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 2ptf_1_B DATA FIRST_RESID 15 DATA SEQUENCE VEYTHFKDLQ ALEMERGRLY ETIVVTWDDS MVGNAAPIGV LCTGDDTVTL DATA SEQUENCE YLYQGTRTVE NVLNNGRFTV NVTLDPLIFT DSTLGDLEED MFSHYRDFLH DATA SEQUENCE LRGADAFFTA EVVSVKKLVX XXXXXESELH VVKARAGDVM RAESFRMALN DATA SEQUENCE RGIYAVIESL IAYTRAEFSD PLVLRERIAE MNRVARKVGG PREKEAMRRI DATA SEQUENCE IQALES 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 175.967 176.094 -0.211 0.000 1.182 15 V CA 0.000 62.235 62.300 -0.109 0.000 1.235 15 V CB 0.000 31.707 31.823 -0.194 0.000 1.184 16 E N 1.921 121.970 120.200 -0.251 0.000 2.249 16 E HA 0.573 4.924 4.350 0.001 0.000 0.280 16 E C -1.779 174.601 176.600 -0.367 0.000 1.016 16 E CA -0.383 55.908 56.400 -0.182 0.000 0.830 16 E CB 1.915 31.581 29.700 -0.057 0.000 1.081 16 E HN 0.670 nan 8.360 nan 0.000 0.395 17 Y N 0.161 120.490 120.300 0.048 0.000 2.509 17 Y HA 0.302 4.852 4.550 0.001 0.000 0.341 17 Y C 0.372 176.263 175.900 -0.016 0.000 1.038 17 Y CA -0.688 57.413 58.100 0.002 0.000 1.089 17 Y CB 2.105 40.526 38.460 -0.065 0.000 1.241 17 Y HN 0.283 nan 8.280 nan 0.000 0.468 18 T N 1.688 116.328 114.554 0.143 0.000 2.888 18 T HA 0.175 4.525 4.350 0.001 0.000 0.284 18 T C -1.003 173.617 174.700 -0.134 0.000 1.017 18 T CA -0.690 61.392 62.100 -0.030 0.000 1.022 18 T CB 0.781 69.596 68.868 -0.088 0.000 1.013 18 T HN 0.547 nan 8.240 nan 0.000 0.465 19 H N 1.964 120.811 119.070 -0.371 0.000 2.487 19 H HA 0.524 5.081 4.556 0.001 0.000 0.333 19 H C -1.409 173.567 175.328 -0.587 0.000 1.114 19 H CA -0.271 55.581 56.048 -0.327 0.000 1.310 19 H CB 0.435 30.076 29.762 -0.202 0.000 1.462 19 H HN 0.454 nan 8.280 nan 0.000 0.516 20 F N 1.904 121.419 119.950 -0.726 0.000 2.629 20 F HA 0.245 4.772 4.527 0.000 0.000 0.316 20 F C 1.367 176.867 175.800 -0.501 0.000 1.081 20 F CA -0.857 56.883 58.000 -0.432 0.000 0.954 20 F CB 1.690 40.496 39.000 -0.324 0.000 1.337 20 F HN 0.436 nan 8.300 nan 0.000 0.474 21 K N -0.289 120.079 120.400 -0.052 0.000 2.076 21 K HA 0.010 4.331 4.320 0.001 0.000 0.204 21 K C -0.458 176.069 176.600 -0.122 0.000 1.051 21 K CA 1.397 57.642 56.287 -0.071 0.000 0.949 21 K CB 0.010 32.504 32.500 -0.009 0.000 0.726 21 K HN 0.720 nan 8.250 nan 0.000 0.443 22 D N -2.458 117.857 120.400 -0.142 0.000 2.921 22 D HA 0.057 4.697 4.640 0.001 0.000 0.329 22 D C 0.514 176.642 176.300 -0.286 0.000 1.293 22 D CA -0.711 53.165 54.000 -0.206 0.000 0.964 22 D CB 0.091 40.801 40.800 -0.150 0.000 1.435 22 D HN -0.186 nan 8.370 nan 0.000 0.548 23 L N -0.368 120.658 121.223 -0.329 0.000 2.291 23 L HA -0.027 4.314 4.340 0.001 0.000 0.214 23 L C 2.201 178.894 176.870 -0.295 0.000 1.120 23 L CA 0.782 55.386 54.840 -0.394 0.000 0.799 23 L CB -0.547 41.257 42.059 -0.424 0.000 0.925 23 L HN 0.346 nan 8.230 nan 0.000 0.446 24 Q N 0.336 120.005 119.800 -0.217 0.000 2.234 24 Q HA -0.201 4.140 4.340 0.001 0.000 0.206 24 Q C 2.392 178.252 176.000 -0.233 0.000 0.980 24 Q CA 1.492 57.192 55.803 -0.172 0.000 0.869 24 Q CB -0.259 28.408 28.738 -0.117 0.000 0.912 24 Q HN 0.585 nan 8.270 nan 0.000 0.436 25 A N 0.440 123.057 122.820 -0.337 0.000 2.121 25 A HA -0.072 4.249 4.320 0.001 0.000 0.218 25 A C 1.668 178.905 177.584 -0.577 0.000 1.154 25 A CA 0.851 52.554 52.037 -0.556 0.000 0.679 25 A CB -0.113 18.385 19.000 -0.836 0.000 0.795 25 A HN 0.299 nan 8.150 nan 0.000 0.458 26 L N -1.620 119.318 121.223 -0.474 0.000 2.728 26 L HA 0.179 4.519 4.340 0.001 0.000 0.238 26 L C -0.028 176.786 176.870 -0.093 0.000 1.143 26 L CA 0.026 54.563 54.840 -0.505 0.000 0.937 26 L CB -0.289 41.461 42.059 -0.516 0.000 1.225 26 L HN 0.392 nan 8.230 nan 0.000 0.507 27 E N 0.551 120.686 120.200 -0.108 0.000 2.440 27 E HA -0.227 4.124 4.350 0.001 0.000 0.246 27 E C 0.041 176.621 176.600 -0.033 0.000 1.165 27 E CA 0.335 56.718 56.400 -0.027 0.000 0.726 27 E CB -1.044 28.689 29.700 