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 3mv3_1_F DATA FIRST_RESID 2 DATA SEQUENCE DYFNIKQNYY TGNFVQCLQE IEKFSKVTDN TLLFYKAKTL LALGQYQSQD DATA SEQUENCE PTSKLGKVLD LYVQFLDTKN IEELENLLKD KQNSPYELYL LATAQAILGD DATA SEQUENCE LDKSLETCVE GIDNDEAEGT TELLLLAIEV ALLNNNVSTA STIFDNYTNA DATA SEQUENCE IEDTVSGDNE XILNLAESYI KFATNKETAT SNFYYYEELS QTFPTWKTQL DATA SEQUENCE GLLNLHLQQR NIAEAQGIVE LLLSDYYSVE QKENAVLYKP TFLANQITLA DATA SEQUENCE LXQGLDTEDL TNQLVKLDHE HAFIKHHQEI DAKFDELVRK YD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.307 176.300 0.011 0.000 2.045 2 D CA 0.000 53.888 54.000 -0.187 0.000 0.868 2 D CB 0.000 40.438 40.800 -0.603 0.000 0.688 3 Y N 2.208 122.615 120.300 0.179 0.000 2.955 3 Y HA 0.394 4.944 4.550 -0.000 0.000 0.386 3 Y C 1.086 177.019 175.900 0.054 0.000 1.069 3 Y CA -1.048 57.087 58.100 0.058 0.000 1.764 3 Y CB -1.354 36.911 38.460 -0.324 0.000 1.646 3 Y HN 0.033 nan 8.280 nan 0.000 0.486 4 F N 1.207 121.259 119.950 0.170 0.000 2.451 4 F HA -0.094 4.433 4.527 0.000 0.000 0.299 4 F C 1.389 177.266 175.800 0.128 0.000 1.101 4 F CA 1.218 59.294 58.000 0.126 0.000 1.436 4 F CB 0.041 39.097 39.000 0.093 0.000 1.074 4 F HN 0.187 nan 8.300 nan 0.000 0.553 5 N N 0.998 119.822 118.700 0.206 0.000 2.109 5 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 5 N C 1.798 177.324 175.510 0.026 0.000 1.034 5 N CA 1.837 54.956 53.050 0.116 0.000 0.846 5 N CB -0.419 38.196 38.487 0.213 0.000 1.010 5 N HN 0.259 nan 8.380 nan 0.000 0.425 6 I N 1.868 122.458 120.570 0.033 0.000 2.194 6 I HA -0.238 3.932 4.170 -0.000 0.000 0.246 6 I C 2.218 178.308 176.117 -0.045 0.000 1.093 6 I CA 1.303 62.583 61.300 -0.034 0.000 1.355 6 I CB -0.426 37.463 38.000 -0.184 0.000 1.046 6 I HN 0.074 nan 8.210 nan 0.000 0.413 7 K N -0.004 120.319 120.400 -0.128 0.000 1.984 7 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 7 K C 2.193 178.866 176.600 0.122 0.000 1.046 7 K CA 1.474 57.772 56.287 0.018 0.000 0.934 7 K CB -0.316 32.143 32.500 -0.069 0.000 0.717 7 K HN 0.315 nan 8.250 nan 0.000 0.438 8 Q N 0.703 120.369 119.800 -0.224 0.000 2.376 8 Q HA -0.170 4.170 4.340 -0.000 0.000 0.211 8 Q C 1.266 177.126 176.000 -0.233 0.000 0.986 8 Q CA 1.244 56.861 55.803 -0.311 0.000 0.886 8 Q CB 0.117 28.498 28.738 -0.594 0.000 0.927 8 Q HN 0.237 nan 8.270 nan 0.000 0.457 9 N N -1.022 117.635 118.700 -0.071 0.000 2.405 9 N HA -0.077 4.663 4.740 -0.000 0.000 0.175 9 N C 0.996 176.467 175.510 -0.065 0.000 1.051 9 N CA 0.456 53.466 53.050 -0.067 0.000 0.899 9 N CB 0.007 38.524 38.487 0.050 0.000 1.000 9 N HN 0.337 nan 8.380 nan 0.000 0.451 10 Y N 0.819 121.098 120.300 -0.034 0.000 2.153 10 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 10 Y C 1.358 177.139 175.900 -0.198 0.000 1.119 10 Y CA 1.451 59.519 58.100 -0.054 0.000 1.116 10 Y CB -0.549 37.951 38.460 0.066 0.000 1.004 10 Y HN -0.067 nan 8.280 nan 0.000 0.501 11 Y N 0.279 120.632 120.300 0.089 0.000 2.680 11 Y HA -0.088 4.462 4.550 0.000 0.000 0.303 11 Y C 2.151 177.957 175.900 -0.157 0.000 1.166 11 Y CA 1.251 59.357 58.100 0.010 0.000 1.344 11 Y CB -0.704 37.829 38.460 0.122 0.000 1.002 11 Y HN 0.281 nan 8.280 nan 0.000 0.537 12 T N -5.971 108.438 114.554 -0.242 0.000 2.990 12 T HA 0.438 4.788 4.350 -0.000 0.000 0.250 12 T C 1.815 176.323 174.700 -0.320 0.000 1.041 12 T CA 0.454 62.343 62.100 -0.351 0.000 1.010 12 T CB 0.391 68.827 68.868 -0.721 0.000 1.003 12 T HN 0.309 nan 8.240 nan 0.000 0.499 13 G N 2.855 111.360 108.800 -0.492 0.000 2.179 13 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 13 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 13 G C -0.064 174.251 174.900 -0.976 0.000 0.990 13 G CA -0.182 44.487 45.100 -0.718 0.000 0.646 13 G HN 0.789 nan 8.290 nan 0.000 0.517 14 N N 0.703 119.028 118.700 -0.626 0.000 2.801 14 N HA 0.446 5.186 4.740 -0.000 0.000 0.235 14 N C 0.843 176.128 175.510 -0.374 0.000 1.069 14 N CA -0.684 52.136 53.050 -0.383 0.000 0.946 14 N CB 0.406 38.854 38.487 -0.064 0.000 1.212 14 N HN 0.109 nan 8.380 nan 0.000 0.509 15 F N 0.590 120.572 119.950 0.054 0.000 2.234 15 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 15 F C 2.359 178.202 175.800 0.072 0.000 1.087 15 F CA 0.255 58.295 58.000 0.066 0.000 1.340 15 F CB -0.376 38.653 39.000 0.047 0.000 1.031 15 F HN 0.139 nan 8.300 nan 0.000 0.500 16 V N 0.418 120.437 119.914 0.174 0.000 2.222 16 V HA -0.421 3.699 4.120 -0.000 0.000 0.252 16 V C 2.358 178.514 176.094 0.104 0.000 1.060 16 V CA 2.538 64.912 62.300 0.123 0.000 1.027 16 V CB -1.320 30.552 31.823 0.082 0.000 0.644 16 V HN 0.429 nan 8.190 nan 0.000 0.448 17 Q N -0.666 119.185 119.800 0.084 0.000 2.083 17 Q HA -0.199 4.141 4.340 -0.000 0.000 0.198 17 Q C 2.358 178.421 176.000 0.105 0.000 0.969 17 Q CA 1.984 57.842 55.803 0.090 0.000 0.838 17 Q CB -0.466 28.328 28.738 0.094 0.000 0.900 17 Q HN 0.702 nan 8.270 nan 0.000 0.436 18 C N 0.472 119.836 119.300 0.106 0.000 2.385 18 C HA -0.211 4.249 4.460 -0.000 0.000 0.275 18 C C 2.545 177.619 174.990 0.140 0.000 1.199 18 C CA 1.385 60.486 59.018 0.138 0.000 1.782 18 C CB -1.288 26.579 27.740 0.213 0.000 2.068 18 C HN 0.756 nan 8.230 nan 0.000 0.471 19 L N 0.477 121.787 121.223 0.145 0.000 2.027 19 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 19 L C 2.740 179.669 176.870 0.098 0.000 1.074 19 L CA 1.981 56.891 54.840 0.117 0.000 0.745 19 L CB -0.705 41.423 42.059 0.115 0.000 0.898 19 L HN 0.405 nan 8.230 nan 0.000 0.433 20 Q N -0.483 119.376 119.800 0.098 0.000 2.439 20 Q HA -0.173 4.167 4.340 -0.000 0.000 0.211 20 Q C 1.703 177.770 176.000 0.111 0.000 0.978 20 Q CA 0.913 56.772 55.803 0.094 0.000 0.897 20 Q CB 0.044 28.833 28.738 0.084 0.000 0.956 20 Q HN 0.535 nan 8.270 nan 0.000 0.483 21 E N 0.018 120.289 120.200 0.118 0.000 2.371 21 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 21 E C 1.526 178.222 176.600 0.160 0.000 1.012 21 E CA 0.539 57.025 56.400 0.143 0.000 0.860 21 E CB 0.386 30.163 29.700 0.128 0.000 0.811 21 E HN 0.469 nan 8.360 nan 0.000 0.502 22 I N 0.407 121.041 120.570 0.108 0.000 3.462 22 I HA -0.044 4.126 4.170 -0.000 0.000 0.290 22 I C 1.881 178.088 176.117 0.150 0.000 1.236 22 I CA 0.150 61.492 61.300 0.071 0.000 1.418 22 I CB 0.011 38.011 38.000 0.001 0.000 1.102 22 I HN -0.139 nan 8.210 nan 0.000 0.441 23 E N 2.178 122.457 120.200 0.131 0.000 2.153 23 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 23 E C 1.853 178.544 176.600 0.152 0.000 0.988 23 E CA 1.038 57.508 56.400 0.117 0.000 0.811 23 E CB -0.189 29.564 29.700 0.090 0.000 0.746 23 E HN 0.525 nan 8.360 nan 0.000 0.466 24 K N 0.139 120.658 120.400 0.198 0.000 2.152 24 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 24 K C 0.961 177.685 176.600 0.208 0.000 1.048 24 K CA 0.707 57.111 56.287 0.195 0.000 0.933 24 K CB -0.190 32.447 32.500 0.229 0.000 0.721 24 K HN 0.028 nan 8.250 nan 0.000 0.447 25 F N 2.320 122.308 119.950 0.063 0.000 2.913 25 F HA 0.091 4.618 4.527 -0.000 0.000 0.306 25 F C 0.171 175.999 175.800 0.047 0.000 1.205 25 F CA -0.455 57.585 58.000 0.066 0.000 1.359 25 F CB -0.710 38.345 39.000 0.092 0.000 1.260 25 F HN -0.243 nan 8.300 nan 0.000 0.545 26 S N 1.660 117.441 115.700 0.134 0.000 4.176 26 S HA -0.249 4.221 4.470 -0.000 0.000 0.501 26 S C 1.130 175.784 174.600 0.090 0.000 0.996 26 S CA 0.384 58.636 58.200 0.087 0.000 1.361 26 S CB -0.590 62.635 63.200 0.042 0.000 0.860 26 S HN 0.575 nan 8.310 nan 0.000 0.534 27 K N 1.599 122.053 120.400 0.090 0.000 3.333 27 K HA -0.216 4.103 4.320 -0.000 0.000 0.267 27 K C -0.647 176.002 176.600 0.083 0.000 0.863 27 K CA 0.172 56.504 56.287 0.074 0.000 0.646 27 K CB -1.120 31.407 32.500 0.045 0.000 1.499 27 K HN 0.420 nan 8.250 nan 0.000 0.461 28 V N 2.641 122.633 119.914 0.131 0.000 2.284 28 V HA 0.025 4.145 4.120 -0.000 0.000 0.260 28 V C 0.401 176.568 176.094 0.123 0.000 1.084 28 V CA -0.281 62.101 62.300 0.136 0.000 0.894 28 V CB 1.150 33.100 31.823 0.211 0.000 1.119 28 V HN 0.267 nan 8.190 nan 0.000 0.484 29 T N 4.536 119.134 114.554 0.072 0.000 2.751 29 T HA 0.052 4.402 4.350 -0.000 0.000 0.279 29 T C -0.068 174.657 174.700 0.042 0.000 0.941 29 T CA 0.636 62.763 62.100 0.044 0.000 1.192 29 T CB -0.199 68.683 68.868 0.024 0.000 0.883 29 T HN 0.712 nan 8.240 nan 0.000 0.534 30 D N 2.555 122.970 120.400 0.025 0.000 2.738 30 D HA 0.245 4.885 4.640 -0.000 0.000 0.237 30 D C 0.810 177.070 176.300 -0.067 0.000 1.123 30 D CA -0.753 53.253 54.000 0.010 0.000 0.856 30 D CB 1.229 42.068 40.800 0.065 0.000 1.552 30 D HN 0.140 nan 8.370 nan 0.000 0.480 31 N N 1.227 119.862 118.700 -0.109 0.000 2.069 31 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 31 N C 1.431 176.749 175.510 -0.320 0.000 1.031 31 N CA 1.517 54.440 53.050 -0.211 0.000 0.852 31 N CB -0.267 38.054 38.487 -0.276 0.000 1.018 31 N HN 0.499 nan 8.380 nan 0.000 0.423 32 T N 2.319 116.662 114.554 -0.352 0.000 2.684 32 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 32 T C 2.223 176.809 174.700 -0.190 0.000 1.036 32 T CA 0.756 62.664 62.100 -0.320 0.000 1.148 32 T CB -0.352 68.333 68.868 -0.306 0.000 0.863 32 T HN 0.139 nan 8.240 nan 0.000 0.436 33 L N 0.451 121.502 121.223 -0.286 0.000 2.042 33 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 33 L C 2.510 179.323 176.870 -0.094 0.000 1.076 33 L CA 1.044 55.730 54.840 -0.256 0.000 0.749 33 L CB -0.480 41.463 42.059 -0.192 0.000 0.893 33 L HN 0.275 nan 8.230 nan 0.000 0.432 34 L N -1.130 120.052 121.223 -0.068 0.000 1.976 34 L HA -0.279 4.061 4.340 -0.000 0.000 0.209 34 L C 2.602 179.467 176.870 -0.009 0.000 1.071 34 L CA 1.708 56.527 54.840 -0.035 0.000 0.746 34 L CB -0.399 41.636 42.059 -0.040 0.000 0.890 34 L HN 0.180 nan 8.230 nan 0.000 0.432 35 F N 0.572 120.411 119.950 -0.185 0.000 2.024 35 F HA -0.377 4.150 4.527 -0.000 0.000 0.296 35 F C 2.345 177.984 175.800 -0.268 0.000 1.137 35 F CA 2.356 60.221 58.000 -0.226 0.000 1.200 35 F CB -1.038 37.822 39.000 -0.232 0.000 0.954 35 F HN 0.097 nan 8.300 nan 0.000 0.497 36 Y N 0.209 120.406 120.300 -0.171 0.000 2.207 36 Y HA -0.233 4.317 4.550 -0.000 0.000 0.287 36 Y C 2.585 178.338 175.900 -0.245 0.000 1.156 36 Y CA 1.982 59.877 58.100 -0.341 0.000 1.182 36 Y CB -0.816 37.495 38.460 -0.248 0.000 0.979 36 Y HN 0.145 nan 8.280 nan 0.000 0.521 37 K N 0.223 120.610 120.400 -0.022 0.000 1.985 37 