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 3l7y_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVKVIATDMD GTFLNSKGSY DHNRFQRILK QLQERDIRFV VASSNPYRQL DATA SEQUENCE REHFPDCHEQ LTFVGENGAN IISKNQSLIE VFQQREDIAS IIYFIEEKYP DATA SEQUENCE QAVIALSGEK KGYLKKGVSE NIVKMLSPFF PVLELVNSFS PLPXERFFKL DATA SEQUENCE TLQVKEEESA QIMKAIADYK TSQRLVGTAS GFGYIDIITK GLHKGWALQQ DATA SEQUENCE LLKRWNFTSD HLMAFGDGGN DIEMLKLAKY SYAMANAPKN VKAAANYQAK DATA SEQUENCE SNDESGVLDV IDNYLAS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.627 174.600 0.046 0.000 1.055 2 S CA 0.000 58.275 58.200 0.125 0.000 1.107 2 S CB 0.000 63.313 63.200 0.188 0.000 0.593 3 V N 4.075 123.890 119.914 -0.165 0.000 2.461 3 V HA 0.451 4.574 4.120 0.006 0.000 0.275 3 V C 0.889 176.842 176.094 -0.235 0.000 1.047 3 V CA -0.028 62.091 62.300 -0.302 0.000 0.955 3 V CB 1.533 32.897 31.823 -0.765 0.000 0.988 3 V HN 0.662 nan 8.190 nan 0.000 0.471 4 K N 3.146 123.382 120.400 -0.273 0.000 2.435 4 K HA 0.304 4.628 4.320 0.006 0.000 0.199 4 K C -0.088 176.303 176.600 -0.348 0.000 1.153 4 K CA 0.289 56.286 56.287 -0.485 0.000 0.974 4 K CB 1.658 33.457 32.500 -1.169 0.000 0.997 4 K HN 0.513 nan 8.250 nan 0.000 0.547 5 V N 0.953 120.765 119.914 -0.170 0.000 2.760 5 V HA 0.530 4.653 4.120 0.006 0.000 0.309 5 V C -1.701 174.374 176.094 -0.032 0.000 1.077 5 V CA -0.818 61.463 62.300 -0.032 0.000 0.910 5 V CB 1.716 33.659 31.823 0.200 0.000 1.008 5 V HN 0.040 nan 8.190 nan 0.000 0.424 6 I N 6.102 126.644 120.570 -0.048 0.000 2.389 6 I HA 0.807 4.980 4.170 0.006 0.000 0.288 6 I C 0.142 176.118 176.117 -0.235 0.000 0.999 6 I CA -0.635 60.633 61.300 -0.053 0.000 1.129 6 I CB 1.826 39.873 38.000 0.077 0.000 1.288 6 I HN 0.879 nan 8.210 nan 0.000 0.444 7 A N 4.121 126.857 122.820 -0.141 0.000 2.343 7 A HA 0.791 5.114 4.320 0.006 0.000 0.316 7 A C -0.527 177.008 177.584 -0.081 0.000 1.104 7 A CA -0.536 51.374 52.037 -0.212 0.000 0.768 7 A CB 1.797 20.742 19.000 -0.092 0.000 1.213 7 A HN 0.580 nan 8.150 nan 0.000 0.456 8 T N 1.075 115.504 114.554 -0.209 0.000 2.886 8 T HA 0.468 4.821 4.350 0.006 0.000 0.292 8 T C -0.677 174.002 174.700 -0.035 0.000 1.012 8 T CA -0.424 61.675 62.100 -0.002 0.000 0.982 8 T CB 1.041 69.909 68.868 0.000 0.000 1.018 8 T HN 0.787 nan 8.240 nan 0.000 0.451 9 D N 3.249 123.684 120.400 0.059 0.000 2.362 9 D HA 0.154 4.797 4.640 0.006 0.000 0.238 9 D C 1.044 177.363 176.300 0.032 0.000 1.212 9 D CA -0.091 53.931 54.000 0.036 0.000 0.902 9 D CB 0.610 41.449 40.800 0.065 0.000 1.180 9 D HN 0.320 nan 8.370 nan 0.000 0.445 10 M N 0.454 120.055 119.600 0.001 0.000 2.643 10 M HA 0.083 4.566 4.480 0.006 0.000 0.209 10 M C -0.058 176.234 176.300 -0.014 0.000 1.328 10 M CA 0.423 55.714 55.300 -0.015 0.000 1.305 10 M CB -0.957 31.588 32.600 -0.090 0.000 1.048 10 M HN 0.357 nan 8.290 nan 0.000 0.504 11 D N 1.237 121.605 120.400 -0.054 0.000 2.472 11 D HA 0.264 4.907 4.640 0.006 0.000 0.248 11 D C 1.143 177.433 176.300 -0.016 0.000 1.174 11 D CA 1.230 55.199 54.000 -0.052 0.000 0.883 11 D CB 0.340 41.079 40.800 -0.102 0.000 1.149 11 D HN 0.743 nan 8.370 nan 0.000 0.488 12 G N 2.012 110.810 108.800 -0.003 0.000 2.176 12 G HA2 -0.305 3.658 3.960 0.006 0.000 0.253 12 G HA3 -0.305 3.658 3.960 0.006 0.000 0.253 12 G C 0.895 175.811 174.900 0.028 0.000 0.979 12 G CA 0.810 45.919 45.100 0.014 0.000 0.641 12 G HN 0.567 nan 8.290 nan 0.000 0.530 13 T N -1.219 113.355 114.554 0.032 0.000 3.349 13 T HA 0.337 4.691 4.350 0.006 0.000 0.169 13 T C 1.456 176.171 174.700 0.025 0.000 0.938 13 T CA 0.620 62.753 62.100 0.056 0.000 1.017 13 T CB -0.269 68.661 68.868 0.103 0.000 1.476 13 T HN 0.252 nan 8.240 nan 0.000 0.327 14 F N 2.035 121.915 119.950 -0.117 0.000 2.134 14 F HA 0.275 4.805 4.527 0.005 0.000 0.299 14 F C 0.497 176.197 175.800 -0.167 0.000 1.097 14 F CA 0.974 58.864 58.000 -0.183 0.000 1.264 14 F CB -0.284 38.589 39.000 -0.211 0.000 1.001 14 F HN 0.045 nan 8.300 nan 0.000 0.479 15 L N 1.609 122.825 121.223 -0.010 0.000 2.371 15 L HA 0.152 4.495 4.340 0.006 0.000 0.272 15 L C 0.120 176.956 176.870 -0.057 0.000 1.124 15 L CA -0.844 53.962 54.840 -0.055 0.000 0.816 15 L CB 0.492 42.530 42.059 -0.035 0.000 1.129 15 L HN 0.232 nan 8.230 nan 0.000 0.448 16 N N 0.356 119.025 118.700 -0.051 0.000 2.366 16 N HA 0.059 4.803 4.740 0.006 0.000 0.277 16 N C 0.575 176.079 175.510 -0.010 0.000 1.275 16 N CA -0.556 52.472 53.050 -0.037 0.000 0.964 16 N CB 0.351 38.813 38.487 -0.041 0.000 1.167 16 N HN 0.407 nan 8.380 nan 0.000 0.568 17 S N -1.661 114.036 115.700 -0.005 0.000 2.474 17 S HA -0.084 4.389 4.470 0.006 0.000 0.235 17 S C 1.201 175.812 174.600 0.017 0.000 0.997 17 S CA 0.545 58.749 58.200 0.006 0.000 0.949 17 S CB -0.189 63.013 63.200 0.002 0.000 0.766 17 S HN 0.535 nan 8.310 nan 0.000 0.517 18 K N 0.038 120.448 120.400 0.016 0.000 2.444 18 K HA 0.336 4.660 4.320 0.006 0.000 0.193 18 K C 1.379 178.007 176.600 0.046 0.000 1.024 18 K CA 0.486 56.789 56.287 0.027 0.000 1.077 18 K CB -0.162 32.348 32.500 0.017 0.000 0.833 18 K HN 0.573 nan 8.250 nan 0.000 0.517 19 G N 0.201 109.030 108.800 0.050 0.000 2.132 19 G HA2 -0.236 3.727 3.960 0.006 0.000 0.234 19 G HA3 -0.236 3.727 3.960 0.006 0.000 0.234 19 G C 0.236 175.212 174.900 0.127 0.000 0.989 19 G CA 0.507 45.658 45.100 0.085 0.000 0.676 19 G HN 0.534 nan 8.290 nan 0.000 0.522 20 S N -1.117 114.636 115.700 0.087 0.000 2.823 20 S HA 0.981 5.455 4.470 0.006 0.000 0.316 20 S C -0.514 174.126 174.600 0.067 0.000 1.116 20 S CA 0.239 58.501 58.200 0.103 0.000 0.911 20 S CB 1.490 64.722 63.200 0.053 0.000 1.276 20 S HN 1.661 nan 8.310 nan 0.000 0.565 21 Y N -0.856 119.331 120.300 -0.190 0.000 2.750 21 Y HA 0.516 5.069 4.550 0.006 0.000 0.335 21 Y C -1.205 174.534 175.900 -0.268 0.000 1.252 21 Y CA -1.131 56.748 58.100 -0.369 0.000 1.064 21 Y CB 0.311 38.337 38.460 -0.723 0.000 1.321 21 Y HN 0.467 nan 8.280 nan 0.000 0.451 22 D N 1.176 121.494 120.400 -0.136 0.000 2.498 22 D HA 0.100 4.744 4.640 0.006 0.000 0.229 22 D C 0.502 176.802 176.300 -0.001 0.000 1.188 22 D CA 0.704 54.664 54.000 -0.066 0.000 1.028 22 D CB -0.166 40.626 40.800 -0.013 0.000 1.087 22 D HN 0.775 nan 8.370 nan 0.000 0.510 23 H N 1.820 120.754 119.070 -0.226 0.000 2.289 23 H HA -0.136 4.424 4.556 0.006 0.000 0.296 23 H C 1.744 177.163 175.328 0.152 0.000 1.091 23 H CA 1.627 57.627 56.048 -0.082 0.000 1.274 23 H CB 0.255 29.889 29.762 -0.215 0.000 1.364 23 H HN 0.368 nan 8.280 nan 0.000 0.490 24 N N 0.406 119.215 118.700 0.183 0.000 2.043 24 N HA -0.168 4.575 4.740 0.006 0.000 0.193 24 N C 2.035 177.610 175.510 0.108 0.000 1.037 24 N CA 1.122 54.245 53.050 0.120 0.000 0.851 24 N CB -0.340 38.184 38.487 0.061 0.000 1.027 24 N HN 0.346 nan 8.380 nan 0.000 0.422 25 R N -0.084 120.478 120.500 0.103 0.000 2.081 25 R HA -0.120 4.223 4.340 0.006 0.000 0.235 25 R C 2.201 178.565 176.300 0.107 0.000 1.131 25 R CA 1.021 57.166 56.100 0.075 0.000 0.960 25 R CB -0.399 29.933 30.300 0.054 0.000 0.856 25 R HN 0.182 nan 8.270 nan 0.000 0.436 26 F N 1.633 121.629 119.950 0.078 0.000 2.102 26 F HA -0.170 4.360 4.527 0.006 0.000 0.298 26 F C 2.124 177.960 175.800 0.061 0.000 1.105 26 F CA 1.699 59.762 58.000 0.104 0.000 1.239 26 F CB -0.298 38.886 39.000 0.307 0.000 0.991 26 F HN 0.062 nan 8.300 nan 0.000 0.474 27 Q N -0.238 119.548 119.800 -0.023 0.000 2.170 27 Q HA -0.207 4.137 4.340 0.006 0.000 0.203 27 Q C 2.406 178.280 176.000 -0.211 0.000 0.976 27 Q CA 1.227 56.931 55.803 -0.165 0.000 0.858 27 Q CB -0.324 28.461 28.738 0.078 0.000 0.907 27 Q HN 0.294 nan 8.270 nan 0.000 0.433 28 R N 0.969 121.395 120.500 -0.123 0.000 2.090 28 R HA -0.064 4.280 4.340 0.006 0.000 0.228 28 R C 1.973 178.179 176.300 -0.157 0.000 1.110 28 R CA 0.952 56.988 56.100 -0.107 0.000 0.973 28 R CB -0.256 30.012 30.300 -0.052 0.000 0.869 28 R HN 0.320 nan 8.270 nan 0.000 0.440 29 I N 0.802 121.251 120.570 -0.201 0.000 2.226 29 I HA -0.295 3.879 4.170 0.006 0.000 0.245 29 I C 2.501 178.425 176.117 -0.321 0.000 1.100 29 I CA 0.863 62.035 61.300 -0.214 0.000 1.374 29 I CB -0.225 37.673 38.000 -0.170 0.000 1.057 29 I HN 0.215 nan 8.210 nan 0.000 0.413 30 L N 0.952 121.839 121.223 -0.561 0.000 2.046 30 L HA -0.262 4.081 4.340 0.006 0.000 0.208 30 L C 2.973 179.664 176.870 -0.299 0.000 1.077 30 L CA 1.831 56.323 54.840 -0.579 0.000 0.747 30 L CB -0.375 41.190 42.059 -0.823 0.000 0.896 30 L HN 0.213 nan 8.230 nan 0.000 0.432 31 K N -0.368 119.893 120.400 -0.231 0.000 2.103 31 K HA -0.212 4.112 4.320 0.006 0.000 0.207 31 K C 1.780 178.311 176.600 -0.116 0.000 1.048 31 K CA 1.683 57.885 56.287 -0.141 0.000 0.930 31 K CB -0.473 31.963 32.500 -0.107 0.000 0.716 31 K HN 0.606 nan 8.250 nan 0.000 0.444 32 Q N -0.068 119.661 119.800 -0.119 0.000 2.079 32 Q HA 0.013 4.356 4.340 0.006 0.000 0.200 32 Q C 2.472 178.428 176.000 -0.073 0.000 0.974 32 Q CA 1.892 57.644 55.803 -0.084 0.000 0.840 32 Q CB -0.317 28.377 28.738 -0.074 0.000 0.898 32 Q HN 0.447 nan 8.270 nan 0.000 0.430 33 L N 0.599 121.768 121.223 -0.090 0.000 2.046 33 L HA -0.247 4.096 4.340 0.006 0.000 0.208 33 L C 2.528 179.356 176.870 -0.071 0.000 1.077 33 L CA 1.374 56.178 54.840 -0.060 0.000 0.747 33 L CB -0.494 41.529 42.059 -0.061 0.000 0.896 33 L HN 0.281 nan 8.230 nan 0.000 0.432 34 Q N 0.175 