0.055 0.000 1.271 27 E HN 0.473 nan 8.360 nan 0.000 0.397 28 M N 0.604 120.115 119.600 -0.148 0.000 2.233 28 M HA 0.182 4.663 4.480 0.001 0.000 0.350 28 M C 0.414 176.748 176.300 0.057 0.000 1.176 28 M CA 0.718 55.910 55.300 -0.181 0.000 1.150 28 M CB 0.797 33.159 32.600 -0.396 0.000 1.530 28 M HN 0.010 nan 8.290 nan 0.000 0.459 29 E N 2.093 122.453 120.200 0.267 0.000 2.195 29 E HA 0.337 4.688 4.350 0.001 0.000 0.271 29 E C -0.918 175.785 176.600 0.171 0.000 0.923 29 E CA -0.819 55.685 56.400 0.173 0.000 0.790 29 E CB 1.499 31.295 29.700 0.159 0.000 1.155 29 E HN 0.500 nan 8.360 nan 0.000 0.402 30 R N 1.051 121.608 120.500 0.095 0.000 2.585 30 R HA 0.142 4.483 4.340 0.001 0.000 0.275 30 R C 0.905 177.251 176.300 0.076 0.000 1.018 30 R CA 0.857 57.006 56.100 0.081 0.000 1.072 30 R CB -0.006 30.323 30.300 0.048 0.000 0.953 30 R HN 0.949 nan 8.270 nan 0.000 0.419 31 G N 1.725 110.573 108.800 0.079 0.000 2.179 31 G HA2 -0.259 3.701 3.960 0.001 0.000 0.260 31 G HA3 -0.259 3.701 3.960 0.001 0.000 0.260 31 G C -0.134 174.782 174.900 0.028 0.000 0.977 31 G CA -0.099 45.034 45.100 0.055 0.000 0.641 31 G HN 0.483 nan 8.290 nan 0.000 0.533 32 R N -0.340 120.176 120.500 0.027 0.000 2.474 32 R HA 0.704 5.044 4.340 0.001 0.000 0.295 32 R C -0.249 175.928 176.300 -0.205 0.000 0.980 32 R CA -1.272 54.741 56.100 -0.145 0.000 0.934 32 R CB 1.487 31.605 30.300 -0.303 0.000 1.101 32 R HN 0.300 nan 8.270 nan 0.000 0.469 33 L N 2.802 123.866 121.223 -0.266 0.000 2.275 33 L HA 0.385 4.725 4.340 0.001 0.000 0.288 33 L C -1.102 175.583 176.870 -0.308 0.000 1.046 33 L CA -0.514 54.246 54.840 -0.132 0.000 0.805 33 L CB 0.432 42.477 42.059 -0.022 0.000 1.193 33 L HN 0.418 nan 8.230 nan 0.000 0.426 34 Y N 3.058 123.446 120.300 0.147 0.000 2.361 34 Y HA 0.394 4.944 4.550 0.001 0.000 0.332 34 Y C 0.058 176.066 175.900 0.179 0.000 1.101 34 Y CA -0.893 57.304 58.100 0.161 0.000 1.137 34 Y CB 1.219 39.792 38.460 0.189 0.000 1.207 34 Y HN 0.441 nan 8.280 nan 0.000 0.463 35 E N 2.673 123.060 120.200 0.311 0.000 2.152 35 E HA 0.250 4.601 4.350 0.001 0.000 0.285 35 E C -0.131 176.754 176.600 0.474 0.000 1.043 35 E CA -0.237 56.355 56.400 0.320 0.000 0.839 35 E CB 0.988 30.790 29.700 0.169 0.000 1.069 35 E HN 0.743 nan 8.360 nan 0.000 0.399 36 T N -0.680 114.119 114.554 0.409 0.000 2.838 36 T HA 0.590 4.941 4.350 0.001 0.000 0.292 36 T C -0.251 174.486 174.700 0.062 0.000 1.113 36 T CA -0.906 61.353 62.100 0.265 0.000 1.008 36 T CB 1.062 70.049 68.868 0.198 0.000 1.259 36 T HN 0.150 nan 8.240 nan 0.000 0.520 37 I N 2.156 122.667 120.570 -0.097 0.000 2.339 37 I HA 0.429 4.600 4.170 0.001 0.000 0.290 37 I C -0.243 175.861 176.117 -0.022 0.000 0.994 37 I CA -1.084 60.125 61.300 -0.151 0.000 1.191 37 I CB 1.208 39.048 38.000 -0.266 0.000 1.343 37 I HN 0.515 nan 8.210 nan 0.000 0.458 38 V N 7.551 127.474 119.914 0.016 0.000 2.383 38 V HA 0.303 4.423 4.120 0.001 0.000 0.275 38 V C 0.220 176.381 176.094 0.111 0.000 1.036 38 V CA -0.608 61.731 62.300 0.065 0.000 0.889 38 V CB 1.988 33.807 31.823 -0.007 0.000 0.985 38 V HN 0.417 nan 8.190 nan 0.000 0.459 39 V N 5.653 125.693 119.914 0.210 0.000 2.370 39 V HA 0.591 4.712 4.120 0.001 0.000 0.279 39 V C 0.465 176.792 176.094 0.389 0.000 1.029 39 V CA -0.179 62.321 62.300 0.333 0.000 0.870 39 V CB 1.640 33.697 31.823 0.390 0.000 0.984 39 V HN 1.045 nan 8.190 nan 0.000 0.451 40 T N 1.287 116.003 114.554 0.270 0.000 2.888 40 T HA 0.876 5.226 4.350 0.001 0.000 0.288 40 T C -1.114 173.711 174.700 0.209 0.000 1.063 40 T CA -0.829 61.266 62.100 -0.007 0.000 1.010 40 T CB 2.237 71.020 68.868 -0.141 0.000 1.214 40 T HN 0.841 nan 8.240 nan 0.000 0.533 41 W N 0.347 121.614 121.300 -0.055 0.000 3.363 41 W HA 0.597 5.258 4.660 0.001 0.000 0.306 41 W C -1.005 175.461 176.519 -0.088 0.000 1.253 41 W CA -1.020 56.256 57.345 -0.114 0.000 1.195 41 W CB 0.233 29.610 