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 1te5_1_B DATA FIRST_RESID 3 DATA SEQUENCE CELLGMSANV PTDIVFSFTG LMQRGGGTGP HRDGWGIAFY EGRGVRLFQD DATA SEQUENCE PLASVDSEVA RLVQRFPIKS ETVIGHIRQA NVGKVGLSNT HPFIRELGGR DATA SEQUENCE YWTFAHNGQL ADFQPKPGFY RPVGETDSEA AFCDLLNRVR RAFPEPVPVE DATA SEQUENCE VLLPVLISAC DEYRKKGVFN ALISDGDWLF TFCSSKLAYI TRRAPFGPAR DATA SEQUENCE LKDADLTVDF HAETTPDDVV TVIATEPLTD NENWTLQQSG EWVLWWGGEV DATA SEQUENCE LAK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.991 174.990 0.002 0.000 1.270 3 C CA 0.000 58.997 59.018 -0.034 0.000 1.963 3 C CB 0.000 27.719 27.740 -0.035 0.000 2.134 4 E N 0.196 120.386 120.200 -0.016 0.000 2.280 4 E HA 0.271 4.549 4.350 -0.121 0.000 0.197 4 E C 0.337 176.888 176.600 -0.080 0.000 0.913 4 E CA 0.191 56.595 56.400 0.006 0.000 0.995 4 E CB 0.364 30.059 29.700 -0.008 0.000 0.991 4 E HN 0.476 nan 8.360 nan 0.000 0.484 5 L N 2.030 123.141 121.223 -0.187 0.000 2.375 5 L HA 0.380 4.647 4.340 -0.121 0.000 0.271 5 L C -0.781 176.061 176.870 -0.047 0.000 1.107 5 L CA -0.593 54.123 54.840 -0.208 0.000 0.806 5 L CB 1.015 42.936 42.059 -0.231 0.000 1.146 5 L HN 0.122 nan 8.230 nan 0.000 0.447 6 L N 2.408 123.633 121.223 0.003 0.000 2.614 6 L HA 0.744 5.012 4.340 -0.121 0.000 0.264 6 L C -0.619 176.307 176.870 0.092 0.000 0.940 6 L CA 0.152 55.042 54.840 0.083 0.000 0.903 6 L CB 1.780 43.933 42.059 0.157 0.000 1.306 6 L HN 0.538 nan 8.230 nan 0.000 0.410 7 G N 4.033 112.875 108.800 0.071 0.000 2.730 7 G HA2 0.787 4.675 3.960 -0.121 0.000 0.289 7 G HA3 0.787 4.675 3.960 -0.121 0.000 0.289 7 G C -1.738 173.171 174.900 0.015 0.000 1.341 7 G CA -0.689 44.443 45.100 0.053 0.000 0.932 7 G HN 0.715 nan 8.290 nan 0.000 0.481 8 M N 0.788 120.388 119.600 0.001 0.000 2.322 8 M HA 0.554 4.961 4.480 -0.121 0.000 0.285 8 M C -1.796 174.461 176.300 -0.071 0.000 1.119 8 M CA -0.598 54.668 55.300 -0.055 0.000 0.953 8 M CB 2.165 34.803 32.600 0.062 0.000 1.701 8 M HN 0.617 nan 8.290 nan 0.000 0.479 9 S N 3.150 118.748 115.700 -0.170 0.000 2.647 9 S HA 0.955 5.353 4.470 -0.121 0.000 0.300 9 S C -1.349 173.213 174.600 -0.064 0.000 1.129 9 S CA -0.213 57.932 58.200 -0.092 0.000 1.029 9 S CB 1.473 64.619 63.200 -0.091 0.000 1.007 9 S HN 0.889 nan 8.310 nan 0.000 0.484 10 A N 3.568 126.400 122.820 0.019 0.000 2.527 10 A HA 0.635 4.882 4.320 -0.121 0.000 0.293 10 A C 0.328 177.974 177.584 0.103 0.000 1.117 10 A CA -0.787 51.279 52.037 0.050 0.000 0.723 10 A CB 1.008 20.039 19.000 0.052 0.000 1.313 10 A HN 0.836 nan 8.150 nan 0.000 0.411 11 N N -0.357 118.414 118.700 0.118 0.000 2.336 11 N HA 0.091 4.758 4.740 -0.121 0.000 0.189 11 N C -0.022 175.559 175.510 0.118 0.000 1.113 11 N CA 1.045 54.176 53.050 0.136 0.000 0.858 11 N CB 0.105 38.672 38.487 0.133 0.000 0.970 11 N HN 1.096 nan 8.380 nan 0.000 0.471 12 V N -4.535 115.445 119.914 0.109 0.000 2.971 12 V HA 0.631 4.679 4.120 -0.121 0.000 0.309 12 V C -3.142 173.012 176.094 0.101 0.000 1.130 12 V CA -2.573 59.787 62.300 0.100 0.000 0.964 12 V CB 1.862 33.740 31.823 0.091 0.000 1.029 12 V HN -0.301 nan 8.190 nan 0.000 0.427 13 P HA 0.198 nan 4.420 nan 0.000 0.259 13 P C -0.011 177.342 177.300 0.088 0.000 1.211 13 P CA 0.776 63.934 63.100 0.098 0.000 0.810 13 P CB -0.022 31.737 31.700 0.098 0.000 0.815 14 T N 0.949 115.553 114.554 0.084 0.000 2.895 14 T HA 0.291 4.569 4.350 -0.121 0.000 0.283 14 T C -0.202 174.492 174.700 -0.010 0.000 1.014 14 T CA -0.980 61.164 62.100 0.074 0.000 1.037 14 T CB 0.804 69.752 68.868 0.133 0.000 1.006 14 T HN 0.085 nan 8.240 nan 0.000 0.468 15 D N 2.467 122.817 120.400 -0.083 0.000 2.382 15 D HA 0.358 4.926 4.640 -0.121 0.000 0.245 15 D C -0.104 175.917 176.300 -0.466 0.000 1.120 15 D CA 0.202 54.046 54.000 -0.260 0.000 0.890 15 D CB 1.054 41.640 40.800 -0.357 0.000 1.201 15 D HN 0.566 nan 8.370 nan 0.000 0.433 16 I N 1.420 121.683 120.570 -0.513 0.000 2.563 16 I HA 0.069 4.167 4.170 -0.121 0.000 0.285 16 I C -0.423 175.338 176.117 -0.593 0.000 1.123 16 I CA -0.958 59.872 61.300 -0.782 0.000 1.059 16 I CB 2.110 39.709 38.000 -0.667 0.000 1.229 16 I HN 0.072 nan 8.210 nan 0.000 0.442 17 V N 2.841 122.372 119.914 -0.637 0.000 2.398 17 V HA 0.603 4.651 4.120 -0.121 0.000 0.286 17 V C -0.985 174.822 176.094 -0.479 0.000 1.026 17 V CA -0.350 61.728 62.300 -0.370 0.000 0.868 17 V CB 1.338 33.027 31.823 -0.224 0.000 0.982 17 V HN 0.438 nan 8.190 nan 0.000 0.443 18 F N 2.939 122.761 119.950 -0.213 0.000 2.361 18 F HA 0.556 5.001 4.527 -0.137 0.000 0.364 18 F C 0.935 176.613 175.800 -0.204 0.000 1.120 18 F CA -0.122 57.703 58.000 -0.292 0.000 1.102 18 F CB 1.840 40.656 39.000 -0.307 0.000 1.183 18 F HN 0.551 nan 8.300 nan 0.000 0.476 19 S N 4.751 120.350 115.700 -0.169 0.000 2.466 19 S HA 0.348 4.745 4.470 -0.121 0.000 0.313 19 S C -0.525 173.983 174.600 -0.154 0.000 1.078 19 S CA -0.500 57.643 58.200 -0.094 0.000 1.115 19 S CB -0.382 62.752 63.200 -0.111 0.000 1.006 19 S HN 0.318 nan 8.310 nan 0.000 0.487 20 F N 2.436 122.402 119.950 0.026 0.000 2.466 20 F HA 0.114 4.568 4.527 -0.121 0.000 0.363 20 F C 1.469 177.263 175.800 -0.009 0.000 1.109 20 F CA -0.244 57.734 58.000 -0.037 0.000 1.161 20 F CB 0.145 39.080 39.000 -0.108 0.000 1.117 20 F HN 0.247 nan 8.300 nan 0.000 0.539 21 T N 4.142 118.747 114.554 0.085 0.000 2.758 21 T HA 0.140 4.418 4.350 -0.121 0.000 0.281 21 T C 0.930 175.685 174.700 0.092 0.000 0.963 21 T CA -0.068 62.066 62.100 0.058 0.000 1.201 21 T CB -0.012 68.866 68.868 0.017 0.000 0.906 21 T HN 0.831 nan 8.240 nan 0.000 0.528 22 G N 3.373 112.221 108.800 0.081 0.000 2.670 22 G HA2 0.205 4.093 3.960 -0.121 0.000 0.233 22 G HA3 0.205 4.093 3.960 -0.121 0.000 0.233 22 G C 0.199 175.131 174.900 0.055 0.000 1.251 22 G CA -0.774 44.371 45.100 0.076 0.000 0.849 22 G HN 0.793 nan 8.290 nan 0.000 0.588 23 L N 0.764 122.017 121.223 0.050 0.000 2.514 23 L HA 0.326 4.593 4.340 -0.121 0.000 0.280 23 L C 0.788 177.677 176.870 0.032 0.000 1.223 23 L CA 0.490 55.351 54.840 0.036 0.000 0.864 23 L CB 0.103 42.183 42.059 0.036 0.000 1.118 23 L HN 0.722 nan 8.230 nan 0.000 0.494 24 M N 0.954 120.572 119.600 0.030 0.000 2.534 24 M HA 0.379 4.787 4.480 -0.121 0.000 0.280 24 M C -1.580 174.739 176.300 0.032 0.000 1.217 24 M CA -1.003 54.314 55.300 0.028 0.000 0.893 24 M CB 1.966 34.579 32.600 0.022 0.000 1.730 24 M HN 0.264 nan 8.290 nan 0.000 0.483 25 Q N 3.481 123.299 119.800 0.030 0.000 2.281 25 Q HA 0.338 4.606 4.340 -0.121 0.000 0.267 25 Q C -0.551 175.465 176.000 0.027 0.000 1.053 25 Q CA 0.268 56.090 55.803 0.032 0.000 0.905 25 Q CB 0.581 29.335 28.738 0.026 0.000 1.195 25 Q HN 0.854 nan 8.270 nan 0.000 0.398 26 R N -0.137 120.382 120.500 0.032 0.000 3.236 26 R HA 0.701 4.968 4.340 -0.121 0.000 0.234 26 R C 0.975 177.291 176.300 0.026 0.000 1.541 26 R CA -0.513 55.603 56.100 0.026 0.000 1.038 26 R CB -0.161 30.154 30.300 0.026 0.000 1.587 26 R HN 0.369 nan 8.270 nan 0.000 0.515 27 G N -1.171 107.643 108.800 0.023 0.000 2.683 27 G HA2 0.369 4.257 3.960 -0.121 0.000 0.213 27 G HA3 0.369 4.257 3.960 -0.121 0.000 0.213 27 G C 0.260 175.176 174.900 0.027 0.000 1.142 27 G CA 0.206 45.318 45.100 0.020 0.000 0.793 27 G HN 0.880 nan 8.290 nan 0.000 0.534 28 G N -2.137 106.684 108.800 0.036 0.000 2.026 28 G HA2 0.550 4.437 3.960 -0.121 0.000 0.208 28 G HA3 0.550 4.437 3.960 -0.121 0.000 0.208 28 G C 0.052 174.986 174.900 0.056 0.000 1.640 28 G CA 0.328 45.457 45.100 0.049 0.000 0.946 28 G HN 1.299 nan 8.290 nan 0.000 0.709 29 G N 0.295 109.149 108.800 0.090 0.000 2.191 29 G HA2 0.341 4.228 3.960 -0.121 0.000 0.090 29 G HA3 0.341 4.228 3.960 -0.121 0.000 0.090 29 G C 0.095 175.034 174.900 0.065 0.000 1.980 29 G CA 0.795 45.942 45.100 0.078 0.000 1.116 29 G HN 1.441 nan 8.290 nan 0.000 0.313 30 T N 2.268 116.822 114.554 0.001 0.000 3.378 30 T HA 0.605 4.883 4.350 -0.121 0.000 0.359 30 T C 0.977 175.668 174.700 -0.015 0.000 1.815 30 T CA 0.533 62.568 62.100 -0.109 0.000 1.509 30 T CB 0.704 69.525 68.868 -0.078 0.000 1.049 30 T HN 0.806 nan 8.240 nan 0.000 0.705 31 G N 3.133 111.989 108.800 0.093 0.000 3.078 31 G HA2 0.135 4.023 3.960 -0.121 0.000 0.163 31 G HA3 0.135 4.023 3.960 -0.121 0.000 0.163 31 G C -0.838 174.132 174.900 0.116 0.000 1.894 31 G CA -0.265 44.904 45.100 0.115 0.000 0.951 31 G HN 0.315 nan 8.290 nan 0.000 0.446 32 P HA -0.055 nan 4.420 nan 0.000 0.220 32 P C 0.413 177.802 177.300 0.149 0.000 1.148 32 P CA 1.211 64.382 63.100 0.117 0.000 0.803 32 P CB -0.233 31.523 31.700 0.093 0.000 0.782 33 H N 0.168 119.253 119.070 0.024 0.000 2.530 33 H HA 0.610 5.094 4.556 -0.120 0.000 0.342 33 H C -0.384 174.967 175.328 0.037 0.000 1.312 33 H CA -0.907 55.156 56.048 0.024 0.000 1.376 33 H CB 1.165 30.937 29.762 0.017 0.000 1.692 33 H HN -0.149 nan 8.280 nan 0.000 0.622 34 R N 0.815 121.153 120.500 -0.270 