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 2ifa_1_E DATA FIRST_RESID 2 DATA SEQUENCE SNFLDLQKQR RSIYALGKTV DLSKAELVAL IQNAIKQAPS AFNSQTSRAL DATA SEQUENCE VLFGQDSQDF WNKIAYSELE KVTPAEAFAG TKAKLESFAA GVGTILLFED DATA SEQUENCE QAVVRNLEEN FPLYAENFQP WSEQAHGIAL YAIWLALAEQ NIGXSVQHYN DATA SEQUENCE PLVDAQVAEK YDLPTNWKXR AQIPFGSIEA PAGEKEFXAD QERFKVFGDL DATA SEQUENCE E 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 0.000 174.614 174.600 0.024 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.206 63.200 0.011 0.000 0.593 3 N N 2.775 121.494 118.700 0.031 0.000 3.002 3 N HA 0.550 5.290 4.740 -0.001 0.000 0.331 3 N C 0.502 176.075 175.510 0.105 0.000 1.384 3 N CA -1.044 52.046 53.050 0.068 0.000 0.780 3 N CB -0.357 38.169 38.487 0.064 0.000 1.492 3 N HN 0.315 nan 8.380 nan 0.000 0.608 4 F N 0.056 119.996 119.950 -0.017 0.000 2.102 4 F HA 0.085 4.611 4.527 -0.001 0.000 0.298 4 F C 1.893 177.688 175.800 -0.010 0.000 1.105 4 F CA 1.053 59.042 58.000 -0.018 0.000 1.239 4 F CB -0.470 38.522 39.000 -0.014 0.000 0.991 4 F HN 0.491 nan 8.300 nan 0.000 0.474 5 L N 0.104 121.269 121.223 -0.098 0.000 2.089 5 L HA -0.299 4.040 4.340 -0.001 0.000 0.213 5 L C 2.110 178.866 176.870 -0.190 0.000 1.079 5 L CA 2.304 57.031 54.840 -0.188 0.000 0.758 5 L CB -0.642 41.381 42.059 -0.060 0.000 0.891 5 L HN 0.240 nan 8.230 nan 0.000 0.433 6 D N -0.609 119.723 120.400 -0.115 0.000 2.097 6 D HA -0.245 4.395 4.640 -0.001 0.000 0.195 6 D C 2.046 178.274 176.300 -0.119 0.000 0.989 6 D CA 1.237 55.184 54.000 -0.088 0.000 0.827 6 D CB -0.043 40.733 40.800 -0.041 0.000 0.966 6 D HN 0.260 nan 8.370 nan 0.000 0.456 7 L N 0.530 121.664 121.223 -0.147 0.000 2.083 7 L HA -0.113 4.227 4.340 -0.001 0.000 0.209 7 L C 2.117 178.842 176.870 -0.242 0.000 1.083 7 L CA 1.665 56.416 54.840 -0.150 0.000 0.752 7 L CB -0.715 41.291 42.059 -0.089 0.000 0.899 7 L HN 0.123 nan 8.230 nan 0.000 0.433 8 Q N -0.449 119.098 119.800 -0.421 0.000 2.061 8 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 8 Q C 2.253 178.142 176.000 -0.186 0.000 0.984 8 Q CA 2.181 57.759 55.803 -0.375 0.000 0.846 8 Q CB -0.153 28.299 28.738 -0.475 0.000 0.902 8 Q HN 0.513 nan 8.270 nan 0.000 0.421 9 K N 0.506 120.820 120.400 -0.143 0.000 2.063 9 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 9 K C 2.116 178.680 176.600 -0.060 0.000 1.048 9 K CA 1.422 57.669 56.287 -0.067 0.000 0.928 9 K CB -0.102 32.367 32.500 -0.052 0.000 0.713 9 K HN 0.206 nan 8.250 nan 0.000 0.442 10 Q N 1.102 120.858 119.800 -0.073 0.000 2.167 10 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 10 Q C 0.561 176.526 176.000 -0.058 0.000 0.970 10 Q CA 0.673 56.447 55.803 -0.048 0.000 0.855 10 Q CB 0.209 28.924 28.738 -0.038 0.000 0.911 10 Q HN 0.070 nan 8.270 nan 0.000 0.438 11 R N 1.387 121.820 120.500 -0.111 0.000 2.370 11 R HA 0.071 4.410 4.340 -0.001 0.000 0.309 11 R C -0.916 175.244 176.300 -0.234 0.000 1.059 11 R CA 0.267 56.263 56.100 -0.173 0.000 0.981 11 R CB 0.348 30.487 30.300 -0.269 0.000 0.972 11 R HN 0.094 nan 8.270 nan 0.000 0.437 12 R N 1.788 122.191 120.500 -0.160 0.000 2.781 12 R HA 0.234 4.573 4.340 -0.001 0.000 0.269 12 R C -0.942 175.408 176.300 0.082 0.000 1.025 12 R CA -0.917 55.119 56.100 -0.106 0.000 0.914 12 R CB 1.866 32.159 30.300 -0.012 0.000 1.236 12 R HN 0.531 nan 8.270 nan 0.000 0.465 13 S N 1.838 117.617 115.700 0.132 0.000 2.405 13 S HA 0.318 4.788 4.470 -0.001 0.000 0.291 13 S C 0.346 174.898 174.600 -0.080 0.000 1.137 13 S CA -0.471 57.842 58.200 0.188 0.000 1.061 13 S CB -0.057 63.257 63.200 0.189 0.000 1.001 13 S HN 0.199 nan 8.310 nan 0.000 0.507 14 I N 3.886 124.405 120.570 -0.085 0.000 2.331 14 I HA 0.213 4.382 4.170 -0.001 0.000 0.292 14 I C 0.021 176.000 176.117 -0.231 0.000 0.998 14 I CA -0.289 60.969 61.300 -0.069 0.000 1.267 14 I CB 0.531 38.559 38.000 0.046 0.000 1.386 14 I HN 0.650 nan 8.210 nan 0.000 0.476 15 Y N 3.674 124.040 120.300 0.111 0.000 2.462 15 Y HA 0.336 4.885 4.550 -0.001 0.000 0.253 15 Y C 1.417 177.328 175.900 0.019 0.000 1.095 15 Y CA -0.163 57.987 58.100 0.083 0.000 1.283 15 Y CB 0.407 38.903 38.460 0.059 0.000 1.138 15 Y HN 0.619 nan 8.280 nan 0.000 0.522 16 A N 1.743 124.648 122.820 0.142 0.000 2.910 16 A HA 0.519 4.838 4.320 -0.001 0.000 0.316 16 A C -0.483 177.129 177.584 0.048 0.000 1.493 16 A CA -0.288 51.791 52.037 0.070 0.000 1.150 16 A CB -1.005 18.033 19.000 0.063 0.000 1.159 16 A HN 0.278 nan 8.150 nan 0.000 0.526 17 L N 1.530 122.772 121.223 0.031 0.000 2.360 17 L HA 0.787 5.127 4.340 -0.001 0.000 0.271 17 L C 0.831 177.705 176.870 0.006 0.000 1.057 17 L CA -0.494 54.361 54.840 0.025 0.000 0.803 17 L CB 1.918 43.991 42.059 0.025 0.000 1.207 17 L HN 0.624 nan 8.230 nan 0.000 0.445 18 G N 0.389 109.195 108.800 0.010 0.000 2.733 18 G HA2 0.481 4.441 3.960 -0.001 0.000 0.288 18 G HA3 0.481 4.441 3.960 -0.001 0.000 0.288 18 G C -1.071 173.830 174.900 0.002 0.000 1.373 18 G CA -0.631 44.471 45.100 0.004 0.000 0.895 18 G HN 0.514 nan 8.290 nan 0.000 0.479 19 K N 0.973 121.375 120.400 0.003 0.000 2.778 19 K HA 0.321 4.640 4.320 -0.001 0.000 0.238 19 K C -0.492 176.119 176.600 0.018 0.000 1.233 19 K CA -0.140 56.151 56.287 0.007 0.000 1.195 19 K CB 0.557 33.062 32.500 0.007 0.000 1.743 19 K HN 0.288 nan 8.250 nan 0.000 0.418 20 T N 0.378 114.947 114.554 0.026 0.000 3.585 20 T HA 0.083 4.433 4.350 -0.001 0.000 0.252 20 T C -0.824 173.902 174.700 0.043 0.000 1.382 20 T CA -0.419 61.699 62.100 0.030 0.000 1.584 20 T CB 0.559 69.442 68.868 0.026 0.000 0.892 20 T HN 0.114 nan 8.240 nan 0.000 0.671 21 V N 3.020 122.965 119.914 0.052 0.000 2.384 21 V HA 0.403 4.522 4.120 -0.001 0.000 0.287 21 V C -0.413 175.714 176.094 0.054 0.000 1.020 21 V CA -0.971 61.371 62.300 0.069 0.000 0.850 21 V CB 1.130 33.020 31.823 0.112 0.000 0.987 21 V HN 0.641 nan 8.190 nan 0.000 0.436 22 D N 6.808 127.236 120.400 0.047 0.000 3.032 22 D HA 0.207 4.846 4.640 -0.001 0.000 0.241 22 D C -0.337 175.984 176.300 0.035 0.000 1.196 22 D CA 0.183 54.204 54.000 0.034 0.000 0.927 22 D CB -0.345 40.472 40.800 0.028 0.000 1.129 22 D HN 0.408 nan 8.370 nan 0.000 0.458 23 L N 0.248 121.496 121.223 0.042 0.000 2.482 23 L HA 0.285 4.625 4.340 -0.001 0.000 0.263 23 L C 0.277 177.162 176.870 0.025 0.000 0.957 23 L CA -1.014 53.850 54.840 0.041 0.000 0.836 23 L CB 2.214 44.312 42.059 0.066 0.000 1.324 23 L HN 0.088 nan 8.230 nan 0.000 0.406 24 S N 1.238 116.938 115.700 0.000 0.000 2.624 24 S HA 0.187 4.656 4.470 -0.001 0.000 0.263 24 S C 0.963 175.520 174.600 -0.071 0.000 1.287 24 S CA -0.320 57.856 58.200 -0.040 0.000 0.990 24 S CB 1.523 64.699 63.200 -0.039 0.000 0.950 24 S HN 0.796 nan 8.310 nan 0.000 0.561 25 K N 0.920 121.211 120.400 -0.182 0.000 2.001 25 K HA -0.196 4.123 4.320 -0.001 