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 1hy3_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSELDYYEKF EEVHGILMYK DFVKYWDNVE AFQARPDDLV IATYPKSGTT DATA SEQUENCE WVSEIVYMIY KEGDVEKCKE DVIFNRIPFL ECRKENLMNG VKQLDEMNSP DATA SEQUENCE RIVKTHLPPE LLPASFWEKD CKIIYLCRNA KDVAVSFYYF FLMVAGHPNP DATA SEQUENCE GSFPEFVEKF MQGQVPYGSW YKHVKSWWEK GKSPRVLFLF YEDLKEDIRK DATA SEQUENCE EVIKLIHFLE RKPSEELVDR IIHHTSFQEM KNNPSTNYTT LPDEIMNQKX DATA SEQUENCE XPFMRKGITG DWKNHFTEAL NEKFDKHYEQ QMKESTLKF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.562 175.510 0.087 0.000 1.280 2 N CA 0.000 53.081 53.050 0.051 0.000 0.885 2 N CB 0.000 38.513 38.487 0.043 0.000 1.341 3 S N 0.397 116.159 115.700 0.104 0.000 2.356 3 S HA -0.154 4.348 4.470 0.052 0.000 0.223 3 S C 1.577 176.331 174.600 0.257 0.000 1.032 3 S CA 2.057 60.370 58.200 0.188 0.000 1.005 3 S CB -0.281 63.016 63.200 0.161 0.000 0.867 3 S HN 0.540 nan 8.310 nan 0.000 0.449 4 E N 1.091 121.371 120.200 0.133 0.000 2.118 4 E HA -0.123 4.259 4.350 0.052 0.000 0.195 4 E C 2.108 178.820 176.600 0.187 0.000 0.992 4 E CA 0.945 57.418 56.400 0.120 0.000 0.804 4 E CB -0.651 29.066 29.700 0.028 0.000 0.741 4 E HN 0.581 nan 8.360 nan 0.000 0.458 5 L N 1.100 122.404 121.223 0.136 0.000 2.093 5 L HA -0.186 4.185 4.340 0.052 0.000 0.208 5 L C 2.170 179.148 176.870 0.181 0.000 1.085 5 L CA 1.503 56.432 54.840 0.149 0.000 0.755 5 L CB -0.096 42.013 42.059 0.083 0.000 0.904 5 L HN -0.022 nan 8.230 nan 0.000 0.435 6 D N -0.855 119.631 120.400 0.143 0.000 2.097 6 D HA -0.248 4.423 4.640 0.052 0.000 0.195 6 D C 1.997 178.277 176.300 -0.034 0.000 0.989 6 D CA 1.596 55.625 54.000 0.049 0.000 0.827 6 D CB -0.172 40.663 40.800 0.058 0.000 0.966 6 D HN 0.385 nan 8.370 nan 0.000 0.456 7 Y N -0.616 119.673 120.300 -0.018 0.000 2.224 7 Y HA -0.202 4.379 4.550 0.052 0.000 0.289 7 Y C 2.220 178.089 175.900 -0.053 0.000 1.146 7 Y CA 1.411 59.473 58.100 -0.063 0.000 1.182 7 Y CB -0.734 37.808 38.460 0.137 0.000 0.983 7 Y HN 0.113 nan 8.280 nan 0.000 0.524 8 Y N 1.007 121.360 120.300 0.088 0.000 2.224 8 Y HA -0.208 4.374 4.550 0.054 0.000 0.289 8 Y C 1.933 177.810 175.900 -0.038 0.000 1.146 8 Y CA 1.778 59.901 58.100 0.039 0.000 1.182 8 Y CB -0.311 38.172 38.460 0.039 0.000 0.983 8 Y HN 0.195 nan 8.280 nan 0.000 0.524 9 E N -0.468 119.644 120.200 -0.146 0.000 2.152 9 E HA -0.134 4.247 4.350 0.052 0.000 0.192 9 E C 1.932 178.342 176.600 -0.317 0.000 0.983 9 E CA 0.866 57.114 56.400 -0.253 0.000 0.818 9 E CB 0.067 29.695 29.700 -0.120 0.000 0.758 9 E HN 0.276 nan 8.360 nan 0.000 0.467 10 K N -0.129 120.005 120.400 -0.444 0.000 2.211 10 K HA 0.117 4.468 4.320 0.052 0.000 0.201 10 K C 0.539 176.826 176.600 -0.521 0.000 1.052 10 K CA 0.620 56.523 56.287 -0.639 0.000 0.973 10 K CB 0.288 32.111 32.500 -1.129 0.000 0.766 10 K HN 0.042 nan 8.250 nan 0.000 0.466 11 F N 0.179 120.031 119.950 -0.164 0.000 2.579 11 F HA 0.431 4.987 4.527 0.049 0.000 0.324 11 F C 0.148 175.865 175.800 -0.138 0.000 1.058 11 F CA -1.235 56.664 58.000 -0.168 0.000 0.944 11 F CB 2.131 41.053 39.000 -0.129 0.000 1.245 11 F HN -0.215 nan 8.300 nan 0.000 0.477 12 E N 0.656 120.905 120.200 0.082 0.000 2.372 12 E HA 0.266 4.647 4.350 0.052 0.000 0.279 12 E C -1.732 174.839 176.600 -0.048 0.000 0.946 12 E CA -0.691 55.705 56.400 -0.007 0.000 0.769 12 E CB 2.078 31.746 29.700 -0.053 0.000 1.230 12 E HN 0.647 nan 8.360 nan 0.000 0.442 13 E N 0.951 121.119 120.200 -0.053 0.000 2.313 13 E HA 0.418 4.799 4.350 0.052 0.000 0.272 13 E C -1.240 175.247 176.600 -0.187 0.000 1.038 13 E CA -0.675 55.667 56.400 -0.097 0.000 0.863 13 E CB 2.270 31.942 29.700 -0.047 0.000 1.060 13 E HN 0.161 nan 8.360 nan 0.000 0.402 14 V N 4.746 124.493 119.914 -0.278 0.000 2.524 14 V HA 0.158 4.310 4.120 0.052 0.000 0.297 14 V C -0.756 175.129 176.094 -0.349 0.000 1.035 14 V CA -0.369 61.629 62.300 -0.504 0.000 0.867 14 V CB 0.869 32.141 31.823 -0.918 0.000 1.004 14 V HN 0.847 nan 8.190 nan 0.000 0.426 15 H N 4.336 123.301 119.070 -0.175 0.000 2.820 15 H HA -0.197 4.391 4.556 0.053 0.000 0.295 15 H C 1.435 176.735 175.328 -0.048 0.000 1.187 15 H CA 1.453 57.456 56.048 -0.076 0.000 1.144 15 H CB -1.305 28.432 29.762 -0.041 0.000 1.354 15 H HN 1.750 nan 8.280 nan 0.000 0.395 16 G N -0.811 108.000 108.800 0.018 0.000 2.179 16 G HA2 -0.301 3.691 3.960 0.052 0.000 0.260 16 G HA3 -0.301 3.691 3.960 0.052 0.000 0.260 16 G C 0.196 175.109 174.900 0.022 0.000 0.977 16 G CA 0.293 45.407 45.100 0.023 0.000 0.641 16 G HN 0.403 nan 8.290 nan 0.000 0.533 17 I N 1.101 121.674 120.570 0.003 0.000 2.336 17 I HA 0.458 4.659 4.170 0.052 0.000 0.292 17 I C 0.677 176.757 176.117 -0.061 0.000 0.991 17 I CA -1.526 59.783 61.300 0.015 0.000 1.227 17 I CB 1.129 39.168 38.000 0.064 0.000 1.366 17 I HN 0.073 nan 8.210 nan 0.000 0.466 18 L N 7.241 128.435 121.223 -0.048 0.000 2.490 18 L HA 0.181 4.552 4.340 0.052 0.000 0.274 18 L C -0.132 176.569 176.870 -0.281 0.000 1.201 18 L CA 0.885 55.654 54.840 -0.118 0.000 0.869 18 L CB 0.322 42.328 42.059 -0.088 0.000 1.123 18 L HN 0.681 nan 8.230 nan 0.000 0.484 19 M N 3.872 123.282 119.600 -0.317 0.000 2.569 19 M HA 0.393 4.904 4.480 0.052 0.000 0.279 19 M C -1.639 174.456 176.300 -0.342 0.000 1.253 19 M CA -0.390 54.655 55.300 -0.425 0.000 0.867 19 M CB 1.629 34.072 32.600 -0.262 0.000 1.727 19 M HN 0.324 nan 8.290 nan 0.000 0.467 20 Y N 2.556 122.650 120.300 -0.343 0.000 2.620 20 Y HA 0.099 4.679 4.550 0.049 0.000 0.330 20 Y C 1.390 177.197 175.900 -0.155 0.000 1.186 20 Y CA 0.463 58.395 58.100 -0.279 0.000 1.467 20 Y CB 0.450 38.393 38.460 -0.862 0.000 1.262 20 Y HN 0.645 nan 8.280 nan 0.000 0.550 21 K N 1.322 121.763 120.400 0.068 0.000 2.113 21 K HA -0.227 4.124 4.320 0.052 0.000 0.208 21 K C 1.066 177.728 176.600 0.105 0.000 1.047 21 K CA 1.847 58.158 56.287 0.039 0.000 0.928 21 K CB -0.010 32.473 32.500 -0.029 0.000 0.716 21 K HN 0.757 nan 8.250 nan 0.000 0.446 22 D N 0.076 120.550 120.400 0.125 0.000 2.178 22 D HA -0.134 4.537 4.640 0.052 0.000 0.201 22 D C 1.538 178.125 176.300 0.479 0.000 0.980 22 D CA 1.065 55.213 54.000 0.248 0.000 0.842 22 D CB -0.181 40.751 40.800 0.221 0.000 0.948 22 D HN 0.281 nan 8.370 nan 0.000 0.472 23 F N 0.040 120.097 119.950 0.179 0.000 2.615 23 F HA -0.039 4.518 4.527 0.049 0.000 0.297 23 F C 2.108 178.112 175.800 0.340 0.000 1.124 23 F CA -0.200 57.943 58.000 0.238 0.000 1.451 23 F CB 0.428 39.582 39.000 0.258 0.000 1.103 23 F HN -0.148 nan 8.300 nan 0.000 0.569 24 V N -0.174 119.979 119.914 0.398 0.000 2.825 24 V HA -0.164 3.987 4.120 0.052 0.000 0.246 24 V C 2.183 178.401 176.094 0.206 0.000 1.068 24 V CA 1.036 63.497 62.300 0.268 0.000 1.088 24 V CB -0.310 31.548 31.823 0.059 0.000 0.733 24 V HN 0.178 nan 8.190 nan 0.000 0.468 25 K N 0.231 120.705 120.400 0.123 0.000 2.113 25 K HA -0.197 4.155 4.320 0.052 0.000 0.208 25 K C 0.883 177.334 176.600 -0.248 0.000 1.047 25 K CA 1.956 58.177 56.287 -0.111 0.000 0.928 25 K CB -0.110 32.268 32.500 -0.204 0.000 0.716 25 K HN 0.574 nan 8.250 nan 0.000 0.446 26 Y N -1.064 119.335 120.300 0.165 0.000 2.736 26 Y HA 0.075 4.649 4.550 0.040 0.000 0.293 26 Y C 0.784 176.777 175.900 0.157 0.000 1.062 26 Y CA -0.964 57.213 58.100 0.128 0.000 1.247 26 Y CB -0.167 38.334 38.460 0.068 0.000 1.200 26 Y HN 0.227 nan 8.280 nan 0.000 0.552 27 W N 1.396 122.780 121.300 0.139 0.000 2.350 27 W HA -0.224 4.456 4.660 0.034 0.000 0.289 27 W C 0.539 177.141 176.519 0.139 0.000 1.215 27 W CA 1.844 59.267 57.345 0.130 0.000 1.236 27 W CB 0.124 29.635 29.460 0.085 0.000 1.130 27 W HN 0.308 nan 8.180 nan 0.000 0.541 28 D N 0.023 120.533 120.400 0.183 0.000 2.182 28 D HA -0.238 4.434 4.640 0.052 0.000 0.201 28 D C 1.602 177.908 176.300 0.011 0.000 0.986 28 D CA 1.525 55.588 54.000 0.104 0.000 0.847 28 D CB -0.827 40.050 40.800 0.129 0.000 0.942 28 D HN 0.220 nan 8.370 nan 0.000 0.467 29 N N -0.087 118.627 118.700 0.023 0.000 2.289 29 N HA -0.111 4.660 4.740 0.052 0.000 0.184 29 N C 1.566 177.039 175.510 -0.062 0.000 1.016 29 N CA 0.544 53.599 53.050 0.009 0.000 0.872 29 N CB 0.160 38.670 38.487 0.038 0.000 0.973 29 N HN -0.025 nan 8.380 nan 0.000 0.433 30 V N -0.150 119.603 119.914 -0.270 0.000 2.446 30 V HA -0.043 4.108 4.120 0.052 0.000 0.244 30 V C 2.117 178.035 176.094 -0.293 0.000 1.039 30 V CA 1.331 63.385 62.300 -0.410 0.000 1.045 30 V CB -0.539 30.707 31.823 -0.962 0.000 0.681 30 V HN 0.300 nan 8.190 nan 0.000 0.459 31 E N 1.031 121.009 120.200 -0.371 0.000 2.085 31 E HA -0.200 4.181 4.350 0.052 0.000 0.194 31 E C 1.861 178.487 176.600 0.043 0.000 0.994 31 E CA 1.634 57.998 56.400 -0.060 0.000 0.801 31 E CB -0.270 29.493 29.700 0.104 0.000 0.743 31 E HN 0.562 nan 8.360 nan 0.000 0.453 32 A N -0.210 122.626 122.820 0.027 0.000 2.337 32 A HA 0.120 4.472 4.320 0.052 0.000 0.227 32 A C 0.212 177.801 177.584 0.007 0.000 1.259 32 A CA -0.497 51.556 52.037 0.026 0.000 0.870 32 A CB -0.558 18.454 19.000 0.019 0.000 0.927 32 A HN 0.349 nan 8.150 nan 0.000 0.497 33 F N 1.307 121.193 119.950 -0.106 0.000 2.608 33 F HA 0.151 4.704 4.527 0.045 0.000 0.380 33 F C 0.301 175.980 175.800 -0.201 0.000 1.083 33 F CA 0.242 58.161 58.000 -0.136 0.000 1.266 33 F CB 0.646 39.573 39.000 -0.123 0.000 1.076 33 F HN 0.183 nan 8.300 nan 0.000 0.574 34 Q N 6.233 125.368 119.800 -1.108 0.000 2.390 34 Q HA 0.442 4.813 4.340 0.052 0.000 0.249 34 Q C -0.003 175.353 176.000 -1.073 0.000 0.996 34 Q CA -0.407 54.889 55.803 -0.846 0.000 0.899 34 Q CB 1.228 29.649 28.738 -0.528 0.000 1.216 34 Q HN 0.785 nan 8.270 nan 0.000 0.465 35 A N 3.718 126.088 122.820 -0.751 0.000 2.296 35 A HA 0.621 4.973 4.320 0.052 0.000 0.264 35 A C 0.026 177.446 177.584 -0.275 0.000 1.097 35 A CA -0.294 51.412 52.037 -0.552 0.000 0.811 35 A CB 0.714 19.264 19.000 -0.751 0.000 1.072 35 A HN 0.672 nan 8.150 nan 0.000 0.495 36 R N 0.238 120.676 120.500 -0.104 0.000 2.740 36 R HA 0.378 4.750 4.340 0.052 0.000 0.282 36 