29.460 -0.139 0.000 1.366 41 W HN 0.906 nan 8.180 nan 0.000 0.551 42 D N 0.019 120.470 120.400 0.085 0.000 2.425 42 D HA 0.128 4.769 4.640 0.001 0.000 0.274 42 D C 0.828 177.178 176.300 0.085 0.000 1.242 42 D CA 0.079 54.089 54.000 0.017 0.000 1.060 42 D CB 0.384 41.181 40.800 -0.005 0.000 1.112 42 D HN 0.385 nan 8.370 nan 0.000 0.561 43 D N -1.096 119.326 120.400 0.036 0.000 2.221 43 D HA -0.092 4.549 4.640 0.001 0.000 0.204 43 D C 1.196 177.526 176.300 0.051 0.000 0.982 43 D CA 1.066 55.093 54.000 0.045 0.000 0.857 43 D CB -0.216 40.592 40.800 0.013 0.000 0.934 43 D HN 0.263 nan 8.370 nan 0.000 0.475 44 S N 0.132 115.854 115.700 0.037 0.000 2.634 44 S HA 0.094 4.565 4.470 0.001 0.000 0.221 44 S C 0.793 175.402 174.600 0.015 0.000 0.952 44 S CA -0.117 58.093 58.200 0.017 0.000 0.930 44 S CB 0.130 63.330 63.200 0.000 0.000 0.780 44 S HN 0.163 nan 8.310 nan 0.000 0.498 45 M N 0.109 119.747 119.600 0.062 0.000 2.576 45 M HA -0.136 4.344 4.480 0.001 0.000 0.200 45 M C -0.515 175.757 176.300 -0.047 0.000 0.487 45 M CA 0.314 55.628 55.300 0.024 0.000 0.553 45 M CB -2.567 29.991 32.600 -0.071 0.000 2.042 45 M HN 0.038 nan 8.290 nan 0.000 0.758 46 V N 0.788 120.686 119.914 -0.027 0.000 2.415 46 V HA 0.420 4.540 4.120 0.001 0.000 0.267 46 V C 1.655 177.636 176.094 -0.189 0.000 1.042 46 V CA 0.003 62.234 62.300 -0.114 0.000 1.000 46 V CB 0.871 32.648 31.823 -0.075 0.000 1.015 46 V HN 0.592 nan 8.190 nan 0.000 0.478 47 G N 4.017 112.518 108.800 -0.497 0.000 2.353 47 G HA2 0.180 4.140 3.960 0.001 0.000 0.239 47 G HA3 0.180 4.140 3.960 0.001 0.000 0.239 47 G C -0.235 174.279 174.900 -0.643 0.000 1.295 47 G CA -0.038 44.491 45.100 -0.951 0.000 0.884 47 G HN 0.750 nan 8.290 nan 0.000 0.537 48 N N -0.179 118.401 118.700 -0.199 0.000 2.240 48 N HA 0.684 5.425 4.740 0.001 0.000 0.302 48 N C -0.609 175.100 175.510 0.332 0.000 1.106 48 N CA -0.357 52.745 53.050 0.085 0.000 0.778 48 N CB 1.942 40.454 38.487 0.042 0.000 1.431 48 N HN 0.735 nan 8.380 nan 0.000 0.479 49 A N 1.268 124.289 122.820 0.334 0.000 2.393 49 A HA 0.929 5.250 4.320 0.001 0.000 0.306 49 A C -1.327 176.311 177.584 0.090 0.000 1.050 49 A CA -0.443 51.718 52.037 0.206 0.000 0.724 49 A CB 1.155 20.218 19.000 0.104 0.000 1.248 49 A HN 0.797 nan 8.150 nan 0.000 0.424 50 A N 2.489 125.336 122.820 0.043 0.000 2.594 50 A HA 0.888 5.208 4.320 0.001 0.000 0.295 50 A C -3.296 174.296 177.584 0.013 0.000 1.071 50 A CA -1.558 50.496 52.037 0.029 0.000 0.685 50 A CB 1.345 20.371 19.000 0.043 0.000 1.285 50 A HN 0.476 nan 8.150 nan 0.000 0.405 51 P HA 0.472 nan 4.420 nan 0.000 0.271 51 P C -0.870 176.512 177.300 0.136 0.000 1.226 51 P CA 0.240 63.413 63.100 0.122 0.000 0.765 51 P CB 0.363 32.243 31.700 0.301 0.000 0.835 52 I N 2.255 122.908 120.570 0.139 0.000 2.656 52 I HA 0.326 4.497 4.170 0.001 0.000 0.292 52 I C 0.721 176.937 176.117 0.164 0.000 1.144 52 I CA -0.733 60.640 61.300 0.122 0.000 1.038 52 I CB 1.815 39.840 38.000 0.041 0.000 1.244 52 I HN 0.354 nan 8.210 nan 0.000 0.420 53 G N 4.590 113.492 108.800 0.170 0.000 2.406 53 G HA2 0.440 4.401 3.960 0.001 0.000 0.251 53 G HA3 0.440 4.401 3.960 0.001 0.000 0.251 53 G C -0.559 174.468 174.900 0.210 0.000 1.271 53 G CA -0.109 45.106 45.100 0.192 0.000 0.859 53 G HN 0.331 nan 8.290 nan 0.000 0.540 54 V N 4.063 124.134 119.914 0.262 0.000 2.376 54 V HA 0.197 4.317 4.120 0.001 0.000 0.287 54 V C -0.129 176.163 176.094 0.329 0.000 1.015 54 V CA -0.787 61.691 62.300 0.298 0.000 0.834 54 V CB 1.342 33.377 31.823 0.353 0.000 1.001 54 V HN 0.684 nan 8.190 nan 0.000 0.428 55 L N 6.123 127.514 121.223 0.280 0.000 2.325 55 L HA 0.379 4.720 4.340 0.001 0.000 0.284 55 L C 0.280 177.300 176.870 0.250 0.000 1.089 55 L CA 0.384 55.377 54.840 0.256 0.000 0.836 55 L CB 0.492 42.711 42.059 0.266 0.000 1.184 55 L HN 0.840 nan 8.230 nan 0.000 0.444 56 C N 4.605 124.078 119.300 