0.000 0.214 25 K C 2.286 178.815 176.600 -0.119 0.000 1.050 25 K CA 1.632 57.714 56.287 -0.342 0.000 0.934 25 K CB -1.124 31.076 32.500 -0.501 0.000 0.718 25 K HN 0.781 nan 8.250 nan 0.000 0.443 26 A N 1.333 124.109 122.820 -0.073 0.000 1.927 26 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 26 A C 1.876 179.469 177.584 0.015 0.000 1.185 26 A CA 2.165 54.194 52.037 -0.013 0.000 0.639 26 A CB -0.661 18.330 19.000 -0.016 0.000 0.820 26 A HN 0.607 nan 8.150 nan 0.000 0.451 27 E N -0.458 119.749 120.200 0.011 0.000 2.204 27 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 27 E C 1.877 178.508 176.600 0.051 0.000 0.989 27 E CA 0.874 57.289 56.400 0.025 0.000 0.824 27 E CB -0.212 29.501 29.700 0.021 0.000 0.756 27 E HN 0.670 nan 8.360 nan 0.000 0.477 28 L N 0.061 121.337 121.223 0.089 0.000 2.068 28 L HA -0.112 4.227 4.340 -0.001 0.000 0.204 28 L C 2.381 179.338 176.870 0.144 0.000 1.076 28 L CA 0.520 55.459 54.840 0.165 0.000 0.753 28 L CB -0.321 41.959 42.059 0.368 0.000 0.910 28 L HN 0.034 nan 8.230 nan 0.000 0.439 29 V N 0.403 120.423 119.914 0.176 0.000 2.332 29 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 29 V C 2.749 178.875 176.094 0.054 0.000 1.055 29 V CA 1.905 64.290 62.300 0.141 0.000 1.038 29 V CB -0.940 30.973 31.823 0.149 0.000 0.651 29 V HN 0.476 nan 8.190 nan 0.000 0.450 30 A N -0.451 122.393 122.820 0.040 0.000 1.897 30 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 30 A C 2.235 179.818 177.584 -0.002 0.000 1.181 30 A CA 1.358 53.404 52.037 0.015 0.000 0.620 30 A CB -0.497 18.511 19.000 0.013 0.000 0.821 30 A HN 0.385 nan 8.150 nan 0.000 0.443 31 L N 0.090 121.312 121.223 -0.002 0.000 2.042 31 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 31 L C 2.301 179.139 176.870 -0.054 0.000 1.076 31 L CA 1.922 56.749 54.840 -0.023 0.000 0.749 31 L CB -0.827 41.221 42.059 -0.017 0.000 0.893 31 L HN 0.456 nan 8.230 nan 0.000 0.432 32 I N -0.700 119.824 120.570 -0.076 0.000 2.162 32 I HA -0.322 3.847 4.170 -0.001 0.000 0.238 32 I C 2.637 178.709 176.117 -0.074 0.000 1.076 32 I CA 0.949 62.180 61.300 -0.116 0.000 1.353 32 I CB -0.333 37.568 38.000 -0.165 0.000 1.063 32 I HN 0.311 nan 8.210 nan 0.000 0.408 33 Q N 0.689 120.462 119.800 -0.044 0.000 2.061 33 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 33 Q C 2.018 177.999 176.000 -0.032 0.000 0.984 33 Q CA 1.520 57.305 55.803 -0.031 0.000 0.846 33 Q CB -0.299 28.433 28.738 -0.009 0.000 0.902 33 Q HN 0.492 nan 8.270 nan 0.000 0.421 34 N N 0.363 119.046 118.700 -0.028 0.000 2.223 34 N HA -0.102 4.637 4.740 -0.001 0.000 0.185 34 N C 1.600 177.088 175.510 -0.036 0.000 1.016 34 N CA 1.192 54.226 53.050 -0.028 0.000 0.863 34 N CB -0.195 38.279 38.487 -0.023 0.000 0.983 34 N HN 0.239 nan 8.380 nan 0.000 0.429 35 A N 1.101 123.895 122.820 -0.043 0.000 1.898 35 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 35 A C 2.272 179.829 177.584 -0.045 0.000 1.181 35 A CA 0.787 52.797 52.037 -0.046 0.000 0.620 35 A CB -0.507 18.460 19.000 -0.055 0.000 0.819 35 A HN 0.202 nan 8.150 nan 0.000 0.442 36 I N -0.668 119.872 120.570 -0.049 0.000 2.315 36 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 36 I C 2.340 178.433 176.117 -0.040 0.000 1.117 36 I CA 1.321 62.593 61.300 -0.047 0.000 1.404 36 I CB -0.263 37.705 38.000 -0.054 0.000 1.071 36 I HN 0.271 nan 8.210 nan 0.000 0.419 37 K N 0.347 120.724 120.400 -0.038 0.000 2.097 37 K HA -0.202 4.117 4.320 -0.001 0.000 0.205 37 K C 2.071 178.649 176.600 -0.038 0.000 1.050 37 K CA 1.125 57.390 56.287 -0.037 0.000 0.938 37 K CB -0.107 32.373 32.500 -0.033 0.000 0.718 37 K HN 0.096 nan 8.250 nan 0.000 0.442 38 Q N 0.264 120.041 119.800 -0.038 0.000 2.435 38 Q HA 0.109 4.448 4.340 -0.001 0.000 0.207 38 Q C -0.307 175.669 176.000 -0.039 0.000 0.956 38 Q CA 0.219 55.998 55.803 -0.041 0.000 0.917 38 Q CB 0.342 29.054 28.738 -0.044 0.000 0.997 38 Q HN 0.243 nan 8.270 nan 0.000 0.497 39 A N 2.605 125.405 122.820 -0.032 0.000 2.395 39 A HA 0.336 4.656 4.320 -0.001 0.000 0.286 39 A C -2.092 175.480 177.584 -0.019 0.000 1.193 39 A CA -1.237 50.789 52.037 -0.019 0.000 0.852 39 A CB -0.333 18.661 19.000 -0.010 0.000 1.118 39 A HN 0.145 nan 8.150 nan 0.000 0.524 40 P HA 0.219 nan 4.420 nan 0.000 0.270 40 P C -0.276 177.014 177.300 -0.016 0.000 1.223 40 P CA 0.077 63.159 63.100 -0.030 0.000 0.785 40 P CB 0.939 32.615 31.700 -0.040 0.000 0.923 41 S N -0.889 114.797 115.700 -0.022 0.000 2.556 41 S HA 0.658 5.127 4.470 -0.001 0.000 0.271 41 S C -0.482 174.113 174.600 -0.010 0.000 1.135 41 S CA -0.969 57.234 58.200 0.006 0.000 0.858 41 S CB 1.249 64.466 63.200 0.027 0.000 1.114 41 S HN 0.640 nan 8.310 nan 0.000 0.468 42 A N 1.660 124.483 122.820 0.006 0.000 2.567 42 A HA 0.422 4.742 4.320 -0.001 0.000 0.240 42 A C 0.523 178.184 177.584 0.129 0.000 1.053 42 A CA 0.130 52.143 52.037 -0.040 0.000 0.755 42 A CB -1.201 17.792 19.000 -0.012 0.000 0.978 42 A HN 1.959 nan 8.150 nan 0.000 0.507 43 F N 1.752 121.624 119.950 -0.129 0.000 3.097 43 F HA -0.310 4.217 4.527 -0.000 0.000 0.278 43 F C 0.689 176.458 175.800 -0.051 0.000 0.917 43 F CA 1.377 59.320 58.000 -0.095 0.000 0.962 43 F CB -1.859 37.095 39.000 -0.077 0.000 0.964 43 F HN 1.029 nan 8.300 nan 0.000 0.668 44 N N -0.759 117.878 118.700 -0.105 0.000 2.716 44 N HA -0.273 4.466 4.740 -0.001 0.000 0.250 44 N C 1.075 176.515 175.510 -0.118 0.000 1.033 44 N CA 1.145 54.109 53.050 -0.143 0.000 0.727 44 N CB -1.013 37.339 38.487 -0.224 0.000 0.950 44 N HN 0.676 nan 8.380 nan 0.000 0.541 45 S N -1.018 114.675 115.700 -0.012 0.000 2.447 45 S HA -0.134 4.335 4.470 -0.001 0.000 0.233 45 S C 0.634 175.235 174.600 0.003 0.000 1.006 45 S CA 0.957 59.175 58.200 0.030 0.000 0.957 45 S CB -0.169 63.104 63.200 0.122 0.000 0.773 45 S HN 0.539 nan 8.310 nan 0.000 0.507 46 Q N 1.258 121.053 119.800 -0.008 0.000 2.437 46 Q HA -0.144 4.195 4.340 -0.001 0.000 0.354 46 Q C 0.468 176.450 176.000 -0.029 0.000 1.402 46 Q CA 0.758 56.547 55.803 -0.023 0.000 1.020 46 Q CB -2.196 26.517 28.738 -0.042 0.000 1.220 46 Q HN 0.881 nan 8.270 nan 0.000 0.368 47 T N -4.282 110.268 114.554 -0.006 0.000 3.129 47 T HA 0.132 4.481 4.350 -0.001 0.000 0.251 47 T C 0.688 175.342 174.700 -0.077 0.000 1.117 47 T CA 0.216 62.300 62.100 -0.027 0.000 1.034 47 T CB 0.210 69.096 68.868 0.030 0.000 0.968 47 T HN 0.418 nan 8.240 nan 0.000 0.526 48 S N 2.085 117.743 115.700 -0.070 0.000 2.489 48 S HA 0.603 5.073 4.470 -0.001 0.000 0.277 48 S C -0.261 174.219 174.600 -0.199 0.000 1.230 48 S CA -1.049 57.099 58.200 -0.086 0.000 1.053 48 S CB 0.985 64.166 63.200 -0.031 0.000 0.955 48 S HN 0.282 nan 8.310 nan 0.000 0.488 49 R N 1.440 121.759 120.500 -0.301 0.000 2.621 49 R HA 0.792 5.132 4.340 -0.001 0.000 0.292 49 R C -0.729 175.460 