R C -2.199 174.109 176.300 0.013 0.000 0.969 36 R CA -1.778 54.294 56.100 -0.046 0.000 0.918 36 R CB 1.458 31.750 30.300 -0.012 0.000 1.175 36 R HN 0.381 nan 8.270 nan 0.000 0.464 37 P HA -0.217 nan 4.420 nan 0.000 0.217 37 P C 0.290 177.620 177.300 0.051 0.000 1.151 37 P CA 1.417 64.535 63.100 0.030 0.000 0.849 37 P CB 0.169 31.876 31.700 0.012 0.000 0.787 38 D N -2.340 118.089 120.400 0.049 0.000 2.319 38 D HA -0.008 4.664 4.640 0.052 0.000 0.230 38 D C -0.086 176.283 176.300 0.115 0.000 1.094 38 D CA 0.036 54.071 54.000 0.059 0.000 0.856 38 D CB -0.881 39.937 40.800 0.030 0.000 0.915 38 D HN 0.068 nan 8.370 nan 0.000 0.517 39 D N 0.800 121.290 120.400 0.149 0.000 2.399 39 D HA 0.207 4.878 4.640 0.052 0.000 0.241 39 D C -0.276 176.140 176.300 0.193 0.000 1.133 39 D CA -0.189 53.940 54.000 0.214 0.000 0.890 39 D CB 1.236 42.244 40.800 0.346 0.000 1.201 39 D HN 0.115 nan 8.370 nan 0.000 0.432 40 L N 2.902 124.224 121.223 0.164 0.000 2.343 40 L HA 0.347 4.718 4.340 0.052 0.000 0.278 40 L C -1.223 175.657 176.870 0.017 0.000 0.996 40 L CA -0.688 54.221 54.840 0.115 0.000 0.831 40 L CB 1.725 43.875 42.059 0.152 0.000 1.232 40 L HN 0.080 nan 8.230 nan 0.000 0.413 41 V N 6.533 126.412 119.914 -0.058 0.000 2.481 41 V HA 0.454 4.606 4.120 0.052 0.000 0.286 41 V C 0.193 176.185 176.094 -0.170 0.000 1.042 41 V CA -0.332 61.842 62.300 -0.209 0.000 0.928 41 V CB 1.565 33.132 31.823 -0.427 0.000 0.986 41 V HN 0.601 nan 8.190 nan 0.000 0.462 42 I N 4.369 124.823 120.570 -0.194 0.000 2.390 42 I HA 0.623 4.824 4.170 0.052 0.000 0.283 42 I C 0.236 176.198 176.117 -0.259 0.000 1.016 42 I CA -0.291 60.888 61.300 -0.202 0.000 1.151 42 I CB 1.442 39.348 38.000 -0.157 0.000 1.293 42 I HN 0.690 nan 8.210 nan 0.000 0.458 43 A N 4.812 127.436 122.820 -0.327 0.000 2.330 43 A HA 0.933 5.284 4.320 0.052 0.000 0.327 43 A C -0.134 177.238 177.584 -0.354 0.000 1.155 43 A CA -0.367 51.479 52.037 -0.317 0.000 0.803 43 A CB 1.232 19.893 19.000 -0.565 0.000 1.208 43 A HN 0.682 nan 8.150 nan 0.000 0.477 44 T N -1.091 113.371 114.554 -0.154 0.000 2.840 44 T HA 0.515 4.896 4.350 0.052 0.000 0.317 44 T C -0.961 173.738 174.700 -0.002 0.000 1.401 44 T CA -0.516 61.450 62.100 -0.224 0.000 1.028 44 T CB 0.664 69.410 68.868 -0.202 0.000 1.317 44 T HN 0.730 nan 8.240 nan 0.000 0.495 45 Y N 2.163 122.287 120.300 -0.293 0.000 2.301 45 Y HA 0.498 5.080 4.550 0.053 0.000 0.328 45 Y C -2.472 173.102 175.900 -0.544 0.000 1.242 45 Y CA -1.816 55.964 58.100 -0.533 0.000 1.323 45 Y CB 0.909 39.150 38.460 -0.365 0.000 1.266 45 Y HN 0.472 nan 8.280 nan 0.000 0.527 46 P HA -0.091 nan 4.420 nan 0.000 0.263 46 P C -0.856 176.001 177.300 -0.740 0.000 1.175 46 P CA 0.894 63.182 63.100 -1.353 0.000 0.761 46 P CB 0.310 30.935 31.700 -1.790 0.000 0.794 47 K N 0.237 120.285 120.400 -0.587 0.000 3.160 47 K HA -0.137 4.214 4.320 0.052 0.000 0.280 47 K C 0.471 176.957 176.600 -0.189 0.000 1.154 47 K CA 0.811 56.903 56.287 -0.325 0.000 0.822 47 K CB -2.799 29.548 32.500 -0.256 0.000 1.239 47 K HN 0.406 nan 8.250 nan 0.000 0.489 48 S N -0.669 114.950 115.700 -0.136 0.000 2.575 48 S HA 0.285 4.787 4.470 0.052 0.000 0.215 48 S C 1.258 175.871 174.600 0.022 0.000 0.966 48 S CA 0.493 58.654 58.200 -0.065 0.000 0.911 48 S CB 0.810 63.998 63.200 -0.021 0.000 0.780 48 S HN 0.739 nan 8.310 nan 0.000 0.514 49 G N 1.135 109.979 108.800 0.073 0.000 2.145 49 G HA2 -0.220 3.771 3.960 0.052 0.000 0.145 49 G HA3 -0.220 3.771 3.960 0.052 0.000 0.145 49 G C 0.645 175.686 174.900 0.235 0.000 1.017 49 G CA 0.201 45.496 45.100 0.324 0.000 0.682 49 G HN 0.367 nan 8.290 nan 0.000 0.504 50 T N 0.835 115.451 114.554 0.104 0.000 2.653 50 T HA -0.206 4.175 4.350 0.052 0.000 0.268 50 T C 2.522 177.301 174.700 0.132 0.000 1.035 50 T CA 2.461 64.593 62.100 0.054 0.000 1.154 50 T CB -0.498 68.378 68.868 0.014 0.000 0.862 50 T HN 0.473 nan 8.240 nan 0.000 0.441 51 T N 0.457 115.156 114.554 0.240 0.000 2.788 51 T HA -0.111 4.270 4.350 0.052 0.000 0.268 51 T C 1.447 176.336 174.700 0.315 0.000 1.044 51 T CA 1.010 63.292 62.100 0.304 0.000 1.139 51 T CB -0.310 68.850 68.868 0.486 0.000 0.867 51 T HN 0.455 nan 8.240 nan 0.000 0.454 52 W N 1.679 123.048 121.300 0.114 0.000 2.353 52 W HA -0.060 4.631 4.660 0.051 0.000 0.319 52 W C 2.397 178.942 176.519 0.042 0.000 1.207 52 W CA 0.165 57.558 57.345 0.080 0.000 1.291 52 W CB -1.161 28.354 29.460 0.090 0.000 1.159 52 W HN 0.074 nan 8.180 nan 0.000 0.478 53 V N 0.738 120.741 119.914 0.149 0.000 2.490 53 V HA -0.239 3.912 4.120 0.052 0.000 0.250 53 V C 2.373 178.484 176.094 0.028 0.000 1.061 53 V CA 2.665 64.942 62.300 -0.039 0.000 1.064 53 V CB -0.749 30.998 31.823 -0.128 0.000 0.670 53 V HN 0.149 nan 8.190 nan 0.000 0.461 54 S N -0.099 115.640 115.700 0.065 0.000 2.368 54 S HA -0.229 4.272 4.470 0.052 0.000 0.225 54 S C 1.881 176.542 174.600 0.101 0.000 1.030 54 S CA 1.861 60.092 58.200 0.052 0.000 0.999 54 S CB -0.323 62.905 63.200 0.046 0.000 0.844 54 S HN 0.764 nan 8.310 nan 0.000 0.459 55 E N 1.266 121.552 120.200 0.143 0.000 2.106 55 E HA -0.008 4.373 4.350 0.052 0.000 0.192 55 E C 1.781 178.505 176.600 0.207 0.000 0.984 55 E CA 0.847 57.352 56.400 0.174 0.000 0.806 55 E CB -0.318 29.479 29.700 0.162 0.000 0.750 55 E HN 0.529 nan 8.360 nan 0.000 0.458 56 I N -0.522 120.149 120.570 0.168 0.000 2.179 56 I HA -0.255 3.947 4.170 0.052 0.000 0.242 56 I C 2.168 178.348 176.117 0.105 0.000 1.088 56 I CA 0.810 62.184 61.300 0.124 0.000 1.357 56 I CB -0.299 37.721 38.000 0.034 0.000 1.051 56 I HN 0.033 nan 8.210 nan 0.000 0.409 57 V N 0.044 120.004 119.914 0.076 0.000 2.343 57 V HA -0.324 3.827 4.120 0.052 0.000 0.247 57 V C 2.298 178.407 176.094 0.025 0.000 1.051 57 V CA 1.911 64.241 62.300 0.050 0.000 1.036 57 V CB -0.737 31.070 31.823 -0.026 0.000 0.654 57 V HN 0.362 nan 8.190 nan 0.000 0.451 58 Y N -0.627 119.632 120.300 -0.068 0.000 2.181 58 Y HA -0.246 4.335 4.550 0.052 0.000 0.288 58 Y C 2.597 178.523 175.900 0.043 0.000 1.146 58 Y CA 1.762 59.823 58.100 -0.064 0.000 1.164 58 Y CB -0.081 38.354 38.460 -0.041 0.000 0.982 58 Y HN 0.102 nan 8.280 nan 0.000 0.515 59 M N -0.563 119.150 119.600 0.189 0.000 2.117 59 M HA -0.225 4.287 4.480 0.052 0.000 0.262 59 M C 2.213 178.552 176.300 0.065 0.000 1.065 59 M CA 1.600 56.966 55.300 0.110 0.000 1.114 59 M CB -0.968 31.698 32.600 0.110 0.000 1.361 59 M HN 0.351 nan 8.290 nan 0.000 0.408 60 I N -1.425 119.204 120.570 0.098 0.000 2.286 60 I HA -0.338 3.864 4.170 0.052 0.000 0.248 60 I C 2.175 178.358 176.117 0.110 0.000 1.115 60 I CA 1.465 62.823 61.300 0.097 0.000 1.392 60 I CB -0.530 37.549 38.000 0.131 0.000 1.065 60 I HN 0.221 nan 8.210 nan 0.000 0.418 61 Y N 0.811 121.035 120.300 -0.127 0.000 2.293 61 Y HA -0.114 4.467 4.550 0.052 0.000 0.291 61 Y C 1.994 177.779 175.900 -0.191 0.000 1.137 61 Y CA 0.564 58.553 58.100 -0.184 0.000 1.202 61 Y CB 0.175 38.452 38.460 -0.304 0.000 0.990 61 Y HN -0.034 nan 8.280 nan 0.000 0.537 62 K N 0.526 120.904 120.400 -0.037 0.000 2.469 62 K HA 0.096 4.448 4.320 0.052 0.000 0.201 62 K C 0.785 177.365 176.600 -0.034 0.000 1.028 62 K CA 0.938 57.191 56.287 -0.056 0.000 1.170 62 K CB -0.395 32.074 32.500 -0.052 0.000 0.874 62 K HN 0.360 nan 8.250 nan 0.000 0.507 63 E N 0.279 120.461 120.200 -0.030 0.000 2.586 63 E HA -0.201 4.180 4.350 0.052 0.000 0.259 63 E C 0.744 177.330 176.600 -0.023 0.000 1.107 63 E CA 1.448 57.831 56.400 -0.029 0.000 0.754 63 E CB -2.820 26.859 29.700 -0.034 0.000 1.335 63 E HN 0.580 nan 8.360 nan 0.000 0.411 64 G N -0.626 108.162 108.800 -0.020 0.000 2.147 64 G HA2 -0.211 3.780 3.960 0.052 0.000 0.244 64 G HA3 -0.211 3.780 3.960 0.052 0.000 0.244 64 G C 0.058 174.922 174.900 -0.060 0.000 1.005 64 G CA 0.724 45.802 45.100 -0.037 0.000 0.713 64 G HN 1.209 nan 8.290 nan 0.000 0.515 65 D N 0.674 121.046 120.400 -0.048 0.000 2.422 65 D HA 0.386 5.058 4.640 0.052 0.000 0.227 65 D C 1.779 178.031 176.300 -0.080 0.000 1.190 65 D CA -0.062 53.909 54.000 -0.049 0.000 0.905 65 D CB 0.928 41.715 40.800 -0.022 0.000 1.034 65 D HN 0.035 nan 8.370 nan 0.000 0.507 66 V N 3.792 123.612 119.914 -0.157 0.000 2.380 66 V HA -0.258 3.894 4.120 0.052 0.000 0.251 66 V C 2.327 178.355 176.094 -0.109 0.000 1.063 66 V CA 1.625 63.764 62.300 -0.268 0.000 1.055 66 V CB -0.379 31.264 31.823 -0.300 0.000 0.657 66 V HN 0.473 nan 8.190 nan 0.000 0.455 67 E N 0.521 120.690 120.200 -0.051 0.000 2.077 67 E HA -0.186 4.195 4.350 0.052 0.000 0.193 67 E C 2.186 178.788 176.600 0.004 0.000 0.989 67 E CA 1.342 57.732 56.400 -0.017 0.000 0.800 67 E CB -0.218 29.476 29.700 -0.010 0.000 0.746 67 E HN 0.538 nan 8.360 nan 0.000 0.452 68 K N -0.915 119.497 120.400 0.021 0.000 2.362 68 K HA -0.033 4.318 4.320 0.052 0.000 0.200 68 K C 1.764 178.454 176.600 0.151 0.000 1.046 68 K CA 0.899 57.228 56.287 0.070 0.000 0.952 68 K CB -0.021 32.518 32.500 0.065 0.000 0.753 68 K HN 0.230 nan 8.250 nan 0.000 0.466 69 C N 0.745 120.115 119.300 0.117 0.000 2.618 69 C HA 0.100 4.591 4.460 0.052 0.000 0.264 69 C C 1.622 176.591 174.990 -0.035 0.000 1.334 69 C CA 0.161 59.248 59.018 0.115 0.000 1.731 69 C CB -0.509 27.311 27.740 0.132 0.000 1.852 69 C HN 0.354 nan 8.230 nan 0.000 0.566 70 K N 0.490 120.879 120.400 -0.019 0.000 2.355 70 K HA 0.067 4.418 4.320 0.052 0.000 0.198 70 K C 1.364 177.924 176.600 -0.067 0.000 1.039 70 K CA -0.015 56.243 56.287 -0.049 0.000 1.075 70 K CB 0.076 32.566 32.500 -0.017 0.000 0.870 70 K HN 0.480 nan 8.250 nan 0.000 0.540 71 E N 1.152 121.326 120.200 -0.043 0.000 2.284 71 E HA -0.184 4.197 4.350 0.052 0.000 0.200 71 E C 0.177 176.727 176.600 -0.083 0.000 1.008 71 E CA 1.137 57.513 56.400 -0.041 0.000 0.829 71 E CB 0.086 29.784 29.700 -0.004 0.000 0.744 71 E HN 0.165 nan 8.360 nan 0.000 0.491 72 D N -1.849 118.467 120.400 -0.140 0.000 2.694 72 D HA 0.059 4.731 4.640 0.052 0.000 0.260 72 D C -1.079 175.036 176.300 -0.310 0.000 1.250 72 D CA -0.513 53.365 54.000 -0.205 