0.000 2.621 34 R HA 0.206 4.473 4.340 -0.121 0.000 0.284 34 R C -1.510 174.673 176.300 -0.195 0.000 0.998 34 R CA -0.737 55.204 56.100 -0.266 0.000 0.895 34 R CB 1.600 31.868 30.300 -0.052 0.000 1.195 34 R HN 0.619 nan 8.270 nan 0.000 0.450 35 D N 1.760 122.068 120.400 -0.153 0.000 2.389 35 D HA 0.212 4.779 4.640 -0.121 0.000 0.247 35 D C 0.321 176.648 176.300 0.045 0.000 1.128 35 D CA 0.595 54.583 54.000 -0.019 0.000 0.884 35 D CB 1.447 42.258 40.800 0.018 0.000 1.194 35 D HN 0.656 nan 8.370 nan 0.000 0.441 36 G N 1.944 110.739 108.800 -0.008 0.000 2.664 36 G HA2 0.366 4.254 3.960 -0.121 0.000 0.242 36 G HA3 0.366 4.254 3.960 -0.121 0.000 0.242 36 G C -0.494 174.421 174.900 0.024 0.000 1.225 36 G CA -0.510 44.533 45.100 -0.094 0.000 0.849 36 G HN 0.545 nan 8.290 nan 0.000 0.581 37 W N -1.204 119.982 121.300 -0.190 0.000 3.066 37 W HA 0.650 5.235 4.660 -0.126 0.000 0.330 37 W C -0.542 175.869 176.519 -0.179 0.000 1.253 37 W CA -1.144 56.109 57.345 -0.153 0.000 1.187 37 W CB 1.302 30.671 29.460 -0.152 0.000 1.434 37 W HN 1.151 nan 8.180 nan 0.000 0.572 38 G N 1.345 110.238 108.800 0.154 0.000 2.766 38 G HA2 0.678 4.566 3.960 -0.121 0.000 0.297 38 G HA3 0.678 4.566 3.960 -0.121 0.000 0.297 38 G C -2.361 172.628 174.900 0.147 0.000 1.431 38 G CA -0.894 44.201 45.100 -0.008 0.000 1.042 38 G HN 0.479 nan 8.290 nan 0.000 0.542 39 I N 1.175 121.841 120.570 0.160 0.000 2.534 39 I HA 0.655 4.753 4.170 -0.121 0.000 0.288 39 I C 0.075 176.291 176.117 0.165 0.000 1.077 39 I CA -0.861 60.533 61.300 0.157 0.000 1.051 39 I CB 2.360 40.416 38.000 0.095 0.000 1.234 39 I HN 0.692 nan 8.210 nan 0.000 0.425 40 A N 6.375 129.267 122.820 0.120 0.000 2.374 40 A HA 0.992 5.240 4.320 -0.121 0.000 0.317 40 A C -1.110 176.568 177.584 0.157 0.000 1.094 40 A CA -0.430 51.597 52.037 -0.017 0.000 0.765 40 A CB 1.237 20.145 19.000 -0.153 0.000 1.268 40 A HN 0.677 nan 8.150 nan 0.000 0.438 41 F N -0.931 118.919 119.950 -0.167 0.000 2.693 41 F HA 0.767 5.219 4.527 -0.126 0.000 0.309 41 F C -1.696 173.999 175.800 -0.175 0.000 1.129 41 F CA -1.286 56.687 58.000 -0.047 0.000 0.948 41 F CB 0.836 39.894 39.000 0.097 0.000 1.315 41 F HN 0.471 nan 8.300 nan 0.000 0.447 42 Y N 0.342 120.716 120.300 0.124 0.000 2.488 42 Y HA 0.585 5.057 4.550 -0.129 0.000 0.325 42 Y C -0.238 175.723 175.900 0.101 0.000 1.204 42 Y CA -0.942 57.168 58.100 0.018 0.000 1.229 42 Y CB 1.674 40.134 38.460 0.001 0.000 1.274 42 Y HN 0.735 nan 8.280 nan 0.000 0.493 43 E N 0.894 121.222 120.200 0.212 0.000 2.761 43 E HA 0.444 4.722 4.350 -0.121 0.000 0.266 43 E C 0.181 176.872 176.600 0.151 0.000 1.097 43 E CA 0.261 56.764 56.400 0.172 0.000 0.773 43 E CB 0.122 29.892 29.700 0.117 0.000 1.453 43 E HN 0.879 nan 8.360 nan 0.000 0.388 44 G N 3.052 111.940 108.800 0.147 0.000 2.523 44 G HA2 -0.370 3.518 3.960 -0.121 0.000 0.271 44 G HA3 -0.370 3.518 3.960 -0.121 0.000 0.271 44 G C 0.638 175.614 174.900 0.127 0.000 1.146 44 G CA 0.191 45.357 45.100 0.111 0.000 0.961 44 G HN 0.521 nan 8.290 nan 0.000 0.549 45 R N 1.254 121.836 120.500 0.135 0.000 2.280 45 R HA 0.312 4.579 4.340 -0.121 0.000 0.195 45 R C 1.630 178.130 176.300 0.333 0.000 0.935 45 R CA 0.527 56.732 56.100 0.175 0.000 1.033 45 R CB 0.143 30.507 30.300 0.106 0.000 0.964 45 R HN 0.697 nan 8.270 nan 0.000 0.489 46 G N 0.667 109.617 108.800 0.251 0.000 2.539 46 G HA2 0.337 4.225 3.960 -0.121 0.000 0.258 46 G HA3 0.337 4.225 3.960 -0.121 0.000 0.258 46 G C -0.905 174.008 174.900 0.022 0.000 1.202 46 G CA -0.260 44.952 45.100 0.187 0.000 0.851 46 G HN -0.005 nan 8.290 nan 0.000 0.556 47 V N 1.320 121.063 119.914 -0.286 0.000 2.914 47 V HA 0.796 4.843 4.120 -0.121 0.000 0.314 47 V C -0.575 175.117 176.094 -0.670 0.000 1.084 47 V CA -1.152 60.767 62.300 -0.636 0.000 0.963 47 V CB 2.067 33.383 31.823 -0.844 0.000 1.025 47 V HN 0.857 nan 8.190 nan 0.000 0.432 48 R N 3.995 123.969 120.500 -0.877 0.000 2.670 48 R HA 0.724 4.992 4.340 -0.121 0.000 0.289 48 R C -1.790 173.950 176.300 -0.933 0.000 0.965 48 R CA -0.793 54.722 56.100 -0.974 0.000 0.899 48 R CB 2.118 31.654 30.300 -1.273 0.000 1.173 48 R HN 0.538 nan 8.270 nan 0.000 0.456 49 L N 3.285 123.962 121.223 -0.909 0.000 2.409 49 L HA 0.548 4.816 4.340 -0.121 0.000 0.272 49 L C -1.778 174.621 176.870 -0.785 0.000 0.980 49 L CA -0.297 54.151 54.840 -0.653 0.000 0.826 49 L CB 1.314 43.117 42.059 -0.426 0.000 1.268 49 L HN 0.521 nan 8.230 nan 0.000 0.407 50 F N 3.391 123.293 119.950 -0.079 0.000 2.518 50 F HA 0.647 5.098 4.527 -0.126 0.000 0.323 50 F C -0.009 175.584 175.800 -0.344 0.000 1.129 50 F CA -0.493 57.448 58.000 -0.098 0.000 0.920 50 F CB 2.062 41.135 39.000 0.122 0.000 1.160 50 F HN 0.403 nan 8.300 nan 0.000 0.440 51 Q N 2.008 121.550 119.800 -0.430 0.000 2.413 51 Q HA 0.232 4.500 4.340 -0.121 0.000 0.276 51 Q C -1.066 174.148 176.000 -1.311 0.000 1.099 51 Q CA -1.289 53.970 55.803 -0.906 0.000 0.814 51 Q CB 2.240 30.659 28.738 -0.530 0.000 1.379 51 Q HN 0.668 nan 8.270 nan 0.000 0.436 52 D N 1.661 120.868 120.400 -1.988 0.000 2.648 52 D HA -0.027 4.541 4.640 -0.121 0.000 0.229 52 D C -2.188 173.772 176.300 -0.567 0.000 1.119 52 D CA -0.553 52.595 54.000 -1.422 0.000 0.850 52 D CB 0.380 40.485 40.800 -1.159 0.000 1.169 52 D HN 0.110 nan 8.370 nan 0.000 0.489 53 P HA 0.084 nan 4.420 nan 0.000 0.269 53 P C 0.064 177.301 177.300 -0.104 0.000 1.215 53 P CA -0.445 62.585 63.100 -0.117 0.000 0.780 53 P CB 0.548 32.252 31.700 0.007 0.000 0.898 54 L N 1.275 122.453 121.223 -0.074 0.000 2.934 54 L HA 0.293 4.561 4.340 -0.121 0.000 0.233 54 L C 0.721 177.578 176.870 -0.022 0.000 1.358 54 L CA 0.040 54.847 54.840 -0.055 0.000 1.233 54 L CB -0.759 41.269 42.059 -0.053 0.000 1.594 54 L HN 0.448 nan 8.230 nan 0.000 0.439 55 A N -1.318 121.497 122.820 -0.009 0.000 2.195 55 A HA 0.233 4.481 4.320 -0.121 0.000 0.212 55 A C 1.414 179.009 177.584 0.018 0.000 2.368 55 A CA 0.719 52.763 52.037 0.011 0.000 1.424 55 A CB 0.362 19.377 19.000 0.026 0.000 1.095 55 A HN 0.292 nan 8.150 nan 0.000 0.516 56 S N -1.935 113.783 115.700 0.030 0.000 3.017 56 S HA -0.168 4.230 4.470 -0.121 0.000 0.283 56 S C 0.359 174.982 174.600 0.038 0.000 1.304 56 S CA 0.907 59.129 58.200 0.037 0.000 1.224 56 S CB -1.476 61.745 63.200 0.034 0.000 1.480 56 S HN 0.923 nan 8.310 nan 0.000 0.698 57 V N 2.538 122.472 119.914 0.032 0.000 2.056 57 V HA 0.141 4.189 4.120 -0.121 0.000 0.267 57 V C 0.653 176.764 176.094 0.028 0.000 1.535 57 V CA -0.068 62.250 62.300 0.029 0.000 1.475 57 V CB 0.433 32.270 31.823 0.023 0.000 1.441 57 V HN 0.328 nan 8.190 nan 0.000 0.500 58 D N 1.439 121.858 120.400 0.032 0.000 2.400 58 D HA 0.061 4.629 4.640 -0.121 0.000 0.243 58 D C 1.158 177.473 176.300 0.025 0.000 1.184 58 D CA 0.100 54.118 54.000 0.030 0.000 0.853 58 D CB 0.474 41.295 40.800 0.035 0.000 0.944 58 D HN 0.488 nan 8.370 nan 0.000 0.501 59 S N 0.840 116.553 115.700 0.023 0.000 3.402 59 S HA -0.213 4.184 4.470 -0.121 0.000 0.329 59 S C 0.128 174.740 174.600 0.020 0.000 1.194 59 S CA 0.631 58.842 58.200 0.019 0.000 0.951 59 S CB -0.725 62.485 63.200 0.016 0.000 0.975 59 S HN 0.419 nan 8.310 nan 0.000 0.574 60 E N -1.224 118.991 120.200 0.025 0.000 2.183 60 E HA -0.201 4.076 4.350 -0.121 0.000 0.196 60 E C -0.134 176.478 176.600 0.021 0.000 1.364 60 E CA 0.988 57.403 56.400 0.026 0.000 0.700 60 E CB -1.821 27.895 29.700 0.027 0.000 1.106 60 E HN 0.639 nan 8.360 nan 0.000 0.347 61 V N -0.028 119.898 119.914 0.020 0.000 2.686 61 V HA 0.564 4.611 4.120 -0.121 0.000 0.295 61 V C 0.730 176.833 176.094 0.016 0.000 1.057 61 V CA -0.024 62.285 62.300 0.016 0.000 1.012 61 V CB 1.500 33.332 31.823 0.014 0.000 1.006 61 V HN 0.548 nan 8.190 nan 0.000 0.477 62 A N 5.944 128.772 122.820 0.013 0.000 2.616 62 A HA 0.027 4.275 4.320 -0.121 0.000 0.234 62 A C 0.879 178.470 177.584 0.012 0.000 1.024 62 A CA 0.553 52.596 52.037 0.011 0.000 0.758 62 A CB -0.471 18.534 19.000 0.007 0.000 0.939 62 A HN 1.115 nan 8.150 nan 0.000 0.510 63 R N 1.303 121.811 120.500 0.013 0.000 4.642 63 R HA -0.131 4.137 4.340 -0.121 0.000 0.146 63 R C -0.095 176.214 176.300 0.013 0.000 0.272 63 R CA 0.386 56.495 56.100 0.015 0.000 0.889 63 R CB -0.728 29.578 30.300 0.010 0.000 0.978 63 R HN 0.630 nan 8.270 nan 0.000 0.252 64 L N 4.471 125.707 121.223 0.020 0.000 2.321 64 L HA 0.287 4.554 4.340 -0.121 0.000 0.272 64 L C 0.183 177.070 176.870 0.028 0.000 1.050 64 L CA -1.046 53.804 54.840 0.018 0.000 0.893 64 L CB 0.064 42.133 42.059 0.017 0.000 1.272 64 L HN 0.169 nan 8.230 nan 0.000 0.435 65 V N 2.726 122.651 119.914 0.018 0.000 2.599 65 V HA 0.294 4.342 4.120 -0.121 0.000 0.300 65 V C 0.162 176.265 176.094 0.016 0.000 1.034 65 V CA 0.096 62.411 62.300 0.026 0.000 1.115 65 V CB 0.331 32.154 31.823 -0.000 0.000 0.934 65 V HN 0.912 nan 8.190 nan 0.000 0.485 66 Q N 