176.300 -0.185 0.000 0.969 49 R CA -0.593 55.179 56.100 -0.546 0.000 0.887 49 R CB 2.008 31.316 30.300 -1.654 0.000 1.180 49 R HN 0.826 nan 8.270 nan 0.000 0.450 50 A N 2.253 125.037 122.820 -0.060 0.000 2.423 50 A HA 0.777 5.097 4.320 -0.001 0.000 0.304 50 A C -1.476 176.208 177.584 0.166 0.000 1.104 50 A CA -0.655 51.440 52.037 0.097 0.000 0.757 50 A CB 1.703 20.705 19.000 0.004 0.000 1.313 50 A HN 0.478 nan 8.150 nan 0.000 0.423 51 L N 1.776 123.089 121.223 0.150 0.000 2.491 51 L HA 0.595 4.935 4.340 -0.001 0.000 0.267 51 L C -1.317 175.498 176.870 -0.091 0.000 0.971 51 L CA -0.246 54.622 54.840 0.046 0.000 0.857 51 L CB 1.559 43.674 42.059 0.094 0.000 1.226 51 L HN 0.436 nan 8.230 nan 0.000 0.408 52 V N 5.910 125.758 119.914 -0.110 0.000 2.481 52 V HA 0.521 4.640 4.120 -0.001 0.000 0.286 52 V C 0.093 176.032 176.094 -0.259 0.000 1.042 52 V CA -0.454 61.734 62.300 -0.186 0.000 0.928 52 V CB 1.472 33.218 31.823 -0.129 0.000 0.986 52 V HN 0.622 nan 8.190 nan 0.000 0.462 53 L N 4.613 125.615 121.223 -0.368 0.000 2.362 53 L HA 0.694 5.034 4.340 -0.001 0.000 0.271 53 L C -1.040 175.578 176.870 -0.421 0.000 1.002 53 L CA -0.256 54.416 54.840 -0.280 0.000 0.818 53 L CB 1.894 43.836 42.059 -0.196 0.000 1.298 53 L HN 0.447 nan 8.230 nan 0.000 0.420 54 F N -0.300 119.687 119.950 0.061 0.000 2.640 54 F HA 0.757 5.284 4.527 -0.001 0.000 0.324 54 F C 1.048 176.882 175.800 0.057 0.000 1.077 54 F CA 0.139 58.171 58.000 0.052 0.000 0.965 54 F CB 1.551 40.585 39.000 0.056 0.000 1.351 54 F HN 0.672 nan 8.300 nan 0.000 0.487 55 G N 1.199 110.165 108.800 0.278 0.000 2.627 55 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.312 55 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.312 55 G C 0.988 175.974 174.900 0.143 0.000 1.299 55 G CA 0.693 45.893 45.100 0.166 0.000 0.989 55 G HN 0.547 nan 8.290 nan 0.000 0.547 56 Q N 0.063 119.935 119.800 0.120 0.000 2.112 56 Q HA -0.127 4.213 4.340 -0.001 0.000 0.206 56 Q C 2.359 178.440 176.000 0.136 0.000 0.987 56 Q CA 2.218 58.087 55.803 0.110 0.000 0.858 56 Q CB -0.597 28.192 28.738 0.085 0.000 0.905 56 Q HN 0.699 nan 8.270 nan 0.000 0.420 57 D N -0.362 120.133 120.400 0.157 0.000 2.104 57 D HA -0.129 4.510 4.640 -0.001 0.000 0.194 57 D C 1.893 178.305 176.300 0.187 0.000 0.994 57 D CA 1.416 55.534 54.000 0.196 0.000 0.830 57 D CB -0.004 40.929 40.800 0.221 0.000 0.959 57 D HN 0.151 nan 8.370 nan 0.000 0.452 58 S N 0.222 116.013 115.700 0.151 0.000 2.355 58 S HA -0.169 4.301 4.470 -0.001 0.000 0.222 58 S C 1.903 176.678 174.600 0.293 0.000 1.031 58 S CA 1.197 59.493 58.200 0.160 0.000 0.993 58 S CB -0.029 63.232 63.200 0.102 0.000 0.859 58 S HN 0.235 nan 8.310 nan 0.000 0.453 59 Q N 0.084 120.034 119.800 0.249 0.000 2.167 59 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 59 Q C 1.530 177.665 176.000 0.227 0.000 0.970 59 Q CA 1.488 57.450 55.803 0.265 0.000 0.855 59 Q CB -0.197 28.637 28.738 0.160 0.000 0.911 59 Q HN 0.510 nan 8.270 nan 0.000 0.438 60 D N 0.063 120.568 120.400 0.175 0.000 2.183 60 D HA -0.115 4.525 4.640 -0.001 0.000 0.203 60 D C 1.341 177.705 176.300 0.107 0.000 0.969 60 D CA 0.518 54.591 54.000 0.121 0.000 0.842 60 D CB -0.182 40.680 40.800 0.104 0.000 0.957 60 D HN 0.148 nan 8.370 nan 0.000 0.484 61 F N -0.296 119.636 119.950 -0.030 0.000 2.161 61 F HA -0.157 4.369 4.527 -0.001 0.000 0.300 61 F C 1.523 177.166 175.800 -0.262 0.000 1.089 61 F CA 1.391 59.270 58.000 -0.202 0.000 1.282 61 F CB -0.352 38.400 39.000 -0.414 0.000 1.010 61 F HN -0.016 nan 8.300 nan 0.000 0.485 62 W N 0.373 121.567 121.300 -0.175 0.000 2.587 62 W HA 0.000 4.660 4.660 -0.001 0.000 0.307 62 W C 2.141 178.590 176.519 -0.116 0.000 1.138 62 W CA 0.614 57.810 57.345 -0.250 0.000 1.450 62 W CB -0.878 28.582 29.460 0.000 0.000 1.149 62 W HN -0.232 nan 8.180 nan 0.000 0.512 63 N N 0.685 119.514 118.700 0.215 0.000 2.571 63 N HA -0.041 4.698 4.740 -0.001 0.000 0.189 63 N C 0.814 176.318 175.510 -0.011 0.000 1.154 63 N CA 1.050 54.157 53.050 0.095 0.000 0.907 63 N CB -0.057 38.448 38.487 0.031 0.000 0.977 63 N HN 0.206 nan 8.380 nan 0.000 0.449 64 K N -0.158 120.257 120.400 0.026 0.000 2.550 64 K HA 0.381 4.701 4.320 -0.001 0.000 0.225 64 K C 1.823 178.449 176.600 0.043 0.000 1.361 64 K CA -0.199 56.096 56.287 0.013 0.000 0.801 64 K CB -0.188 32.310 32.500 -0.004 0.000 1.698 64 K HN -0.163 nan 8.250 nan 0.000 0.411 65 I N 1.515 122.062 120.570 -0.039 0.000 2.091 65 I HA -0.311 3.859 4.170 -0.001 0.000 0.239 65 I C 2.196 178.232 176.117 -0.134 0.000 1.061 65 I CA 1.879 63.135 61.300 -0.072 0.000 1.317 65 I CB -0.337 37.622 38.000 -0.068 0.000 1.031 65 I HN 0.237 nan 8.210 nan 0.000 0.401 66 A N -0.534 122.070 122.820 -0.360 0.000 1.969 66 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 66 A C 2.243 179.796 177.584 -0.050 0.000 1.169 66 A CA 1.211 53.045 52.037 -0.338 0.000 0.635 66 A CB -0.872 17.724 19.000 -0.673 0.000 0.810 66 A HN 0.537 nan 8.150 nan 0.000 0.445 67 Y N 1.906 122.164 120.300 -0.070 0.000 2.133 67 Y HA -0.242 4.307 4.550 -0.001 0.000 0.287 67 Y C 2.920 178.909 175.900 0.149 0.000 1.134 67 Y CA 2.206 60.354 58.100 0.081 0.000 1.133 67 Y CB -0.473 38.039 38.460 0.086 0.000 0.987 67 Y HN 0.412 nan 8.280 nan 0.000 0.502 68 S N -0.464 115.449 115.700 0.356 0.000 2.399 68 S HA -0.171 4.299 4.470 -0.001 0.000 0.231 68 S C 1.727 176.374 174.600 0.078 0.000 1.022 68 S CA 1.398 59.726 58.200 0.214 0.000 0.983 68 S CB -0.407 62.889 63.200 0.160 0.000 0.803 68 S HN 0.541 nan 8.310 nan 0.000 0.480 69 E N 0.794 121.035 120.200 0.068 0.000 2.158 69 E HA 0.130 4.479 4.350 -0.001 0.000 0.191 69 E C 1.661 178.300 176.600 0.064 0.000 0.982 69 E CA 0.407 56.839 56.400 0.053 0.000 0.823 69 E CB -0.269 29.464 29.700 0.055 0.000 0.766 69 E HN 0.419 nan 8.360 nan 0.000 0.468 70 L N 1.218 122.494 121.223 0.089 0.000 2.552 70 L HA -0.047 4.292 4.340 -0.001 0.000 0.227 70 L C 1.877 178.819 176.870 0.120 0.000 1.146 70 L CA 1.046 55.972 54.840 0.144 0.000 0.858 70 L CB -0.267 41.903 42.059 0.186 0.000 0.969 70 L HN 0.052 nan 8.230 nan 0.000 0.451 71 E N -0.779 119.396 120.200 -0.040 0.000 2.107 71 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 71 E C 1.515 178.011 176.600 -0.173 0.000 0.982 71 E CA 0.352 56.557 56.400 -0.324 0.000 0.809 71 E CB 0.038 29.460 29.700 -0.464 0.000 0.756 71 E HN 0.120 nan 8.360 nan 0.000 0.459 72 K N 1.156 121.510 120.400 -0.076 0.000 2.589 72 K HA -0.042 4.278 4.320 -0.001 0.000 0.192 72 K C 1.002 177.593 176.600 -0.014 0.000 1.029 72 K CA 0.529 56.790 56.287 -0.043 0.000 1.031 72 K CB 0.384 32.874 32.500 -0.015 0.000 0.821 72 K HN 0.164 nan 8.250 nan 0.000 0.502 73 V N -4.522 115.394 119.914 0.003 0.000 3.544 73 V HA 0.225 4.345 4.120 -0.001 0.000 0.298 73 V C -0.088 176.036 