0.000 0.763 72 D CB 1.558 42.245 40.800 -0.189 0.000 1.311 72 D HN -0.137 nan 8.370 nan 0.000 0.420 73 V N 0.795 120.446 119.914 -0.438 0.000 2.999 73 V HA 0.199 4.350 4.120 0.052 0.000 0.307 73 V C 2.087 177.788 176.094 -0.654 0.000 1.084 73 V CA -0.267 61.660 62.300 -0.623 0.000 1.155 73 V CB 0.447 31.644 31.823 -1.043 0.000 0.975 73 V HN 0.732 nan 8.190 nan 0.000 0.490 74 I N 2.610 122.852 120.570 -0.547 0.000 2.335 74 I HA -0.177 4.025 4.170 0.052 0.000 0.251 74 I C 1.999 177.944 176.117 -0.287 0.000 1.129 74 I CA 1.973 63.035 61.300 -0.396 0.000 1.402 74 I CB -0.035 37.820 38.000 -0.242 0.000 1.069 74 I HN 0.922 nan 8.210 nan 0.000 0.424 75 F N -0.455 119.325 119.950 -0.282 0.000 2.802 75 F HA 0.088 4.646 4.527 0.052 0.000 0.300 75 F C 1.655 177.409 175.800 -0.076 0.000 1.168 75 F CA 0.238 58.162 58.000 -0.126 0.000 1.433 75 F CB -0.914 38.045 39.000 -0.068 0.000 1.115 75 F HN 0.014 nan 8.300 nan 0.000 0.582 76 N N 0.813 119.323 118.700 -0.315 0.000 2.454 76 N HA 0.088 4.859 4.740 0.052 0.000 0.177 76 N C 1.724 177.156 175.510 -0.130 0.000 1.049 76 N CA 0.416 53.357 53.050 -0.183 0.000 0.887 76 N CB -0.140 38.177 38.487 -0.284 0.000 1.095 76 N HN 0.296 nan 8.380 nan 0.000 0.446 77 R N 0.197 120.567 120.500 -0.217 0.000 2.115 77 R HA 0.183 4.555 4.340 0.052 0.000 0.226 77 R C 0.158 176.435 176.300 -0.039 0.000 1.100 77 R CA 0.813 56.806 56.100 -0.178 0.000 0.980 77 R CB 0.279 30.247 30.300 -0.554 0.000 0.875 77 R HN 0.132 nan 8.270 nan 0.000 0.445 78 I N 1.705 122.239 120.570 -0.060 0.000 2.623 78 I HA 0.245 4.446 4.170 0.052 0.000 0.275 78 I C -2.498 173.643 176.117 0.039 0.000 1.108 78 I CA -2.395 58.909 61.300 0.006 0.000 1.120 78 I CB 1.852 39.842 38.000 -0.016 0.000 1.249 78 I HN -0.289 nan 8.210 nan 0.000 0.500 79 P HA -0.107 nan 4.420 nan 0.000 0.264 79 P C -0.495 176.878 177.300 0.122 0.000 1.183 79 P CA 0.086 63.239 63.100 0.088 0.000 0.763 79 P CB 0.297 32.029 31.700 0.053 0.000 0.807 80 F N 5.523 125.446 119.950 -0.045 0.000 2.423 80 F HA 0.130 4.692 4.527 0.059 0.000 0.356 80 F C 1.004 176.707 175.800 -0.161 0.000 1.170 80 F CA -1.301 56.644 58.000 -0.093 0.000 1.163 80 F CB -0.759 38.215 39.000 -0.043 0.000 1.318 80 F HN 0.154 nan 8.300 nan 0.000 0.569 81 L N 4.842 126.118 121.223 0.089 0.000 2.017 81 L HA -0.283 4.088 4.340 0.052 0.000 0.234 81 L C 2.409 179.085 176.870 -0.323 0.000 1.097 81 L CA 2.639 57.374 54.840 -0.175 0.000 0.816 81 L CB -0.660 41.306 42.059 -0.154 0.000 0.914 81 L HN 0.677 nan 8.230 nan 0.000 0.444 82 E N -0.779 119.213 120.200 -0.347 0.000 2.502 82 E HA -0.060 4.322 4.350 0.052 0.000 0.194 82 E C 0.869 176.817 176.600 -1.087 0.000 1.062 82 E CA 0.319 56.431 56.400 -0.479 0.000 0.867 82 E CB -1.299 28.373 29.700 -0.046 0.000 0.888 82 E HN 0.479 nan 8.360 nan 0.000 0.510 83 C N 2.200 120.673 119.300 -1.378 0.000 2.648 83 C HA 0.420 4.912 4.460 0.052 0.000 0.415 83 C C 0.194 174.685 174.990 -0.832 0.000 1.366 83 C CA -0.169 57.896 59.018 -1.589 0.000 1.756 83 C CB -0.970 26.137 27.740 -1.054 0.000 2.549 83 C HN 0.420 nan 8.230 nan 0.000 0.597 84 R N 3.524 123.632 120.500 -0.654 0.000 2.594 84 R HA 0.503 4.875 4.340 0.052 0.000 0.265 84 R C -1.468 174.885 176.300 0.087 0.000 1.070 84 R CA -0.363 55.630 56.100 -0.178 0.000 0.909 84 R CB 0.723 30.961 30.300 -0.103 0.000 1.243 84 R HN 0.753 nan 8.270 nan 0.000 0.455 85 K N 3.286 123.711 120.400 0.041 0.000 2.896 85 K HA 0.218 4.569 4.320 0.052 0.000 0.228 85 K C -0.536 176.083 176.600 0.033 0.000 1.151 85 K CA -0.435 55.903 56.287 0.086 0.000 1.035 85 K CB 0.226 32.766 32.500 0.067 0.000 1.263 85 K HN 0.756 nan 8.250 nan 0.000 0.574 86 E N 0.424 120.655 120.200 0.052 0.000 3.287 86 E HA -0.329 4.052 4.350 0.052 0.000 0.405 86 E C -0.125 176.400 176.600 -0.126 0.000 1.541 86 E CA 1.591 57.985 56.400 -0.010 0.000 1.405 86 E CB -0.734 29.000 29.700 0.056 0.000 1.576 86 E HN 0.711 nan 8.360 nan 0.000 0.474 87 N N 0.540 119.201 118.700 -0.065 0.000 2.177 87 N HA 0.133 4.904 4.740 0.052 0.000 0.218 87 N C 1.402 176.887 175.510 -0.040 0.000 1.182 87 N CA 0.069 53.077 53.050 -0.071 0.000 0.882 87 N CB 0.338 38.795 38.487 -0.051 0.000 1.052 87 N HN 0.057 nan 8.380 nan 0.000 0.519 88 L N -0.122 121.086 121.223 -0.026 0.000 2.162 88 L HA 0.210 4.581 4.340 0.052 0.000 0.205 88 L C 0.428 177.291 176.870 -0.011 0.000 1.086 88 L CA 1.263 56.097 54.840 -0.011 0.000 0.778 88 L CB -0.029 42.029 42.059 -0.002 0.000 0.928 88 L HN 0.067 nan 8.230 nan 0.000 0.446 89 M N -1.032 118.552 119.600 -0.026 0.000 2.378 89 M HA 0.302 4.814 4.480 0.052 0.000 0.289 89 M C -1.296 174.957 176.300 -0.078 0.000 1.136 89 M CA -0.373 54.907 55.300 -0.033 0.000 0.917 89 M CB 1.768 34.353 32.600 -0.026 0.000 1.669 89 M HN 0.040 nan 8.290 nan 0.000 0.461 90 N N 0.258 118.909 118.700 -0.082 0.000 2.747 90 N HA 0.375 5.147 4.740 0.052 0.000 0.262 90 N C 0.722 176.171 175.510 -0.103 0.000 1.261 90 N CA -0.077 52.901 53.050 -0.120 0.000 0.809 90 N CB 1.282 39.703 38.487 -0.111 0.000 1.450 90 N HN 0.852 nan 8.380 nan 0.000 0.560 91 G N 0.773 109.476 108.800 -0.162 0.000 2.418 91 G HA2 -0.182 3.809 3.960 0.052 0.000 0.217 91 G HA3 -0.182 3.809 3.960 0.052 0.000 0.217 91 G C 1.288 176.121 174.900 -0.110 0.000 1.158 91 G CA 0.953 45.975 45.100 -0.130 0.000 0.771 91 G HN 0.387 nan 8.290 nan 0.000 0.545 92 V N 0.841 120.675 119.914 -0.133 0.000 2.295 92 V HA -0.189 3.962 4.120 0.052 0.000 0.246 92 V C 2.689 178.832 176.094 0.082 0.000 1.049 92 V CA 2.355 64.637 62.300 -0.030 0.000 1.024 92 V CB -0.429 31.405 31.823 0.018 0.000 0.648 92 V HN 0.458 nan 8.190 nan 0.000 0.447 93 K N -0.360 120.049 120.400 0.015 0.000 2.063 93 K HA -0.253 4.099 4.320 0.052 0.000 0.208 93 K C 2.257 178.879 176.600 0.038 0.000 1.048 93 K CA 1.799 58.099 56.287 0.021 0.000 0.928 93 K CB -0.149 32.341 32.500 -0.018 0.000 0.713 93 K HN 0.531 nan 8.250 nan 0.000 0.442 94 Q N 0.270 120.086 119.800 0.027 0.000 2.084 94 Q HA -0.149 4.222 4.340 0.052 0.000 0.202 94 Q C 2.209 178.251 176.000 0.070 0.000 0.978 94 Q CA 1.538 57.364 55.803 0.039 0.000 0.844 94 Q CB -0.045 28.714 28.738 0.035 0.000 0.898 94 Q HN 0.352 nan 8.270 nan 0.000 0.426 95 L N 0.435 121.720 121.223 0.102 0.000 2.072 95 L HA -0.179 4.193 4.340 0.052 0.000 0.205 95 L C 1.848 178.838 176.870 0.200 0.000 1.079 95 L CA 0.770 55.719 54.840 0.182 0.000 0.752 95 L CB -0.345 41.865 42.059 0.253 0.000 0.906 95 L HN 0.160 nan 8.230 nan 0.000 0.436 96 D N 0.613 121.129 120.400 0.192 0.000 2.123 96 D HA -0.204 4.467 4.640 0.052 0.000 0.196 96 D C 2.262 178.591 176.300 0.049 0.000 0.992 96 D CA 1.775 55.831 54.000 0.093 0.000 0.833 96 D CB 0.037 40.873 40.800 0.061 0.000 0.954 96 D HN 0.464 nan 8.370 nan 0.000 0.455 97 E N 0.448 120.678 120.200 0.049 0.000 2.427 97 E HA 0.035 4.417 4.350 0.052 0.000 0.196 97 E C 1.196 177.818 176.600 0.037 0.000 1.028 97 E CA 0.092 56.511 56.400 0.031 0.000 0.864 97 E CB -0.515 29.200 29.700 0.024 0.000 0.813 97 E HN 0.233 nan 8.360 nan 0.000 0.514 98 M N 2.312 121.945 119.600 0.056 0.000 2.219 98 M HA 0.090 4.602 4.480 0.052 0.000 0.353 98 M C -0.003 176.327 176.300 0.049 0.000 1.304 98 M CA 0.052 55.388 55.300 0.059 0.000 1.115 98 M CB 0.615 33.266 32.600 0.084 0.000 1.664 98 M HN 0.445 nan 8.290 nan 0.000 0.459 99 N N 2.624 121.349 118.700 0.042 0.000 2.918 99 N HA 0.195 4.967 4.740 0.052 0.000 0.247 99 N C -0.630 174.905 175.510 0.041 0.000 1.117 99 N CA -0.580 52.489 53.050 0.032 0.000 1.005 99 N CB 0.384 38.884 38.487 0.021 0.000 1.297 99 N HN 0.501 nan 8.380 nan 0.000 0.513 100 S N 2.045 117.776 115.700 0.051 0.000 2.657 100 S HA -0.119 4.383 4.470 0.052 0.000 0.277 100 S C -1.711 172.926 174.600 0.061 0.000 1.379 100 S CA -0.150 58.090 58.200 0.067 0.000 1.049 100 S CB -0.326 62.909 63.200 0.058 0.000 0.762 100 S HN 0.602 nan 8.310 nan 0.000 0.463 101 P HA 0.215 nan 4.420 nan 0.000 0.276 101 P C -0.806 176.607 177.300 0.189 0.000 1.243 101 P CA -0.080 63.106 63.100 0.144 0.000 0.768 101 P CB 0.398 32.191 31.700 0.154 0.000 0.856 102 R N 3.155 123.752 120.500 0.163 0.000 2.357 102 R HA 0.532 4.904 4.340 0.052 0.000 0.296 102 R C 0.160 176.524 176.300 0.107 0.000 1.052 102 R CA -0.696 55.488 56.100 0.140 0.000 0.988 102 R CB 0.820 31.219 30.300 0.165 0.000 1.025 102 R HN 0.494 nan 8.270 nan 0.000 0.469 103 I N 2.963 123.550 120.570 0.029 0.000 2.362 103 I HA 0.242 4.444 4.170 0.052 0.000 0.289 103 I C -0.460 175.656 176.117 -0.002 0.000 0.994 103 I CA -0.945 60.326 61.300 -0.048 0.000 1.158 103 I CB 1.885 39.785 38.000 -0.166 0.000 1.315 103 I HN 0.221 nan 8.210 nan 0.000 0.451 104 V N 6.680 126.582 119.914 -0.020 0.000 2.417 104 V HA 0.334 4.486 4.120 0.052 0.000 0.291 104 V C 0.071 176.097 176.094 -0.114 0.000 1.024 104 V CA -0.793 61.478 62.300 -0.048 0.000 0.861 104 V CB 1.645 33.432 31.823 -0.060 0.000 0.985 104 V HN 0.650 nan 8.190 nan 0.000 0.436 105 K N 2.983 123.329 120.400 -0.091 0.000 2.156 105 K HA 0.706 5.057 4.320 0.052 0.000 0.271 105 K C -0.634 175.888 176.600 -0.129 0.000 0.995 105 K CA -0.130 56.055 56.287 -0.170 0.000 0.890 105 K CB 1.680 34.040 32.500 -0.233 0.000 1.073 105 K HN 0.786 nan 8.250 nan 0.000 0.454 106 T N 1.646 116.061 114.554 -0.232 0.000 2.840 106 T HA 0.284 4.665 4.350 0.052 0.000 0.317 106 T C -0.874 173.702 174.700 -0.207 0.000 1.401 106 T CA -0.644 61.412 62.100 -0.072 0.000 1.028 106 T CB 0.919 69.801 68.868 0.022 0.000 1.317 106 T HN 0.739 nan 8.240 nan 0.000 0.495 107 H N 2.495 121.607 119.070 0.071 0.000 2.674 107 H HA 0.398 4.985 4.556 0.052 0.000 0.274 107 H C 0.290 175.712 175.328 0.156 0.000 1.121 107 H CA -0.111 55.772 56.048 -0.276 0.000 1.132 107 H CB 0.214 29.218 29.762 -1.262 0.000 1.606 107 H HN 0.333 nan 8.280 nan 0.000 0.558 108 L N 3.687 125.250 121.223 0.566 0.000 2.426 108 L HA 0.149 4.521 4.340 0.052 0.000 0.271 108 L C -1.799 175.491 176.870 0.700 0.000 1.169 108 L CA -1.579 53.700 54.840 0.731 0.000 0.836 108 L CB 0.429 42.865 