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 37 K C 2.390 178.966 176.600 -0.039 0.000 1.047 37 K CA 1.293 57.568 56.287 -0.020 0.000 0.932 37 K CB -0.416 32.067 32.500 -0.027 0.000 0.716 37 K HN 0.203 nan 8.250 nan 0.000 0.439 38 A N 1.292 124.074 122.820 -0.063 0.000 1.873 38 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 38 A C 2.067 179.630 177.584 -0.036 0.000 1.193 38 A CA 2.191 54.246 52.037 0.029 0.000 0.629 38 A CB -0.607 18.406 19.000 0.021 0.000 0.826 38 A HN 0.369 nan 8.150 nan 0.000 0.447 39 K N -1.313 118.901 120.400 -0.311 0.000 2.097 39 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 39 K C 2.088 178.624 176.600 -0.107 0.000 1.049 39 K CA 1.801 57.859 56.287 -0.381 0.000 0.933 39 K CB -0.236 31.758 32.500 -0.843 0.000 0.717 39 K HN 0.558 nan 8.250 nan 0.000 0.442 40 T N 1.524 116.081 114.554 0.006 0.000 2.857 40 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 40 T C 1.572 176.293 174.700 0.035 0.000 1.048 40 T CA 0.530 62.721 62.100 0.152 0.000 1.139 40 T CB 0.016 69.032 68.868 0.247 0.000 0.874 40 T HN 0.064 nan 8.240 nan 0.000 0.455 41 L N 1.086 122.334 121.223 0.042 0.000 2.046 41 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 41 L C 2.405 179.316 176.870 0.068 0.000 1.077 41 L CA 1.385 56.262 54.840 0.062 0.000 0.747 41 L CB -1.009 41.094 42.059 0.072 0.000 0.896 41 L HN 0.302 nan 8.230 nan 0.000 0.432 42 L N 0.134 121.386 121.223 0.049 0.000 2.056 42 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 42 L C 2.503 179.262 176.870 -0.185 0.000 1.078 42 L CA 1.886 56.690 54.840 -0.060 0.000 0.749 42 L CB -0.908 41.040 42.059 -0.184 0.000 0.901 42 L HN 0.213 nan 8.230 nan 0.000 0.433 43 A N -0.677 121.953 122.820 -0.317 0.000 2.178 43 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 43 A C 1.275 178.561 177.584 -0.497 0.000 1.157 43 A CA 0.609 52.245 52.037 -0.669 0.000 0.689 43 A CB -0.230 17.918 19.000 -1.421 0.000 0.787 43 A HN 0.436 nan 8.150 nan 0.000 0.465 44 L N -4.089 117.004 121.223 -0.217 0.000 2.293 44 L HA 0.517 4.857 4.340 -0.000 0.000 0.264 44 L C 2.039 178.873 176.870 -0.059 0.000 1.029 44 L CA -0.406 54.383 54.840 -0.086 0.000 0.897 44 L CB 0.318 42.385 42.059 0.012 0.000 1.497 44 L HN 0.211 nan 8.230 nan 0.000 0.495 45 G N -0.190 108.593 108.800 -0.028 0.000 2.656 45 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.223 45 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.223 45 G C 0.261 175.149 174.900 -0.019 0.000 1.130 45 G CA 1.435 46.520 45.100 -0.027 0.000 0.758 45 G HN 0.720 nan 8.290 nan 0.000 0.608 46 Q N -2.895 116.904 119.800 -0.002 0.000 2.574 46 Q HA 0.445 4.785 4.340 -0.000 0.000 0.265 46 Q C -1.716 174.318 176.000 0.057 0.000 0.975 46 Q CA -1.140 54.678 55.803 0.025 0.000 0.923 46 Q CB 0.801 29.545 28.738 0.010 0.000 1.518 46 Q HN 0.200 nan 8.270 nan 0.000 0.401 47 Y N 1.922 122.193 120.300 -0.049 0.000 2.320 47 Y HA 0.413 4.963 4.550 -0.000 0.000 0.324 47 Y C -0.881 175.000 175.900 -0.032 0.000 1.190 47 Y CA -0.134 57.938 58.100 -0.047 0.000 1.215 47 Y CB 1.595 40.025 38.460 -0.049 0.000 1.221 47 Y HN 0.586 nan 8.280 nan 0.000 0.486 48 Q N 4.497 123.790 119.800 -0.844 0.000 2.695 48 Q HA 0.172 4.512 4.340 -0.000 0.000 0.246 48 Q C -0.751 174.768 176.000 -0.803 0.000 0.961 48 Q CA -0.473 54.964 55.803 -0.610 0.000 0.708 48 Q CB 1.249 29.811 28.738 -0.292 0.000 1.282 48 Q HN 0.851 nan 8.270 nan 0.000 0.482 49 S N 1.277 116.496 115.700 -0.802 0.000 2.885 49 S HA -0.094 4.376 4.470 -0.000 0.000 0.334 49 S C 0.962 175.431 174.600 -0.218 0.000 1.224 49 S CA 0.322 58.305 58.200 -0.362 0.000 1.080 49 S CB 0.677 63.881 63.200 0.007 0.000 0.801 49 S HN 0.480 nan 8.310 nan 0.000 0.510 50 Q N 1.663 121.359 119.800 -0.172 0.000 2.123 50 Q HA 0.015 4.355 4.340 -0.000 0.000 0.196 50 Q C -0.197 175.772 176.000 -0.052 0.000 0.958 50 Q CA 1.090 56.828 55.803 -0.107 0.000 0.841 50 Q CB 0.000 28.680 28.738 -0.096 0.000 0.915 50 Q HN 1.019 nan 8.270 nan 0.000 0.455 51 D N -1.020 119.365 120.400 -0.025 0.000 2.891 51 D HA 0.110 4.749 4.640 -0.000 0.000 0.224 51 D C -2.640 173.667 176.300 0.011 0.000 1.321 51 D CA -1.915 52.080 54.000 -0.007 0.000 0.929 51 D CB 1.545 42.341 40.800 -0.006 0.000 1.551 51 D HN -0.166 nan 8.370 nan 0.000 0.574 52 P HA 0.085 nan 4.420 nan 0.000 0.257 52 P C 0.664 177.979 177.300 0.025 0.000 1.325 52 P CA 0.025 63.143 63.100 0.030 0.000 0.850 52 P CB 0.376 32.095 31.700 0.031 0.000 1.324 53 T N -1.437 113.128 114.554 0.018 0.000 2.894 53 T HA 0.003 4.353 4.350 -0.000 0.000 0.258 53 T C 1.002 175.712 174.700 0.017 0.000 1.043 53 T CA 0.642 62.751 62.100 0.015 0.000 1.141 53 T CB -0.495 68.379 68.868 0.010 0.000 0.873 53 T HN 0.131 nan 8.240 nan 0.000 0.449 54 S N 2.090 117.799 115.700 0.016 0.000 2.516 54 S HA 0.141 4.611 4.470 -0.000 0.000 0.282 54 S C 0.507 175.121 174.600 0.023 0.000 1.286 54 S CA -0.226 57.983 58.200 0.015 0.000 1.066 54 S CB 0.554 63.760 63.200 0.009 0.000 0.884 54 S HN 0.297 nan 8.310 nan 0.000 0.491 55 K N 1.974 122.388 120.400 0.022 0.000 3.358 55 K HA 0.077 4.397 4.320 -0.000 0.000 0.297 55 K C 0.414 177.035 176.600 0.034 0.000 1.064 55 K CA 0.089 56.393 56.287 0.028 0.000 1.144 55 K CB -0.277 32.237 32.500 0.025 0.000 1.289 55 K HN 0.524 nan 8.250 nan 0.000 0.372 56 L N -4.062 117.183 121.223 0.037 0.000 1.654 56 L HA 0.231 4.571 4.340 -0.000 0.000 0.132 56 L C 1.620 178.525 176.870 0.058 0.000 1.375 56 L CA 0.825 55.694 54.840 0.048 0.000 1.120 56 L CB -0.504 41.566 42.059 0.018 0.000 2.321 56 L HN 0.049 nan 8.230 nan 0.000 0.472 57 G N 0.385 109.211 108.800 0.042 0.000 2.470 57 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 57 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 57 G C 1.429 176.372 174.900 0.071 0.000 1.121 57 G CA 0.938 46.070 45.100 0.053 0.000 0.766 57 G HN 0.402 nan 8.290 nan 0.000 0.553 58 K N 0.076 120.512 120.400 0.060 0.000 2.228 58 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 58 K C 2.398 179.046 176.600 0.080 0.000 1.051 58 K CA 0.515 56.840 56.287 0.065 0.000 0.960 58 K CB 0.015 32.544 32.500 0.048 0.000 0.743 58 K HN 0.209 nan 8.250 nan 0.000 0.458 59 V N 1.717 121.680 119.914 0.081 0.000 2.283 59 V HA -0.238 3.882 4.120 -0.000 0.000 0.243 59 V C 2.263 178.428 176.094 0.119 0.000 1.039 59 V CA 1.422 63.779 62.300 0.095 0.000 1.016 59 V CB -0.420 31.461 31.823 0.096 0.000 0.650 59 V HN 0.277 nan 8.190 nan 0.000 0.449 60 L N 0.161 121.445 121.223 0.102 0.000 2.021 60 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 60 L C 2.343 179.286 176.870 0.122 0.000 1.074 60 L CA 2.004 56.888 54.840 0.073 0.000 0.760 60 L CB -0.954 41.152 42.059 0.078 0.000 0.889 60 L HN 0.344 nan 8.230 nan 0.000 0.433 61 D N -0.007 120.498 120.400 0.175 0.000 2.116 61 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 61 D C 2.344 178.725 176.300 0.134 0.000 0.998 61 D CA 1.203 55.319 54.000 0.193 0.000 0.836 61 D CB -0.288 40.607 40.800 0.158 0.000 0.951 61 D HN 0.216 nan 8.370 nan 0.000 0.449 62 L N -0.501 120.799 121.223 0.128 0.000 1.989 62 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 62 L C 2.356 179.321 176.870 0.158 0.000 1.071 62 L CA 1.381 56.293 54.840 0.121 0.000 0.749 62 L CB -0.579 41.542 42.059 0.103 0.000 0.890 62 L HN 0.146 nan 8.230 nan 0.000 0.431 63 Y N 0.429 120.744 120.300 0.024 0.000 2.102 63 Y HA -0.330 4.220 4.550 -0.000 0.000 0.280 63 Y C 2.384 178.319 175.900 0.058 0.000 1.178 63 Y CA 2.253 60.367 58.100 0.023 0.000 1.146 63 Y CB -0.234 38.203 38.460 -0.040 0.000 0.968 63 Y HN -0.084 nan 8.280 nan 0.000 0.504 64 V N 0.721 120.757 119.914 0.205 0.000 2.358 64 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 64 V C 2.344 178.428 176.094 -0.017 0.000 1.047 64 V CA 2.174 64.474 62.300 0.000 0.000 1.035 64 V CB -1.098 30.531 31.823 -0.323 0.000 0.658 64 V HN 0.517 nan 8.190 nan 0.000 0.452 65 Q N -0.260 119.558 119.800 0.030 0.000 2.135 65 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 65 Q C 2.126 178.118 176.000 -0.013 0.000 0.981 65 Q CA 2.123 57.935 55.803 0.015 0.000 0.856 65 Q CB -0.285 28.480 28.738 0.046 0.000 0.902 65 Q HN 0.642 nan 8.270 nan 0.000 0.425 66 F N 0.848 120.726 119.950 -0.120 0.000 2.069 66 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 66 F C 1.628 177.311 175.800 -0.196 0.000 1.113 66 F CA 1.276 59.175 58.000 -0.169 0.000 1.214 66 F CB -0.488 38.358 39.000 -0.256 0.000 0.978 66 F HN 0.138 nan 8.300 nan 0.000 0.474 67 L N 0.583 121.630 121.223 -0.293 0.000 2.270 67 L HA -0.254 4.086 4.340 -0.000 0.000 0.217 67 L C 1.568 178.238 176.870 -0.333 0.000 1.107 67 L CA 1.753 56.381 54.840 -0.353 0.000 0.772 67 L CB -0.993 40.968 42.059 -0.164 0.000 0.902 67 L HN 0.242 nan 8.230 nan 0.000 0.439 68 D N -1.140 119.104 120.400 -0.259 0.000 2.370 68 D HA 0.105 4.745 4.640 -0.000 0.000 0.230 68 D C 0.480 176.651 176.300 -0.215 0.000 1.143 68 D CA 0.607 54.490 54.000 -0.195 0.000 0.834 68 D CB 0.326 41.054 40.800 -0.119 0.000 0.944 68 D HN 0.426 nan 8.370 nan 0.000 0.504 69 T N -2.928 111.423 114.554 -0.339 0.000 2.651 69 T HA 0.298 4.648 4.350 -0.000 0.000 0.279 69 T C 0.156 174.565 174.700 -0.485 0.000 1.447 69 T CA -0.701 61.215 62.100 -0.306 0.000 1.056 69 T CB 1.584 70.327 68.868 -0.208 0.000 1.904 69 T HN -0.193 nan 8.240 nan 0.000 0.437 70 K N 1.277 121.458 120.400 -0.366 0.000 2.684 70 K HA 0.234 4.554 4.320 -0.000 0.000 0.189 70 K C -0.690 175.862 176.600 -0.080 0.000 1.154 70 K CA -0.376 55.717 56.287 -0.323 0.000 1.109 70 K CB 0.347 32.752 32.500 -0.159 0.000 0.826 70 K HN 0.576 nan 8.250 nan 0.000 0.501 71 N N 1.540 120.207 118.700 -0.055 0.000 2.457 71 N HA 0.125 4.864 4.740 -0.000 0.000 0.250 71 N C 0.266 175.920 175.510 0.240 0.000 0.982 71 N CA -0.426 52.671 53.050 0.078 0.000 0.941 71 N CB 0.869 39.370 38.487 0.024 0.000 1.120 71 N HN -0.041 nan 8.380 nan 0.000 0.505 72 I N -0.328 120.388 120.570 0.243 0.000 3.749 72 I HA 0.016 4.186 4.170 -0.000 0.000 0.314 72 I C 1.496 177.657 176.117 0.072 0.000 1.267 72 I CA -0.305 61.091 61.300 0.160 0.000 1.169 72 I CB -0.743 37.279 38.000 0.035 0.000 1.009 72 I HN 0.336 nan 8.210 nan 0.000 0.444 73 E N 2.241 122.487 120.200 0.076 0.000 1.963 73 E HA -0.293 4.057 4.350 -0.000 0.000 0.215 73 E C 1.597 178.219 176.600 0.037 0.000 0.993 73 E CA 1.816 58.243 56.400 0.045 0.000 0.880 73 E CB -0.810 28.913 