176.094 0.050 0.000 1.580 73 V CA -0.628 61.690 62.300 0.030 0.000 1.122 73 V CB 0.804 32.657 31.823 0.051 0.000 0.951 73 V HN -0.110 nan 8.190 nan 0.000 0.448 74 T N 3.421 118.007 114.554 0.053 0.000 2.864 74 T HA 0.564 4.914 4.350 -0.001 0.000 0.299 74 T C -2.749 171.992 174.700 0.067 0.000 1.011 74 T CA -1.028 61.137 62.100 0.109 0.000 0.975 74 T CB 1.792 70.820 68.868 0.268 0.000 0.962 74 T HN 0.168 nan 8.240 nan 0.000 0.448 75 P HA 0.133 nan 4.420 nan 0.000 0.265 75 P C 0.836 178.173 177.300 0.060 0.000 1.187 75 P CA -0.134 62.984 63.100 0.030 0.000 0.766 75 P CB 0.478 32.196 31.700 0.030 0.000 0.820 76 A N 3.009 125.843 122.820 0.023 0.000 1.997 76 A HA -0.290 4.029 4.320 -0.001 0.000 0.221 76 A C 2.132 179.774 177.584 0.096 0.000 1.172 76 A CA 2.233 54.302 52.037 0.052 0.000 0.645 76 A CB -1.045 17.962 19.000 0.013 0.000 0.813 76 A HN 0.625 nan 8.150 nan 0.000 0.454 77 E N 0.214 120.452 120.200 0.064 0.000 2.031 77 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 77 E C 1.965 178.602 176.600 0.063 0.000 0.994 77 E CA 1.974 58.406 56.400 0.053 0.000 0.800 77 E CB -0.514 29.206 29.700 0.034 0.000 0.752 77 E HN 0.479 nan 8.360 nan 0.000 0.447 78 A N -0.628 122.237 122.820 0.075 0.000 1.975 78 A HA 0.022 4.341 4.320 -0.001 0.000 0.215 78 A C 2.132 179.762 177.584 0.077 0.000 1.170 78 A CA 0.732 52.807 52.037 0.063 0.000 0.656 78 A CB -0.845 18.191 19.000 0.061 0.000 0.821 78 A HN 0.441 nan 8.150 nan 0.000 0.449 79 F N 1.162 121.096 119.950 -0.028 0.000 2.307 79 F HA -0.167 4.360 4.527 -0.001 0.000 0.301 79 F C 2.362 178.140 175.800 -0.036 0.000 1.076 79 F CA 0.970 58.939 58.000 -0.052 0.000 1.383 79 F CB 0.013 38.965 39.000 -0.080 0.000 1.055 79 F HN 0.275 nan 8.300 nan 0.000 0.526 80 A N -0.231 122.617 122.820 0.047 0.000 2.019 80 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 80 A C 2.358 179.885 177.584 -0.095 0.000 1.164 80 A CA 1.631 53.664 52.037 -0.007 0.000 0.644 80 A CB -1.433 17.587 19.000 0.033 0.000 0.805 80 A HN 0.472 nan 8.150 nan 0.000 0.449 81 G N -2.208 106.526 108.800 -0.110 0.000 2.719 81 G HA2 0.096 4.056 3.960 -0.001 0.000 0.211 81 G HA3 0.096 4.056 3.960 -0.001 0.000 0.211 81 G C 1.390 176.184 174.900 -0.177 0.000 1.140 81 G CA 1.098 46.128 45.100 -0.117 0.000 0.790 81 G HN 0.388 nan 8.290 nan 0.000 0.529 82 T N 0.722 115.115 114.554 -0.268 0.000 2.777 82 T HA -0.065 4.285 4.350 -0.001 0.000 0.266 82 T C 2.196 176.682 174.700 -0.356 0.000 1.040 82 T CA 1.356 63.272 62.100 -0.307 0.000 1.141 82 T CB -0.077 68.534 68.868 -0.429 0.000 0.868 82 T HN 0.310 nan 8.240 nan 0.000 0.444 83 K N 1.299 121.406 120.400 -0.488 0.000 2.001 83 K HA -0.134 4.185 4.320 -0.001 0.000 0.214 83 K C 2.539 179.051 176.600 -0.147 0.000 1.050 83 K CA 1.582 57.716 56.287 -0.254 0.000 0.934 83 K CB -0.446 31.962 32.500 -0.153 0.000 0.718 83 K HN 0.277 nan 8.250 nan 0.000 0.443 84 A N 1.242 123.970 122.820 -0.153 0.000 1.978 84 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 84 A C 2.019 179.478 177.584 -0.209 0.000 1.170 84 A CA 2.054 54.005 52.037 -0.143 0.000 0.636 84 A CB -0.449 18.479 19.000 -0.121 0.000 0.810 84 A HN 0.369 nan 8.150 nan 0.000 0.448 85 K N 0.045 120.305 120.400 -0.233 0.000 2.025 85 K HA 0.034 4.354 4.320 -0.001 0.000 0.207 85 K C 1.745 178.045 176.600 -0.501 0.000 1.049 85 K CA 1.367 57.450 56.287 -0.340 0.000 0.933 85 K CB -0.519 31.862 32.500 -0.198 0.000 0.714 85 K HN 0.460 nan 8.250 nan 0.000 0.438 86 L N 0.329 121.402 121.223 -0.249 0.000 2.046 86 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 86 L C 2.148 178.897 176.870 -0.202 0.000 1.077 86 L CA 1.374 56.142 54.840 -0.121 0.000 0.747 86 L CB -0.402 41.704 42.059 0.078 0.000 0.896 86 L HN 0.196 nan 8.230 nan 0.000 0.432 87 E N -0.457 119.644 120.200 -0.166 0.000 2.204 87 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 87 E C 2.335 178.797 176.600 -0.230 0.000 0.990 87 E CA 1.116 57.435 56.400 -0.135 0.000 0.821 87 E CB -0.110 29.532 29.700 -0.096 0.000 0.750 87 E HN 0.198 nan 8.360 nan 0.000 0.477 88 S N -1.066 114.398 115.700 -0.393 0.000 2.419 88 S HA -0.118 4.351 4.470 -0.001 0.000 0.233 88 S C 1.270 175.590 174.600 -0.467 0.000 1.016 88 S CA 0.857 58.787 58.200 -0.449 0.000 0.974 88 S CB -0.126 62.716 63.200 -0.597 0.000 0.786 88 S HN 0.198 nan 8.310 nan 0.000 0.492 89 F N 1.227 120.894 119.950 -0.471 0.000 2.262 89 F HA 0.426 4.953 4.527 -0.001 0.000 0.292 89 F C 2.479 177.966 175.800 -0.522 0.000 1.081 89 F CA 0.233 57.793 58.000 -0.733 0.000 1.355 89 F CB -1.237 36.678 39.000 -1.809 0.000 1.069 89 F HN 0.183 nan 8.300 nan 0.000 0.506 90 A N 0.021 122.707 122.820 -0.225 0.000 2.259 90 A HA 0.179 4.498 4.320 -0.001 0.000 0.212 90 A C 2.139 179.739 177.584 0.025 0.000 1.178 90 A CA 1.154 53.236 52.037 0.074 0.000 0.734 90 A CB -1.139 17.963 19.000 0.170 0.000 0.774 90 A HN 0.254 nan 8.150 nan 0.000 0.481 91 A N -0.534 122.261 122.820 -0.043 0.000 2.178 91 A HA 0.453 4.772 4.320 -0.001 0.000 0.211 91 A C 1.446 179.012 177.584 -0.029 0.000 1.157 91 A CA 0.739 52.755 52.037 -0.034 0.000 0.780 91 A CB -0.542 18.422 19.000 -0.059 0.000 0.828 91 A HN 0.630 nan 8.150 nan 0.000 0.476 92 G N -1.417 107.358 108.800 -0.041 0.000 2.563 92 G HA2 0.361 4.321 3.960 -0.001 0.000 0.283 92 G HA3 0.361 4.321 3.960 -0.001 0.000 0.283 92 G C 0.965 175.784 174.900 -0.134 0.000 1.309 92 G CA 0.241 45.288 45.100 -0.087 0.000 1.022 92 G HN 0.078 nan 8.290 nan 0.000 0.501 93 V N 0.195 119.956 119.914 -0.256 0.000 2.358 93 V HA 0.242 4.361 4.120 -0.001 0.000 0.246 93 V C 1.615 177.538 176.094 -0.286 0.000 1.047 93 V CA 2.022 64.192 62.300 -0.216 0.000 1.035 93 V CB -0.989 30.731 31.823 -0.171 0.000 0.658 93 V HN 1.040 nan 8.190 nan 0.000 0.452 94 G N -1.727 106.562 108.800 -0.850 0.000 2.606 94 G HA2 0.561 4.520 3.960 -0.001 0.000 0.300 94 G HA3 0.561 4.520 3.960 -0.001 0.000 0.300 94 G C -1.435 173.193 174.900 -0.453 0.000 1.360 94 G CA -0.202 44.496 45.100 -0.671 0.000 0.783 94 G HN -0.042 nan 8.290 nan 0.000 0.484 95 T N 0.646 115.138 114.554 -0.103 0.000 2.881 95 T HA 0.565 4.914 4.350 -0.001 0.000 0.290 95 T C -0.359 174.326 174.700 -0.026 0.000 1.000 95 T CA -0.162 61.986 62.100 0.080 0.000 0.978 95 T CB 1.199 70.109 68.868 0.069 0.000 0.997 95 T HN 0.451 nan 8.240 nan 0.000 0.443 96 I N 3.330 123.901 120.570 0.001 0.000 2.437 96 I HA 0.489 4.658 4.170 -0.001 0.000 0.298 96 I C -0.573 175.411 176.117 -0.222 0.000 0.984 96 I CA -0.951 60.270 61.300 -0.130 0.000 1.214 96 I CB 1.382 39.286 38.000 -0.159 0.000 1.365 96 I HN 0.328 nan 8.210 nan 0.000 0.469 97 L N 6.680 127.775 121.223 -0.212 0.000 2.345 97 L HA 0.407 4.746 4.340 -0.001 0.000 0.274 97 L C -1.033 175.717 176.870 -0.200 0.000 0.999 97 L CA -0.715 53.947 54.840 -0.296 0.000 0.849 97 L CB 