119.919 119.800 -0.093 0.000 2.050 34 Q HA -0.237 4.107 4.340 0.006 0.000 0.202 34 Q C 2.028 177.986 176.000 -0.069 0.000 0.980 34 Q CA 1.885 57.637 55.803 -0.086 0.000 0.840 34 Q CB -0.162 28.521 28.738 -0.091 0.000 0.898 34 Q HN 0.638 nan 8.270 nan 0.000 0.424 35 E N 0.372 120.534 120.200 -0.064 0.000 2.409 35 E HA -0.149 4.205 4.350 0.006 0.000 0.198 35 E C 1.285 177.857 176.600 -0.046 0.000 1.024 35 E CA 0.568 56.937 56.400 -0.052 0.000 0.861 35 E CB -0.002 29.669 29.700 -0.049 0.000 0.788 35 E HN 0.173 nan 8.360 nan 0.000 0.521 36 R N 0.604 121.076 120.500 -0.047 0.000 2.393 36 R HA 0.019 4.362 4.340 0.006 0.000 0.244 36 R C -0.330 175.940 176.300 -0.050 0.000 0.920 36 R CA 0.304 56.380 56.100 -0.040 0.000 1.076 36 R CB 0.207 30.493 30.300 -0.024 0.000 1.119 36 R HN 0.049 nan 8.270 nan 0.000 0.524 37 D N 1.056 121.419 120.400 -0.062 0.000 2.689 37 D HA -0.201 4.443 4.640 0.006 0.000 0.237 37 D C -0.998 175.238 176.300 -0.107 0.000 1.148 37 D CA 0.748 54.700 54.000 -0.080 0.000 0.656 37 D CB -0.883 39.880 40.800 -0.062 0.000 1.050 37 D HN 0.285 nan 8.370 nan 0.000 0.426 38 I N 0.814 121.325 120.570 -0.097 0.000 2.321 38 I HA 0.288 4.461 4.170 0.006 0.000 0.291 38 I C 1.054 177.103 176.117 -0.113 0.000 0.998 38 I CA -0.858 60.375 61.300 -0.111 0.000 1.227 38 I CB 1.149 39.117 38.000 -0.053 0.000 1.368 38 I HN -0.140 nan 8.210 nan 0.000 0.466 39 R N 4.761 125.154 120.500 -0.179 0.000 2.441 39 R HA 0.375 4.719 4.340 0.006 0.000 0.284 39 R C -1.076 175.201 176.300 -0.039 0.000 1.070 39 R CA -0.026 55.947 56.100 -0.212 0.000 1.047 39 R CB 0.622 30.599 30.300 -0.539 0.000 1.016 39 R HN 0.399 nan 8.270 nan 0.000 0.477 40 F N 3.356 123.213 119.950 -0.155 0.000 2.449 40 F HA 0.479 5.010 4.527 0.006 0.000 0.342 40 F C -1.062 174.640 175.800 -0.163 0.000 1.127 40 F CA -0.774 57.150 58.000 -0.127 0.000 0.975 40 F CB 1.216 40.140 39.000 -0.127 0.000 1.146 40 F HN 0.125 nan 8.300 nan 0.000 0.444 41 V N 6.784 126.297 119.914 -0.668 0.000 2.444 41 V HA 0.365 4.488 4.120 0.006 0.000 0.294 41 V C -0.647 175.053 176.094 -0.656 0.000 1.022 41 V CA -0.941 61.087 62.300 -0.454 0.000 0.850 41 V CB 1.546 33.266 31.823 -0.171 0.000 0.992 41 V HN 0.526 nan 8.190 nan 0.000 0.426 42 V N 4.390 123.978 119.914 -0.544 0.000 2.385 42 V HA 0.657 4.780 4.120 0.006 0.000 0.269 42 V C 0.567 176.573 176.094 -0.146 0.000 1.043 42 V CA -0.125 61.941 62.300 -0.390 0.000 0.906 42 V CB 1.271 32.857 31.823 -0.394 0.000 0.995 42 V HN 0.985 nan 8.190 nan 0.000 0.467 43 A N 4.338 127.095 122.820 -0.105 0.000 2.323 43 A HA 0.784 5.107 4.320 0.006 0.000 0.305 43 A C -0.193 177.394 177.584 0.004 0.000 1.275 43 A CA -0.334 51.687 52.037 -0.026 0.000 0.804 43 A CB 1.305 20.286 19.000 -0.031 0.000 1.152 43 A HN 0.740 nan 8.150 nan 0.000 0.487 44 S N 0.877 116.596 115.700 0.030 0.000 2.588 44 S HA 0.531 5.004 4.470 0.006 0.000 0.275 44 S C 1.227 175.833 174.600 0.010 0.000 1.130 44 S CA 0.257 58.467 58.200 0.016 0.000 0.855 44 S CB 1.537 64.751 63.200 0.023 0.000 1.116 44 S HN 1.470 nan 8.310 nan 0.000 0.472 45 S N 2.557 118.246 115.700 -0.017 0.000 2.453 45 S HA 0.020 4.493 4.470 0.006 0.000 0.231 45 S C 0.635 175.213 174.600 -0.037 0.000 1.005 45 S CA 0.355 58.542 58.200 -0.022 0.000 0.949 45 S CB -0.684 62.490 63.200 -0.043 0.000 0.774 45 S HN 0.684 nan 8.310 nan 0.000 0.510 46 N N 3.402 122.065 118.700 -0.061 0.000 2.415 46 N HA 0.330 5.074 4.740 0.006 0.000 0.248 46 N C -2.852 172.655 175.510 -0.006 0.000 1.271 46 N CA -1.463 51.544 53.050 -0.071 0.000 0.913 46 N CB -0.317 38.130 38.487 -0.066 0.000 1.129 46 N HN 0.208 nan 8.380 nan 0.000 0.444 47 P HA 0.043 nan 4.420 nan 0.000 0.274 47 P C 0.520 177.853 177.300 0.055 0.000 1.231 47 P CA -0.189 62.952 63.100 0.069 0.000 0.790 47 P CB 0.395 32.179 31.700 0.140 0.000 0.951 48 Y N 3.373 123.637 120.300 -0.060 0.000 2.151 48 Y HA -0.300 4.253 4.550 0.005 0.000 0.284 48 Y C 2.109 177.912 175.900 -0.162 0.000 1.166 48 Y CA 1.605 59.628 58.100 -0.129 0.000 1.163 48 Y CB -0.134 38.243 38.460 -0.139 0.000 0.974 48 Y HN 0.194 nan 8.280 nan 0.000 0.511 49 R N -0.053 120.249 120.500 -0.330 0.000 2.127 49 R HA -0.206 4.138 4.340 0.006 0.000 0.238 49 R C 2.432 178.537 176.300 -0.325 0.000 1.134 49 R CA 1.550 57.402 56.100 -0.414 0.000 0.975 49 R CB -0.324 29.909 30.300 -0.113 0.000 0.865 49 R HN 0.472 nan 8.270 nan 0.000 0.447 50 Q N 0.874 120.568 119.800 -0.177 0.000 2.212 50 Q HA -0.040 4.303 4.340 0.006 0.000 0.199 50 Q C 1.976 177.932 176.000 -0.073 0.000 0.950 50 Q CA 1.019 56.756 55.803 -0.109 0.000 0.863 50 Q CB 0.220 28.940 28.738 -0.030 0.000 0.944 50 Q HN 0.376 nan 8.270 nan 0.000 0.465 51 L N 0.836 122.027 121.223 -0.054 0.000 2.156 51 L HA -0.125 4.218 4.340 0.006 0.000 0.208 51 L C 2.623 179.586 176.870 0.154 0.000 1.095 51 L CA 1.391 56.341 54.840 0.183 0.000 0.770 51 L CB -0.324 41.903 42.059 0.280 0.000 0.914 51 L HN 0.189 nan 8.230 nan 0.000 0.439 52 R N 0.207 120.478 120.500 -0.380 0.000 2.148 52 R HA -0.114 4.229 4.340 0.006 0.000 0.223 52 R C 1.695 177.951 176.300 -0.073 0.000 1.088 52 R CA 1.048 56.931 56.100 -0.361 0.000 0.985 52 R CB -0.535 29.220 30.300 -0.910 0.000 0.880 52 R HN 0.312 nan 8.270 nan 0.000 0.451 53 E N 0.398 120.492 120.200 -0.175 0.000 2.265 53 E HA -0.162 4.191 4.350 0.006 0.000 0.196 53 E C 1.381 177.907 176.600 -0.124 0.000 0.996 53 E CA 0.867 57.165 56.400 -0.171 0.000 0.832 53 E CB -0.082 29.465 29.700 -0.255 0.000 0.756 53 E HN 0.570 nan 8.360 nan 0.000 0.491 54 H N -1.263 117.789 119.070 -0.031 0.000 2.524 54 H HA -0.018 4.541 4.556 0.006 0.000 0.282 54 H C 0.208 175.314 175.328 -0.368 0.000 1.016 54 H CA 0.753 56.672 56.048 -0.215 0.000 1.270 54 H CB 0.199 29.673 29.762 -0.480 0.000 1.394 54 H HN 0.121 nan 8.280 nan 0.000 0.568 55 F N 0.068 120.249 119.950 0.386 0.000 2.597 55 F HA 0.274 4.804 4.527 0.005 0.000 0.336 55 F C -1.792 174.244 175.800 0.393 0.000 1.432 55 F CA -2.025 56.222 58.000 0.412 0.000 1.120 55 F CB 1.239 40.496 39.000 0.427 0.000 1.253 55 F HN -0.076 nan 8.300 nan 0.000 0.546 56 P HA -0.150 nan 4.420 nan 0.000 0.216 56 P C 0.756 178.273 177.300 0.361 0.000 1.150 56 P CA 1.581 64.868 63.100 0.311 0.000 0.837 56 P CB 0.315 32.118 31.700 0.172 0.000 0.786 57 D N -2.225 118.368 120.400 0.322 0.000 2.369 57 D HA 0.048 4.692 4.640 0.006 0.000 0.211 57 D C 0.982 177.403 176.300 0.202 0.000 1.077 57 D CA 0.447 54.584 54.000 0.227 0.000 0.842 57 D CB -0.014 40.896 40.800 0.182 0.000 0.947 57 D HN 0.319 nan 8.370 nan 0.000 0.509 58 C N -1.539 117.931 119.300 0.283 0.000 3.935 58 C HA 0.244 4.707 4.460 0.006 0.000 0.301 58 C C 2.098 177.203 174.990 0.191 0.000 1.874 58 C CA -0.444 58.688 59.018 0.190 0.000 1.723 58 C CB -1.341 26.531 27.740 0.220 0.000 3.192 58 C HN 0.266 nan 8.230 nan 0.000 0.577 59 H N 2.302 121.587 119.070 0.359 0.000 2.460 59 H HA -0.123 4.437 4.556 0.006 0.000 0.297 59 H C 1.839 177.412 175.328 0.408 0.000 1.103 59 H CA 2.237 58.569 56.048 0.474 0.000 1.292 59 H CB -0.298 29.761 29.762 0.495 0.000 1.376 59 H HN 0.627 nan 8.280 nan 0.000 0.531 60 E N 1.538 121.558 120.200 -0.301 0.000 2.478 60 E HA -0.173 4.180 4.350 0.006 0.000 0.198 60 E C 1.050 177.666 176.600 0.027 0.000 1.046 60 E CA 0.742 57.077 56.400 -0.107 0.000 0.870 60 E CB -0.115 29.453 29.700 -0.221 0.000 0.818 60 E HN 0.839 nan 8.360 nan 0.000 0.527 61 Q N 0.554 120.371 119.800 0.028 0.000 2.282 61 Q HA 0.344 4.687 4.340 0.006 0.000 0.206 61 Q C 0.363 176.367 176.000 0.007 0.000 0.878 61 Q CA -0.026 55.783 55.803 0.011 0.000 0.944 61 Q CB 0.725 29.455 28.738 -0.014 0.000 1.100 61 Q HN 0.205 nan 8.270 nan 0.000 0.509 62 L N -0.496 120.745 121.223 0.030 0.000 2.286 62 L HA 0.568 4.912 4.340 0.006 0.000 0.265 62 L C -0.048 176.791 176.870 -0.052 0.000 1.012 62 L CA -1.002 53.782 54.840 -0.093 0.000 0.818 62 L CB 1.877 43.711 42.059 -0.375 0.000 1.337 62 L HN -0.234 nan 8.230 nan 0.000 0.438 63 T N 0.373 114.850 114.554 -0.128 0.000 2.824 63 T HA 0.617 4.971 4.350 0.006 0.000 0.280 63 T C -0.955 173.617 174.700 -0.214 0.000 0.995 63 T CA -0.183 61.917 62.100 -0.001 0.000 1.009 63 T CB 0.797 69.775 68.868 0.183 0.000 0.955 63 T HN 0.126 nan 8.240 nan 0.000 0.452 64 F N 1.521 121.507 119.950 0.060 0.000 2.493 64 F HA 0.544 5.074 4.527 0.005 0.000 0.329 64 F C -0.191 175.613 175.800 0.007 0.000 1.126 64 F CA -0.985 57.053 58.000 0.064 0.000 0.937 64 F CB 1.707 40.838 39.000 0.218 0.000 1.146 64 F HN 0.170 nan 8.300 nan 0.000 0.442 65 V N 3.368 123.371 119.914 0.148 0.000 2.313 65 V HA 0.678 4.801 4.120 0.006 0.000 0.278 65 V C 0.310 176.455 176.094 0.086 0.000 1.017 65 V CA -0.540 61.803 62.300 0.072 0.000 0.823 65 V CB 0.940 32.777 31.823 0.025 0.000 1.010 65 V HN 0.890 nan 8.190 nan 0.000 0.443 66 G N 2.157 110.980 108.800 0.038 0.000 2.552 66 G HA2 0.639 4.603 3.960 0.006 0.000 0.324 66 G HA3 0.639 4.603 3.960 0.006 0.000 0.324 66 G C -0.001 174.855 174.900 -0.074 0.000 1.217 66 G CA -0.341 44.764 45.100 0.008 0.000 0.989 66 G HN 0.601 nan 8.290 nan 0.000 0.490 67 E N 0.074 120.246 120.200 -0.045 0.000 2.971 67 E HA -0.260 4.093 4.350 0.006 0.000 0.278 67 E C 0.589 177.196 176.600 0.012 0.000 1.009 67 E CA 0.951 57.340 56.400 -0.018 0.000 0.862 67 E CB -1.537 28.106 29.700 -0.095 0.000 1.436 67 E HN 0.793 nan 8.360 nan 