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 1k7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERYENLFAQ LNDRREGAFV PFVTLGDPGI EQSLKIIDTL IDAGADALEL DATA SEQUENCE GVPFSDPLAD GPTIQNANLR AFAAGVTPAQ CFEMLALIRE KHPTIPIGLL DATA SEQUENCE MYANLVFNNG IDAFYARCEQ VGVDSVLVAD VPVEESAPFR QAALRHNIAP DATA SEQUENCE IFICPPNADD DLLRQVASYG RGYTYLLSRS GVTGXXXXXX XPLHHLIEKL DATA SEQUENCE KEYHAAPALQ GFGISSPEQV SAAVRAGAAG AISGSAIVKI IEKNLASPKQ DATA SEQUENCE MLAELRSFVS AMKAASRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 E N -0.074 120.155 120.200 0.048 0.000 4.170 2 E HA 0.309 4.658 4.350 -0.001 0.000 0.199 2 E C 0.500 177.129 176.600 0.048 0.000 1.080 2 E CA -0.006 56.438 56.400 0.074 0.000 1.446 2 E CB 0.984 30.726 29.700 0.070 0.000 1.170 2 E HN 0.454 nan 8.360 nan 0.000 0.429 3 R N -0.361 120.133 120.500 -0.009 0.000 2.090 3 R HA -0.060 4.279 4.340 -0.001 0.000 0.228 3 R C 1.228 177.445 176.300 -0.137 0.000 1.110 3 R CA 1.150 57.186 56.100 -0.107 0.000 0.973 3 R CB 0.043 30.220 30.300 -0.205 0.000 0.869 3 R HN 0.255 nan 8.270 nan 0.000 0.440 4 Y N 1.438 121.740 120.300 0.004 0.000 2.114 4 Y HA -0.212 4.337 4.550 -0.001 0.000 0.284 4 Y C 2.351 178.271 175.900 0.033 0.000 1.143 4 Y CA 1.537 59.623 58.100 -0.025 0.000 1.135 4 Y CB -0.326 38.218 38.460 0.140 0.000 0.980 4 Y HN -0.018 nan 8.280 nan 0.000 0.499 5 E N 0.071 120.445 120.200 0.290 0.000 2.097 5 E HA -0.211 4.139 4.350 -0.001 0.000 0.196 5 E C 1.772 178.468 176.600 0.160 0.000 1.000 5 E CA 1.710 58.259 56.400 0.248 0.000 0.804 5 E CB -0.595 29.212 29.700 0.179 0.000 0.740 5 E HN 0.557 nan 8.360 nan 0.000 0.454 6 N N -0.245 118.505 118.700 0.083 0.000 2.058 6 N HA -0.149 4.590 4.740 -0.001 0.000 0.191 6 N C 1.722 177.234 175.510 0.004 0.000 1.037 6 N CA 0.786 53.858 53.050 0.035 0.000 0.848 6 N CB -0.171 38.318 38.487 0.004 0.000 1.021 6 N HN 0.021 nan 8.380 nan 0.000 0.422 7 L N 0.707 121.882 121.223 -0.081 0.000 1.989 7 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 7 L C 1.674 178.492 176.870 -0.087 0.000 1.071 7 L CA 1.671 56.415 54.840 -0.159 0.000 0.749 7 L CB -0.785 41.044 42.059 -0.384 0.000 0.890 7 L HN 0.069 nan 8.230 nan 0.000 0.431 8 F N 0.022 120.022 119.950 0.084 0.000 2.161 8 F HA -0.204 4.322 4.527 -0.001 0.000 0.300 8 F C 2.517 178.347 175.800 0.051 0.000 1.089 8 F CA 1.209 59.253 58.000 0.074 0.000 1.282 8 F CB -1.403 37.655 39.000 0.097 0.000 1.010 8 F HN 0.232 nan 8.300 nan 0.000 0.485 9 A N -0.829 122.116 122.820 0.208 0.000 2.016 9 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 9 A C 2.089 179.727 177.584 0.091 0.000 1.162 9 A CA 1.097 53.213 52.037 0.131 0.000 0.662 9 A CB -0.549 18.510 19.000 0.098 0.000 0.812 9 A HN 0.439 nan 8.150 nan 0.000 0.450 10 Q N -0.380 119.462 119.800 0.069 0.000 2.096 10 Q HA 0.061 4.401 4.340 -0.001 0.000 0.197 10 Q C 1.910 177.944 176.000 0.056 0.000 0.964 10 Q CA 1.113 56.943 55.803 0.045 0.000 0.838 10 Q CB -0.278 28.469 28.738 0.015 0.000 0.906 10 Q HN 0.615 nan 8.270 nan 0.000 0.444 11 L N 1.261 122.530 121.223 0.076 0.000 2.131 11 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 11 L C 2.378 179.299 176.870 0.084 0.000 1.092 11 L CA 0.856 55.746 54.840 0.083 0.000 0.759 11 L CB -0.487 41.653 42.059 0.135 0.000 0.903 11 L HN 0.394 nan 8.230 nan 0.000 0.435 12 N N 0.294 119.055 118.700 0.102 0.000 2.188 12 N HA -0.249 4.491 4.740 -0.001 0.000 0.184 12 N C 1.527 177.068 175.510 0.050 0.000 1.018 12 N CA 1.776 54.871 53.050 0.075 0.000 0.858 12 N CB 0.038 38.571 38.487 0.077 0.000 0.989 12 N HN 0.348 nan 8.380 nan 0.000 0.426 13 D N 0.066 120.495 120.400 0.049 0.000 2.263 13 D HA -0.078 4.562 4.640 -0.001 0.000 0.208 13 D C 1.207 177.525 176.300 0.029 0.000 0.971 13 D CA 0.855 54.875 54.000 0.034 0.000 0.867 13 D CB 0.134 40.953 40.800 0.031 0.000 0.929 13 D HN 0.312 nan 8.370 nan 0.000 0.492 14 R N -0.254 120.266 120.500 0.033 0.000 2.388 14 R HA 0.311 4.651 4.340 -0.001 0.000 0.247 14 R C 0.192 176.506 176.300 0.024 0.000 0.931 14 R CA -0.232 55.883 56.100 0.025 0.000 1.082 14 R CB 0.146 30.459 30.300 0.021 0.000 1.135 14 R HN 0.012 nan 8.270 nan 0.000 0.525 15 R N 1.307 121.823 120.500 0.027 0.000 3.516 15 R HA -0.203 4.137 4.340 -0.001 0.000 0.271 15 R C -0.590 175.725 176.300 0.024 0.000 1.098 15 R CA 0.877 56.991 56.100 0.023 0.000 0.732 15 R CB -1.517 28.791 30.300 0.015 0.000 1.152 15 R HN 0.425 nan 8.270 nan 0.000 0.455 16 E N -0.515 119.707 120.200 0.037 0.000 2.212 16 E HA 0.552 4.902 4.350 -0.001 0.000 0.268 16 E C 0.323 176.957 176.600 0.057 0.000 0.902 16 E CA -0.323 56.100 56.400 0.039 0.000 0.779 16 E CB 1.487 31.210 29.700 0.039 0.000 1.172 16 E HN 0.281 nan 8.360 nan 0.000 0.409 17 G N 1.227 110.058 108.800 0.051 0.000 2.502 17 G HA2 0.586 4.545 3.960 -0.001 0.000 0.305 17 G HA3 0.586 4.545 3.960 -0.001 0.000 0.305 17 G C -0.921 174.040 174.900 0.102 0.000 1.190 17 G CA -0.341 44.802 45.100 0.072 0.000 0.933 17 G HN 0.571 nan 8.290 nan 0.000 0.503 18 A N -0.316 122.586 122.820 0.136 0.000 2.303 18 A HA 0.690 5.009 4.320 -0.001 0.000 0.317 18 A C -1.323 176.335 177.584 0.123 0.000 1.149 18 A CA -0.517 51.588 52.037 0.114 0.000 0.822 18 A CB 0.927 20.002 19.000 0.124 0.000 1.131 18 A HN 0.902 nan 8.150 nan 0.000 0.493 19 F N 2.820 122.748 119.950 -0.037 0.000 2.460 19 F HA 0.607 5.133 4.527 -0.001 0.000 0.341 19 F C -1.171 174.602 175.800 -0.044 0.000 1.130 19 F CA -0.941 57.030 58.000 -0.049 0.000 0.962 19 F CB 1.788 40.750 39.000 -0.064 0.000 1.171 19 F HN 0.285 nan 8.300 nan 0.000 0.436 20 V N 8.334 127.577 119.914 -1.118 0.000 2.482 20 V HA 0.478 4.597 4.120 -0.001 0.000 0.295 20 V C -2.394 173.272 176.094 -0.714 0.000 1.026 20 V CA -1.492 60.368 62.300 -0.733 0.000 0.856 20 V CB 1.803 33.411 31.823 -0.357 0.000 1.001 20 V HN 0.628 nan 8.190 nan 0.000 0.424 21 P HA 0.450 nan 4.420 nan 0.000 0.287 21 P C -1.210 176.101 177.300 0.019 0.000 1.270 21 P CA -0.556 62.443 63.100 -0.168 0.000 0.844 21 P CB 1.735 33.409 31.700 -0.044 0.000 1.068 22 F N 3.541 123.485 119.950 -0.010 0.000 2.469 22 F HA 0.566 5.093 4.527 -0.001 0.000 0.332 22 F C -0.997 174.812 175.800 0.016 0.000 1.103 22 F CA -0.557 57.454 58.000 0.019 0.000 0.979 22 F CB 1.271 40.307 39.000 0.059 0.000 1.137 22 F HN 0.260 nan 8.300 nan 0.000 0.463 23 V N 1.050 120.358 119.914 -1.009 0.000 3.181 23 V HA 0.627 4.747 4.120 -0.001 0.000 0.308 23 V C -0.519 174.857 176.094 -1.197 0.000 1.214 23 V CA -0.958 60.789 62.300 -0.922 0.000 1.053 23 V CB 1.274 32.871 31.823 -0.377 0.000 1.069 23 V HN 0.775 nan 8.190 nan 0.000 0.441 24 T N 2.849 117.042 114.554 -0.602 0.000 2.817 24 T HA 0.583 4.933 4.350 -0.001 0.000 0.293 24 T C 0.001 174.555 174.700 -0.243 0.000 0.964 24 T CA -0.175 61.731 62.100 -0.323 0.000 1.085 24 T CB 0.660 69.467 68.868 -0.102 0.000 0.921 24 T HN 0.570 nan 8.240 nan 0.000 0.502 25 L N 2.580 123.680 121.223 -0.206 0.000 2.453 25 L HA 0.381 4.720 4.340 -0.001 0.000 0.272 25 L C 1.578 178.366 176.870 -0.137 0.000 1.182 25 L CA 0.247 54.987 54.840 -0.166 0.000 0.858 25 L CB 0.191 42.156 42.059 -0.157 0.000 1.120 25 L HN 1.030 nan 8.230 nan 0.000 0.474 26 G N 1.549 110.284 108.800 -0.109 0.000 2.162 26 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 26 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 26 G C -0.140 174.710 174.900 -0.083 0.000 0.976 26 G CA 0.248 45.296 45.100 -0.087 0.000 0.655 26 G HN 0.732 nan 8.290 nan 0.000 0.533 27 D N 0.076 120.423 120.400 -0.090 0.000 2.303 27 D HA 0.573 5.212 4.640 -0.001 0.000 0.236 27 D C -0.739 175.529 176.300 -0.053 0.000 1.068 27 D CA -2.266 51.692 54.000 -0.069 0.000 0.830 27 D CB 1.698 42.454 40.800 -0.073 0.000 1.109 27 D HN 0.068 nan 8.370 nan 0.000 0.496 28 P HA 0.248 nan 4.420 nan 0.000 0.245 28 P C 0.242 177.529 177.300 -0.021 0.000 1.203 28 P CA 0.068 63.154 63.100 -0.024 0.000 0.792 28 P CB 0.812 32.504 31.700 -0.014 0.000 0.997 29 G N -1.155 107.631 108.800 -0.025 0.000 2.645 29 G HA2 0.419 4.378 3.960 -0.001 0.000 0.292 29 G HA3 0.419 4.378 3.960 -0.001 0.000 0.292 29 G C 0.264 175.149 174.900 -0.025 0.000 1.415 29 G CA -0.577 44.512 45.100 -0.018 0.000 0.785 29 G HN -0.127 nan 8.290 nan 0.000 0.483 30 I N 0.183 120.742 120.570 -0.019 0.000 2.133 30 I HA -0.098 4.072 4.170 -0.001 0.000 0.238 30 I C 2.674 178.779 176.117 -0.019 0.000 1.074 30 I CA 1.240 62.527 61.300 -0.022 0.000 1.342 30 I CB -0.105 37.887 38.000 -0.013 0.000 1.053 30 I HN 0.590 nan 8.210 nan 0.000 0.404 31 E N 0.457 120.650 120.200 -0.011 0.000 2.058 31 E HA -0.338 4.011 4.350 -0.001 0.000 0.194 31 E C 2.100 178.694 176.600 -0.010 0.000 0.997 31 E CA 1.599 57.995 56.400 -0.008 0.000 0.801 31 E CB -0.368 29.330 29.700 -0.004 0.000 0.746 31 E HN 0.461 nan 8.360 nan 0.000 0.450 32 Q N 1.194 120.986 119.800 -0.013 0.000 2.167 32 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 32 Q C 2.151 178.138 176.000 -0.021 0.000 0.970 32 Q CA 1.669 57.464 55.803 -0.013 0.000 0.855 32 Q CB -0.222 28.509 28.738 -0.013 0.000 0.911 32 Q HN 0.120 nan 8.270 nan 0.000 0.438 33 S N -0.766 114.915 115.700 -0.031 0.000 2.368 33 S HA -0.079 4.390 