0.288 0.000 2.627 56 C HA 0.360 4.821 4.460 0.001 0.000 0.404 56 C C 1.659 176.733 174.990 0.140 0.000 1.340 56 C CA 0.312 59.460 59.018 0.217 0.000 1.758 56 C CB -0.911 26.998 27.740 0.281 0.000 2.501 56 C HN 0.992 nan 8.230 nan 0.000 0.588 57 T N 2.184 116.795 114.554 0.094 0.000 3.084 57 T HA 0.552 4.902 4.350 0.001 0.000 0.270 57 T C 0.519 175.243 174.700 0.039 0.000 1.008 57 T CA 0.386 62.527 62.100 0.069 0.000 0.900 57 T CB 0.157 69.065 68.868 0.067 0.000 1.084 57 T HN 1.466 nan 8.240 nan 0.000 0.538 58 G N 0.362 109.174 108.800 0.019 0.000 2.317 58 G HA2 0.290 4.251 3.960 0.001 0.000 0.293 58 G HA3 0.290 4.251 3.960 0.001 0.000 0.293 58 G C -0.952 173.922 174.900 -0.043 0.000 1.287 58 G CA -0.262 44.835 45.100 -0.006 0.000 0.850 58 G HN -0.075 nan 8.290 nan 0.000 0.515 59 D N 0.081 120.448 120.400 -0.054 0.000 2.178 59 D HA -0.027 4.614 4.640 0.001 0.000 0.201 59 D C 1.323 177.539 176.300 -0.140 0.000 0.980 59 D CA 1.973 55.919 54.000 -0.090 0.000 0.842 59 D CB 0.224 40.982 40.800 -0.071 0.000 0.948 59 D HN 0.581 nan 8.370 nan 0.000 0.472 60 D N -0.778 119.553 120.400 -0.115 0.000 2.594 60 D HA -0.020 4.620 4.640 0.001 0.000 0.256 60 D C -0.297 175.945 176.300 -0.098 0.000 1.393 60 D CA -0.184 53.731 54.000 -0.142 0.000 0.797 60 D CB -0.251 40.486 40.800 -0.104 0.000 1.110 60 D HN 0.050 nan 8.370 nan 0.000 0.495 61 T N -1.407 113.110 114.554 -0.062 0.000 2.893 61 T HA 0.710 5.061 4.350 0.001 0.000 0.291 61 T C -0.033 174.691 174.700 0.040 0.000 1.028 61 T CA -0.701 61.400 62.100 0.000 0.000 0.995 61 T CB 2.212 71.090 68.868 0.018 0.000 1.051 61 T HN 0.293 nan 8.240 nan 0.000 0.470 62 V N -1.296 118.684 119.914 0.110 0.000 3.159 62 V HA 0.933 5.054 4.120 0.001 0.000 0.308 62 V C -0.857 175.325 176.094 0.146 0.000 1.190 62 V CA -0.856 61.546 62.300 0.171 0.000 1.037 62 V CB 1.809 33.818 31.823 0.310 0.000 1.060 62 V HN 1.091 nan 8.190 nan 0.000 0.437 63 T N 3.500 118.124 114.554 0.117 0.000 2.861 63 T HA 0.812 5.163 4.350 0.001 0.000 0.287 63 T C -1.021 173.649 174.700 -0.050 0.000 1.003 63 T CA -0.295 61.794 62.100 -0.019 0.000 0.977 63 T CB 1.379 70.181 68.868 -0.109 0.000 0.996 63 T HN 0.635 nan 8.240 nan 0.000 0.448 64 L N 2.470 123.583 121.223 -0.184 0.000 2.342 64 L HA 0.573 4.913 4.340 0.001 0.000 0.271 64 L C -1.181 175.462 176.870 -0.379 0.000 1.008 64 L CA -0.737 54.008 54.840 -0.159 0.000 0.818 64 L CB 1.160 43.109 42.059 -0.184 0.000 1.296 64 L HN 0.641 nan 8.230 nan 0.000 0.427 65 Y N 3.271 123.530 120.300 -0.067 0.000 2.345 65 Y HA 0.602 5.152 4.550 0.001 0.000 0.331 65 Y C -0.574 175.200 175.900 -0.210 0.000 0.959 65 Y CA -0.503 57.514 58.100 -0.138 0.000 1.204 65 Y CB 1.151 39.521 38.460 -0.151 0.000 1.135 65 Y HN 0.258 nan 8.280 nan 0.000 0.477 66 L N 4.983 126.140 121.223 -0.110 0.000 2.318 66 L HA 0.420 4.760 4.340 0.001 0.000 0.277 66 L C -0.818 176.007 176.870 -0.075 0.000 1.008 66 L CA -0.925 53.865 54.840 -0.083 0.000 0.846 66 L CB 0.565 42.583 42.059 -0.068 0.000 1.220 66 L HN 0.549 nan 8.230 nan 0.000 0.423 67 Y N 1.420 121.773 120.300 0.087 0.000 2.457 67 Y HA 0.028 4.578 4.550 0.001 0.000 0.341 67 Y C 0.954 176.904 175.900 0.083 0.000 1.240 67 Y CA -0.314 57.834 58.100 0.081 0.000 1.437 67 Y CB 0.487 38.980 38.460 0.055 0.000 1.328 67 Y HN 0.531 nan 8.280 nan 0.000 0.588 68 Q N 0.649 120.618 119.800 0.281 0.000 2.386 68 Q HA 0.309 4.650 4.340 0.001 0.000 0.282 68 Q C 0.957 177.032 176.000 0.126 0.000 1.050 68 Q CA 0.381 56.296 55.803 0.186 0.000 0.918 68 Q CB 0.141 28.974 28.738 0.159 0.000 1.266 68 Q HN 0.984 nan 8.270 nan 0.000 0.423 69 G N 0.912 109.758 108.800 0.077 0.000 2.148 69 G HA2 -0.310 3.651 3.960 0.001 0.000 0.254 69 G HA3 -0.310 3.651 3.960 0.001 0.000 0.254 69 G C 0.164 175.085 174.900 0.036 0.000 0.981 69 G CA 0.317 45.446 45.100 0.047 0.000 0.670 69 G HN 1.133 nan 8.290 nan 0.000 0.528 70 T N -3.286 111.291 114.554 0.037 0.000 2.927 70 T HA 0.674 5.024 4.350 0.001 0.000 0.281 70 T C 1.223 175.920 174.700 -0.006 0.000 0.998 70 T CA -0.113 62.001 62.100 0.024 0.000 1.019 70 T CB 1.954 70.846 68.868 0.039 0.000 1.061 70 T HN 0.151 nan 8.240 nan 0.000 0.518 71 R N -0.028 120.467 120.500 -0.008 0.000 2.092 71 R HA -0.031 4.310 4.340 0.001 0.000 0.231 71 R C 2.550 178.819 176.300 -0.052 0.000 1.119 71 R CA 1.569 57.653 56.100 -0.026 0.000 0.970 71 R CB -0.829 29.464 30.300 -0.012 0.000 0.864 71 R HN 0.802 nan 8.270 nan 0.000 0.440 72 T N 0.258 114.785 114.554 -0.045 0.000 2.624 72 T HA -0.199 4.152 4.350 0.001 0.000 0.268 72 T C 1.759 176.378 174.700 -0.135 0.000 1.041 72 T CA 1.722 63.772 62.100 -0.084 0.000 1.159 72 T CB -0.390 68.439 68.868 -0.065 0.000 0.863 72 T HN 0.072 nan 8.240 nan 0.000 0.434 73 V N 1.008 120.854 119.914 -0.114 0.000 2.379 73 V HA -0.104 4.017 4.120 0.001 0.000 0.245 73 V C 2.580 178.566 176.094 -0.179 0.000 1.044 73 V CA 1.684 63.887 62.300 -0.162 0.000 1.036 73 V CB -0.395 31.350 31.823 -0.129 0.000 0.664 73 V HN 0.452 nan 8.190 nan 0.000 0.453 74 E N 0.210 120.334 120.200 -0.128 0.000 2.070 74 E HA -0.248 4.103 4.350 0.001 0.000 0.197 74 E C 2.024 178.543 176.600 -0.135 0.000 1.004 74 E CA 1.762 58.092 56.400 -0.116 0.000 0.805 74 E CB -0.241 29.415 29.700 -0.075 0.000 0.744 74 E HN 0.611 nan 8.360 nan 0.000 0.451 75 N N 0.222 118.835 118.700 -0.145 0.000 2.142 75 N HA -0.115 4.625 4.740 0.001 0.000 0.186 75 N C 1.948 177.314 175.510 -0.239 0.000 1.023 75 N CA 0.651 53.586 53.050 -0.191 0.000 0.852 75 N CB -0.460 37.904 38.487 -0.205 0.000 0.998 75 N HN -0.011 nan 8.380 nan 0.000 0.424 76 V N 1.303 121.079 119.914 -0.229 0.000 2.453 76 V HA -0.073 4.048 4.120 0.001 0.000 0.247 76 V C 2.179 178.176 176.094 -0.163 0.000 1.048 76 V CA 1.001 63.174 62.300 -0.211 0.000 1.049 76 V CB -0.314 31.356 31.823 -0.255 0.000 0.672 76 V HN 0.241 nan 8.190 nan 0.000 0.457 77 L N 0.199 121.313 121.223 -0.181 0.000 2.291 77 L HA -0.102 4.239 4.340 0.001 0.000 0.214 77 L C 2.246 179.043 176.870 -0.121 0.000 1.120 77 L CA 1.444 56.188 54.840 -0.160 0.000 0.799 77 L CB -0.541 41.385 42.059 -0.222 0.000 0.925 77 L HN 0.445 nan 8.230 nan 0.000 0.446 78 N N 0.762 119.383 118.700 -0.131 0.000 2.251 78 N HA -0.157 4.584 4.740 0.001 0.000 0.181 78 N C 1.397 176.843 175.510 -0.107 0.000 1.019 78 N CA 1.459 54.444 53.050 -0.108 0.000 0.862 78 N CB 0.138 38.562 38.487 -0.106 0.000 0.992 78 N HN 0.348 nan 8.380 nan 0.000 0.429 79 N N -1.412 117.197 118.700 -0.152 0.000 2.159 79 N HA 0.171 4.911 4.740 0.001 0.000 0.217 79 N C 0.830 176.270 175.510 -0.118 0.000 1.223 79 N CA 0.631 53.595 53.050 -0.143 0.000 0.896 79 N CB -0.058 38.310 38.487 -0.198 0.000 1.064 79 N HN 0.200 nan 8.380 nan 0.000 0.518 80 G N 0.619 109.366 108.800 -0.089 0.000 2.203 80 G HA2 -0.335 3.625 3.960 0.001 0.000 0.263 80 G HA3 -0.335 3.625 3.960 0.001 0.000 0.263 80 G C -0.311 174.611 174.900 0.038 0.000 1.012 80 G CA 0.526 45.624 45.100 -0.002 0.000 0.749 80 G HN 0.561 nan 8.290 nan 0.000 0.512 81 R N -1.191 119.274 120.500 -0.058 0.000 2.725 81 R HA 0.783 5.124 4.340 0.001 0.000 0.277 81 R C -0.357 175.879 176.300 -0.107 0.000 0.987 81 R CA -0.589 55.483 56.100 -0.048 0.000 0.901 81 R CB 1.670 31.850 30.300 -0.199 0.000 1.207 81 R HN 0.581 nan 8.270 nan 0.000 0.463 82 F N -2.144 117.825 119.950 0.032 0.000 2.773 82 F HA 0.592 5.120 4.527 0.001 0.000 0.314 82 F C -1.028 175.006 175.800 0.390 0.000 1.160 82 F CA -1.116 56.905 58.000 0.036 0.000 0.920 82 F CB 1.466 40.425 39.000 -0.070 0.000 1.323 82 F HN 0.446 nan 8.300 nan 0.000 0.457 83 T N -0.507 114.349 114.554 0.504 0.000 2.885 83 T HA 0.772 5.123 4.350 0.001 0.000 0.285 83 T C -1.210 173.563 174.700 0.121 0.000 1.019 83 T CA -0.849 61.373 62.100 0.204 0.000 1.010 83 T CB 1.722 70.716 68.868 0.209 0.000 1.022 83 T HN 