29.700 0.039 0.000 0.811 73 E HN 0.570 nan 8.360 nan 0.000 0.539 74 E N 0.933 121.157 120.200 0.041 0.000 2.187 74 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 74 E C 2.262 178.884 176.600 0.036 0.000 1.004 74 E CA 0.754 57.177 56.400 0.037 0.000 0.813 74 E CB -0.246 29.479 29.700 0.041 0.000 0.736 74 E HN 0.224 nan 8.360 nan 0.000 0.468 75 L N 0.824 122.071 121.223 0.040 0.000 1.937 75 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 75 L C 2.604 179.476 176.870 0.003 0.000 1.077 75 L CA 1.693 56.545 54.840 0.021 0.000 0.758 75 L CB -0.233 41.817 42.059 -0.015 0.000 0.888 75 L HN 0.148 nan 8.230 nan 0.000 0.433 76 E N -0.391 119.802 120.200 -0.011 0.000 2.110 76 E HA -0.281 4.068 4.350 -0.000 0.000 0.193 76 E C 1.832 178.433 176.600 0.003 0.000 0.988 76 E CA 1.505 57.898 56.400 -0.012 0.000 0.804 76 E CB 0.036 29.725 29.700 -0.019 0.000 0.745 76 E HN 0.435 nan 8.360 nan 0.000 0.458 77 N N 0.456 119.163 118.700 0.010 0.000 2.025 77 N HA -0.144 4.596 4.740 -0.000 0.000 0.194 77 N C 1.197 176.716 175.510 0.015 0.000 1.044 77 N CA 1.082 54.140 53.050 0.013 0.000 0.851 77 N CB -0.134 38.363 38.487 0.016 0.000 1.036 77 N HN 0.080 nan 8.380 nan 0.000 0.422 78 L N 0.617 121.852 121.223 0.020 0.000 2.855 78 L HA 0.098 4.437 4.340 -0.000 0.000 0.257 78 L C 1.038 177.922 176.870 0.023 0.000 1.206 78 L CA 0.159 55.013 54.840 0.022 0.000 1.042 78 L CB -0.212 41.864 42.059 0.028 0.000 1.321 78 L HN 0.383 nan 8.230 nan 0.000 0.417 79 L N -2.281 118.954 121.223 0.019 0.000 2.481 79 L HA 0.195 4.535 4.340 -0.000 0.000 0.253 79 L C 0.665 177.544 176.870 0.015 0.000 1.071 79 L CA -0.062 54.790 54.840 0.020 0.000 1.189 79 L CB 0.542 42.614 42.059 0.020 0.000 2.356 79 L HN 0.034 nan 8.230 nan 0.000 0.545 80 K N 1.438 121.844 120.400 0.010 0.000 2.319 80 K HA 0.039 4.359 4.320 -0.000 0.000 0.265 80 K C -0.222 176.383 176.600 0.009 0.000 1.000 80 K CA 0.522 56.813 56.287 0.007 0.000 0.943 80 K CB 0.447 32.948 32.500 0.003 0.000 0.950 80 K HN 0.183 nan 8.250 nan 0.000 0.485 81 D N 0.101 120.505 120.400 0.008 0.000 3.059 81 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 81 D C -0.711 175.595 176.300 0.010 0.000 1.079 81 D CA 1.183 55.188 54.000 0.008 0.000 0.986 81 D CB -0.586 40.219 40.800 0.008 0.000 1.090 81 D HN 0.715 nan 8.370 nan 0.000 0.428 82 K N 0.238 120.645 120.400 0.012 0.000 2.553 82 K HA 0.493 4.813 4.320 -0.000 0.000 0.250 82 K C -0.395 176.214 176.600 0.015 0.000 0.953 82 K CA -0.791 55.504 56.287 0.014 0.000 0.800 82 K CB 1.817 34.326 32.500 0.015 0.000 1.243 82 K HN -0.184 nan 8.250 nan 0.000 0.435 83 Q N 3.124 122.933 119.800 0.015 0.000 2.263 83 Q HA 0.052 4.391 4.340 -0.000 0.000 0.289 83 Q C -0.436 175.577 176.000 0.021 0.000 1.061 83 Q CA 0.501 56.314 55.803 0.017 0.000 0.927 83 Q CB 0.301 29.049 28.738 0.016 0.000 1.154 83 Q HN 0.714 nan 8.270 nan 0.000 0.378 84 N N 0.246 118.961 118.700 0.025 0.000 2.571 84 N HA 0.289 5.029 4.740 -0.000 0.000 0.273 84 N C -0.959 174.574 175.510 0.038 0.000 1.340 84 N CA -0.763 52.306 53.050 0.032 0.000 0.789 84 N CB 1.271 39.779 38.487 0.035 0.000 1.514 84 N HN 0.399 nan 8.380 nan 0.000 0.499 85 S N 0.114 115.844 115.700 0.050 0.000 2.576 85 S HA 0.100 4.570 4.470 -0.000 0.000 0.272 85 S C -1.295 173.345 174.600 0.066 0.000 1.352 85 S CA -0.965 57.276 58.200 0.067 0.000 1.021 85 S CB 0.338 63.593 63.200 0.092 0.000 0.887 85 S HN 0.473 nan 8.310 nan 0.000 0.542 86 P HA -0.078 nan 4.420 nan 0.000 0.216 86 P C 0.877 178.165 177.300 -0.021 0.000 1.153 86 P CA 1.372 64.466 63.100 -0.010 0.000 0.844 86 P CB -0.213 31.440 31.700 -0.079 0.000 0.787 87 Y N 1.330 121.541 120.300 -0.147 0.000 2.139 87 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 87 Y C 2.665 178.565 175.900 -0.001 0.000 1.179 87 Y CA 1.795 59.725 58.100 -0.282 0.000 1.161 87 Y CB -1.132 37.052 38.460 -0.459 0.000 0.970 87 Y HN 0.076 nan 8.280 nan 0.000 0.511 88 E N -0.034 120.275 120.200 0.181 0.000 2.017 88 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 88 E C 2.246 178.933 176.600 0.144 0.000 0.997 88 E CA 1.428 57.919 56.400 0.150 0.000 0.804 88 E CB -0.492 29.268 29.700 0.100 0.000 0.757 88 E HN 0.389 nan 8.360 nan 0.000 0.448 89 L N 0.255 121.542 121.223 0.106 0.000 1.990 89 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 89 L C 2.526 179.468 176.870 0.119 0.000 1.072 89 L CA 1.755 56.642 54.840 0.079 0.000 0.755 89 L CB -0.639 41.444 42.059 0.041 0.000 0.889 89 L HN 0.248 nan 8.230 nan 0.000 0.432 90 Y N 0.628 120.929 120.300 0.002 0.000 2.062 90 Y HA -0.395 4.155 4.550 -0.000 0.000 0.273 90 Y C 2.433 178.381 175.900 0.080 0.000 1.206 90 Y CA 2.147 60.262 58.100 0.024 0.000 1.125 90 Y CB -0.296 38.177 38.460 0.022 0.000 0.951 90 Y HN 0.046 nan 8.280 nan 0.000 0.501 91 L N -0.479 121.003 121.223 0.432 0.000 2.079 91 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 91 L C 2.580 179.602 176.870 0.255 0.000 1.081 91 L CA 1.249 56.336 54.840 0.412 0.000 0.752 91 L CB -0.719 41.524 42.059 0.306 0.000 0.896 91 L HN 0.400 nan 8.230 nan 0.000 0.433 92 L N -0.143 121.134 121.223 0.091 0.000 1.988 92 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 92 L C 2.849 179.649 176.870 -0.116 0.000 1.071 92 L CA 1.659 56.462 54.840 -0.062 0.000 0.744 92 L CB -0.448 41.592 42.059 -0.032 0.000 0.893 92 L HN 0.286 nan 8.230 nan 0.000 0.433 93 A N -0.367 122.408 122.820 -0.075 0.000 1.884 93 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 93 A C 2.192 179.703 177.584 -0.122 0.000 1.197 93 A CA 2.792 54.767 52.037 -0.104 0.000 0.637 93 A CB -1.258 17.666 19.000 -0.126 0.000 0.827 93 A HN 0.562 nan 8.150 nan 0.000 0.450 94 T N 0.432 114.921 114.554 -0.109 0.000 2.622 94 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 94 T C 2.232 176.863 174.700 -0.116 0.000 1.047 94 T CA 2.145 64.206 62.100 -0.065 0.000 1.159 94 T CB -0.814 68.118 68.868 0.106 0.000 0.863 94 T HN 0.721 nan 8.240 nan 0.000 0.422 95 A N 1.790 124.424 122.820 -0.310 0.000 1.870 95 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 95 A C 2.283 179.665 177.584 -0.336 0.000 1.224 95 A CA 2.445 53.997 52.037 -0.808 0.000 0.650 95 A CB -1.157 16.983 19.000 -1.433 0.000 0.836 95 A HN 0.647 nan 8.150 nan 0.000 0.454 96 Q N -0.927 118.717 119.800 -0.259 0.000 2.012 96 Q HA -0.252 4.088 4.340 -0.000 0.000 0.211 96 Q C 2.438 178.416 176.000 -0.037 0.000 1.009 96 Q CA 1.954 57.693 55.803 -0.106 0.000 0.866 96 Q CB -0.563 28.119 28.738 -0.094 0.000 0.945 96 Q HN 0.716 nan 8.270 nan 0.000 0.414 97 A N 0.791 123.581 122.820 -0.049 0.000 1.986 97 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 97 A C 2.053 179.643 177.584 0.010 0.000 1.171 97 A CA 1.567 53.589 52.037 -0.025 0.000 0.640 97 A CB -0.861 18.112 19.000 -0.044 0.000 0.811 97 A HN 0.407 nan 8.150 nan 0.000 0.451 98 I N -0.912 119.685 120.570 0.045 0.000 2.493 98 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 98 I C 2.089 178.257 176.117 0.085 0.000 1.160 98 I CA 0.820 62.172 61.300 0.088 0.000 1.445 98 I CB -0.270 37.835 38.000 0.175 0.000 1.086 98 I HN 0.260 nan 8.210 nan 0.000 0.433 99 L N 0.184 121.468 121.223 0.101 0.000 2.341 99 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 99 L C 1.751 178.638 176.870 0.029 0.000 1.115 99 L CA 1.037 55.922 54.840 0.075 0.000 0.820 99 L CB -0.170 41.948 42.059 0.100 0.000 0.944 99 L HN 0.512 nan 8.230 nan 0.000 0.452 100 G N -1.351 107.459 108.800 0.017 0.000 2.211 100 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.201 100 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.201 100 G C 0.187 175.086 174.900 -0.003 0.000 0.997 100 G CA -0.121 44.980 45.100 0.001 0.000 0.652 100 G HN 0.233 nan 8.290 nan 0.000 0.500 101 D N 1.278 121.677 120.400 -0.002 0.000 2.551 101 D HA 0.353 4.993 4.640 -0.000 0.000 0.223 101 D C 1.879 178.169 176.300 -0.017 0.000 1.144 101 D CA -0.129 53.866 54.000 -0.008 0.000 1.025 101 D CB -0.093 40.702 40.800 -0.009 0.000 1.085 101 D HN 0.357 nan 8.370 nan 0.000 0.506 102 L N 1.109 122.322 121.223 -0.016 0.000 2.131 102 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 102 L C 1.942 178.799 176.870 -0.022 0.000 1.087 102 L CA 0.587 55.414 54.840 -0.022 0.000 0.767 102 L CB 0.060 42.108 42.059 -0.018 0.000 0.917 102 L HN 0.193 nan 8.230 nan 0.000 0.441 103 D N 0.237 120.627 120.400 -0.016 0.000 2.123 103 D HA -0.238 4.402 4.640 -0.000 0.000 0.196 103 D C 2.028 178.317 176.300 -0.018 0.000 0.992 103 D CA 1.312 55.304 54.000 -0.015 0.000 0.833 103 D CB 0.108 40.902 40.800 -0.010 0.000 0.954 103 D HN 0.264 nan 8.370 nan 0.000 0.455 104 K N 0.854 121.242 120.400 -0.020 0.000 2.062 104 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 104 K C 2.249 178.830 176.600 -0.032 0.000 1.051 104 K CA 0.685 56.959 56.287 -0.023 0.000 0.941 104 K CB -0.035 32.453 32.500 -0.021 0.000 0.719 104 K HN -0.143 nan 8.250 nan 0.000 0.440 105 S N 1.459 117.136 115.700 -0.039 0.000 2.368 105 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 105 S C 1.939 176.506 174.600 -0.056 0.000 1.044 105 S CA 1.575 59.742 58.200 -0.054 0.000 1.062 105 S CB -0.407 62.759 63.200 -0.058 0.000 0.931 105 S HN 0.461 nan 8.310 nan 0.000 0.440 106 L N 0.922 122.117 121.223 -0.046 0.000 2.079 106 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 106 L C 2.587 179.436 176.870 -0.036 0.000 1.081 106 L CA 2.165 56.979 54.840 -0.043 0.000 0.752 106 L CB -0.544 41.497 42.059 -0.030 0.000 0.896 106 L HN 0.531 nan 8.230 nan 0.000 0.433 107 E N -0.743 119.440 120.200 -0.028 0.000 2.038 107 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 107 E C 1.892 178.477 176.600 -0.025 0.000 1.000 107 E CA 2.092 58.479 56.400 -0.021 0.000 0.803 107 E CB -0.006 29.684 29.700 -0.017 0.000 0.750 107 E HN 0.477 nan 8.360 nan 0.000 0.448 108 T N 0.386 114.922 114.554 -0.031 0.000 2.653 108 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 108 T C 2.001 176.680 174.700 -0.035 0.000 1.035 108 T CA 1.435 63.516 62.100 -0.031 0.000 1.154 108 T CB -0.588 68.256 68.868 -0.041 0.000 0.862 108 T HN 0.346 nan 8.240 nan 0.000 0.441 109 C N 0.914 120.184 119.300 -0.050 0.000 2.413 109 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 109 C C 2.877 177.839 174.990 -0.046 0.000 1.228 109 C CA 0.499 59.481 59.018 -0.059 0.000 1.731 109 C CB -1.242 26.451 27.740 -0.078 0.000 2.042 