4.470 -0.001 0.000 0.225 33 S C 1.727 176.302 174.600 -0.041 0.000 1.030 33 S CA 1.130 59.302 58.200 -0.047 0.000 0.999 33 S CB -0.262 62.900 63.200 -0.065 0.000 0.844 33 S HN 0.530 nan 8.310 nan 0.000 0.459 34 L N 0.626 121.833 121.223 -0.027 0.000 2.191 34 L HA -0.030 4.309 4.340 -0.001 0.000 0.212 34 L C 2.614 179.482 176.870 -0.002 0.000 1.103 34 L CA 1.157 55.989 54.840 -0.014 0.000 0.769 34 L CB -0.293 41.765 42.059 -0.003 0.000 0.908 34 L HN 0.260 nan 8.230 nan 0.000 0.438 35 K N -0.022 120.375 120.400 -0.004 0.000 2.137 35 K HA 0.003 4.323 4.320 -0.001 0.000 0.202 35 K C 2.112 178.712 176.600 -0.000 0.000 1.052 35 K CA 0.831 57.121 56.287 0.004 0.000 0.961 35 K CB -0.003 32.499 32.500 0.003 0.000 0.741 35 K HN 0.170 nan 8.250 nan 0.000 0.452 36 I N 1.320 121.882 120.570 -0.012 0.000 2.151 36 I HA -0.327 3.842 4.170 -0.001 0.000 0.243 36 I C 2.124 178.228 176.117 -0.022 0.000 1.080 36 I CA 1.472 62.764 61.300 -0.015 0.000 1.339 36 I CB -0.243 37.740 38.000 -0.029 0.000 1.039 36 I HN 0.109 nan 8.210 nan 0.000 0.409 37 I N 0.308 120.855 120.570 -0.039 0.000 2.361 37 I HA -0.292 3.877 4.170 -0.001 0.000 0.251 37 I C 1.912 177.988 176.117 -0.068 0.000 1.133 37 I CA 1.281 62.543 61.300 -0.064 0.000 1.413 37 I CB -0.399 37.554 38.000 -0.079 0.000 1.073 37 I HN 0.218 nan 8.210 nan 0.000 0.424 38 D N -0.001 120.389 120.400 -0.016 0.000 2.183 38 D HA -0.103 4.536 4.640 -0.001 0.000 0.203 38 D C 2.268 178.572 176.300 0.007 0.000 0.969 38 D CA 1.220 55.231 54.000 0.019 0.000 0.842 38 D CB -0.151 40.706 40.800 0.095 0.000 0.957 38 D HN 0.213 nan 8.370 nan 0.000 0.484 39 T N 1.151 115.710 114.554 0.009 0.000 2.737 39 T HA -0.040 4.309 4.350 -0.001 0.000 0.265 39 T C 2.190 176.898 174.700 0.014 0.000 1.038 39 T CA 0.442 62.553 62.100 0.017 0.000 1.144 39 T CB -0.196 68.685 68.868 0.022 0.000 0.866 39 T HN 0.111 nan 8.240 nan 0.000 0.434 40 L N 0.506 121.731 121.223 0.003 0.000 2.013 40 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 40 L C 2.477 179.338 176.870 -0.015 0.000 1.073 40 L CA 1.482 56.331 54.840 0.015 0.000 0.753 40 L CB -0.675 41.374 42.059 -0.016 0.000 0.890 40 L HN 0.312 nan 8.230 nan 0.000 0.432 41 I N -0.126 120.395 120.570 -0.080 0.000 2.226 41 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 41 I C 2.093 178.187 176.117 -0.039 0.000 1.100 41 I CA 1.687 62.917 61.300 -0.116 0.000 1.374 41 I CB -0.367 37.460 38.000 -0.288 0.000 1.057 41 I HN 0.293 nan 8.210 nan 0.000 0.413 42 D N 0.847 121.243 120.400 -0.006 0.000 2.269 42 D HA -0.059 4.580 4.640 -0.001 0.000 0.208 42 D C 1.898 178.209 176.300 0.018 0.000 0.963 42 D CA 0.869 54.881 54.000 0.021 0.000 0.864 42 D CB 0.196 41.016 40.800 0.034 0.000 0.936 42 D HN 0.282 nan 8.370 nan 0.000 0.505 43 A N -1.028 121.805 122.820 0.022 0.000 2.251 43 A HA 0.508 4.828 4.320 -0.001 0.000 0.209 43 A C 1.731 179.332 177.584 0.029 0.000 1.187 43 A CA 0.781 52.835 52.037 0.027 0.000 0.823 43 A CB -0.141 18.885 19.000 0.044 0.000 0.846 43 A HN 0.369 nan 8.150 nan 0.000 0.486 44 G N -2.196 106.621 108.800 0.028 0.000 2.205 44 G HA2 0.193 4.153 3.960 -0.001 0.000 0.180 44 G HA3 0.193 4.153 3.960 -0.001 0.000 0.180 44 G C 0.430 175.374 174.900 0.072 0.000 1.004 44 G CA -0.046 45.078 45.100 0.040 0.000 0.670 44 G HN 1.466 nan 8.290 nan 0.000 0.496 45 A N 0.595 123.449 122.820 0.057 0.000 2.565 45 A HA 0.445 4.765 4.320 -0.001 0.000 0.237 45 A C 1.208 178.759 177.584 -0.055 0.000 1.053 45 A CA 1.123 53.159 52.037 -0.003 0.000 0.755 45 A CB 0.231 19.171 19.000 -0.100 0.000 0.980 45 A HN 0.255 nan 8.150 nan 0.000 0.506 46 D N 0.682 121.033 120.400 -0.081 0.000 2.289 46 D HA 0.277 4.917 4.640 -0.001 0.000 0.207 46 D C 0.654 176.860 176.300 -0.157 0.000 0.966 46 D CA 1.705 55.641 54.000 -0.107 0.000 0.868 46 D CB 0.249 40.990 40.800 -0.099 0.000 0.943 46 D HN 0.742 nan 8.370 nan 0.000 0.514 47 A N 0.081 122.797 122.820 -0.173 0.000 2.612 47 A HA 0.599 4.918 4.320 -0.001 0.000 0.293 47 A C -1.322 176.180 177.584 -0.135 0.000 1.075 47 A CA -0.651 51.290 52.037 -0.160 0.000 0.680 47 A CB 0.989 19.927 19.000 -0.103 0.000 1.279 47 A HN 0.013 nan 8.150 nan 0.000 0.411 48 L N 0.236 121.403 121.223 -0.094 0.000 2.332 48 L HA 0.808 5.148 4.340 -0.001 0.000 0.269 48 L C -0.228 176.665 176.870 0.038 0.000 1.016 48 L CA -0.809 53.991 54.840 -0.066 0.000 0.809 48 L CB 1.727 43.732 42.059 -0.089 0.000 1.280 48 L HN 0.777 nan 8.230 nan 0.000 0.447 49 E N 1.880 122.115 120.200 0.058 0.000 2.241 49 E HA 0.605 4.954 4.350 -0.001 0.000 0.263 49 E C -1.714 174.920 176.600 0.057 0.000 0.882 49 E CA -0.268 56.242 56.400 0.184 0.000 0.769 49 E CB 1.365 31.266 29.700 0.335 0.000 1.185 49 E HN 0.389 nan 8.360 nan 0.000 0.415 50 L N 2.930 124.171 121.223 0.031 0.000 2.410 50 L HA 0.761 5.100 4.340 -0.001 0.000 0.270 50 L C 0.536 177.378 176.870 -0.046 0.000 0.983 50 L CA -1.363 53.370 54.840 -0.178 0.000 0.822 50 L CB 2.342 44.314 42.059 -0.146 0.000 1.285 50 L HN 0.611 nan 8.230 nan 0.000 0.409 51 G N 1.817 110.541 108.800 -0.126 0.000 2.377 51 G HA2 0.530 4.490 3.960 -0.001 0.000 0.299 51 G HA3 0.530 4.490 3.960 -0.001 0.000 0.299 51 G C -0.681 174.240 174.900 0.035 0.000 1.150 51 G CA -0.385 44.813 45.100 0.164 0.000 0.847 51 G HN 0.278 nan 8.290 nan 0.000 0.501 52 V N 4.044 124.006 119.914 0.080 0.000 2.407 52 V HA 0.251 4.370 4.120 -0.001 0.000 0.278 52 V C -1.819 174.326 176.094 0.086 0.000 1.037 52 V CA -1.380 60.942 62.300 0.037 0.000 0.900 52 V CB 1.775 33.636 31.823 0.063 0.000 0.983 52 V HN 0.581 nan 8.190 nan 0.000 0.459 53 P HA 0.121 nan 4.420 nan 0.000 0.264 53 P C -1.028 176.312 177.300 0.068 0.000 1.193 53 P CA 0.327 63.284 63.100 -0.238 0.000 0.763 53 P CB 0.166 31.351 31.700 -0.858 0.000 0.810 54 F N 1.730 121.718 119.950 0.063 0.000 2.613 54 F HA 0.349 4.876 4.527 -0.001 0.000 0.314 54 F C 0.994 177.003 175.800 0.348 0.000 1.075 54 F CA -0.845 57.309 58.000 0.256 0.000 0.945 54 F CB 1.387 40.434 39.000 0.079 0.000 1.310 54 F HN 0.264 nan 8.300 nan 0.000 0.467 55 S N 0.090 115.377 115.700 -0.688 0.000 2.489 55 S HA 0.100 4.570 4.470 -0.001 0.000 0.228 55 S C -0.162 174.103 174.600 -0.559 0.000 0.995 55 S CA 0.807 58.688 58.200 -0.531 0.000 0.934 55 S CB -0.134 62.712 63.200 -0.591 0.000 0.771 55 S HN 0.618 nan 8.310 nan 0.000 0.522 56 D N 2.026 121.867 120.400 -0.931 0.000 3.060 56 D HA 0.201 4.840 4.640 -0.001 0.000 0.326 56 D C -2.942 173.139 176.300 -0.365 0.000 1.253 56 D CA -0.796 52.884 54.000 -0.534 0.000 0.737 56 D CB 1.411 41.951 40.800 -0.434 0.000 1.260 56 D HN 0.292 nan 8.370 nan 0.000 0.542 57 P HA 0.080 nan 4.420 nan 0.000 0.238 57 P C 1.155 178.376 177.300 -0.132 0.000 1.794 57 P CA -0.407 62.323 63.100 -0.616 0.000 1.088 57 P CB 0.200 31.745 31.700 -0.259 0.000 1.923 58 L N -0.129 121.078 121.223 -0.027 0.000 2.551 58 L HA 0.230 4.569 4.340 -0.001 0.000 0.228 58 L C 1.604 178.600 176.870 0.209 0.000 1.153 58 L CA 1.242 56.151 54.840 0.115 0.000 0.851 58 L CB -1.217 40.911 42.059 0.115 0.000 0.959 58 L HN 0.128 nan 8.230 nan 0.000 0.451 59 A N -1.701 121.340 122.820 0.370 0.000 2.465 59 A HA 0.270 4.589 4.320 -0.001 0.000 0.255 59 A C 0.258 177.952 177.584 0.184 0.000 1.274 59 A CA -0.328 51.865 52.037 0.260 0.000 0.920 59 A CB -0.313 18.823 19.000 0.227 0.000 1.033 59 A HN 0.395 nan 8.150 nan 0.000 0.516 60 D N -0.239 120.252 120.400 0.153 0.000 2.269 60 D HA 0.458 5.098 4.640 -0.001 0.000 0.244 60 D C 0.440 176.740 176.300 -0.001 0.000 0.992 60 D CA 0.017 54.041 54.000 0.039 0.000 0.894 60 D CB 1.980 42.819 40.800 0.065 0.000 1.248 60 D HN 0.206 nan 8.370 nan 0.000 0.468 61 G N 0.899 109.661 108.800 -0.063 0.000 2.621 61 G HA2 0.194 4.154 3.960 -0.001 0.000 0.271 61 G HA3 0.194 4.154 3.960 -0.001 0.000 0.271 61 G C -1.606 173.279 174.900 -0.026 0.000 1.236 61 G CA -0.739 44.335 45.100 -0.043 0.000 0.958 61 G HN 0.223 nan 8.290 nan 0.000 0.512 62 P HA -0.124 nan 4.420 nan 0.000 0.215 62 P C 2.056 179.354 177.300 -0.005 0.000 1.157 62 P CA 1.856 64.951 63.100 -0.008 0.000 0.874 62 P CB -0.169 31.527 31.700 -0.007 0.000 0.790 63 T N 0.279 114.825 114.554 -0.014 0.000 2.597 63 T HA -0.191 4.159 4.350 -0.001 0.000 0.267 63 T C 1.831 176.542 174.700 0.018 0.000 1.053 63 T CA 1.502 63.599 62.100 -0.006 0.000 1.165 63 T CB -0.894 67.962 68.868 -0.019 0.000 0.863 63 T HN 0.101 nan 8.240 nan 0.000 0.427 64 I N 0.718 121.299 120.570 0.019 0.000 2.617 64 I HA -0.129 4.041 4.170 -0.001 0.000 0.256 64 I C 2.652 178.805 176.117 0.060 0.000 1.167 64 I CA 0.933 62.274 61.300 0.068 0.000 1.469 64 I CB -0.387 37.636 38.000 0.037 0.000 1.098 64 I HN 0.361 nan 8.210 nan 0.000 0.436 65 Q N 0.699 120.519 119.800 0.033 0.000 2.096 65 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 65 Q C 1.828 177.851 176.000 0.038 0.000 0.982 65 Q CA 1.780 57.603 55.803 0.034 0.000 0.850 65 Q CB -0.292 28.455 28.738 0.016 0.000 0.901 65 Q HN 0.467 nan 8.270 nan 0.000 0.422 66 N N 0.509 119.226 118.700 0.029 0.000 2.223 66 N HA -0.137 4.603 4.740 -0.001 0.000 0.185 66 N C 1.531 177.058 175.510 0.028 0.000 1.016 66 N CA 1.326 54.392 53.050 0.027 0.000 0.863 