42.059 0.629 0.000 1.112 108 L HN -0.039 nan 8.230 nan 0.000 0.465 109 P HA 0.163 nan 4.420 nan 0.000 0.274 109 P C -2.327 174.962 177.300 -0.018 0.000 1.237 109 P CA -1.710 61.395 63.100 0.008 0.000 0.793 109 P CB 0.306 32.021 31.700 0.026 0.000 0.977 110 P HA -0.212 nan 4.420 nan 0.000 0.216 110 P C 1.188 178.458 177.300 -0.049 0.000 1.154 110 P CA 1.766 64.495 63.100 -0.618 0.000 0.865 110 P CB -0.131 30.918 31.700 -1.086 0.000 0.789 111 E N -1.251 118.887 120.200 -0.104 0.000 2.204 111 E HA -0.117 4.264 4.350 0.052 0.000 0.195 111 E C 1.447 178.116 176.600 0.115 0.000 0.990 111 E CA 0.913 57.300 56.400 -0.021 0.000 0.821 111 E CB -0.749 28.917 29.700 -0.056 0.000 0.750 111 E HN 0.207 nan 8.360 nan 0.000 0.477 112 L N -0.273 121.092 121.223 0.236 0.000 2.585 112 L HA 0.191 4.562 4.340 0.052 0.000 0.226 112 L C 0.232 177.393 176.870 0.486 0.000 1.113 112 L CA -0.084 54.998 54.840 0.402 0.000 0.876 112 L CB -0.118 42.256 42.059 0.526 0.000 1.072 112 L HN 0.136 nan 8.230 nan 0.000 0.468 113 L N 1.749 123.242 121.223 0.449 0.000 2.499 113 L HA 0.201 4.573 4.340 0.052 0.000 0.273 113 L C -1.971 175.151 176.870 0.420 0.000 1.195 113 L CA -1.186 53.894 54.840 0.399 0.000 0.882 113 L CB -0.045 42.196 42.059 0.304 0.000 1.133 113 L HN -0.078 nan 8.230 nan 0.000 0.483 114 P HA -0.035 nan 4.420 nan 0.000 0.260 114 P C 0.133 177.634 177.300 0.336 0.000 1.172 114 P CA 0.600 63.915 63.100 0.359 0.000 0.760 114 P CB 0.662 32.580 31.700 0.363 0.000 0.773 115 A N 3.651 126.652 122.820 0.301 0.000 1.958 115 A HA -0.271 4.080 4.320 0.052 0.000 0.221 115 A C 2.461 180.178 177.584 0.222 0.000 1.178 115 A CA 2.444 54.679 52.037 0.331 0.000 0.642 115 A CB -1.499 17.630 19.000 0.215 0.000 0.816 115 A HN 0.529 nan 8.150 nan 0.000 0.453 116 S N -1.397 114.336 115.700 0.055 0.000 2.387 116 S HA -0.177 4.324 4.470 0.052 0.000 0.230 116 S C 1.660 176.196 174.600 -0.106 0.000 1.035 116 S CA 1.679 59.825 58.200 -0.090 0.000 1.014 116 S CB -0.587 62.450 63.200 -0.271 0.000 0.836 116 S HN 0.554 nan 8.310 nan 0.000 0.466 117 F N -0.174 119.767 119.950 -0.014 0.000 2.171 117 F HA -0.046 4.512 4.527 0.052 0.000 0.300 117 F C 2.000 177.726 175.800 -0.125 0.000 1.090 117 F CA 1.134 59.055 58.000 -0.131 0.000 1.293 117 F CB -0.467 38.343 39.000 -0.315 0.000 1.013 117 F HN 0.311 nan 8.300 nan 0.000 0.486 118 W N 0.306 121.773 121.300 0.278 0.000 2.407 118 W HA -0.098 4.592 4.660 0.049 0.000 0.305 118 W C 2.366 178.952 176.519 0.112 0.000 1.196 118 W CA 0.280 57.730 57.345 0.174 0.000 1.311 118 W CB -0.385 29.150 29.460 0.125 0.000 1.135 118 W HN -0.220 nan 8.180 nan 0.000 0.514 119 E N 0.880 121.262 120.200 0.303 0.000 2.118 119 E HA -0.175 4.206 4.350 0.052 0.000 0.195 119 E C 1.608 178.280 176.600 0.120 0.000 0.992 119 E CA 1.324 57.825 56.400 0.169 0.000 0.804 119 E CB -0.387 29.376 29.700 0.105 0.000 0.741 119 E HN 0.375 nan 8.360 nan 0.000 0.458 120 K N 0.501 120.961 120.400 0.100 0.000 2.444 120 K HA -0.032 4.319 4.320 0.052 0.000 0.193 120 K C -0.128 176.534 176.600 0.105 0.000 1.024 120 K CA 0.203 56.532 56.287 0.071 0.000 1.077 120 K CB 0.264 32.779 32.500 0.024 0.000 0.833 120 K HN -0.058 nan 8.250 nan 0.000 0.517 121 D N 0.748 121.244 120.400 0.160 0.000 2.723 121 D HA -0.159 4.513 4.640 0.052 0.000 0.236 121 D C -0.850 175.543 176.300 0.155 0.000 1.138 121 D CA 0.276 54.385 54.000 0.182 0.000 0.676 121 D CB -1.641 39.243 40.800 0.141 0.000 1.069 121 D HN 0.218 nan 8.370 nan 0.000 0.430 122 C N 0.962 120.358 119.300 0.159 0.000 2.657 122 C HA 0.154 4.646 4.460 0.052 0.000 0.420 122 C C 1.267 176.340 174.990 0.139 0.000 1.323 122 C CA -0.447 58.663 59.018 0.153 0.000 1.894 122 C CB 0.298 28.183 27.740 0.241 0.000 2.681 122 C HN 0.237 nan 8.230 nan 0.000 0.613 123 K N 2.007 122.481 120.400 0.123 0.000 2.382 123 K HA 0.468 4.820 4.320 0.052 0.000 0.275 123 K C -0.550 176.170 176.600 0.200 0.000 1.009 123 K CA 0.504 56.896 56.287 0.174 0.000 0.970 123 K CB 0.389 32.913 32.500 0.040 0.000 0.934 123 K HN 0.521 nan 8.250 nan 0.000 0.479 124 I N 3.599 124.335 120.570 0.277 0.000 2.582 124 I HA 0.355 4.556 4.170 0.052 0.000 0.292 124 I C -0.578 175.595 176.117 0.095 0.000 1.066 124 I CA -0.768 60.603 61.300 0.119 0.000 1.053 124 I CB 1.877 39.921 38.000 0.073 0.000 1.241 124 I HN 0.398 nan 8.210 nan 0.000 0.421 125 I N 5.466 126.013 120.570 -0.038 0.000 2.389 125 I HA 0.296 4.497 4.170 0.052 0.000 0.288 125 I C -1.298 174.675 176.117 -0.241 0.000 0.999 125 I CA -0.731 60.477 61.300 -0.152 0.000 1.129 125 I CB 1.611 39.541 38.000 -0.115 0.000 1.288 125 I HN 0.443 nan 8.210 nan 0.000 0.444 126 Y N 7.540 127.574 120.300 -0.442 0.000 2.352 126 Y HA 0.621 5.202 4.550 0.051 0.000 0.339 126 Y C -1.343 174.182 175.900 -0.625 0.000 0.992 126 Y CA -0.950 56.775 58.100 -0.625 0.000 1.100 126 Y CB 1.559 39.585 38.460 -0.724 0.000 1.192 126 Y HN 0.452 nan 8.280 nan 0.000 0.458 127 L N 6.985 127.550 121.223 -1.097 0.000 2.313 127 L HA 0.605 4.976 4.340 0.052 0.000 0.283 127 L C -1.253 175.052 176.870 -0.942 0.000 1.013 127 L CA -0.473 53.884 54.840 -0.806 0.000 0.816 127 L CB 1.076 42.883 42.059 -0.421 0.000 1.236 127 L HN 0.862 nan 8.230 nan 0.000 0.419 128 C N 5.677 124.581 119.300 -0.660 0.000 2.454 128 C HA 0.840 5.331 4.460 0.052 0.000 0.336 128 C C -0.262 174.871 174.990 0.237 0.000 1.189 128 C CA -0.558 58.323 59.018 -0.230 0.000 1.877 128 C CB 1.381 28.930 27.740 -0.319 0.000 2.348 128 C HN 1.011 nan 8.230 nan 0.000 0.508 129 R N 2.535 123.353 120.500 0.530 0.000 2.740 129 R HA 0.402 4.774 4.340 0.052 0.000 0.273 129 R C -0.872 175.746 176.300 0.531 0.000 0.998 129 R CA -0.404 55.995 56.100 0.498 0.000 0.900 129 R CB 1.185 31.565 30.300 0.133 0.000 1.223 129 R HN 0.957 nan 8.270 nan 0.000 0.466 130 N N 1.960 120.857 118.700 0.328 0.000 2.458 130 N HA 0.019 4.791 4.740 0.052 0.000 0.258 130 N C 0.814 176.064 175.510 -0.434 0.000 1.219 130 N CA 0.603 53.575 53.050 -0.131 0.000 0.902 130 N CB 1.466 39.907 38.487 -0.076 0.000 1.076 130 N HN 0.674 nan 8.380 nan 0.000 0.455 131 A N 3.179 125.432 122.820 -0.945 0.000 1.927 131 A HA -0.273 4.079 4.320 0.052 0.000 0.220 131 A C 1.953 179.061 177.584 -0.793 0.000 1.185 131 A CA 1.597 52.875 52.037 -1.266 0.000 0.639 131 A CB -0.673 17.475 19.000 -1.420 0.000 0.820 131 A HN 0.849 nan 8.150 nan 0.000 0.451 132 K N -0.800 119.096 120.400 -0.840 0.000 2.057 132 K HA -0.139 4.213 4.320 0.052 0.000 0.207 132 K C 1.532 177.947 176.600 -0.309 0.000 1.049 132 K CA 1.414 57.176 56.287 -0.875 0.000 0.931 132 K CB -0.255 31.312 32.500 -1.555 0.000 0.714 132 K HN 0.406 nan 8.250 nan 0.000 0.440 133 D N 0.480 120.751 120.400 -0.215 0.000 2.178 133 D HA -0.104 4.567 4.640 0.052 0.000 0.202 133 D C 1.944 178.194 176.300 -0.083 0.000 0.974 133 D CA 0.721 54.696 54.000 -0.042 0.000 0.841 133 D CB -0.107 40.676 40.800 -0.028 0.000 0.953 133 D HN -0.083 nan 8.370 nan 0.000 0.478 134 V N 1.412 121.232 119.914 -0.157 0.000 2.295 134 V HA -0.237 3.915 4.120 0.052 0.000 0.246 134 V C 2.540 178.662 176.094 0.045 0.000 1.049 134 V CA 1.778 64.047 62.300 -0.051 0.000 1.024 134 V CB -0.737 31.074 31.823 -0.019 0.000 0.648 134 V HN 0.176 nan 8.190 nan 0.000 0.447 135 A N -0.257 122.421 122.820 -0.237 0.000 1.908 135 A HA -0.179 4.172 4.320 0.052 0.000 0.218 135 A C 2.393 180.164 177.584 0.313 0.000 1.181 135 A CA 2.219 54.127 52.037 -0.214 0.000 0.627 135 A CB -0.706 17.868 19.000 -0.710 0.000 0.818 135 A HN 0.343 nan 8.150 nan 0.000 0.445 136 V N -0.707 119.360 119.914 0.254 0.000 2.261 136 V HA -0.218 3.934 4.120 0.052 0.000 0.246 136 V C 2.784 179.038 176.094 0.266 0.000 1.047 136 V CA 2.371 64.766 62.300 0.157 0.000 1.015 136 V CB -0.886 30.861 31.823 -0.127 0.000 0.642 136 V HN 0.630 nan 8.190 nan 0.000 0.446 137 S N -1.185 114.641 115.700 0.210 0.000 2.382 137 S HA -0.165 4.337 4.470 0.052 0.000 0.228 137 S C 1.912 176.746 174.600 0.391 0.000 1.027 137 S CA 1.551 59.888 58.200 0.229 0.000 0.991 137 S CB -0.417 62.802 63.200 0.032 0.000 0.823 137 S HN 0.592 nan 8.310 nan 0.000 0.469 138 F N 0.052 120.160 119.950 0.264 0.000 2.186 138 F HA -0.108 4.450 4.527 0.051 0.000 0.299 138 F C 2.099 178.035 175.800 0.225 0.000 1.090 138 F CA 1.108 59.338 58.000 0.382 0.000 1.307 138 F CB -0.232 39.128 39.000 0.599 0.000 1.019 138 F HN 0.364 nan 8.300 nan 0.000 0.489 139 Y N 0.023 120.287 120.300 -0.059 0.000 2.128 139 Y HA -0.362 4.219 4.550 0.052 0.000 0.284 139 Y C 2.038 177.709 175.900 -0.382 0.000 1.154 139 Y CA 2.094 59.711 58.100 -0.804 0.000 1.149 139 Y CB -0.807 37.345 38.460 -0.513 0.000 0.976 139 Y HN 0.053 nan 8.280 nan 0.000 0.505 140 Y N -1.524 118.782 120.300 0.010 0.000 2.224 140 Y HA -0.261 4.320 4.550 0.052 0.000 0.289 140 Y C 2.283 178.207 175.900 0.039 0.000 1.146 140 Y CA 1.686 59.767 58.100 -0.031 0.000 1.182 140 Y CB -0.756 37.734 38.460 0.049 0.000 0.983 140 Y HN 0.245 nan 8.280 nan 0.000 0.524 141 F N -0.552 119.511 119.950 0.188 0.000 2.095 141 F HA -0.278 4.279 4.527 0.051 0.000 0.298 141 F C 1.947 177.685 175.800 -0.103 0.000 1.104 141 F CA 1.335 59.438 58.000 0.171 0.000 1.232 141 F CB -0.753 38.480 39.000 0.388 0.000 0.987 141 F HN -0.026 nan 8.300 nan 0.000 0.475 142 F N 0.317 120.048 119.950 -0.364 0.000 2.126 142 F HA -0.241 4.318 4.527 0.054 0.000 0.299 142 F C 2.219 177.726 175.800 -0.489 0.000 1.096 142 F CA 1.650 59.198 58.000 -0.753 0.000 1.255 142 F CB -0.911 37.728 39.000 -0.602 0.000 0.997 142 F HN -0.067 nan 8.300 nan 0.000 0.479 143 L N -0.739 120.338 121.223 -0.244 0.000 2.156 143 L HA -0.178 4.193 4.340 0.052 0.000 0.208 143 L C 2.236 179.029 176.870 -0.128 0.000 1.095 143 L CA 1.306 56.020 54.840 -0.211 0.000 0.770 143 L CB -0.540 41.343 42.059 -0.294 0.000 0.914 143 L HN 0.260 nan 8.230 nan 0.000 0.439 144 M N -2.487 117.041 119.600 -0.120 0.000 2.501 144 M HA 0.200 4.712 4.480 0.052 0.000 0.261 144 M C 0.255 176.464 176.300 -0.152 0.000 1.129 144 M CA 0.611 55.858 55.300 -0.089 0.000 1.126 144 M CB 0.256 32.849 32.600 -0.013 0.000 1.359 144 M HN -0.221 nan 8.290 nan 0.000 0.471 145 V N 2.383 122.136 119.914 -0.267 0.000 2.435 145 V HA 0.725 4.877 4.120 0.052 0.000 0.290 145 V C 0.551 176.614 176.094 -0.052 0.000 1.030 145 V CA -1.200 60.944 62.300 -0.260 0.000 0.881 145 V CB 0.997 32.436 31.823 -0.640 0.000 0.983 145 V HN 0.419 nan 8.190 nan 0.000 0.445 146 A N 3.429 126.194 122.820 -0.091 0.000 2.466 146 A HA 0.551 4.902 4.320 0.052 0.000 0.238 146 A C 1.442 178.939 177.584 -0.146 0.000 1.074 146 A CA 0.693 52.679 52.037 -0.085 0.000 0.774 146 A CB -0.196 18.752 19.000 -0.087 0.000 1.015 146 A HN 2.218 nan 8.150 nan 0.000 0.498 147 G N 0.185 108.886 108.800 -0.165 0.000 2.176 147 G HA2 -0.157 3.835 3.960 0.052 0.000 0.232 147 G HA3 -0.157 3.835 3.960 0.052 0.000 0.232 147 G C -0.010 174.675 174.900 -0.358 0.000 0.986 147 G CA 0.561 45.511 45.100 -0.250 0.000 0.643 147 G HN 1.172 nan 8.290 nan 0.000 0.522 148 H N 1.095 120.047 119.070 -0.196 0.000 2.616 148 H HA 0.622 5.211 4.556 0.054 0.000 0.353 148 H C -2.040 173.093 175.328 -0.325 0.000 1.170 148 H CA -1.224 54.626 56.048 -0.330 0.000 1.212 148 H CB 2.237 31.729 29.762 -0.449 0.000 1.653 148 H HN 0.185 nan 8.280 nan 0.000 0.537 149 P HA 0.058 nan 4.420 nan 0.000 0.280 149 P C -0.727 176.571 177.300 -0.004 0.000 1.272 149 P CA -0.693 62.265 63.100 -0.238 0.000 0.819 149 P CB 1.153 32.527 31.700 -0.543 0.000 1.122 150 N N 1.329 120.047 118.700 0.030 0.000 2.452 150 N HA 0.033 4.804 4.740 0.052 0.000 0.266 150 N C -1.105 174.510 175.510 0.174 0.000 1.209 150 N CA -1.237 51.856 53.050 0.073 0.000 0.929 150 N CB 0.400 38.922 38.487 0.057 0.000 1.063 150 N HN 0.246 nan 8.380 nan 0.000 0.472 151 P HA 0.080 nan 4.420 nan 0.000 0.237 151 P C 0.849 178.313 177.300 0.274 0.000 1.178 151 P CA 0.535 63.767 63.100 0.219 0.000 0.766 151 P CB 0.073 31.654 31.700 -0.198 0.000 0.876 152 G N 1.121 110.036 108.800 0.191 0.000 2.552 152 G HA2 -0.247 3.744 3.960 0.052 0.000 0.265 152 G HA3 -0.247 3.744 3.960 0.052 0.000 0.265 152 G C 0.025 175.070 174.900 0.242 0.000 1.234 152 G CA 0.221 45.429 45.100 0.180 0.000 0.944 152 G HN 0.592 nan 8.290 nan 0.000 0.568 153 S N -0.702 115.101 115.700 0.171 0.000 2.624 153 S HA 0.535 5.036 4.470 0.052 0.000 0.263 153 S C 1.146 175.786 174.600 0.067 0.000 1.287 153 S CA 0.652 58.934 58.200 0.137 0.000 0.990 153 S CB 1.270 64.503 63.200 0.056 0.000 0.950 153 S HN 1.368 nan 8.310 nan 0.000 0.561 154 F N 2.093 121.838 119.950 -0.342 0.000 2.134 154 F HA 0.105 4.663 4.527 0.052 0.000 0.299 154 F C -1.087 174.505 175.800 -0.346 0.000 1.097 154 F CA 1.008 58.595 58.000 -0.689 0.000 1.264 154 F CB -1.104 37.435 39.000 -0.768 0.000 1.001 154 F HN 0.468 nan 8.300 nan 0.000 0.479 155 P HA -0.169 nan 4.420 nan 0.000 0.217 155 P C 1.046 178.195 177.300 -0.251 0.000 1.150 155 P CA 1.890 64.805 63.100 -0.307 0.000 0.832 155 P CB -0.050 31.572 31.700 -0.131 0.000 0.787 156 E N -1.536 118.584 120.200 -0.133 0.000 2.047 156 E HA -0.183 4.198 4.350 0.052 0.000 0.191 156 E C 1.806 178.353 176.600 -0.089 0.000 0.987 156 E CA 0.858 57.213 56.400 -0.074 0.000 0.799 156 E CB -0.669 29.039 29.700 0.013 0.000 0.752 156 E HN 0.173 nan 8.360 nan 0.000 0.449 157 F N 1.291 121.116 119.950 -0.207 0.000 2.126 157 F HA -0.213 4.345 4.527 0.051 0.000 0.299 157 F C 2.043 177.668 175.800 -0.291 0.000 1.096 157 F CA 1.042 58.915 58.000 -0.212 0.000 1.255 157 F CB -0.260 38.656 39.000 -0.141 0.000 0.997 157 F HN -0.197 nan 8.300 nan 0.000 0.479 158 V N 0.329 119.895 119.914 -0.580 0.000 2.490 158 V HA -0.268 3.883 4.120 0.052 0.000 0.250 158 V C 2.314 178.243 176.094 -0.275 0.000 1.061 158 V CA 2.008 63.971 62.300 -0.562 0.000 1.064 158 V CB -0.750 30.616 31.823 -0.762 0.000 0.670 158 V HN 0.352 nan 8.190 nan 0.000 0.461 159 E N 0.831 120.874 120.200 -0.263 0.000 2.072 159 E HA -0.186 4.195 4.350 0.052 0.000 0.191 159 E C 2.190 178.668 176.600 -0.202 0.000 0.985 159 E CA 1.394 57.676 56.400 -0.198 0.000 0.801 159 E CB -0.205 29.396 29.700 -0.165 0.000 0.750 159 E HN 0.444 nan 8.360 nan 0.000 0.452 160 K N -0.382 119.863 120.400 -0.258 0.000 2.097 160 K HA -0.140 4.212 4.320 0.052 0.000 0.206 160 K C 2.184 178.661 176.600 -0.206 0.000 1.049 160 K CA 1.159 57.293 56.287 -0.255 0.000 0.933 160 K CB -0.443 31.868 32.500 -0.314 0.000 0.717 160 K HN 0.237 nan 8.250 nan 0.000 0.442 161 F N 1.859 121.536 119.950 -0.455 0.000 2.102 161 F HA -0.140 4.418 4.527 0.053 0.000 0.298 161 F C 2.298 178.100 175.800 0.003 0.000 1.105 161 F CA 1.377 59.217 58.000 -0.267 0.000 1.239 161 F CB -0.134 38.649 39.000 -0.361 0.000 0.991 161 F HN -0.122 nan 8.300 nan 0.000 0.474 162 M N -0.352 119.327 119.600 0.133 0.000 2.279 162 M HA -0.201 4.310 4.480 0.052 0.000 0.264 162 M C 1.400 177.640 176.300 -0.100 0.000 1.062 162 M CA 1.225 56.472 55.300 -0.087 0.000 1.099 162 M CB -0.320 31.870 32.600 -0.683 0.000 1.394 162 M HN 0.155 nan 8.290 nan 0.000 0.426 163 Q N -0.363 119.384 119.800 -0.090 0.000 2.360 163 Q HA 0.167 4.539 4.340 0.052 0.000 0.202 163 Q C 1.223 177.225 176.000 0.003 0.000 0.915 163 Q CA 0.684 56.462 55.803 -0.042 0.000 0.943 163 Q CB 0.150 28.845 28.738 -0.072 0.000 1.064 163 Q HN 0.691 nan 8.270 nan 0.000 0.511 164 G N 1.561 110.366 108.800 0.007 0.000 2.179 164 G HA2 -0.335 3.657 3.960 0.052 0.000 0.257 164 G HA3 -0.335 3.657 3.960 0.052 0.000 0.257 164 G C 0.156 175.083 174.900 0.046 0.000 1.010 164 G CA 0.299 45.425 45.100 0.043 0.000 0.736 164 G HN 0.429 nan 8.290 nan 0.000 0.513 165 Q N -0.115 119.688 119.800 0.006 0.000 3.122 165 Q HA 0.478 4.850 4.340 0.052 0.000 0.360 165 Q C 0.367 176.446 176.000 0.132 0.000 1.300 165 Q CA 0.215 56.043 55.803 0.041 0.000 0.982 165 Q CB 0.641 29.360 28.738 -0.032 0.000 1.534 165 Q HN 0.889 nan 8.270 nan 0.000 0.474 166 V N -4.144 115.834 119.914 0.107 0.000 3.188 166 V HA 0.647 4.799 4.120 0.052 0.000 0.305 166 V C -2.968 173.072 176.094 -0.091 0.000 1.232 166 V CA -3.388 58.982 62.300 0.117 0.000 1.043 166 V CB 1.697 33.615 31.823 0.158 0.000 1.068 166 V HN 0.022 nan 8.190 nan 0.000 0.439 167 P HA 0.259 nan 4.420 nan 0.000 0.262 167 P C -0.802 176.524 177.300 0.043 0.000 1.182 167 P CA 1.073 63.842 63.100 -0.551 0.000 0.761 167 P CB -0.293 30.828 31.700 -0.965 0.000 0.795 168 Y N 0.682 120.982 120.300 -0.001 0.000 4.936 168 Y HA -0.267 4.315 4.550 0.053 0.000 0.266 168 Y C 1.448 177.509 175.900 0.267 0.000 0.909 168 Y CA 1.051 59.242 58.100 0.152 0.000 1.828 168 Y CB -2.134 36.357 38.460 0.053 0.000 1.283 168 Y HN 0.844 nan 8.280 nan 0.000 0.511 169 G N 0.209 109.183 108.800 0.289 0.000 2.601 169 G HA2 -0.277 3.715 3.960 0.052 0.000 0.252 169 G HA3 -0.277 3.715 3.960 0.052 0.000 0.252 169 G C -0.006 175.120 174.900 0.377 0.000 1.294 169 G CA -0.082 45.188 45.100 0.283 0.000 0.912 169 G HN 1.185 nan 8.290 nan 0.000 0.574 170 S N -0.154 115.712 115.700 0.277 0.000 2.546 170 S HA 0.157 4.658 4.470 0.052 0.000 0.290 170 S C 1.069 175.783 174.600 0.189 0.000 1.262 170 S CA 1.055 59.397 58.200 0.236 0.000 1.083 170 S CB -0.083 63.265 63.200 0.246 0.000 0.859 170 S HN 1.206 nan 8.310 nan 0.000 0.495 171 W N 6.452 127.481 121.300 -0.451 0.000 2.363 171 W HA -0.153 4.539 4.660 0.052 0.000 0.296 171 W C 0.925 177.197 176.519 -0.413 0.000 1.212 171 W CA 1.330 58.105 57.345 -0.951 0.000 1.260 171 W CB -0.425 28.202 29.460 -1.389 0.000 1.131 171 W HN 0.967 nan 8.180 nan 0.000 0.530 172 Y N 0.977 121.361 120.300 0.139 0.000 2.128 172 Y HA -0.225 4.356 4.550 0.052 0.000 0.284 172 Y C 2.443 178.273 175.900 -0.117 0.000 1.154 172 Y CA 2.242 60.343 58.100 0.000 0.000 1.149 172 Y CB -1.181 37.325 38.460 0.078 0.000 0.976 172 Y HN -0.104 nan 8.280 nan 0.000 0.505 173 K N -1.111 119.375 120.400 0.142 0.000 2.148 173 K HA -0.181 4.170 4.320 0.052 0.000 0.204 173 K C 2.054 178.698 176.600 0.073 0.000 1.050 173 K CA 1.108 57.447 56.287 0.086 0.000 0.942 173 K CB -0.332 32.230 32.500 0.104 0.000 0.724 173 K HN 0.402 nan 8.250 nan 0.000 0.446 174 H N 0.942 120.025 119.070 0.021 0.000 2.267 174 H HA -0.121 4.466 4.556 0.051 0.000 0.297 174 H C 2.068 177.469 175.328 0.121 0.000 1.080 174 H CA 2.212 58.345 56.048 0.143 0.000 1.278 174 H CB 0.011 29.940 29.762 0.279 0.000 1.365 174 H HN 0.091 nan 8.280 nan 0.000 0.489 175 V N -0.668 119.278 119.914 0.054 0.000 2.515 175 V HA -0.118 4.033 4.120 0.052 0.000 0.250 175 V C 2.290 178.502 176.094 0.196 0.000 1.058 175 V CA 1.620 64.010 62.300 0.150 0.000 1.064 175 V CB -0.427 31.285 31.823 -0.185 0.000 0.675 175 V HN 0.156 nan 8.190 nan 0.000 0.461 176 K N 0.844 121.275 120.400 0.052 0.000 2.057 176 K HA -0.044 4.307 4.320 0.052 0.000 0.206 176 K C 2.500 179.165 176.600 0.108 0.000 1.050 176 K CA 1.625 57.965 56.287 0.089 0.000 0.935 176 K CB -0.286 32.230 32.500 0.027 0.000 0.715 176 K HN 0.536 nan 8.250 nan 0.000 0.439 177 S N 0.274 115.974 115.700 -0.001 0.000 2.368 177 S HA -0.130 4.371 4.470 0.052 0.000 0.224 177 S C 1.535 176.032 174.600 -0.172 0.000 1.029 177 S CA 1.018 59.137 58.200 -0.135 0.000 0.988 177 S CB -0.268 62.772 63.200 -0.267 0.000 0.838 177 S HN 0.398 nan 8.310 nan 0.000 0.462 178 W N 1.086 122.302 121.300 -0.140 0.000 2.425 178 W HA 0.005 4.695 4.660 0.050 0.000 0.277 178 W C 2.141 178.707 176.519 0.079 0.000 1.231 178 W CA 0.078 57.276 57.345 -0.245 0.000 1.248 178 W CB -0.187 28.608 29.460 -1.109 0.000 1.117 178 W HN 0.417 nan 8.180 nan 0.000 0.568 179 W N 1.604 122.994 121.300 0.152 0.000 2.358 179 W HA -0.205 4.486 4.660 0.051 0.000 0.303 179 W C 1.536 177.974 176.519 -0.134 0.000 1.208 179 W CA 1.472 58.703 57.345 -0.191 0.000 1.274 179 W CB -0.091 29.202 29.460 -0.279 0.000 1.138 179 W HN -0.144 nan 8.180 nan 0.000 0.515 180 E N 0.772 120.945 120.200 -0.046 0.000 2.077 180 E HA -0.199 4.182 4.350 0.052 0.000 0.193 180 E C 1.940 178.441 176.600 -0.165 0.000 0.989 180 E CA 1.238 57.536 56.400 -0.172 0.000 0.800 180 E CB -0.576 29.066 29.700 -0.097 