HN 1.891 nan 8.150 nan 0.000 0.488 168 N N 0.418 119.088 118.700 -0.050 0.000 2.710 168 N HA -0.213 4.527 4.740 0.000 0.000 0.249 168 N C 1.040 176.518 175.510 -0.053 0.000 1.059 168 N CA 1.418 54.443 53.050 -0.041 0.000 0.720 168 N CB -1.987 36.484 38.487 -0.026 0.000 0.983 168 N HN 1.003 nan 8.380 nan 0.000 0.544 169 T N -4.088 110.423 114.554 -0.071 0.000 2.746 169 T HA -0.159 4.191 4.350 0.000 0.000 0.267 169 T C 1.880 176.534 174.700 -0.077 0.000 1.039 169 T CA 1.621 63.668 62.100 -0.088 0.000 1.142 169 T CB -0.253 68.547 68.868 -0.112 0.000 0.866 169 T HN 0.302 nan 8.240 nan 0.000 0.444 170 S N 1.797 117.461 115.700 -0.060 0.000 2.359 170 S HA -0.145 4.325 4.470 0.000 0.000 0.223 170 S C 2.449 177.028 174.600 -0.034 0.000 1.039 170 S CA 1.727 59.901 58.200 -0.043 0.000 1.042 170 S CB -1.054 62.127 63.200 -0.030 0.000 0.915 170 S HN 0.759 nan 8.310 nan 0.000 0.439 171 A N 1.444 124.246 122.820 -0.030 0.000 1.858 171 A HA 0.191 4.511 4.320 0.000 0.000 0.216 171 A C 2.529 180.099 177.584 -0.024 0.000 1.190 171 A CA 2.044 54.069 52.037 -0.021 0.000 0.617 171 A CB -1.556 17.434 19.000 -0.016 0.000 0.827 171 A HN 0.825 nan 8.150 nan 0.000 0.443 172 A N -1.313 121.486 122.820 -0.036 0.000 1.908 172 A HA -0.241 4.079 4.320 0.000 0.000 0.218 172 A C 2.162 179.717 177.584 -0.049 0.000 1.181 172 A CA 2.271 54.284 52.037 -0.041 0.000 0.627 172 A CB -0.581 18.385 19.000 -0.057 0.000 0.818 172 A HN 0.499 nan 8.150 nan 0.000 0.445 173 Q N -0.544 119.216 119.800 -0.066 0.000 2.030 173 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 173 Q C 2.210 178.193 176.000 -0.029 0.000 0.986 173 Q CA 2.479 58.239 55.803 -0.072 0.000 0.843 173 Q CB -1.137 27.549 28.738 -0.088 0.000 0.904 173 Q HN 0.615 nan 8.270 nan 0.000 0.420 174 T N 1.023 115.567 114.554 -0.016 0.000 2.653 174 T HA -0.181 4.169 4.350 0.000 0.000 0.268 174 T C 1.726 176.433 174.700 0.012 0.000 1.035 174 T CA 1.621 63.722 62.100 0.002 0.000 1.154 174 T CB -0.385 68.484 68.868 0.001 0.000 0.862 174 T HN 0.237 nan 8.240 nan 0.000 0.441 175 L N 0.168 121.395 121.223 0.007 0.000 2.083 175 L HA -0.049 4.291 4.340 0.000 0.000 0.209 175 L C 2.457 179.346 176.870 0.032 0.000 1.083 175 L CA 1.088 55.938 54.840 0.017 0.000 0.752 175 L CB -0.624 41.442 42.059 0.011 0.000 0.899 175 L HN 0.275 nan 8.230 nan 0.000 0.433 176 L N -0.735 120.502 121.223 0.023 0.000 2.109 176 L HA -0.175 4.165 4.340 0.000 0.000 0.207 176 L C 2.516 179.438 176.870 0.087 0.000 1.086 176 L CA 0.967 55.833 54.840 0.044 0.000 0.760 176 L CB -0.413 41.637 42.059 -0.015 0.000 0.910 176 L HN 0.292 nan 8.230 nan 0.000 0.437 177 Q N -0.231 119.605 119.800 0.060 0.000 2.500 177 Q HA -0.152 4.188 4.340 0.000 0.000 0.213 177 Q C 2.049 178.101 176.000 0.088 0.000 0.974 177 Q CA 0.835 