5.005 124.842 119.800 0.061 0.000 2.331 66 Q HA 0.556 4.823 4.340 -0.121 0.000 0.267 66 Q C -0.572 175.387 176.000 -0.069 0.000 1.006 66 Q CA -0.606 55.188 55.803 -0.014 0.000 0.818 66 Q CB 2.545 31.329 28.738 0.077 0.000 1.276 66 Q HN 0.808 nan 8.270 nan 0.000 0.450 67 R N 1.430 121.762 120.500 -0.281 0.000 2.457 67 R HA 0.467 4.735 4.340 -0.121 0.000 0.284 67 R C -0.939 174.968 176.300 -0.656 0.000 1.024 67 R CA -0.174 55.759 56.100 -0.278 0.000 1.025 67 R CB 0.786 30.967 30.300 -0.199 0.000 1.063 67 R HN 0.484 nan 8.270 nan 0.000 0.493 68 F N 2.909 122.852 119.950 -0.011 0.000 2.824 68 F HA 0.305 4.760 4.527 -0.121 0.000 0.375 68 F C -2.156 173.628 175.800 -0.027 0.000 1.190 68 F CA -2.199 55.782 58.000 -0.032 0.000 1.180 68 F CB 1.536 40.518 39.000 -0.031 0.000 1.477 68 F HN 0.261 nan 8.300 nan 0.000 0.542 69 P HA 0.302 nan 4.420 nan 0.000 0.271 69 P C -0.446 176.814 177.300 -0.066 0.000 1.216 69 P CA 0.298 63.371 63.100 -0.045 0.000 0.771 69 P CB 1.034 32.699 31.700 -0.057 0.000 0.864 70 I N 2.444 122.922 120.570 -0.154 0.000 2.722 70 I HA 0.411 4.509 4.170 -0.121 0.000 0.295 70 I C -0.239 175.692 176.117 -0.310 0.000 1.161 70 I CA -0.778 60.302 61.300 -0.366 0.000 1.032 70 I CB 2.723 40.411 38.000 -0.520 0.000 1.244 70 I HN 0.135 nan 8.210 nan 0.000 0.421 71 K N 3.914 124.151 120.400 -0.271 0.000 2.541 71 K HA 0.730 4.978 4.320 -0.121 0.000 0.250 71 K C -1.386 175.224 176.600 0.017 0.000 0.950 71 K CA -0.228 56.005 56.287 -0.090 0.000 0.805 71 K CB 1.870 34.373 32.500 0.006 0.000 1.166 71 K HN 0.627 nan 8.250 nan 0.000 0.430 72 S N 2.296 118.029 115.700 0.054 0.000 2.595 72 S HA 0.190 4.588 4.470 -0.121 0.000 0.270 72 S C -0.308 174.379 174.600 0.146 0.000 1.145 72 S CA -0.589 57.721 58.200 0.184 0.000 0.825 72 S CB 1.498 64.905 63.200 0.345 0.000 1.107 72 S HN 0.730 nan 8.310 nan 0.000 0.461 73 E N 0.455 120.749 120.200 0.156 0.000 2.318 73 E HA 0.148 4.425 4.350 -0.121 0.000 0.193 73 E C -0.361 176.291 176.600 0.086 0.000 0.998 73 E CA 0.507 56.970 56.400 0.105 0.000 0.859 73 E CB 0.436 30.184 29.700 0.080 0.000 0.812 73 E HN 0.556 nan 8.360 nan 0.000 0.492 74 T N 1.139 115.782 114.554 0.147 0.000 2.949 74 T HA 0.387 4.664 4.350 -0.121 0.000 0.300 74 T C -0.746 174.135 174.700 0.301 0.000 0.988 74 T CA -0.482 61.706 62.100 0.146 0.000 0.993 74 T CB 2.129 70.989 68.868 -0.014 0.000 0.984 74 T HN -0.233 nan 8.240 nan 0.000 0.442 75 V N 4.735 124.781 119.914 0.220 0.000 2.656 75 V HA 0.632 4.680 4.120 -0.121 0.000 0.307 75 V C -0.570 175.636 176.094 0.186 0.000 1.051 75 V CA -0.819 61.631 62.300 0.250 0.000 0.893 75 V CB 1.970 33.929 31.823 0.227 0.000 0.999 75 V HN 0.820 nan 8.190 nan 0.000 0.426 76 I N 3.202 123.878 120.570 0.176 0.000 2.534 76 I HA 0.767 4.865 4.170 -0.121 0.000 0.288 76 I C 0.238 176.414 176.117 0.098 0.000 1.077 76 I CA -0.243 61.125 61.300 0.114 0.000 1.051 76 I CB 2.232 40.288 38.000 0.094 0.000 1.234 76 I HN 0.788 nan 8.210 nan 0.000 0.425 77 G N 3.523 112.373 108.800 0.083 0.000 2.690 77 G HA2 0.460 4.347 3.960 -0.121 0.000 0.291 77 G HA3 0.460 4.347 3.960 -0.121 0.000 0.291 77 G C -1.934 173.016 174.900 0.084 0.000 1.403 77 G CA -0.274 44.880 45.100 0.090 0.000 0.864 77 G HN 0.541 nan 8.290 nan 0.000 0.480 78 H N 1.716 120.797 119.070 0.020 0.000 2.791 78 H HA 0.271 4.764 4.556 -0.105 0.000 0.272 78 H C 0.645 176.008 175.328 0.059 0.000 1.188 78 H CA -0.894 55.141 56.048 -0.022 0.000 1.436 78 H CB 0.847 30.542 29.762 -0.112 0.000 1.467 78 H HN 0.511 nan 8.280 nan 0.000 0.500 79 I N 1.070 121.802 120.570 0.270 0.000 3.832 79 I HA 0.399 4.496 4.170 -0.121 0.000 0.324 79 I C 0.202 176.469 176.117 0.250 0.000 1.447 79 I CA -0.016 61.455 61.300 0.284 0.000 1.242 79 I CB 0.039 38.167 38.000 0.212 0.000 1.212 79 I HN 0.109 nan 8.210 nan 0.000 0.415 80 R N 2.103 122.739 120.500 0.227 0.000 2.986 80 R HA 0.257 4.524 4.340 -0.121 0.000 0.193 80 R C -0.916 175.407 176.300 0.038 0.000 1.533 80 R CA 0.063 56.246 56.100 0.138 0.000 1.112 80 R CB 0.623 30.990 30.300 0.113 0.000 1.546 80 R HN 0.554 nan 8.270 nan 0.000 0.605 81 Q N 0.220 120.001 119.800 -0.032 0.000 3.087 81 Q HA 0.765 5.032 4.340 -0.121 0.000 0.202 81 Q C -0.486 175.485 176.000 -0.049 0.000 1.163 81 Q CA -0.828 54.889 55.803 -0.144 0.000 0.389 81 Q CB 0.918 29.495 28.738 -0.268 0.000 5.541 81 Q HN 0.380 nan 8.270 nan 0.000 0.301 82 A N 0.924 123.711 122.820 -0.055 0.000 2.386 82 A HA 0.330 4.577 4.320 -0.121 0.000 0.311 82 A C -0.847 176.721 177.584 -0.028 0.000 1.068 82 A CA -0.641 51.395 52.037 -0.002 0.000 0.743 82 A CB 0.881 19.887 19.000 0.010 0.000 1.258 82 A HN 0.640 nan 8.150 nan 0.000 0.429 83 N N 1.831 120.538 118.700 0.011 0.000 2.219 83 N HA -0.084 4.583 4.740 -0.121 0.000 0.263 83 N C 1.002 176.475 175.510 -0.062 0.000 1.269 83 N CA 0.215 53.249 53.050 -0.027 0.000 0.831 83 N CB 0.643 39.152 38.487 0.037 0.000 1.059 83 N HN 0.435 nan 8.380 nan 0.000 0.475 84 V N 4.274 124.112 119.914 -0.127 0.000 2.764 84 V HA -0.196 3.851 4.120 -0.121 0.000 0.261 84 V C 2.060 178.112 176.094 -0.071 0.000 1.108 84 V CA 2.451 64.676 62.300 -0.126 0.000 1.129 84 V CB -0.783 30.927 31.823 -0.189 0.000 0.701 84 V HN 0.908 nan 8.190 nan 0.000 0.495 85 G N -1.242 107.529 108.800 -0.049 0.000 2.511 85 G HA2 -0.143 3.744 3.960 -0.121 0.000 0.217 85 G HA3 -0.143 3.744 3.960 -0.121 0.000 0.217 85 G C 1.596 176.489 174.900 -0.013 0.000 1.133 85 G CA 0.509 45.593 45.100 -0.026 0.000 0.792 85 G HN 0.527 nan 8.290 nan 0.000 0.539 86 K N -0.114 120.282 120.400 -0.007 0.000 2.168 86 K HA 0.103 4.351 4.320 -0.121 0.000 0.201 86 K C 2.414 179.015 176.600 0.002 0.000 1.049 86 K CA 1.120 57.409 56.287 0.003 0.000 0.974 86 K CB 0.158 32.669 32.500 0.017 0.000 0.792 86 K HN 0.292 nan 8.250 nan 0.000 0.463 87 V N -2.400 117.511 119.914 -0.004 0.000 3.307 87 V HA 0.363 4.411 4.120 -0.121 0.000 0.253 87 V C 0.665 176.763 176.094 0.007 0.000 1.149 87 V CA 0.215 62.520 62.300 0.008 0.000 1.112 87 V CB -0.314 31.518 31.823 0.015 0.000 0.777 87 V HN 0.336 nan 8.190 nan 0.000 0.464 88 G N 0.249 109.040 108.800 -0.015 0.000 2.692 88 G HA2 -0.115 3.773 3.960 -0.121 0.000 0.686 88 G HA3 -0.115 3.773 3.960 -0.121 0.000 0.686 88 G C -0.352 174.530 174.900 -0.030 0.000 1.243 88 G CA -0.102 44.987 45.100 -0.018 0.000 0.782 88 G HN 0.636 nan 8.290 nan 0.000 0.625 89 L N 1.714 122.911 121.223 -0.044 0.000 2.046 89 L HA 0.019 4.287 4.340 -0.121 0.000 0.208 89 L C 3.059 179.920 176.870 -0.016 0.000 1.077 89 L CA 3.352 58.154 54.840 -0.063 0.000 0.747 89 L CB -0.636 41.379 42.059 -0.072 0.000 0.896 89 L HN 1.365 nan 8.230 nan 0.000 0.432 90 S N -1.140 114.576 115.700 0.027 0.000 2.469 90 S HA -0.077 4.321 4.470 -0.121 0.000 0.238 90 S C 1.313 176.033 174.600 0.201 0.000 0.998 90 S CA 1.040 59.296 58.200 0.094 0.000 0.957 90 S CB -0.663 62.573 63.200 0.060 0.000 0.764 90 S HN 0.586 nan 8.310 nan 0.000 0.514 91 N N 1.224 120.013 118.700 0.149 0.000 2.238 91 N HA 0.157 4.824 4.740 -0.121 0.000 0.222 91 N C -0.769 174.852 175.510 0.184 0.000 1.133 91 N CA 0.137 53.321 53.050 0.223 0.000 0.854 91 N CB 0.880 39.449 38.487 0.136 0.000 1.041 91 N HN 0.333 nan 8.380 nan 0.000 0.510 92 T N 0.612 115.172 114.554 0.010 0.000 2.795 92 T HA 0.291 4.569 4.350 -0.121 0.000 0.282 92 T C -0.163 174.236 174.700 -0.502 0.000 0.980 92 T CA -0.344 61.667 62.100 -0.150 0.000 1.012 92 T CB 1.128 69.874 68.868 -0.203 0.000 0.936 92 T HN 0.108 nan 8.240 nan 0.000 0.457 93 H N 3.044 121.780 119.070 -0.555 0.000 2.547 93 H HA 0.388 4.871 4.556 -0.122 0.000 0.362 93 H C -1.951 173.152 175.328 -0.374 0.000 1.181 93 H CA -1.483 54.185 56.048 -0.632 0.000 1.376 93 H CB 0.369 30.033 29.762 -0.164 0.000 1.488 93 H HN 0.359 nan 8.280 nan 0.000 0.583 94 P HA 0.180 nan 4.420 nan 0.000 0.280 94 P C -0.974 176.048 177.300 -0.463 0.000 1.272 94 P CA -0.351 62.616 63.100 -0.221 0.000 0.819 94 P CB 1.083 32.750 31.700 -0.055 0.000 1.122 95 F N -0.299 119.675 119.950 0.041 0.000 2.425 95 F HA 0.507 4.962 4.527 -0.121 0.000 0.331 95 F C 0.757 176.662 175.800 0.175 0.000 1.085 95 F CA -0.661 57.395 58.000 0.095 0.000 1.028 95 F CB 1.191 40.309 39.000 0.196 0.000 1.177 95 F HN -0.009 nan 8.300 nan 0.000 0.487 96 I N 2.188 123.017 120.570 0.433 0.000 2.569 96 I HA 0.657 4.754 4.170 -0.121 0.000 0.296 96 I C -0.699 175.692 176.117 0.458 0.000 1.028 96 I CA -0.923 60.624 61.300 0.412 0.000 1.082 96 I CB 2.463 40.544 38.000 0.135 0.000 1.264 96 I HN 0.515 nan 8.210 nan 0.000 0.429 97 R N 2.960 123.746 120.500 0.475 0.000 2.604 97 R HA 0.271 4.538 4.340 -0.121 0.000 0.261 97 R C -1.566 174.910 176.300 0.294 0.000 1.080 97 R CA -0.764 55.493 56.100 0.262 0.000 0.917 97 R CB 1.833 32.061 30.300 -0.120 0.000 1.252 97 R HN 0.714 nan 8.270 nan 0.000 0.456 98 E N 3.662 124.027 120.200 0.274 0.000 2.249 98 E HA 0.516 