0.000 0.434 68 N N -2.485 116.227 118.700 0.021 0.000 2.955 68 N HA -0.279 4.465 4.740 0.006 0.000 0.230 68 N C 1.023 176.575 175.510 0.071 0.000 0.891 68 N CA 2.286 55.366 53.050 0.051 0.000 1.002 68 N CB -1.321 37.205 38.487 0.065 0.000 1.063 68 N HN 0.699 nan 8.380 nan 0.000 0.601 69 G N -1.490 107.335 108.800 0.041 0.000 3.617 69 G HA2 0.157 4.121 3.960 0.006 0.000 0.217 69 G HA3 0.157 4.121 3.960 0.006 0.000 0.217 69 G C 0.857 175.800 174.900 0.073 0.000 0.967 69 G CA 0.703 45.865 45.100 0.105 0.000 0.878 69 G HN 0.649 nan 8.290 nan 0.000 0.439 70 A N 0.041 122.831 122.820 -0.051 0.000 2.121 70 A HA 0.227 4.551 4.320 0.006 0.000 0.218 70 A C 0.894 178.367 177.584 -0.185 0.000 1.154 70 A CA 1.499 53.484 52.037 -0.087 0.000 0.679 70 A CB -0.253 18.747 19.000 -0.001 0.000 0.795 70 A HN 0.434 nan 8.150 nan 0.000 0.458 71 N N -0.175 118.317 118.700 -0.347 0.000 2.442 71 N HA 0.537 5.281 4.740 0.006 0.000 0.274 71 N C -1.699 173.681 175.510 -0.218 0.000 1.002 71 N CA -0.400 52.373 53.050 -0.463 0.000 0.910 71 N CB 0.801 38.647 38.487 -1.068 0.000 1.244 71 N HN 0.143 nan 8.380 nan 0.000 0.492 72 I N 3.847 124.333 120.570 -0.141 0.000 2.436 72 I HA 0.415 4.589 4.170 0.006 0.000 0.289 72 I C -0.920 175.129 176.117 -0.113 0.000 1.010 72 I CA -0.818 60.431 61.300 -0.086 0.000 1.098 72 I CB 1.764 39.724 38.000 -0.067 0.000 1.266 72 I HN 0.374 nan 8.210 nan 0.000 0.434 73 I N 4.656 125.168 120.570 -0.098 0.000 2.509 73 I HA 0.460 4.634 4.170 0.006 0.000 0.293 73 I C -0.109 176.056 176.117 0.080 0.000 1.020 73 I CA -0.103 61.122 61.300 -0.125 0.000 1.088 73 I CB 2.078 39.769 38.000 -0.515 0.000 1.267 73 I HN 0.455 nan 8.210 nan 0.000 0.430 74 S N 4.521 120.276 115.700 0.091 0.000 2.541 74 S HA 0.534 5.007 4.470 0.006 0.000 0.280 74 S C -0.597 174.090 174.600 0.145 0.000 1.112 74 S CA -0.615 57.683 58.200 0.163 0.000 0.925 74 S CB 0.752 64.071 63.200 0.198 0.000 1.067 74 S HN 0.519 nan 8.310 nan 0.000 0.479 75 K N 3.173 123.667 120.400 0.156 0.000 3.035 75 K HA -0.244 4.080 4.320 0.006 0.000 0.262 75 K C 0.317 176.996 176.600 0.132 0.000 1.024 75 K CA 1.176 57.535 56.287 0.120 0.000 0.748 75 K CB -2.522 30.029 32.500 0.085 0.000 1.247 75 K HN 1.028 nan 8.250 nan 0.000 0.482 76 N N -0.494 118.324 118.700 0.197 0.000 2.782 76 N HA -0.217 4.526 4.740 0.006 0.000 0.251 76 N C -0.912 174.672 175.510 0.124 0.000 1.101 76 N CA 1.011 54.191 53.050 0.216 0.000 0.764 76 N CB -0.025 38.581 38.487 0.199 0.000 1.122 76 N HN 0.407 nan 8.380 nan 0.000 0.561 77 Q N 0.351 120.193 119.800 0.071 0.000 2.394 77 Q HA 0.274 4.617 4.340 0.006 0.000 0.273 77 Q C -0.607 175.380 176.000 -0.021 0.000 1.089 77 Q CA -0.394 55.428 55.803 0.032 0.000 0.812 77 Q CB 1.941 30.706 28.738 0.045 0.000 1.353 77 Q HN 0.199 nan 8.270 nan 0.000 0.438 78 S N 2.208 117.890 115.700 -0.029 0.000 2.465 78 S HA 0.217 4.690 4.470 0.006 0.000 0.280 78 S C 0.943 175.527 174.600 -0.026 0.000 1.232 78 S CA -0.183 57.986 58.200 -0.051 0.000 1.066 78 S CB 0.003 63.196 63.200 -0.011 0.000 0.929 78 S HN 0.577 nan 8.310 nan 0.000 0.494 79 L N 4.456 125.653 121.223 -0.043 0.000 2.189 79 L HA 0.398 4.741 4.340 0.006 0.000 0.199 79 L C 0.510 177.360 176.870 -0.034 0.000 1.074 79 L CA 0.395 55.213 54.840 -0.037 0.000 0.783 79 L CB -0.036 41.989 42.059 -0.056 0.000 0.955 79 L HN 0.754 nan 8.230 nan 0.000 0.460 80 I N -1.329 119.218 120.570 -0.039 0.000 2.686 80 I HA 0.371 4.544 4.170 0.006 0.000 0.295 80 I C -1.246 174.851 176.117 -0.032 0.000 1.114 80 I CA -0.309 60.984 61.300 -0.011 0.000 1.038 80 I CB 2.371 40.392 38.000 0.035 0.000 1.238 80 I HN 0.145 nan 8.210 nan 0.000 0.420 81 E N 5.592 125.772 120.200 -0.034 0.000 2.343 81 E HA 0.588 4.941 4.350 0.006 0.000 0.260 81 E C -1.727 174.722 176.600 -0.252 0.000 0.908 81 E CA -0.924 55.422 56.400 -0.090 0.000 0.814 81 E CB 1.964 31.643 29.700 -0.034 0.000 1.302 81 E HN 0.431 nan 8.360 nan 0.000 0.408 82 V N 4.199 123.997 119.914 -0.194 0.000 2.370 82 V HA 0.426 4.549 4.120 0.006 0.000 0.283 82 V C -0.675 175.287 176.094 -0.219 0.000 1.023 82 V CA -0.506 61.686 62.300 -0.180 0.000 0.857 82 V CB 0.244 32.009 31.823 -0.097 0.000 0.985 82 V HN 0.595 nan 8.190 nan 0.000 0.443 83 F N 2.138 122.128 119.950 0.067 0.000 2.432 83 F HA 0.513 5.043 4.527 0.005 0.000 0.329 83 F C 0.758 176.572 175.800 0.025 0.000 1.076 83 F CA -0.664 57.332 58.000 -0.007 0.000 1.018 83 F CB 1.315 40.244 39.000 -0.119 0.000 1.201 83 F HN 0.397 nan 8.300 nan 0.000 0.489 84 Q N 1.243 121.200 119.800 0.261 0.000 2.306 84 Q HA 0.191 4.534 4.340 0.006 0.000 0.241 84 Q C -0.684 175.396 176.000 0.133 0.000 0.948 84 Q CA -0.881 55.017 55.803 0.157 0.000 0.886 84 Q CB 0.796 29.619 28.738 0.140 0.000 1.227 84 Q HN 0.397 nan 8.270 nan 0.000 0.457 85 Q N 1.721 121.569 119.800 0.080 0.000 2.296 85 Q HA 0.061 4.404 4.340 0.006 0.000 0.262 85 Q C 0.718 176.746 176.000 0.048 0.000 0.981 85 Q CA 0.309 56.146 55.803 0.056 0.000 0.905 85 Q CB 0.760 29.517 28.738 0.031 0.000 1.186 85 Q HN 0.580 nan 8.270 nan 0.000 0.399 86 R N 1.889 122.416 120.500 0.045 0.000 2.119 86 R HA -0.221 4.122 4.340 0.006 0.000 0.246 86 R C 1.759 178.067 176.300 0.012 0.000 1.146 86 R CA 1.827 57.948 56.100 0.034 0.000 0.962 86 R CB 0.009 30.327 30.300 0.030 0.000 0.863 86 R HN 0.681 nan 8.270 nan 0.000 0.442 87 E N 1.019 121.226 120.200 0.011 0.000 2.110 87 E HA -0.202 4.151 4.350 0.006 0.000 0.193 87 E C 1.021 177.630 176.600 0.015 0.000 0.988 87 E CA 1.311 57.715 56.400 0.006 0.000 0.804 87 E CB -0.257 29.442 29.700 -0.002 0.000 0.745 87 E HN 0.323 nan 8.360 nan 0.000 0.458 88 D N 1.376 121.786 120.400 0.018 0.000 2.103 88 D HA -0.012 4.632 4.640 0.006 0.000 0.199 88 D C 2.340 178.663 176.300 0.039 0.000 0.978 88 D CA 0.830 54.848 54.000 0.030 0.000 0.829 88 D CB -0.261 40.554 40.800 0.024 0.000 0.981 88 D HN 0.244 nan 8.370 nan 0.000 0.464 89 I N 1.441 122.015 120.570 0.007 0.000 2.151 89 I HA -0.292 3.882 4.170 0.006 0.000 0.243 89 I C 2.506 178.599 176.117 -0.040 0.000 1.080 89 I CA 1.254 62.526 61.300 -0.048 0.000 1.339 89 I CB -0.320 37.606 38.000 -0.125 0.000 1.039 89 I HN -0.076 nan 8.210 nan 0.000 0.409 90 A N -0.166 122.645 122.820 -0.014 0.000 1.933 90 A HA -0.227 4.096 4.320 0.006 0.000 0.218 90 A C 2.504 180.151 177.584 0.105 0.000 1.175 90 A CA 2.196 54.247 52.037 0.024 0.000 0.628 90 A CB -0.681 18.332 19.000 0.022 0.000 0.814 90 A HN 0.448 nan 8.150 nan 0.000 0.444 91 S N -0.782 114.989 115.700 0.119 0.000 2.371 91 S HA -0.100 4.373 4.470 0.006 0.000 0.224 91 S C 1.883 176.690 174.600 0.345 0.000 1.029 91 S CA 1.258 59.593 58.200 0.224 0.000 0.978 91 S CB -0.383 62.921 63.200 0.172 0.000 0.833 91 S HN 0.414 nan 8.310 nan 0.000 0.466 92 I N 1.556 122.276 120.570 0.250 0.000 2.394 92 I HA 0.043 4.216 4.170 0.006 0.000 0.251 92 I C 1.906 178.127 176.117 0.174 0.000 1.136 92 I CA 0.977 62.411 61.300 0.222 0.000 1.425 92 I CB -0.318 37.773 38.000 0.152 0.000 1.079 92 I HN 0.390 nan 8.210 nan 0.000 0.425 93 I N -0.824 119.815 120.570 0.114 0.000 2.179 93 I HA -0.337 3.837 4.170 0.006 0.000 0.242 93 I C 2.360 178.558 176.117 0.134 0.000 1.088 93 I CA 1.595 62.938 61.300 0.073 0.000 1.357 93 I CB -0.557 37.440 38.000 -0.005 0.000 1.051 93 I HN 0.280 nan 8.210 nan 0.000 0.409 94 Y N 0.928 121.281 120.300 0.089 0.000 2.224 94 Y HA -0.340 4.214 4.550 0.006 0.000 0.289 94 Y C 2.324 178.268 175.900 0.073 0.000 1.146 94 Y CA 1.623 59.777 58.100 0.090 0.000 1.182 94 Y CB -0.391 38.138 38.460 0.116 0.000 0.983 94 Y HN 0.143 nan 8.280 nan 0.000 0.524 95 F N 0.288 120.237 119.950 -0.002 0.000 2.102 95 F HA -0.219 4.311 4.527 0.004 0.000 0.298 95 F C 1.973 177.655 175.800 -0.197 0.000 1.105 95 F CA 1.472 59.331 58.000 -0.235 0.000 1.239 95 F CB -0.530 38.041 39.000 -0.715 0.000 0.991 95 F HN 0.002 nan 8.300 nan 0.000 0.474 96 I N 0.699 121.145 120.570 -0.207 0.000 2.252 96 I HA -0.227 3.946 4.170 0.006 0.000 0.245 96 I C 2.260 178.262 176.117 -0.192 0.000 1.102 96 I CA 1.400 62.583 61.300 -0.196 0.000 1.385 96 I CB -1.466 36.523 38.000 -0.017 0.000 1.064 96 I HN 0.293 nan 8.210 nan 0.000 0.414 97 E N 0.552 120.658 120.200 -0.158 0.000 2.085 97 E HA -0.223 4.130 4.350 0.006 0.000 0.194 97 E C 2.027 178.467 176.600 -0.267 0.000 0.994 97 E CA 1.070 57.375 56.400 -0.160 0.000 0.801 97 E CB 0.003 29.637 29.700 -0.110 0.000 0.743 97 E HN 0.470 nan 8.360 nan 0.000 0.453 98 E N 0.062 120.014 120.200 -0.413 0.000 2.076 98 E HA -0.122 4.232 4.350 0.006 0.000 0.190 98 E C 2.178 178.529 176.600 -0.416 0.000 0.979 98 E CA 1.467 57.612 56.400 -0.425 0.000 0.807 98 E CB -0.100 29.284 29.700 -0.527 0.000 0.761 98 E HN 0.257 nan 8.360 nan 0.000 0.454 99 K N 0.324 120.377 120.400 -0.579 0.000 2.244 99 K HA 0.049 4.373 4.320 0.006 0.000 0.200 99 K C 0.567 176.605 176.600 -0.936 0.000 1.052 99 K CA 0.611 56.433 56.287 -0.776 0.000 0.980 99 K CB -0.094 31.751 32.500 -1.092 0.000 0.838 99 K HN 0.111 nan 8.250 nan 0.000 0.481 100 Y N 0.279 120.364 120.300 -0.359 0.000 2.748 100 Y HA 0.274 4.826 4.550 0.004 0.000 0.359 100 Y C -2.087 173.712 175.900 -0.169 0.000 1.030 100 Y CA -2.527 55.438 58.100 -0.225 0.000 1.169 100 Y CB 1.876 40.216 38.460 -0.201 0.000 1.127 100 Y HN 0.093 nan 8.280 nan 0.000 0.644 101 P HA -0.193 nan 4.420 nan 0.000 0.225 101 P C 1.432 178.719 