0.700 nan 8.240 nan 0.000 0.466 84 V N 3.326 123.067 119.914 -0.289 0.000 2.394 84 V HA 0.455 4.576 4.120 0.001 0.000 0.282 84 V C -0.195 175.750 176.094 -0.248 0.000 1.031 84 V CA -0.860 61.220 62.300 -0.366 0.000 0.881 84 V CB 1.119 32.387 31.823 -0.926 0.000 0.982 84 V HN 0.906 nan 8.190 nan 0.000 0.451 85 N N 3.351 122.024 118.700 -0.045 0.000 2.354 85 N HA 0.431 5.172 4.740 0.001 0.000 0.287 85 N C -1.068 174.493 175.510 0.085 0.000 1.016 85 N CA -0.420 52.659 53.050 0.049 0.000 0.871 85 N CB 2.621 41.128 38.487 0.033 0.000 1.299 85 N HN 0.344 nan 8.380 nan 0.000 0.482 86 V N 1.771 121.780 119.914 0.159 0.000 2.406 86 V HA 0.356 4.476 4.120 0.001 0.000 0.272 86 V C 0.579 176.805 176.094 0.219 0.000 1.043 86 V CA 0.109 62.547 62.300 0.229 0.000 0.915 86 V CB 1.112 33.136 31.823 0.335 0.000 0.988 86 V HN 0.685 nan 8.190 nan 0.000 0.466 87 T N 4.899 119.582 114.554 0.216 0.000 2.900 87 T HA 0.609 4.960 4.350 0.001 0.000 0.303 87 T C -0.060 174.848 174.700 0.347 0.000 1.142 87 T CA -0.482 61.743 62.100 0.209 0.000 1.007 87 T CB 1.481 70.401 68.868 0.086 0.000 1.156 87 T HN 0.384 nan 8.240 nan 0.000 0.490 88 L N 1.682 123.053 121.223 0.246 0.000 2.906 88 L HA 0.412 4.753 4.340 0.001 0.000 0.255 88 L C 0.510 177.492 176.870 0.186 0.000 1.166 88 L CA -0.414 54.551 54.840 0.209 0.000 0.977 88 L CB 0.478 42.586 42.059 0.082 0.000 1.313 88 L HN 0.548 nan 8.230 nan 0.000 0.549 89 D N 2.850 123.376 120.400 0.211 0.000 2.382 89 D HA 0.040 4.680 4.640 0.001 0.000 0.259 89 D C -1.281 175.158 176.300 0.233 0.000 1.224 89 D CA -1.562 52.533 54.000 0.159 0.000 0.894 89 D CB 1.507 42.369 40.800 0.103 0.000 1.127 89 D HN 0.004 nan 8.370 nan 0.000 0.487 90 P HA -0.096 nan 4.420 nan 0.000 0.221 90 P C 1.650 179.038 177.300 0.148 0.000 1.150 90 P CA 0.610 63.791 63.100 0.135 0.000 0.800 90 P CB 0.422 32.145 31.700 0.039 0.000 0.787 91 L N -1.255 120.029 121.223 0.101 0.000 2.240 91 L HA -0.000 4.341 4.340 0.001 0.000 0.211 91 L C 2.693 179.600 176.870 0.063 0.000 1.106 91 L CA 0.671 55.552 54.840 0.070 0.000 0.793 91 L CB -0.559 41.523 42.059 0.038 0.000 0.927 91 L HN -0.154 nan 8.230 nan 0.000 0.446 92 I N -0.961 119.644 120.570 0.059 0.000 2.202 92 I HA -0.268 3.903 4.170 0.001 0.000 0.242 92 I C 2.289 178.382 176.117 -0.040 0.000 1.091 92 I CA 1.429 62.712 61.300 -0.027 0.000 1.368 92 I CB -0.205 37.741 38.000 -0.089 0.000 1.058 92 I HN 0.081 nan 8.210 nan 0.000 0.410 93 F N 0.972 120.928 119.950 0.009 0.000 2.126 93 F HA -0.242 4.286 4.527 0.001 0.000 0.299 93 F C 2.707 178.515 175.800 0.014 0.000 1.096 93 F CA 1.812 59.822 58.000 0.017 0.000 1.255 93 F CB -0.917 38.093 39.000 0.018 0.000 0.997 93 F HN -0.005 nan 8.300 nan 0.000 0.479 94 T N -0.861 113.808 114.554 0.192 0.000 2.737 94 T HA -0.160 4.191 4.350 0.001 0.000 0.265 94 T C 1.460 176.203 174.700 0.071 0.000 1.038 94 T CA 1.629 63.796 62.100 0.112 0.000 1.144 94 T CB -0.318 68.599 68.868 0.080 0.000 0.866 94 T HN 0.128 nan 8.240 nan 0.000 0.434 95 D N 1.315 121.744 120.400 0.049 0.000 2.178 95 D HA -0.039 4.602 4.640 0.001 0.000 0.202 95 D C 2.343 178.658 176.300 0.025 0.000 0.974 95 D CA 1.182 55.199 54.000 0.028 0.000 0.841 95 D CB -0.347 40.459 40.800 0.010 0.000 0.953 95 D HN 0.500 nan 8.370 nan 0.000 0.478 96 S N -1.028 114.681 115.700 0.015 0.000 2.603 96 S HA 0.024 4.495 4.470 0.001 0.000 0.220 96 S C 1.619 176.244 174.600 0.042 0.000 0.967 96 S CA 0.464 58.673 58.200 0.016 0.000 0.920 96 S CB 0.157 63.338 63.200 -0.032 0.000 0.773 96 S HN 0.026 nan 8.310 nan 0.000 0.529 97 T N 1.842 116.431 114.554 0.059 0.000 3.021 97 T HA 0.297 4.647 4.350 0.001 0.000 0.245 97 T C 1.336 176.066 174.700 0.051 0.000 1.028 97 T CA 0.230 62.370 62.100 0.067 0.000 1.139 97 T CB -0.169 68.753 68.868 0.089 0.000 0.884 97 T HN 0.192 nan 8.240 nan 0.000 0.457 98 L N 0.514 121.764 121.223 0.045 0.000 2.179 98 L HA 