4.794 4.350 -0.121 0.000 0.280 98 E C -1.106 175.558 176.600 0.107 0.000 1.016 98 E CA -0.568 55.937 56.400 0.175 0.000 0.830 98 E CB 1.464 31.170 29.700 0.010 0.000 1.081 98 E HN 0.442 nan 8.360 nan 0.000 0.395 99 L N 3.555 124.781 121.223 0.005 0.000 2.482 99 L HA 0.548 4.816 4.340 -0.121 0.000 0.269 99 L C 0.306 177.211 176.870 0.059 0.000 0.967 99 L CA 0.046 54.836 54.840 -0.084 0.000 0.851 99 L CB 1.202 42.879 42.059 -0.636 0.000 1.242 99 L HN 0.950 nan 8.230 nan 0.000 0.404 100 G N 2.881 111.719 108.800 0.062 0.000 2.176 100 G HA2 -0.155 3.732 3.960 -0.121 0.000 0.252 100 G HA3 -0.155 3.732 3.960 -0.121 0.000 0.252 100 G C 0.867 175.814 174.900 0.078 0.000 1.024 100 G CA 0.317 45.469 45.100 0.086 0.000 0.755 100 G HN 1.863 nan 8.290 nan 0.000 0.507 101 G N -1.773 107.046 108.800 0.033 0.000 2.160 101 G HA2 -0.110 3.778 3.960 -0.121 0.000 0.244 101 G HA3 -0.110 3.778 3.960 -0.121 0.000 0.244 101 G C 0.184 175.057 174.900 -0.045 0.000 1.022 101 G CA 0.914 46.002 45.100 -0.021 0.000 0.741 101 G HN 1.155 nan 8.290 nan 0.000 0.508 102 R N -1.121 119.383 120.500 0.007 0.000 2.725 102 R HA 0.462 4.730 4.340 -0.121 0.000 0.277 102 R C -0.951 175.431 176.300 0.136 0.000 0.987 102 R CA -1.010 55.121 56.100 0.052 0.000 0.901 102 R CB 0.912 31.314 30.300 0.171 0.000 1.207 102 R HN 0.194 nan 8.270 nan 0.000 0.463 103 Y N 0.727 121.207 120.300 0.301 0.000 2.404 103 Y HA 0.195 4.671 4.550 -0.123 0.000 0.344 103 Y C 0.035 176.205 175.900 0.449 0.000 0.995 103 Y CA -0.423 57.883 58.100 0.342 0.000 1.201 103 Y CB 0.912 39.503 38.460 0.218 0.000 1.151 103 Y HN 0.368 nan 8.280 nan 0.000 0.517 104 W N 2.730 124.243 121.300 0.355 0.000 2.361 104 W HA 0.401 4.997 4.660 -0.108 0.000 0.309 104 W C -0.212 176.556 176.519 0.415 0.000 1.122 104 W CA -0.747 56.811 57.345 0.355 0.000 1.208 104 W CB 1.433 31.134 29.460 0.401 0.000 1.246 104 W HN 0.306 nan 8.180 nan 0.000 0.490 105 T N 4.317 119.125 114.554 0.424 0.000 2.925 105 T HA 0.649 4.926 4.350 -0.121 0.000 0.285 105 T C -1.591 173.195 174.700 0.143 0.000 1.021 105 T CA -0.365 61.879 62.100 0.239 0.000 1.042 105 T CB 1.096 70.059 68.868 0.158 0.000 1.037 105 T HN 0.166 nan 8.240 nan 0.000 0.481 106 F N 1.242 121.037 119.950 -0.259 0.000 2.615 106 F HA 0.643 5.108 4.527 -0.102 0.000 0.312 106 F C -1.498 174.261 175.800 -0.069 0.000 1.119 106 F CA -0.642 57.163 58.000 -0.325 0.000 0.979 106 F CB 1.112 39.370 39.000 -1.235 0.000 1.266 106 F HN 0.710 nan 8.300 nan 0.000 0.444 107 A N 4.968 127.432 122.820 -0.592 0.000 2.422 107 A HA 0.614 4.862 4.320 -0.121 0.000 0.302 107 A C -2.053 175.193 177.584 -0.563 0.000 1.041 107 A CA -0.465 51.408 52.037 -0.274 0.000 0.708 107 A CB 1.210 20.126 19.000 -0.140 0.000 1.257 107 A HN 0.995 nan 8.150 nan 0.000 0.414 108 H N 2.916 121.824 119.070 -0.270 0.000 2.771 108 H HA 0.457 4.937 4.556 -0.126 0.000 0.361 108 H C -1.738 173.476 175.328 -0.190 0.000 1.108 108 H CA -0.522 55.308 56.048 -0.364 0.000 1.201 108 H CB 1.592 31.238 29.762 -0.194 0.000 1.681 108 H HN 0.752 nan 8.280 nan 0.000 0.534 109 N N 3.445 121.816 118.700 -0.549 0.000 2.354 109 N HA 0.486 5.154 4.740 -0.121 0.000 0.287 109 N C -0.819 174.428 175.510 -0.439 0.000 1.016 109 N CA 0.347 53.117 53.050 -0.466 0.000 0.871 109 N CB 2.058 40.355 38.487 -0.316 0.000 1.299 109 N HN 1.039 nan 8.380 nan 0.000 0.482 110 G N 1.673 110.258 108.800 -0.358 0.000 2.340 110 G HA2 -0.046 3.842 3.960 -0.121 0.000 0.527 110 G HA3 -0.046 3.842 3.960 -0.121 0.000 0.527 110 G C -1.918 172.978 174.900 -0.006 0.000 1.381 110 G CA -0.848 44.200 45.100 -0.086 0.000 1.001 110 G HN 0.590 nan 8.290 nan 0.000 0.626 111 Q N -0.848 119.026 119.800 0.122 0.000 2.342 111 Q HA 0.774 5.042 4.340 -0.121 0.000 0.267 111 Q C -0.559 175.558 176.000 0.196 0.000 1.038 111 Q CA -0.856 55.040 55.803 0.154 0.000 0.832 111 Q CB 1.769 30.573 28.738 0.109 0.000 1.323 111 Q HN 0.545 nan 8.270 nan 0.000 0.448 112 L N 1.593 122.928 121.223 0.186 0.000 2.365 112 L HA 0.834 5.102 4.340 -0.121 0.000 0.273 112 L C -0.745 176.217 176.870 0.153 0.000 1.000 112 L CA -0.965 53.958 54.840 0.138 0.000 0.819 112 L CB 1.928 43.988 42.059 0.002 0.000 1.284 112 L HN 0.627 nan 8.230 nan 0.000 0.418 113 A N 0.931 123.842 122.820 0.152 0.000 2.337 113 A HA 0.478 4.725 4.320 -0.121 0.000 0.329 113 A C -0.017 177.672 177.584 0.175 0.000 1.146 113 A CA -0.323 51.802 52.037 0.146 0.000 0.800 113 A CB 0.954 20.023 19.000 0.115 0.000 1.220 113 A HN 0.924 nan 8.150 nan 0.000 0.472 114 D N -0.453 120.038 120.400 0.153 0.000 2.692 114 D HA -0.223 4.344 4.640 -0.121 0.000 0.233 114 D C -0.646 175.772 176.300 0.197 0.000 1.172 114 D CA 1.295 55.377 54.000 0.137 0.000 0.636 114 D CB -1.364 39.497 40.800 0.102 0.000 1.028 114 D HN 0.502 nan 8.370 nan 0.000 0.419 115 F N 1.289 121.265 119.950 0.044 0.000 2.371 115 F HA 0.393 4.850 4.527 -0.117 0.000 0.363 115 F C 0.010 175.816 175.800 0.011 0.000 1.122 115 F CA -0.712 57.307 58.000 0.032 0.000 1.129 115 F CB 0.729 39.747 39.000 0.031 0.000 1.173 115 F HN -0.004 nan 8.300 nan 0.000 0.489 116 Q N 6.834 126.377 119.800 -0.428 0.000 3.230 116 Q HA 0.351 4.618 4.340 -0.121 0.000 0.303 116 Q C -2.882 172.859 176.000 -0.432 0.000 0.884 116 Q CA -1.957 53.622 55.803 -0.372 0.000 0.859 116 Q CB -0.220 28.424 28.738 -0.156 0.000 1.432 116 Q HN 0.329 nan 8.270 nan 0.000 0.403 117 P HA 0.056 nan 4.420 nan 0.000 0.269 117 P C -0.683 176.478 177.300 -0.232 0.000 1.209 117 P CA -0.187 62.661 63.100 -0.420 0.000 0.776 117 P CB 1.031 32.453 31.700 -0.462 0.000 0.876 118 K N 3.138 123.449 120.400 -0.148 0.000 2.412 118 K HA 0.235 4.482 4.320 -0.121 0.000 0.281 118 K C -1.986 174.558 176.600 -0.093 0.000 1.027 118 K CA -1.261 54.964 56.287 -0.104 0.000 0.989 118 K CB -0.685 31.770 32.500 -0.074 0.000 0.935 118 K HN 0.382 nan 8.250 nan 0.000 0.475 119 P HA -0.010 nan 4.420 nan 0.000 0.266 119 P C -0.188 177.078 177.300 -0.057 0.000 1.195 119 P CA 0.081 63.135 63.100 -0.077 0.000 0.768 119 P CB 0.912 32.568 31.700 -0.074 0.000 0.838 120 G N 0.411 109.182 108.800 -0.048 0.000 3.058 120 G HA2 0.221 4.109 3.960 -0.121 0.000 0.282 120 G HA3 0.221 4.109 3.960 -0.121 0.000 0.282 120 G C -0.056 174.835 174.900 -0.016 0.000 1.248 120 G CA -0.510 44.582 45.100 -0.013 0.000 0.822 120 G HN 0.344 nan 8.290 nan 0.000 0.579 121 F N 0.347 120.199 119.950 -0.164 0.000 2.043 121 F HA 0.031 4.485 4.527 -0.122 0.000 0.297 121 F C 0.828 176.406 175.800 -0.369 0.000 1.118 121 F CA 1.002 58.815 58.000 -0.312 0.000 1.202 121 F CB -0.434 38.277 39.000 -0.482 0.000 0.965 121 F HN 0.235 nan 8.300 nan 0.000 0.482 122 Y N 0.745 120.961 120.300 -0.139 0.000 2.299 122 Y HA 0.498 4.978 4.550 -0.116 0.000 0.326 122 Y C 0.094 175.857 175.900 -0.229 0.000 1.164 122 Y CA -0.555 57.387 58.100 -0.264 0.000 1.234 122 Y CB 0.652 38.967 38.460 -0.242 0.000 1.219 122 Y HN -0.161 nan 8.280 nan 0.000 0.497 123 R N 3.434 123.881 120.500 -0.088 0.000 2.621 123 R HA 0.377 4.644 4.340 -0.121 0.000 0.284 123 R C -2.892 173.346 176.300 -0.103 0.000 0.998 123 R CA -2.176 53.861 56.100 -0.105 0.000 0.895 123 R CB 1.736 31.961 30.300 -0.125 0.000 1.195 123 R HN 0.417 nan 8.270 nan 0.000 0.450 124 P HA 0.005 nan 4.420 nan 0.000 0.268 124 P C 0.461 177.706 177.300 -0.091 0.000 1.204 124 P CA -0.119 62.900 63.100 -0.134 0.000 0.768 124 P CB 1.160 32.766 31.700 -0.156 0.000 0.842 125 V N 2.568 122.441 119.914 -0.068 0.000 2.535 125 V HA 0.036 4.083 4.120 -0.121 0.000 0.246 125 V C 1.695 177.777 176.094 -0.020 0.000 1.045 125 V CA 2.005 64.287 62.300 -0.031 0.000 1.058 125 V CB -0.798 31.028 31.823 0.004 0.000 0.689 125 V HN 0.753 nan 8.190 nan 0.000 0.461 126 G N -0.409 108.377 108.800 -0.022 0.000 2.531 126 G HA2 0.365 4.253 3.960 -0.121 0.000 0.281 126 G HA3 0.365 4.253 3.960 -0.121 0.000 0.281 126 G C 0.056 174.943 174.900 -0.021 0.000 1.382 126 G CA -0.161 44.941 45.100 0.004 0.000 1.045 126 G HN 0.350 nan 8.290 nan 0.000 0.533 127 E N -0.641 119.565 120.200 0.009 0.000 2.538 127 E HA 0.165 4.442 4.350 -0.121 0.000 0.207 127 E C 0.830 177.452 176.600 0.036 0.000 1.002 127 E CA -0.142 56.266 56.400 0.013 0.000 0.952 127 E CB 0.742 30.457 29.700 0.025 0.000 1.031 127 E HN 0.519 nan 8.360 nan 0.000 0.476 128 T N -1.385 113.192 114.554 0.039 0.000 2.898 128 T HA 0.087 4.365 4.350 -0.121 0.000 0.301 128 T C 0.635 175.395 174.700 0.099 0.000 1.049 128 T CA -0.584 61.576 62.100 0.100 0.000 1.095 128 T CB 1.206 70.178 68.868 0.175 0.000 0.976 128 T HN -0.216 nan 8.240 nan 0.000 0.539 129 D N 1.101 121.613 120.400 0.186 0.000 2.183 129 D HA -0.036 4.532 4.640 -0.121 0.000 0.203 129 D C 2.293 178.734 176.300 0.234 0.000 0.969 129 D CA 0.884 55.032 54.000 0.246 0.000 0.842 129 D CB -0.300 40.660 40.800 0.266 0.000 0.957 129 D HN 0.580 nan 8.370 nan 0.000 0.484 130 S N 0.658 