56.689 55.803 0.085 0.000 0.918 177 Q CB 0.170 28.943 28.738 0.059 0.000 0.980 177 Q HN 0.481 nan 8.270 nan 0.000 0.505 178 M N -1.014 118.631 119.600 0.074 0.000 2.545 178 M HA 0.006 4.486 4.480 0.000 0.000 0.264 178 M C 0.049 176.388 176.300 0.064 0.000 1.155 178 M CA 0.844 56.179 55.300 0.059 0.000 1.162 178 M CB 0.861 33.486 32.600 0.041 0.000 1.330 178 M HN 0.036 nan 8.290 nan 0.000 0.479 179 D N -0.806 119.644 120.400 0.084 0.000 2.469 179 D HA 0.072 4.712 4.640 0.000 0.000 0.215 179 D C -0.819 175.545 176.300 0.105 0.000 1.154 179 D CA -0.044 54.001 54.000 0.075 0.000 0.832 179 D CB 0.361 41.197 40.800 0.061 0.000 1.008 179 D HN 0.226 nan 8.370 nan 0.000 0.506 180 Y N 3.263 123.576 120.300 0.021 0.000 2.304 180 Y HA 0.236 4.786 4.550 -0.000 0.000 0.328 180 Y C -0.008 175.906 175.900 0.023 0.000 1.123 180 Y CA -0.608 57.506 58.100 0.024 0.000 1.218 180 Y CB 0.601 39.080 38.460 0.031 0.000 1.207 180 Y HN -0.226 nan 8.280 nan 0.000 0.495 181 K N 3.630 123.579 120.400 -0.751 0.000 2.482 181 K HA 0.348 4.668 4.320 0.000 0.000 0.251 181 K C -0.520 175.633 176.600 -0.745 0.000 0.936 181 K CA -0.852 55.111 56.287 -0.540 0.000 0.791 181 K CB 1.947 34.300 32.500 -0.246 0.000 1.213 181 K HN 0.408 nan 8.250 nan 0.000 0.428 182 D N 2.178 122.306 120.400 -0.454 0.000 2.172 182 D HA -0.240 4.400 4.640 0.000 0.000 0.196 182 D C 0.976 177.180 176.300 -0.160 0.000 0.999 182 D CA 2.285 56.140 54.000 -0.242 0.000 0.856 182 D CB -0.157 40.606 40.800 -0.061 0.000 0.934 182 D HN 0.865 nan 8.370 nan 0.000 0.453 183 D N -0.809 119.504 120.400 -0.144 0.000 2.371 183 D HA -0.096 4.544 4.640 0.000 0.000 0.221 183 D C 0.775 177.026 176.300 -0.082 0.000 0.986 183 D CA 0.002 53.953 54.000 -0.081 0.000 0.899 183 D CB -0.383 40.380 40.800 -0.060 0.000 0.902 183 D HN 0.140 nan 8.370 nan 0.000 0.530 184 M N 0.476 119.990 119.600 -0.144 0.000 2.216 184 M HA -0.057 4.423 4.480 0.000 0.000 0.328 184 M C 0.660 176.942 176.300 -0.030 0.000 1.062 184 M CA 0.623 55.867 55.300 -0.093 0.000 1.012 184 M CB 0.486 33.014 32.600 -0.119 0.000 1.622 184 M HN -0.033 nan 8.290 nan 0.000 0.448 185 K N 2.107 122.502 120.400 -0.009 0.000 2.156 185 K HA 0.278 4.598 4.320 0.000 0.000 0.250 185 K C 0.505 177.114 176.600 0.015 0.000 0.955 185 K CA -0.401 55.888 56.287 0.003 0.000 0.855 185 K CB 1.611 34.116 32.500 0.007 0.000 1.101 185 K HN 0.548 nan 8.250 nan 0.000 0.434 186 V N 2.927 122.844 119.914 0.005 0.000 2.250 186 V HA -0.350 3.770 4.120 0.000 0.000 0.253 186 V C 1.321 177.453 176.094 0.063 0.000 1.065 186 V CA 2.633 64.942 62.300 0.017 0.000 1.039 186 V CB -0.533 31.293 31.823 0.005 0.000 0.647 186 V HN 0.787 nan 8.190 nan 0.000 0.446 187 D N -0.457 119.983 120.400 0.066 0.000 2.218 187 D HA -0.149 4.491 4.640 0.000 0.000 