177.300 -0.021 0.000 1.148 101 P CA 1.182 64.243 63.100 -0.066 0.000 0.779 101 P CB 0.367 32.012 31.700 -0.091 0.000 0.780 102 Q N -0.389 119.413 119.800 0.003 0.000 2.378 102 Q HA 0.047 4.391 4.340 0.006 0.000 0.205 102 Q C 0.652 176.657 176.000 0.009 0.000 0.954 102 Q CA 0.509 56.316 55.803 0.006 0.000 0.901 102 Q CB -0.689 28.055 28.738 0.009 0.000 0.981 102 Q HN 0.071 nan 8.270 nan 0.000 0.483 103 A N 1.666 124.500 122.820 0.023 0.000 2.362 103 A HA 0.457 4.781 4.320 0.006 0.000 0.276 103 A C -0.192 177.413 177.584 0.034 0.000 1.153 103 A CA -0.538 51.507 52.037 0.013 0.000 0.813 103 A CB 0.745 19.747 19.000 0.004 0.000 1.081 103 A HN 0.124 nan 8.150 nan 0.000 0.507 104 V N 4.509 124.449 119.914 0.042 0.000 2.488 104 V HA 0.165 4.288 4.120 0.006 0.000 0.277 104 V C 0.198 176.363 176.094 0.118 0.000 1.046 104 V CA 0.257 62.605 62.300 0.079 0.000 0.986 104 V CB 0.619 32.489 31.823 0.079 0.000 0.989 104 V HN 0.667 nan 8.190 nan 0.000 0.475 105 I N 4.665 125.329 120.570 0.158 0.000 2.321 105 I HA 0.649 4.822 4.170 0.006 0.000 0.291 105 I C 0.344 176.577 176.117 0.192 0.000 0.998 105 I CA -0.134 61.261 61.300 0.159 0.000 1.227 105 I CB 1.451 39.549 38.000 0.163 0.000 1.368 105 I HN 0.676 nan 8.210 nan 0.000 0.466 106 A N 7.803 130.710 122.820 0.145 0.000 2.343 106 A HA 0.827 5.150 4.320 0.006 0.000 0.316 106 A C -0.762 176.856 177.584 0.056 0.000 1.104 106 A CA -0.566 51.543 52.037 0.121 0.000 0.768 106 A CB 0.959 20.066 19.000 0.179 0.000 1.213 106 A HN 0.681 nan 8.150 nan 0.000 0.456 107 L N 1.688 122.903 121.223 -0.013 0.000 2.289 107 L HA 0.538 4.881 4.340 0.006 0.000 0.285 107 L C 0.584 177.629 176.870 0.290 0.000 1.049 107 L CA -0.448 54.383 54.840 -0.015 0.000 0.804 107 L CB 1.820 43.652 42.059 -0.377 0.000 1.195 107 L HN 0.619 nan 8.230 nan 0.000 0.428 108 S N 1.888 117.863 115.700 0.458 0.000 2.474 108 S HA 0.610 5.083 4.470 0.006 0.000 0.320 108 S C 0.181 175.169 174.600 0.646 0.000 1.067 108 S CA -0.547 58.031 58.200 0.630 0.000 1.127 108 S CB 0.382 63.977 63.200 0.658 0.000 0.971 108 S HN 0.770 nan 8.310 nan 0.000 0.472 109 G N 2.206 111.343 108.800 0.562 0.000 2.557 109 G HA2 0.309 4.272 3.960 0.006 0.000 0.302 109 G HA3 0.309 4.272 3.960 0.006 0.000 0.302 109 G C 0.416 175.439 174.900 0.205 0.000 1.311 109 G CA -0.487 44.745 45.100 0.220 0.000 1.030 109 G HN 0.712 nan 8.290 nan 0.000 0.509 110 E N -1.204 118.984 120.200 -0.020 0.000 2.150 110 E HA -0.081 4.272 4.350 0.006 0.000 0.193 110 E C 2.029 178.759 176.600 0.217 0.000 0.985 110 E CA 1.260 57.748 56.400 0.146 0.000 0.814 110 E CB 0.147 29.835 29.700 -0.021 0.000 0.752 110 E HN 0.255 nan 8.360 nan 0.000 0.466 111 K N -0.993 119.484 120.400 0.128 0.000 2.474 111 K HA 0.080 4.404 4.320 0.006 0.000 0.202 111 K C 0.067 176.730 176.600 0.105 0.000 1.248 111 K CA 0.653 57.008 56.287 0.113 0.000 0.946 111 K CB 1.495 34.031 32.500 0.060 0.000 1.102 111 K HN 0.195 nan 8.250 nan 0.000 0.541 112 K N -1.551 118.914 120.400 0.107 0.000 2.507 112 K HA 0.769 5.093 4.320 0.006 0.000 0.284 112 K C -0.026 176.596 176.600 0.035 0.000 1.038 112 K CA -0.530 55.770 56.287 0.021 0.000 0.903 112 K CB 0.954 33.349 32.500 -0.174 0.000 1.531 112 K HN 0.283 nan 8.250 nan 0.000 0.430 113 G N -0.803 107.881 108.800 -0.193 0.000 2.489 113 G HA2 0.709 4.673 3.960 0.006 0.000 0.327 113 G HA3 0.709 4.673 3.960 0.006 0.000 0.327 113 G C -1.635 172.937 174.900 -0.546 0.000 1.189 113 G CA -0.806 44.045 45.100 -0.414 0.000 0.962 113 G HN 0.507 nan 8.290 nan 0.000 0.486 114 Y N -0.591 119.604 120.300 -0.175 0.000 2.442 114 Y HA 0.610 5.163 4.550 0.005 0.000 0.344 114 Y C 0.104 176.036 175.900 0.054 0.000 0.976 114 Y CA -0.700 57.407 58.100 0.011 0.000 1.040 114 Y CB 2.361 40.940 38.460 0.199 0.000 1.228 114 Y HN 0.292 nan 8.280 nan 0.000 0.451 115 L N 2.060 123.394 121.223 0.185 0.000 2.301 115 L HA 0.580 4.924 4.340 0.006 0.000 0.264 115 L C -0.568 176.324 176.870 0.037 0.000 1.016 115 L CA -1.326 53.613 54.840 0.165 0.000 0.821 115 L CB 2.407 44.491 42.059 0.041 0.000 1.346 115 L HN 0.478 nan 8.230 nan 0.000 0.429 116 K N 1.258 121.595 120.400 -0.104 0.000 2.205 116 K HA 0.410 4.734 4.320 0.006 0.000 0.279 116 K C -0.121 176.391 176.600 -0.147 0.000 1.027 116 K CA -0.355 55.739 56.287 -0.321 0.000 0.932 116 K CB 1.217 33.457 32.500 -0.434 0.000 1.032 116 K HN 0.551 nan 8.250 nan 0.000 0.466 117 K N 1.147 121.465 120.400 -0.137 0.000 2.485 117 K HA 0.230 4.554 4.320 0.006 0.000 0.277 117 K C 1.007 177.562 176.600 -0.075 0.000 0.990 117 K CA 0.459 56.697 56.287 -0.081 0.000 0.994 117 K CB -0.150 32.309 32.500 -0.069 0.000 0.906 117 K HN 0.896 nan 8.250 nan 0.000 0.488 118 G N -0.387 108.384 108.800 -0.049 0.000 2.307 118 G HA2 -0.184 3.779 3.960 0.006 0.000 0.210 118 G HA3 -0.184 3.779 3.960 0.006 0.000 0.210 118 G C 0.380 175.264 174.900 -0.028 0.000 1.005 118 G CA -0.082 44.994 45.100 -0.040 0.000 0.634 118 G HN 1.268 nan 8.290 nan 0.000 0.496 119 V N 3.193 123.092 119.914 -0.025 0.000 2.694 119 V HA 0.394 4.518 4.120 0.006 0.000 0.306 119 V C 1.546 177.638 176.094 -0.004 0.000 1.054 119 V CA 0.537 62.832 62.300 -0.007 0.000 1.161 119 V CB 1.162 32.989 31.823 0.005 0.000 0.916 119 V HN 1.237 nan 8.190 nan 0.000 0.490 120 S N 3.398 119.098 115.700 0.002 0.000 2.563 120 S HA 0.185 4.658 4.470 0.006 0.000 0.284 120 S C 1.447 176.050 174.600 0.005 0.000 1.331 120 S CA 0.225 58.426 58.200 0.003 0.000 1.047 120 S CB 1.136 64.340 63.200 0.006 0.000 0.859 120 S HN 1.029 nan 8.310 nan 0.000 0.514 121 E N 2.709 122.911 120.200 0.003 0.000 2.130 121 E HA -0.229 4.125 4.350 0.006 0.000 0.196 121 E C 2.295 178.900 176.600 0.009 0.000 0.998 121 E CA 2.378 58.780 56.400 0.003 0.000 0.806 121 E CB -2.221 27.480 29.700 0.002 0.000 0.738 121 E HN 1.054 nan 8.360 nan 0.000 0.459 122 N N 0.834 119.542 118.700 0.014 0.000 2.166 122 N HA -0.087 4.656 4.740 0.006 0.000 0.186 122 N C 2.099 177.626 175.510 0.029 0.000 1.019 122 N CA 1.736 54.799 53.050 0.022 0.000 0.856 122 N CB -0.408 38.094 38.487 0.025 0.000 0.993 122 N HN 0.425 nan 8.380 nan 0.000 0.426 123 I N 0.749 121.337 120.570 0.029 0.000 2.202 123 I HA -0.116 4.058 4.170 0.006 0.000 0.242 123 I C 2.418 178.552 176.117 0.029 0.000 1.091 123 I CA 0.915 62.240 61.300 0.042 0.000 1.368 123 I CB -1.210 36.816 38.000 0.044 0.000 1.058 123 I HN 0.208 nan 8.210 nan 0.000 0.410 124 V N 1.723 121.645 119.914 0.015 0.000 2.392 124 V HA -0.310 3.813 4.120 0.006 0.000 0.249 124 V C 3.087 179.173 176.094 -0.013 0.000 1.059 124 V CA 2.687 64.987 62.300 0.000 0.000 1.051 124 V CB -1.461 30.359 31.823 -0.005 0.000 0.658 124 V HN 0.590 nan 8.190 nan 0.000 0.455 125 K N -0.784 119.613 120.400 -0.006 0.000 2.155 125 K HA -0.033 4.290 4.320 0.006 0.000 0.203 125 K C 1.921 178.502 176.600 -0.031 0.000 1.052 125 K CA 1.697 57.978 56.287 -0.010 0.000 0.948 125 K CB -0.578 31.927 32.500 0.007 0.000 0.728 125 K HN 0.500 nan 8.250 nan 0.000 0.448 126 M N -0.422 119.165 119.600 -0.022 0.000 2.175 126 M HA 0.043 4.527 4.480 0.006 0.000 0.264 126 M C 2.170 178.254 176.300 -0.361 0.000 1.063 126 M CA 1.368 56.644 55.300 -0.040 0.000 1.119 126 M CB -0.042 32.611 32.600 0.088 0.000 1.377 126 M HN 0.287 nan 8.290 nan 0.000 0.415 127 L N -0.918 120.095 121.223 -0.348 0.000 2.298 127 L HA -0.020 4.323 4.340 0.006 0.000 0.209 127 L C 2.480 179.090 176.870 -0.434 0.000 1.084 127 L CA 0.587 55.074 54.840 -0.589 0.000 0.816 127 L CB -0.184 41.875 42.059 -0.000 0.000 0.967 127 L HN 0.283 nan 8.230 nan 0.000 0.460 128 S N -0.541 115.066 115.700 -0.154 0.000 2.571 128 S HA -0.040 4.433 4.470 0.006 0.000 0.245 128 S C -1.167 173.432 174.600 -0.002 0.000 0.976 128 S CA 0.488 58.691 58.200 0.006 0.000 0.954 128 S CB -1.084 62.109 63.200 -0.012 0.000 0.756 128 S HN 0.275 nan 8.310 nan 0.000 0.535 129 P HA 0.265 nan 4.420 nan 0.000 0.244 129 P C 0.346 177.791 177.300 0.243 0.000 1.191 129 P CA 0.251 63.387 63.100 0.060 0.000 0.829 129 P CB -0.019 31.763 31.700 0.137 0.000 1.008 130 F N -1.056 118.797 119.950 -0.162 0.000 2.664 130 F HA 0.352 4.882 4.527 0.005 0.000 0.301 130 F C 0.203 175.497 175.800 -0.845 0.000 1.126 130 F CA -1.073 56.630 58.000 -0.496 0.000 1.373 130 F CB -1.318 37.265 39.000 -0.694 0.000 1.042 130 F HN -0.212 nan 8.300 nan 0.000 0.535 131 F N -0.581 119.455 119.950 0.143 0.000 2.608 131 F HA 0.415 4.945 4.527 0.005 0.000 0.309 131 F C -1.841 173.980 175.800 0.035 0.000 1.103 131 F CA -2.296 55.756 58.000 0.086 0.000 0.954 131 F CB 1.242 40.277 39.000 0.057 0.000 1.267 131 F HN -0.344 nan 8.300 nan 0.000 0.444 132 P HA -0.043 nan 4.420 nan 0.000 0.214 132 P C -0.361 176.986 177.300 0.078 0.000 1.162 132 P CA 1.177 64.333 63.100 0.094 0.000 0.879 132 P CB 0.401 32.147 31.700 0.076 0.000 0.786 133 V N -0.214 119.747 119.914 0.078 0.000 2.789 133 V HA 0.435 4.558 4.120 0.006 0.000 0.311 133 V C -0.589 175.471 176.094 -0.057 0.000 1.073 133 V CA -0.793 61.508 62.300 0.001 0.000 0.921 133 V CB 2.515 34.317 31.823 -0.034 0.000 1.009 133 V HN -0.101 nan 8.190 nan 0.000 0.426 134 L N 3.128 124.291 121.223 -0.100 0.000 2.372 134 L HA 0.654 4.997 4.340 0.006 0.000 0.274 134 L C -0.468 176.285 176.870 -0.195 0.000 0.988 134 L CA -0.120 54.608 54.840 -0.187 0.000 0.833 134 L CB 1.612 43.606 42.059 -0.108 0.000 1.236 134 L HN 