116.556 115.700 0.330 0.000 2.353 130 S HA -0.206 4.192 4.470 -0.121 0.000 0.222 130 S C 1.876 176.559 174.600 0.138 0.000 1.035 130 S CA 1.164 59.672 58.200 0.514 0.000 1.025 130 S CB -0.196 63.501 63.200 0.829 0.000 0.902 130 S HN 0.374 nan 8.310 nan 0.000 0.440 131 E N 0.968 120.993 120.200 -0.290 0.000 2.106 131 E HA -0.075 4.203 4.350 -0.121 0.000 0.192 131 E C 2.106 178.537 176.600 -0.282 0.000 0.984 131 E CA 0.789 56.776 56.400 -0.688 0.000 0.806 131 E CB -0.211 28.796 29.700 -1.154 0.000 0.750 131 E HN 0.479 nan 8.360 nan 0.000 0.458 132 A N 0.979 123.731 122.820 -0.113 0.000 1.972 132 A HA -0.086 4.161 4.320 -0.121 0.000 0.219 132 A C 2.295 179.914 177.584 0.059 0.000 1.169 132 A CA 1.620 53.645 52.037 -0.020 0.000 0.635 132 A CB -0.519 18.525 19.000 0.073 0.000 0.810 132 A HN 0.393 nan 8.150 nan 0.000 0.446 133 A N -1.291 121.581 122.820 0.086 0.000 1.897 133 A HA 0.044 4.292 4.320 -0.121 0.000 0.215 133 A C 2.088 179.559 177.584 -0.188 0.000 1.181 133 A CA 1.175 53.144 52.037 -0.114 0.000 0.620 133 A CB -0.681 18.137 19.000 -0.302 0.000 0.821 133 A HN 0.640 nan 8.150 nan 0.000 0.443 134 F N 0.348 119.941 119.950 -0.596 0.000 2.095 134 F HA -0.300 4.161 4.527 -0.110 0.000 0.298 134 F C 2.419 177.990 175.800 -0.381 0.000 1.104 134 F CA 1.637 59.144 58.000 -0.821 0.000 1.232 134 F CB -0.156 38.200 39.000 -1.074 0.000 0.987 134 F HN 0.309 nan 8.300 nan 0.000 0.475 135 C N 0.311 119.379 119.300 -0.387 0.000 2.425 135 C HA -0.186 4.201 4.460 -0.121 0.000 0.277 135 C C 2.357 177.237 174.990 -0.183 0.000 1.280 135 C CA 1.518 60.312 59.018 -0.372 0.000 1.744 135 C CB -1.221 26.392 27.740 -0.211 0.000 1.989 135 C HN 0.616 nan 8.230 nan 0.000 0.491 136 D N 0.479 120.826 120.400 -0.090 0.000 2.097 136 D HA -0.132 4.436 4.640 -0.121 0.000 0.197 136 D C 2.026 178.367 176.300 0.069 0.000 0.984 136 D CA 0.859 54.866 54.000 0.013 0.000 0.826 136 D CB -0.302 40.545 40.800 0.079 0.000 0.973 136 D HN 0.444 nan 8.370 nan 0.000 0.460 137 L N -0.165 121.131 121.223 0.121 0.000 2.131 137 L HA -0.088 4.179 4.340 -0.121 0.000 0.210 137 L C 2.097 178.966 176.870 -0.002 0.000 1.092 137 L CA 0.973 55.911 54.840 0.164 0.000 0.759 137 L CB -0.109 42.149 42.059 0.332 0.000 0.903 137 L HN 0.158 nan 8.230 nan 0.000 0.435 138 L N -0.377 120.728 121.223 -0.197 0.000 2.109 138 L HA -0.182 4.086 4.340 -0.121 0.000 0.207 138 L C 2.117 178.904 176.870 -0.138 0.000 1.086 138 L CA 1.641 56.226 54.840 -0.425 0.000 0.760 138 L CB -0.613 40.827 42.059 -1.032 0.000 0.910 138 L HN 0.378 nan 8.230 nan 0.000 0.437 139 N N -0.266 118.442 118.700 0.013 0.000 2.120 139 N HA -0.156 4.512 4.740 -0.121 0.000 0.188 139 N C 1.894 177.400 175.510 -0.006 0.000 1.024 139 N CA 0.884 53.989 53.050 0.092 0.000 0.852 139 N CB -0.006 38.526 38.487 0.075 0.000 1.003 139 N HN 0.247 nan 8.380 nan 0.000 0.424 140 R N 0.434 120.918 120.500 -0.026 0.000 2.081 140 R HA -0.045 4.223 4.340 -0.121 0.000 0.235 140 R C 2.100 178.335 176.300 -0.107 0.000 1.131 140 R CA 0.895 56.955 56.100 -0.067 0.000 0.960 140 R CB -0.369 29.903 30.300 -0.047 0.000 0.856 140 R HN 0.102 nan 8.270 nan 0.000 0.436 141 V N 0.909 120.792 119.914 -0.051 0.000 2.358 141 V HA -0.210 3.837 4.120 -0.121 0.000 0.246 141 V C 2.435 178.531 176.094 0.004 0.000 1.047 141 V CA 1.723 64.043 62.300 0.033 0.000 1.035 141 V CB -0.520 31.341 31.823 0.063 0.000 0.658 141 V HN 0.293 nan 8.190 nan 0.000 0.452 142 R N -0.098 120.377 120.500 -0.041 0.000 2.115 142 R HA -0.134 4.134 4.340 -0.121 0.000 0.230 142 R C 2.468 178.699 176.300 -0.115 0.000 1.111 142 R CA 1.430 57.497 56.100 -0.056 0.000 0.976 142 R CB -0.159 30.110 30.300 -0.050 0.000 0.870 142 R HN 0.391 nan 8.270 nan 0.000 0.445 143 R N -0.313 120.105 120.500 -0.138 0.000 2.057 143 R HA -0.011 4.256 4.340 -0.121 0.000 0.229 143 R C 2.104 178.262 176.300 -0.237 0.000 1.136 143 R CA 1.393 57.395 56.100 -0.163 0.000 0.952 143 R CB -0.212 30.005 30.300 -0.139 0.000 0.848 143 R HN 0.275 nan 8.270 nan 0.000 0.430 144 A N -0.081 122.506 122.820 -0.388 0.000 2.015 144 A HA -0.026 4.222 4.320 -0.121 0.000 0.219 144 A C 0.422 177.486 177.584 -0.868 0.000 1.163 144 A CA 0.796 52.406 52.037 -0.712 0.000 0.646 144 A CB 0.039 18.407 19.000 -1.053 0.000 0.806 144 A HN 0.303 nan 8.150 nan 0.000 0.448 145 F N -1.448 118.478 119.950 -0.040 0.000 2.686 145 F HA 0.332 4.786 4.527 -0.121 0.000 0.365 145 F C -2.053 173.723 175.800 -0.041 0.000 1.196 145 F CA -1.759 56.225 58.000 -0.026 0.000 1.198 145 F CB 1.498 40.499 39.000 0.001 0.000 1.454 145 F HN -0.010 nan 8.300 nan 0.000 0.539 146 P HA -0.119 nan 4.420 nan 0.000 0.218 146 P C 0.106 177.417 177.300 0.020 0.000 1.148 146 P CA 1.471 64.566 63.100 -0.009 0.000 0.822 146 P CB 0.338 32.017 31.700 -0.035 0.000 0.784 147 E N -1.092 119.150 120.200 0.069 0.000 2.244 147 E HA 0.364 4.641 4.350 -0.121 0.000 0.266 147 E C -2.403 174.250 176.600 0.088 0.000 0.914 147 E CA -2.794 53.642 56.400 0.060 0.000 0.794 147 E CB 0.002 29.728 29.700 0.044 0.000 1.210 147 E HN -0.086 nan 8.360 nan 0.000 0.414 148 P HA -0.020 nan 4.420 nan 0.000 0.261 148 P C -0.792 176.537 177.300 0.048 0.000 1.173 148 P CA 0.305 63.456 63.100 0.085 0.000 0.760 148 P CB 0.466 32.217 31.700 0.084 0.000 0.783 149 V N 5.708 125.625 119.914 0.005 0.000 2.925 149 V HA 0.440 4.487 4.120 -0.121 0.000 0.311 149 V C -2.299 173.748 176.094 -0.079 0.000 1.104 149 V CA -2.254 59.993 62.300 -0.089 0.000 0.954 149 V CB 2.262 33.907 31.823 -0.296 0.000 1.022 149 V HN 0.441 nan 8.190 nan 0.000 0.427 150 P HA 0.088 nan 4.420 nan 0.000 0.265 150 P C 0.972 178.221 177.300 -0.085 0.000 1.187 150 P CA -0.031 63.060 63.100 -0.015 0.000 0.766 150 P CB 0.567 32.254 31.700 -0.021 0.000 0.820 151 V N 2.168 122.065 119.914 -0.028 0.000 2.277 151 V HA -0.324 3.724 4.120 -0.121 0.000 0.253 151 V C 1.870 177.821 176.094 -0.239 0.000 1.067 151 V CA 2.091 64.267 62.300 -0.206 0.000 1.047 151 V CB -1.333 30.363 31.823 -0.212 0.000 0.649 151 V HN 0.525 nan 8.190 nan 0.000 0.447 152 E N 0.334 120.455 120.200 -0.132 0.000 2.160 152 E HA -0.144 4.134 4.350 -0.121 0.000 0.195 152 E C 2.052 178.569 176.600 -0.138 0.000 0.991 152 E CA 1.431 57.767 56.400 -0.108 0.000 0.810 152 E CB -0.524 29.146 29.700 -0.051 0.000 0.742 152 E HN 0.548 nan 8.360 nan 0.000 0.466 153 V N 0.554 120.354 119.914 -0.190 0.000 2.407 153 V HA -0.159 3.889 4.120 -0.121 0.000 0.245 153 V C 2.071 177.946 176.094 -0.365 0.000 1.041 153 V CA 1.514 63.675 62.300 -0.232 0.000 1.040 153 V CB -0.500 31.153 31.823 -0.283 0.000 0.671 153 V HN 0.333 nan 8.190 nan 0.000 0.455 154 L N -1.797 119.099 121.223 -0.546 0.000 2.554 154 L HA 0.150 4.417 4.340 -0.121 0.000 0.226 154 L C 1.995 178.747 176.870 -0.196 0.000 1.137 154 L CA 1.240 55.806 54.840 -0.457 0.000 0.863 154 L CB -0.709 41.101 42.059 -0.415 0.000 0.985 154 L HN 0.121 nan 8.230 nan 0.000 0.451 155 L N 0.110 121.166 121.223 -0.279 0.000 2.012 155 L HA -0.100 4.168 4.340 -0.121 0.000 0.210 155 L C 0.046 176.712 176.870 -0.340 0.000 1.073 155 L CA 1.730 56.352 54.840 -0.363 0.000 0.748 155 L CB -1.261 40.615 42.059 -0.305 0.000 0.891 155 L HN 0.321 nan 8.230 nan 0.000 0.431 156 P HA -0.201 nan 4.420 nan 0.000 0.215 156 P C 1.815 179.035 177.300 -0.133 0.000 1.153 156 P CA 1.255 64.264 63.100 -0.152 0.000 0.853 156 P CB 0.012 31.685 31.700 -0.045 0.000 0.788 157 V N -0.772 119.118 119.914 -0.041 0.000 2.515 157 V HA -0.184 3.863 4.120 -0.121 0.000 0.250 157 V C 1.991 178.013 176.094 -0.120 0.000 1.058 157 V CA 1.546 63.820 62.300 -0.043 0.000 1.064 157 V CB -1.020 30.845 31.823 0.069 0.000 0.675 157 V HN 0.004 nan 8.190 nan 0.000 0.461 158 L N -0.622 120.478 121.223 -0.205 0.000 2.056 158 L HA -0.114 4.154 4.340 -0.121 0.000 0.207 158 L C 2.379 179.062 176.870 -0.311 0.000 1.078 158 L CA 1.845 56.488 54.840 -0.328 0.000 0.749 158 L CB -0.416 41.173 42.059 -0.782 0.000 0.901 158 L HN 0.292 nan 8.230 nan 0.000 0.433 159 I N -1.017 119.355 120.570 -0.329 0.000 2.252 159 I HA -0.231 3.867 4.170 -0.121 0.000 0.245 159 I C 2.632 178.628 176.117 -0.202 0.000 1.102 159 I CA 0.850 62.018 61.300 -0.220 0.000 1.385 159 I CB -0.267 37.499 38.000 -0.391 0.000 1.064 159 I HN 0.127 nan 8.210 nan 0.000 0.414 160 S N 0.905 116.480 115.700 -0.208 0.000 2.353 160 S HA -0.218 4.180 4.470 -0.121 0.000 0.222 160 S C 2.324 176.718 174.600 -0.342 0.000 1.035 160 S CA 1.549 59.626 58.200 -0.206 0.000 1.025 160 S CB -0.487 62.615 63.200 -0.163 0.000 0.902 160 S HN 0.541 nan 8.310 nan 0.000 0.440 161 A N 0.619 123.193 122.820 -0.410 0.000 1.873 161 A HA -0.207 4.041 4.320 -0.121 0.000 0.218 161 A C 2.472 179.312 177.584 -1.239 0.000 1.193 161 A CA 1.854 53.438 52.037 -0.755 0.000 0.629 161 A CB -1.439 17.294 19.000 -0.445 0.000 0.826 161 A HN 0.623 nan 8.150 nan 0.000 0.447 162 C N -0.754 118.053 