66 N CB -0.276 38.220 38.487 0.016 0.000 0.983 66 N HN 0.312 nan 8.380 nan 0.000 0.429 67 A N 0.869 123.709 122.820 0.034 0.000 1.898 67 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 67 A C 1.937 179.516 177.584 -0.009 0.000 1.181 67 A CA 1.214 53.265 52.037 0.023 0.000 0.620 67 A CB -0.435 18.603 19.000 0.063 0.000 0.819 67 A HN 0.268 nan 8.150 nan 0.000 0.442 68 N N 0.021 118.724 118.700 0.005 0.000 2.223 68 N HA -0.091 4.649 4.740 -0.001 0.000 0.185 68 N C 1.587 177.078 175.510 -0.031 0.000 1.016 68 N CA 0.927 53.930 53.050 -0.079 0.000 0.863 68 N CB -0.229 38.260 38.487 0.003 0.000 0.983 68 N HN 0.321 nan 8.380 nan 0.000 0.429 69 L N 1.514 122.787 121.223 0.083 0.000 2.072 69 L HA -0.026 4.313 4.340 -0.001 0.000 0.205 69 L C 2.268 179.199 176.870 0.102 0.000 1.079 69 L CA 1.141 56.076 54.840 0.158 0.000 0.752 69 L CB -0.473 41.645 42.059 0.099 0.000 0.906 69 L HN 0.122 nan 8.230 nan 0.000 0.436 70 R N -0.565 119.958 120.500 0.038 0.000 2.096 70 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 70 R C 2.220 178.521 176.300 0.003 0.000 1.127 70 R CA 1.250 57.363 56.100 0.022 0.000 0.968 70 R CB -0.257 30.044 30.300 0.002 0.000 0.861 70 R HN 0.349 nan 8.270 nan 0.000 0.440 71 A N 0.575 123.357 122.820 -0.064 0.000 1.933 71 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 71 A C 1.758 179.295 177.584 -0.078 0.000 1.175 71 A CA 1.155 53.113 52.037 -0.131 0.000 0.628 71 A CB -0.454 18.390 19.000 -0.260 0.000 0.814 71 A HN 0.170 nan 8.150 nan 0.000 0.444 72 F N 0.082 120.037 119.950 0.009 0.000 2.206 72 F HA 0.032 4.559 4.527 -0.001 0.000 0.298 72 F C 2.722 178.522 175.800 0.001 0.000 1.090 72 F CA 0.326 58.329 58.000 0.005 0.000 1.323 72 F CB -0.761 38.235 39.000 -0.006 0.000 1.028 72 F HN 0.251 nan 8.300 nan 0.000 0.492 73 A N -0.316 122.622 122.820 0.196 0.000 2.076 73 A HA 0.022 4.342 4.320 -0.001 0.000 0.220 73 A C 2.162 179.794 177.584 0.081 0.000 1.160 73 A CA 1.596 53.697 52.037 0.106 0.000 0.653 73 A CB -0.996 18.043 19.000 0.065 0.000 0.801 73 A HN 0.245 nan 8.150 nan 0.000 0.455 74 A N -2.210 120.655 122.820 0.075 0.000 2.387 74 A HA 0.464 4.784 4.320 -0.001 0.000 0.234 74 A C 1.576 179.198 177.584 0.063 0.000 1.253 74 A CA 0.979 53.046 52.037 0.050 0.000 0.894 74 A CB -0.653 18.360 19.000 0.022 0.000 0.963 74 A HN 1.807 nan 8.150 nan 0.000 0.508 75 G N -1.166 107.698 108.800 0.107 0.000 2.157 75 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.248 75 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.248 75 G C 0.192 175.164 174.900 0.120 0.000 0.979 75 G CA 0.055 45.226 45.100 0.117 0.000 0.650 75 G HN 0.750 nan 8.290 nan 0.000 0.529 76 V N 2.172 122.140 119.914 0.090 0.000 2.585 76 V HA 0.534 4.654 4.120 -0.001 0.000 0.296 76 V C 1.155 177.303 176.094 0.089 0.000 1.035 76 V CA 0.888 63.211 62.300 0.038 0.000 1.084 76 V CB 0.943 32.728 31.823 -0.062 0.000 0.953 76 V HN 0.800 nan 8.190 nan 0.000 0.483 77 T N 2.981 117.594 114.554 0.098 0.000 2.910 77 T HA 0.510 4.859 4.350 -0.001 0.000 0.287 77 T C -2.181 172.598 174.700 0.131 0.000 1.050 77 T CA -2.066 60.124 62.100 0.151 0.000 1.011 77 T CB 2.064 71.019 68.868 0.146 0.000 1.195 77 T HN 0.321 nan 8.240 nan 0.000 0.540 78 P HA 0.091 nan 4.420 nan 0.000 0.217 78 P C 1.534 178.998 177.300 0.274 0.000 1.151 78 P CA 1.136 64.374 63.100 0.231 0.000 0.828 78 P CB -0.290 31.601 31.700 0.319 0.000 0.788 79 A N -0.465 122.486 122.820 0.218 0.000 1.968 79 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 79 A C 2.218 179.905 177.584 0.170 0.000 1.169 79 A CA 1.325 53.485 52.037 0.205 0.000 0.638 79 A CB -1.131 17.939 19.000 0.116 0.000 0.812 79 A HN 0.165 nan 8.150 nan 0.000 0.446 80 Q N -1.259 118.610 119.800 0.116 0.000 2.172 80 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 80 Q C 2.094 178.115 176.000 0.035 0.000 0.964 80 Q CA 1.457 57.301 55.803 0.068 0.000 0.855 80 Q CB -0.329 28.436 28.738 0.046 0.000 0.918 80 Q HN 0.739 nan 8.270 nan 0.000 0.444 81 C N -0.408 118.896 119.300 0.007 0.000 2.435 81 C HA -0.080 4.380 4.460 -0.001 0.000 0.279 81 C C 2.111 177.002 174.990 -0.164 0.000 1.321 81 C CA 0.369 59.322 59.018 -0.109 0.000 1.752 81 C CB -0.883 26.745 27.740 -0.188 0.000 1.959 81 C HN 0.450 nan 8.230 nan 0.000 0.500 82 F N 1.204 121.143 119.950 -0.018 0.000 2.293 82 F HA -0.043 4.483 4.527 -0.001 0.000 0.297 82 F C 2.328 178.106 175.800 -0.036 0.000 1.089 82 F CA 1.363 59.336 58.000 -0.046 0.000 1.377 82 F CB -0.456 38.502 39.000 -0.070 0.000 1.051 82 F HN 0.297 nan 8.300 nan 0.000 0.511 83 E N -0.328 119.951 120.200 0.131 0.000 2.106 83 E HA -0.220 4.129 4.350 -0.001 0.000 0.192 83 E C 2.236 178.854 176.600 0.030 0.000 0.984 83 E CA 1.172 57.615 56.400 0.072 0.000 0.806 83 E CB -0.188 29.544 29.700 0.053 0.000 0.750 83 E HN 0.393 nan 8.360 nan 0.000 0.458 84 M N 0.323 119.924 119.600 0.001 0.000 2.080 84 M HA -0.205 4.275 4.480 -0.001 0.000 0.260 84 M C 2.255 178.536 176.300 -0.031 0.000 1.068 84 M CA 1.438 56.722 55.300 -0.026 0.000 1.109 84 M CB -0.254 32.312 32.600 -0.057 0.000 1.342 84 M HN 0.156 nan 8.290 nan 0.000 0.405 85 L N -0.483 120.705 121.223 -0.058 0.000 2.083 85 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 85 L C 2.756 179.627 176.870 0.002 0.000 1.083 85 L CA 1.171 55.978 54.840 -0.055 0.000 0.752 85 L CB -0.823 41.165 42.059 -0.118 0.000 0.899 85 L HN 0.307 nan 8.230 nan 0.000 0.433 86 A N 0.010 122.847 122.820 0.027 0.000 1.873 86 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 86 A C 2.450 180.045 177.584 0.019 0.000 1.186 86 A CA 1.923 53.980 52.037 0.034 0.000 0.616 86 A CB -1.128 17.898 19.000 0.043 0.000 0.823 86 A HN 0.278 nan 8.150 nan 0.000 0.442 87 L N -0.685 120.547 121.223 0.014 0.000 2.217 87 L HA 0.159 4.498 4.340 -0.001 0.000 0.211 87 L C 2.480 179.363 176.870 0.022 0.000 1.107 87 L CA 1.940 56.785 54.840 0.009 0.000 0.783 87 L CB -1.504 40.558 42.059 0.005 0.000 0.919 87 L HN 0.523 nan 8.230 nan 0.000 0.442 88 I N -0.756 119.835 120.570 0.034 0.000 2.142 88 I HA -0.245 3.924 4.170 -0.001 0.000 0.240 88 I C 2.845 179.030 176.117 0.114 0.000 1.078 88 I CA 1.674 63.029 61.300 0.091 0.000 1.343 88 I CB -0.325 37.705 38.000 0.049 0.000 1.046 88 I HN 0.490 nan 8.210 nan 0.000 0.405 89 R N 1.655 122.187 120.500 0.053 0.000 2.103 89 R HA -0.229 4.111 4.340 -0.001 0.000 0.242 89 R C 1.951 178.262 176.300 0.019 0.000 1.142 89 R CA 1.836 57.960 56.100 0.039 0.000 0.960 89 R CB -0.653 29.660 30.300 0.021 0.000 0.858 89 R HN 0.414 nan 8.270 nan 0.000 0.439 90 E N -0.185 120.016 120.200 0.002 0.000 2.160 90 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 90 E C 1.759 178.312 176.600 -0.079 0.000 0.991 90 E CA 1.521 57.904 56.400 -0.029 0.000 0.810 90 E CB -0.009 29.676 29.700 -0.025 0.000 0.742 90 E HN 0.387 nan 8.360 nan 0.000 0.466 91 K N -0.539 119.791 120.400 -0.118 0.000 2.314 91 K HA 0.054 4.374 4.320 -0.001 0.000 0.198 91 K C 0.163 176.424 176.600 -0.565 0.000 1.045 91 K CA 0.515 56.583 56.287 -0.365 0.000 0.988 91 K CB 0.470 32.673 32.500 -0.495 0.000 0.783 91 K HN 0.145 nan 8.250 nan 0.000 0.484 92 H N -0.179 118.873 119.070 -0.029 0.000 3.172 92 H HA 0.128 4.684 4.556 -0.001 0.000 0.322 92 H C -2.227 173.078 175.328 -0.039 0.000 1.003 92 H CA -1.794 54.234 56.048 -0.035 0.000 1.466 92 H CB 1.910 31.648 29.762 -0.041 0.000 1.673 92 H HN -0.139 nan 8.280 nan 0.000 0.512 93 P HA -0.172 nan 4.420 nan 0.000 0.214 93 P C 1.477 178.775 177.300 -0.003 0.000 1.163 93 P CA 2.084 65.189 63.100 0.010 0.000 0.889 93 P CB 0.215 31.913 31.700 -0.003 0.000 0.790 94 T N -5.000 109.549 114.554 -0.008 0.000 2.985 94 T HA 0.187 4.536 4.350 -0.001 0.000 0.254 94 T C 0.823 175.473 174.700 -0.083 0.000 1.021 94 T CA -0.336 61.739 62.100 -0.042 0.000 0.957 94 T CB -0.681 68.166 68.868 -0.036 0.000 1.047 94 T HN -0.039 nan 8.240 nan 0.000 0.511 95 I N 4.024 124.553 120.570 -0.069 0.000 2.587 95 I HA 0.222 4.392 4.170 -0.001 0.000 0.284 95 I C -2.425 173.570 176.117 -0.203 0.000 1.134 95 I CA -2.515 58.705 61.300 -0.133 0.000 1.410 95 I CB 1.017 38.941 38.000 -0.128 0.000 1.392 95 I HN 0.031 nan 8.210 nan 0.000 0.545 96 P HA 0.200 nan 4.420 nan 0.000 0.268 96 P C -0.915 176.229 177.300 -0.261 0.000 1.204 96 P CA 0.260 63.044 63.100 -0.527 0.000 0.768 96 P CB 0.487 31.484 31.700 -1.172 0.000 0.842 97 I N 2.477 122.962 120.570 -0.143 0.000 2.439 97 I HA 0.444 4.614 4.170 -0.001 0.000 0.285 97 I C 0.527 176.718 176.117 0.124 0.000 1.021 97 I CA -0.266 61.025 61.300 -0.014 0.000 1.091 97 I CB 1.910 39.892 38.000 -0.029 0.000 1.242 97 I HN 0.342 nan 8.210 nan 0.000 0.439 98 G N 6.938 115.869 108.800 0.219 0.000 2.388 98 G HA2 0.717 4.676 3.960 -0.001 0.000 0.330 98 G HA3 0.717 4.676 3.960 -0.001 0.000 0.330 98 G C -0.776 174.230 174.900 0.176 0.000 1.142 98 G CA -0.514 44.752 45.100 0.276 0.000 0.908 98 G HN 0.393 nan 8.290 nan 0.000 0.473 99 L N 1.661 122.968 121.223 0.141 0.000 2.379 99 L HA 0.496 4.835 4.340 -0.001 0.000 0.269 99 L C -0.176 176.767 176.870 0.123 0.000 1.084 99 L CA -1.012 53.895 54.840 0.113 0.000 0.802 99 L CB 1.760 43.876 42.059 0.095 0.000 