0.358 4.698 4.340 0.001 0.000 0.208 98 L C 1.559 178.449 176.870 0.032 0.000 1.096 98 L CA 1.151 56.012 54.840 0.036 0.000 0.779 98 L CB -0.866 41.212 42.059 0.033 0.000 0.922 98 L HN 0.440 nan 8.230 nan 0.000 0.443 99 G N -2.796 106.025 108.800 0.035 0.000 2.899 99 G HA2 0.250 4.211 3.960 0.001 0.000 0.137 99 G HA3 0.250 4.211 3.960 0.001 0.000 0.137 99 G C -1.512 173.414 174.900 0.044 0.000 1.198 99 G CA -0.390 44.732 45.100 0.036 0.000 1.126 99 G HN -0.057 nan 8.290 nan 0.000 0.589 100 D N 0.476 120.906 120.400 0.050 0.000 2.457 100 D HA 0.514 5.155 4.640 0.001 0.000 0.240 100 D C -0.103 176.243 176.300 0.077 0.000 1.041 100 D CA -0.279 53.766 54.000 0.074 0.000 0.861 100 D CB 2.436 43.283 40.800 0.079 0.000 1.394 100 D HN 0.170 nan 8.370 nan 0.000 0.473 101 L N 1.335 122.622 121.223 0.107 0.000 2.417 101 L HA 0.167 4.508 4.340 0.001 0.000 0.268 101 L C 1.110 178.076 176.870 0.160 0.000 1.158 101 L CA -0.226 54.654 54.840 0.066 0.000 0.819 101 L CB 0.497 42.507 42.059 -0.081 0.000 1.112 101 L HN 0.190 nan 8.230 nan 0.000 0.458 102 E N 1.464 121.717 120.200 0.088 0.000 2.374 102 E HA 0.007 4.358 4.350 0.001 0.000 0.260 102 E C 0.359 177.071 176.600 0.187 0.000 1.101 102 E CA -0.388 56.079 56.400 0.111 0.000 0.907 102 E CB 0.853 30.584 29.700 0.051 0.000 1.014 102 E HN 0.496 nan 8.360 nan 0.000 0.427 103 E N 0.920 121.228 120.200 0.180 0.000 2.171 103 E HA -0.226 4.125 4.350 0.001 0.000 0.197 103 E C 1.093 177.816 176.600 0.204 0.000 0.997 103 E CA 1.661 58.197 56.400 0.228 0.000 0.810 103 E CB 0.007 29.765 29.700 0.097 0.000 0.738 103 E HN 0.473 nan 8.360 nan 0.000 0.467 104 D N -0.720 119.733 120.400 0.088 0.000 2.363 104 D HA -0.123 4.517 4.640 0.001 0.000 0.220 104 D C 1.209 177.485 176.300 -0.040 0.000 0.994 104 D CA 0.477 54.495 54.000 0.030 0.000 0.890 104 D CB -0.023 40.785 40.800 0.014 0.000 0.906 104 D HN 0.128 nan 8.370 nan 0.000 0.530 105 M N -0.332 119.203 119.600 -0.109 0.000 2.561 105 M HA 0.191 4.671 4.480 0.001 0.000 0.238 105 M C -0.374 175.540 176.300 -0.643 0.000 1.131 105 M CA 0.110 55.194 55.300 -0.359 0.000 1.046 105 M CB -0.556 31.791 32.600 -0.422 0.000 1.532 105 M HN -0.083 nan 8.290 nan 0.000 0.497 106 F N -0.486 119.371 119.950 -0.156 0.000 2.443 106 F HA 0.434 4.962 4.527 0.001 0.000 0.335 106 F C 0.616 176.194 175.800 -0.370 0.000 1.104 106 F CA -0.546 57.294 58.000 -0.267 0.000 1.013 106 F CB 1.288 40.141 39.000 -0.245 0.000 1.136 106 F HN -0.223 nan 8.300 nan 0.000 0.470 107 S N 0.455 115.891 115.700 -0.440 0.000 2.671 107 S HA 0.479 4.950 4.470 0.001 0.000 0.299 107 S C -1.257 172.975 174.600 -0.613 0.000 1.116 107 S CA -0.888 56.998 58.200 -0.524 0.000 0.912 107 S CB 1.510 64.297 63.200 -0.688 0.000 1.130 107 S HN 0.480 nan 8.310 nan 0.000 0.501 108 H N 0.656 119.621 119.070 -0.174 0.000 2.458 108 H HA 0.416 4.972 4.556 0.001 0.000 0.330 108 H C -1.474 173.945 175.328 0.151 0.000 1.111 108 H CA -0.046 55.965 56.048 -0.063 0.000 1.245 108 H CB 1.277 31.003 29.762 -0.060 0.000 1.456 108 H HN 0.617 nan 8.280 nan 0.000 0.488 109 Y N 3.640 124.033 120.300 0.154 0.000 2.354 109 Y HA 0.193 4.744 4.550 0.001 0.000 0.330 109 Y C 0.555 176.593 175.900 0.230 0.000 1.011 109 Y CA -0.726 57.504 58.100 0.216 0.000 1.099 109 Y CB 0.586 39.201 38.460 0.260 0.000 1.179 109 Y HN 0.837 nan 8.280 nan 0.000 0.442 110 R N 1.358 121.621 120.500 -0.394 0.000 3.587 110 R HA -0.314 4.026 4.340 0.001 0.000 0.556 110 R C -0.319 175.992 176.300 0.018 0.000 0.241 110 R CA 1.971 57.945 56.100 -0.210 0.000 1.724 110 R CB -0.938 29.203 30.300 -0.266 0.000 0.885 110 R HN 0.715 nan 8.270 nan 0.000 0.613 111 D N 0.549 121.032 120.400 0.140 0.000 2.370 111 D HA 0.252 4.893 4.640 0.001 0.000 0.230 111 D C -0.505 175.673 176.300 -0.205 0.000 1.143 111 D CA 0.466 54.453 54.000 -0.021 0.000 0.834 111 D CB -0.133 40.631 40.800 -0.060 0.000 0.944 111 D HN 