1.315 43.211 42.059 -0.271 0.000 1.220 97 L HN 0.354 nan 8.230 nan 0.000 0.422 98 L N 3.821 124.889 121.223 -0.258 0.000 2.290 98 L HA 0.466 4.805 4.340 -0.001 0.000 0.284 98 L C -0.334 176.373 176.870 -0.271 0.000 1.078 98 L CA 0.655 55.437 54.840 -0.096 0.000 0.815 98 L CB 0.426 42.535 42.059 0.085 0.000 1.162 98 L HN 0.227 nan 8.230 nan 0.000 0.435 99 F N 1.303 121.218 119.950 -0.058 0.000 2.618 99 F HA 0.595 5.122 4.527 -0.001 0.000 0.332 99 F C 0.308 176.013 175.800 -0.159 0.000 1.061 99 F CA -0.815 57.124 58.000 -0.102 0.000 0.974 99 F CB 1.672 40.600 39.000 -0.121 0.000 1.310 99 F HN 0.269 nan 8.300 nan 0.000 0.491 100 E N 1.039 121.280 120.200 0.069 0.000 2.218 100 E HA 0.104 4.454 4.350 -0.001 0.000 0.263 100 E C -1.613 174.966 176.600 -0.034 0.000 0.879 100 E CA -0.627 55.768 56.400 -0.008 0.000 0.762 100 E CB 1.923 31.632 29.700 0.016 0.000 1.166 100 E HN 0.436 nan 8.360 nan 0.000 0.415 101 D N 3.023 123.347 120.400 -0.126 0.000 2.342 101 D HA -0.014 4.626 4.640 -0.001 0.000 0.260 101 D C 0.797 177.107 176.300 0.018 0.000 1.278 101 D CA 0.191 54.134 54.000 -0.095 0.000 0.910 101 D CB 0.734 41.445 40.800 -0.148 0.000 1.079 101 D HN 0.156 nan 8.370 nan 0.000 0.496 102 Q N 3.049 122.890 119.800 0.068 0.000 2.230 102 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 102 Q C 1.832 177.870 176.000 0.064 0.000 0.963 102 Q CA 0.932 56.779 55.803 0.073 0.000 0.866 102 Q CB -0.343 28.447 28.738 0.087 0.000 0.931 102 Q HN 0.648 nan 8.270 nan 0.000 0.452 103 A N 0.519 123.382 122.820 0.072 0.000 1.902 103 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 103 A C 2.419 180.024 177.584 0.036 0.000 1.181 103 A CA 1.668 53.740 52.037 0.058 0.000 0.623 103 A CB -0.657 18.387 19.000 0.074 0.000 0.818 103 A HN 0.205 nan 8.150 nan 0.000 0.443 104 V N 0.383 120.316 119.914 0.032 0.000 2.270 104 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 104 V C 2.753 178.846 176.094 -0.002 0.000 1.043 104 V CA 2.016 64.326 62.300 0.017 0.000 1.014 104 V CB -1.229 30.603 31.823 0.016 0.000 0.645 104 V HN 0.605 nan 8.190 nan 0.000 0.447 105 V N -0.732 119.194 119.914 0.020 0.000 2.490 105 V HA -0.246 3.874 4.120 -0.001 0.000 0.250 105 V C 2.417 178.510 176.094 -0.002 0.000 1.061 105 V CA 1.987 64.300 62.300 0.023 0.000 1.064 105 V CB -0.995 30.887 31.823 0.098 0.000 0.670 105 V HN 0.401 nan 8.190 nan 0.000 0.461 106 R N 0.825 121.337 120.500 0.020 0.000 2.081 106 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 106 R C 2.416 178.710 176.300 -0.010 0.000 1.131 106 R CA 1.863 57.976 56.100 0.022 0.000 0.960 106 R CB -0.598 29.721 30.300 0.032 0.000 0.856 106 R HN 0.690 nan 8.270 nan 0.000 0.436 107 N N 0.916 119.598 118.700 -0.030 0.000 2.120 107 N HA -0.118 4.622 4.740 -0.001 0.000 0.188 107 N C 1.646 177.092 175.510 -0.107 0.000 1.024 107 N CA 1.084 54.104 53.050 -0.050 0.000 0.852 107 N CB -0.095 38.373 38.487 -0.030 0.000 1.003 107 N HN 0.107 nan 8.380 nan 0.000 0.424 108 L N 0.354 121.457 121.223 -0.200 0.000 2.042 108 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 108 L C 2.175 178.865 176.870 -0.299 0.000 1.076 108 L CA 1.373 55.934 54.840 -0.466 0.000 0.749 108 L CB -0.498 40.831 42.059 -1.215 0.000 0.893 108 L HN 0.329 nan 8.230 nan 0.000 0.432 109 E N 0.049 120.212 120.200 -0.060 0.000 2.106 109 E HA -0.219 4.131 4.350 -0.001 0.000 0.192 109 E C 2.018 178.708 176.600 0.149 0.000 0.984 109 E CA 1.243 57.796 56.400 0.255 0.000 0.806 109 E CB -0.075 29.751 29.700 0.209 0.000 0.750 109 E HN 0.595 nan 8.360 nan 0.000 0.458 110 E N 0.631 120.848 120.200 0.029 0.000 2.208 110 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 110 E C 1.647 178.190 176.600 -0.095 0.000 0.988 110 E CA 0.631 57.021 56.400 -0.015 0.000 0.828 110 E CB -0.022 29.658 29.700 -0.032 0.000 0.763 110 E HN 0.149 nan 8.360 nan 0.000 0.478 111 N N -0.049 118.522 118.700 -0.215 0.000 2.250 111 N HA -0.022 4.718 4.740 -0.001 0.000 0.181 111 N C -0.184 174.887 175.510 -0.731 0.000 1.017 111 N CA 0.801 53.498 53.050 -0.589 0.000 0.866 111 N CB 0.260 38.168 38.487 -0.964 0.000 0.985 111 N HN 0.025 nan 8.380 nan 0.000 0.429 112 F N 0.145 120.185 119.950 0.150 0.000 2.531 112 F HA 0.381 4.908 4.527 -0.001 0.000 0.333 112 F C -1.707 174.278 175.800 0.308 0.000 1.292 112 F CA -1.986 56.172 58.000 0.264 0.000 1.184 112 F CB 1.506 40.725 39.000 0.364 0.000 1.426 112 F HN -0.081 nan 8.300 nan 0.000 0.559 113 P HA -0.202 nan 4.420 nan 0.000 0.220 113 P C 1.573 178.951 177.300 0.129 0.000 1.144 113 P CA 1.031 64.236 63.100 0.174 0.000 0.800 113 P CB 0.654 32.407 31.700 0.089 0.000 0.772 114 L N -2.307 119.011 121.223 0.158 0.000 2.552 114 L HA 0.034 4.373 4.340 -0.001 0.000 0.227 114 L C 1.430 178.106 176.870 -0.322 0.000 1.146 114 L CA 1.374 56.180 54.840 -0.058 0.000 0.858 114 L CB -0.865 41.167 42.059 -0.046 0.000 0.969 114 L HN -0.096 nan 8.230 nan 0.000 0.451 115 Y N -3.176 117.141 120.300 0.029 0.000 2.540 115 Y HA 0.361 4.911 4.550 -0.000 0.000 0.257 115 Y C 1.983 177.679 175.900 -0.339 0.000 1.090 115 Y CA 0.122 58.102 58.100 -0.201 0.000 1.242 115 Y CB -0.378 37.946 38.460 -0.227 0.000 1.325 115 Y HN 0.036 nan 8.280 nan 0.000 0.544 116 A N 1.729 124.635 122.820 0.143 0.000 1.883 116 A HA -0.399 3.921 4.320 -0.001 0.000 0.226 116 A C 2.041 179.641 177.584 0.025 0.000 1.512 116 A CA 2.864 55.029 52.037 0.215 0.000 0.738 116 A CB -1.003 18.085 19.000 0.147 0.000 0.848 116 A HN 0.641 nan 8.150 nan 0.000 0.477 117 E N -0.264 119.878 120.200 -0.096 0.000 2.463 117 E HA -0.160 4.189 4.350 -0.001 0.000 0.201 117 E C 1.356 177.762 176.600 -0.322 0.000 1.045 117 E CA 1.206 57.518 56.400 -0.147 0.000 0.872 117 E CB -0.666 28.959 29.700 -0.125 0.000 0.797 117 E HN 0.834 nan 8.360 nan 0.000 0.538 118 N N -0.402 117.931 118.700 -0.611 0.000 2.415 118 N HA 0.010 4.750 4.740 -0.001 0.000 0.176 118 N C 0.896 175.660 175.510 -1.242 0.000 1.042 118 N CA 0.187 52.552 53.050 -1.142 0.000 0.902 118 N CB -0.005 37.479 38.487 -1.673 0.000 0.986 118 N HN 0.067 nan 8.380 nan 0.000 0.447 119 F N 1.406 121.109 119.950 -0.411 0.000 2.186 119 F HA -0.100 4.426 4.527 -0.001 0.000 0.299 119 F C 2.663 178.462 175.800 -0.002 0.000 1.090 119 F CA 0.841 58.804 58.000 -0.061 0.000 1.307 119 F CB -0.531 38.523 39.000 0.089 0.000 1.019 119 F HN -0.011 nan 8.300 nan 0.000 0.489 120 Q N 0.461 120.317 119.800 0.094 0.000 2.079 120 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 120 Q C -0.678 175.352 176.000 0.050 0.000 0.974 120 Q CA 1.787 57.637 55.803 0.078 0.000 0.840 120 Q CB -1.476 27.284 28.738 0.036 0.000 0.898 120 Q HN 0.138 nan 8.270 nan 0.000 0.430 121 P HA -0.125 nan 4.420 nan 0.000 0.215 121 P C 0.544 177.932 177.300 0.146 0.000 1.157 121 P CA 1.208 64.299 63.100 -0.015 0.000 0.863 121 