1.175 99 L HN 0.171 nan 8.230 nan 0.000 0.448 100 L N 3.425 124.731 121.223 0.139 0.000 2.319 100 L HA 0.509 4.848 4.340 -0.001 0.000 0.281 100 L C -0.891 175.988 176.870 0.015 0.000 1.005 100 L CA -0.194 54.690 54.840 0.073 0.000 0.828 100 L CB 1.449 43.625 42.059 0.194 0.000 1.227 100 L HN 0.607 nan 8.230 nan 0.000 0.415 101 M N 4.009 123.531 119.600 -0.130 0.000 2.777 101 M HA 0.452 4.932 4.480 -0.001 0.000 0.307 101 M C -1.021 175.038 176.300 -0.401 0.000 1.228 101 M CA -0.601 54.601 55.300 -0.162 0.000 0.871 101 M CB 1.932 34.406 32.600 -0.209 0.000 1.721 101 M HN 0.339 nan 8.290 nan 0.000 0.487 102 Y N -0.811 119.287 120.300 -0.338 0.000 2.496 102 Y HA 0.526 5.075 4.550 -0.001 0.000 0.331 102 Y C 1.240 176.867 175.900 -0.454 0.000 1.140 102 Y CA -0.107 57.723 58.100 -0.450 0.000 1.166 102 Y CB 1.393 39.364 38.460 -0.814 0.000 1.249 102 Y HN 0.834 nan 8.280 nan 0.000 0.479 103 A N 1.457 124.145 122.820 -0.221 0.000 1.883 103 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 103 A C 1.932 179.488 177.584 -0.046 0.000 1.186 103 A CA 2.375 54.322 52.037 -0.150 0.000 0.624 103 A CB -0.741 18.187 19.000 -0.119 0.000 0.822 103 A HN 0.904 nan 8.150 nan 0.000 0.444 104 N N -0.189 118.451 118.700 -0.100 0.000 2.149 104 N HA -0.086 4.653 4.740 -0.001 0.000 0.188 104 N C 1.448 176.977 175.510 0.032 0.000 1.019 104 N CA 1.364 54.444 53.050 0.050 0.000 0.857 104 N CB -0.368 38.219 38.487 0.166 0.000 0.997 104 N HN 0.502 nan 8.380 nan 0.000 0.426 105 L N -0.836 120.288 121.223 -0.166 0.000 2.291 105 L HA -0.016 4.324 4.340 -0.001 0.000 0.214 105 L C 1.721 178.459 176.870 -0.221 0.000 1.120 105 L CA 0.310 55.098 54.840 -0.087 0.000 0.799 105 L CB 0.033 42.030 42.059 -0.104 0.000 0.925 105 L HN 0.081 nan 8.230 nan 0.000 0.446 106 V N -1.203 118.482 119.914 -0.382 0.000 2.788 106 V HA -0.198 3.921 4.120 -0.001 0.000 0.251 106 V C 1.861 177.919 176.094 -0.059 0.000 1.068 106 V CA 1.220 63.116 62.300 -0.673 0.000 1.090 106 V CB -0.129 31.374 31.823 -0.533 0.000 0.710 106 V HN 0.385 nan 8.190 nan 0.000 0.467 107 F N 1.264 121.194 119.950 -0.034 0.000 2.530 107 F HA 0.077 4.604 4.527 -0.001 0.000 0.292 107 F C 2.000 177.809 175.800 0.015 0.000 1.109 107 F CA 0.999 59.003 58.000 0.007 0.000 1.450 107 F CB -0.252 38.789 39.000 0.068 0.000 1.114 107 F HN 0.191 nan 8.300 nan 0.000 0.560 108 N N 1.398 120.167 118.700 0.115 0.000 2.184 108 N HA -0.372 4.368 4.740 -0.001 0.000 0.188 108 N C 0.391 175.837 175.510 -0.105 0.000 0.923 108 N CA 2.746 55.815 53.050 0.032 0.000 0.897 108 N CB -0.688 37.865 38.487 0.110 0.000 1.060 108 N HN 0.505 nan 8.380 nan 0.000 0.763 109 N N -0.567 118.085 118.700 -0.080 0.000 2.273 109 N HA 0.370 5.109 4.740 -0.001 0.000 0.231 109 N C -0.818 174.609 175.510 -0.138 0.000 1.134 109 N CA 0.309 53.305 53.050 -0.091 0.000 0.856 109 N CB 1.292 39.763 38.487 -0.027 0.000 1.068 109 N HN 0.466 nan 8.380 nan 0.000 0.510 110 G N 0.521 109.173 108.800 -0.246 0.000 3.367 110 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.686 110 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.686 110 G C 0.432 175.271 174.900 -0.101 0.000 1.146 110 G CA -0.872 44.090 45.100 -0.230 0.000 0.913 110 G HN 0.149 nan 8.290 nan 0.000 0.554 111 I N 0.970 121.484 120.570 -0.094 0.000 2.151 111 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 111 I C 2.485 178.733 176.117 0.218 0.000 1.080 111 I CA 2.268 63.598 61.300 0.050 0.000 1.339 111 I CB -0.145 37.793 38.000 -0.104 0.000 1.039 111 I HN 0.759 nan 8.210 nan 0.000 0.409 112 D N 0.644 121.118 120.400 0.124 0.000 2.117 112 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 112 D C 2.121 178.447 176.300 0.042 0.000 0.987 112 D CA 1.489 55.586 54.000 0.162 0.000 0.829 112 D CB 0.042 40.918 40.800 0.128 0.000 0.961 112 D HN 0.323 nan 8.370 nan 0.000 0.460 113 A N -0.778 122.040 122.820 -0.004 0.000 2.067 113 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 113 A C 1.992 179.499 177.584 -0.130 0.000 1.158 113 A CA 0.684 52.665 52.037 -0.093 0.000 0.661 113 A CB -0.980 17.971 19.000 -0.082 0.000 0.801 113 A HN 0.448 nan 8.150 nan 0.000 0.452 114 F N -0.855 119.002 119.950 -0.156 0.000 2.186 114 F HA -0.127 4.399 4.527 -0.001 0.000 0.299 114 F C 1.913 177.553 175.800 -0.266 0.000 1.090 114 F CA 1.540 59.404 58.000 -0.227 0.000 1.307 114 F CB -0.195 38.681 39.000 -0.205 0.000 1.019 114 F HN 0.296 nan 8.300 nan 0.000 0.489 115 Y N -0.185 120.094 120.300 -0.035 0.000 2.395 115 Y HA 0.061 4.610 4.550 -0.001 0.000 0.293 115 Y C 2.476 178.130 175.900 -0.411 0.000 1.123 115 Y CA 0.878 58.916 58.100 -0.102 0.000 1.227 115 Y CB -0.961 37.562 38.460 0.105 0.000 1.012 115 Y HN 0.136 nan 8.280 nan 0.000 0.552 116 A N 0.149 122.601 122.820 -0.613 0.000 1.898 116 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 116 A C 2.161 179.539 177.584 -0.344 0.000 1.181 116 A CA 1.770 53.409 52.037 -0.664 0.000 0.620 116 A CB -0.489 18.159 19.000 -0.586 0.000 0.819 116 A HN 0.305 nan 8.150 nan 0.000 0.442 117 R N -0.238 120.002 120.500 -0.433 0.000 2.148 117 R HA -0.072 4.268 4.340 -0.001 0.000 0.227 117 R C 1.786 177.849 176.300 -0.395 0.000 1.103 117 R CA 1.911 57.704 56.100 -0.512 0.000 0.983 117 R CB -1.461 28.331 30.300 -0.848 0.000 0.874 117 R HN 0.537 nan 8.270 nan 0.000 0.451 118 C N -0.011 119.089 119.300 -0.334 0.000 2.440 118 C HA 0.002 4.461 4.460 -0.001 0.000 0.278 118 C C 2.444 177.440 174.990 0.010 0.000 1.295 118 C CA 0.952 59.934 59.018 -0.059 0.000 1.738 118 C CB -0.678 27.041 27.740 -0.036 0.000 1.987 118 C HN 0.666 nan 8.230 nan 0.000 0.492 119 E N 0.819 121.016 120.200 -0.005 0.000 2.106 119 E HA -0.266 4.084 4.350 -0.001 0.000 0.192 119 E C 2.239 178.851 176.600 0.020 0.000 0.984 119 E CA 1.084 57.515 56.400 0.052 0.000 0.806 119 E CB -0.323 29.438 29.700 0.101 0.000 0.750 119 E HN 0.756 nan 8.360 nan 0.000 0.458 120 Q N 0.781 120.565 119.800 -0.027 0.000 2.297 120 Q HA -0.093 4.246 4.340 -0.001 0.000 0.204 120 Q C 1.930 177.933 176.000 0.004 0.000 0.962 120 Q CA 1.504 57.296 55.803 -0.019 0.000 0.879 120 Q CB 0.168 28.871 28.738 -0.058 0.000 0.947 120 Q HN 0.362 nan 8.270 nan 0.000 0.462 121 V N -3.982 115.950 119.914 0.030 0.000 3.506 121 V HA 0.408 4.527 4.120 -0.001 0.000 0.263 121 V C 1.178 177.301 176.094 0.047 0.000 1.203 121 V CA 0.734 63.070 62.300 0.061 0.000 1.133 121 V CB 0.158 32.066 31.823 0.141 0.000 0.802 121 V HN 0.387 nan 8.190 nan 0.000 0.459 122 G N -0.053 108.773 108.800 0.044 0.000 2.135 122 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.183 122 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.183 122 G C -0.041 174.882 174.900 0.038 0.000 1.004 122 G CA -0.074 45.047 45.100 0.035 0.000 0.677 122 G HN 0.623 nan 8.290 nan 0.000 0.512 123 V N 0.916 120.864 119.914 0.056 0.000 2.843 123 V HA 0.239 4.358 4.120 -0.001 0.000 0.305 123 V C 1.163 177.314 176.094 0.095 0.000 1.065 123 V CA 0.922 63.260 62.300 0.064 0.000 1.116 123 V CB 1.277 33.146 31.823 0.077 0.000 0.968 123 V HN 0.395 nan 8.190 nan 0.000 0.487 124 D N 1.332 121.800 120.400 0.113 0.000 2.423 124 D HA 0.110 4.750 4.640 -0.001 0.000 0.212 124 D C 0.608 177.090 176.300 0.303 0.000 1.060 124 D CA 0.631 54.738 54.000 0.179 0.000 0.872 124 D CB 0.991 41.837 40.800 0.078 0.000 1.012 124 D HN 0.640 nan 8.370 nan 0.000 0.503 125 S N -0.330 115.546 115.700 0.293 0.000 2.638 125 S HA 0.618 5.087 4.470 -0.001 0.000 0.274 125 S C -1.125 173.580 174.600 0.175 0.000 1.157 125 S CA -0.696 57.643 58.200 0.232 0.000 0.826 125 S CB 2.789 66.114 63.200 0.209 0.000 1.139 125 S HN -0.142 nan 8.310 nan 0.000 0.474 126 V N 1.531 121.518 119.914 0.122 0.000 2.711 126 V HA 0.504 4.623 4.120 -0.001 0.000 0.304 126 V C -1.128 174.951 176.094 -0.025 0.000 1.097 126 V CA -0.647 61.726 62.300 0.122 0.000 0.906 126 V CB 1.775 33.766 31.823 0.280 0.000 1.015 126 V HN 0.944 nan 8.190 nan 0.000 0.427 127 L N 5.965 127.147 121.223 -0.068 0.000 2.282 127 L HA 0.707 5.047 4.340 -0.001 0.000 0.288 127 L C -0.978 175.770 176.870 -0.204 0.000 1.033 127 L CA -0.514 54.217 54.840 -0.182 0.000 0.807 127 L CB 1.655 43.631 42.059 -0.137 0.000 1.209 127 L HN 0.503 nan 8.230 nan 0.000 0.423 128 V N 5.012 124.767 119.914 -0.266 0.000 2.334 128 V HA 0.323 4.442 4.120 -0.001 0.000 0.281 128 V C 0.991 176.863 176.094 -0.370 0.000 1.016 128 V CA -0.230 61.867 62.300 -0.338 0.000 0.832 128 V CB 1.007 32.581 31.823 -0.414 0.000 0.999 128 V HN 0.963 nan 8.190 nan 0.000 0.439 129 A N 3.565 126.090 122.820 -0.491 0.000 2.019 129 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 129 A C 1.270 178.665 177.584 -0.316 0.000 1.164 129 A CA 1.701 53.459 52.037 -0.463 0.000 0.644 129 A CB -0.191 18.364 19.000 -0.742 0.000 0.805 129 A HN 0.910 nan 8.150 nan 0.000 0.449 130 D N -1.165 119.055 120.400 -0.301 0.000 2.593 130 D HA 0.290 4.930 4.640 -0.001 0.000 0.241 130 D C -0.513 175.685 176.300 -0.170 0.000 1.257 130 D CA -0.207 53.709 54.000 -0.140 0.000 0.828 130 D CB -0.165 40.629 40.800 -0.010 0.000 1.049 130 D HN 0.029 nan 8.370 nan 0.000 0.490 131 V N 2.883 122.655 119.914 -0.237 0.000 2.349 