0.204 187 D C 1.781 178.125 176.300 0.074 0.000 0.976 187 D CA 1.200 55.249 54.000 0.083 0.000 0.853 187 D CB -0.270 40.568 40.800 0.063 0.000 0.939 187 D HN 0.492 nan 8.370 nan 0.000 0.481 188 D N 0.029 120.462 120.400 0.055 0.000 2.123 188 D HA -0.026 4.614 4.640 0.000 0.000 0.200 188 D C 2.104 178.448 176.300 0.075 0.000 0.976 188 D CA 1.121 55.150 54.000 0.049 0.000 0.831 188 D CB -0.398 40.416 40.800 0.024 0.000 0.974 188 D HN 0.180 nan 8.370 nan 0.000 0.469 189 A N 0.856 123.728 122.820 0.087 0.000 1.898 189 A HA -0.116 4.204 4.320 0.000 0.000 0.216 189 A C 2.355 180.015 177.584 0.127 0.000 1.181 189 A CA 0.798 52.903 52.037 0.113 0.000 0.620 189 A CB -0.723 18.337 19.000 0.100 0.000 0.819 189 A HN 0.170 nan 8.150 nan 0.000 0.442 190 I N -0.733 119.929 120.570 0.154 0.000 2.163 190 I HA -0.284 3.886 4.170 0.000 0.000 0.243 190 I C 2.615 178.855 176.117 0.206 0.000 1.085 190 I CA 1.968 63.428 61.300 0.266 0.000 1.347 190 I CB -0.367 37.810 38.000 0.295 0.000 1.044 190 I HN 0.522 nan 8.210 nan 0.000 0.408 191 E N 1.061 121.334 120.200 0.122 0.000 2.072 191 E HA -0.222 4.128 4.350 0.000 0.000 0.191 191 E C 2.405 179.051 176.600 0.078 0.000 0.985 191 E CA 0.849 57.294 56.400 0.076 0.000 0.801 191 E CB 0.025 29.757 29.700 0.054 0.000 0.750 191 E HN 0.412 nan 8.360 nan 0.000 0.452 192 L N 0.330 121.606 121.223 0.088 0.000 2.042 192 L HA -0.206 4.134 4.340 0.000 0.000 0.210 192 L C 2.424 179.345 176.870 0.084 0.000 1.076 192 L CA 1.435 56.325 54.840 0.083 0.000 0.749 192 L CB -0.426 41.695 42.059 0.104 0.000 0.893 192 L HN 0.225 nan 8.230 nan 0.000 0.432 193 A N 0.142 123.028 122.820 0.111 0.000 1.865 193 A HA -0.244 4.076 4.320 0.000 0.000 0.217 193 A C 2.142 179.799 177.584 0.123 0.000 1.191 193 A CA 1.818 53.926 52.037 0.118 0.000 0.623 193 A CB -0.870 18.233 19.000 0.172 0.000 0.826 193 A HN 0.488 nan 8.150 nan 0.000 0.444 194 L N -0.915 120.387 121.223 0.131 0.000 2.083 194 L HA -0.189 4.151 4.340 0.000 0.000 0.209 194 L C 2.581 179.474 176.870 0.039 0.000 1.083 194 L CA 1.253 56.132 54.840 0.065 0.000 0.752 194 L CB -0.479 41.573 42.059 -0.012 0.000 0.899 194 L HN 0.301 nan 8.230 nan 0.000 0.433 195 K N -0.238 120.185 120.400 0.040 0.000 2.026 195 K HA -0.097 4.223 4.320 0.000 0.000 0.208 195 K C 2.096 178.712 176.600 0.026 0.000 1.048 195 K CA 1.731 58.035 56.287 0.029 0.000 0.929 195 K CB -0.871 31.648 32.500 0.031 0.000 0.713 195 K HN 0.278 nan 8.250 nan 0.000 0.439 196 T N 2.966 117.539 114.554 0.031 0.000 2.635 196 T HA -0.135 4.215 4.350 0.000 0.000 0.267 196 T C 2.138 176.846 174.700 0.013 0.000 1.040 196 T CA 1.325 63.437 62.100 0.019 0.000 1.156 196 T CB -0.404 68.473 68.868 0.015 0.000 0.863 196 T HN 0.086 nan 8.240 nan 0.000 0.430 197 L N 0.732 121.967 121.223 0.021 0.000 