P CB -0.279 31.333 31.700 -0.146 0.000 0.787 122 W N -0.073 121.270 121.300 0.072 0.000 2.350 122 W HA -0.037 4.623 4.660 0.000 0.000 0.289 122 W C 2.636 179.221 176.519 0.111 0.000 1.215 122 W CA 1.083 58.480 57.345 0.088 0.000 1.236 122 W CB -1.970 27.551 29.460 0.102 0.000 1.130 122 W HN 0.043 nan 8.180 nan 0.000 0.541 123 S N 0.242 116.143 115.700 0.334 0.000 2.356 123 S HA -0.171 4.298 4.470 -0.001 0.000 0.223 123 S C 1.776 176.493 174.600 0.196 0.000 1.032 123 S CA 1.549 59.891 58.200 0.237 0.000 1.005 123 S CB -0.199 63.112 63.200 0.186 0.000 0.867 123 S HN 0.125 nan 8.310 nan 0.000 0.449 124 E N 1.188 121.489 120.200 0.169 0.000 2.085 124 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 124 E C 2.323 179.041 176.600 0.198 0.000 0.994 124 E CA 1.326 57.819 56.400 0.156 0.000 0.801 124 E CB -0.533 29.232 29.700 0.109 0.000 0.743 124 E HN 0.740 nan 8.360 nan 0.000 0.453 125 Q N 0.448 120.366 119.800 0.196 0.000 2.084 125 Q HA -0.095 4.245 4.340 -0.001 0.000 0.202 125 Q C 2.245 178.340 176.000 0.158 0.000 0.978 125 Q CA 1.415 57.324 55.803 0.177 0.000 0.844 125 Q CB -0.269 28.588 28.738 0.198 0.000 0.898 125 Q HN 0.238 nan 8.270 nan 0.000 0.426 126 A N 1.388 124.310 122.820 0.171 0.000 1.865 126 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 126 A C 2.007 179.667 177.584 0.126 0.000 1.191 126 A CA 1.780 53.896 52.037 0.131 0.000 0.623 126 A CB -1.092 17.990 19.000 0.136 0.000 0.826 126 A HN 0.527 nan 8.150 nan 0.000 0.444 127 H N -0.194 118.919 119.070 0.072 0.000 2.422 127 H HA -0.132 4.424 4.556 -0.001 0.000 0.298 127 H C 2.142 177.516 175.328 0.076 0.000 1.098 127 H CA 1.776 57.857 56.048 0.054 0.000 1.315 127 H CB -0.370 29.421 29.762 0.047 0.000 1.382 127 H HN 0.419 nan 8.280 nan 0.000 0.523 128 G N 0.907 109.749 108.800 0.071 0.000 2.408 128 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.217 128 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.217 128 G C 1.999 176.933 174.900 0.057 0.000 1.150 128 G CA 0.660 45.787 45.100 0.045 0.000 0.776 128 G HN 0.404 nan 8.290 nan 0.000 0.542 129 I N 1.284 121.899 120.570 0.075 0.000 2.202 129 I HA -0.143 4.026 4.170 -0.001 0.000 0.242 129 I C 3.302 179.465 176.117 0.077 0.000 1.091 129 I CA 0.914 62.280 61.300 0.110 0.000 1.368 129 I CB -0.261 37.787 38.000 0.080 0.000 1.058 129 I HN 0.241 nan 8.210 nan 0.000 0.410 130 A N 0.853 123.671 122.820 -0.004 0.000 1.908 130 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 130 A C 2.264 179.806 177.584 -0.071 0.000 1.181 130 A CA 1.675 53.682 52.037 -0.049 0.000 0.627 130 A CB -0.806 18.146 19.000 -0.080 0.000 0.818 130 A HN 0.396 nan 8.150 nan 0.000 0.445 131 L N -1.978 119.162 121.223 -0.138 0.000 2.027 131 L HA -0.120 4.219 4.340 -0.001 0.000 0.206 131 L C 2.294 179.277 176.870 0.189 0.000 1.074 131 L CA 2.162 56.946 54.840 -0.093 0.000 0.745 131 L CB -0.826 41.123 42.059 -0.183 0.000 0.898 131 L HN 0.482 nan 8.230 nan 0.000 0.433 132 Y N 0.270 120.644 120.300 0.125 0.000 2.242 132 Y HA -0.107 4.443 4.550 -0.001 0.000 0.291 132 Y C 2.375 178.387 175.900 0.187 0.000 1.137 132 Y CA 1.021 59.260 58.100 0.231 0.000 1.181 132 Y CB -0.787 37.770 38.460 0.162 0.000 0.989 132 Y HN 0.282 nan 8.280 nan 0.000 0.527 133 A N 0.395 123.271 122.820 0.093 0.000 1.877 133 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 133 A C 2.362 179.935 177.584 -0.018 0.000 1.186 133 A CA 2.051 54.073 52.037 -0.024 0.000 0.620 133 A CB -1.139 17.854 19.000 -0.012 0.000 0.822 133 A HN 0.485 nan 8.150 nan 0.000 0.443 134 I N -2.245 118.323 120.570 -0.003 0.000 2.226 134 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 134 I C 2.534 178.670 176.117 0.032 0.000 1.100 134 I CA 1.134 62.409 61.300 -0.041 0.000 1.374 134 I CB -0.375 37.556 38.000 -0.116 0.000 1.057 134 I HN 0.563 nan 8.210 nan 0.000 0.413 135 W N 1.248 122.505 121.300 -0.073 0.000 2.333 135 W HA -0.204 4.455 4.660 -0.001 0.000 0.316 135 W C 2.367 178.837 176.519 -0.081 0.000 1.215 135 W CA 1.206 58.525 57.345 -0.043 0.000 1.278 135 W CB -0.659 28.833 29.460 0.053 0.000 1.154 135 W HN 0.076 nan 8.180 nan 0.000 0.486 136 L N 0.662 121.931 121.223 0.077 0.000 2.017 136 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 136 L C 2.720 179.594 176.870 0.007 0.000 1.073 136 L CA 2.420 57.231 54.840 -0.048 0.000 0.745 136 L CB -1.889 40.063 42.059 -0.178 0.000 0.894 136 L HN -0.034 nan 8.230 nan 0.000 0.432 137 A N -0.840 121.980 122.820 0.000 0.000 1.883 137 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 137 A C 2.221 179.812 177.584 0.012 0.000 1.186 137 A CA 1.846 53.881 52.037 -0.003 0.000 0.624 137 A CB -0.782 18.202 19.000 -0.027 0.000 0.822 137 A HN 0.326 nan 8.150 nan 0.000 0.444 138 L N -0.614 120.622 121.223 0.021 0.000 2.156 138 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 138 L C 2.943 179.862 176.870 0.080 0.000 1.095 138 L CA 1.644 56.507 54.840 0.038 0.000 0.770 138 L CB -0.854 41.214 42.059 0.015 0.000 0.914 138 L HN 0.389 nan 8.230 nan 0.000 0.439 139 A N -0.823 122.058 122.820 0.101 0.000 1.933 139 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 139 A C 2.348 179.960 177.584 0.047 0.000 1.175 139 A CA 1.742 53.830 52.037 0.086 0.000 0.628 139 A CB -0.527 18.509 19.000 0.061 0.000 0.814 139 A HN 0.494 nan 8.150 nan 0.000 0.444 140 E N -0.481 119.740 120.200 0.034 0.000 2.077 140 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 140 E C 1.166 177.785 176.600 0.031 0.000 0.989 140 E CA 1.101 57.516 56.400 0.025 0.000 0.800 140 E CB -0.087 29.626 29.700 0.022 0.000 0.746 140 E HN 0.525 nan 8.360 nan 0.000 0.452 141 Q N 0.825 120.648 119.800 0.039 0.000 2.291 141 Q HA 0.024 4.363 4.340 -0.001 0.000 0.211 141 Q C -0.398 175.635 176.000 0.055 0.000 0.925 141 Q CA 0.050 55.879 55.803 0.044 0.000 0.949 141 Q CB -0.008 28.758 28.738 0.047 0.000 1.015 141 Q HN 0.332 nan 8.270 nan 0.000 0.477 142 N N 0.566 119.299 118.700 0.055 0.000 2.725 142 N HA -0.207 4.533 4.740 -0.001 0.000 0.251 142 N C -0.761 174.798 175.510 0.082 0.000 1.031 142 N CA 0.715 53.802 53.050 0.060 0.000 0.720 142 N CB -1.445 37.072 38.487 0.049 0.000 0.930 142 N HN 0.372 nan 8.380 nan 0.000 0.543 143 I N 0.186 120.816 120.570 0.101 0.000 2.382 143 I HA 0.378 4.547 4.170 -0.001 0.000 0.286 143 I C 1.318 177.527 176.117 0.153 0.000 1.002 143 I CA -0.709 60.673 61.300 0.137 0.000 1.135 143 I CB 1.749 39.846 38.000 0.161 0.000 1.288 143 I HN 0.097 nan 8.210 nan 0.000 0.448 147 V N 2.259 121.988 119.914 -0.308 0.000 2.472 147 V HA 0.720 4.839 4.120 -0.001 0.000 0.290 147 V C -0.531 175.500 176.094 -0.105 0.000 1.037 147 V CA -0.465 61.675 62.300 -0.268 0.000 0.908 147 V CB 1.390 33.074 31.823 -0.233 0.000 0.985 147 V HN 0.858 nan 8.190 nan 0.000 0.454 148 Q N 1.811 121.492 