119.300 -0.822 0.000 2.413 162 C HA -0.117 4.270 4.460 -0.121 0.000 0.276 162 C C 2.471 176.942 174.990 -0.864 0.000 1.248 162 C CA 1.129 59.541 59.018 -1.010 0.000 1.742 162 C CB -1.271 25.731 27.740 -1.230 0.000 2.017 162 C HN 0.604 nan 8.230 nan 0.000 0.481 163 D N 0.195 120.274 120.400 -0.535 0.000 2.123 163 D HA -0.127 4.441 4.640 -0.121 0.000 0.196 163 D C 2.208 178.387 176.300 -0.202 0.000 0.992 163 D CA 1.245 55.131 54.000 -0.190 0.000 0.833 163 D CB -0.347 40.413 40.800 -0.067 0.000 0.954 163 D HN 0.616 nan 8.370 nan 0.000 0.455 164 E N -0.477 119.510 120.200 -0.355 0.000 2.072 164 E HA -0.171 4.107 4.350 -0.121 0.000 0.191 164 E C 2.152 178.661 176.600 -0.151 0.000 0.985 164 E CA 0.685 56.934 56.400 -0.251 0.000 0.801 164 E CB -0.086 29.428 29.700 -0.310 0.000 0.750 164 E HN 0.400 nan 8.360 nan 0.000 0.452 165 Y N 0.946 121.068 120.300 -0.296 0.000 2.293 165 Y HA -0.139 4.336 4.550 -0.125 0.000 0.291 165 Y C 2.282 178.055 175.900 -0.210 0.000 1.137 165 Y CA 0.998 58.849 58.100 -0.416 0.000 1.202 165 Y CB -0.675 37.178 38.460 -1.012 0.000 0.990 165 Y HN 0.094 nan 8.280 nan 0.000 0.537 166 R N 0.824 121.327 120.500 0.004 0.000 2.276 166 R HA -0.042 4.226 4.340 -0.121 0.000 0.203 166 R C 1.419 177.805 176.300 0.144 0.000 1.017 166 R CA 0.931 57.136 56.100 0.174 0.000 1.010 166 R CB -0.334 30.147 30.300 0.302 0.000 0.900 166 R HN 0.200 nan 8.270 nan 0.000 0.469 167 K N 0.766 121.222 120.400 0.094 0.000 2.366 167 K HA 0.033 4.281 4.320 -0.121 0.000 0.198 167 K C 1.024 177.688 176.600 0.107 0.000 1.044 167 K CA 0.860 57.203 56.287 0.093 0.000 0.973 167 K CB 0.295 32.835 32.500 0.067 0.000 0.767 167 K HN 0.169 nan 8.250 nan 0.000 0.475 168 K N -0.346 120.126 120.400 0.120 0.000 2.387 168 K HA 0.155 4.403 4.320 -0.121 0.000 0.203 168 K C 0.175 176.853 176.600 0.130 0.000 1.030 168 K CA -0.158 56.208 56.287 0.131 0.000 1.099 168 K CB 1.597 34.198 32.500 0.169 0.000 0.863 168 K HN 0.184 nan 8.250 nan 0.000 0.529 169 G N -0.043 108.846 108.800 0.148 0.000 2.351 169 G HA2 0.019 3.906 3.960 -0.121 0.000 0.279 169 G HA3 0.019 3.906 3.960 -0.121 0.000 0.279 169 G C -1.650 173.386 174.900 0.227 0.000 1.297 169 G CA -0.970 44.232 45.100 0.170 0.000 0.886 169 G HN -0.148 nan 8.290 nan 0.000 0.493 170 V N 0.610 120.672 119.914 0.246 0.000 2.461 170 V HA 0.574 4.622 4.120 -0.121 0.000 0.275 170 V C -0.644 175.729 176.094 0.465 0.000 1.047 170 V CA 0.110 62.582 62.300 0.287 0.000 0.955 170 V CB 1.099 33.034 31.823 0.187 0.000 0.988 170 V HN 0.670 nan 8.190 nan 0.000 0.471 171 F N 5.477 125.625 119.950 0.330 0.000 2.660 171 F HA 0.477 4.935 4.527 -0.114 0.000 0.352 171 F C 0.223 176.307 175.800 0.472 0.000 1.257 171 F CA -0.623 57.616 58.000 0.397 0.000 1.200 171 F CB 0.565 39.701 39.000 0.228 0.000 1.473 171 F HN 0.451 nan 8.300 nan 0.000 0.561 172 N N 3.674 122.490 118.700 0.193 0.000 2.422 172 N HA 0.679 5.347 4.740 -0.121 0.000 0.266 172 N C -0.673 174.785 175.510 -0.085 0.000 1.007 172 N CA -0.012 53.108 53.050 0.118 0.000 0.941 172 N CB 1.863 40.368 38.487 0.030 0.000 1.115 172 N HN 0.508 nan 8.380 nan 0.000 0.492 173 A N 2.382 125.187 122.820 -0.025 0.000 2.556 173 A HA 0.773 5.021 4.320 -0.121 0.000 0.294 173 A C -1.222 176.363 177.584 0.000 0.000 1.091 173 A CA -0.644 51.285 52.037 -0.181 0.000 0.704 173 A CB 1.387 20.182 19.000 -0.341 0.000 1.300 173 A HN 0.525 nan 8.150 nan 0.000 0.406 174 L N 1.527 122.694 121.223 -0.093 0.000 2.381 174 L HA 0.634 4.901 4.340 -0.121 0.000 0.274 174 L C -1.060 175.889 176.870 0.132 0.000 0.988 174 L CA -0.243 54.634 54.840 0.062 0.000 0.824 174 L CB 1.674 43.737 42.059 0.005 0.000 1.263 174 L HN 0.620 nan 8.230 nan 0.000 0.410 175 I N 1.465 122.262 120.570 0.380 0.000 2.785 175 I HA 0.677 4.774 4.170 -0.121 0.000 0.302 175 I C -0.335 175.973 176.117 0.320 0.000 1.069 175 I CA -0.568 61.008 61.300 0.459 0.000 1.045 175 I CB 2.357 40.803 38.000 0.743 0.000 1.236 175 I HN 0.544 nan 8.210 nan 0.000 0.429 176 S N 1.702 117.386 115.700 -0.027 0.000 2.543 176 S HA 0.253 4.651 4.470 -0.121 0.000 0.274 176 S C -0.998 172.988 174.600 -1.023 0.000 1.149 176 S CA -0.623 57.213 58.200 -0.608 0.000 0.866 176 S CB 1.523 64.560 63.200 -0.273 0.000 1.111 176 S HN 0.828 nan 8.310 nan 0.000 0.457 177 D N 1.562 120.883 120.400 -1.799 0.000 2.431 177 D HA 0.317 4.885 4.640 -0.121 0.000 0.213 177 D C 1.213 176.920 176.300 -0.989 0.000 1.130 177 D CA 0.806 54.013 54.000 -1.322 0.000 0.834 177 D CB 0.242 40.194 40.800 -1.412 0.000 0.985 177 D HN 1.175 nan 8.370 nan 0.000 0.504 178 G N 0.583 108.553 108.800 -1.384 0.000 2.313 178 G HA2 -0.272 3.616 3.960 -0.121 0.000 0.215 178 G HA3 -0.272 3.616 3.960 -0.121 0.000 0.215 178 G C 0.780 175.046 174.900 -1.056 0.000 1.023 178 G CA 0.324 44.424 45.100 -1.667 0.000 0.626 178 G HN 0.325 nan 8.290 nan 0.000 0.503 179 D N -0.015 119.741 120.400 -1.073 0.000 2.394 179 D HA 0.175 4.743 4.640 -0.121 0.000 0.237 179 D C 1.588 177.200 176.300 -1.146 0.000 1.028 179 D CA 1.037 54.367 54.000 -1.115 0.000 0.937 179 D CB -0.235 39.788 40.800 -1.296 0.000 1.072 179 D HN 0.673 nan 8.370 nan 0.000 0.457 180 W N 0.680 121.469 121.300 -0.852 0.000 2.415 180 W HA 0.611 5.186 4.660 -0.141 0.000 0.355 180 W C -0.738 175.676 176.519 -0.176 0.000 1.161 180 W CA -0.958 56.132 57.345 -0.426 0.000 1.315 180 W CB 0.787 30.123 29.460 -0.208 0.000 1.261 180 W HN -0.172 nan 8.180 nan 0.000 0.636 181 L N 3.227 124.719 121.223 0.449 0.000 2.372 181 L HA 0.447 4.714 4.340 -0.121 0.000 0.273 181 L C -1.554 175.714 176.870 0.664 0.000 0.989 181 L CA -1.773 53.321 54.840 0.425 0.000 0.841 181 L CB 0.727 42.931 42.059 0.241 0.000 1.225 181 L HN 0.421 nan 8.230 nan 0.000 0.414 182 F N 4.427 124.717 119.950 0.565 0.000 2.410 182 F HA 0.646 5.117 4.527 -0.093 0.000 0.348 182 F C 0.380 176.433 175.800 0.422 0.000 1.106 182 F CA 0.022 58.296 58.000 0.456 0.000 1.163 182 F CB 1.198 40.432 39.000 0.391 0.000 1.129 182 F HN 0.679 nan 8.300 nan 0.000 0.516 183 T N 3.323 117.706 114.554 -0.286 0.000 2.887 183 T HA 0.598 4.876 4.350 -0.121 0.000 0.288 183 T C -1.340 173.142 174.700 -0.363 0.000 1.021 183 T CA -0.676 61.334 62.100 -0.150 0.000 1.000 183 T CB 1.776 70.704 68.868 0.099 0.000 1.034 183 T HN 0.545 nan 8.240 nan 0.000 0.467 184 F N 1.398 121.257 119.950 -0.152 0.000 2.573 184 F HA 0.609 5.063 4.527 -0.123 0.000 0.316 184 F C -0.804 175.074 175.800 0.131 0.000 1.148 184 F CA -1.040 56.987 58.000 0.045 0.000 0.940 184 F CB 1.515 40.681 39.000 0.275 0.000 1.214 184 F HN 1.051 nan 8.300 nan 0.000 0.448 185 C N 4.264 123.277 119.300 -0.479 0.000 2.382 185 C HA 0.766 5.154 4.460 -0.121 0.000 0.327 185 C C 0.499 175.380 174.990 -0.181 0.000 1.250 185 C CA 0.064 58.965 59.018 -0.196 0.000 1.707 185 C CB 1.016 28.670 27.740 -0.144 0.000 2.272 185 C HN 1.009 nan 8.230 nan 0.000 0.506 186 S N 1.418 117.182 115.700 0.107 0.000 3.186 186 S HA 0.075 4.472 4.470 -0.121 0.000 0.253 186 S C 1.561 176.235 174.600 0.122 0.000 1.071 186 S CA 0.675 58.998 58.200 0.205 0.000 0.796 186 S CB 0.113 63.545 63.200 0.387 0.000 0.818 186 S HN 0.824 nan 8.310 nan 0.000 0.498 187 S N 1.258 117.021 115.700 0.105 0.000 2.432 187 S HA 0.293 4.691 4.470 -0.121 0.000 0.203 187 S C -0.274 174.344 174.600 0.030 0.000 0.987 187 S CA 0.207 58.447 58.200 0.066 0.000 0.908 187 S CB -0.018 63.220 63.200 0.063 0.000 0.883 187 S HN 0.522 nan 8.310 nan 0.000 0.577 188 K N 0.067 120.478 120.400 0.019 0.000 2.569 188 K HA 0.643 4.890 4.320 -0.121 0.000 0.259 188 K C -2.044 174.557 176.600 0.001 0.000 0.932 188 K CA -0.864 55.423 56.287 -0.001 0.000 0.833 188 K CB 1.252 33.742 32.500 -0.017 0.000 1.340 188 K HN 0.292 nan 8.250 nan 0.000 0.429 189 L N 1.032 122.262 121.223 0.012 0.000 2.612 189 L HA 0.802 5.070 4.340 -0.121 0.000 0.256 189 L C -1.937 174.985 176.870 0.087 0.000 0.949 189 L CA -0.086 54.782 54.840 0.047 0.000 0.867 189 L CB 2.354 44.452 42.059 0.065 0.000 1.417 189 L HN 1.099 nan 8.230 nan 0.000 0.414 190 A N 2.156 125.066 122.820 0.151 0.000 2.566 190 A HA 0.934 5.182 4.320 -0.121 0.000 0.292 190 A C -2.030 175.827 177.584 0.455 0.000 1.112 190 A CA -0.277 51.893 52.037 0.223 0.000 0.707 190 A CB 1.686 20.768 19.000 0.136 0.000 1.302 190 A HN 1.169 nan 8.150 nan 0.000 0.409 191 Y N -1.743 118.765 120.300 0.347 0.000 2.638 191 Y HA 0.834 5.268 4.550 -0.193 0.000 0.335 191 Y C -1.227 174.487 175.900 -0.310 0.000 1.155 191 Y CA -1.475 56.651 58.100 0.043 0.000 1.046 191 Y CB 1.428 39.901 38.460 0.021 0.000 1.303 191 Y HN 0.838 nan 8.280 nan 0.000 0.460 192 I N 1.987 122.270 120.570 -0.477 0.000 2.627 192 I HA 0.402 4.500 4.170 -0.121 0.000 0.288 192 I C -1.525 174.308 176.117 -0.473 0.000 1.202 192 I CA -0.286 60.606 61.300 -0.680 0.000 1.050 192 I CB 1.979 39.069 38.000 -1.516 0.000 1.264 192 I HN 0.886 nan 