1.971 197 L HA -0.169 4.171 4.340 0.000 0.000 0.215 197 L C 2.928 179.804 176.870 0.011 0.000 1.072 197 L CA 1.405 56.255 54.840 0.016 0.000 0.758 197 L CB -0.842 41.236 42.059 0.031 0.000 0.889 197 L HN 0.275 nan 8.230 nan 0.000 0.433 198 S N -0.510 115.199 115.700 0.015 0.000 2.407 198 S HA -0.243 4.227 4.470 0.000 0.000 0.235 198 S C 1.878 176.483 174.600 0.007 0.000 1.036 198 S CA 1.675 59.881 58.200 0.010 0.000 1.013 198 S CB -0.093 63.113 63.200 0.010 0.000 0.820 198 S HN 0.350 nan 8.310 nan 0.000 0.476 199 K N 0.252 120.656 120.400 0.008 0.000 2.361 199 K HA 0.056 4.376 4.320 0.000 0.000 0.196 199 K C 1.106 177.707 176.600 0.002 0.000 1.039 199 K CA 0.815 57.105 56.287 0.005 0.000 1.001 199 K CB 0.278 32.782 32.500 0.007 0.000 0.795 199 K HN 0.560 nan 8.250 nan 0.000 0.495 203 D N 0.725 121.124 120.400 -0.001 0.000 2.348 203 D HA 0.079 4.719 4.640 0.000 0.000 0.211 203 D C 1.511 177.809 176.300 -0.002 0.000 0.998 203 D CA 0.595 54.595 54.000 0.000 0.000 0.873 203 D CB 0.477 41.279 40.800 0.003 0.000 0.925 203 D HN 0.318 nan 8.370 nan 0.000 0.524 204 S N 0.411 116.109 115.700 -0.004 0.000 2.272 204 S HA 0.080 4.550 4.470 0.000 0.000 0.161 204 S C 0.524 175.121 174.600 -0.004 0.000 1.293 204 S CA 0.106 58.302 58.200 -0.006 0.000 2.027 204 S CB 0.293 63.486 63.200 -0.010 0.000 0.565 204 S HN 0.085 nan 8.310 nan 0.000 0.364 205 L N 2.556 123.783 121.223 0.006 0.000 2.485 205 L HA 0.394 4.734 4.340 0.000 0.000 0.260 205 L C -0.486 176.395 176.870 0.018 0.000 0.998 205 L CA -0.062 54.782 54.840 0.006 0.000 0.883 205 L CB 0.735 42.799 42.059 0.007 0.000 1.196 205 L HN 0.468 nan 8.230 nan 0.000 0.443 206 T N -0.504 114.055 114.554 0.008 0.000 2.927 206 T HA 0.258 4.608 4.350 0.000 0.000 0.281 206 T C 1.179 175.891 174.700 0.020 0.000 0.998 206 T CA 0.006 62.128 62.100 0.037 0.000 1.019 206 T CB 0.759 69.619 68.868 -0.014 0.000 1.061 206 T HN 0.472 nan 8.240 nan 0.000 0.518 207 Y N 1.070 121.363 120.300 -0.012 0.000 2.181 207 Y HA -0.093 4.457 4.550 0.000 0.000 0.288 207 Y C 1.971 177.873 175.900 0.003 0.000 1.146 207 Y CA 1.464 59.559 58.100 -0.009 0.000 1.164 207 Y CB -1.177 37.280 38.460 -0.006 0.000 0.982 207 Y HN 0.700 nan 8.280 nan 0.000 0.515 208 D N 1.049 120.784 120.400 -1.107 0.000 2.354 208 D HA -0.222 4.418 4.640 0.000 0.000 0.216 208 D C 1.001 177.125 176.300 -0.293 0.000 0.970 208 D CA 1.045 54.599 54.000 -0.743 0.000 0.905 208 D CB -0.394 39.969 40.800 -0.728 0.000 0.903 208 D HN 0.535 nan 8.370 nan 0.000 0.508 209 R N -0.444 119.938 120.500 -0.196 0.000 2.586 209 R HA 0.433 4.773 4.340 0.000 0.000 0.336 209 R C -0.213 176.061 176.300 -0.043 0.000 1.060 209 R CA -0.211 55.831 56.100 -0.096 0.000 1.079 209 R CB 0.791 31.046 30.300 -0.076 0.000 1.317 209 R HN 0.116 nan 8.270 