0.000 0.746 180 E HN 0.205 nan 8.360 nan 0.000 0.452 181 K N 0.134 120.490 120.400 -0.073 0.000 2.147 181 K HA -0.060 4.291 4.320 0.052 0.000 0.205 181 K C 2.081 178.739 176.600 0.098 0.000 1.049 181 K CA 1.043 57.340 56.287 0.017 0.000 0.936 181 K CB -0.767 31.801 32.500 0.113 0.000 0.722 181 K HN 0.233 nan 8.250 nan 0.000 0.446 182 G N 1.451 110.301 108.800 0.082 0.000 2.586 182 G HA2 -0.222 3.769 3.960 0.052 0.000 0.215 182 G HA3 -0.222 3.769 3.960 0.052 0.000 0.215 182 G C 1.362 176.172 174.900 -0.150 0.000 1.128 182 G CA 0.315 45.444 45.100 0.049 0.000 0.774 182 G HN 0.330 nan 8.290 nan 0.000 0.543 183 K N 0.339 120.601 120.400 -0.231 0.000 2.366 183 K HA 0.078 4.429 4.320 0.052 0.000 0.198 183 K C 1.414 177.964 176.600 -0.084 0.000 1.044 183 K CA 0.019 56.171 56.287 -0.225 0.000 0.973 183 K CB 0.164 32.512 32.500 -0.254 0.000 0.767 183 K HN 0.245 nan 8.250 nan 0.000 0.475 184 S N 1.445 117.137 115.700 -0.012 0.000 2.580 184 S HA 0.105 4.607 4.470 0.052 0.000 0.274 184 S C -1.517 173.139 174.600 0.094 0.000 1.329 184 S CA -1.597 56.635 58.200 0.053 0.000 1.036 184 S CB 0.812 64.079 63.200 0.112 0.000 0.919 184 S HN -0.011 nan 8.310 nan 0.000 0.515 185 P HA -0.038 nan 4.420 nan 0.000 0.226 185 P C 0.506 177.963 177.300 0.261 0.000 1.153 185 P CA 0.855 64.043 63.100 0.147 0.000 0.777 185 P CB 0.091 31.855 31.700 0.107 0.000 0.794 186 R N -0.439 120.216 120.500 0.258 0.000 2.317 186 R HA 0.230 4.601 4.340 0.052 0.000 0.208 186 R C -0.028 176.540 176.300 0.446 0.000 0.914 186 R CA 0.032 56.339 56.100 0.344 0.000 1.060 186 R CB 0.507 30.948 30.300 0.234 0.000 1.015 186 R HN 0.054 nan 8.270 nan 0.000 0.498 187 V N 2.280 122.392 119.914 0.330 0.000 2.349 187 V HA 0.185 4.337 4.120 0.052 0.000 0.284 187 V C -0.766 175.360 176.094 0.054 0.000 1.014 187 V CA -0.906 61.545 62.300 0.252 0.000 0.826 187 V CB 1.606 33.627 31.823 0.330 0.000 1.009 187 V HN 0.047 nan 8.190 nan 0.000 0.431 188 L N 5.792 126.857 121.223 -0.264 0.000 2.260 188 L HA 0.523 4.894 4.340 0.052 0.000 0.289 188 L C -0.725 176.063 176.870 -0.138 0.000 1.057 188 L CA 0.157 54.730 54.840 -0.444 0.000 0.811 188 L CB 0.588 41.933 42.059 -1.190 0.000 1.184 188 L HN 0.539 nan 8.230 nan 0.000 0.429 189 F N 6.271 126.150 119.950 -0.119 0.000 2.371 189 F HA 0.544 5.102 4.527 0.052 0.000 0.363 189 F C -0.769 174.984 175.800 -0.078 0.000 1.122 189 F CA -0.411 57.575 58.000 -0.023 0.000 1.129 189 F CB 0.544 39.584 39.000 0.067 0.000 1.173 189 F HN 0.358 nan 8.300 nan 0.000 0.489 190 L N 5.373 126.414 121.223 -0.303 0.000 2.303 190 L HA 0.558 4.929 4.340 0.052 0.000 0.266 190 L C -1.218 175.421 176.870 -0.386 0.000 1.011 190 L CA -1.054 53.676 54.840 -0.184 0.000 0.818 190 L CB 1.916 43.857 42.059 -0.197 0.000 1.326 190 L HN 0.399 nan 8.230 nan 0.000 0.435 191 F N -0.553 119.385 119.950 -0.020 0.000 2.507 191 F HA 0.245 4.804 4.527 0.054 0.000 0.325 191 F C 0.583 176.413 175.800 0.050 0.000 1.116 191 F CA -0.545 57.482 58.000 0.044 0.000 0.930 191 F CB 1.325 40.372 39.000 0.079 0.000 1.146 191 F HN 0.334 nan 8.300 nan 0.000 0.447 192 Y N 1.722 122.126 120.300 0.174 0.000 2.165 192 Y HA -0.254 4.327 4.550 0.052 0.000 0.286 192 Y C 1.870 177.878 175.900 0.180 0.000 1.155 192 Y CA 2.094 60.274 58.100 0.134 0.000 1.164 192 Y CB 0.114 38.696 38.460 0.204 0.000 0.978 192 Y HN 0.639 nan 8.280 nan 0.000 0.513 193 E N 0.275 120.724 120.200 0.416 0.000 2.153 193 E HA -0.181 4.200 4.350 0.052 0.000 0.194 193 E C 1.682 178.349 176.600 0.110 0.000 0.988 193 E CA 1.515 58.078 56.400 0.272 0.000 0.811 193 E CB -0.277 29.596 29.700 0.288 0.000 0.746 193 E HN 0.546 nan 8.360 nan 0.000 0.466 194 D N -0.476 119.985 120.400 0.103 0.000 2.149 194 D HA -0.077 4.595 4.640 0.052 0.000 0.201 194 D C 1.617 177.884 176.300 -0.056 0.000 0.972 194 D CA 0.540 54.560 54.000 0.034 0.000 0.835 194 D CB -0.077 40.774 40.800 0.085 0.000 0.966 194 D HN 0.095 nan 8.370 nan 0.000 0.476 195 L N 0.832 121.940 121.223 -0.192 0.000 2.141 195 L HA -0.107 4.264 4.340 0.052 0.000 0.209 195 L C 2.191 178.969 176.870 -0.153 0.000 1.094 195 L CA 1.328 55.919 54.840 -0.416 0.000 0.763 195 L CB -0.324 41.058 42.059 -1.129 0.000 0.908 195 L HN -0.110 nan 8.230 nan 0.000 0.437 196 K N -0.494 119.882 120.400 -0.040 0.000 2.062 196 K HA -0.140 4.212 4.320 0.052 0.000 0.205 196 K C 2.053 178.699 176.600 0.075 0.000 1.051 196 K CA 1.071 57.424 56.287 0.110 0.000 0.941 196 K CB -0.102 32.441 32.500 0.072 0.000 0.719 196 K HN 0.404 nan 8.250 nan 0.000 0.440 197 E N 0.581 120.808 120.200 0.045 0.000 2.072 197 E HA -0.160 4.221 4.350 0.052 0.000 0.191 197 E C -0.184 176.436 176.600 0.034 0.000 0.985 197 E CA 1.093 57.517 56.400 0.039 0.000 0.801 197 E CB 0.300 30.019 29.700 0.032 0.000 0.750 197 E HN -0.004 nan 8.360 nan 0.000 0.452 198 D N -0.449 119.964 120.400 0.023 0.000 2.668 198 D HA 0.033 4.704 4.640 0.052 0.000 0.247 198 D C 0.224 176.530 176.300 0.009 0.000 1.268 198 D CA -0.275 53.740 54.000 0.024 0.000 0.842 198 D CB 0.379 41.191 40.800 0.021 0.000 1.399 198 D HN 0.137 nan 8.370 nan 0.000 0.530 199 I N 2.587 123.173 120.570 0.026 0.000 2.208 199 I HA -0.119 4.082 4.170 0.052 0.000 0.245 199 I C 2.210 178.332 176.117 0.008 0.000 1.097 199 I CA 1.567 62.872 61.300 0.008 0.000 1.363 199 I CB -0.091 37.973 38.000 0.106 0.000 1.051 199 I HN 0.335 nan 8.210 nan 0.000 0.413 200 R N 0.556 121.075 120.500 0.032 0.000 2.083 200 R HA -0.261 4.111 4.340 0.052 0.000 0.237 200 R C 2.488 178.800 176.300 0.020 0.000 1.137 200 R CA 2.098 58.216 56.100 0.031 0.000 0.951 200 R CB -0.378 29.946 30.300 0.040 0.000 0.851 200 R HN 0.385 nan 8.270 nan 0.000 0.434 201 K N 0.089 120.501 120.400 0.021 0.000 2.032 201 K HA -0.177 4.174 4.320 0.052 0.000 0.209 201 K C 1.748 178.358 176.600 0.017 0.000 1.048 201 K CA 1.826 58.129 56.287 0.026 0.000 0.927 201 K CB 0.060 32.577 32.500 0.027 0.000 0.712 201 K HN 0.172 nan 8.250 nan 0.000 0.441 202 E N 0.374 120.565 120.200 -0.015 0.000 2.107 202 E HA -0.117 4.265 4.350 0.052 0.000 0.191 202 E C 2.171 178.746 176.600 -0.042 0.000 0.982 202 E CA 0.830 57.205 56.400 -0.041 0.000 0.809 202 E CB -0.269 29.364 29.700 -0.112 0.000 0.756 202 E HN 0.155 nan 8.360 nan 0.000 0.459 203 V N 1.727 121.617 119.914 -0.040 0.000 2.343 203 V HA -0.225 3.926 4.120 0.052 0.000 0.247 203 V C 2.425 178.510 176.094 -0.014 0.000 1.051 203 V CA 1.372 63.656 62.300 -0.027 0.000 1.036 203 V CB -0.440 31.378 31.823 -0.009 0.000 0.654 203 V HN 0.185 nan 8.190 nan 0.000 0.451 204 I N -0.138 120.428 120.570 -0.006 0.000 2.286 204 I HA -0.271 3.930 4.170 0.052 0.000 0.248 204 I C 2.586 178.715 176.117 0.021 0.000 1.115 204 I CA 1.774 63.060 61.300 -0.024 0.000 1.392 204 I CB -0.405 37.611 38.000 0.028 0.000 1.065 204 I HN 0.294 nan 8.210 nan 0.000 0.418 205 K N 1.404 121.850 120.400 0.078 0.000 2.057 205 K HA -0.178 4.173 4.320 0.052 0.000 0.207 205 K C 2.184 178.869 176.600 0.141 0.000 1.049 205 K CA 1.406 57.772 56.287 0.131 0.000 0.931 205 K CB -0.059 32.488 32.500 0.079 0.000 0.714 205 K HN 0.268 nan 8.250 nan 0.000 0.440 206 L N 0.875 122.146 121.223 0.079 0.000 2.093 206 L HA -0.154 4.217 4.340 0.052 0.000 0.208 206 L C 2.378 179.335 176.870 0.145 0.000 1.085 206 L CA 0.924 55.836 54.840 0.121 0.000 0.755 206 L CB -0.242 41.848 42.059 0.051 0.000 0.904 206 L HN 0.222 nan 8.230 nan 0.000 0.435 207 I N -1.112 119.478 120.570 0.033 0.000 2.226 207 I HA -0.326 3.875 4.170 0.052 0.000 0.245 207 I C 2.561 178.660 176.117 -0.029 0.000 1.100 207 I CA 1.106 62.380 61.300 -0.043 0.000 1.374 207 I CB -0.489 37.407 38.000 -0.174 0.000 1.057 207 I HN 0.337 nan 8.210 nan 0.000 0.413 208 H N -0.449 118.678 119.070 0.094 0.000 2.389 208 H HA -0.147 4.440 4.556 0.052 0.000 0.299 208 H C 1.983 177.382 175.328 0.117 0.000 1.081 208 H CA 1.336 57.435 56.048 0.085 0.000 1.345 208 H CB -0.390 29.423 29.762 0.085 0.000 1.393 208 H HN 0.302 nan 8.280 nan 0.000 0.520 209 F N 1.367 121.400 119.950 0.137 0.000 2.171 209 F HA -0.091 4.466 4.527 0.051 0.000 0.300 209 F C 1.834 177.677 175.800 0.071 0.000 1.090 209 F CA 0.928 58.983 58.000 0.093 0.000 1.293 209 F CB -0.352 38.694 39.000 0.076 0.000 1.013 209 F HN -0.022 nan 8.300 nan 0.000 0.486 210 L N 0.321 121.558 121.223 0.023 0.000 2.627 210 L HA 0.080 4.451 4.340 0.052 0.000 0.232 210 L C 0.293 177.101 176.870 -0.102 0.000 1.150 210 L CA 0.286 55.076 54.840 -0.084 0.000 0.917 210 L CB -0.872 41.225 42.059 0.064 0.000 1.104 210 L HN 0.130 nan 8.230 nan 0.000 0.445 211 E N 0.134 120.300 120.200 -0.057 0.000 2.360 211 E HA -0.230 4.152 4.350 0.052 0.000 0.238 211 E C 0.065 176.640 176.600 -0.041 0.000 1.186 211 E CA 0.265 56.645 56.400 -0.035 0.000 0.719 211 E CB -0.755 28.898 29.700 -0.077 0.000 1.236 211 E HN 0.347 nan 8.360 nan 0.000 0.386 212 R N -0.080 120.400 120.500 -0.034 0.000 2.856 212 R HA 0.643 5.014 4.340 0.052 0.000 0.258 212 R C 0.013 176.288 176.300 -0.043 0.000 1.066 212 R CA 0.131 56.198 56.100 -0.054 0.000 1.045 212 R CB 0.801 31.060 30.300 -0.069 0.000 1.178 212 R HN 0.094 nan 8.270 nan 0.000 0.499 213 K N 2.530 122.905 120.400 -0.041 0.000 2.248 213 K HA 0.390 4.741 4.320 0.052 0.000 0.281 213 K C -2.238 174.326 176.600 -0.061 0.000 1.054 213 K CA -1.712 54.558 56.287 -0.029 0.000 0.903 213 K CB 0.002 32.496 32.500 -0.010 0.000 1.077 213 K HN 0.555 nan 8.250 nan 0.000 0.474 214 P HA 0.347 nan 4.420 nan 0.000 0.284 214 P C -0.681 176.599 177.300 -0.034 0.000 1.253 214 P CA -0.174 62.865 63.100 -0.103 0.000 0.800 214 P CB 1.197 32.780 31.700 -0.195 0.000 0.961 215 S N -0.828 114.859 115.700 -0.022 0.000 2.546 215 S HA 0.547 5.048 4.470 0.052 0.000 0.274 215 S C 1.098 175.701 174.600 0.006 0.000 1.121 215 S CA -0.174 58.025 58.200 -0.002 0.000 0.887 215 S CB 1.242 64.442 63.200 -0.001 0.000 1.094 215 S HN 0.366 nan 8.310 nan 0.000 0.474 216 E N 1.535 121.744 120.200 0.015 0.000 2.085 216 E HA -0.183 4.198 4.350 0.052 0.000 0.194 216 E C 1.515 