131 V HA 0.349 4.469 4.120 -0.001 0.000 0.284 131 V C -2.044 173.994 176.094 -0.094 0.000 1.014 131 V CA -1.317 60.834 62.300 -0.249 0.000 0.826 131 V CB 1.976 33.468 31.823 -0.553 0.000 1.009 131 V HN 0.105 nan 8.190 nan 0.000 0.431 132 P HA 0.186 nan 4.420 nan 0.000 0.276 132 P C 1.250 178.526 177.300 -0.039 0.000 1.261 132 P CA -0.181 62.901 63.100 -0.031 0.000 0.800 132 P CB 1.553 33.229 31.700 -0.040 0.000 1.066 133 V N -1.183 118.657 119.914 -0.124 0.000 2.392 133 V HA -0.257 3.863 4.120 -0.001 0.000 0.249 133 V C 1.954 178.011 176.094 -0.062 0.000 1.059 133 V CA 1.996 64.166 62.300 -0.216 0.000 1.051 133 V CB -1.874 29.794 31.823 -0.258 0.000 0.658 133 V HN 0.373 nan 8.190 nan 0.000 0.455 134 E N 0.629 120.806 120.200 -0.039 0.000 2.267 134 E HA -0.128 4.222 4.350 -0.001 0.000 0.197 134 E C 1.831 178.433 176.600 0.004 0.000 0.998 134 E CA 1.364 57.759 56.400 -0.008 0.000 0.830 134 E CB -0.194 29.498 29.700 -0.013 0.000 0.751 134 E HN 0.694 nan 8.360 nan 0.000 0.491 135 E N -0.837 119.368 120.200 0.008 0.000 2.624 135 E HA 0.109 4.458 4.350 -0.001 0.000 0.210 135 E C 0.707 177.383 176.600 0.127 0.000 0.997 135 E CA 0.160 56.590 56.400 0.051 0.000 0.999 135 E CB 0.780 30.505 29.700 0.041 0.000 1.040 135 E HN 0.220 nan 8.360 nan 0.000 0.469 136 S N -0.539 115.210 115.700 0.081 0.000 2.527 136 S HA 0.118 4.587 4.470 -0.001 0.000 0.222 136 S C 2.047 176.764 174.600 0.195 0.000 0.985 136 S CA 0.463 58.778 58.200 0.192 0.000 0.921 136 S CB 0.234 63.556 63.200 0.204 0.000 0.772 136 S HN 0.198 nan 8.310 nan 0.000 0.529 137 A N 4.118 126.968 122.820 0.050 0.000 1.859 137 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 137 A C 0.493 178.090 177.584 0.022 0.000 1.209 137 A CA 1.856 53.874 52.037 -0.031 0.000 0.639 137 A CB -1.967 17.003 19.000 -0.049 0.000 0.835 137 A HN 0.573 nan 8.150 nan 0.000 0.450 138 P HA -0.182 nan 4.420 nan 0.000 0.216 138 P C 1.193 178.418 177.300 -0.126 0.000 1.150 138 P CA 1.405 64.452 63.100 -0.088 0.000 0.843 138 P CB -0.277 31.327 31.700 -0.160 0.000 0.787 139 F N 1.117 121.097 119.950 0.050 0.000 2.187 139 F HA -0.043 4.483 4.527 -0.001 0.000 0.295 139 F C 2.870 178.588 175.800 -0.138 0.000 1.091 139 F CA 1.212 59.256 58.000 0.073 0.000 1.308 139 F CB -0.885 38.206 39.000 0.152 0.000 1.030 139 F HN -0.138 nan 8.300 nan 0.000 0.487 140 R N 0.665 121.246 120.500 0.135 0.000 2.075 140 R HA -0.163 4.176 4.340 -0.001 0.000 0.232 140 R C 1.801 178.045 176.300 -0.093 0.000 1.126 140 R CA 1.619 57.728 56.100 0.015 0.000 0.963 140 R CB -1.121 29.250 30.300 0.117 0.000 0.858 140 R HN 0.274 nan 8.270 nan 0.000 0.435 141 Q N 1.400 121.150 119.800 -0.084 0.000 2.045 141 Q HA -0.147 4.193 4.340 -0.001 0.000 0.206 141 Q C 2.452 178.368 176.000 -0.140 0.000 0.991 141 Q CA 2.387 58.130 55.803 -0.100 0.000 0.851 141 Q CB -0.376 28.317 28.738 -0.074 0.000 0.911 141 Q HN 0.547 nan 8.270 nan 0.000 0.418 142 A N 0.933 123.647 122.820 -0.177 0.000 1.902 142 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 142 A C 2.311 179.726 177.584 -0.282 0.000 1.181 142 A CA 1.699 53.656 52.037 -0.132 0.000 0.623 142 A CB -1.038 17.914 19.000 -0.081 0.000 0.818 142 A HN 0.417 nan 8.150 nan 0.000 0.443 143 A N -0.120 122.286 122.820 -0.690 0.000 1.865 143 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 143 A C 2.172 179.674 177.584 -0.137 0.000 1.191 143 A CA 1.608 53.312 52.037 -0.555 0.000 0.623 143 A CB -0.721 17.982 19.000 -0.495 0.000 0.826 143 A HN 0.478 nan 8.150 nan 0.000 0.444 144 L N -1.106 120.050 121.223 -0.112 0.000 2.083 144 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 144 L C 2.755 179.586 176.870 -0.065 0.000 1.083 144 L CA 1.283 56.094 54.840 -0.049 0.000 0.752 144 L CB -0.469 41.566 42.059 -0.039 0.000 0.899 144 L HN 0.338 nan 8.230 nan 0.000 0.433 145 R N -0.755 119.670 120.500 -0.126 0.000 2.193 145 R HA -0.135 4.205 4.340 -0.001 0.000 0.229 145 R C 0.792 176.854 176.300 -0.397 0.000 1.110 145 R CA 1.029 56.969 56.100 -0.266 0.000 0.988 145 R CB -0.204 29.869 30.300 -0.379 0.000 0.871 145 R HN 0.495 nan 8.270 nan 0.000 0.458 146 H N -0.435 118.637 119.070 0.002 0.000 2.512 146 H HA 0.234 4.789 4.556 -0.001 0.000 0.276 146 H C -0.298 175.060 175.328 0.049 0.000 1.126 146 H CA -0.403 55.668 56.048 0.038 0.000 1.060 146 H CB 0.365 30.176 29.762 0.080 0.000 1.646 146 H HN 0.117 nan 8.280 nan 0.000 0.571 147 N N 0.559 119.307 118.700 0.080 0.000 2.741 147 N HA -0.157 4.583 4.740 -0.001 0.000 0.250 147 N C -0.787 174.799 175.510 0.126 0.000 1.115 147 N CA 0.580 53.685 53.050 0.091 0.000 0.724 147 N CB -1.071 37.465 38.487 0.082 0.000 1.090 147 N HN 0.306 nan 8.380 nan 0.000 0.558 148 I N 0.523 121.182 120.570 0.149 0.000 2.460 148 I HA 0.464 4.634 4.170 -0.001 0.000 0.298 148 I C 0.935 177.127 176.117 0.124 0.000 0.989 148 I CA -1.351 60.059 61.300 0.184 0.000 1.173 148 I CB 1.429 39.608 38.000 0.297 0.000 1.338 148 I HN 0.090 nan 8.210 nan 0.000 0.456 149 A N 8.680 131.577 122.820 0.128 0.000 2.362 149 A HA 0.587 4.907 4.320 -0.001 0.000 0.276 149 A C -2.331 175.227 177.584 -0.043 0.000 1.153 149 A CA -1.149 50.910 52.037 0.037 0.000 0.813 149 A CB -0.233 18.777 19.000 0.016 0.000 1.081 149 A HN 0.433 nan 8.150 nan 0.000 0.507 150 P HA 0.294 nan 4.420 nan 0.000 0.293 150 P C -0.562 176.402 177.300 -0.560 0.000 1.313 150 P CA -0.056 62.872 63.100 -0.286 0.000 0.787 150 P CB 0.880 32.435 31.700 -0.242 0.000 0.910 151 I N 4.480 124.679 120.570 -0.618 0.000 2.428 151 I HA 0.330 4.500 4.170 -0.001 0.000 0.289 151 I C 0.392 176.017 176.117 -0.820 0.000 1.019 151 I CA -0.192 60.715 61.300 -0.655 0.000 1.351 151 I CB -0.139 37.517 38.000 -0.574 0.000 1.412 151 I HN 0.221 nan 8.210 nan 0.000 0.513 152 F N 4.930 124.830 119.950 -0.084 0.000 2.577 152 F HA 0.539 5.066 4.527 -0.001 0.000 0.318 152 F C 0.349 176.145 175.800 -0.008 0.000 1.065 152 F CA -0.823 57.149 58.000 -0.046 0.000 0.929 152 F CB 1.507 40.501 39.000 -0.010 0.000 1.237 152 F HN 0.161 nan 8.300 nan 0.000 0.468 153 I N 2.065 122.751 120.570 0.194 0.000 2.365 153 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 153 I C -0.686 175.477 176.117 0.078 0.000 1.004 153 I CA -0.494 60.861 61.300 0.091 0.000 1.311 153 I CB 1.209 39.153 38.000 -0.093 0.000 1.401 153 I HN 0.511 nan 8.210 nan 0.000 0.491 154 C N 9.530 128.877 119.300 0.078 0.000 2.251 154 C HA 0.527 4.986 4.460 -0.001 0.000 0.323 154 C C -2.293 172.694 174.990 -0.004 0.000 1.241 154 C CA -1.938 57.096 59.018 0.026 0.000 1.601 154 C CB 0.403 28.162 27.740 0.032 0.000 2.251 154 C HN 0.464 nan 8.230 nan 0.000 0.488 155 P HA 0.262 nan 4.420 nan 0.000 0.274 155 P C -2.040 175.242 177.300 -0.030 0.000 1.237 155 P CA -1.094 61.974 63.100 -0.052 0.000 0.793 155 P CB 0.422 32.093 31.700 -0.049 0.000 0.977 156 P HA -0.115 nan 4.420 nan 0.000 0.217 156 P C 0.763 178.069 177.300 0.011 0.000 1.151 156 P CA 1.540 64.640 63.100 0.001 0.000 0.828 156 P CB -0.336 31.370 31.700 0.010 0.000 0.788 157 N N 0.073 118.775 118.700 0.003 0.000 2.449 157 N HA 0.042 4.781 4.740 -0.001 0.000 0.191 157 N C 0.380 175.890 175.510 -0.000 0.000 1.161 157 N CA -0.038 53.017 53.050 0.009 0.000 0.863 157 N CB -0.829 37.661 38.487 0.006 0.000 0.980 157 N HN -0.047 nan 8.380 nan 0.000 0.458 158 A N 1.799 124.611 122.820 -0.013 0.000 2.580 158 A HA -0.004 4.316 4.320 -0.001 0.000 0.244 158 A C 0.519 178.091 177.584 -0.020 0.000 1.045 158 A CA 0.064 52.085 52.037 -0.026 0.000 0.761 158 A CB -0.084 18.894 19.000 -0.036 0.000 0.962 158 A HN 0.586 nan 8.150 nan 0.000 0.512 159 D N 1.673 122.058 120.400 -0.026 0.000 2.348 159 D HA 0.061 4.701 4.640 -0.001 0.000 0.249 159 D C 0.547 176.824 176.300 -0.038 0.000 1.110 159 D CA -0.163 53.826 54.000 -0.020 0.000 0.967 159 D CB 0.687 41.478 40.800 -0.016 0.000 1.139 159 D HN 0.517 nan 8.370 nan 0.000 0.466 160 D N 0.076 120.462 120.400 -0.023 0.000 2.172 160 D HA -0.231 4.409 4.640 -0.001 0.000 0.196 160 D C 1.053 177.284 176.300 -0.115 0.000 0.999 160 D CA 1.590 55.569 54.000 -0.036 0.000 0.856 160 D CB 0.110 40.908 40.800 -0.002 0.000 0.934 160 D HN 0.325 nan 8.370 nan 0.000 0.453 161 D N -0.624 119.712 120.400 -0.107 0.000 2.104 161 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 161 D C 1.943 178.135 176.300 -0.180 0.000 0.994 161 D CA 0.576 54.490 54.000 -0.143 0.000 0.830 161 D CB -0.419 40.319 40.800 -0.104 0.000 0.959 161 D HN 0.235 nan 8.370 nan 0.000 0.452 162 L N 0.419 121.557 121.223 -0.141 0.000 2.056 162 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 162 L C 2.053 178.819 176.870 -0.174 0.000 1.078 162 L CA 1.315 56.063 54.840 -0.154 0.000 0.749 162 L CB -0.631 41.365 42.059 -0.105 0.000 0.901 162 L HN 0.030 nan 8.230 nan 0.000 0.433 163 L N -0.685 120.458 121.223 -0.134 0.000 2.081 163 L HA -0.239 4.100 4.340 -0.001 0.000 0.212 163 L C 2.670 179.424 176.870 -0.193 0.000 1.080 163 L CA 1.596 56.377 54.840 -0.099 0.000 0.754 163 L CB -0.543 41.525 42.059 0.015 0.000 0.893 163 L HN 0.227 nan 8.230 nan 0.000 0.433 164 R N -0.878 119.409 120.500 -0.354 0.000 2.153 164 R HA -0.091 4.248 4.340 -0.001 0.000 0.218 