nan 0.000 0.568 210 L N -0.022 121.187 121.223 -0.025 0.000 2.350 210 L HA 0.480 4.820 4.340 0.000 0.000 0.260 210 L C -0.598 176.306 176.870 0.056 0.000 1.015 210 L CA -0.807 54.052 54.840 0.031 0.000 0.821 210 L CB 2.725 44.817 42.059 0.056 0.000 1.370 210 L HN -0.009 nan 8.230 nan 0.000 0.416 211 E N 1.196 121.441 120.200 0.076 0.000 2.272 211 E HA 0.555 4.905 4.350 0.000 0.000 0.269 211 E C -1.832 174.837 176.600 0.114 0.000 0.877 211 E CA -0.564 55.872 56.400 0.061 0.000 0.755 211 E CB 3.147 32.836 29.700 -0.019 0.000 1.192 211 E HN 0.216 nan 8.360 nan 0.000 0.422 212 F N 1.223 121.062 119.950 -0.185 0.000 2.591 212 F HA 0.697 5.224 4.527 0.000 0.000 0.309 212 F C -1.288 174.182 175.800 -0.551 0.000 1.098 212 F CA -0.369 57.375 58.000 -0.427 0.000 0.937 212 F CB 2.012 40.631 39.000 -0.634 0.000 1.250 212 F HN 0.546 nan 8.300 nan 0.000 0.447 213 A N 1.747 124.075 122.820 -0.820 0.000 2.574 213 A HA 0.775 5.096 4.320 0.000 0.000 0.297 213 A C -1.244 176.084 177.584 -0.427 0.000 1.062 213 A CA -0.393 51.374 52.037 -0.450 0.000 0.686 213 A CB 1.595 20.455 19.000 -0.233 0.000 1.285 213 A HN 0.855 nan 8.150 nan 0.000 0.403 214 T N -0.928 113.583 114.554 -0.072 0.000 2.916 214 T HA 0.693 5.043 4.350 0.000 0.000 0.298 214 T C -0.834 173.895 174.700 0.047 0.000 1.031 214 T CA -0.273 61.835 62.100 0.015 0.000 0.993 214 T CB 0.961 69.969 68.868 0.233 0.000 1.045 214 T HN 0.479 nan 8.240 nan 0.000 0.454 215 I N 2.977 123.566 120.570 0.032 0.000 2.503 215 I HA 0.413 4.583 4.170 0.000 0.000 0.277 215 I C 0.794 176.987 176.117 0.126 0.000 1.078 215 I CA -0.522 60.835 61.300 0.095 0.000 1.184 215 I CB 0.504 38.601 38.000 0.162 0.000 1.353 215 I HN 0.530 nan 8.210 nan 0.000 0.490 216 R N 2.507 123.092 120.500 0.142 0.000 3.091 216 R HA 0.767 5.107 4.340 0.000 0.000 0.197 216 R C 0.819 177.229 176.300 0.183 0.000 1.554 216 R CA -0.103 56.073 56.100 0.126 0.000 0.895 216 R CB 0.582 30.946 30.300 0.106 0.000 2.235 216 R HN 0.485 nan 8.270 nan 0.000 0.512 217 A N -0.237 122.589 122.820 0.010 0.000 1.933 217 A HA 0.082 4.402 4.320 0.000 0.000 0.198 217 A C 0.978 178.560 177.584 -0.004 0.000 1.617 217 A CA 0.073 52.115 52.037 0.008 0.000 1.039 217 A CB -0.207 18.800 19.000 0.011 0.000 1.066 217 A HN 0.692 nan 8.150 nan 0.000 0.484 218 N N 0.720 119.411 118.700 -0.015 0.000 2.482 218 N HA 0.064 4.804 4.740 0.000 0.000 0.220 218 N C 0.538 176.031 175.510 -0.028 0.000 1.255 218 N CA 0.678 53.715 53.050 -0.022 0.000 0.850 218 N CB -0.145 38.324 38.487 -0.030 0.000 1.127 218 N HN 0.566 nan 8.380 nan 0.000 0.475 219 E N -0.291 119.905 120.200 -0.008 0.000 3.374 219 E HA -0.363 3.987 4.350 0.000 0.000 0.319 219 E C -1.173 175.407 176.600 -0.032 0.000 1.492 219 E CA 1.658 58.049 56.400 -0.014 0.000 1.899 219 E