178.132 176.600 0.030 0.000 0.994 216 E CA 1.990 58.404 56.400 0.024 0.000 0.801 216 E CB -1.205 28.511 29.700 0.026 0.000 0.743 216 E HN 0.894 nan 8.360 nan 0.000 0.453 217 E N -0.579 119.637 120.200 0.026 0.000 2.106 217 E HA -0.088 4.294 4.350 0.052 0.000 0.192 217 E C 2.283 178.902 176.600 0.032 0.000 0.984 217 E CA 1.126 57.545 56.400 0.033 0.000 0.806 217 E CB -0.153 29.562 29.700 0.026 0.000 0.750 217 E HN 0.439 nan 8.360 nan 0.000 0.458 218 L N 0.918 122.151 121.223 0.016 0.000 2.027 218 L HA -0.131 4.241 4.340 0.052 0.000 0.206 218 L C 2.261 179.139 176.870 0.013 0.000 1.074 218 L CA 1.346 56.191 54.840 0.007 0.000 0.745 218 L CB -0.417 41.638 42.059 -0.007 0.000 0.898 218 L HN -0.103 nan 8.230 nan 0.000 0.433 219 V N 0.230 120.153 119.914 0.015 0.000 2.287 219 V HA -0.310 3.841 4.120 0.052 0.000 0.248 219 V C 2.337 178.459 176.094 0.047 0.000 1.053 219 V CA 2.047 64.360 62.300 0.023 0.000 1.027 219 V CB -0.881 30.953 31.823 0.019 0.000 0.646 219 V HN 0.466 nan 8.190 nan 0.000 0.447 220 D N -0.306 120.132 120.400 0.063 0.000 2.123 220 D HA -0.142 4.530 4.640 0.052 0.000 0.196 220 D C 2.432 178.818 176.300 0.143 0.000 0.992 220 D CA 1.198 55.264 54.000 0.110 0.000 0.833 220 D CB -0.267 40.600 40.800 0.112 0.000 0.954 220 D HN 0.378 nan 8.370 nan 0.000 0.455 221 R N 0.084 120.630 120.500 0.077 0.000 2.081 221 R HA -0.020 4.351 4.340 0.052 0.000 0.235 221 R C 2.575 178.775 176.300 -0.167 0.000 1.131 221 R CA 0.642 56.718 56.100 -0.040 0.000 0.960 221 R CB -0.324 29.963 30.300 -0.021 0.000 0.856 221 R HN 0.257 nan 8.270 nan 0.000 0.436 222 I N 0.759 121.310 120.570 -0.031 0.000 2.179 222 I HA -0.301 3.900 4.170 0.052 0.000 0.242 222 I C 2.342 178.488 176.117 0.050 0.000 1.088 222 I CA 1.370 62.686 61.300 0.026 0.000 1.357 222 I CB -0.270 37.759 38.000 0.049 0.000 1.051 222 I HN 0.135 nan 8.210 nan 0.000 0.409 223 I N 0.624 121.231 120.570 0.062 0.000 2.127 223 I HA -0.361 3.841 4.170 0.052 0.000 0.241 223 I C 2.703 178.903 176.117 0.138 0.000 1.075 223 I CA 2.228 63.598 61.300 0.117 0.000 1.334 223 I CB -0.692 37.383 38.000 0.125 0.000 1.040 223 I HN 0.452 nan 8.210 nan 0.000 0.405 224 H N -1.270 117.872 119.070 0.120 0.000 2.436 224 H HA -0.163 4.424 4.556 0.053 0.000 0.294 224 H C 2.215 177.607 175.328 0.108 0.000 1.048 224 H CA 1.607 57.715 56.048 0.099 0.000 1.353 224 H CB -0.702 29.107 29.762 0.079 0.000 1.414 224 H HN 0.371 nan 8.280 nan 0.000 0.536 225 H N 1.130 119.943 119.070 -0.427 0.000 2.423 225 H HA -0.058 4.529 4.556 0.052 0.000 0.297 225 H C 1.591 176.901 175.328 -0.031 0.000 1.075 225 H CA 2.154 58.075 56.048 -0.211 0.000 1.342 225 H CB -0.146 29.464 29.762 -0.254 0.000 1.395 225 H HN 0.575 nan 8.280 nan 0.000 0.530 226 T N -1.449 113.094 114.554 -0.018 0.000 3.163 226 T HA 0.153 4.534 4.350 0.052 0.000 0.252 226 T C 0.601 175.327 174.700 0.042 0.000 1.056 226 T CA 0.009 62.138 62.100 0.047 0.000 0.947 226 T CB -0.577 68.474 68.868 0.304 0.000 1.016 226 T HN 0.371 nan 8.240 nan 0.000 0.554 227 S N 0.470 116.173 115.700 0.005 0.000 2.585 227 S HA 0.323 4.824 4.470 0.052 0.000 0.273 227 S C 0.791 175.310 174.600 -0.134 0.000 1.339 227 S CA -0.856 57.336 58.200 -0.014 0.000 1.028 227 S CB 0.366 63.598 63.200 0.054 0.000 0.906 227 S HN 0.221 nan 8.310 nan 0.000 0.528 228 F N 2.626 122.384 119.950 -0.320 0.000 2.091 228 F HA -0.108 4.450 4.527 0.052 0.000 0.299 228 F C 3.015 178.709 175.800 -0.177 0.000 1.103 228 F CA 2.807 60.615 58.000 -0.319 0.000 1.228 228 F CB -1.289 37.529 39.000 -0.304 0.000 0.984 228 F HN 0.783 nan 8.300 nan 0.000 0.477 229 Q N 0.392 120.133 119.800 -0.099 0.000 2.096 229 Q HA -0.243 4.128 4.340 0.052 0.000 0.204 229 Q C 2.144 178.025 176.000 -0.198 0.000 0.982 229 Q CA 2.005 57.717 55.803 -0.152 0.000 0.850 229 Q CB -1.155 27.579 28.738 -0.006 0.000 0.901 229 Q HN 0.728 nan 8.270 nan 0.000 0.422 230 E N -0.486 119.627 120.200 -0.144 0.000 2.072 230 E HA -0.030 4.351 4.350 0.052 0.000 0.190 230 E C 2.245 178.719 176.600 -0.209 0.000 0.982 230 E CA 1.175 57.497 56.400 -0.130 0.000 0.803 230 E CB -0.084 29.576 29.700 -0.068 0.000 0.755 230 E HN 0.673 nan 8.360 nan 0.000 0.453 231 M N 0.630 120.065 119.600 -0.276 0.000 2.296 231 M HA -0.134 4.377 4.480 0.052 0.000 0.265 231 M C 2.331 178.476 176.300 -0.258 0.000 1.064 231 M CA 1.067 56.210 55.300 -0.260 0.000 1.109 231 M CB -0.123 32.335 32.600 -0.237 0.000 1.396 231 M HN -0.068 nan 8.290 nan 0.000 0.430 232 K N 0.954 121.100 120.400 -0.423 0.000 2.148 232 K HA -0.113 4.238 4.320 0.052 0.000 0.204 232 K C 0.908 177.385 176.600 -0.205 0.000 1.050 232 K CA 1.347 57.386 56.287 -0.413 0.000 0.942 232 K CB -0.011 32.062 32.500 -0.712 0.000 0.724 232 K HN 0.468 nan 8.250 nan 0.000 0.446 233 N N 0.482 119.077 118.700 -0.175 0.000 2.280 233 N HA -0.047 4.724 4.740 0.052 0.000 0.192 233 N C -0.317 175.152 175.510 -0.069 0.000 1.109 233 N CA -0.320 52.672 53.050 -0.098 0.000 0.855 233 N CB 0.213 38.651 38.487 -0.081 0.000 0.974 233 N HN 0.052 nan 8.380 nan 0.000 0.482 234 N N 2.143 120.793 118.700 -0.084 0.000 2.437 234 N HA 0.110 4.881 4.740 0.052 0.000 0.243 234 N C -1.704 173.776 175.510 -0.050 0.000 1.041 234 N CA -2.313 50.700 53.050 -0.061 0.000 0.940 234 N CB 1.125 39.559 38.487 -0.088 0.000 1.133 234 N HN 0.017 nan 8.380 nan 0.000 0.506 235 P HA -0.127 nan 4.420 nan 0.000 0.221 235 P C 1.060 178.310 177.300 -0.083 0.000 1.145 235 P CA 0.803 63.878 63.100 -0.041 0.000 0.795 235 P CB 0.446 32.126 31.700 -0.035 0.000 0.775 236 S N -0.450 115.190 115.700 -0.101 0.000 2.428 236 S HA -0.054 4.447 4.470 0.052 0.000 0.230 236 S C 1.692 176.175 174.600 -0.195 0.000 1.014 236 S CA 1.815 59.914 58.200 -0.167 0.000 0.957 236 S CB -0.747 62.375 63.200 -0.132 0.000 0.784 236 S HN 0.380 nan 8.310 nan 0.000 0.499 237 T N -1.334 113.154 114.554 -0.111 0.000 3.003 237 T HA 0.184 4.565 4.350 0.052 0.000 0.261 237 T C 0.883 175.644 174.700 0.102 0.000 1.003 237 T CA 0.157 62.228 62.100 -0.048 0.000 0.917 237 T CB -0.694 68.162 68.868 -0.021 0.000 1.084 237 T HN 0.645 nan 8.240 nan 0.000 0.522 238 N N -0.242 118.511 118.700 0.089 0.000 2.270 238 N HA 0.034 4.805 4.740 0.052 0.000 0.198 238 N C -0.253 175.447 175.510 0.316 0.000 1.117 238 N CA -0.615 52.579 53.050 0.240 0.000 0.845 238 N CB -0.376 38.176 38.487 0.110 0.000 0.980 238 N HN 0.191 nan 8.380 nan 0.000 0.486 239 Y N 0.295 120.614 120.300 0.031 0.000 4.538 239 Y HA -0.283 4.298 4.550 0.051 0.000 0.225 239 Y C 1.754 177.672 175.900 0.030 0.000 1.074 239 Y CA 1.138 59.240 58.100 0.002 0.000 1.942 239 Y CB -2.660 35.617 38.460 -0.304 0.000 1.618 239 Y HN 0.466 nan 8.280 nan 0.000 0.642 240 T N -5.288 109.345 114.554 0.131 0.000 3.072 240 T HA -0.112 4.269 4.350 0.052 0.000 0.266 240 T C 1.644 176.390 174.700 0.076 0.000 1.127 240 T CA 1.191 63.347 62.100 0.093 0.000 1.107 240 T CB -0.373 68.533 68.868 0.063 0.000 0.910 240 T HN 0.593 nan 8.240 nan 0.000 0.513 241 T N -0.117 114.494 114.554 0.094 0.000 3.148 241 T HA 0.311 4.693 4.350 0.052 0.000 0.253 241 T C 0.625 175.398 174.700 0.121 0.000 1.134 241 T CA -0.284 61.874 62.100 0.096 0.000 1.051 241 T CB -0.554 68.366 68.868 0.087 0.000 0.959 241 T HN 0.372 nan 8.240 nan 0.000 0.525 242 L N 3.300 124.586 121.223 0.104 0.000 2.349 242 L HA 0.375 4.746 4.340 0.052 0.000 0.275 242 L C -1.849 175.035 176.870 0.022 0.000 1.115 242 L CA -2.417 52.442 54.840 0.033 0.000 0.820 242 L CB 0.769 42.805 42.059 -0.038 0.000 1.135 242 L HN 0.075 nan 8.230 nan 0.000 0.445 243 P HA 0.017 nan 4.420 nan 0.000 0.272 243 P C -0.380 176.918 177.300 -0.005 0.000 1.223 243 P CA -0.356 62.748 63.100 0.006 0.000 0.784 243 P CB 0.884 32.585 31.700 0.002 0.000 0.923 244 D N 1.622 122.022 120.400 -0.001 0.000 2.265 244 D HA -0.162 4.510 4.640 0.052 0.000 0.208 244 D C 1.447 177.736 176.300 -0.019 0.000 0.977 244 D CA 1.339 55.335 54.000 -0.006 0.000 0.871 244 D CB -0.053 40.747 40.800 -0.000 0.000 0.925 244 D HN 0.586 nan 8.370 nan 0.000 0.485 245 E N 0.155 120.344 120.200 -0.019 0.000 2.153 245 E HA -0.093 4.289 4.350 0.052 0.000 0.194 245 E C 2.103 178.678 176.600 -0.041 0.000 0.988 245 E CA 0.631 57.016 56.400 -0.026 0.000 0.811 245 E CB 0.119 29.807 29.700 -0.021 0.000 0.746 245 E HN 0.365 nan 8.360 nan 0.000 0.466 246 I N -0.537 120.005 120.570 -0.046 0.000 2.729 246 I HA 0.057 4.258 4.170 0.052 0.000 0.256 246 I C 1.104 177.167 176.117 -0.089 0.000 1.115 246 I CA 0.350 61.609 61.300 -0.069 0.000 1.446 246 I CB 0.440 38.397 38.000 -0.071 0.000 1.176 246 I HN 0.042 nan 8.210 nan 0.000 0.446 247 M N 1.368 120.927 119.600 -0.069 0.000 2.124 247 M HA 0.320 4.832 4.480 0.052 0.000 0.280 247 M C -1.321 174.965 176.300 -0.025 0.000 0.954 247 M CA -0.468 54.790 55.300 -0.070 0.000 0.958 247 M CB 1.282 33.842 32.600 -0.067 0.000 1.611 247 M HN -0.072 nan 8.290 nan 0.000 0.449 248 N N 4.069 122.755 118.700 -0.024 0.000 2.500 248 N HA 0.213 4.984 4.740 0.052 0.000 0.236 248 N C -0.303 175.222 175.510 0.025 0.000 1.022 248 N CA 0.097 53.147 53.050 0.000 0.000 0.935 248 N CB 0.937 39.419 38.487 -0.008 0.000 1.147 248 N HN 0.800 nan 8.380 nan 0.000 0.512 249 Q N 1.446 121.272 119.800 0.043 0.000 2.322 249 Q HA 0.089 4.460 4.340 0.052 0.000 0.203 249 Q C -0.084 175.946 176.000 0.050 0.000 0.923 249 Q CA 0.389 56.230 55.803 0.064 0.000 0.949 249 Q CB 0.530 29.320 28.738 0.087 0.000 1.039 249 Q HN 0.448 nan 8.270 nan 0.000 0.496 254 F N 1.152 121.141 119.950 0.064 0.000 2.102 254 F HA 0.035 4.594 4.527 0.053 0.000 0.298 254 F C 1.149 177.007 175.800 0.097 0.000 1.105 254 F CA 1.279 59.329 58.000 0.084 0.000 1.239 254 F CB 0.141 39.194 39.000 0.088 0.000 0.991 254 F HN 0.158 nan 8.300 nan 0.000 0.474 255 M N 1.858 121.508 119.600 0.084 0.000 2.974 255 M HA 0.116 4.627 4.480 0.052 0.000 0.301 255 M C 1.308 177.716 176.300 0.180 0.000 1.409 255 M CA 0.335 55.661 55.300 0.044 0.000 1.515 255 M CB 0.008 32.526 32.600 -0.137 0.000 1.163 255 M HN 0.271 nan 8.290 