0.865 nan 8.230 nan 0.000 0.410 135 E N 4.728 124.743 120.200 -0.307 0.000 2.179 135 E HA 0.426 4.780 4.350 0.006 0.000 0.275 135 E C -1.459 175.098 176.600 -0.073 0.000 0.945 135 E CA -0.852 55.425 56.400 -0.205 0.000 0.792 135 E CB 1.334 30.855 29.700 -0.298 0.000 1.125 135 E HN 0.447 nan 8.360 nan 0.000 0.397 136 L N 5.073 126.284 121.223 -0.021 0.000 2.275 136 L HA 0.394 4.737 4.340 0.006 0.000 0.288 136 L C 0.047 176.928 176.870 0.019 0.000 1.046 136 L CA -0.771 54.069 54.840 -0.000 0.000 0.805 136 L CB 0.501 42.545 42.059 -0.025 0.000 1.193 136 L HN 0.437 nan 8.230 nan 0.000 0.426 137 V N 0.960 120.872 119.914 -0.003 0.000 2.919 137 V HA 0.534 4.657 4.120 0.006 0.000 0.316 137 V C 0.862 176.872 176.094 -0.141 0.000 1.077 137 V CA -0.826 61.453 62.300 -0.034 0.000 0.977 137 V CB 1.800 33.637 31.823 0.025 0.000 1.039 137 V HN 0.836 nan 8.190 nan 0.000 0.441 138 N N 1.243 119.879 118.700 -0.107 0.000 2.463 138 N HA 0.060 4.803 4.740 0.006 0.000 0.181 138 N C 0.422 175.835 175.510 -0.162 0.000 1.078 138 N CA 0.526 53.504 53.050 -0.120 0.000 0.902 138 N CB 0.382 38.829 38.487 -0.067 0.000 0.970 138 N HN 1.002 nan 8.380 nan 0.000 0.451 139 S N -1.204 114.379 115.700 -0.194 0.000 2.552 139 S HA 0.343 4.817 4.470 0.006 0.000 0.272 139 S C -0.812 173.688 174.600 -0.166 0.000 1.150 139 S CA -0.866 57.217 58.200 -0.194 0.000 0.849 139 S CB 0.438 63.599 63.200 -0.064 0.000 1.113 139 S HN -0.013 nan 8.310 nan 0.000 0.458 140 F N 1.471 121.410 119.950 -0.018 0.000 2.765 140 F HA 0.476 5.006 4.527 0.005 0.000 0.302 140 F C 1.413 177.191 175.800 -0.037 0.000 1.111 140 F CA -0.136 57.835 58.000 -0.048 0.000 1.359 140 F CB 0.437 39.403 39.000 -0.058 0.000 1.097 140 F HN 0.638 nan 8.300 nan 0.000 0.577 141 S N 0.880 116.665 115.700 0.141 0.000 2.707 141 S HA 0.583 5.056 4.470 0.006 0.000 0.312 141 S C -2.253 172.378 174.600 0.053 0.000 1.116 141 S CA -1.317 56.938 58.200 0.092 0.000 1.078 141 S CB 0.523 63.784 63.200 0.100 0.000 0.997 141 S HN -0.125 nan 8.310 nan 0.000 0.477 142 P HA 0.370 nan 4.420 nan 0.000 0.277 142 P C -0.602 176.726 177.300 0.047 0.000 1.276 142 P CA -0.657 62.465 63.100 0.038 0.000 0.788 142 P CB 0.397 32.111 31.700 0.022 0.000 1.114 143 L N 0.309 121.550 121.223 0.030 0.000 2.456 143 L HA 0.333 4.676 4.340 0.006 0.000 0.257 143 L C -1.658 175.228 176.870 0.027 0.000 1.162 143 L CA -1.719 53.129 54.840 0.015 0.000 0.808 143 L CB -0.379 41.669 42.059 -0.018 0.000 1.136 143 L HN 0.357 nan 8.230 nan 0.000 0.466 147 R N 1.069 120.973 120.500 -0.992 0.000 2.428 147 R HA 0.565 4.909 4.340 0.006 0.000 0.294 147 R C -0.944 174.714 176.300 -1.070 0.000 1.000 147 R CA -0.329 55.099 56.100 -1.121 0.000 0.960 147 R CB 0.780 30.075 30.300 -1.674 0.000 1.076 147 R HN 0.168 nan 8.270 nan 0.000 0.475 148 F N 1.213 121.036 119.950 -0.212 0.000 2.507 148 F HA 0.364 4.895 4.527 0.006 0.000 0.325 148 F C 0.527 176.420 175.800 0.156 0.000 1.116 148 F CA -0.773 57.227 58.000 -0.000 0.000 0.930 148 F CB 1.118 40.121 39.000 0.005 0.000 1.146 148 F HN 0.476 nan 8.300 nan 0.000 0.447 149 F N 1.243 121.479 119.950 0.475 0.000 2.317 149 F HA 0.106 4.636 4.527 0.005 0.000 0.293 149 F C 0.876 176.800 175.800 0.206 0.000 1.085 149 F CA 0.385 58.555 58.000 0.283 0.000 1.390 149 F CB 0.308 39.428 39.000 0.200 0.000 1.077 149 F HN 0.346 nan 8.300 nan 0.000 0.517 150 K N -0.635 120.022 120.400 0.428 0.000 2.615 150 K HA 0.556 4.879 4.320 0.006 0.000 0.291 150 K C -1.734 175.005 176.600 0.233 0.000 1.017 150 K CA -0.861 55.590 56.287 0.273 0.000 0.882 150 K CB 1.435 34.078 32.500 0.239 0.000 1.522 150 K HN -0.067 nan 8.250 nan 0.000 0.412 151 L N 0.326 121.639 121.223 0.151 0.000 2.303 151 L HA 0.640 4.983 4.340 0.006 0.000 0.266 151 L C -0.638 176.332 176.870 0.168 0.000 1.011 151 L CA -1.156 53.755 54.840 0.117 0.000 0.818 151 L CB 2.302 44.366 42.059 0.007 0.000 1.326 151 L HN 0.748 nan 8.230 nan 0.000 0.435 152 T N 2.069 116.745 114.554 0.204 0.000 2.881 152 T HA 0.578 4.931 4.350 0.006 0.000 0.290 152 T C -0.520 174.312 174.700 0.221 0.000 1.000 152 T CA -0.469 61.779 62.100 0.248 0.000 0.978 152 T CB 1.664 70.750 68.868 0.364 0.000 0.997 152 T HN 0.274 nan 8.240 nan 0.000 0.443 153 L N 2.835 124.171 121.223 0.188 0.000 2.307 153 L HA 0.530 4.873 4.340 0.006 0.000 0.284 153 L C 0.281 177.237 176.870 0.144 0.000 1.023 153 L CA -0.804 54.115 54.840 0.132 0.000 0.810 153 L CB 1.667 43.756 42.059 0.049 0.000 1.231 153 L HN 0.497 nan 8.230 nan 0.000 0.423 154 Q N 3.783 123.638 119.800 0.092 0.000 2.314 154 Q HA 0.588 4.932 4.340 0.006 0.000 0.259 154 Q C -1.165 174.761 176.000 -0.124 0.000 0.951 154 Q CA -0.496 55.254 55.803 -0.089 0.000 0.909 154 Q CB 1.820 30.534 28.738 -0.039 0.000 1.236 154 Q HN 0.587 nan 8.270 nan 0.000 0.444 155 V N 0.309 120.096 119.914 -0.211 0.000 3.159 155 V HA 0.556 4.679 4.120 0.006 0.000 0.308 155 V C -0.967 175.002 176.094 -0.209 0.000 1.190 155 V CA -1.327 60.876 62.300 -0.162 0.000 1.037 155 V CB 1.812 33.548 31.823 -0.145 0.000 1.060 155 V HN 0.673 nan 8.190 nan 0.000 0.437 156 K N 1.076 121.382 120.400 -0.157 0.000 2.451 156 K HA 0.101 4.424 4.320 0.006 0.000 0.280 156 K C 0.976 177.427 176.600 -0.248 0.000 1.020 156 K CA 0.320 56.504 56.287 -0.172 0.000 1.008 156 K CB 0.883 33.325 32.500 -0.097 0.000 0.917 156 K HN 0.909 nan 8.250 nan 0.000 0.478 157 E N 3.302 123.254 120.200 -0.414 0.000 2.171 157 E HA -0.250 4.103 4.350 0.006 0.000 0.197 157 E C 1.300 177.743 176.600 -0.262 0.000 0.997 157 E CA 1.772 57.861 56.400 -0.518 0.000 0.810 157 E CB 0.147 29.170 29.700 -1.130 0.000 0.738 157 E HN 0.634 nan 8.360 nan 0.000 0.467 158 E N -0.026 120.072 120.200 -0.169 0.000 2.427 158 E HA -0.136 4.217 4.350 0.006 0.000 0.196 158 E C 0.994 177.551 176.600 -0.070 0.000 1.028 158 E CA 0.802 57.151 56.400 -0.084 0.000 0.864 158 E CB -0.046 29.631 29.700 -0.038 0.000 0.813 158 E HN 0.418 nan 8.360 nan 0.000 0.514 159 E N 0.670 120.815 120.200 -0.092 0.000 2.481 159 E HA 0.061 4.414 4.350 0.006 0.000 0.198 159 E C 1.599 178.129 176.600 -0.116 0.000 1.027 159 E CA 0.011 56.364 56.400 -0.078 0.000 0.900 159 E CB 0.473 30.137 29.700 -0.060 0.000 0.993 159 E HN 0.125 nan 8.360 nan 0.000 0.482 160 S N 1.155 116.780 115.700 -0.126 0.000 2.353 160 S HA -0.230 4.244 4.470 0.006 0.000 0.222 160 S C 2.157 176.697 174.600 -0.100 0.000 1.035 160 S CA 1.513 59.637 58.200 -0.127 0.000 1.025 160 S CB -0.096 63.027 63.200 -0.129 0.000 0.902 160 S HN 0.366 nan 8.310 nan 0.000 0.440 161 A N 1.065 123.843 122.820 -0.070 0.000 1.883 161 A HA -0.214 4.109 4.320 0.006 0.000 0.217 161 A C 2.227 179.782 177.584 -0.048 0.000 1.186 161 A CA 2.054 54.064 52.037 -0.045 0.000 0.624 161 A CB -1.150 17.834 19.000 -0.026 0.000 0.822 161 A HN 0.780 nan 8.150 nan 0.000 0.444 162 Q N -0.491 119.277 119.800 -0.054 0.000 2.096 162 Q HA -0.164 4.179 4.340 0.006 0.000 0.204 162 Q C 1.938 177.872 176.000 -0.111 0.000 0.982 162 Q CA 1.900 57.680 55.803 -0.039 0.000 0.850 162 Q CB -0.230 28.505 28.738 -0.005 0.000 0.901 162 Q HN 0.725 nan 8.270 nan 0.000 0.422 163 I N -0.071 120.349 120.570 -0.250 0.000 2.406 163 I HA -0.234 3.939 4.170 0.006 0.000 0.249 163 I C 2.419 178.415 176.117 -0.200 0.000 1.122 163 I CA 0.630 61.651 61.300 -0.464 0.000 1.431 163 I CB -0.122 37.540 38.000 -0.563 0.000 1.087 163 I HN 0.307 nan 8.210 nan 0.000 0.424 164 M N 0.408 119.941 119.600 -0.112 0.000 2.117 164 M HA -0.241 4.242 4.480 0.006 0.000 0.262 164 M C 2.404 178.702 176.300 -0.002 0.000 1.065 164 M CA 1.771 57.047 55.300 -0.040 0.000 1.114 164 M CB -0.382 32.202 32.600 -0.027 0.000 1.361 164 M HN 0.111 nan 8.290 nan 0.000 0.408 165 K N 0.609 121.010 120.400 0.001 0.000 2.057 165 K HA -0.110 4.213 4.320 0.006 0.000 0.206 165 K C 1.908 178.552 176.600 0.074 0.000 1.050 165 K CA 1.421 57.728 56.287 0.033 0.000 0.935 165 K CB -0.101 32.420 32.500 0.034 0.000 0.715 165 K HN 0.243 nan 8.250 nan 0.000 0.439 166 A N 1.213 124.096 122.820 0.105 0.000 1.908 166 A HA -0.151 4.173 4.320 0.006 0.000 0.218 166 A C 2.088 179.803 177.584 0.218 0.000 1.181 166 A CA 1.605 53.789 52.037 0.245 0.000 0.627 166 A CB -0.592 18.645 19.000 0.395 0.000 0.818 166 A HN 0.373 nan 8.150 nan 0.000 0.445 167 I N -0.330 120.333 120.570 0.155 0.000 2.179 167 I HA -0.263 3.910 4.170 0.006 0.000 0.242 167 I C 2.912 179.070 176.117 0.067 0.000 1.088 167 I CA 1.104 62.468 61.300 0.107 0.000 1.357 167 I CB -0.263 37.788 38.000 0.084 0.000 1.051 167 I HN 0.340 nan 8.210 nan 0.000 0.409 168 A N -0.172 122.681 122.820 0.054 0.000 2.070 168 A HA -0.208 4.115 4.320 0.006 0.000 0.220 168 A C 1.675 179.278 177.584 0.032 0.000 1.159 168 A CA 1.835 53.894 52.037 0.037 0.000 0.656 168 A CB -0.421 18.596 19.000 0.030 0.000 0.800 168 A HN 0.351 nan 8.150 nan 0.000 0.453 169 D N -2.534 117.895 120.400 0.048 0.000 2.339 169 D HA 0.147 4.790 4.640 0.006 0.000 0.217 169 D C 0.033 176.349 176.300 0.027 0.000 1.050 169 D CA 0.065 54.089 54.000 0.041 0.000 0.856 169 D CB -0.039 40.804 40.800 0.071 0.000 0.922 169 D HN 0.471 nan 8.370 nan 0.000 0.518 170 Y N 2.018 122.205 120.300 -0.189 0.000 2.334 170 Y HA 0.091 4.644 4.550 0.005 0.000 0.325 170 Y C 1.719 177.496 175.900 -0.204 0.000 1.308 170 Y CA -0.907 56.993 58.100 -0.333 0.000 1.389 170 Y CB 0.925 38.993 38.460 -0.654 0.000 1.328 170 Y HN -0.219 nan 8.280 nan 0.000 0.532 171 K N -1.212 118.582 120.400 -1.010 0.000 2.280 171 K HA -0.114 4.209 4.320 0.006 0.000 0.202 171 K C 0.861 177.227 176.600 -0.389 0.000 1.047 171 K CA 1.788 57.692 56.287 -0.639 0.000 0.942 171 K CB -0.639 31.447 32.500 -0.690 0.000 0.739 171 K HN 0.687 nan 8.250 nan 0.000 0.457 172 T N -1.820 112.545 114.554 -0.315 0.000 3.252 172 T HA 0.042 4.395 4.350 0.006 0.000 0.250 172 T C 1.681 176.352 174.700 -0.048 0.000 1.123 172 T CA 0.441 62.485 62.100 -0.092 0.000 1.006 172 T CB 0.280 69.174 68.868 0.044 0.000 0.992 172 T HN 0.227 nan 8.240 nan 0.000 0.547 173 S N 2.289 117.947 115.700 -0.069 0.000 2.392 173 S HA -0.284 4.189 4.470 0.006 0.000 0.232 173 S C 2.163 176.747 174.600 -0.028 0.000 1.041 173 S CA 1.987 60.167 58.200 -0.033 0.000 1.026 173 S CB -0.432 62.743 63.200 -0.042 0.000 0.845 173 S HN 0.903 nan 8.310 nan 0.000 0.465 174 Q N -0.921 118.854 119.800 -0.040 0.000 2.435 174 Q HA 0.065 4.408 4.340 0.006 0.000 0.207 174 Q C 1.915 177.894 176.000 -0.035 0.000 0.956 174 Q CA 0.628 56.410 55.803 -0.035 0.000 0.917 174 Q CB 0.030 28.744 28.738 -0.039 0.000 0.997 174 Q HN 0.368 nan 8.270 nan 0.000 0.497 175 R N -0.139 120.343 120.500 -0.029 0.000 2.191 175 R HA 0.368 4.711 4.340 0.006 0.000 0.196 175 R C 0.255 176.546 176.300 -0.015 0.000 0.991 175 R CA 0.315 56.399 56.100 -0.026 0.000 1.075 175 R CB 0.613 30.902 30.300 -0.017 0.000 1.040 175 R HN 0.195 nan 8.270 nan 0.000 0.526 176 L N 1.000 122.225 121.223 0.003 0.000 2.365 176 L HA 0.603 4.946 4.340 0.006 0.000 0.273 176 L C -0.850 176.035 176.870 0.026 0.000 1.000 176 L CA -0.894 53.959 54.840 0.021 0.000 0.819 176 L CB 2.728 44.814 42.059 0.045 0.000 1.284 176 L HN -0.277 nan 8.230 nan 0.000 0.418 177 V N 1.219 121.150 119.914 0.029 0.000 3.012 177 V HA 0.764 4.888 4.120 0.006 0.000 0.307 177 V C -0.162 175.957 176.094 0.040 0.000 1.166 177 V CA -0.252 62.068 62.300 0.033 0.000 0.974 177 V CB 2.430 34.270 31.823 0.029 0.000 1.040 177 V HN 0.799 nan 8.190 nan 0.000 0.428 178 G N 1.773 110.596 108.800 0.038 0.000 2.420 178 G HA2 0.575 4.538 3.960 0.006 0.000 0.284 178 G HA3 0.575 4.538 3.960 0.006 0.000 0.284 178 G C -0.496 174.426 174.900 0.036 0.000 1.177 178 G CA -0.063 45.060 45.100 0.037 0.000 0.841 178 G HN 0.904 nan 8.290 nan 0.000 0.527 179 T N -0.406 114.174 114.554 0.043 0.000 2.971 179 T HA 0.559 4.912 4.350 0.006 0.000 0.304 179 T C 0.084 174.810 174.700 0.043 0.000 1.038 179 T CA -0.045 62.078 62.100 0.039 0.000 1.007 179 T CB 0.971 69.869 68.868 0.050 0.000 1.055 179 T HN 1.069 nan 8.240 nan 0.000 0.451 180 A N 3.334 126.174 122.820 0.034 0.000 2.515 180 A HA 0.450 4.773 4.320 0.006 0.000 0.263 180 A C 1.144 178.762 177.584 0.057 0.000 1.096 180 A CA 0.290 52.354 52.037 0.045 0.000 0.769 180 A CB -0.294 18.725 19.000 0.032 0.000 1.040 180 A HN 1.155 nan 8.150 nan 0.000 0.505 181 S N 1.762 117.509 115.700 0.077 0.000 2.588 181 S HA 0.571 5.044 4.470 0.006 0.000 0.245 181 S C 0.516 175.151 174.600 0.058 0.000 1.021 181 S CA 0.152 58.382 58.200 0.049 0.000 1.006 181 S CB -0.489 62.725 63.200 0.024 0.000 0.830 181 S HN 2.319 nan 8.310 nan 0.000 0.468 182 G N 0.880 109.757 108.800 0.128 0.000 2.347 182 G HA2 0.242 4.205 3.960 0.006 0.000 0.321 182 G HA3 0.242 4.205 3.960 0.006 0.000 0.321 182 G C -1.181 173.893 174.900 0.290 0.000 1.412 182 G CA -1.215 44.005 45.100 0.201 0.000 0.990 182 G HN 0.297 nan 8.290 nan 0.000 0.637 183 F N 1.980 122.035 119.950 0.175 0.000 2.557 183 F HA 0.412 4.941 4.527 0.004 0.000 0.384 183 F C 1.474 177.326 175.800 0.086 0.000 1.057 183 F CA 1.947 60.017 58.000 0.117 0.000 1.169 183 F CB 0.505 39.559 39.000 0.090 0.000 1.070 183 F HN 1.975 nan 8.300 nan 0.000 0.554 184 G N 3.978 112.509 108.800 -0.448 0.000 2.136 184 G HA2 -0.315 3.648 3.960 0.006 0.000 0.242 184 G HA3 -0.315 3.648 3.960 0.006 0.000 0.242 184 G C -0.698 173.873 174.900 -0.549 0.000 0.989 184 G CA 0.073 44.877 45.100 -0.492 0.000 0.682 184 G HN 0.698 nan 8.290 nan 0.000 0.522 185 Y N -1.154 119.130 120.300 -0.028 0.000 2.477 185 Y HA 0.721 5.274 4.550 0.006 0.000 0.347 185 Y C 0.348 176.251 175.900 0.005 0.000 0.981 185 Y CA -1.172 56.944 58.100 0.026 0.000 1.033 185 Y CB 1.837 40.338 38.460 0.068 0.000 1.245 185 Y HN 0.092 nan 8.280 nan 0.000 0.455 186 I N 3.128 123.805 120.570 0.179 0.000 2.447 186 I HA 0.274 4.447 4.170 0.006 0.000 0.287 186 I C -1.275 174.921 176.117 0.130 0.000 1.023 186 I CA -0.753 60.611 61.300 0.106 0.000 1.083 186 I CB 1.606 39.628 38.000 0.037 0.000 1.245 186 I HN 0.523 nan 8.210 nan 0.000 0.434 187 D N 7.010 127.476 120.400 0.109 0.000 2.225 187 D HA 0.428 5.071 4.640 0.006 0.000 0.248 187 D C -0.127 176.225 176.300 0.087 0.000 1.096 187 D CA 0.024 54.089 54.000 0.108 0.000 0.863 187 D CB 1.920 42.774 40.800 0.091 0.000 1.156 187 D HN 0.292 nan 8.370 nan 0.000 0.450 188 I N 4.402 125.026 120.570 0.090 0.000 2.287 188 I HA 0.235 4.409 4.170 0.006 0.000 0.290 188 I C 0.458 176.621 176.117 0.077 0.000 1.069 188 I CA -0.551 60.793 61.300 0.072 0.000 1.237 188 I CB 0.073 38.111 38.000 0.064 0.000 1.418 188 I HN 0.180 nan 8.210 nan 0.000 0.481 189 I N 1.527 122.134 120.570 0.063 0.000 2.947 189 I HA 0.484 4.657 4.170 0.006 0.000 0.314 189 I C 0.385 176.515 176.117 0.021 0.000 1.028 189 I CA -0.736 60.596 61.300 0.053 0.000 1.077 189 I CB 1.254 39.278 38.000 0.040 0.000 1.274 189 I HN 0.169 nan 8.210 nan 0.000 0.485 190 T N 2.762 117.313 114.554 -0.004 0.000 2.829 190 T HA 0.009 4.362 4.350 0.006 0.000 0.293 190 T C 0.269 174.908 174.700 -0.103 0.000 0.970 190 T CA -0.002 62.066 62.100 -0.054 0.000 1.168 190 T CB -0.183 68.631 68.868 -0.090 0.000 0.911 190 T HN 0.493 nan 8.240 nan 0.000 0.535 191 K N 2.303 122.657 120.400 -0.077 0.000 2.491 191 K HA 0.107 4.431 4.320 0.006 0.000 0.279 191 K C 1.424 177.928 176.600 -0.159 0.000 1.026 191 K CA 1.125 57.368 56.287 -0.073 0.000 1.070 191 K CB -0.200 32.274 32.500 -0.044 0.000 0.887 191 K HN 0.934 nan 8.250 nan 0.000 0.481 192 G N 3.065 111.779 108.800 -0.144 0.000 2.241 192 G HA2 -0.233 3.731 3.960 0.006 0.000 0.244 192 G HA3 -0.233 3.731 3.960 0.006 0.000 0.244 192 G C -0.067 174.401 174.900 -0.719 0.000 0.998 192 G CA -0.054 44.856 45.100 -0.317 0.000 0.621 192 G HN 0.501 nan 8.290 nan 0.000 0.519 193 L N 3.260 124.127 121.223 -0.594 0.000 2.648 193 L HA 0.464 4.807 4.340 0.006 0.000 0.238 193 L C 0.936 177.659 176.870 -0.245 0.000 1.316 193 L CA -0.681 53.742 54.840 -0.695 0.000 1.241 193 L CB -1.104 40.582 42.059 -0.620 0.000 1.499 193 L HN 0.587 nan 8.230 nan 0.000 0.411 194 H N -2.512 116.577 119.070 0.030 0.000 2.585 194 H HA 0.485 5.045 4.556 0.006 0.000 0.338 194 H C 0.826 176.248 175.328 0.157 0.000 1.295 194 H CA -0.990 55.107 56.048 0.081 0.000 1.356 194 H CB 0.610 30.406 29.762 0.056 0.000 1.736 194 H HN -0.013 nan 8.280 nan 0.000 0.629 195 K N -0.015 120.574 120.400 0.315 0.000 2.211 195 K HA -0.070 4.253 4.320 0.006 0.000 0.203 195 K C 2.139 178.872 176.600 0.221 0.000 1.050 195 K CA 1.150 57.558 56.287 0.202 0.000 0.945 195 K CB -0.312 32.255 32.500 0.111 0.000 0.732 195 K HN 0.804 nan 8.250 nan 0.000 0.451 196 G N 0.944 109.957 108.800 0.355 0.000 2.421 196 G HA2 -0.279 3.685 3.960 0.006 0.000 0.216 196 G HA3 -0.279 3.685 3.960 0.006 0.000 0.216 196 G C 1.257 176.315 174.900 0.263 0.000 1.171 196 G CA 0.657 45.926 45.100 0.282 0.000 0.775 196 G HN 0.467 nan 8.290 nan 0.000 0.543 197 W N 1.900 123.274 121.300 0.124 0.000 2.338 197 W HA -0.026 4.637 4.660 0.005 0.000 0.304 197 W C 2.731 179.194 176.519 -0.094 0.000 1.212 197 W CA 2.456 59.731 57.345 -0.116 0.000 1.264 197 W CB -0.142 29.077 29.460 -0.402 0.000 1.142 197 W HN 0.275 nan 8.180 nan 0.000 0.512 198 A N 0.183 123.061 122.820 0.097 0.000 1.858 198 A HA -0.205 4.118 4.320 0.006 0.000 0.216 198 A C 1.988 179.405 177.584 -0.279 0.000 1.190 198 A CA 1.809 53.771 52.037 -0.125 0.000 0.617 198 A CB -1.201 17.843 19.000 0.072 0.000 0.827 198 A HN 0.312 nan 8.150 nan 0.000 0.443 199 L N -0.066 121.072 121.223 -0.142 0.000 2.079 199 L HA -0.221 4.122 4.340 0.006 0.000 0.210 199 L C 2.703 179.449 176.870 -0.207 0.000 1.081 199 L CA 2.005 56.759 54.840 -0.143 0.000 0.752 199 L CB -1.642 40.389 42.059 -0.046 0.000 0.896 199 L HN 0.562 nan 8.230 nan 0.000 0.433 200 Q N -1.019 118.644 119.800 -0.228 0.000 2.061 200 Q HA -0.245 4.098 4.340 0.006 0.000 0.204 200 Q C 2.147 177.914 176.000 -0.389 0.000 0.984 200 Q CA 1.319 56.968 55.803 -0.257 0.000 0.846 200 Q CB -0.098 28.495 28.738 -0.241 0.000 0.902 200 Q HN 0.513 nan 8.270 nan 0.000 0.421 201 Q N 0.350 119.781 119.800 -0.614 0.000 2.135 201 Q HA -0.135 4.208 4.340 0.006 0.000 0.204 201 Q C 2.179 177.841 176.000 -0.564 0.000 0.981 201 Q CA 1.216 56.633 55.803 -0.644 0.000 0.856 201 Q CB -0.214 27.988 28.738 -0.893 0.000 0.902 201 Q HN 0.439 nan 8.270 nan 0.000 0.425 202 L N -0.233 120.630 121.223 -0.601 0.000 2.095 202 L HA -0.117 4.227 4.340 0.006 0.000 0.204 202 L C 2.439 178.835 176.870 -0.790 0.000 1.080 202 L CA 0.506 54.782 54.840 -0.939 0.000 0.759 202 L CB -0.471 41.001 42.059 -0.978 0.000 0.914 202 L HN 0.145 nan 8.230 nan 0.000 0.439 203 L N 0.165 121.203 121.223 -0.309 0.000 2.013 203 L HA -0.289 4.054 4.340 0.006 0.000 0.212 203 L C 2.725 