CB -0.492 29.221 29.700 0.020 0.000 1.894 219 E HN 0.343 nan 8.360 nan 0.000 0.484 220 Y N 0.266 120.571 120.300 0.008 0.000 2.365 220 Y HA 0.232 4.782 4.550 0.000 0.000 0.324 220 Y C -1.495 174.447 175.900 0.071 0.000 1.330 220 Y CA -0.517 57.606 58.100 0.038 0.000 1.271 220 Y CB 0.551 39.030 38.460 0.031 0.000 1.306 220 Y HN 0.392 nan 8.280 nan 0.000 0.451 221 Q N 5.487 124.966 119.800 -0.536 0.000 2.235 221 Q HA 0.450 4.790 4.340 0.000 0.000 0.250 221 Q C -1.226 174.292 176.000 -0.803 0.000 0.909 221 Q CA -0.903 54.635 55.803 -0.442 0.000 0.910 221 Q CB 2.088 30.688 28.738 -0.230 0.000 1.223 221 Q HN 0.532 nan 8.270 nan 0.000 0.432 222 K N 3.172 123.383 120.400 -0.316 0.000 2.652 222 K HA 0.346 4.666 4.320 0.000 0.000 0.249 222 K C -1.467 175.245 176.600 0.185 0.000 0.986 222 K CA -0.324 55.904 56.287 -0.099 0.000 0.867 222 K CB 0.981 33.564 32.500 0.138 0.000 1.201 222 K HN 0.602 nan 8.250 nan 0.000 0.450 223 I N 6.090 126.746 120.570 0.144 0.000 2.297 223 I HA 0.219 4.389 4.170 0.000 0.000 0.291 223 I C 0.121 176.455 176.117 0.361 0.000 1.033 223 I CA -0.680 60.731 61.300 0.185 0.000 1.253 223 I CB 0.379 38.411 38.000 0.052 0.000 1.396 223 I HN 0.494 nan 8.210 nan 0.000 0.476 224 F N 5.735 125.742 119.950 0.095 0.000 2.595 224 F HA 0.053 4.580 4.527 0.000 0.000 0.359 224 F C 1.028 176.877 175.800 0.082 0.000 1.147 224 F CA -0.361 57.707 58.000 0.113 0.000 1.341 224 F CB 0.491 39.594 39.000 0.173 0.000 1.104 224 F HN 0.407 nan 8.300 nan 0.000 0.603 225 K N 3.520 124.061 120.400 0.234 0.000 2.106 225 K HA 0.221 4.541 4.320 0.000 0.000 0.246 225 K C -1.856 174.839 176.600 0.158 0.000 0.987 225 K CA -1.609 54.767 56.287 0.148 0.000 0.904 225 K CB 0.783 33.333 32.500 0.084 0.000 1.071 225 K HN 0.165 nan 8.250 nan 0.000 0.453 226 P HA -0.289 nan 4.420 nan 0.000 0.219 226 P C 1.242 178.610 177.300 0.112 0.000 1.158 226 P CA 1.565 64.799 63.100 0.224 0.000 0.895 226 P CB 0.264 32.103 31.700 0.231 0.000 0.792 227 Q N -0.141 119.667 119.800 0.013 0.000 2.123 227 Q HA -0.159 4.181 4.340 0.000 0.000 0.199 227 Q C 1.939 177.898 176.000 -0.069 0.000 0.966 227 Q CA 1.617 57.366 55.803 -0.091 0.000 0.845 227 Q CB -0.661 28.035 28.738 -0.071 0.000 0.907 227 Q HN 0.324 nan 8.270 nan 0.000 0.439 228 E N -0.309 119.884 120.200 -0.012 0.000 2.150 228 E HA -0.138 4.212 4.350 0.000 0.000 0.193 228 E C 1.872 178.509 176.600 0.062 0.000 0.985 228 E CA 1.138 57.516 56.400 -0.036 0.000 0.814 228 E CB -0.078 29.558 29.700 -0.106 0.000 0.752 228 E HN 0.446 nan 8.360 nan 0.000 0.466 229 I N 1.074 121.734 120.570 0.150 0.000 2.406 229 I HA -0.194 3.976 4.170 0.000 0.000 0.249 229 I C 2.571 178.709 176.117 0.035 0.000 1.122 229 I CA 0.809 62.193 61.300 0.141 0.000 1.431 229 I CB -0.119 37.995 38.000 0.190 0.000 