8.210 nan 0.000 0.429 193 T N 7.007 121.423 114.554 -0.230 0.000 2.799 193 T HA 0.496 4.774 4.350 -0.121 0.000 0.286 193 T C -0.254 174.298 174.700 -0.248 0.000 0.973 193 T CA -0.466 61.508 62.100 -0.211 0.000 1.035 193 T CB 0.824 69.690 68.868 -0.003 0.000 0.932 193 T HN 0.487 nan 8.240 nan 0.000 0.469 194 R N 2.302 122.603 120.500 -0.332 0.000 2.387 194 R HA 0.543 4.811 4.340 -0.121 0.000 0.314 194 R C -0.190 176.056 176.300 -0.090 0.000 0.958 194 R CA -0.753 55.139 56.100 -0.347 0.000 0.846 194 R CB 1.702 31.533 30.300 -0.783 0.000 1.147 194 R HN 0.473 nan 8.270 nan 0.000 0.447 195 R N 1.260 121.838 120.500 0.130 0.000 2.589 195 R HA 0.466 4.734 4.340 -0.121 0.000 0.293 195 R C -0.512 176.006 176.300 0.364 0.000 0.963 195 R CA -0.770 55.478 56.100 0.247 0.000 0.905 195 R CB 1.990 32.356 30.300 0.110 0.000 1.144 195 R HN 0.601 nan 8.270 nan 0.000 0.459 196 A N 4.286 127.220 122.820 0.191 0.000 2.511 196 A HA 0.254 4.501 4.320 -0.121 0.000 0.242 196 A C -1.803 175.750 177.584 -0.051 0.000 1.069 196 A CA -0.870 51.089 52.037 -0.131 0.000 0.763 196 A CB -0.349 18.514 19.000 -0.227 0.000 1.001 196 A HN 0.513 nan 8.150 nan 0.000 0.498 197 P HA 0.614 nan 4.420 nan 0.000 0.284 197 P C -1.237 176.022 177.300 -0.069 0.000 1.253 197 P CA -0.045 62.943 63.100 -0.187 0.000 0.800 197 P CB 0.862 32.492 31.700 -0.118 0.000 0.961 198 F N -0.962 118.978 119.950 -0.017 0.000 2.619 198 F HA 0.732 5.198 4.527 -0.101 0.000 0.308 198 F C -0.228 175.567 175.800 -0.009 0.000 1.097 198 F CA -1.334 56.652 58.000 -0.025 0.000 0.953 198 F CB 0.821 39.792 39.000 -0.049 0.000 1.287 198 F HN 0.417 nan 8.300 nan 0.000 0.446 199 G N 0.839 109.794 108.800 0.258 0.000 2.502 199 G HA2 0.653 4.541 3.960 -0.121 0.000 0.305 199 G HA3 0.653 4.541 3.960 -0.121 0.000 0.305 199 G C -2.854 172.184 174.900 0.230 0.000 1.190 199 G CA -2.007 43.200 45.100 0.179 0.000 0.933 199 G HN 0.631 nan 8.290 nan 0.000 0.503 200 P HA 0.298 nan 4.420 nan 0.000 0.266 200 P C -0.537 176.843 177.300 0.133 0.000 1.195 200 P CA 0.183 63.398 63.100 0.191 0.000 0.768 200 P CB 1.139 32.926 31.700 0.146 0.000 0.838 201 A N 3.408 126.315 122.820 0.145 0.000 2.401 201 A HA 0.654 4.902 4.320 -0.121 0.000 0.310 201 A C -0.314 177.352 177.584 0.137 0.000 1.075 201 A CA -0.902 51.191 52.037 0.093 0.000 0.746 201 A CB 1.454 20.450 19.000 -0.006 0.000 1.277 201 A HN 0.602 nan 8.150 nan 0.000 0.425 202 R N 3.025 123.574 120.500 0.082 0.000 2.371 202 R HA 0.568 4.835 4.340 -0.121 0.000 0.312 202 R C -1.596 174.731 176.300 0.046 0.000 0.980 202 R CA -0.429 55.700 56.100 0.048 0.000 0.867 202 R CB 0.408 30.712 30.300 0.007 0.000 1.163 202 R HN 0.704 nan 8.270 nan 0.000 0.492 203 L N 4.801 126.064 121.223 0.066 0.000 2.350 203 L HA 0.443 4.711 4.340 -0.121 0.000 0.275 203 L C -0.134 176.720 176.870 -0.027 0.000 1.099 203 L CA -0.449 54.424 54.840 0.056 0.000 0.808 203 L CB 1.158 43.293 42.059 0.126 0.000 1.149 203 L HN 0.663 nan 8.230 nan 0.000 0.442 204 K N 0.499 120.878 120.400 -0.036 0.000 2.498 204 K HA 0.452 4.700 4.320 -0.121 0.000 0.254 204 K C -1.173 175.387 176.600 -0.067 0.000 0.933 204 K CA -0.817 55.430 56.287 -0.067 0.000 0.806 204 K CB 2.651 35.114 32.500 -0.061 0.000 1.301 204 K HN 0.335 nan 8.250 nan 0.000 0.432 205 D N 1.539 121.893 120.400 -0.076 0.000 2.390 205 D HA 0.409 4.977 4.640 -0.121 0.000 0.279 205 D C 0.697 176.965 176.300 -0.053 0.000 1.193 205 D CA 0.230 54.193 54.000 -0.062 0.000 1.112 205 D CB 1.238 42.003 40.800 -0.058 0.000 1.182 205 D HN 0.568 nan 8.370 nan 0.000 0.569 206 A N -0.776 122.022 122.820 -0.038 0.000 2.035 206 A HA 0.143 4.390 4.320 -0.121 0.000 0.208 206 A C 0.609 178.179 177.584 -0.024 0.000 1.206 206 A CA 0.500 52.521 52.037 -0.027 0.000 0.773 206 A CB 0.308 19.299 19.000 -0.015 0.000 0.878 206 A HN 0.419 nan 8.150 nan 0.000 0.469 207 D N -0.592 119.795 120.400 -0.021 0.000 2.804 207 D HA 0.410 4.978 4.640 -0.121 0.000 0.308 207 D C -0.940 175.332 176.300 -0.046 0.000 1.371 207 D CA 0.148 54.143 54.000 -0.008 0.000 0.823 207 D CB 1.095 41.912 40.800 0.028 0.000 1.126 207 D HN 0.288 nan 8.370 nan 0.000 0.467 208 L N -0.580 120.574 121.223 -0.115 0.000 2.671 208 L HA 0.559 4.826 4.340 -0.121 0.000 0.259 208 L C -1.711 175.034 176.870 -0.208 0.000 1.021 208 L CA 0.004 54.690 54.840 -0.257 0.000 0.871 208 L CB 2.485 44.343 42.059 -0.334 0.000 1.472 208 L HN -0.182 nan 8.230 nan 0.000 0.410 209 T N 1.967 116.360 114.554 -0.269 0.000 3.172 209 T HA 0.533 4.811 4.350 -0.121 0.000 0.320 209 T C -1.830 172.675 174.700 -0.324 0.000 1.085 209 T CA -0.290 61.678 62.100 -0.220 0.000 1.052 209 T CB 1.653 70.422 68.868 -0.163 0.000 1.107 209 T HN 0.764 nan 8.240 nan 0.000 0.458 210 V N 3.592 123.299 119.914 -0.345 0.000 2.376 210 V HA 0.526 4.574 4.120 -0.121 0.000 0.287 210 V C -0.968 174.852 176.094 -0.457 0.000 1.015 210 V CA -0.512 61.424 62.300 -0.606 0.000 0.834 210 V CB 1.142 32.472 31.823 -0.821 0.000 1.001 210 V HN 0.865 nan 8.190 nan 0.000 0.428 211 D N 6.012 126.110 120.400 -0.502 0.000 2.175 211 D HA 0.439 5.006 4.640 -0.121 0.000 0.248 211 D C -0.969 174.995 176.300 -0.560 0.000 1.047 211 D CA 0.196 54.005 54.000 -0.318 0.000 0.883 211 D CB 2.020 42.727 40.800 -0.156 0.000 1.180 211 D HN 0.485 nan 8.370 nan 0.000 0.438 212 F N 0.156 120.011 119.950 -0.159 0.000 2.546 212 F HA 0.312 4.766 4.527 -0.122 0.000 0.320 212 F C 0.865 176.690 175.800 0.043 0.000 1.076 212 F CA -0.673 57.219 58.000 -0.179 0.000 0.928 212 F CB 1.667 40.562 39.000 -0.174 0.000 1.189 212 F HN 0.287 nan 8.300 nan 0.000 0.465 213 H N -0.069 119.117 119.070 0.194 0.000 2.669 213 H HA 0.754 5.241 4.556 -0.115 0.000 0.318 213 H C -0.148 175.332 175.328 0.254 0.000 1.429 213 H CA -1.247 54.892 56.048 0.152 0.000 1.460 213 H CB 0.975 30.786 29.762 0.082 0.000 1.784 213 H HN 0.740 nan 8.280 nan 0.000 0.750 214 A N 0.799 123.798 122.820 0.299 0.000 2.262 214 A HA 0.066 4.313 4.320 -0.121 0.000 0.273 214 A C 0.221 177.824 177.584 0.033 0.000 1.202 214 A CA -0.622 51.512 52.037 0.161 0.000 0.811 214 A CB 0.005 19.020 19.000 0.026 0.000 1.159 214 A HN 0.780 nan 8.150 nan 0.000 0.505 215 E N -0.318 119.637 120.200 -0.408 0.000 2.398 215 E HA 0.091 4.368 4.350 -0.121 0.000 0.263 215 E C 0.033 176.536 176.600 -0.162 0.000 1.046 215 E CA 0.503 56.597 56.400 -0.509 0.000 0.908 215 E CB 0.399 29.629 29.700 -0.784 0.000 0.963 215 E HN 0.463 nan 8.360 nan 0.000 0.431 216 T N 1.604 116.117 114.554 -0.069 0.000 2.852 216 T HA 0.003 4.281 4.350 -0.121 0.000 0.256 216 T C 0.802 175.480 174.700 -0.036 0.000 1.038 216 T CA 1.607 63.700 62.100 -0.012 0.000 1.141 216 T CB -0.045 68.845 68.868 0.037 0.000 0.869 216 T HN 0.804 nan 8.240 nan 0.000 0.439 217 T N -0.715 113.808 114.554 -0.053 0.000 2.864 217 T HA 0.437 4.714 4.350 -0.121 0.000 0.289 217 T C -2.544 172.105 174.700 -0.086 0.000 1.082 217 T CA -1.830 60.241 62.100 -0.047 0.000 1.009 217 T CB 2.131 70.991 68.868 -0.012 0.000 1.234 217 T HN -0.193 nan 8.240 nan 0.000 0.526 218 P HA 0.221 nan 4.420 nan 0.000 0.245 218 P C -0.125 177.145 177.300 -0.050 0.000 1.212 218 P CA 0.370 63.424 63.100 -0.076 0.000 0.774 218 P CB 0.127 31.796 31.700 -0.052 0.000 0.999 219 D N -0.283 120.101 120.400 -0.026 0.000 2.440 219 D HA 0.088 4.656 4.640 -0.121 0.000 0.216 219 D C -0.126 176.195 176.300 0.035 0.000 1.150 219 D CA -0.079 53.925 54.000 0.007 0.000 0.832 219 D CB 0.235 41.044 40.800 0.016 0.000 0.992 219 D HN 0.101 nan 8.370 nan 0.000 0.502 220 D N 0.555 120.971 120.400 0.026 0.000 2.414 220 D HA 0.151 4.718 4.640 -0.121 0.000 0.242 220 D C 0.062 176.487 176.300 0.208 0.000 1.129 220 D CA 0.359 54.426 54.000 0.112 0.000 0.885 220 D CB 1.677 42.535 40.800 0.097 0.000 1.198 220 D HN -0.206 nan 8.370 nan 0.000 0.437 221 V N 2.206 122.237 119.914 0.195 0.000 2.577 221 V HA 0.320 4.368 4.120 -0.121 0.000 0.294 221 V C -0.722 175.410 176.094 0.064 0.000 1.052 221 V CA -0.867 61.516 62.300 0.138 0.000 0.891 221 V CB 1.960 33.846 31.823 0.106 0.000 1.017 221 V HN 0.368 nan 8.190 nan 0.000 0.436 222 V N 3.150 123.026 119.914 -0.063 0.000 2.525 222 V HA 0.759 4.807 4.120 -0.121 0.000 0.299 222 V C -0.323 175.560 176.094 -0.352 0.000 1.034 222 V CA 0.205 62.392 62.300 -0.188 0.000 0.863 222 V CB 2.157 33.859 31.823 -0.201 0.000 0.999 222 V HN 0.805 nan 8.190 nan 0.000 0.423 223 T N 6.215 120.544 114.554 -0.374 0.000 2.771 223 T HA 0.648 4.925 4.350 -0.121 0.000 0.281 223 T C -0.376 174.001 174.700 -0.539 0.000 0.982 223 T CA -0.288 61.477 62.100 -0.558 0.000 0.978 223 T CB 1.448 69.759 68.868 -0.929 0.000 0.930 223 T HN 0.709 nan 8.240 nan 0.000 0.447 224 V N 4.985 124.586 119.914 -0.522 0.000 2.459 224 V HA 0.546 4.594 4.120 -0.121 0.000 0.295 224 V C -0.255 175.708 176.094 -0.219 0.000 1.029 224 V CA -0.805 61.284 62.300 -0.351 0.000 0.874 224 V