119.800 -0.197 0.000 2.433 148 Q HA 0.552 4.892 4.340 -0.001 0.000 0.279 148 Q C -1.330 174.455 176.000 -0.358 0.000 1.105 148 Q CA -0.680 55.080 55.803 -0.072 0.000 0.815 148 Q CB 2.488 31.323 28.738 0.163 0.000 1.403 148 Q HN 0.872 nan 8.270 nan 0.000 0.435 149 H N 0.685 119.728 119.070 -0.045 0.000 2.448 149 H HA 0.271 4.827 4.556 -0.001 0.000 0.237 149 H C -0.742 174.492 175.328 -0.157 0.000 1.391 149 H CA -0.025 55.987 56.048 -0.059 0.000 1.477 149 H CB 0.099 29.821 29.762 -0.066 0.000 1.520 149 H HN 0.471 nan 8.280 nan 0.000 0.502 150 Y N 0.792 121.171 120.300 0.132 0.000 2.583 150 Y HA 0.091 4.641 4.550 -0.001 0.000 0.294 150 Y C 0.603 176.558 175.900 0.092 0.000 1.170 150 Y CA -0.645 57.529 58.100 0.122 0.000 1.265 150 Y CB 0.031 38.558 38.460 0.112 0.000 1.119 150 Y HN 0.519 nan 8.280 nan 0.000 0.522 151 N N 0.760 119.555 118.700 0.159 0.000 2.489 151 N HA 0.242 4.981 4.740 -0.001 0.000 0.284 151 N C -2.495 173.066 175.510 0.085 0.000 1.158 151 N CA -1.694 51.422 53.050 0.110 0.000 0.965 151 N CB 1.369 39.889 38.487 0.056 0.000 1.195 151 N HN -0.025 nan 8.380 nan 0.000 0.506 152 P HA 0.252 nan 4.420 nan 0.000 0.236 152 P C 0.633 177.988 177.300 0.092 0.000 1.749 152 P CA -0.149 62.999 63.100 0.080 0.000 0.994 152 P CB 0.173 31.912 31.700 0.066 0.000 1.599 153 L N 0.205 121.494 121.223 0.112 0.000 2.049 153 L HA -0.056 4.284 4.340 -0.001 0.000 0.203 153 L C 2.417 179.354 176.870 0.112 0.000 1.074 153 L CA 1.171 56.079 54.840 0.112 0.000 0.749 153 L CB -0.786 41.358 42.059 0.142 0.000 0.907 153 L HN -0.045 nan 8.230 nan 0.000 0.439 154 V N -4.080 115.916 119.914 0.137 0.000 3.461 154 V HA -0.036 4.084 4.120 -0.001 0.000 0.267 154 V C 1.552 177.749 176.094 0.170 0.000 1.186 154 V CA 0.674 63.059 62.300 0.143 0.000 1.154 154 V CB -0.551 31.381 31.823 0.183 0.000 0.802 154 V HN 0.231 nan 8.190 nan 0.000 0.474 155 D N 2.660 123.152 120.400 0.154 0.000 2.205 155 D HA -0.242 4.397 4.640 -0.001 0.000 0.190 155 D C 2.331 178.728 176.300 0.162 0.000 1.002 155 D CA 2.666 56.767 54.000 0.170 0.000 0.848 155 D CB -0.668 40.218 40.800 0.142 0.000 0.975 155 D HN 0.556 nan 8.370 nan 0.000 0.449 156 A N 0.355 123.245 122.820 0.117 0.000 1.859 156 A HA -0.306 4.014 4.320 -0.001 0.000 0.217 156 A C 2.126 179.759 177.584 0.081 0.000 1.198 156 A CA 2.320 54.410 52.037 0.088 0.000 0.629 156 A CB -1.026 18.012 19.000 0.064 0.000 0.830 156 A HN 0.353 nan 8.150 nan 0.000 0.446 157 Q N -0.658 119.191 119.800 0.082 0.000 2.439 157 Q HA -0.074 4.266 4.340 -0.001 0.000 0.211 157 Q C 1.560 177.614 176.000 0.090 0.000 0.978 157 Q CA 1.302 57.144 55.803 0.065 0.000 0.897 157 Q CB -0.106 28.667 28.738 0.058 0.000 0.956 157 Q HN 0.465 nan 8.270 nan 0.000 0.483 158 V N -0.409 119.603 119.914 0.163 0.000 2.685 158 V HA 0.001 4.121 4.120 -0.001 0.000 0.244 158 V C 1.997 178.234 176.094 0.238 0.000 1.054 158 V CA 1.242 63.696 62.300 0.258 0.000 1.076 158 V CB -0.020 32.005 31.823 0.335 0.000 0.725 158 V HN 0.418 nan 8.190 nan 0.000 0.467 159 A N -0.124 122.792 122.820 0.160 0.000 2.066 159 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 159 A C 2.083 179.671 177.584 0.007 0.000 1.157 159 A CA 1.762 53.842 52.037 0.071 0.000 0.670 159 A CB -0.224 18.808 19.000 0.053 0.000 0.804 159 A HN 0.532 nan 8.150 nan 0.000 0.453 160 E N 0.208 120.410 120.200 0.003 0.000 2.086 160 E HA -0.066 4.283 4.350 -0.001 0.000 0.190 160 E C 1.947 178.488 176.600 -0.099 0.000 0.975 160 E CA 1.334 57.710 56.400 -0.041 0.000 0.813 160 E CB -0.170 29.512 29.700 -0.029 0.000 0.768 160 E HN 0.517 nan 8.360 nan 0.000 0.457 161 K N -1.165 119.134 120.400 -0.168 0.000 2.365 161 K HA -0.098 4.221 4.320 -0.001 0.000 0.199 161 K C 0.219 176.467 176.600 -0.587 0.000 1.045 161 K CA 0.867 56.917 56.287 -0.395 0.000 0.962 161 K CB 0.109 32.285 32.500 -0.540 0.000 0.759 161 K HN 0.219 nan 8.250 nan 0.000 0.469 162 Y N 0.477 120.751 120.300 -0.044 0.000 2.675 162 Y HA 0.172 4.721 4.550 -0.001 0.000 0.248 162 Y C -0.704 175.111 175.900 -0.140 0.000 1.161 162 Y CA -1.092 56.961 58.100 -0.078 0.000 1.203 162 Y CB 0.683 39.098 38.460 -0.074 0.000 1.262 162 Y HN 0.044 nan 8.280 nan 0.000 0.544 163 D N 1.418 121.794 120.400 -0.039 0.000 2.735 163 D HA -0.198 4.441 4.640 -0.001 0.000 0.235 163 D C -0.502 175.670 176.300 -0.215 0.000 1.175 163 D CA 0.776 54.713 54.000 -0.106 0.000 0.683 163 D CB -0.860 39.883 40.800 -0.094 0.000 1.008 163 D HN 0.345 nan 8.370 nan 0.000 0.416 164 L N 0.223 121.294 121.223 -0.252 0.000 2.312 164 L HA 0.387 4.727 4.340 -0.001 0.000 0.281 164 L C -1.577 175.012 176.870 -0.469 0.000 1.070 164 L CA -1.785 52.738 54.840 -0.529 0.000 0.805 164 L CB 0.600 42.351 42.059 -0.514 0.000 1.174 164 L HN -0.224 nan 8.230 nan 0.000 0.434 165 P HA -0.050 nan 4.420 nan 0.000 0.269 165 P C 0.671 177.879 177.300 -0.153 0.000 1.217 165 P CA -0.028 62.846 63.100 -0.377 0.000 0.783 165 P CB 0.604 32.050 31.700 -0.424 0.000 0.898 166 T N 0.314 114.848 114.554 -0.034 0.000 2.995 166 T HA -0.082 4.268 4.350 -0.001 0.000 0.269 166 T C 1.144 175.916 174.700 0.119 0.000 1.091 166 T CA 1.544 63.669 62.100 0.042 0.000 1.128 166 T CB -0.937 67.951 68.868 0.032 0.000 0.891 166 T HN 0.529 nan 8.240 nan 0.000 0.492 167 N N -1.110 117.689 118.700 0.166 0.000 2.467 167 N HA 0.038 4.777 4.740 -0.001 0.000 0.184 167 N C -0.359 175.350 175.510 0.333 0.000 1.106 167 N CA -0.037 53.145 53.050 0.220 0.000 0.892 167 N CB -0.268 38.337 38.487 0.197 0.000 0.969 167 N HN 0.337 nan 8.380 nan 0.000 0.454 168 W N 2.094 123.402 121.300 0.013 0.000 2.433 168 W HA 0.418 5.077 4.660 -0.001 0.000 0.331 168 W C 0.660 177.322 176.519 0.237 0.000 1.110 168 W CA -0.894 56.475 57.345 0.041 0.000 1.450 168 W CB 0.154 29.460 29.460 -0.257 0.000 1.348 168 W HN -0.119 nan 8.180 nan 0.000 0.415 172 A N 1.435 124.111 122.820 -0.240 0.000 2.583 172 A HA 0.635 4.954 4.320 -0.001 0.000 0.298 172 A C -1.844 175.579 177.584 -0.269 0.000 1.055 172 A CA -0.675 51.200 52.037 -0.270 0.000 0.714 172 A CB 1.569 20.498 19.000 -0.118 0.000 1.277 172 A HN -0.016 nan 8.150 nan 0.000 0.406 173 Q N 0.695 120.345 119.800 -0.250 0.000 2.333 173 Q HA 0.692 5.031 4.340 -0.001 0.000 0.268 173 Q C -1.130 174.811 176.000 -0.098 0.000 1.007 173 Q CA -0.143 55.538 55.803 -0.202 0.000 0.810 173 Q CB 1.775 30.418 28.738 -0.157 0.000 1.264 173 Q HN 0.544 nan 8.270 nan 0.000 0.452 174 I N 4.839 125.344 120.570 -0.108 0.000 2.371 174 I HA 0.328 4.498 4.170 -0.001 0.000 0.282 174 I C -2.294 173.888 176.117 0.107 0.000 1.031 174 I CA -2.172 59.078 61.300 -0.083 0.000 1.180 174 I CB 1.229 39.104 38.000 -0.208 0.000 1.336 174 I HN 0.409 nan 8.210 nan 0.000 0.467 175 P HA 0.344 nan 4.420 nan 0.000 0.293 175 P C -1.060 176.355 177.300 0.192 0.000 1.300 175 P CA -0.272 62.965 