179.525 176.870 -0.116 0.000 1.073 203 L CA 1.649 56.481 54.840 -0.013 0.000 0.753 203 L CB -0.593 41.503 42.059 0.062 0.000 0.890 203 L HN 0.288 nan 8.230 nan 0.000 0.432 204 K N 0.442 120.720 120.400 -0.205 0.000 2.097 204 K HA -0.237 4.086 4.320 0.006 0.000 0.206 204 K C 2.345 178.810 176.600 -0.226 0.000 1.049 204 K CA 1.451 57.626 56.287 -0.186 0.000 0.933 204 K CB -0.039 32.340 32.500 -0.201 0.000 0.717 204 K HN 0.172 nan 8.250 nan 0.000 0.442 205 R N -0.605 119.683 120.500 -0.352 0.000 2.119 205 R HA -0.085 4.259 4.340 0.006 0.000 0.222 205 R C 1.000 177.148 176.300 -0.254 0.000 1.088 205 R CA 1.032 56.921 56.100 -0.351 0.000 0.984 205 R CB -0.014 29.983 30.300 -0.505 0.000 0.884 205 R HN 0.295 nan 8.270 nan 0.000 0.447 206 W N 1.056 122.186 121.300 -0.282 0.000 3.353 206 W HA 0.234 4.897 4.660 0.006 0.000 0.304 206 W C 0.088 176.073 176.519 -0.890 0.000 1.273 206 W CA -0.561 56.468 57.345 -0.527 0.000 1.773 206 W CB -1.094 28.069 29.460 -0.495 0.000 1.095 206 W HN 0.203 nan 8.180 nan 0.000 0.676 207 N N 0.176 118.670 118.700 -0.345 0.000 2.725 207 N HA -0.234 4.510 4.740 0.006 0.000 0.251 207 N C -0.985 174.346 175.510 -0.298 0.000 1.031 207 N CA 0.666 53.548 53.050 -0.280 0.000 0.720 207 N CB -1.481 36.874 38.487 -0.219 0.000 0.930 207 N HN -0.173 nan 8.380 nan 0.000 0.543 208 F N -1.409 118.620 119.950 0.131 0.000 2.613 208 F HA 0.680 5.210 4.527 0.005 0.000 0.342 208 F C 1.337 177.292 175.800 0.258 0.000 1.066 208 F CA -0.367 57.756 58.000 0.206 0.000 1.002 208 F CB 0.809 39.949 39.000 0.232 0.000 1.319 208 F HN 0.045 nan 8.300 nan 0.000 0.495 209 T N -3.292 111.657 114.554 0.657 0.000 2.927 209 T HA 0.361 4.714 4.350 0.006 0.000 0.286 209 T C 0.795 175.542 174.700 0.079 0.000 1.040 209 T CA 0.007 62.230 62.100 0.204 0.000 1.010 209 T CB 1.212 70.096 68.868 0.026 0.000 1.177 209 T HN 0.599 nan 8.240 nan 0.000 0.546 210 S N -0.395 115.293 115.700 -0.020 0.000 2.507 210 S HA -0.086 4.387 4.470 0.006 0.000 0.235 210 S C 1.020 175.534 174.600 -0.143 0.000 0.988 210 S CA 0.808 58.978 58.200 -0.051 0.000 0.944 210 S CB -0.697 62.467 63.200 -0.060 0.000 0.762 210 S HN 0.706 nan 8.310 nan 0.000 0.526 211 D N 1.705 121.937 120.400 -0.281 0.000 2.312 211 D HA -0.023 4.620 4.640 0.006 0.000 0.211 211 D C 0.990 177.145 176.300 -0.242 0.000 0.964 211 D CA 1.008 54.799 54.000 -0.348 0.000 0.877 211 D CB -0.290 40.275 40.800 -0.391 0.000 0.924 211 D HN 0.755 nan 8.370 nan 0.000 0.515 212 H N -0.988 118.123 119.070 0.068 0.000 2.586 212 H HA 0.222 4.781 4.556 0.006 0.000 0.273 212 H C 0.190 175.536 175.328 0.029 0.000 0.997 212 H CA -0.533 55.535 56.048 0.035 0.000 1.177 212 H CB 0.491 30.176 29.762 -0.128 0.000 1.471 212 H HN -0.046 nan 8.280 nan 0.000 0.538 213 L N 1.946 123.247 121.223 0.129 0.000 2.276 213 L HA 0.276 4.619 4.340 0.006 0.000 0.286 213 L C -0.352 176.591 176.870 0.122 0.000 1.061 213 L CA -0.264 54.632 54.840 0.093 0.000 0.807 213 L CB 0.792 42.883 42.059 0.054 0.000 1.177 213 L HN 0.193 nan 8.230 nan 0.000 0.429 214 M N 5.516 125.150 119.600 0.056 0.000 2.294 214 M HA 0.794 5.278 4.480 0.006 0.000 0.335 214 M C -1.283 174.974 176.300 -0.072 0.000 1.079 214 M CA -0.366 54.944 55.300 0.017 0.000 0.982 214 M CB 1.510 34.065 32.600 -0.076 0.000 1.651 214 M HN 0.771 nan 8.290 nan 0.000 0.437 215 A N 4.369 127.087 122.820 -0.170 0.000 2.520 215 A HA 0.821 5.144 4.320 0.006 0.000 0.298 215 A C -2.053 175.363 177.584 -0.280 0.000 1.051 215 A CA -0.520 51.435 52.037 -0.136 0.000 0.690 215 A CB 1.170 20.147 19.000 -0.039 0.000 1.281 215 A HN 0.801 nan 8.150 nan 0.000 0.402 216 F N 0.792 120.795 119.950 0.089 0.000 2.520 216 F HA 0.783 5.313 4.527 0.005 0.000 0.322 216 F C 0.824 176.668 175.800 0.074 0.000 1.103 216 F CA -0.013 58.057 58.000 0.115 0.000 0.926 216 F CB 2.876 41.928 39.000 0.087 0.000 1.154 216 F HN 0.899 nan 8.300 nan 0.000 0.453 217 G N 0.834 109.782 108.800 0.246 0.000 2.660 217 G HA2 0.453 4.417 3.960 0.006 0.000 0.290 217 G HA3 0.453 4.417 3.960 0.006 0.000 0.290 217 G C -1.416 173.564 174.900 0.133 0.000 1.432 217 G CA -0.706 44.485 45.100 0.151 0.000 0.807 217 G HN 0.592 nan 8.290 nan 0.000 0.485 218 D N -1.168 119.289 120.400 0.094 0.000 2.516 218 D HA 0.276 4.919 4.640 0.006 0.000 0.241 218 D C 0.651 176.990 176.300 0.065 0.000 1.246 218 D CA 0.530 54.579 54.000 0.081 0.000 0.808 218 D CB 0.713 41.558 40.800 0.075 0.000 1.147 218 D HN 0.840 nan 8.370 nan 0.000 0.527 219 G N -0.861 107.973 108.800 0.057 0.000 2.658 219 G HA2 0.486 4.449 3.960 0.006 0.000 0.292 219 G HA3 0.486 4.449 3.960 0.006 0.000 0.292 219 G C 0.854 175.778 174.900 0.040 0.000 1.320 219 G CA -0.337 44.794 45.100 0.052 0.000 0.933 219 G HN -0.003 nan 8.290 nan 0.000 0.476 220 G N 0.743 109.567 108.800 0.039 0.000 2.469 220 G HA2 -0.246 3.717 3.960 0.006 0.000 0.219 220 G HA3 -0.246 3.717 3.960 0.006 0.000 0.219 220 G C 1.434 176.343 174.900 0.014 0.000 1.150 220 G CA 1.430 46.545 45.100 0.024 0.000 0.763 220 G HN 0.743 nan 8.290 nan 0.000 0.561 221 N N 0.924 119.638 118.700 0.024 0.000 2.571 221 N HA -0.023 4.721 4.740 0.006 0.000 0.189 221 N C 0.590 176.114 175.510 0.025 0.000 1.154 221 N CA 0.990 54.056 53.050 0.026 0.000 0.907 221 N CB -0.115 38.393 38.487 0.036 0.000 0.977 221 N HN 0.204 nan 8.380 nan 0.000 0.449 222 D N 0.118 120.531 120.400 0.021 0.000 2.349 222 D HA 0.195 4.839 4.640 0.006 0.000 0.214 222 D C 1.714 178.014 176.300 0.001 0.000 1.063 222 D CA -0.140 53.874 54.000 0.023 0.000 0.847 222 D CB 0.453 41.278 40.800 0.041 0.000 0.933 222 D HN 0.319 nan 8.370 nan 0.000 0.513 223 I N 0.974 121.531 120.570 -0.021 0.000 2.252 223 I HA -0.237 3.937 4.170 0.006 0.000 0.245 223 I C 1.938 178.012 176.117 -0.072 0.000 1.102 223 I CA 1.144 62.420 61.300 -0.041 0.000 1.385 223 I CB 0.083 38.057 38.000 -0.043 0.000 1.064 223 I HN -0.160 nan 8.210 nan 0.000 0.414 224 E N 0.405 120.528 120.200 -0.130 0.000 2.110 224 E HA -0.248 4.105 4.350 0.006 0.000 0.193 224 E C 2.066 178.634 176.600 -0.052 0.000 0.988 224 E CA 1.219 57.518 56.400 -0.169 0.000 0.804 224 E CB -0.276 29.130 29.700 -0.490 0.000 0.745 224 E HN 0.437 nan 8.360 nan 0.000 0.458 225 M N -0.009 119.583 119.600 -0.013 0.000 2.132 225 M HA -0.146 4.337 4.480 0.006 0.000 0.263 225 M C 1.380 177.674 176.300 -0.009 0.000 1.065 225 M CA 1.212 56.520 55.300 0.014 0.000 1.122 225 M CB 0.081 32.699 32.600 0.029 0.000 1.365 225 M HN 0.144 nan 8.290 nan 0.000 0.411 226 L N 0.941 122.154 121.223 -0.016 0.000 2.017 226 L HA -0.165 4.178 4.340 0.006 0.000 0.208 226 L C 2.241 179.082 176.870 -0.048 0.000 1.073 226 L CA 1.900 56.723 54.840 -0.028 0.000 0.745 226 L CB -1.164 40.884 42.059 -0.018 0.000 0.894 226 L HN 0.314 nan 8.230 nan 0.000 0.432 227 K N -0.919 119.451 120.400 -0.050 0.000 2.147 227 K HA -0.200 4.123 4.320 0.006 0.000 0.205 227 K C 1.971 178.537 176.600 -0.057 0.000 1.049 227 K CA 1.115 57.367 56.287 -0.058 0.000 0.936 227 K CB -0.296 32.170 32.500 -0.056 0.000 0.722 227 K HN 0.138 nan 8.250 nan 0.000 0.446 228 L N 0.930 122.128 121.223 -0.041 0.000 2.072 228 L HA 0.032 4.376 4.340 0.006 0.000 0.205 228 L C 0.607 177.443 176.870 -0.057 0.000 1.079 228 L CA 1.026 55.844 54.840 -0.036 0.000 0.752 228 L CB -0.429 41.625 42.059 -0.008 0.000 0.906 228 L HN -0.023 nan 8.230 nan 0.000 0.436 229 A N -0.091 122.695 122.820 -0.057 0.000 2.450 229 A HA 0.116 4.439 4.320 0.006 0.000 0.255 229 A C 1.409 178.912 177.584 -0.134 0.000 1.096 229 A CA 0.093 52.088 52.037 -0.070 0.000 0.778 229 A CB 0.142 19.116 19.000 -0.043 0.000 1.031 229 A HN 0.438 nan 8.150 nan 0.000 0.494 230 K N 1.713 121.982 120.400 -0.219 0.000 2.057 230 K HA -0.130 4.193 4.320 0.006 0.000 0.207 230 K C -0.478 175.841 176.600 -0.467 0.000 1.049 230 K CA 1.428 57.468 56.287 -0.412 0.000 0.931 230 K CB -0.206 31.919 32.500 -0.624 0.000 0.714 230 K HN 0.760 nan 8.250 nan 0.000 0.440 231 Y N 1.918 122.198 120.300 -0.034 0.000 2.817 231 Y HA 0.167 4.720 4.550 0.006 0.000 0.339 231 Y C -0.397 175.417 175.900 -0.144 0.000 1.281 231 Y CA -0.834 57.224 58.100 -0.069 0.000 1.564 231 Y CB 0.177 38.574 38.460 -0.104 0.000 1.628 231 Y HN -0.019 nan 8.280 nan 0.000 0.489 232 S N 0.249 115.907 115.700 -0.070 0.000 2.457 232 S HA 0.543 5.016 4.470 0.006 0.000 0.289 232 S C -1.048 173.420 174.600 -0.220 0.000 1.163 232 S CA -0.728 57.405 58.200 -0.112 0.000 1.078 232 S CB 0.469 63.617 63.200 -0.086 0.000 0.987 232 S HN 0.371 nan 8.310 nan 0.000 0.482 233 Y N 1.286 121.491 120.300 -0.158 0.000 2.328 233 Y HA 0.579 5.132 4.550 0.006 0.000 0.333 233 Y C 0.439 176.364 175.900 0.043 0.000 0.958 233 Y CA -0.775 57.285 58.100 -0.066 0.000 1.167 233 Y CB 1.538 39.839 38.460 -0.265 0.000 1.151 233 Y HN 0.964 nan 8.280 nan 0.000 0.470 234 A N 5.111 128.040 122.820 0.181 0.000 2.331 234 A HA 0.584 4.907 4.320 0.006 0.000 0.283 234 A C -0.061 177.651 177.584 0.213 0.000 1.142 234 A CA -0.790 51.346 52.037 0.165 0.000 0.812 234 A CB 0.267 19.323 19.000 0.093 0.000 1.074 234 A HN 0.659 nan 8.150 nan 0.000 0.497 235 M N 2.037 121.754 119.600 0.196 0.000 2.248 235 M HA 0.112 4.595 4.480 0.006 0.000 0.337 235 M C 1.605 177.978 176.300 0.122 0.000 1.121 235 M CA 0.219 55.621 55.300 0.169 0.000 1.155 235 M CB -0.148 32.529 32.600 0.129 0.000 1.514 235 M HN 0.883 nan 8.290 