109 C HN 0.418 nan 8.230 nan 0.000 0.468 110 V N 0.924 120.816 119.914 -0.036 0.000 2.332 110 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 110 V C 2.393 178.477 176.094 -0.017 0.000 1.055 110 V CA 2.347 64.631 62.300 -0.026 0.000 1.038 110 V CB -0.969 30.845 31.823 -0.015 0.000 0.651 110 V HN 0.654 nan 8.190 nan 0.000 0.450 111 E N 0.710 120.901 120.200 -0.014 0.000 2.097 111 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 111 E C 2.226 178.824 176.600 -0.005 0.000 1.000 111 E CA 1.736 58.133 56.400 -0.006 0.000 0.804 111 E CB -0.448 29.249 29.700 -0.006 0.000 0.740 111 E HN 0.604 nan 8.360 nan 0.000 0.454 112 G N 0.849 109.642 108.800 -0.012 0.000 2.396 112 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 112 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 112 G C 1.567 176.458 174.900 -0.016 0.000 1.166 112 G CA 0.514 45.608 45.100 -0.010 0.000 0.793 112 G HN 0.258 nan 8.290 nan 0.000 0.533 113 I N 1.459 122.009 120.570 -0.033 0.000 2.502 113 I HA -0.149 4.021 4.170 -0.000 0.000 0.258 113 I C 1.584 177.704 176.117 0.005 0.000 1.172 113 I CA 0.984 62.258 61.300 -0.044 0.000 1.430 113 I CB -0.075 37.875 38.000 -0.083 0.000 1.086 113 I HN 0.071 nan 8.210 nan 0.000 0.440 114 D N 0.119 120.525 120.400 0.010 0.000 2.271 114 D HA -0.019 4.621 4.640 -0.000 0.000 0.206 114 D C 0.696 177.012 176.300 0.026 0.000 0.967 114 D CA 0.220 54.234 54.000 0.025 0.000 0.867 114 D CB -0.505 40.306 40.800 0.018 0.000 0.960 114 D HN 0.289 nan 8.370 nan 0.000 0.509 115 N N 2.092 120.804 118.700 0.019 0.000 2.138 115 N HA -0.109 4.631 4.740 -0.000 0.000 0.271 115 N C 0.735 176.264 175.510 0.030 0.000 1.272 115 N CA 0.031 53.094 53.050 0.022 0.000 0.819 115 N CB 0.783 39.282 38.487 0.020 0.000 1.052 115 N HN 0.016 nan 8.380 nan 0.000 0.479 116 D N 1.644 122.061 120.400 0.029 0.000 2.472 116 D HA -0.277 4.363 4.640 -0.000 0.000 0.194 116 D C 0.410 176.733 176.300 0.037 0.000 1.023 116 D CA 1.620 55.639 54.000 0.031 0.000 0.869 116 D CB -0.359 40.458 40.800 0.028 0.000 0.997 116 D HN 0.774 nan 8.370 nan 0.000 0.463 117 E N 0.241 120.466 120.200 0.041 0.000 2.373 117 E HA 0.384 4.734 4.350 -0.000 0.000 0.267 117 E C 0.042 176.676 176.600 0.057 0.000 1.032 117 E CA -0.160 56.270 56.400 0.051 0.000 0.889 117 E CB 1.247 30.982 29.700 0.057 0.000 0.984 117 E HN 0.120 nan 8.360 nan 0.000 0.425 118 A N 3.111 125.971 122.820 0.066 0.000 2.275 118 A HA -0.038 4.282 4.320 -0.000 0.000 0.212 118 A C 0.806 178.440 177.584 0.084 0.000 1.201 118 A CA -0.115 51.969 52.037 0.077 0.000 0.843 118 A CB -0.245 18.804 19.000 0.082 0.000 0.873 118 A HN 0.787 nan 8.150 nan 0.000 0.492 119 E N 0.011 120.272 120.200 0.102 0.000 2.220 119 E HA 0.361 4.711 4.350 -0.000 0.000 0.272 119 E C 1.160 177.855 176.600 0.158 0.000 1.099 119 E CA 0.543 57.042 56.400 0.166 0.000 0.907 119 E CB -0.138 29.677 29.700 0.192 0.000 1.022 119 E HN 0.569 nan 8.360 nan 0.000 0.428 120 G N 3.486 112.277 108.800 -0.015 0.000 2.234 120 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.235 120 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.235 120 G C 1.157 175.839 174.900 -0.363 0.000 0.997 120 G CA 0.398 45.102 45.100 -0.660 0.000 0.623 120 G HN 0.608 nan 8.290 nan 0.000 0.514 121 T N 1.662 116.136 114.554 -0.132 0.000 2.620 121 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 121 T C 2.612 177.245 174.700 -0.112 0.000 1.044 121 T CA 3.052 65.102 62.100 -0.083 0.000 1.161 121 T CB -0.712 68.167 68.868 0.019 0.000 0.862 121 T HN 0.708 nan 8.240 nan 0.000 0.438 122 T N 1.421 115.955 114.554 -0.035 0.000 2.788 122 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 122 T C 1.865 176.559 174.700 -0.011 0.000 1.044 122 T CA 1.248 63.340 62.100 -0.014 0.000 1.139 122 T CB -0.318 68.615 68.868 0.107 0.000 0.867 122 T HN 0.371 nan 8.240 nan 0.000 0.454 123 E N 0.917 121.099 120.200 -0.031 0.000 2.077 123 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 123 E C 2.083 178.836 176.600 0.255 0.000 0.989 123 E CA 0.552 57.007 56.400 0.091 0.000 0.800 123 E CB -0.481 29.103 29.700 -0.195 0.000 0.746 123 E HN 0.372 nan 8.360 nan 0.000 0.452 124 L N -0.096 121.181 121.223 0.091 0.000 2.005 124 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 124 L C 2.277 179.125 176.870 -0.038 0.000 1.072 124 L CA 0.796 55.665 54.840 0.048 0.000 0.744 124 L CB -0.356 41.680 42.059 -0.040 0.000 0.895 124 L HN 0.252 nan 8.230 nan 0.000 0.433 125 L N 0.115 121.267 121.223 -0.118 0.000 1.991 125 L HA -0.308 4.032 4.340 -0.000 0.000 0.221 125 L C 2.434 179.293 176.870 -0.018 0.000 1.079 125 L CA 2.145 56.881 54.840 -0.172 0.000 0.778 125 L CB -0.775 41.044 42.059 -0.399 0.000 0.893 125 L HN 0.235 nan 8.230 nan 0.000 0.437 126 L N -0.895 120.368 121.223 0.067 0.000 1.978 126 L HA -0.249 4.091 4.340 -0.000 0.000 0.218 126 L C 2.388 179.301 176.870 0.071 0.000 1.075 126 L CA 2.374 57.299 54.840 0.142 0.000 0.767 126 L CB -1.154 41.053 42.059 0.248 0.000 0.890 126 L HN 0.422 nan 8.230 nan 0.000 0.434 127 L N 0.058 121.296 121.223 0.025 0.000 2.051 127 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 127 L C 2.512 179.313 176.870 -0.114 0.000 1.076 127 L CA 2.257 57.020 54.840 -0.128 0.000 0.758 127 L CB -1.256 40.551 42.059 -0.420 0.000 0.890 127 L HN 0.427 nan 8.230 nan 0.000 0.433 128 A N -0.547 122.223 122.820 -0.083 0.000 1.858 128 A HA -0.206 4.113 4.320 -0.000 0.000 0.216 128 A C 2.139 179.704 177.584 -0.031 0.000 1.190 128 A CA 2.123 54.123 52.037 -0.062 0.000 0.617 128 A CB -0.895 18.073 19.000 -0.053 0.000 0.827 128 A HN 0.408 nan 8.150 nan 0.000 0.443 129 I N 0.509 121.081 120.570 0.003 0.000 2.248 129 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 129 I C 2.406 178.511 176.117 -0.020 0.000 1.107 129 I CA 1.722 63.036 61.300 0.025 0.000 1.373 129 I CB -0.591 37.451 38.000 0.070 0.000 1.055 129 I HN 0.441 nan 8.210 nan 0.000 0.418 130 E N -0.235 119.926 120.200 -0.065 0.000 2.015 130 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 130 E C 2.426 178.967 176.600 -0.097 0.000 0.991 130 E CA 1.355 57.669 56.400 -0.144 0.000 0.802 130 E CB -0.413 29.157 29.700 -0.217 0.000 0.759 130 E HN 0.238 nan 8.360 nan 0.000 0.447 131 V N 1.664 121.526 119.914 -0.086 0.000 2.324 131 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 131 V C 2.328 178.396 176.094 -0.043 0.000 1.060 131 V CA 2.010 64.269 62.300 -0.068 0.000 1.042 131 V CB -0.705 31.073 31.823 -0.076 0.000 0.650 131 V HN 0.342 nan 8.190 nan 0.000 0.450 132 A N -0.400 122.399 122.820 -0.034 0.000 1.851 132 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 132 A C 2.152 179.729 177.584 -0.012 0.000 1.195 132 A CA 2.157 54.185 52.037 -0.015 0.000 0.622 132 A CB -0.671 18.329 19.000 0.000 0.000 0.831 132 A HN 0.511 nan 8.150 nan 0.000 0.444 133 L N -0.630 120.584 121.223 -0.014 0.000 2.127 133 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 133 L C 2.532 179.397 176.870 -0.009 0.000 1.089 133 L CA 0.765 55.600 54.840 -0.007 0.000 0.757 133 L CB -0.493 41.566 42.059 0.000 0.000 0.899 133 L HN 0.392 nan 8.230 nan 0.000 0.434 134 L N -0.095 121.116 121.223 -0.020 0.000 2.083 134 L HA -0.217 4.122 4.340 -0.000 0.000 0.209 134 L C 2.003 178.871 176.870 -0.003 0.000 1.083 134 L CA 1.274 56.106 54.840 -0.013 0.000 0.752 134 L CB -0.333 41.710 42.059 -0.026 0.000 0.899 134 L HN 0.372 nan 8.230 nan 0.000 0.433 135 N N -0.184 118.512 118.700 -0.008 0.000 2.336 135 N HA -0.086 4.654 4.740 -0.000 0.000 0.189 135 N C 0.364 175.873 175.510 -0.002 0.000 1.113 135 N CA 0.214 53.261 53.050 -0.004 0.000 0.858 135 N CB 0.182 38.664 38.487 -0.008 0.000 0.970 135 N HN 0.175 nan 8.380 nan 0.000 0.471 136 N N -0.597 118.102 118.700 -0.002 0.000 2.967 136 N HA -0.200 4.540 4.740 -0.000 0.000 0.241 136 N C -1.009 174.499 175.510 -0.005 0.000 0.983 136 N CA 0.518 53.565 53.050 -0.006 0.000 0.918 136 N CB -1.891 36.591 38.487 -0.008 0.000 1.109 136 N HN 0.449 nan 8.380 nan 0.000 0.567 137 N N 1.054 119.754 118.700 -0.001 0.000 3.243 137 N HA 0.152 4.892 4.740 -0.000 0.000 0.310 137 N C 1.650 177.166 175.510 0.010 0.000 1.313 137 N CA -0.190 52.862 53.050 0.004 0.000 1.204 137 N CB 0.350 38.840 38.487 0.005 0.000 1.483 137 N HN 0.089 nan 8.380 nan 0.000 0.553 138 V N -0.767 119.151 119.914 0.007 0.000 2.317 138 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 138 V C 2.261 178.370 176.094 0.026 0.000 1.065 138 V CA 2.119 64.427 62.300 0.013 0.000 1.049 138 V CB -1.034 30.790 31.823 0.003 0.000 0.651 138 V HN 0.570 nan 8.190 nan 0.000 0.450 139 S N 0.639 116.353 115.700 0.022 0.000 2.359 139 S HA -0.294 4.176 4.470 -0.000 0.000 0.223 139 S C 1.934 176.558 174.600 0.041 0.000 1.039 139 S CA 2.203 60.420 58.200 0.030 0.000 1.042 139 S CB -1.263 61.950 63.200 0.021 0.000 0.915 139 S HN 0.633 nan 8.310 nan 0.000 0.439 140 T N 2.871 117.445 114.554 0.035 0.000 2.701 140 T HA 0.088 4.438 4.350 -0.000 0.000 0.263 140 T C 2.313 177.048 174.700 0.059 0.000 1.040 140 T CA 1.316 63.440 62.100 0.040 0.000 1.147 140 T CB -0.976 67.908 68.868 0.026 0.000 0.865 140 T HN 0.587 nan 8.240 nan 0.000 0.426 141 A N 1.756 124.607 122.820 0.052 0.000 1.903 141 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 141 A C 2.589 180.247 177.584 0.124 0.000 1.191 141 A CA 2.462 54.540 52.037 0.068 0.000 0.638 141 A CB -1.161 17.864 19.000 0.041 0.000 0.823 141 A HN 0.472 nan 8.150 nan 0.000 0.451 142 S N -0.579 115.188 115.700 0.113 0.000 2.349 142 S HA -0.157 4.313 4.470 -0.000 0.000 0.216 142 S C 2.076 176.796 174.600 0.199 0.000 1.033 142 S CA 1.829 60.133 58.200 0.174 0.000 1.021 142 S CB -1.017 62.256 63.200 0.121 0.000 0.968 142 S HN 0.705 nan 8.310 nan 0.000 0.426 143 T N 3.267 117.895 114.554 0.123 0.000 2.624 143 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 143 T C 1.723 176.487 174.700 0.106 0.000 1.050 143 T CA 1.635 63.792 62.100 0.096 0.000 1.163 143 T CB -0.616 68.291 68.868 0.065 0.000 0.861 143 T HN 0.164 nan 8.240 nan 0.000 0.443 144 I N 0.265 120.903 120.570 0.114 0.000 2.163 144 I HA -0.113 4.057 4.170 -0.000 0.000 0.243 144 I C 2.125 178.336 176.117 0.157 0.000 1.085 144 I CA 1.382 62.747 61.300 0.107 0.000 1.347 144 I CB -1.250 36.800 38.000 0.084 0.000 1.044 144 I HN 0.203 nan 8.210 nan 0.000 0.408 145 F N 2.341 122.332 119.950 0.068 0.000 2.031 145 F HA -0.236 