164 R C 2.289 178.338 176.300 -0.418 0.000 1.072 164 R CA 0.694 56.506 56.100 -0.480 0.000 0.990 164 R CB -0.169 29.796 30.300 -0.559 0.000 0.889 164 R HN 0.443 nan 8.270 nan 0.000 0.452 165 Q N 0.120 119.651 119.800 -0.449 0.000 2.083 165 Q HA -0.087 4.252 4.340 -0.001 0.000 0.198 165 Q C 2.132 177.734 176.000 -0.664 0.000 0.969 165 Q CA 1.316 56.665 55.803 -0.756 0.000 0.838 165 Q CB 0.176 28.517 28.738 -0.661 0.000 0.900 165 Q HN 0.142 nan 8.270 nan 0.000 0.436 166 V N 0.817 120.518 119.914 -0.354 0.000 2.332 166 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 166 V C 2.201 178.276 176.094 -0.030 0.000 1.055 166 V CA 1.867 64.071 62.300 -0.160 0.000 1.038 166 V CB -0.966 30.817 31.823 -0.067 0.000 0.651 166 V HN 0.396 nan 8.190 nan 0.000 0.450 167 A N -0.889 121.896 122.820 -0.058 0.000 1.930 167 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 167 A C 2.534 180.126 177.584 0.013 0.000 1.175 167 A CA 2.026 54.077 52.037 0.022 0.000 0.627 167 A CB -0.589 18.461 19.000 0.083 0.000 0.815 167 A HN 0.468 nan 8.150 nan 0.000 0.443 168 S N -1.825 113.813 115.700 -0.104 0.000 2.357 168 S HA -0.079 4.390 4.470 -0.001 0.000 0.221 168 S C 1.858 176.537 174.600 0.132 0.000 1.031 168 S CA 1.241 59.410 58.200 -0.051 0.000 0.982 168 S CB -0.387 62.659 63.200 -0.257 0.000 0.853 168 S HN 0.585 nan 8.310 nan 0.000 0.458 169 Y N 1.465 121.778 120.300 0.021 0.000 2.448 169 Y HA 0.377 4.926 4.550 -0.001 0.000 0.289 169 Y C 1.675 177.771 175.900 0.326 0.000 1.114 169 Y CA -0.484 57.678 58.100 0.104 0.000 1.235 169 Y CB -1.176 37.230 38.460 -0.090 0.000 1.045 169 Y HN 0.264 nan 8.280 nan 0.000 0.554 170 G N 0.509 109.599 108.800 0.483 0.000 2.528 170 G HA2 0.560 4.519 3.960 -0.001 0.000 0.289 170 G HA3 0.560 4.519 3.960 -0.001 0.000 0.289 170 G C -0.051 174.940 174.900 0.152 0.000 1.192 170 G CA -0.465 44.858 45.100 0.373 0.000 0.921 170 G HN -0.072 nan 8.290 nan 0.000 0.512 171 R N -1.457 119.060 120.500 0.028 0.000 2.795 171 R HA 0.545 4.884 4.340 -0.001 0.000 0.268 171 R C 0.907 177.159 176.300 -0.080 0.000 1.041 171 R CA 0.003 56.112 56.100 0.015 0.000 0.927 171 R CB 1.082 31.402 30.300 0.033 0.000 1.235 171 R HN 1.215 nan 8.270 nan 0.000 0.463 172 G N 0.613 109.402 108.800 -0.017 0.000 5.186 172 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.291 172 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.291 172 G C -0.303 174.542 174.900 -0.093 0.000 1.394 172 G CA 1.562 46.594 45.100 -0.112 0.000 1.121 172 G HN 0.708 nan 8.290 nan 0.000 0.802 173 Y N -2.012 118.118 120.300 -0.282 0.000 2.689 173 Y HA 0.777 5.326 4.550 -0.001 0.000 0.333 173 Y C -0.339 175.521 175.900 -0.066 0.000 1.190 173 Y CA -0.629 57.406 58.100 -0.109 0.000 1.063 173 Y CB 0.758 39.207 38.460 -0.019 0.000 1.294 173 Y HN 0.263 nan 8.280 nan 0.000 0.466 174 T N 1.615 116.295 114.554 0.210 0.000 2.797 174 T HA 0.252 4.601 4.350 -0.001 0.000 0.279 174 T C -1.813 173.066 174.700 0.299 0.000 0.991 174 T CA -0.412 61.774 62.100 0.144 0.000 0.979 174 T CB 0.570 69.495 68.868 0.094 0.000 0.943 174 T HN 0.582 nan 8.240 nan 0.000 0.444 175 Y N 3.870 124.266 120.300 0.160 0.000 2.425 175 Y HA 0.494 5.043 4.550 -0.001 0.000 0.347 175 Y C -0.549 175.392 175.900 0.069 0.000 0.976 175 Y CA -1.281 56.938 58.100 0.198 0.000 1.190 175 Y CB 0.334 38.870 38.460 0.127 0.000 1.136 175 Y HN 0.443 nan 8.280 nan 0.000 0.517 176 L N 7.812 129.030 121.223 -0.009 0.000 2.255 176 L HA 0.392 4.731 4.340 -0.001 0.000 0.289 176 L C -1.327 175.560 176.870 0.028 0.000 1.046 176 L CA -0.551 54.301 54.840 0.021 0.000 0.816 176 L CB 0.515 42.550 42.059 -0.040 0.000 1.197 176 L HN 0.652 nan 8.230 nan 0.000 0.427 177 L N 3.997 125.250 121.223 0.050 0.000 2.349 177 L HA 0.309 4.649 4.340 -0.001 0.000 0.275 177 L C 1.367 178.216 176.870 -0.035 0.000 1.115 177 L CA 0.821 55.633 54.840 -0.046 0.000 0.820 177 L CB 1.499 43.408 42.059 -0.250 0.000 1.135 177 L HN 0.877 nan 8.230 nan 0.000 0.445 178 S N 4.042 119.754 115.700 0.019 0.000 2.489 178 S HA 0.092 4.561 4.470 -0.001 0.000 0.228 178 S C 0.512 175.142 174.600 0.049 0.000 0.995 178 S CA 0.324 58.556 58.200 0.052 0.000 0.934 178 S CB -0.225 63.037 63.200 0.103 0.000 0.771 178 S HN 0.759 nan 8.310 nan 0.000 0.522 179 R N 0.317 120.836 120.500 0.031 0.000 2.690 179 R HA 0.524 4.863 4.340 -0.001 0.000 0.269 179 R C -0.442 175.874 176.300 0.028 0.000 1.037 179 R CA -0.361 55.772 56.100 0.055 0.000 0.877 179 R CB 0.448 30.820 30.300 0.119 0.000 1.255 179 R HN 0.091 nan 8.270 nan 0.000 0.467 180 S N 0.571 116.295 115.700 0.040 0.000 2.632 180 S HA 0.661 5.130 4.470 -0.001 0.000 0.254 180 S C 0.907 175.582 174.600 0.126 0.000 1.291 180 S CA 0.465 58.693 58.200 0.047 0.000 0.974 180 S CB 0.066 63.289 63.200 0.038 0.000 1.016 180 S HN 1.706 nan 8.310 nan 0.000 0.579 181 G N -1.224 107.650 108.800 0.123 0.000 2.632 181 G HA2 0.014 3.973 3.960 -0.001 0.000 0.224 181 G HA3 0.014 3.973 3.960 -0.001 0.000 0.224 181 G C -0.224 174.831 174.900 0.259 0.000 1.341 181 G CA 0.015 45.208 45.100 0.155 0.000 0.880 181 G HN 2.118 nan 8.290 nan 0.000 0.566 182 V N -2.813 117.226 119.914 0.209 0.000 3.103 182 V HA 0.922 5.041 4.120 -0.001 0.000 0.318 182 V C 1.155 177.182 176.094 -0.112 0.000 1.114 182 V CA 0.229 62.630 62.300 0.167 0.000 1.020 182 V CB 1.130 32.988 31.823 0.057 0.000 1.085 182 V HN 2.348 nan 8.190 nan 0.000 0.446 183 T N -0.454 113.799 114.554 -0.502 0.000 2.939 183 T HA 0.519 4.869 4.350 -0.001 0.000 0.312 183 T C 0.333 174.811 174.700 -0.370 0.000 1.064 183 T CA 0.538 62.123 62.100 -0.857 0.000 1.136 183 T CB 0.159 68.621 68.868 -0.677 0.000 1.035 183 T HN 2.113 nan 8.240 nan 0.000 0.538 193 L N -0.570 120.761 121.223 0.180 0.000 2.817 193 L HA 0.146 4.486 4.340 -0.001 0.000 0.248 193 L C 1.775 178.662 176.870 0.028 0.000 1.133 193 L CA -0.084 54.783 54.840 0.046 0.000 0.935 193 L CB 0.036 42.074 42.059 -0.034 0.000 1.266 193 L HN 0.163 nan 8.230 nan 0.000 0.535 194 H N -1.101 117.995 119.070 0.044 0.000 2.387 194 H HA -0.206 4.349 4.556 -0.001 0.000 0.299 194 H C 2.156 177.539 175.328 0.091 0.000 1.099 194 H CA 2.068 58.141 56.048 0.042 0.000 1.315 194 H CB -0.090 29.691 29.762 0.031 0.000 1.380 194 H HN 0.344 nan 8.280 nan 0.000 0.513 195 H N -0.135 119.003 119.070 0.112 0.000 2.276 195 H HA -0.112 4.443 4.556 -0.001 0.000 0.301 195 H C 1.642 176.979 175.328 0.016 0.000 1.073 195 H CA 0.981 57.057 56.048 0.046 0.000 1.311 195 H CB 0.156 29.941 29.762 0.038 0.000 1.379 195 H HN 0.124 nan 8.280 nan 0.000 0.494 196 L N 1.018 122.229 121.223 -0.020 0.000 2.021 196 L HA -0.251 4.088 4.340 -0.001 0.000 0.215 196 L C 2.655 179.473 176.870 -0.087 0.000 1.074 196 L CA 1.478 56.253 54.840 -0.107 0.000 0.760 196 L CB -0.975 41.056 42.059 -0.048 0.000 0.889 196 L HN 0.405 nan 8.230 nan 0.000 0.433 197 I N -1.081 119.459 120.570 -0.050 0.000 2.226 197 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 197 I C 2.507 178.575 176.117 -0.082 0.000 1.100 197 I CA 0.900 62.157 61.300 -0.071 0.000 1.374 197 I CB -0.408 37.538 38.000 -0.091 0.000 1.057 197 I HN 0.264 nan 8.210 nan 0.000 0.413 198 E N 1.240 121.408 120.200 -0.054 0.000 2.051 198 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 198 E C 2.144 178.636 176.600 -0.180 0.000 0.991 198 E CA 1.303 57.657 56.400 -0.077 0.000 0.799 198 E CB -0.279 29.426 29.700 0.008 0.000 0.748 198 E HN 0.437 nan 8.360 nan 0.000 0.449 199 K N 0.377 120.650 120.400 -0.211 0.000 2.032 199 K HA -0.113 4.206 4.320 -0.001 0.000 0.209 199 K C 2.370 178.785 176.600 -0.308 0.000 1.048 199 K CA 1.124 57.208 56.287 -0.339 0.000 0.927 199 K CB -0.305 32.015 32.500 -0.300 0.000 0.712 199 K HN 0.042 nan 8.250 nan 0.000 0.441 200 L N 0.959 122.108 121.223 -0.124 0.000 2.043 200 L HA -0.260 4.080 4.340 -0.001 0.000 0.212 200 L C 2.312 179.115 176.870 -0.112 0.000 1.075 200 L CA 1.537 56.346 54.840 -0.052 0.000 0.752 200 L CB -0.429 41.617 42.059 -0.022 0.000 0.891 200 L HN 0.112 nan 8.230 nan 0.000 0.432 201 K N -0.235 120.062 120.400 -0.171 0.000 2.097 201 K HA -0.196 4.124 4.320 -0.001 0.000 0.205 201 K C 2.136 178.530 176.600 -0.343 0.000 1.050 201 K CA 1.161 57.319 56.287 -0.215 0.000 0.938 201 K CB -0.099 32.290 32.500 -0.184 0.000 0.718 201 K HN 0.300 nan 8.250 nan 0.000 0.442 202 E N 0.030 119.993 120.200 -0.395 0.000 2.118 202 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 202 E C 0.651 176.972 176.600 -0.464 0.000 0.992 202 E CA 1.229 57.322 56.400 -0.512 0.000 0.804 202 E CB 0.104 29.378 29.700 -0.711 0.000 0.741 202 E HN 0.340 nan 8.360 nan 0.000 0.458 203 Y N -0.608 119.650 120.300 -0.070 0.000 2.532 203 Y HA 0.157 4.706 4.550 -0.000 0.000 0.283 203 Y C -0.241 175.774 175.900 0.191 0.000 1.181 203 Y CA 0.302 58.455 58.100 0.087 0.000 1.256 203 Y CB -0.436 38.034 38.460 0.016 0.000 1.112 203 Y HN 0.133 nan 8.280 nan 0.000 0.521 204 H N -1.671 117.438 119.070 0.064 0.000 2.791 204 H HA -0.127 4.429 4.556 -0.001 0.000 0.302 204 H C 0.960 176.314 175.328 0.042 0.000 1.198 204 H CA -0.195 55.875 56.048 0.037 0.000 1.145 204 H CB -1.447 28.343 29.762 0.046 0.000 1.385 204 H