nan 0.000 0.452 236 A N 3.207 126.091 122.820 0.108 0.000 2.032 236 A HA -0.198 4.125 4.320 0.006 0.000 0.221 236 A C 1.512 179.132 177.584 0.060 0.000 1.165 236 A CA 2.030 54.115 52.037 0.080 0.000 0.645 236 A CB -0.842 18.199 19.000 0.068 0.000 0.807 236 A HN 0.923 nan 8.150 nan 0.000 0.453 237 N N 0.107 118.841 118.700 0.056 0.000 2.398 237 N HA 0.208 4.951 4.740 0.006 0.000 0.188 237 N C 0.665 176.202 175.510 0.046 0.000 1.122 237 N CA 0.700 53.774 53.050 0.041 0.000 0.866 237 N CB -0.304 38.202 38.487 0.030 0.000 0.970 237 N HN 0.400 nan 8.380 nan 0.000 0.462 238 A N 2.079 124.934 122.820 0.059 0.000 2.366 238 A HA 0.425 4.749 4.320 0.006 0.000 0.249 238 A C -2.170 175.445 177.584 0.051 0.000 1.084 238 A CA -0.935 51.138 52.037 0.060 0.000 0.794 238 A CB -0.188 18.854 19.000 0.070 0.000 1.034 238 A HN 0.133 nan 8.150 nan 0.000 0.491 239 P HA 0.230 nan 4.420 nan 0.000 0.276 239 P C 0.285 177.607 177.300 0.038 0.000 1.252 239 P CA -0.584 62.544 63.100 0.047 0.000 0.802 239 P CB 0.520 32.255 31.700 0.058 0.000 1.035 240 K N 1.827 122.246 120.400 0.031 0.000 2.059 240 K HA -0.217 4.106 4.320 0.006 0.000 0.212 240 K C 1.513 178.123 176.600 0.017 0.000 1.050 240 K CA 2.416 58.716 56.287 0.022 0.000 0.927 240 K CB -1.526 30.985 32.500 0.019 0.000 0.714 240 K HN 0.691 nan 8.250 nan 0.000 0.447 241 N N 0.213 118.925 118.700 0.019 0.000 2.223 241 N HA -0.119 4.624 4.740 0.006 0.000 0.185 241 N C 1.585 177.100 175.510 0.009 0.000 1.016 241 N CA 1.082 54.139 53.050 0.011 0.000 0.863 241 N CB -0.339 38.156 38.487 0.013 0.000 0.983 241 N HN -0.097 nan 8.380 nan 0.000 0.429 242 V N 0.624 120.550 119.914 0.019 0.000 2.488 242 V HA -0.095 4.029 4.120 0.006 0.000 0.246 242 V C 2.263 178.368 176.094 0.018 0.000 1.046 242 V CA 1.364 63.677 62.300 0.021 0.000 1.053 242 V CB -0.495 31.351 31.823 0.037 0.000 0.679 242 V HN 0.306 nan 8.190 nan 0.000 0.458 243 K N 0.709 121.122 120.400 0.022 0.000 2.097 243 K HA -0.127 4.196 4.320 0.006 0.000 0.206 243 K C 2.276 178.871 176.600 -0.009 0.000 1.049 243 K CA 1.438 57.734 56.287 0.015 0.000 0.933 243 K CB -0.411 32.101 32.500 0.021 0.000 0.717 243 K HN 0.464 nan 8.250 nan 0.000 0.442 244 A N 1.347 124.161 122.820 -0.011 0.000 2.024 244 A HA -0.117 4.206 4.320 0.006 0.000 0.220 244 A C 2.227 179.789 177.584 -0.037 0.000 1.164 244 A CA 1.829 53.851 52.037 -0.025 0.000 0.643 244 A CB -0.475 18.514 19.000 -0.018 0.000 0.806 244 A HN 0.342 nan 8.150 nan 0.000 0.451 245 A N -1.149 121.652 122.820 -0.031 0.000 2.169 245 A HA 0.598 4.922 4.320 0.006 0.000 0.212 245 A C 1.257 178.808 177.584 -0.055 0.000 1.153 245 A CA 0.832 52.844 52.037 -0.041 0.000 0.756 245 A CB -0.484 18.497 19.000 -0.032 0.000 0.813 245 A HN 0.910 nan 8.150 nan 0.000 0.471 246 A N -0.535 122.253 122.820 -0.053 0.000 2.295 246 A HA 0.556 4.879 4.320 0.006 0.000 0.318 246 A C 0.443 177.946 177.584 -0.136 0.000 1.134 246 A CA -0.389 51.603 52.037 -0.075 0.000 0.827 246 A CB 0.373 19.353 19.000 -0.033 0.000 1.136 246 A HN 0.434 nan 8.150 nan 0.000 0.493 247 N N -1.101 117.476 118.700 -0.205 0.000 2.395 247 N HA 0.109 4.853 4.740 0.006 0.000 0.175 247 N C -0.868 174.291 175.510 -0.586 0.000 1.029 247 N CA 0.763 53.571 53.050 -0.403 0.000 0.897 247 N CB 0.097 38.286 38.487 -0.498 0.000 0.991 247 N HN 0.698 nan 8.380 nan 0.000 0.441 248 Y N 0.289 120.396 120.300 -0.323 0.000 2.570 248 Y HA 0.369 4.923 4.550 0.006 0.000 0.345 248 Y C -0.387 175.439 175.900 -0.123 0.000 1.014 248 Y CA -1.069 56.847 58.100 -0.307 0.000 1.063 248 Y CB 1.395 39.422 38.460 -0.723 0.000 1.272 248 Y HN -0.235 nan 8.280 nan 0.000 0.477 249 Q N 1.537 121.457 119.800 0.200 0.000 2.316 249 Q HA 0.811 5.155 4.340 0.006 0.000 0.264 249 Q C -1.214 174.990 176.000 0.341 0.000 0.987 249 Q CA -0.773 55.166 55.803 0.226 0.000 0.852 249 Q CB 1.631 30.451 28.738 0.135 0.000 1.287 249 Q HN 0.865 nan 8.270 nan 0.000 0.448 250 A N 3.367 126.404 122.820 0.362 0.000 2.248 250 A HA 0.556 4.879 4.320 0.006 0.000 0.316 250 A C -0.530 177.161 177.584 0.177 0.000 1.101 250 A CA -0.619 51.602 52.037 0.306 0.000 0.875 250 A CB 0.714 19.920 19.000 0.343 0.000 1.207 250 A HN 0.779 nan 8.150 nan 0.000 0.504 251 K N 0.296 120.768 120.400 0.120 0.000 2.159 251 K HA 0.256 4.580 4.320 0.006 0.000 0.242 251 K C 0.973 177.612 176.600 0.064 0.000 1.043 251 K CA 0.728 57.060 56.287 0.074 0.000 0.856 251 K CB 0.150 32.676 32.500 0.042 0.000 1.072 251 K HN 0.834 nan 8.250 nan 0.000 0.514 252 S N -0.495 115.228 115.700 0.039 0.000 2.624 252 S HA 0.013 4.486 4.470 0.006 0.000 0.263 252 S C 0.827 175.430 174.600 0.004 0.000 1.287 252 S CA 0.112 58.330 58.200 0.029 0.000 0.990 252 S CB 0.535 63.747 63.200 0.019 0.000 0.950 252 S HN 0.688 nan 8.310 nan 0.000 0.561 253 N N -0.013 118.686 118.700 -0.001 0.000 2.453 253 N HA -0.109 4.634 4.740 0.006 0.000 0.183 253 N C 0.363 175.844 175.510 -0.047 0.000 1.041 253 N CA 0.858 53.888 53.050 -0.034 0.000 0.900 253 N CB -0.219 38.255 38.487 -0.022 0.000 0.961 253 N HN 0.558 nan 8.380 nan 0.000 0.443 254 D N 0.326 120.710 120.400 -0.027 0.000 2.339 254 D HA 0.024 4.667 4.640 0.006 0.000 0.217 254 D C 0.031 176.314 176.300 -0.028 0.000 1.050 254 D CA 0.446 54.429 54.000 -0.028 0.000 0.856 254 D CB 0.207 40.998 40.800 -0.015 0.000 0.922 254 D HN 0.530 nan 8.370 nan 0.000 0.518 255 E N -0.093 120.090 120.200 -0.029 0.000 2.869 255 E HA 0.158 4.512 4.350 0.006 0.000 0.207 255 E C -0.269 176.304 176.600 -0.046 0.000 0.986 255 E CA -0.227 56.157 56.400 -0.028 0.000 1.131 255 E CB 0.624 30.319 29.700 -0.009 0.000 1.098 255 E HN -0.202 nan 8.360 nan 0.000 0.459 256 S N 0.632 116.285 115.700 -0.078 0.000 3.614 256 S HA -0.208 4.266 4.470 0.006 0.000 0.360 256 S C 1.396 175.926 174.600 -0.116 0.000 1.023 256 S CA 0.404 58.533 58.200 -0.119 0.000 1.114 256 S CB -1.161 61.981 63.200 -0.096 0.000 0.907 256 S HN 0.786 nan 8.310 nan 0.000 0.470 257 G N 0.148 108.890 108.800 -0.097 0.000 2.442 257 G HA2 -0.151 3.813 3.960 0.006 0.000 0.219 257 G HA3 -0.151 3.813 3.960 0.006 0.000 0.219 257 G C 1.260 176.066 174.900 -0.157 0.000 1.141 257 G CA 1.147 46.209 45.100 -0.063 0.000 0.763 257 G HN 0.581 nan 8.290 nan 0.000 0.554 258 V N 0.830 120.552 119.914 -0.320 0.000 2.283 258 V HA -0.061 4.063 4.120 0.006 0.000 0.243 258 V C 2.876 178.717 176.094 -0.423 0.000 1.039 258 V CA 1.367 63.243 62.300 -0.707 0.000 1.016 258 V CB -0.382 31.033 31.823 -0.680 0.000 0.650 258 V HN 0.342 nan 8.190 nan 0.000 0.449 259 L N 0.176 121.264 121.223 -0.224 0.000 2.141 259 L HA -0.159 4.185 4.340 0.006 0.000 0.209 259 L C 2.351 179.183 176.870 -0.063 0.000 1.094 259 L CA 1.801 56.590 54.840 -0.086 0.000 0.763 259 L CB -0.709 41.320 42.059 -0.049 0.000 0.908 259 L HN 0.438 nan 8.230 nan 0.000 0.437 260 D N 0.285 120.638 120.400 -0.079 0.000 2.097 260 D HA -0.168 4.475 4.640 0.006 0.000 0.195 260 D C 2.109 178.394 176.300 -0.024 0.000 0.989 260 D CA 1.286 55.263 54.000 -0.038 0.000 0.827 260 D CB 0.092 40.875 40.800 -0.028 0.000 0.966 260 D HN 0.005 nan 8.370 nan 0.000 0.456 261 V N 0.536 120.421 119.914 -0.049 0.000 2.343 261 V HA -0.197 3.926 4.120 0.006 0.000 0.247 261 V C 2.559 178.659 176.094 0.010 0.000 1.051 261 V CA 1.412 63.681 62.300 -0.052 0.000 1.036 261 V CB -0.429 31.293 31.823 -0.169 0.000 0.654 261 V HN 0.322 nan 8.190 nan 0.000 0.451 262 I N -0.141 120.447 120.570 0.030 0.000 2.202 262 I HA -0.206 3.968 4.170 0.006 0.000 0.242 262 I C 2.282 178.453 176.117 0.092 0.000 1.091 262 I CA 1.534 62.891 61.300 0.096 0.000 1.368 262 I CB -0.514 37.548 38.000 0.102 0.000 1.058 262 I HN 0.272 nan 8.210 nan 0.000 0.410 263 D N 0.639 121.061 120.400 0.037 0.000 2.178 263 D HA -0.198 4.445 4.640 0.006 0.000 0.201 263 D C 1.895 178.202 176.300 0.011 0.000 0.980 263 D CA 1.022 55.031 54.000 0.016 0.000 0.842 263 D CB -0.418 40.381 40.800 -0.002 0.000 0.948 263 D HN 0.361 nan 8.370 nan 0.000 0.472 264 N N -0.678 118.036 118.700 0.023 0.000 2.084 264 N HA -0.213 4.531 4.740 0.006 0.000 0.190 264 N C 1.975 177.495 175.510 0.017 0.000 1.030 264 N CA 0.700 53.761 53.050 0.018 0.000 0.849 264 N CB -0.078 38.428 38.487 0.033 0.000 1.012 264 N HN 0.166 nan 8.380 nan 0.000 0.423 265 Y N 1.837 122.104 120.300 -0.054 0.000 2.145 265 Y HA -0.105 4.448 4.550 0.006 0.000 0.286 265 Y C 2.251 178.113 175.900 -0.064 0.000 1.145 265 Y CA 1.340 59.395 58.100 -0.074 0.000 1.148 265 Y CB -0.504 37.899 38.460 -0.095 0.000 0.981 265 Y HN 0.035 nan 8.280 nan 0.000 0.507 266 L N -0.099 121.070 121.223 -0.090 0.000 2.042 266 L HA -0.256 4.087 4.340 0.006 0.000 0.210 266 L C 2.799 179.551 176.870 -0.198 0.000 1.076 266 L CA 1.281 56.022 54.840 -0.165 0.000 0.749 266 L CB -1.073 40.969 42.059 -0.029 0.000 0.893 266 L HN 0.372 nan 8.230 nan 0.000 0.432 267 A N -0.283 122.460 122.820 -0.128 0.000 1.978 267 A HA -0.155 4.168 4.320 0.006 0.000 0.220 267 A C 1.777 179.277 177.584 -0.140 0.000 1.170 267 A CA 1.403 53.377 52.037 -0.105 0.000 0.636 267 A CB -0.587 18.376 19.000 -0.062 0.000 0.810 267 A HN 0.510 nan 8.150 nan 0.000 0.448 268 S N 0.000 115.577 115.700 -0.206 0.000 2.498 268 S HA 0.000 4.473 4.470 0.006 0.000 0.327 268 S CA 0.000 58.057 58.200 -0.238 0.000 1.107 268 S CB 0.000 63.045 63.200 -0.258 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517