4.291 4.527 -0.000 0.000 0.295 145 F C 2.400 178.275 175.800 0.125 0.000 1.133 145 F CA 1.830 59.891 58.000 0.102 0.000 1.188 145 F CB -0.548 38.502 39.000 0.084 0.000 0.974 145 F HN 0.111 nan 8.300 nan 0.000 0.473 146 D N 0.533 120.982 120.400 0.081 0.000 2.177 146 D HA -0.292 4.348 4.640 -0.000 0.000 0.189 146 D C 1.868 178.108 176.300 -0.099 0.000 1.002 146 D CA 1.888 55.864 54.000 -0.040 0.000 0.845 146 D CB -0.985 39.862 40.800 0.078 0.000 0.960 146 D HN 0.347 nan 8.370 nan 0.000 0.447 147 N N -0.320 118.375 118.700 -0.009 0.000 2.417 147 N HA -0.186 4.554 4.740 -0.000 0.000 0.187 147 N C 1.608 177.125 175.510 0.012 0.000 1.027 147 N CA 0.511 53.562 53.050 0.002 0.000 0.891 147 N CB -0.149 38.360 38.487 0.036 0.000 0.956 147 N HN 0.394 nan 8.380 nan 0.000 0.442 148 Y N 0.889 121.098 120.300 -0.152 0.000 2.436 148 Y HA 0.072 4.622 4.550 0.000 0.000 0.288 148 Y C 2.164 177.944 175.900 -0.200 0.000 1.112 148 Y CA 0.791 58.804 58.100 -0.144 0.000 1.220 148 Y CB -0.175 38.211 38.460 -0.123 0.000 1.073 148 Y HN -0.125 nan 8.280 nan 0.000 0.552 149 T N 0.992 115.347 114.554 -0.331 0.000 2.559 149 T HA -0.172 4.178 4.350 -0.000 0.000 0.251 149 T C 1.496 176.033 174.700 -0.271 0.000 1.122 149 T CA 1.461 63.325 62.100 -0.394 0.000 1.231 149 T CB -0.555 68.004 68.868 -0.516 0.000 0.881 149 T HN 0.331 nan 8.240 nan 0.000 0.397 150 N N 1.661 120.247 118.700 -0.190 0.000 2.484 150 N HA -0.122 4.618 4.740 -0.000 0.000 0.193 150 N C 1.637 177.070 175.510 -0.129 0.000 1.033 150 N CA 0.943 53.919 53.050 -0.123 0.000 0.906 150 N CB -0.328 38.112 38.487 -0.078 0.000 0.947 150 N HN 0.438 nan 8.380 nan 0.000 0.448 151 A N 1.688 124.403 122.820 -0.175 0.000 1.833 151 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 151 A C 1.102 178.567 177.584 -0.198 0.000 1.275 151 A CA 0.478 52.413 52.037 -0.170 0.000 0.602 151 A CB -0.325 18.560 19.000 -0.192 0.000 0.929 151 A HN 0.117 nan 8.150 nan 0.000 0.462 152 I N 1.882 122.263 120.570 -0.315 0.000 2.532 152 I HA 0.026 4.196 4.170 -0.000 0.000 0.302 152 I C -0.245 175.755 176.117 -0.195 0.000 1.176 152 I CA 0.477 61.617 61.300 -0.267 0.000 1.975 152 I CB -1.561 36.211 38.000 -0.379 0.000 1.536 152 I HN 0.446 nan 8.210 nan 0.000 0.919 153 E N 1.349 121.468 120.200 -0.135 0.000 2.335 153 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 153 E C -0.013 176.546 176.600 -0.068 0.000 1.077 153 E CA -0.025 56.318 56.400 -0.095 0.000 1.010 153 E CB -0.136 29.518 29.700 -0.076 0.000 1.141 153 E HN 0.363 nan 8.360 nan 0.000 0.452 154 D N 1.212 121.569 120.400 -0.072 0.000 2.881 154 D HA -0.006 4.633 4.640 -0.000 0.000 0.240 154 D C -0.275 176.001 176.300 -0.040 0.000 1.249 154 D CA -0.064 53.906 54.000 -0.050 0.000 0.839 154 D CB -0.031 40.741 40.800 -0.048 0.000 1.042 154 D HN -0.022 nan 8.370 nan 0.000 0.475 155 T N 0.010 114.541 114.554 -0.038 0.000 3.479 155 T HA -0.164 4.186 4.350 -0.000 0.000 0.396 155 T C 1.396 176.085 174.700 -0.019 0.000 0.768 155 T CA 0.070 62.155 62.100 -0.025 0.000 1.954 155 T CB -1.193 67.663 68.868 -0.020 0.000 1.731 155 T HN 0.196 nan 8.240 nan 0.000 0.661 156 V N 0.595 120.495 119.914 -0.024 0.000 3.461 156 V HA -0.063 4.057 4.120 -0.000 0.000 0.267 156 V C 2.022 178.128 176.094 0.019 0.000 1.186 156 V CA 1.373 63.668 62.300 -0.007 0.000 1.154 156 V CB -0.111 31.698 31.823 -0.023 0.000 0.802 156 V HN 0.914 nan 8.190 nan 0.000 0.474 157 S N 0.900 116.611 115.700 0.019 0.000 2.988 157 S HA -0.044 4.426 4.470 -0.000 0.000 0.237 157 S C 1.917 176.553 174.600 0.061 0.000 0.989 157 S CA 0.514 58.744 58.200 0.051 0.000 1.054 157 S CB -0.778 62.450 63.200 0.046 0.000 0.818 157 S HN 0.582 nan 8.310 nan 0.000 0.526 158 G N 2.321 111.150 108.800 0.048 0.000 2.631 158 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.221 158 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.221 158 G C 0.873 175.823 174.900 0.084 0.000 1.095 158 G CA 1.234 46.356 45.100 0.037 0.000 0.727 158 G HN 0.847 nan 8.290 nan 0.000 0.587 159 D N -3.015 117.487 120.400 0.170 0.000 1.779 159 D HA -0.141 4.499 4.640 -0.000 0.000 0.814 159 D C 1.163 177.623 176.300 0.267 0.000 0.417 159 D CA 0.137 54.362 54.000 0.375 0.000 1.336 159 D CB -1.343 39.737 40.800 0.466 0.000 1.059 159 D HN 0.158 nan 8.370 nan 0.000 0.370 160 N N 1.653 120.451 118.700 0.163 0.000 2.430 160 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 160 N C 0.933 176.503 175.510 0.100 0.000 1.032 160 N CA 0.888 53.998 53.050 0.101 0.000 0.893 160 N CB 0.075 38.630 38.487 0.115 0.000 0.957 160 N HN 0.633 nan 8.380 nan 0.000 0.442 164 L N 1.389 122.666 121.223 0.091 0.000 2.017 164 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 164 L C 1.764 178.729 176.870 0.157 0.000 1.073 164 L CA 2.470 57.432 54.840 0.203 0.000 0.745 164 L CB -0.681 41.511 42.059 0.221 0.000 0.894 164 L HN 0.313 nan 8.230 nan 0.000 0.432 165 N N -1.255 117.481 118.700 0.060 0.000 2.223 165 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 165 N C 1.634 177.010 175.510 -0.223 0.000 1.016 165 N CA 1.033 54.018 53.050 -0.108 0.000 0.863 165 N CB -0.226 38.192 38.487 -0.115 0.000 0.983 165 N HN 0.189 nan 8.380 nan 0.000 0.429 166 L N 1.261 122.460 121.223 -0.040 0.000 1.989 166 L HA -0.111 4.228 4.340 -0.000 0.000 0.211 166 L C 2.142 179.025 176.870 0.023 0.000 1.071 166 L CA 1.580 56.418 54.840 -0.003 0.000 0.749 166 L CB -1.041 41.129 42.059 0.185 0.000 0.890 166 L HN 0.162 nan 8.230 nan 0.000 0.431 167 A N -0.658 122.241 122.820 0.132 0.000 1.849 167 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 167 A C 2.299 179.818 177.584 -0.109 0.000 1.202 167 A CA 2.086 54.209 52.037 0.143 0.000 0.629 167 A CB -1.077 18.007 19.000 0.140 0.000 0.834 167 A HN 0.634 nan 8.150 nan 0.000 0.447 168 E N -0.265 119.720 120.200 -0.359 0.000 2.108 168 E HA -0.274 4.076 4.350 -0.000 0.000 0.203 168 E C 2.167 178.611 176.600 -0.260 0.000 1.022 168 E CA 1.806 57.886 56.400 -0.532 0.000 0.823 168 E CB -0.291 29.199 29.700 -0.350 0.000 0.744 168 E HN 0.555 nan 8.360 nan 0.000 0.456 169 S N -0.698 114.847 115.700 -0.259 0.000 2.377 169 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 169 S C 1.861 176.495 174.600 0.057 0.000 1.042 169 S CA 1.843 59.934 58.200 -0.182 0.000 1.086 169 S CB -0.760 62.242 63.200 -0.330 0.000 0.995 169 S HN 0.555 nan 8.310 nan 0.000 0.428 170 Y N 1.296 121.658 120.300 0.102 0.000 2.193 170 Y HA -0.152 4.398 4.550 -0.000 0.000 0.285 170 Y C 2.315 178.296 175.900 0.136 0.000 1.166 170 Y CA 1.521 59.726 58.100 0.175 0.000 1.181 170 Y CB -0.318 38.223 38.460 0.135 0.000 0.976 170 Y HN 0.308 nan 8.280 nan 0.000 0.520 171 I N 0.010 120.678 120.570 0.163 0.000 2.133 171 I HA -0.308 3.862 4.170 -0.000 0.000 0.238 171 I C 2.287 178.446 176.117 0.070 0.000 1.074 171 I CA 1.462 62.789 61.300 0.045 0.000 1.342 171 I CB -0.464 37.460 38.000 -0.127 0.000 1.053 171 I HN 0.132 nan 8.210 nan 0.000 0.404 172 K N 0.185 120.620 120.400 0.058 0.000 2.160 172 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 172 K C 2.098 178.805 176.600 0.177 0.000 1.047 172 K CA 1.624 57.966 56.287 0.091 0.000 0.930 172 K CB -0.284 32.264 32.500 0.080 0.000 0.720 172 K HN 0.173 nan 8.250 nan 0.000 0.450 173 F N 1.258 121.243 119.950 0.059 0.000 2.146 173 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 173 F C 2.061 177.889 175.800 0.047 0.000 1.096 173 F CA 1.152 59.187 58.000 0.057 0.000 1.275 173 F CB -0.528 38.527 39.000 0.092 0.000 1.008 173 F HN -0.048 nan 8.300 nan 0.000 0.480 174 A N -0.577 122.204 122.820 -0.065 0.000 1.872 174 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 174 A C 2.187 179.694 177.584 -0.128 0.000 1.187 174 A CA 1.998 53.918 52.037 -0.195 0.000 0.614 174 A CB -1.406 17.555 19.000 -0.065 0.000 0.826 174 A HN 0.381 nan 8.150 nan 0.000 0.442 175 T N -0.118 114.411 114.554 -0.041 0.000 2.803 175 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 175 T C 1.156 175.841 174.700 -0.025 0.000 1.052 175 T CA 1.344 63.432 62.100 -0.020 0.000 1.136 175 T CB -0.333 68.543 68.868 0.012 0.000 0.864 175 T HN 0.605 nan 8.240 nan 0.000 0.467 176 N N 0.612 119.299 118.700 -0.021 0.000 2.948 176 N HA -0.150 4.590 4.740 -0.000 0.000 0.239 176 N C -0.140 175.392 175.510 0.036 0.000 0.954 176 N CA 0.899 53.946 53.050 -0.005 0.000 0.941 176 N CB -0.911 37.553 38.487 -0.038 0.000 1.101 176 N HN 0.707 nan 8.380 nan 0.000 0.579 177 K N 1.522 121.950 120.400 0.046 0.000 2.297 177 K HA 0.283 4.603 4.320 -0.000 0.000 0.286 177 K C 0.108 176.759 176.600 0.085 0.000 1.053 177 K CA -0.016 56.306 56.287 0.058 0.000 0.940 177 K CB 0.713 33.242 32.500 0.049 0.000 1.019 177 K HN 0.128 nan 8.250 nan 0.000 0.475 178 E N 0.928 121.185 120.200 0.094 0.000 2.637 178 E HA -0.270 4.080 4.350 -0.000 0.000 0.265 178 E C 0.548 177.241 176.600 0.155 0.000 1.073 178 E CA 0.921 57.397 56.400 0.126 0.000 0.778 178 E CB -1.475 28.302 29.700 0.129 0.000 1.362 178 E HN 0.977 nan 8.360 nan 0.000 0.413 179 T N -1.306 113.324 114.554 0.127 0.000 2.708 179 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 179 T C 1.801 176.577 174.700 0.127 0.000 1.037 179 T CA 1.924 64.095 62.100 0.119 0.000 1.146 179 T CB 0.041 68.957 68.868 0.080 0.000 0.865 179 T HN 0.423 nan 8.240 nan 0.000 0.435 180 A N 0.633 123.538 122.820 0.141 0.000 1.872 180 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 180 A C 2.256 180.023 177.584 0.305 0.000 1.187 180 A CA 1.781 53.938 52.037 0.201 0.000 0.614 180 A CB -1.064 18.031 19.000 0.159 0.000 0.826 180 A HN 0.589 nan 8.150 nan 0.000 0.442 181 T N -0.923 113.797 114.554 0.277 0.000 5.766 181 T HA 0.023 4.373 4.350 -0.000 0.000 0.333 181 T C 1.902 176.898 174.700 0.495 0.000 0.879 181 T CA 0.771 63.091 62.100 0.367 0.000 1.262 181 T CB -0.591 68.416 68.868 0.233 0.000 1.367 181 T HN 0.394 nan 8.240 nan 0.000 0.321 182 S N 1.032 116.954 115.700 0.369 0.000 2.400 182 S HA -0.255 4.215 4.470 -0.000 0.000 0.234 182 S C 1.967 176.786 174.600 0.365 0.000 1.049 182 S CA 2.071 60.476 58.200 0.342 0.000 1.039 182 S CB -0.795 62.508 63.200 0.172 0.000 0.856 182 S HN 0.530 nan 8.310 nan 0.000 0.465 183 N N -0.154 118.732 118.700 0.310 0.000 2.396 183 N HA 0.042 4.782 4.740 -0.000 0.000 0.180 183 N C 1.359 177.136 175.510 0.445 0.000 1.028 183 N CA 1.137 54.380 53.050 0.322 0.000 0.893 183 N CB -0.409 