1.087 229 I HN 0.005 nan 8.210 nan 0.000 0.424 230 K N 1.020 121.394 120.400 -0.044 0.000 2.097 230 K HA -0.197 4.123 4.320 0.000 0.000 0.205 230 K C 1.533 178.054 176.600 -0.131 0.000 1.050 230 K CA 1.655 57.822 56.287 -0.201 0.000 0.938 230 K CB 0.073 32.209 32.500 -0.606 0.000 0.718 230 K HN 0.213 nan 8.250 nan 0.000 0.442 231 D N 0.958 121.295 120.400 -0.105 0.000 2.075 231 D HA -0.193 4.447 4.640 0.000 0.000 0.196 231 D C 1.885 178.149 176.300 -0.059 0.000 0.985 231 D CA 1.181 55.131 54.000 -0.082 0.000 0.834 231 D CB -0.430 40.322 40.800 -0.079 0.000 0.987 231 D HN 0.253 nan 8.370 nan 0.000 0.452 232 I N 0.349 120.891 120.570 -0.047 0.000 2.300 232 I HA -0.278 3.892 4.170 0.000 0.000 0.252 232 I C 2.014 178.091 176.117 -0.068 0.000 1.119 232 I CA 1.003 62.276 61.300 -0.045 0.000 1.384 232 I CB 0.046 38.027 38.000 -0.031 0.000 1.062 232 I HN -0.080 nan 8.210 nan 0.000 0.426 233 L N -0.279 120.902 121.223 -0.070 0.000 2.046 233 L HA -0.147 4.193 4.340 0.000 0.000 0.208 233 L C 2.382 179.231 176.870 -0.034 0.000 1.077 233 L CA 1.651 56.458 54.840 -0.054 0.000 0.747 233 L CB -0.564 41.485 42.059 -0.018 0.000 0.896 233 L HN 0.148 nan 8.230 nan 0.000 0.432 234 V N -0.570 119.323 119.914 -0.036 0.000 2.307 234 V HA -0.232 3.888 4.120 0.000 0.000 0.245 234 V C 2.599 178.678 176.094 -0.024 0.000 1.045 234 V CA 1.406 63.689 62.300 -0.029 0.000 1.024 234 V CB -0.698 31.102 31.823 -0.038 0.000 0.651 234 V HN 0.364 nan 8.190 nan 0.000 0.449 235 K N 1.144 121.528 120.400 -0.027 0.000 1.991 235 K HA -0.174 4.146 4.320 0.000 0.000 0.212 235 K C 2.189 178.781 176.600 -0.013 0.000 1.049 235 K CA 2.177 58.452 56.287 -0.019 0.000 0.932 235 K CB -1.822 30.667 32.500 -0.019 0.000 0.717 235 K HN 0.677 nan 8.250 nan 0.000 0.441 236 T N -1.387 113.158 114.554 -0.016 0.000 3.118 236 T HA 0.025 4.375 4.350 0.000 0.000 0.269 236 T C 1.146 175.843 174.700 -0.006 0.000 1.166 236 T CA 0.969 63.064 62.100 -0.008 0.000 1.073 236 T CB -0.715 68.145 68.868 -0.014 0.000 0.884 236 T HN 0.487 nan 8.240 nan 0.000 0.550 237 G N 0.929 109.723 108.800 -0.009 0.000 2.248 237 G HA2 -0.163 3.797 3.960 0.000 0.000 0.252 237 G HA3 -0.163 3.797 3.960 0.000 0.000 0.252 237 G C 0.379 175.277 174.900 -0.004 0.000 1.085 237 G CA 0.092 45.189 45.100 -0.005 0.000 0.845 237 G HN 0.585 nan 8.290 nan 0.000 0.494 238 I N -0.238 120.328 120.570 -0.007 0.000 4.403 238 I HA 0.054 4.224 4.170 0.000 0.000 0.331 238 I C 1.455 177.573 176.117 0.002 0.000 1.327 238 I CA 0.674 61.973 61.300 -0.002 0.000 1.175 238 I CB -0.519 37.478 38.000 -0.005 0.000 1.165 238 I HN 0.317 nan 8.210 nan 0.000 0.413 239 T N 0.000 114.552 114.554 -0.003 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 239 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658