CB 1.458 33.050 31.823 -0.385 0.000 0.985 224 V HN 0.766 nan 8.190 nan 0.000 0.438 225 I N 3.857 124.379 120.570 -0.080 0.000 2.433 225 I HA 0.846 4.943 4.170 -0.121 0.000 0.292 225 I C 0.134 176.336 176.117 0.142 0.000 1.001 225 I CA -0.262 61.076 61.300 0.062 0.000 1.119 225 I CB 1.883 39.871 38.000 -0.020 0.000 1.289 225 I HN 0.732 nan 8.210 nan 0.000 0.438 226 A N 3.462 126.411 122.820 0.216 0.000 2.566 226 A HA 0.572 4.819 4.320 -0.121 0.000 0.292 226 A C 0.488 178.095 177.584 0.039 0.000 1.112 226 A CA -0.434 51.670 52.037 0.112 0.000 0.707 226 A CB 1.374 20.439 19.000 0.109 0.000 1.302 226 A HN 0.637 nan 8.150 nan 0.000 0.409 227 T N 0.717 115.256 114.554 -0.025 0.000 2.803 227 T HA -0.019 4.258 4.350 -0.121 0.000 0.269 227 T C 0.408 175.063 174.700 -0.076 0.000 1.052 227 T CA 2.109 64.180 62.100 -0.049 0.000 1.136 227 T CB -0.381 68.445 68.868 -0.069 0.000 0.864 227 T HN 0.800 nan 8.240 nan 0.000 0.467 228 E N -0.291 119.823 120.200 -0.142 0.000 2.380 228 E HA 0.365 4.643 4.350 -0.121 0.000 0.281 228 E C -3.431 172.859 176.600 -0.516 0.000 0.999 228 E CA -2.519 53.729 56.400 -0.254 0.000 0.800 228 E CB 0.954 30.534 29.700 -0.200 0.000 1.228 228 E HN -0.183 nan 8.360 nan 0.000 0.436 229 P HA -0.081 nan 4.420 nan 0.000 0.259 229 P C -0.059 176.646 177.300 -0.990 0.000 1.155 229 P CA 0.586 62.624 63.100 -1.770 0.000 0.759 229 P CB 0.367 31.207 31.700 -1.433 0.000 0.753 230 L N 1.369 122.113 121.223 -0.800 0.000 2.513 230 L HA 0.102 4.369 4.340 -0.121 0.000 0.222 230 L C 0.890 177.697 176.870 -0.106 0.000 1.096 230 L CA 0.759 55.450 54.840 -0.249 0.000 0.857 230 L CB 0.020 42.057 42.059 -0.036 0.000 1.026 230 L HN 0.334 nan 8.230 nan 0.000 0.469 231 T N -1.090 113.445 114.554 -0.032 0.000 2.888 231 T HA 0.136 4.413 4.350 -0.121 0.000 0.284 231 T C -0.721 173.986 174.700 0.011 0.000 1.017 231 T CA -0.565 61.602 62.100 0.111 0.000 1.022 231 T CB 2.035 71.108 68.868 0.342 0.000 1.013 231 T HN -0.096 nan 8.240 nan 0.000 0.465 232 D N 2.443 122.852 120.400 0.014 0.000 2.402 232 D HA -0.029 4.539 4.640 -0.121 0.000 0.268 232 D C -0.054 176.281 176.300 0.057 0.000 1.294 232 D CA 0.147 54.142 54.000 -0.009 0.000 0.945 232 D CB -0.437 40.362 40.800 -0.002 0.000 1.112 232 D HN 0.375 nan 8.370 nan 0.000 0.517 233 N N 3.409 122.121 118.700 0.021 0.000 1.548 233 N HA -0.200 4.468 4.740 -0.121 0.000 0.363 233 N C 0.322 175.933 175.510 0.169 0.000 1.241 233 N CA 1.037 54.166 53.050 0.132 0.000 0.777 233 N CB 0.418 38.920 38.487 0.025 0.000 0.997 233 N HN 0.599 nan 8.380 nan 0.000 0.526 234 E N 2.046 122.396 120.200 0.250 0.000 3.034 234 E HA 0.143 4.421 4.350 -0.121 0.000 0.237 234 E C -0.125 176.496 176.600 0.034 0.000 1.117 234 E CA -0.394 56.057 56.400 0.086 0.000 0.969 234 E CB 0.110 29.824 29.700 0.023 0.000 2.998 234 E HN 0.362 nan 8.360 nan 0.000 0.581 235 N N -0.255 118.410 118.700 -0.058 0.000 2.273 235 N HA 0.133 4.800 4.740 -0.121 0.000 0.231 235 N C -1.366 174.062 175.510 -0.137 0.000 1.134 235 N CA -0.269 52.723 53.050 -0.096 0.000 0.856 235 N CB 0.212 38.620 38.487 -0.132 0.000 1.068 235 N HN 0.153 nan 8.380 nan 0.000 0.510 236 W N 1.481 122.699 121.300 -0.137 0.000 2.692 236 W HA 0.064 4.613 4.660 -0.186 0.000 0.339 236 W C 0.212 176.577 176.519 -0.257 0.000 1.415 236 W CA 0.002 57.233 57.345 -0.188 0.000 1.389 236 W CB 0.252 29.625 29.460 -0.144 0.000 1.492 236 W HN -0.142 nan 8.180 nan 0.000 0.545 237 T N 5.825 120.232 114.554 -0.245 0.000 2.771 237 T HA 0.342 4.619 4.350 -0.121 0.000 0.291 237 T C 0.212 174.727 174.700 -0.308 0.000 0.954 237 T CA -0.600 61.258 62.100 -0.403 0.000 1.045 237 T CB 0.376 68.734 68.868 -0.850 0.000 0.917 237 T HN 0.056 nan 8.240 nan 0.000 0.484 238 L N 3.852 124.991 121.223 -0.141 0.000 2.305 238 L HA 0.354 4.622 4.340 -0.121 0.000 0.281 238 L C 0.712 177.550 176.870 -0.054 0.000 1.085 238 L CA -0.623 54.173 54.840 -0.073 0.000 0.813 238 L CB 0.856 42.883 42.059 -0.052 0.000 1.157 238 L HN 0.512 nan 8.230 nan 0.000 0.436 239 Q N 2.639 122.435 119.800 -0.006 0.000 2.230 239 Q HA 0.349 4.617 4.340 -0.121 0.000 0.253 239 Q C -0.950 175.039 176.000 -0.019 0.000 0.919 239 Q CA -0.580 55.229 55.803 0.010 0.000 0.908 239 Q CB 2.198 30.972 28.738 0.060 0.000 1.245 239 Q HN 0.536 nan 8.270 nan 0.000 0.437 240 Q N 0.256 120.034 119.800 -0.035 0.000 2.195 240 Q HA 0.343 4.610 4.340 -0.121 0.000 0.250 240 Q C -0.471 175.499 176.000 -0.051 0.000 0.988 240 Q CA -0.625 55.158 55.803 -0.033 0.000 0.911 240 Q CB 1.390 30.112 28.738 -0.027 0.000 1.258 240 Q HN 0.507 nan 8.270 nan 0.000 0.475 241 S N -0.281 115.406 115.700 -0.022 0.000 2.563 241 S HA 0.262 4.659 4.470 -0.121 0.000 0.294 241 S C 1.042 175.621 174.600 -0.036 0.000 1.279 241 S CA 1.146 59.339 58.200 -0.011 0.000 1.069 241 S CB -0.479 62.747 63.200 0.044 0.000 0.828 241 S HN 0.898 nan 8.310 nan 0.000 0.497 242 G N 3.519 112.252 108.800 -0.112 0.000 2.199 242 G HA2 -0.205 3.682 3.960 -0.121 0.000 0.254 242 G HA3 -0.205 3.682 3.960 -0.121 0.000 0.254 242 G C -0.203 174.600 174.900 -0.161 0.000 0.982 242 G CA 0.302 45.361 45.100 -0.069 0.000 0.632 242 G HN 0.724 nan 8.290 nan 0.000 0.529 243 E N 0.913 120.953 120.200 -0.266 0.000 2.259 243 E HA 0.456 4.734 4.350 -0.121 0.000 0.281 243 E C 0.489 176.920 176.600 -0.283 0.000 1.027 243 E CA -0.502 55.755 56.400 -0.239 0.000 0.838 243 E CB 0.698 30.287 29.700 -0.185 0.000 1.066 243 E HN 0.524 nan 8.360 nan 0.000 0.401 244 W N 1.521 122.695 121.300 -0.210 0.000 2.799 244 W HA 0.707 5.289 4.660 -0.131 0.000 0.349 244 W C -1.468 174.938 176.519 -0.189 0.000 1.100 244 W CA -1.064 56.152 57.345 -0.216 0.000 1.174 244 W CB 0.405 29.887 29.460 0.037 0.000 1.427 244 W HN 0.119 nan 8.180 nan 0.000 0.547 245 V N 2.970 122.834 119.914 -0.082 0.000 2.851 245 V HA 0.300 4.348 4.120 -0.121 0.000 0.307 245 V C -1.129 174.914 176.094 -0.086 0.000 1.129 245 V CA -0.711 61.404 62.300 -0.307 0.000 0.932 245 V CB 1.988 33.462 31.823 -0.581 0.000 1.024 245 V HN 0.467 nan 8.190 nan 0.000 0.426 246 L N 4.498 125.705 121.223 -0.027 0.000 2.276 246 L HA 0.662 4.930 4.340 -0.121 0.000 0.286 246 L C -0.995 175.866 176.870 -0.015 0.000 1.024 246 L CA -0.002 54.953 54.840 0.191 0.000 0.826 246 L CB 0.735 42.988 42.059 0.324 0.000 1.211 246 L HN 0.656 nan 8.230 nan 0.000 0.422 247 W N 5.170 126.602 121.300 0.219 0.000 2.359 247 W HA 0.549 5.274 4.660 0.107 0.000 0.344 247 W C -0.672 176.043 176.519 0.327 0.000 1.170 247 W CA 0.116 57.569 57.345 0.181 0.000 1.296 247 W CB 1.096 30.603 29.460 0.078 0.000 1.197 247 W HN 0.465 nan 8.180 nan 0.000 0.618 248 W N 1.132 122.648 121.300 0.360 0.000 3.889 248 W HA 0.351 4.937 4.660 -0.124 0.000 0.310 248 W C 0.314 176.945 176.519 0.186 0.000 1.167 248 W CA -1.100 56.391 57.345 0.244 0.000 1.299 248 W CB 1.073 30.654 29.460 0.202 0.000 1.214 248 W HN 0.769 nan 8.180 nan 0.000 0.451 249 G N 3.200 112.328 108.800 0.545 0.000 2.273 249 G HA2 0.089 3.976 3.960 -0.121 0.000 0.280 249 G HA3 0.089 3.976 3.960 -0.121 0.000 0.280 249 G C 1.259 176.314 174.900 0.259 0.000 1.047 249 G CA 1.612 46.934 45.100 0.371 0.000 0.869 249 G HN 2.153 nan 8.290 nan 0.000 0.502 250 G N -1.749 107.193 108.800 0.238 0.000 2.220 250 G HA2 -0.297 3.591 3.960 -0.121 0.000 0.269 250 G HA3 -0.297 3.591 3.960 -0.121 0.000 0.269 250 G C 0.301 175.416 174.900 0.359 0.000 0.977 250 G CA 1.213 46.411 45.100 0.164 0.000 0.634 250 G HN 0.940 nan 8.290 nan 0.000 0.539 251 E N -0.148 120.286 120.200 0.389 0.000 2.248 251 E HA 0.539 4.817 4.350 -0.121 0.000 0.272 251 E C 0.389 177.129 176.600 0.233 0.000 1.008 251 E CA -0.739 55.844 56.400 0.305 0.000 0.856 251 E CB 1.900 31.692 29.700 0.154 0.000 1.120 251 E HN 0.132 nan 8.360 nan 0.000 0.397 252 V N 3.566 123.425 119.914 -0.091 0.000 2.470 252 V HA -0.029 4.019 4.120 -0.121 0.000 0.276 252 V C 1.278 177.251 176.094 -0.201 0.000 1.040 252 V CA 0.096 62.111 62.300 -0.475 0.000 1.008 252 V CB 0.782 32.249 31.823 -0.594 0.000 0.990 252 V HN 0.572 nan 8.190 nan 0.000 0.477 253 L N 5.062 126.200 121.223 -0.141 0.000 2.145 253 L HA 0.583 4.851 4.340 -0.121 0.000 0.201 253 L C 0.857 177.695 176.870 -0.053 0.000 1.075 253 L CA 1.659 56.483 54.840 -0.025 0.000 0.773 253 L CB 0.061 42.188 42.059 0.112 0.000 0.936 253 L HN 0.807 nan 8.230 nan 0.000 0.451 254 A N -1.271 121.506 122.820 -0.072 0.000 2.612 254 A HA 0.660 4.908 4.320 -0.121 0.000 0.293 254 A C -1.260 176.141 177.584 -0.305 0.000 1.075 254 A CA -0.437 51.569 52.037 -0.052 0.000 0.680 254 A CB 1.283 20.407 19.000 0.207 0.000 1.279 254 A HN 0.131 nan 8.150 nan 0.000 0.411 255 K N 0.000 119.998 120.400 -0.671 0.000 2.780 255 K HA 0.000 4.248 4.320 -0.121 0.000 0.191 255 K CA 0.000 55.478 56.287 -1.349 0.000 0.838 255 K CB 0.000 32.039 32.500 -0.768 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543