38.225 38.487 0.246 0.000 0.967 183 N HN 0.690 nan 8.380 nan 0.000 0.440 184 F N -0.745 119.293 119.950 0.147 0.000 2.219 184 F HA -0.132 4.395 4.527 0.000 0.000 0.294 184 F C 1.264 177.019 175.800 -0.075 0.000 1.086 184 F CA 0.472 58.455 58.000 -0.028 0.000 1.330 184 F CB -0.091 38.780 39.000 -0.216 0.000 1.047 184 F HN 0.023 nan 8.300 nan 0.000 0.495 185 Y N -0.490 119.914 120.300 0.174 0.000 2.256 185 Y HA -0.311 4.239 4.550 0.000 0.000 0.288 185 Y C 2.240 178.206 175.900 0.110 0.000 1.155 185 Y CA 2.002 60.110 58.100 0.013 0.000 1.203 185 Y CB -1.103 37.355 38.460 -0.002 0.000 0.980 185 Y HN 0.240 nan 8.280 nan 0.000 0.530 186 Y N -0.488 119.928 120.300 0.193 0.000 2.049 186 Y HA -0.377 4.173 4.550 -0.000 0.000 0.277 186 Y C 2.096 177.958 175.900 -0.063 0.000 1.143 186 Y CA 1.570 59.690 58.100 0.034 0.000 1.115 186 Y CB -1.217 37.213 38.460 -0.049 0.000 0.975 186 Y HN 0.126 nan 8.280 nan 0.000 0.487 187 Y N 0.636 120.900 120.300 -0.061 0.000 2.145 187 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 187 Y C 2.716 178.562 175.900 -0.091 0.000 1.145 187 Y CA 1.832 59.820 58.100 -0.187 0.000 1.148 187 Y CB -0.636 37.787 38.460 -0.063 0.000 0.981 187 Y HN 0.199 nan 8.280 nan 0.000 0.507 188 E N 0.572 120.884 120.200 0.186 0.000 2.045 188 E HA -0.373 3.977 4.350 -0.000 0.000 0.212 188 E C 2.158 178.771 176.600 0.023 0.000 1.039 188 E CA 2.097 58.556 56.400 0.098 0.000 0.860 188 E CB -0.281 29.354 29.700 -0.107 0.000 0.776 188 E HN 0.594 nan 8.360 nan 0.000 0.467 189 E N 0.442 120.638 120.200 -0.006 0.000 2.035 189 E HA -0.232 4.118 4.350 -0.000 0.000 0.204 189 E C 2.470 179.062 176.600 -0.013 0.000 1.025 189 E CA 1.810 58.207 56.400 -0.006 0.000 0.835 189 E CB -0.368 29.338 29.700 0.010 0.000 0.764 189 E HN 0.236 nan 8.360 nan 0.000 0.457 190 L N 0.968 122.119 121.223 -0.119 0.000 2.085 190 L HA -0.313 4.027 4.340 -0.000 0.000 0.218 190 L C 2.904 179.834 176.870 0.099 0.000 1.080 190 L CA 1.898 56.703 54.840 -0.058 0.000 0.776 190 L CB -1.053 40.771 42.059 -0.393 0.000 0.891 190 L HN 0.381 nan 8.230 nan 0.000 0.437 191 S N -0.593 115.133 115.700 0.043 0.000 2.355 191 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 191 S C 1.833 176.478 174.600 0.075 0.000 1.031 191 S CA 0.996 59.241 58.200 0.074 0.000 0.993 191 S CB -0.486 62.752 63.200 0.063 0.000 0.859 191 S HN 0.501 nan 8.310 nan 0.000 0.453 192 Q N 0.699 120.524 119.800 0.042 0.000 2.124 192 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 192 Q C 2.176 178.149 176.000 -0.044 0.000 0.977 192 Q CA 1.815 57.623 55.803 0.007 0.000 0.850 192 Q CB -0.713 28.024 28.738 -0.001 0.000 0.901 192 Q HN 0.674 nan 8.270 nan 0.000 0.429 193 T N -0.132 114.389 114.554 -0.055 0.000 3.014 193 T HA 0.011 4.361 4.350 -0.000 0.000 0.263 193 T C -0.059 174.236 174.700 -0.675 0.000 1.078 193 T CA 0.690 62.590 62.100 -0.333 0.000 1.135 193 T CB 0.099 68.766 68.868 -0.334 0.000 0.895 193 T HN 0.073 nan 8.240 nan 0.000 0.480 194 F N 1.960 121.906 119.950 -0.008 0.000 3.094 194 F HA 0.315 4.842 4.527 -0.000 0.000 0.385 194 F C -2.758 173.058 175.800 0.026 0.000 1.231 194 F CA -3.086 54.915 58.000 0.001 0.000 1.207 194 F CB 1.148 40.129 39.000 -0.031 0.000 1.703 194 F HN -0.206 nan 8.300 nan 0.000 0.610 195 P HA 0.183 nan 4.420 nan 0.000 0.268 195 P C -0.422 177.068 177.300 0.317 0.000 1.282 195 P CA 0.390 63.642 63.100 0.253 0.000 0.880 195 P CB 0.982 32.848 31.700 0.277 0.000 0.971 196 T N 0.263 114.939 114.554 0.202 0.000 2.754 196 T HA 0.272 4.622 4.350 -0.000 0.000 0.296 196 T C 0.316 174.986 174.700 -0.051 0.000 1.205 196 T CA -0.529 61.675 62.100 0.174 0.000 1.009 196 T CB 0.460 69.366 68.868 0.064 0.000 1.368 196 T HN 0.175 nan 8.240 nan 0.000 0.509 197 W N 0.777 121.928 121.300 -0.248 0.000 2.379 197 W HA 0.183 4.843 4.660 -0.000 0.000 0.307 197 W C 2.661 178.863 176.519 -0.527 0.000 1.200 197 W CA 0.891 57.972 57.345 -0.439 0.000 1.297 197 W CB -0.275 28.881 29.460 -0.508 0.000 1.140 197 W HN 0.748 nan 8.180 nan 0.000 0.507 198 K N 0.012 120.166 120.400 -0.410 0.000 2.077 198 K HA -0.276 4.044 4.320 -0.000 0.000 0.213 198 K C 1.854 178.387 176.600 -0.111 0.000 1.051 198 K CA 2.817 58.910 56.287 -0.325 0.000 0.929 198 K CB -0.456 31.952 32.500 -0.152 0.000 0.715 198 K HN 0.287 nan 8.250 nan 0.000 0.451 199 T N -1.718 112.788 114.554 -0.080 0.000 2.894 199 T HA -0.087 4.263 4.350 -0.000 0.000 0.258 199 T C 1.944 176.628 174.700 -0.026 0.000 1.043 199 T CA 0.823 62.919 62.100 -0.008 0.000 1.141 199 T CB -0.252 68.623 68.868 0.012 0.000 0.873 199 T HN 0.168 nan 8.240 nan 0.000 0.449 200 Q N 0.413 120.139 119.800 -0.123 0.000 2.079 200 Q HA 0.075 4.415 4.340 -0.000 0.000 0.200 200 Q C 2.083 177.985 176.000 -0.162 0.000 0.974 200 Q CA 0.885 56.577 55.803 -0.185 0.000 0.840 200 Q CB -0.669 27.807 28.738 -0.437 0.000 0.898 200 Q HN 0.316 nan 8.270 nan 0.000 0.430 201 L N -0.374 120.760 121.223 -0.149 0.000 2.083 201 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 201 L C 2.027 178.816 176.870 -0.136 0.000 1.083 201 L CA 2.108 56.904 54.840 -0.073 0.000 0.752 201 L CB -1.476 40.596 42.059 0.022 0.000 0.899 201 L HN 0.377 nan 8.230 nan 0.000 0.433 202 G N -0.659 108.049 108.800 -0.153 0.000 2.480 202 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 202 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 202 G C 1.623 176.206 174.900 -0.529 0.000 1.200 202 G CA 0.905 45.773 45.100 -0.387 0.000 0.782 202 G HN 0.346 nan 8.290 nan 0.000 0.554 203 L N 0.483 121.554 121.223 -0.253 0.000 2.021 203 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 203 L C 2.604 179.320 176.870 -0.257 0.000 1.074 203 L CA 2.001 56.711 54.840 -0.216 0.000 0.760 203 L CB -0.916 41.125 42.059 -0.030 0.000 0.889 203 L HN 0.231 nan 8.230 nan 0.000 0.433 204 L N 0.139 121.272 121.223 -0.151 0.000 2.021 204 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 204 L C 2.332 179.115 176.870 -0.145 0.000 1.074 204 L CA 2.038 56.821 54.840 -0.095 0.000 0.760 204 L CB -1.318 40.684 42.059 -0.096 0.000 0.889 204 L HN 0.440 nan 8.230 nan 0.000 0.433 205 N N -0.352 118.206 118.700 -0.237 0.000 2.058 205 N HA -0.162 4.577 4.740 -0.000 0.000 0.191 205 N C 1.847 177.203 175.510 -0.256 0.000 1.037 205 N CA 1.574 54.485 53.050 -0.232 0.000 0.848 205 N CB -0.413 37.834 38.487 -0.401 0.000 1.021 205 N HN 0.264 nan 8.380 nan 0.000 0.422 206 L N 1.376 122.329 121.223 -0.451 0.000 2.089 206 L HA -0.206 4.133 4.340 -0.000 0.000 0.213 206 L C 2.183 178.750 176.870 -0.506 0.000 1.079 206 L CA 1.662 56.204 54.840 -0.497 0.000 0.758 206 L CB -1.620 40.025 42.059 -0.689 0.000 0.891 206 L HN 0.343 nan 8.230 nan 0.000 0.433 207 H N -0.620 118.240 119.070 -0.350 0.000 2.307 207 H HA -0.026 4.530 4.556 -0.000 0.000 0.303 207 H C 2.433 177.659 175.328 -0.170 0.000 1.073 207 H CA 1.048 56.924 56.048 -0.286 0.000 1.338 207 H CB -0.214 29.416 29.762 -0.220 0.000 1.389 207 H HN 0.222 nan 8.280 nan 0.000 0.503 208 L N 0.766 121.986 121.223 -0.005 0.000 2.081 208 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 208 L C 2.802 179.671 176.870 -0.001 0.000 1.080 208 L CA 1.147 55.984 54.840 -0.005 0.000 0.754 208 L CB -0.391 41.666 42.059 -0.004 0.000 0.893 208 L HN 0.247 nan 8.230 nan 0.000 0.433 209 Q N -0.096 119.698 119.800 -0.009 0.000 2.029 209 Q HA -0.319 4.021 4.340 -0.000 0.000 0.209 209 Q C 2.051 178.042 176.000 -0.014 0.000 0.999 209 Q CA 1.873 57.684 55.803 0.013 0.000 0.857 209 Q CB -0.326 28.414 28.738 0.004 0.000 0.926 209 Q HN 0.554 nan 8.270 nan 0.000 0.415 210 Q N 0.015 119.784 119.800 -0.052 0.000 2.387 210 Q HA -0.025 4.315 4.340 -0.000 0.000 0.211 210 Q C -0.246 175.757 176.000 0.004 0.000 0.952 210 Q CA -0.026 55.761 55.803 -0.027 0.000 0.957 210 Q CB 0.100 28.801 28.738 -0.062 0.000 1.002 210 Q HN 0.173 nan 8.270 nan 0.000 0.502 211 R N -1.262 119.240 120.500 0.003 0.000 4.024 211 R HA -0.198 4.142 4.340 -0.000 0.000 0.391 211 R C -0.745 175.557 176.300 0.003 0.000 1.157 211 R CA 1.201 57.304 56.100 0.004 0.000 1.215 211 R CB -1.942 28.363 30.300 0.007 0.000 1.738 211 R HN 0.304 nan 8.270 nan 0.000 0.566 212 N N 1.351 120.059 118.700 0.013 0.000 2.892 212 N HA 0.084 4.824 4.740 -0.000 0.000 0.300 212 N C 1.385 176.867 175.510 -0.047 0.000 1.211 212 N CA 0.591 53.641 53.050 -0.001 0.000 1.158 212 N CB -0.328 38.185 38.487 0.042 0.000 1.455 212 N HN 0.537 nan 8.380 nan 0.000 0.524 213 I N -1.395 119.150 120.570 -0.040 0.000 2.335 213 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 213 I C 1.818 177.887 176.117 -0.080 0.000 1.129 213 I CA 1.029 62.296 61.300 -0.054 0.000 1.402 213 I CB -0.220 37.757 38.000 -0.038 0.000 1.069 213 I HN 0.164 nan 8.210 nan 0.000 0.424 214 A N 1.791 124.565 122.820 -0.076 0.000 1.848 214 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 214 A C 2.121 179.620 177.584 -0.141 0.000 1.220 214 A CA 2.554 54.540 52.037 -0.085 0.000 0.645 214 A CB -1.075 17.886 19.000 -0.066 0.000 0.842 214 A HN 0.558 nan 8.150 nan 0.000 0.451 215 E N -0.174 119.889 120.200 -0.227 0.000 2.130 215 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 215 E C 2.216 178.573 176.600 -0.405 0.000 0.998 215 E CA 1.493 57.648 56.400 -0.408 0.000 0.806 215 E CB -0.524 28.682 29.700 -0.823 0.000 0.738 215 E HN 0.602 nan 8.360 nan 0.000 0.459 216 A N 0.675 123.309 122.820 -0.311 0.000 1.865 216 A HA -0.326 3.993 4.320 -0.000 0.000 0.217 216 A C 2.212 179.722 177.584 -0.124 0.000 1.191 216 A CA 1.982 53.923 52.037 -0.160 0.000 0.623 216 A CB -0.749 18.200 19.000 -0.085 0.000 0.826 216 A HN 0.222 nan 8.150 nan 0.000 0.444 217 Q N -0.110 119.624 119.800 -0.110 0.000 2.062 217 Q HA -0.129 4.211 4.340 -0.000 0.000 0.209 217 Q C 1.996 177.954 176.000 -0.070 0.000 0.996 217 Q CA 2.642 58.397 55.803 -0.080 0.000 0.859 217 Q CB -1.282 27.416 28.738 -0.066 0.000 0.920 217 Q HN 0.523 nan 8.270 nan 0.000 0.415 218 G N 0.738 109.487 108.800 -0.084 0.000 2.491 218 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 218 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 218 G C 1.356 176.225 174.900 -0.053 0.000 1.180 218 G CA 1.036 46.098 45.100 -0.064 0.000 0.774 218 G HN 0.419 nan 8.290 nan 0.000 0.562 219 I N 1.229 121.755 120.570 -0.074 0.000 2.399 219 I HA -0.144 4.026 4.170 -0.000 0.000 0.254 219 I C 2.818 178.903 176.117 -0.052 0.000 1.146 219 I