nan 0.000 0.520 256 R N 1.867 122.428 120.500 0.101 0.000 2.060 256 R HA -0.036 4.336 4.340 0.052 0.000 0.225 256 R C 1.327 177.661 176.300 0.056 0.000 1.155 256 R CA 1.610 57.720 56.100 0.017 0.000 0.930 256 R CB 0.531 30.727 30.300 -0.173 0.000 0.829 256 R HN 0.474 nan 8.270 nan 0.000 0.433 257 K N -2.989 117.322 120.400 -0.148 0.000 2.556 257 K HA 0.185 4.537 4.320 0.052 0.000 0.201 257 K C 0.367 176.329 176.600 -1.064 0.000 1.423 257 K CA 0.597 56.643 56.287 -0.402 0.000 1.010 257 K CB 1.421 33.763 32.500 -0.263 0.000 1.409 257 K HN 0.422 nan 8.250 nan 0.000 0.538 258 G N 3.426 111.723 108.800 -0.839 0.000 2.221 258 G HA2 -0.249 3.743 3.960 0.052 0.000 0.265 258 G HA3 -0.249 3.743 3.960 0.052 0.000 0.265 258 G C 0.100 174.748 174.900 -0.419 0.000 1.041 258 G CA 0.966 45.574 45.100 -0.820 0.000 0.807 258 G HN 0.435 nan 8.290 nan 0.000 0.502 259 I N -3.973 116.472 120.570 -0.208 0.000 3.170 259 I HA 0.912 5.113 4.170 0.052 0.000 0.312 259 I C -0.027 176.158 176.117 0.113 0.000 1.085 259 I CA -1.236 60.030 61.300 -0.057 0.000 0.999 259 I CB 2.103 40.031 38.000 -0.120 0.000 1.233 259 I HN -0.056 nan 8.210 nan 0.000 0.467 260 T N 1.617 116.251 114.554 0.134 0.000 2.794 260 T HA 0.612 4.994 4.350 0.052 0.000 0.280 260 T C 0.486 175.230 174.700 0.073 0.000 0.987 260 T CA 0.371 62.580 62.100 0.181 0.000 0.993 260 T CB 1.228 70.236 68.868 0.234 0.000 0.939 260 T HN 1.282 nan 8.240 nan 0.000 0.449 261 G N 3.083 111.935 108.800 0.086 0.000 2.163 261 G HA2 -0.198 3.793 3.960 0.052 0.000 0.213 261 G HA3 -0.198 3.793 3.960 0.052 0.000 0.213 261 G C 0.654 175.373 174.900 -0.302 0.000 0.991 261 G CA 0.195 45.219 45.100 -0.127 0.000 0.653 261 G HN 0.729 nan 8.290 nan 0.000 0.518 262 D N 0.345 120.688 120.400 -0.095 0.000 2.310 262 D HA -0.051 4.621 4.640 0.052 0.000 0.212 262 D C 2.307 178.630 176.300 0.039 0.000 0.965 262 D CA 1.408 55.375 54.000 -0.055 0.000 0.879 262 D CB -0.288 40.516 40.800 0.005 0.000 0.921 262 D HN 0.728 nan 8.370 nan 0.000 0.510 263 W N 0.919 122.219 121.300 -0.000 0.000 2.364 263 W HA -0.134 4.557 4.660 0.052 0.000 0.281 263 W C 1.171 177.735 176.519 0.076 0.000 1.219 263 W CA 0.425 57.796 57.345 0.044 0.000 1.220 263 W CB -0.809 28.495 29.460 -0.261 0.000 1.127 263 W HN -0.021 nan 8.180 nan 0.000 0.556 264 K N 0.739 120.629 120.400 -0.849 0.000 2.360 264 K HA -0.109 4.242 4.320 0.052 0.000 0.201 264 K C 1.316 177.729 176.600 -0.311 0.000 1.046 264 K CA 1.228 57.034 56.287 -0.802 0.000 0.945 264 K CB -0.252 31.649 32.500 -0.998 0.000 0.750 264 K HN 0.129 nan 8.250 nan 0.000 0.464 265 N N -0.062 118.501 118.700 -0.228 0.000 2.336 265 N HA 0.006 4.777 4.740 0.052 0.000 0.189 265 N C 0.493 175.682 175.510 -0.534 0.000 1.113 265 N CA 0.644 53.503 53.050 -0.319 0.000 0.858 265 N CB 0.454 38.735 38.487 -0.343 0.000 0.970 265 N HN 0.379 nan 8.380 nan 0.000 0.471 266 H N -1.599 117.409 119.070 -0.103 0.000 2.573 266 H HA 0.266 4.854 4.556 0.053 0.000 0.236 266 H C -0.327 174.961 175.328 -0.067 0.000 0.907 266 H CA -0.299 55.580 56.048 -0.282 0.000 1.058 266 H CB 0.212 29.507 29.762 -0.779 0.000 1.417 266 H HN -0.062 nan 8.280 nan 0.000 0.425 267 F N 2.904 122.952 119.950 0.164 0.000 2.443 267 F HA 0.211 4.769 4.527 0.052 0.000 0.353 267 F C 1.248 177.131 175.800 0.139 0.000 1.101 267 F CA -0.549 57.604 58.000 0.255 0.000 1.226 267 F CB 0.659 39.842 39.000 0.304 0.000 1.140 267 F HN 0.025 nan 8.300 nan 0.000 0.557 268 T N -0.782 113.930 114.554 0.263 0.000 2.816 268 T HA 0.117 4.499 4.350 0.052 0.000 0.282 268 T C 1.122 175.938 174.700 0.193 0.000 0.993 268 T CA -0.716 61.480 62.100 0.159 0.000 0.994 268 T CB 1.150 70.076 68.868 0.096 0.000 1.025 268 T HN 0.642 nan 8.240 nan 0.000 0.529 269 E N 0.552 120.830 120.200 0.130 0.000 2.077 269 E HA -0.170 4.211 4.350 0.052 0.000 0.193 269 E C 2.262 178.939 176.600 0.128 0.000 0.989 269 E CA 1.612 58.087 56.400 0.125 0.000 0.800 269 E CB -0.710 29.037 29.700 0.079 0.000 0.746 269 E HN 0.795 nan 8.360 nan 0.000 0.452 270 A N 1.018 123.901 122.820 0.106 0.000 1.898 270 A HA -0.149 4.202 4.320 0.052 0.000 0.216 270 A C 2.238 179.897 177.584 0.124 0.000 1.181 270 A CA 1.332 53.425 52.037 0.093 0.000 0.620 270 A CB -0.607 18.430 19.000 0.063 0.000 0.819 270 A HN 0.330 nan 8.150 nan 0.000 0.442 271 L N 0.309 121.626 121.223 0.157 0.000 2.093 271 L HA -0.092 4.280 4.340 0.052 0.000 0.208 271 L C 1.956 179.049 176.870 0.370 0.000 1.085 271 L CA 2.341 57.302 54.840 0.201 0.000 0.755 271 L CB -0.784 41.346 42.059 0.120 0.000 0.904 271 L HN 0.471 nan 8.230 nan 0.000 0.435 272 N N -0.324 118.608 118.700 0.387 0.000 2.120 272 N HA -0.246 4.525 4.740 0.052 0.000 0.188 272 N C 1.904 177.517 175.510 0.171 0.000 1.024 272 N CA 1.602 54.809 53.050 0.260 0.000 0.852 272 N CB -0.080 38.529 38.487 0.203 0.000 1.003 272 N HN 0.527 nan 8.380 nan 0.000 0.424 273 E N 0.244 120.536 120.200 0.153 0.000 2.051 273 E HA -0.231 4.150 4.350 0.052 0.000 0.192 273 E C 1.840 178.514 176.600 0.123 0.000 0.991 273 E CA 1.027 57.493 56.400 0.111 0.000 0.799 273 E CB -0.068 29.684 29.700 0.088 0.000 0.748 273 E HN 0.315 nan 8.360 nan 0.000 0.449 274 K N -0.322 120.162 120.400 0.141 0.000 2.057 274 K HA -0.180 4.171 4.320 0.052 0.000 0.207 274 K C 2.057 178.754 176.600 0.162 0.000 1.049 274 K CA 1.335 57.695 56.287 0.121 0.000 0.931 274 K CB -0.298 32.259 32.500 0.094 0.000 0.714 274 K HN 0.110 nan 8.250 nan 0.000 0.440 275 F N 2.372 122.376 119.950 0.090 0.000 2.102 275 F HA -0.208 4.351 4.527 0.052 0.000 0.298 275 F C 1.700 177.564 175.800 0.107 0.000 1.105 275 F CA 1.816 59.883 58.000 0.112 0.000 1.239 275 F CB -0.211 38.885 39.000 0.160 0.000 0.991 275 F HN 0.126 nan 8.300 nan 0.000 0.474 276 D N 0.286 120.857 120.400 0.285 0.000 2.144 276 D HA -0.203 4.468 4.640 0.052 0.000 0.199 276 D C 2.194 178.568 176.300 0.124 0.000 0.984 276 D CA 1.228 55.319 54.000 0.152 0.000 0.834 276 D CB -0.388 40.437 40.800 0.041 0.000 0.955 276 D HN 0.338 nan 8.370 nan 0.000 0.465 277 K N -0.028 120.430 120.400 0.097 0.000 2.025 277 K HA -0.186 4.165 4.320 0.052 0.000 0.207 277 K C 2.230 178.849 176.600 0.032 0.000 1.049 277 K CA 1.069 57.392 56.287 0.060 0.000 0.933 277 K CB -0.109 32.422 32.500 0.051 0.000 0.714 277 K HN 0.186 nan 8.250 nan 0.000 0.438 278 H N -0.416 118.600 119.070 -0.089 0.000 2.387 278 H HA -0.188 4.399 4.556 0.052 0.000 0.299 278 H C 1.886 177.073 175.328 -0.234 0.000 1.090 278 H CA 1.884 57.817 56.048 -0.192 0.000 1.332 278 H CB -0.245 29.359 29.762 -0.263 0.000 1.386 278 H HN 0.337 nan 8.280 nan 0.000 0.516 279 Y N 1.811 121.990 120.300 -0.202 0.000 2.097 279 Y HA -0.204 4.377 4.550 0.052 0.000 0.282 279 Y C 2.906 178.745 175.900 -0.101 0.000 1.152 279 Y CA 2.251 60.274 58.100 -0.129 0.000 1.136 279 Y CB -0.248 38.203 38.460 -0.016 0.000 0.975 279 Y HN 0.223 nan 8.280 nan 0.000 0.498 280 E N 0.393 120.665 120.200 0.121 0.000 2.085 280 E HA -0.292 4.089 4.350 0.052 0.000 0.194 280 E C 1.916 178.454 176.600 -0.104 0.000 0.994 280 E CA 1.997 58.424 56.400 0.044 0.000 0.801 280 E CB -0.177 29.565 29.700 0.070 0.000 0.743 280 E HN 0.725 nan 8.360 nan 0.000 0.453 281 Q N -0.470 119.224 119.800 -0.178 0.000 2.124 281 Q HA -0.166 4.206 4.340 0.052 0.000 0.202 281 Q C 2.277 178.104 176.000 -0.289 0.000 0.977 281 Q CA 1.224 56.894 55.803 -0.222 0.000 0.850 281 Q CB -0.042 28.536 28.738 -0.267 0.000 0.901 281 Q HN 0.251 nan 8.270 nan 0.000 0.429 282 Q N -0.515 119.023 119.800 -0.437 0.000 2.187 282 Q HA 0.027 4.398 4.340 0.052 0.000 0.199 282 Q C 1.693 177.539 176.000 -0.256 0.000 0.957 282 Q CA 0.929 56.477 55.803 -0.426 0.000 0.857 282 Q CB 0.220 28.532 28.738 -0.711 0.000 0.929 282 Q HN 0.428 nan 8.270 nan 0.000 0.453 283 M N 0.316 119.746 119.600 -0.282 0.000 2.337 283 M HA 0.078 4.589 4.480 0.052 0.000 0.256 283 M C 1.654 177.902 176.300 -0.086 0.000 1.075 283 M CA 0.396 55.580 55.300 -0.194 0.000 1.024 283 M CB -0.156 32.234 32.600 -0.351 0.000 1.429 283 M HN 0.155 nan 8.290 nan 0.000 0.497 284 K N 0.979 121.334 120.400 -0.074 0.000 2.160 284 K HA -0.125 4.227 4.320 0.052 0.000 0.206 284 K C 1.163 177.752 176.600 -0.019 0.000 1.047 284 K CA 1.981 58.252 56.287 -0.027 0.000 0.930 284 K CB -0.566 31.917 32.500 -0.029 0.000 0.720 284 K HN 0.312 nan 8.250 nan 0.000 0.450 285 E N 1.524 121.705 120.200 -0.032 0.000 2.335 285 E HA 0.109 4.490 4.350 0.052 0.000 0.191 285 E C -0.044 176.555 176.600 -0.001 0.000 1.077 285 E CA 0.060 56.450 56.400 -0.016 0.000 1.010 285 E CB 0.233 29.919 29.700 -0.024 0.000 1.141 285 E HN 0.366 nan 8.360 nan 0.000 0.452 286 S N -0.967 114.729 115.700 -0.006 0.000 2.548 286 S HA 0.399 4.900 4.470 0.052 0.000 0.286 286 S C 1.181 175.770 174.600 -0.019 0.000 1.098 286 S CA 0.218 58.415 58.200 -0.004 0.000 0.930 286 S CB 1.756 64.923 63.200 -0.054 0.000 1.070 286 S HN 0.439 nan 8.310 nan 0.000 0.480 287 T N 1.857 116.432 114.554 0.035 0.000 3.113 287 T HA 0.149 4.531 4.350 0.052 0.000 0.256 287 T C 0.687 175.263 174.700 -0.206 0.000 1.131 287 T CA -0.015 62.119 62.100 0.056 0.000 1.074 287 T CB -0.389 68.638 68.868 0.266 0.000 0.944 287 T HN 0.382 nan 8.240 nan 0.000 0.516 288 L N 2.426 123.233 121.223 -0.695 0.000 2.462 288 L HA 0.379 4.751 4.340 0.052 0.000 0.272 288 L C -0.566 176.074 176.870 -0.382 0.000 1.166 288 L CA 0.320 54.439 54.840 -1.202 0.000 0.880 288 L CB 0.033 41.361 42.059 -1.218 0.000 1.142 288 L HN -0.026 nan 8.230 nan 0.000 0.473 289 K N 5.710 125.916 120.400 -0.323 0.000 2.471 289 K HA 0.405 4.757 4.320 0.052 0.000 0.252 289 K C -0.943 175.581 176.600 -0.127 0.000 0.938 289 K CA -0.342 55.917 56.287 -0.047 0.000 0.796 289 K CB 1.513 33.982 32.500 -0.052 0.000 1.161 289 K HN 0.353 nan 8.250 nan 0.000 0.425 290 F N 0.000 120.004 119.950 0.090 0.000 2.286 290 F HA 0.000 4.558 4.527 0.052 0.000 0.279 290 F CA 0.000 58.056 58.000 0.093 0.000 1.383 290 F CB 0.000 39.161 39.000 0.268 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574