HN 0.442 nan 8.280 nan 0.000 0.409 205 A N 0.253 123.137 122.820 0.107 0.000 2.455 205 A HA 0.587 4.906 4.320 -0.001 0.000 0.244 205 A C 1.185 178.797 177.584 0.047 0.000 1.099 205 A CA 0.109 52.193 52.037 0.079 0.000 0.786 205 A CB 0.190 19.221 19.000 0.052 0.000 1.051 205 A HN 0.846 nan 8.150 nan 0.000 0.508 206 A N 0.746 123.593 122.820 0.044 0.000 2.366 206 A HA 0.580 4.900 4.320 -0.001 0.000 0.249 206 A C -2.302 175.253 177.584 -0.048 0.000 1.084 206 A CA -1.312 50.736 52.037 0.018 0.000 0.794 206 A CB -0.713 18.307 19.000 0.032 0.000 1.034 206 A HN 0.621 nan 8.150 nan 0.000 0.491 207 P HA 0.210 nan 4.420 nan 0.000 0.264 207 P C -0.483 176.698 177.300 -0.198 0.000 1.183 207 P CA 0.530 63.421 63.100 -0.348 0.000 0.763 207 P CB 0.436 31.554 31.700 -0.969 0.000 0.807 208 A N 4.206 126.931 122.820 -0.158 0.000 2.331 208 A HA 0.516 4.836 4.320 -0.001 0.000 0.283 208 A C -0.345 177.178 177.584 -0.102 0.000 1.142 208 A CA -0.539 51.453 52.037 -0.074 0.000 0.812 208 A CB -0.106 18.852 19.000 -0.069 0.000 1.074 208 A HN 0.503 nan 8.150 nan 0.000 0.497 209 L N 2.205 123.371 121.223 -0.095 0.000 2.296 209 L HA 0.411 4.750 4.340 -0.001 0.000 0.286 209 L C 0.403 177.121 176.870 -0.254 0.000 1.023 209 L CA -0.349 54.363 54.840 -0.213 0.000 0.812 209 L CB 1.477 43.268 42.059 -0.446 0.000 1.223 209 L HN 0.845 nan 8.230 nan 0.000 0.421 210 Q N 1.892 121.583 119.800 -0.182 0.000 2.267 210 Q HA 0.578 4.917 4.340 -0.001 0.000 0.255 210 Q C -0.397 175.503 176.000 -0.168 0.000 0.923 210 Q CA -0.315 55.400 55.803 -0.147 0.000 0.925 210 Q CB 1.609 30.308 28.738 -0.065 0.000 1.195 210 Q HN 0.829 nan 8.270 nan 0.000 0.417 211 G N 2.132 110.840 108.800 -0.154 0.000 2.642 211 G HA2 0.682 4.641 3.960 -0.001 0.000 0.293 211 G HA3 0.682 4.641 3.960 -0.001 0.000 0.293 211 G C -1.555 173.652 174.900 0.511 0.000 1.341 211 G CA -0.537 44.596 45.100 0.055 0.000 0.916 211 G HN 0.613 nan 8.290 nan 0.000 0.474 212 F N -0.701 119.347 119.950 0.163 0.000 2.158 212 F HA 0.065 4.591 4.527 -0.001 0.000 0.514 212 F C 1.272 177.123 175.800 0.086 0.000 1.280 212 F CA 0.949 59.023 58.000 0.124 0.000 1.650 212 F CB -0.960 38.117 39.000 0.127 0.000 2.635 212 F HN 2.055 nan 8.300 nan 0.000 0.725 213 G N 1.915 110.805 108.800 0.149 0.000 2.184 213 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.264 213 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.264 213 G C 0.129 175.103 174.900 0.123 0.000 0.975 213 G CA -0.112 45.056 45.100 0.114 0.000 0.642 213 G HN 0.798 nan 8.290 nan 0.000 0.536 214 I N 2.338 122.998 120.570 0.148 0.000 2.578 214 I HA 0.287 4.457 4.170 -0.001 0.000 0.286 214 I C 1.408 177.641 176.117 0.193 0.000 1.126 214 I CA 1.119 62.511 61.300 0.154 0.000 1.380 214 I CB 0.327 38.436 38.000 0.182 0.000 1.408 214 I HN 0.431 nan 8.210 nan 0.000 0.532 215 S N 2.548 118.351 115.700 0.172 0.000 2.817 215 S HA 0.198 4.667 4.470 -0.001 0.000 0.262 215 S C 0.339 175.112 174.600 0.288 0.000 1.051 215 S CA -0.289 58.059 58.200 0.246 0.000 1.185 215 S CB 0.278 63.559 63.200 0.134 0.000 1.152 215 S HN 0.596 nan 8.310 nan 0.000 0.653 216 S N 0.453 116.250 115.700 0.161 0.000 2.549 216 S HA 0.688 5.158 4.470 -0.001 0.000 0.280 216 S C -2.750 171.838 174.600 -0.021 0.000 1.109 216 S CA -1.309 56.947 58.200 0.093 0.000 0.905 216 S CB 1.742 64.985 63.200 0.073 0.000 1.081 216 S HN -0.120 nan 8.310 nan 0.000 0.477 217 P HA -0.172 nan 4.420 nan 0.000 0.217 217 P C 0.988 178.240 177.300 -0.080 0.000 1.151 217 P CA 1.565 64.575 63.100 -0.151 0.000 0.849 217 P CB -0.082 31.525 31.700 -0.155 0.000 0.787 218 E N -0.261 119.916 120.200 -0.039 0.000 2.171 218 E HA -0.244 4.105 4.350 -0.001 0.000 0.197 218 E C 2.078 178.672 176.600 -0.010 0.000 0.997 218 E CA 1.027 57.416 56.400 -0.019 0.000 0.810 218 E CB -0.626 29.074 29.700 -0.001 0.000 0.738 218 E HN 0.456 nan 8.360 nan 0.000 0.467 219 Q N 0.366 120.165 119.800 -0.001 0.000 2.187 219 Q HA -0.065 4.274 4.340 -0.001 0.000 0.199 219 Q C 2.322 178.327 176.000 0.008 0.000 0.957 219 Q CA 0.766 56.579 55.803 0.017 0.000 0.857 219 Q CB 0.247 29.011 28.738 0.043 0.000 0.929 219 Q HN 0.138 nan 8.270 nan 0.000 0.453 220 V N 0.797 120.704 119.914 -0.013 0.000 2.307 220 V HA -0.281 3.839 4.120 -0.001 0.000 0.245 220 V C 2.429 178.514 176.094 -0.015 0.000 1.045 220 V CA 2.024 64.317 62.300 -0.011 0.000 1.024 220 V CB -0.842 30.933 31.823 -0.079 0.000 0.651 220 V HN 0.484 nan 8.190 nan 0.000 0.449 221 S N 1.368 117.051 115.700 -0.028 0.000 2.356 221 S HA -0.194 4.275 4.470 -0.001 0.000 0.223 221 S C 2.133 176.728 174.600 -0.008 0.000 1.032 221 S CA 1.536 59.724 58.200 -0.020 0.000 1.005 221 S CB -0.686 62.500 63.200 -0.024 0.000 0.867 221 S HN 0.580 nan 8.310 nan 0.000 0.449 222 A N 2.366 125.184 122.820 -0.003 0.000 1.908 222 A HA 0.233 4.552 4.320 -0.001 0.000 0.218 222 A C 2.601 180.175 177.584 -0.016 0.000 1.181 222 A CA 2.034 54.074 52.037 0.005 0.000 0.627 222 A CB -1.609 17.401 19.000 0.017 0.000 0.818 222 A HN 0.963 nan 8.150 nan 0.000 0.445 223 A N -0.429 122.379 122.820 -0.019 0.000 1.883 223 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 223 A C 2.221 179.772 177.584 -0.054 0.000 1.186 223 A CA 2.008 54.018 52.037 -0.045 0.000 0.624 223 A CB -1.053 17.930 19.000 -0.027 0.000 0.822 223 A HN 0.516 nan 8.150 nan 0.000 0.444 224 V N -0.352 119.545 119.914 -0.028 0.000 2.407 224 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 224 V C 2.580 178.656 176.094 -0.029 0.000 1.055 224 V CA 2.273 64.558 62.300 -0.025 0.000 1.049 224 V CB -0.885 30.934 31.823 -0.007 0.000 0.662 224 V HN 0.594 nan 8.190 nan 0.000 0.455 225 R N 0.588 121.077 120.500 -0.019 0.000 2.092 225 R HA -0.040 4.299 4.340 -0.001 0.000 0.231 225 R C 2.199 178.494 176.300 -0.008 0.000 1.119 225 R CA 1.340 57.441 56.100 0.001 0.000 0.970 225 R CB -0.573 29.741 30.300 0.023 0.000 0.864 225 R HN 0.488 nan 8.270 nan 0.000 0.440 226 A N -0.820 121.952 122.820 -0.080 0.000 2.225 226 A HA 0.070 4.390 4.320 -0.001 0.000 0.215 226 A C 1.571 179.042 177.584 -0.188 0.000 1.164 226 A CA 1.324 53.210 52.037 -0.251 0.000 0.710 226 A CB -0.534 18.150 19.000 -0.528 0.000 0.780 226 A HN 0.596 nan 8.150 nan 0.000 0.473 227 G N -2.595 106.145 108.800 -0.100 0.000 2.213 227 G HA2 0.131 4.091 3.960 -0.001 0.000 0.226 227 G HA3 0.131 4.091 3.960 -0.001 0.000 0.226 227 G C 0.476 175.318 174.900 -0.098 0.000 0.992 227 G CA 0.226 45.277 45.100 -0.083 0.000 0.632 227 G HN 1.619 nan 8.290 nan 0.000 0.511 228 A N 0.531 123.285 122.820 -0.110 0.000 2.462 228 A HA 0.744 5.064 4.320 -0.001 0.000 0.243 228 A C 1.639 179.173 177.584 -0.084 0.000 1.076 228 A CA 1.116 53.091 52.037 -0.103 0.000 0.773 228 A CB 0.642 19.582 19.000 -0.099 0.000 1.010 228 A HN 1.782 nan 8.150 nan 0.000 0.493 229 A N 1.626 124.377 122.820 -0.114 0.000 2.206 229 A HA 0.479 4.799 4.320 -0.001 0.000 0.211 229 A C 1.162 178.759 177.584 0.021 0.000 1.158 229 A CA 1.424 53.406 52.037 -0.092 0.000 0.761 229 A CB -0.665 18.150 19.000 -0.308 0.000 0.801 229 A HN 2.344 nan 8.150 nan 0.000 0.473 230 G N -3.101 105.694 108.800 -0.008 0.000 2.317 230 G HA2 0.617 4.577 3.960 -0.001 0.000 0.293 230 G HA3 0.617 4.577 3.960 -0.001 0.000 0.293 230 G C -1.192 173.697 174.900 -0.017 0.000 1.287 230 G CA 0.002 45.119 45.100 0.029 0.000 0.850 230 G HN 1.220 nan 8.290 nan 0.000 0.515 231 A N -0.976 121.855 122.820 0.019 0.000 2.556 231 A HA 0.902 5.221 4.320 -0.001 0.000 0.294 231 A C -1.240 176.339 177.584 -0.010 0.000 1.091 231 A CA -0.605 51.441 52.037 0.015 0.000 0.704 231 A CB 1.476 20.536 19.000 0.100 0.000 1.300 231 A HN 1.027 nan 8.150 nan 0.000 0.406 232 I N 0.528 121.077 120.570 -0.035 0.000 2.608 232 I HA 0.553 4.723 4.170 -0.001 0.000 0.295 232 I C -0.129 176.058 176.117 0.116 0.000 1.049 232 I CA -0.421 60.850 61.300 -0.049 0.000 1.063 232 I CB 2.370 40.308 38.000 -0.103 0.000 1.248 232 I HN 0.535 nan 8.210 nan 0.000 0.424 233 S N 2.888 118.685 115.700 0.162 0.000 2.594 233 S HA 0.711 5.180 4.470 -0.001 0.000 0.296 233 S C 0.168 174.922 174.600 0.256 0.000 1.124 233 S CA -0.195 58.175 58.200 0.284 0.000 1.011 233 S CB 1.495 65.010 63.200 0.524 0.000 1.016 233 S HN 0.867 nan 8.310 nan 0.000 0.485 234 G N 2.149 111.068 108.800 0.198 0.000 2.868 234 G HA2 0.084 4.044 3.960 -0.001 0.000 0.201 234 G HA3 0.084 4.044 3.960 -0.001 0.000 0.201 234 G C 1.303 176.304 174.900 0.168 0.000 1.130 234 G CA 0.459 45.720 45.100 0.267 0.000 0.777 234 G HN 0.637 nan 8.290 nan 0.000 0.680 235 S N 1.694 117.417 115.700 0.038 0.000 2.368 235 S HA -0.201 4.268 4.470 -0.001 0.000 0.226 235 S C 2.720 177.321 174.600 0.000 0.000 1.044 235 S CA 1.856 60.056 58.200 0.001 0.000 1.062 235 S CB -0.520 62.645 63.200 -0.059 0.000 0.931 235 S HN 0.623 nan 8.310 nan 0.000 0.440 236 A N 1.206 124.026 122.820 0.001 0.000 1.972 236 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 236 A C 2.032 179.502 177.584 -0.191 0.000 1.169 236 A CA 1.101 53.064 52.037 -0.123 0.000 0.635 236 A CB -0.552 18.372 19.000 -0.126 0.000 0.810 236 A HN 0.437 nan 8.150 nan 0.000 0.446 237 I N -0.162 120.403 120.570 -0.009 0.000 