CA 0.838 62.101 61.300 -0.061 0.000 1.412 219 I CB -0.891 37.081 38.000 -0.047 0.000 1.076 219 I HN 0.088 nan 8.210 nan 0.000 0.432 220 V N 0.385 120.278 119.914 -0.035 0.000 2.379 220 V HA -0.137 3.983 4.120 -0.000 0.000 0.243 220 V C 2.248 178.390 176.094 0.082 0.000 1.035 220 V CA 1.103 63.419 62.300 0.026 0.000 1.035 220 V CB -0.765 31.029 31.823 -0.048 0.000 0.673 220 V HN 0.352 nan 8.190 nan 0.000 0.457 221 E N 0.436 120.658 120.200 0.037 0.000 2.204 221 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 221 E C 2.175 178.809 176.600 0.056 0.000 0.990 221 E CA 1.189 57.619 56.400 0.049 0.000 0.821 221 E CB -0.142 29.572 29.700 0.023 0.000 0.750 221 E HN 0.535 nan 8.360 nan 0.000 0.477 222 L N 0.703 121.948 121.223 0.036 0.000 2.072 222 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 222 L C 2.228 179.142 176.870 0.074 0.000 1.079 222 L CA 0.834 55.711 54.840 0.062 0.000 0.752 222 L CB 0.011 42.090 42.059 0.034 0.000 0.906 222 L HN 0.165 nan 8.230 nan 0.000 0.436 223 L N -0.470 120.700 121.223 -0.089 0.000 2.465 223 L HA -0.160 4.180 4.340 -0.000 0.000 0.224 223 L C 2.083 178.854 176.870 -0.165 0.000 1.145 223 L CA 0.543 55.151 54.840 -0.386 0.000 0.834 223 L CB 0.048 41.822 42.059 -0.476 0.000 0.944 223 L HN 0.347 nan 8.230 nan 0.000 0.451 224 L N -2.051 119.200 121.223 0.046 0.000 2.416 224 L HA 0.057 4.397 4.340 -0.000 0.000 0.216 224 L C 1.480 178.416 176.870 0.110 0.000 1.098 224 L CA -0.176 54.722 54.840 0.097 0.000 0.840 224 L CB -0.012 42.126 42.059 0.131 0.000 0.981 224 L HN 0.034 nan 8.230 nan 0.000 0.462 225 S N 0.376 116.149 115.700 0.122 0.000 2.561 225 S HA -0.177 4.293 4.470 -0.000 0.000 0.294 225 S C 1.309 175.993 174.600 0.139 0.000 1.294 225 S CA -0.170 58.104 58.200 0.124 0.000 1.055 225 S CB 0.295 63.577 63.200 0.137 0.000 0.819 225 S HN 0.308 nan 8.310 nan 0.000 0.503 226 D N 2.432 122.893 120.400 0.102 0.000 2.192 226 D HA -0.254 4.386 4.640 -0.000 0.000 0.189 226 D C 1.493 177.853 176.300 0.100 0.000 1.007 226 D CA 2.156 56.210 54.000 0.090 0.000 0.859 226 D CB -0.304 40.536 40.800 0.066 0.000 0.936 226 D HN 0.884 nan 8.370 nan 0.000 0.447 227 Y N -0.311 119.950 120.300 -0.066 0.000 2.228 227 Y HA -0.299 4.251 4.550 -0.000 0.000 0.285 227 Y C 1.661 177.424 175.900 -0.228 0.000 1.178 227 Y CA 1.837 59.821 58.100 -0.193 0.000 1.202 227 Y CB -0.445 37.808 38.460 -0.345 0.000 0.974 227 Y HN 0.157 nan 8.280 nan 0.000 0.527 228 Y N -1.896 118.412 120.300 0.012 0.000 2.539 228 Y HA -0.006 4.544 4.550 -0.000 0.000 0.284 228 Y C 2.677 178.761 175.900 0.308 0.000 1.134 228 Y CA 0.515 58.626 58.100 0.019 0.000 1.251 228 Y CB -0.297 38.008 38.460 -0.258 0.000 1.260 228 Y HN 0.094 nan 8.280 nan 0.000 0.528 229 S N -0.997 114.928 115.700 0.375 0.000 2.522 229 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 229 S C 1.192 175.875 174.600 0.138 0.000 0.986 229 S CA 0.959 59.333 58.200 0.289 0.000 0.929 229 S CB -0.451 62.855 63.200 0.178 0.000 0.769 229 S HN 0.148 nan 8.310 nan 0.000 0.529 230 V N 0.473 120.448 119.914 0.101 0.000 3.278 230 V HA 0.175 4.295 4.120 -0.000 0.000 0.215 230 V C 2.207 178.305 176.094 0.008 0.000 1.287 230 V CA 0.161 62.486 62.300 0.041 0.000 1.302 230 V CB -0.639 31.205 31.823 0.035 0.000 1.228 230 V HN 0.196 nan 8.190 nan 0.000 0.523 231 E N 1.164 121.349 120.200 -0.025 0.000 2.273 231 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 231 E C 1.049 177.585 176.600 -0.107 0.000 1.002 231 E CA 1.238 57.587 56.400 -0.084 0.000 0.828 231 E CB -0.053 29.552 29.700 -0.158 0.000 0.747 231 E HN 0.671 nan 8.360 nan 0.000 0.491 232 Q N -0.546 119.217 119.800 -0.061 0.000 2.158 232 Q HA 0.176 4.516 4.340 -0.000 0.000 0.306 232 Q C 0.724 176.727 176.000 0.005 0.000 0.878 232 Q CA -0.220 55.575 55.803 -0.012 0.000 1.136 232 Q CB 0.727 29.495 28.738 0.051 0.000 1.253 232 Q HN 0.043 nan 8.270 nan 0.000 0.441 233 K N 0.679 121.068 120.400 -0.019 0.000 2.206 233 K HA -0.300 4.020 4.320 -0.000 0.000 0.211 233 K C 1.511 178.057 176.600 -0.090 0.000 1.047 233 K CA 1.534 57.789 56.287 -0.053 0.000 0.933 233 K CB 0.142 32.618 32.500 -0.040 0.000 0.721 233 K HN 0.278 nan 8.250 nan 0.000 0.471 234 E N 1.057 121.226 120.200 -0.052 0.000 1.994 234 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 234 E C 0.925 177.481 176.600 -0.073 0.000 0.982 234 E CA 1.095 57.465 56.400 -0.049 0.000 0.855 234 E CB -0.528 29.180 29.700 0.013 0.000 0.806 234 E HN 0.480 nan 8.360 nan 0.000 0.495 235 N N 0.388 119.113 118.700 0.043 0.000 2.926 235 N HA 0.100 4.840 4.740 -0.000 0.000 0.284 235 N C 0.398 175.809 175.510 -0.165 0.000 1.303 235 N CA 0.475 53.614 53.050 0.149 0.000 1.062 235 N CB 0.532 39.356 38.487 0.561 0.000 1.389 235 N HN 0.042 nan 8.380 nan 0.000 0.538 236 A N -0.505 122.007 122.820 -0.513 0.000 2.027 236 A HA 0.121 4.441 4.320 -0.000 0.000 0.196 236 A C 1.643 178.657 177.584 -0.949 0.000 1.573 236 A CA -0.107 51.087 52.037 -1.406 0.000 1.097 236 A CB 0.154 18.608 19.000 -0.910 0.000 1.196 236 A HN 0.202 nan 8.150 nan 0.000 0.462 237 V N 0.190 119.813 119.914 -0.484 0.000 2.788 237 V HA -0.057 4.063 4.120 -0.000 0.000 0.251 237 V C 2.245 178.150 176.094 -0.315 0.000 1.068 237 V CA 1.729 63.821 62.300 -0.346 0.000 1.090 237 V CB 0.189 31.872 31.823 -0.234 0.000 0.710 237 V HN 0.556 nan 8.190 nan 0.000 0.467 238 L N -0.068 120.971 121.223 -0.308 0.000 2.079 238 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 238 L C 1.786 178.392 176.870 -0.442 0.000 1.081 238 L CA 2.288 56.902 54.840 -0.376 0.000 0.752 238 L CB -0.662 41.153 42.059 -0.406 0.000 0.896 238 L HN 0.471 nan 8.230 nan 0.000 0.433 239 Y N -1.145 118.981 120.300 -0.290 0.000 2.468 239 Y HA 0.140 4.690 4.550 -0.000 0.000 0.268 239 Y C 2.130 177.952 175.900 -0.131 0.000 1.177 239 Y CA 0.096 58.100 58.100 -0.160 0.000 1.265 239 Y CB -0.270 38.161 38.460 -0.048 0.000 1.103 239 Y HN 0.175 nan 8.280 nan 0.000 0.522 240 K N 1.591 121.916 120.400 -0.126 0.000 2.001 240 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 240 K C -0.748 175.900 176.600 0.080 0.000 1.050 240 K CA 1.917 58.173 56.287 -0.051 0.000 0.934 240 K CB -1.058 31.368 32.500 -0.123 0.000 0.718 240 K HN 0.155 nan 8.250 nan 0.000 0.443 241 P HA -0.245 nan 4.420 nan 0.000 0.206 241 P C 1.075 178.386 177.300 0.019 0.000 1.142 241 P CA 2.226 65.273 63.100 -0.088 0.000 0.946 241 P CB -0.554 30.985 31.700 -0.267 0.000 0.777 242 T N -0.298 114.288 114.554 0.054 0.000 2.653 242 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 242 T C 1.569 176.430 174.700 0.267 0.000 1.037 242 T CA 1.993 64.269 62.100 0.293 0.000 1.159 242 T CB -1.276 67.796 68.868 0.340 0.000 0.859 242 T HN 0.088 nan 8.240 nan 0.000 0.449 243 F N 1.748 121.791 119.950 0.155 0.000 2.043 243 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 243 F C 2.122 177.962 175.800 0.067 0.000 1.121 243 F CA 1.352 59.444 58.000 0.154 0.000 1.199 243 F CB -0.647 38.515 39.000 0.269 0.000 0.968 243 F HN 0.061 nan 8.300 nan 0.000 0.478 244 L N 0.091 121.426 121.223 0.186 0.000 1.997 244 L HA -0.341 3.999 4.340 -0.000 0.000 0.216 244 L C 2.837 179.589 176.870 -0.197 0.000 1.074 244 L CA 1.470 56.297 54.840 -0.022 0.000 0.763 244 L CB -1.548 40.526 42.059 0.025 0.000 0.890 244 L HN 0.380 nan 8.230 nan 0.000 0.434 245 A N 1.038 123.778 122.820 -0.134 0.000 1.863 245 A HA -0.353 3.967 4.320 -0.000 0.000 0.218 245 A C 1.920 179.369 177.584 -0.225 0.000 1.233 245 A CA 2.831 54.721 52.037 -0.245 0.000 0.655 245 A CB -1.334 17.714 19.000 0.080 0.000 0.839 245 A HN 0.639 nan 8.150 nan 0.000 0.454 246 N N -0.495 118.129 118.700 -0.128 0.000 2.137 246 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 246 N C 1.978 177.344 175.510 -0.240 0.000 1.017 246 N CA 1.366 54.327 53.050 -0.149 0.000 0.859 246 N CB -0.264 38.131 38.487 -0.152 0.000 1.002 246 N HN 0.615 nan 8.380 nan 0.000 0.428 247 Q N 0.559 120.139 119.800 -0.367 0.000 2.112 247 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 247 Q C 2.132 178.005 176.000 -0.212 0.000 0.987 247 Q CA 1.197 56.792 55.803 -0.347 0.000 0.858 247 Q CB -0.163 28.352 28.738 -0.371 0.000 0.905 247 Q HN 0.544 nan 8.270 nan 0.000 0.420 248 I N 0.318 120.754 120.570 -0.224 0.000 2.110 248 I HA -0.265 3.905 4.170 -0.000 0.000 0.236 248 I C 2.734 178.807 176.117 -0.074 0.000 1.068 248 I CA 1.649 62.847 61.300 -0.170 0.000 1.333 248 I CB -0.874 36.936 38.000 -0.317 0.000 1.054 248 I HN 0.291 nan 8.210 nan 0.000 0.402 249 T N 0.256 114.781 114.554 -0.048 0.000 2.848 249 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 249 T C 1.743 176.437 174.700 -0.011 0.000 1.081 249 T CA 1.618 63.731 62.100 0.023 0.000 1.125 249 T CB -0.531 68.371 68.868 0.056 0.000 0.848 249 T HN 0.435 nan 8.240 nan 0.000 0.503 250 L N 0.023 121.214 121.223 -0.054 0.000 2.221 250 L HA 0.473 4.812 4.340 -0.000 0.000 0.202 250 L C 2.881 179.723 176.870 -0.046 0.000 1.074 250 L CA 1.001 55.807 54.840 -0.056 0.000 0.795 250 L CB -0.739 41.266 42.059 -0.090 0.000 0.960 250 L HN 0.245 nan 8.230 nan 0.000 0.458 251 A N 0.581 123.367 122.820 -0.056 0.000 2.024 251 A HA -0.052 4.267 4.320 -0.000 0.000 0.220 251 A C 1.399 178.971 177.584 -0.019 0.000 1.164 251 A CA 0.963 52.976 52.037 -0.041 0.000 0.643 251 A CB -0.803 18.168 19.000 -0.048 0.000 0.806 251 A HN 0.446 nan 8.150 nan 0.000 0.451 255 G N 2.352 111.148 108.800 -0.006 0.000 2.370 255 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.293 255 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.293 255 G C -0.310 174.588 174.900 -0.004 0.000 0.992 255 G CA 0.520 45.618 45.100 -0.004 0.000 1.247 255 G HN 0.307 nan 8.290 nan 0.000 0.505 256 L N 0.602 121.822 121.223 -0.005 0.000 2.322 256 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 256 L C 1.302 178.170 176.870 -0.002 0.000 1.014 256 L CA -1.258 53.579 54.840 -0.005 0.000 0.815 256 L CB 1.255 43.307 42.059 -0.010 0.000 1.247 256 L HN 0.198 nan 8.230 nan 0.000 0.421 257 D N 0.757 121.156 120.400 -0.000 0.000 2.191 257 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 257 D C 1.609 177.911 176.300 0.003 0.000 1.007 257 D CA 2.142 56.143 54.000 0.003 0.000 0.865 257 D CB -0.495 40.307 40.800 0.003 0.000 0.929 257 D HN 0.727 nan 8.370 nan 0.000 0.447 258 T N 1.223 115.776 114.554 -0.002 0.000 2.924 258 T HA -0.325 4.025 4.350 -0.000 0.000 