63.100 0.228 0.000 0.792 175 P CB 0.830 32.610 31.700 0.135 0.000 0.925 176 F N 1.068 121.022 119.950 0.008 0.000 2.593 176 F HA 0.946 5.472 4.527 -0.001 0.000 0.320 176 F C -0.007 175.820 175.800 0.044 0.000 1.060 176 F CA -1.018 56.983 58.000 0.000 0.000 0.940 176 F CB 1.518 40.505 39.000 -0.023 0.000 1.268 176 F HN 0.619 nan 8.300 nan 0.000 0.475 177 G N -0.014 108.841 108.800 0.091 0.000 2.364 177 G HA2 0.401 4.360 3.960 -0.001 0.000 0.286 177 G HA3 0.401 4.360 3.960 -0.001 0.000 0.286 177 G C -1.764 173.188 174.900 0.087 0.000 1.241 177 G CA -0.423 44.683 45.100 0.010 0.000 0.887 177 G HN 0.846 nan 8.290 nan 0.000 0.484 178 S N -0.632 115.102 115.700 0.055 0.000 2.565 178 S HA 0.517 4.986 4.470 -0.001 0.000 0.274 178 S C 0.471 175.105 174.600 0.057 0.000 1.309 178 S CA -0.612 57.624 58.200 0.061 0.000 1.043 178 S CB 0.047 63.274 63.200 0.045 0.000 0.939 178 S HN 0.433 nan 8.310 nan 0.000 0.504 179 I N 4.846 125.453 120.570 0.062 0.000 2.406 179 I HA 0.156 4.326 4.170 -0.001 0.000 0.293 179 I C 0.838 176.982 176.117 0.046 0.000 1.101 179 I CA -0.073 61.262 61.300 0.058 0.000 1.334 179 I CB 0.535 38.572 38.000 0.062 0.000 1.421 179 I HN 0.671 nan 8.210 nan 0.000 0.513 180 E N 5.505 125.731 120.200 0.043 0.000 2.474 180 E HA 0.328 4.677 4.350 -0.001 0.000 0.195 180 E C 0.173 176.794 176.600 0.036 0.000 1.039 180 E CA -0.005 56.416 56.400 0.033 0.000 0.881 180 E CB 0.882 30.597 29.700 0.025 0.000 0.970 180 E HN 0.674 nan 8.360 nan 0.000 0.486 181 A N 1.761 124.609 122.820 0.047 0.000 2.530 181 A HA 0.496 4.816 4.320 -0.001 0.000 0.297 181 A C -2.880 174.741 177.584 0.061 0.000 1.059 181 A CA -1.189 50.878 52.037 0.050 0.000 0.782 181 A CB 0.780 19.811 19.000 0.052 0.000 1.301 181 A HN -0.155 nan 8.150 nan 0.000 0.394 182 P HA 0.434 nan 4.420 nan 0.000 0.269 182 P C 0.406 177.748 177.300 0.070 0.000 1.215 182 P CA 0.184 63.317 63.100 0.055 0.000 0.780 182 P CB 0.744 32.469 31.700 0.042 0.000 0.898 183 A N 2.127 124.991 122.820 0.073 0.000 2.406 183 A HA 0.493 4.813 4.320 -0.001 0.000 0.243 183 A C 1.066 178.693 177.584 0.073 0.000 1.082 183 A CA 0.398 52.489 52.037 0.091 0.000 0.786 183 A CB -0.516 18.531 19.000 0.078 0.000 1.029 183 A HN 0.611 nan 8.150 nan 0.000 0.495 184 G N -0.609 108.239 108.800 0.080 0.000 2.494 184 G HA2 0.438 4.397 3.960 -0.001 0.000 0.270 184 G HA3 0.438 4.397 3.960 -0.001 0.000 0.270 184 G C -0.057 174.869 174.900 0.043 0.000 1.423 184 G CA -0.130 45.002 45.100 0.055 0.000 1.055 184 G HN 0.835 nan 8.290 nan 0.000 0.536 185 E N -0.557 119.663 120.200 0.033 0.000 2.354 185 E HA 0.341 4.690 4.350 -0.001 0.000 0.269 185 E C -0.139 176.470 176.600 0.014 0.000 1.036 185 E CA -0.072 56.347 56.400 0.032 0.000 0.876 185 E CB 0.784 30.502 29.700 0.029 0.000 1.009 185 E HN 0.327 nan 8.360 nan 0.000 0.416 186 K N 2.855 123.266 120.400 0.019 0.000 2.270 186 K HA 0.307 4.626 4.320 -0.001 0.000 0.255 186 K C -0.945 175.607 176.600 -0.079 0.000 0.936 186 K CA -0.559 55.684 56.287 -0.074 0.000 0.809 186 K CB 0.938 33.376 32.500 -0.102 0.000 1.131 186 K HN 0.535 nan 8.250 nan 0.000 0.427 187 E N 2.914 122.987 120.200 -0.210 0.000 2.195 187 E HA 0.364 4.714 4.350 -0.001 0.000 0.271 187 E C -1.028 175.384 176.600 -0.312 0.000 0.923 187 E CA -0.702 55.633 56.400 -0.108 0.000 0.790 187 E CB 1.295 30.966 29.700 -0.049 0.000 1.155 187 E HN 0.270 nan 8.360 nan 0.000 0.402 191 D N 1.428 121.835 120.400 0.010 0.000 2.218 191 D HA -0.179 4.460 4.640 -0.001 0.000 0.204 191 D C 2.175 178.485 176.300 0.016 0.000 0.976 191 D CA 1.750 55.768 54.000 0.030 0.000 0.853 191 D CB 0.205 41.129 40.800 0.207 0.000 0.939 191 D HN 0.804 nan 8.370 nan 0.000 0.481 192 Q N 0.474 120.282 119.800 0.015 0.000 2.437 192 Q HA -0.116 4.223 4.340 -0.001 0.000 0.210 192 Q C 0.628 176.620 176.000 -0.014 0.000 0.972 192 Q CA 0.992 56.803 55.803 0.012 0.000 0.903 192 Q CB 0.082 28.825 28.738 0.008 0.000 0.967 192 Q HN 0.223 nan 8.270 nan 0.000 0.486 193 E N 0.465 120.632 120.200 -0.055 0.000 2.526 193 E HA 0.123 4.472 4.350 -0.001 0.000 0.208 193 E C 1.277 177.793 176.600 -0.140 0.000 0.997 193 E CA -0.022 56.337 56.400 -0.068 0.000 0.961 193 E CB 0.610 30.276 29.700 -0.055 0.000 1.030 193 E HN 0.383 nan 8.360 nan 0.000 0.483 194 R N -0.483 119.852 120.500 -0.276 0.000 2.250 194 R HA 0.170 4.510 4.340 -0.001 0.000 0.194 194 R C -0.190 175.714 176.300 -0.660 0.000 0.927 194 R CA 0.348 56.103 56.100 -0.575 0.000 1.052 194 R CB 0.610 30.338 30.300 -0.954 0.000 1.055 194 R HN -0.143 nan 8.270 nan 0.000 0.537 195 F N -0.050 119.915 119.950 0.025 0.000 2.611 195 F HA 0.532 5.059 4.527 -0.001 0.000 0.324 195 F C -0.759 175.052 175.800 0.018 0.000 1.061 195 F CA -0.963 57.051 58.000 0.024 0.000 0.954 195 F CB 1.873 40.881 39.000 0.012 0.000 1.301 195 F HN -0.349 nan 8.300 nan 0.000 0.482 196 K N 1.393 121.940 120.400 0.245 0.000 2.619 196 K HA 0.571 4.890 4.320 -0.001 0.000 0.251 196 K C -1.869 174.778 176.600 0.078 0.000 0.987 196 K CA -0.525 55.834 56.287 0.119 0.000 0.844 196 K CB 2.657 35.294 32.500 0.229 0.000 1.237 196 K HN 0.343 nan 8.250 nan 0.000 0.447 197 V N 3.294 123.125 119.914 -0.137 0.000 2.547 197 V HA 0.602 4.721 4.120 -0.001 0.000 0.299 197 V C -0.766 175.087 176.094 -0.400 0.000 1.040 197 V CA -0.610 61.616 62.300 -0.124 0.000 0.913 197 V CB 0.853 32.613 31.823 -0.105 0.000 0.992 197 V HN 0.551 nan 8.190 nan 0.000 0.449 198 F N 1.525 121.485 119.950 0.017 0.000 2.574 198 F HA 0.772 5.298 4.527 -0.001 0.000 0.313 198 F C 0.554 176.359 175.800 0.008 0.000 1.130 198 F CA 0.364 58.372 58.000 0.014 0.000 0.936 198 F CB 2.121 41.131 39.000 0.016 0.000 1.219 198 F HN 0.954 nan 8.300 nan 0.000 0.445 199 G N 2.898 111.797 108.800 0.165 0.000 2.685 199 G HA2 0.293 4.253 3.960 -0.001 0.000 0.387 199 G HA3 0.293 4.253 3.960 -0.001 0.000 0.387 199 G C -1.953 172.975 174.900 0.046 0.000 1.324 199 G CA -0.449 44.710 45.100 0.098 0.000 0.878 199 G HN 1.162 nan 8.290 nan 0.000 0.527 200 D N -1.920 118.500 120.400 0.033 0.000 2.648 200 D HA 0.521 5.160 4.640 -0.001 0.000 0.244 200 D C -0.048 176.259 176.300 0.013 0.000 1.244 200 D CA -0.983 53.026 54.000 0.015 0.000 0.772 200 D CB 0.425 41.229 40.800 0.007 0.000 1.379 200 D HN 0.659 nan 8.370 nan 0.000 0.428 201 L N 0.310 121.537 121.223 0.006 0.000 2.483 201 L HA 0.460 4.799 4.340 -0.001 0.000 0.276 201 L C 0.662 177.535 176.870 0.004 0.000 1.213 201 L CA 0.662 55.504 54.840 0.005 0.000 0.843 201 L CB 0.376 42.435 42.059 -0.000 0.000 1.107 201 L HN 0.632 nan 8.230 nan 0.000 0.487 202 E N 0.000 120.203 120.200 0.005 0.000 2.725 202 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 202 E CA 0.000 56.403 56.400 0.004 0.000 0.976 202 E CB 0.000 29.704 29.700 0.006 0.000 0.812 202 E HN 0.000 nan 8.360 nan 0.000 0.440