2.233 237 I HA -0.153 4.017 4.170 -0.001 0.000 0.243 237 I C 2.456 178.563 176.117 -0.016 0.000 1.093 237 I CA 1.164 62.468 61.300 0.008 0.000 1.380 237 I CB -1.145 36.949 38.000 0.157 0.000 1.067 237 I HN 0.155 nan 8.210 nan 0.000 0.413 238 V N 1.169 121.108 119.914 0.042 0.000 2.392 238 V HA -0.282 3.838 4.120 -0.001 0.000 0.249 238 V C 2.462 178.545 176.094 -0.017 0.000 1.059 238 V CA 1.611 63.929 62.300 0.030 0.000 1.051 238 V CB -0.913 30.961 31.823 0.085 0.000 0.658 238 V HN 0.386 nan 8.190 nan 0.000 0.455 239 K N -0.049 120.323 120.400 -0.047 0.000 2.089 239 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 239 K C 2.003 178.560 176.600 -0.073 0.000 1.048 239 K CA 1.910 58.158 56.287 -0.064 0.000 0.926 239 K CB -0.398 32.047 32.500 -0.091 0.000 0.714 239 K HN 0.425 nan 8.250 nan 0.000 0.448 240 I N 0.659 121.166 120.570 -0.106 0.000 2.361 240 I HA -0.282 3.888 4.170 -0.001 0.000 0.251 240 I C 2.118 178.206 176.117 -0.047 0.000 1.133 240 I CA 1.157 62.401 61.300 -0.093 0.000 1.413 240 I CB -0.229 37.696 38.000 -0.126 0.000 1.073 240 I HN 0.150 nan 8.210 nan 0.000 0.424 241 I N 0.446 120.995 120.570 -0.035 0.000 2.193 241 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 241 I C 2.681 178.786 176.117 -0.020 0.000 1.084 241 I CA 1.434 62.720 61.300 -0.022 0.000 1.365 241 I CB -0.389 37.599 38.000 -0.019 0.000 1.064 241 I HN 0.262 nan 8.210 nan 0.000 0.410 242 E N 1.712 121.900 120.200 -0.020 0.000 2.106 242 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 242 E C 2.012 178.602 176.600 -0.016 0.000 0.984 242 E CA 1.190 57.582 56.400 -0.014 0.000 0.806 242 E CB 0.080 29.773 29.700 -0.013 0.000 0.750 242 E HN 0.401 nan 8.360 nan 0.000 0.458 243 K N 0.025 120.411 120.400 -0.024 0.000 2.283 243 K HA -0.032 4.288 4.320 -0.001 0.000 0.202 243 K C 0.969 177.560 176.600 -0.016 0.000 1.048 243 K CA 0.850 57.124 56.287 -0.022 0.000 0.948 243 K CB 0.086 32.568 32.500 -0.030 0.000 0.742 243 K HN 0.131 nan 8.250 nan 0.000 0.458 244 N N 0.540 119.231 118.700 -0.015 0.000 2.275 244 N HA 0.100 4.840 4.740 -0.001 0.000 0.236 244 N C 0.956 176.462 175.510 -0.007 0.000 1.154 244 N CA 0.079 53.123 53.050 -0.010 0.000 0.866 244 N CB 0.601 39.083 38.487 -0.009 0.000 1.093 244 N HN 0.095 nan 8.380 nan 0.000 0.515 245 L N 0.502 121.721 121.223 -0.007 0.000 2.187 245 L HA -0.108 4.231 4.340 -0.001 0.000 0.213 245 L C 2.354 179.222 176.870 -0.003 0.000 1.100 245 L CA 1.091 55.928 54.840 -0.005 0.000 0.765 245 L CB -0.236 41.820 42.059 -0.004 0.000 0.904 245 L HN 0.155 nan 8.230 nan 0.000 0.437 246 A N -0.854 121.965 122.820 -0.003 0.000 2.016 246 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 246 A C 1.147 178.731 177.584 -0.001 0.000 1.162 246 A CA 0.970 53.007 52.037 -0.001 0.000 0.662 246 A CB -0.128 18.872 19.000 -0.001 0.000 0.812 246 A HN 0.394 nan 8.150 nan 0.000 0.450 247 S N -0.615 115.084 115.700 -0.001 0.000 2.718 247 S HA 0.483 4.952 4.470 -0.001 0.000 0.294 247 S C -2.414 172.187 174.600 0.000 0.000 1.157 247 S CA -1.242 56.958 58.200 -0.000 0.000 1.121 247 S CB 1.734 64.934 63.200 0.001 0.000 1.015 247 S HN 0.005 nan 8.310 nan 0.000 0.479 248 P HA -0.143 nan 4.420 nan 0.000 0.214 248 P C 1.375 178.676 177.300 0.003 0.000 1.163 248 P CA 1.285 64.385 63.100 0.000 0.000 0.889 248 P CB 0.159 31.859 31.700 0.000 0.000 0.790 249 K N -0.389 120.014 120.400 0.004 0.000 2.020 249 K HA -0.249 4.071 4.320 -0.001 0.000 0.212 249 K C 2.377 178.981 176.600 0.008 0.000 1.050 249 K CA 1.684 57.975 56.287 0.006 0.000 0.929 249 K CB -0.585 31.919 32.500 0.006 0.000 0.714 249 K HN 0.144 nan 8.250 nan 0.000 0.443 250 Q N 0.596 120.400 119.800 0.006 0.000 2.173 250 Q HA -0.243 4.097 4.340 -0.001 0.000 0.208 250 Q C 2.140 178.145 176.000 0.008 0.000 0.989 250 Q CA 1.616 57.423 55.803 0.007 0.000 0.872 250 Q CB -0.047 28.694 28.738 0.004 0.000 0.909 250 Q HN 0.361 nan 8.270 nan 0.000 0.420 251 M N 0.015 119.618 119.600 0.005 0.000 2.082 251 M HA -0.263 4.216 4.480 -0.001 0.000 0.258 251 M C 1.938 178.246 176.300 0.013 0.000 1.071 251 M CA 1.706 57.009 55.300 0.004 0.000 1.103 251 M CB -0.138 32.462 32.600 -0.000 0.000 1.307 251 M HN 0.296 nan 8.290 nan 0.000 0.409 252 L N -0.302 120.930 121.223 0.014 0.000 2.083 252 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 252 L C 2.714 179.601 176.870 0.029 0.000 1.083 252 L CA 1.084 55.937 54.840 0.021 0.000 0.752 252 L CB -1.016 41.053 42.059 0.017 0.000 0.899 252 L HN 0.408 nan 8.230 nan 0.000 0.433 253 A N -0.137 122.698 122.820 0.025 0.000 1.877 253 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 253 A C 2.231 179.839 177.584 0.041 0.000 1.186 253 A CA 1.632 53.686 52.037 0.028 0.000 0.620 253 A CB -0.405 18.607 19.000 0.021 0.000 0.822 253 A HN 0.416 nan 8.150 nan 0.000 0.443 254 E N -0.369 119.854 120.200 0.038 0.000 2.152 254 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 254 E C 1.956 178.612 176.600 0.095 0.000 0.983 254 E CA 0.565 56.997 56.400 0.053 0.000 0.818 254 E CB -0.198 29.517 29.700 0.025 0.000 0.758 254 E HN 0.605 nan 8.360 nan 0.000 0.467 255 L N 0.544 121.817 121.223 0.084 0.000 2.012 255 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 255 L C 2.756 179.717 176.870 0.152 0.000 1.073 255 L CA 1.339 56.257 54.840 0.129 0.000 0.748 255 L CB -0.421 41.685 42.059 0.078 0.000 0.891 255 L HN 0.123 nan 8.230 nan 0.000 0.431 256 R N -0.199 120.358 120.500 0.095 0.000 2.082 256 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 256 R C 2.489 178.832 176.300 0.072 0.000 1.136 256 R CA 2.160 58.304 56.100 0.073 0.000 0.935 256 R CB -0.219 30.109 30.300 0.046 0.000 0.842 256 R HN 0.195 nan 8.270 nan 0.000 0.430 257 S N 0.263 116.008 115.700 0.075 0.000 2.359 257 S HA -0.188 4.282 4.470 -0.001 0.000 0.224 257 S C 1.529 176.173 174.600 0.072 0.000 1.035 257 S CA 1.535 59.771 58.200 0.059 0.000 1.018 257 S CB -0.504 62.736 63.200 0.066 0.000 0.876 257 S HN 0.405 nan 8.310 nan 0.000 0.448 258 F N 2.274 122.217 119.950 -0.010 0.000 2.134 258 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 258 F C 2.097 177.866 175.800 -0.051 0.000 1.097 258 F CA 0.898 58.883 58.000 -0.025 0.000 1.264 258 F CB -0.505 38.499 39.000 0.007 0.000 1.001 258 F HN -0.027 nan 8.300 nan 0.000 0.479 259 V N -1.151 118.751 119.914 -0.020 0.000 2.453 259 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 259 V C 2.606 178.569 176.094 -0.219 0.000 1.048 259 V CA 1.822 64.059 62.300 -0.104 0.000 1.049 259 V CB -0.773 31.157 31.823 0.177 0.000 0.672 259 V HN 0.411 nan 8.190 nan 0.000 0.457 260 S N -0.333 115.294 115.700 -0.121 0.000 2.382 260 S HA -0.186 4.284 4.470 -0.001 0.000 0.228 260 S C 2.160 176.638 174.600 -0.203 0.000 1.027 260 S CA 1.552 59.681 58.200 -0.118 0.000 0.991 260 S CB -0.279 62.886 63.200 -0.058 0.000 0.823 260 S HN 0.629 nan 8.310 nan 0.000 0.469 261 A N 1.936 124.602 122.820 -0.257 0.000 1.858 261 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 261 A C 2.211 179.545 177.584 -0.417 0.000 1.190 261 A CA 1.666 53.538 52.037 -0.275 0.000 0.617 261 A CB -0.607 18.233 19.000 -0.266 0.000 0.827 261 A HN 0.509 nan 8.150 nan 0.000 0.443 262 M N -0.455 118.699 119.600 -0.742 0.000 2.108 262 M HA -0.158 4.321 4.480 -0.001 0.000 0.261 262 M C 2.065 177.914 176.300 -0.751 0.000 1.066 262 M CA 2.144 56.837 55.300 -1.012 0.000 1.107 262 M CB -1.132 30.287 32.600 -1.970 0.000 1.356 262 M HN 0.441 nan 8.290 nan 0.000 0.406 263 K N 0.795 120.875 120.400 -0.532 0.000 2.103 263 K HA 0.091 4.410 4.320 -0.001 0.000 0.204 263 K C 1.908 178.425 176.600 -0.137 0.000 1.052 263 K CA 1.585 57.758 56.287 -0.190 0.000 0.945 263 K CB -0.583 31.893 32.500 -0.039 0.000 0.722 263 K HN 0.192 nan 8.250 nan 0.000 0.443 264 A N 0.663 123.384 122.820 -0.164 0.000 1.972 264 A HA -0.020 4.299 4.320 -0.001 0.000 0.219 264 A C 2.263 179.787 177.584 -0.100 0.000 1.169 264 A CA 1.820 53.793 52.037 -0.106 0.000 0.635 264 A CB -0.932 18.012 19.000 -0.094 0.000 0.810 264 A HN 0.406 nan 8.150 nan 0.000 0.446 265 A N 0.148 122.880 122.820 -0.146 0.000 2.216 265 A HA 0.067 4.386 4.320 -0.001 0.000 0.214 265 A C 2.110 179.650 177.584 -0.075 0.000 1.160 265 A CA 1.657 53.627 52.037 -0.113 0.000 0.725 265 A CB -0.634 18.280 19.000 -0.143 0.000 0.784 265 A HN 0.925 nan 8.150 nan 0.000 0.472 266 S N -1.218 114.446 115.700 -0.060 0.000 2.556 266 S HA 0.235 4.704 4.470 -0.001 0.000 0.216 266 S C 0.741 175.339 174.600 -0.002 0.000 0.970 266 S CA -0.512 57.680 58.200 -0.014 0.000 0.912 266 S CB 0.045 63.262 63.200 0.029 0.000 0.790 266 S HN 0.490 nan 8.310 nan 0.000 0.504 267 R N 1.649 122.140 120.500 -0.015 0.000 2.390 267 R HA 0.610 4.950 4.340 -0.001 0.000 0.291 267 R C 0.773 177.069 176.300 -0.007 0.000 1.070 267 R CA 0.105 56.200 56.100 -0.008 0.000 1.014 267 R CB 0.754 31.045 30.300 -0.015 0.000 1.007 267 R HN 0.418 nan 8.270 nan 0.000 0.466 268 A N 0.000 122.820 122.820 0.000 0.000 2.254 268 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.037 52.037 0.000 0.000 0.836 268 A CB 0.000 19.003 19.000 0.004 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486