0.256 258 T C 1.534 176.228 174.700 -0.009 0.000 1.033 258 T CA 1.750 63.846 62.100 -0.007 0.000 1.165 258 T CB -0.479 68.380 68.868 -0.016 0.000 0.814 258 T HN 0.353 nan 8.240 nan 0.000 0.509 259 E N 0.903 121.104 120.200 0.001 0.000 2.245 259 E HA -0.308 4.042 4.350 -0.000 0.000 0.217 259 E C 1.567 178.173 176.600 0.010 0.000 1.069 259 E CA 2.195 58.605 56.400 0.016 0.000 0.877 259 E CB -0.168 29.561 29.700 0.048 0.000 0.757 259 E HN 0.737 nan 8.360 nan 0.000 0.464 260 D N 0.339 120.746 120.400 0.011 0.000 2.128 260 D HA -0.156 4.483 4.640 -0.000 0.000 0.213 260 D C 2.196 178.494 176.300 -0.003 0.000 0.983 260 D CA 0.368 54.373 54.000 0.009 0.000 0.889 260 D CB -1.027 39.783 40.800 0.016 0.000 1.018 260 D HN 0.159 nan 8.370 nan 0.000 0.448 261 L N 1.214 122.437 121.223 0.001 0.000 2.171 261 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 261 L C 2.045 178.912 176.870 -0.006 0.000 1.084 261 L CA 1.863 56.703 54.840 0.001 0.000 0.771 261 L CB -0.790 41.272 42.059 0.004 0.000 0.890 261 L HN 0.038 nan 8.230 nan 0.000 0.437 262 T N -0.118 114.424 114.554 -0.020 0.000 2.739 262 T HA -0.078 4.272 4.350 -0.000 0.000 0.246 262 T C 1.372 176.036 174.700 -0.060 0.000 1.058 262 T CA 1.057 63.134 62.100 -0.039 0.000 1.184 262 T CB -0.397 68.429 68.868 -0.070 0.000 0.887 262 T HN 0.619 nan 8.240 nan 0.000 0.408 263 N N 1.613 120.257 118.700 -0.093 0.000 2.635 263 N HA -0.089 4.651 4.740 -0.000 0.000 0.191 263 N C 1.508 176.993 175.510 -0.042 0.000 1.155 263 N CA 0.601 53.586 53.050 -0.107 0.000 0.927 263 N CB -0.382 38.038 38.487 -0.111 0.000 0.976 263 N HN 0.244 nan 8.380 nan 0.000 0.448 264 Q N 0.090 119.875 119.800 -0.024 0.000 2.083 264 Q HA 0.051 4.391 4.340 -0.000 0.000 0.198 264 Q C 1.748 177.749 176.000 0.001 0.000 0.969 264 Q CA 0.759 56.559 55.803 -0.005 0.000 0.838 264 Q CB -0.286 28.453 28.738 0.001 0.000 0.900 264 Q HN 0.379 nan 8.270 nan 0.000 0.436 265 L N -0.412 120.810 121.223 -0.001 0.000 1.955 265 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 265 L C 2.515 179.392 176.870 0.012 0.000 1.072 265 L CA 1.282 56.127 54.840 0.007 0.000 0.755 265 L CB -1.357 40.710 42.059 0.014 0.000 0.888 265 L HN 0.004 nan 8.230 nan 0.000 0.432 266 V N -0.470 119.447 119.914 0.005 0.000 2.324 266 V HA -0.386 3.733 4.120 -0.000 0.000 0.250 266 V C 2.673 178.807 176.094 0.066 0.000 1.060 266 V CA 2.119 64.439 62.300 0.033 0.000 1.042 266 V CB -0.370 31.462 31.823 0.015 0.000 0.650 266 V HN 0.478 nan 8.190 nan 0.000 0.450 267 K N -0.203 120.226 120.400 0.048 0.000 1.963 267 K HA -0.094 4.226 4.320 -0.000 0.000 0.216 267 K C 1.071 177.698 176.600 0.045 0.000 1.045 267 K CA 1.421 57.739 56.287 0.053 0.000 0.954 267 K CB -0.305 32.213 32.500 0.031 0.000 0.732 267 K HN 0.398 nan 8.250 nan 0.000 0.442 268 L N 1.590 122.831 121.223 0.030 0.000 2.544 268 L HA -0.002 4.338 4.340 -0.000 0.000 0.240 268 L C 0.424 177.306 176.870 0.020 0.000 1.421 268 L CA 0.022 54.875 54.840 0.023 0.000 1.206 268 L CB -0.277 41.791 42.059 0.015 0.000 1.463 268 L HN 0.495 nan 8.230 nan 0.000 0.437 269 D N -2.166 118.255 120.400 0.036 0.000 2.167 269 D HA -0.056 4.584 4.640 -0.000 0.000 0.191 269 D C 0.030 176.378 176.300 0.081 0.000 1.452 269 D CA 0.183 54.201 54.000 0.030 0.000 1.235 269 D CB 0.431 41.240 40.800 0.016 0.000 2.541 269 D HN 0.231 nan 8.370 nan 0.000 0.275 270 H N 0.351 119.405 119.070 -0.028 0.000 3.024 270 H HA 0.743 5.299 4.556 -0.000 0.000 0.305 270 H C -1.010 174.334 175.328 0.028 0.000 1.506 270 H CA -0.165 55.865 56.048 -0.030 0.000 1.324 270 H CB 1.678 31.381 29.762 -0.097 0.000 1.925 270 H HN -0.048 nan 8.280 nan 0.000 0.661 271 E N 0.995 120.970 120.200 -0.375 0.000 3.428 271 E HA 0.135 4.485 4.350 -0.000 0.000 0.286 271 E C -1.209 175.130 176.600 -0.435 0.000 1.204 271 E CA -0.445 55.800 56.400 -0.258 0.000 1.015 271 E CB 0.300 29.940 29.700 -0.100 0.000 1.370 271 E HN 0.542 nan 8.360 nan 0.000 0.391 272 H N -0.853 117.867 119.070 -0.583 0.000 2.812 272 H HA 0.687 5.243 4.556 -0.000 0.000 0.355 272 H C 1.184 176.413 175.328 -0.164 0.000 1.207 272 H CA -0.105 55.714 56.048 -0.383 0.000 1.217 272 H CB 0.769 30.341 29.762 -0.318 0.000 1.874 272 H HN 0.134 nan 8.280 nan 0.000 0.581 273 A N 1.475 124.010 122.820 -0.476 0.000 1.818 273 A HA -0.418 3.902 4.320 -0.000 0.000 0.310 273 A C 2.184 179.468 177.584 -0.501 0.000 3.572 273 A CA 3.211 54.893 52.037 -0.592 0.000 0.984 273 A CB -2.047 16.645 19.000 -0.514 0.000 0.719 273 A HN 0.788 nan 8.150 nan 0.000 0.500 274 F N -0.004 119.620 119.950 -0.543 0.000 2.087 274 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 274 F C 2.102 177.892 175.800 -0.018 0.000 1.100 274 F CA 2.352 60.263 58.000 -0.149 0.000 1.226 274 F CB -0.110 38.867 39.000 -0.038 0.000 0.983 274 F HN 0.289 nan 8.300 nan 0.000 0.479 275 I N 0.098 120.760 120.570 0.154 0.000 2.406 275 I HA -0.188 3.982 4.170 -0.000 0.000 0.249 275 I C 2.276 178.380 176.117 -0.022 0.000 1.122 275 I CA 1.122 62.486 61.300 0.106 0.000 1.431 275 I CB -1.159 36.942 38.000 0.169 0.000 1.087 275 I HN 0.135 nan 8.210 nan 0.000 0.424 276 K N 0.834 121.162 120.400 -0.120 0.000 2.020 276 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 276 K C 2.165 178.710 176.600 -0.091 0.000 1.050 276 K CA 1.890 58.088 56.287 -0.148 0.000 0.929 276 K CB -0.394 31.944 32.500 -0.272 0.000 0.714 276 K HN 0.442 nan 8.250 nan 0.000 0.443 277 H N -2.460 116.530 119.070 -0.133 0.000 2.299 277 H HA -0.115 4.441 4.556 -0.000 0.000 0.302 277 H C 2.044 177.258 175.328 -0.189 0.000 1.078 277 H CA 1.384 57.334 56.048 -0.163 0.000 1.323 277 H CB -0.210 29.430 29.762 -0.202 0.000 1.381 277 H HN 0.421 nan 8.280 nan 0.000 0.498 278 H N 0.861 119.782 119.070 -0.249 0.000 2.431 278 H HA -0.174 4.382 4.556 -0.000 0.000 0.297 278 H C 2.054 177.310 175.328 -0.119 0.000 1.115 278 H CA 1.729 57.606 56.048 -0.285 0.000 1.277 278 H CB 0.244 29.767 29.762 -0.399 0.000 1.372 278 H HN 0.349 nan 8.280 nan 0.000 0.516 279 Q N 0.296 120.095 119.800 -0.002 0.000 1.969 279 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 279 Q C 2.324 178.296 176.000 -0.046 0.000 0.978 279 Q CA 1.423 57.224 55.803 -0.004 0.000 0.830 279 Q CB -0.586 28.166 28.738 0.023 0.000 0.896 279 Q HN 0.692 nan 8.270 nan 0.000 0.431 280 E N 1.003 121.188 120.200 -0.024 0.000 2.086 280 E HA -0.229 4.121 4.350 -0.000 0.000 0.205 280 E C 2.027 178.600 176.600 -0.046 0.000 1.027 280 E CA 1.251 57.640 56.400 -0.019 0.000 0.830 280 E CB -0.205 29.502 29.700 0.011 0.000 0.751 280 E HN 0.308 nan 8.360 nan 0.000 0.456 281 I N 1.206 121.723 120.570 -0.089 0.000 2.226 281 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 281 I C 2.155 178.211 176.117 -0.101 0.000 1.100 281 I CA 1.886 63.121 61.300 -0.109 0.000 1.374 281 I CB -0.598 37.297 38.000 -0.174 0.000 1.057 281 I HN 0.290 nan 8.210 nan 0.000 0.413 282 D N 0.831 121.122 120.400 -0.181 0.000 2.144 282 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 282 D C 2.066 178.364 176.300 -0.003 0.000 0.984 282 D CA 1.436 55.353 54.000 -0.138 0.000 0.834 282 D CB 0.320 41.003 40.800 -0.195 0.000 0.955 282 D HN 0.487 nan 8.370 nan 0.000 0.465 283 A N 1.185 124.000 122.820 -0.009 0.000 1.841 283 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 283 A C 2.208 179.815 177.584 0.037 0.000 1.195 283 A CA 1.443 53.491 52.037 0.018 0.000 0.611 283 A CB -0.527 18.475 19.000 0.004 0.000 0.835 283 A HN 0.150 nan 8.150 nan 0.000 0.443 284 K N -1.780 118.637 120.400 0.028 0.000 2.144 284 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 284 K C 1.727 178.367 176.600 0.066 0.000 1.047 284 K CA 2.019 58.326 56.287 0.034 0.000 0.927 284 K CB -0.356 32.160 32.500 0.026 0.000 0.716 284 K HN 0.511 nan 8.250 nan 0.000 0.454 285 F N 1.900 121.824 119.950 -0.043 0.000 2.098 285 F HA -0.153 4.374 4.527 -0.000 0.000 0.294 285 F C 1.953 177.746 175.800 -0.011 0.000 1.107 285 F CA 1.440 59.421 58.000 -0.032 0.000 1.234 285 F CB -0.040 38.930 39.000 -0.050 0.000 1.002 285 F HN 0.013 nan 8.300 nan 0.000 0.472 286 D N 0.111 120.604 120.400 0.156 0.000 2.265 286 D HA -0.215 4.425 4.640 -0.000 0.000 0.208 286 D C 2.050 178.346 176.300 -0.006 0.000 0.977 286 D CA 1.094 55.137 54.000 0.071 0.000 0.871 286 D CB -0.311 40.536 40.800 0.078 0.000 0.925 286 D HN 0.531 nan 8.370 nan 0.000 0.485 287 E N 0.536 120.729 120.200 -0.012 0.000 2.150 287 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 287 E C 2.079 178.654 176.600 -0.040 0.000 0.985 287 E CA 0.387 56.773 56.400 -0.022 0.000 0.814 287 E CB 0.105 29.798 29.700 -0.011 0.000 0.752 287 E HN 0.289 nan 8.360 nan 0.000 0.466 288 L N 0.217 121.382 121.223 -0.096 0.000 2.446 288 L HA -0.019 4.321 4.340 -0.000 0.000 0.219 288 L C 2.286 179.149 176.870 -0.013 0.000 1.116 288 L CA -0.031 54.777 54.840 -0.053 0.000 0.844 288 L CB 0.130 42.059 42.059 -0.218 0.000 0.970 288 L HN 0.030 nan 8.230 nan 0.000 0.457 289 V N -0.073 119.770 119.914 -0.117 0.000 2.427 289 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 289 V C 2.675 178.769 176.094 0.001 0.000 1.051 289 V CA 1.371 63.637 62.300 -0.056 0.000 1.048 289 V CB -0.494 31.305 31.823 -0.039 0.000 0.666 289 V HN 0.431 nan 8.190 nan 0.000 0.456 290 R N 0.604 121.093 120.500 -0.019 0.000 2.066 290 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 290 R C 2.139 178.393 176.300 -0.077 0.000 1.131 290 R CA 1.100 57.178 56.100 -0.035 0.000 0.955 290 R CB -0.775 29.502 30.300 -0.038 0.000 0.851 290 R HN 0.410 nan 8.270 nan 0.000 0.432 291 K N -0.085 120.257 120.400 -0.096 0.000 2.574 291 K HA -0.090 4.230 4.320 -0.000 0.000 0.193 291 K C -0.402 175.772 176.600 -0.710 0.000 1.035 291 K CA 0.692 56.788 56.287 -0.319 0.000 0.982 291 K CB 0.229 32.558 32.500 -0.284 0.000 0.795 291 K HN 0.150 nan 8.250 nan 0.000 0.491 292 Y N 0.958 121.212 120.300 -0.076 0.000 2.512 292 Y HA 0.144 4.694 4.550 -0.000 0.000 0.326 292 Y C -0.576 175.293 175.900 -0.051 0.000 1.008 292 Y CA -1.584 56.477 58.100 -0.066 0.000 1.139 292 Y CB 0.181 38.592 38.460 -0.081 0.000 1.137 292 Y HN 0.025 nan 8.280 nan 0.000 0.630 293 D N 0.000 120.406 120.400 0.010 0.000 6.856 293 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 293 D CA 0.000 54.007 54.000 0.011 0.000 0.868 293 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 293 D HN 0.000 nan 8.370 nan 0.000 0.683