0.042 nan 8.370 nan 0.000 0.504 112 F N -0.108 119.766 119.950 -0.126 0.000 2.538 112 F HA 0.437 4.965 4.527 0.002 0.000 0.325 112 F C 0.415 175.871 175.800 -0.573 0.000 1.066 112 F CA -1.122 56.682 58.000 -0.326 0.000 0.946 112 F CB 1.731 40.834 39.000 0.172 0.000 1.199 112 F HN -0.393 nan 8.300 nan 0.000 0.473 113 L N 1.857 122.552 121.223 -0.881 0.000 2.325 113 L HA 0.477 4.818 4.340 0.001 0.000 0.279 113 L C -0.568 176.247 176.870 -0.092 0.000 1.054 113 L CA -0.666 53.879 54.840 -0.492 0.000 0.804 113 L CB 1.443 43.192 42.059 -0.517 0.000 1.200 113 L HN 0.771 nan 8.230 nan 0.000 0.436 114 H N 0.985 119.896 119.070 -0.265 0.000 2.908 114 H HA 0.554 5.111 4.556 0.001 0.000 0.350 114 H C -0.983 174.198 175.328 -0.246 0.000 1.217 114 H CA -1.187 54.643 56.048 -0.362 0.000 1.168 114 H CB 1.324 30.421 29.762 -1.107 0.000 1.891 114 H HN 0.354 nan 8.280 nan 0.000 0.566 115 L N 1.710 122.861 121.223 -0.120 0.000 2.369 115 L HA 0.245 4.585 4.340 0.001 0.000 0.279 115 L C 0.440 177.254 176.870 -0.094 0.000 1.108 115 L CA -0.127 54.597 54.840 -0.194 0.000 0.852 115 L CB 0.251 42.237 42.059 -0.121 0.000 1.169 115 L HN 0.633 nan 8.230 nan 0.000 0.452 116 R N 4.640 125.000 120.500 -0.233 0.000 2.486 116 R HA 0.154 4.495 4.340 0.001 0.000 0.303 116 R C 0.926 177.250 176.300 0.041 0.000 0.958 116 R CA 1.169 57.216 56.100 -0.088 0.000 1.077 116 R CB -0.303 29.922 30.300 -0.125 0.000 0.921 116 R HN 1.043 nan 8.270 nan 0.000 0.406 117 G N 2.254 111.167 108.800 0.188 0.000 2.175 117 G HA2 -0.298 3.663 3.960 0.001 0.000 0.244 117 G HA3 -0.298 3.663 3.960 0.001 0.000 0.244 117 G C 0.184 175.207 174.900 0.205 0.000 0.982 117 G CA 0.108 45.305 45.100 0.161 0.000 0.641 117 G HN 0.924 nan 8.290 nan 0.000 0.527 118 A N 0.488 123.485 122.820 0.296 0.000 2.540 118 A HA 0.458 4.779 4.320 0.001 0.000 0.239 118 A C 1.387 179.197 177.584 0.378 0.000 1.061 118 A CA 0.941 53.153 52.037 0.293 0.000 0.758 118 A CB 0.268 19.445 19.000 0.294 0.000 0.991 118 A HN 0.270 nan 8.150 nan 0.000 0.502 119 D N 0.836 121.413 120.400 0.294 0.000 2.178 119 D HA 0.111 4.752 4.640 0.001 0.000 0.201 119 D C 0.752 177.280 176.300 0.380 0.000 0.980 119 D CA 2.068 56.256 54.000 0.315 0.000 0.842 119 D CB -0.043 40.956 40.800 0.331 0.000 0.948 119 D HN 0.789 nan 8.370 nan 0.000 0.472 120 A N -0.403 122.618 122.820 0.335 0.000 2.604 120 A HA 0.560 4.880 4.320 0.001 0.000 0.295 120 A C -1.582 176.080 177.584 0.129 0.000 1.067 120 A CA -0.906 51.205 52.037 0.123 0.000 0.683 120 A CB 1.113 20.009 19.000 -0.174 0.000 1.281 120 A HN 0.079 nan 8.150 nan 0.000 0.407 121 F N -0.633 119.203 119.950 -0.189 0.000 2.668 121 F HA 0.888 5.416 4.527 0.002 0.000 0.309 121 F C -1.372 174.317 175.800 -0.185 0.000 1.117 121 F CA -1.737 56.120 58.000 -0.238 0.000 0.951 121 F CB 1.085 39.869 39.000 -0.360 0.000 1.323 121 F HN 0.812 nan 8.300 nan 0.000 0.451 122 F N -0.244 119.675 119.950 -0.051 0.000 2.565 122 F HA 0.782 5.310 4.527 0.002 0.000 0.313 122 F C -0.259 175.515 175.800 -0.044 0.000 1.091 122 F CA -1.072 56.817 58.000 -0.185 0.000 0.915 122 F CB 1.309 40.166 39.000 -0.238 0.000 1.208 122 F HN 0.799 nan 8.300 nan 0.000 0.453 123 T N 0.467 114.998 114.554 -0.038 0.000 2.913 123 T HA 0.721 5.071 4.350 0.001 0.000 0.297 123 T C -0.268 174.300 174.700 -0.219 0.000 1.029 123 T CA -0.022 61.855 62.100 -0.372 0.000 1.104 123 T CB 1.178 69.439 68.868 -1.012 0.000 0.964 123 T HN 1.356 nan 8.240 nan 0.000 0.532 124 A N 2.179 124.820 122.820 -0.299 0.000 2.486 124 A HA 0.684 5.005 4.320 0.001 0.000 0.300 124 A C -0.770 176.665 177.584 -0.249 0.000 1.048 124 A CA -0.997 50.808 52.037 -0.386 0.000 0.696 124 A CB 1.467 19.872 19.000 -0.991 0.000 1.278 124 A HN 0.872 nan 8.150 nan 0.000 0.405 125 E N 0.973 121.128 120.200 -0.075 0.000 2.234 125 E HA 0.464 4.814 4.350 0.001 0.000 0.266 125 E C -0.965 175.680 176.600 0.075 0.000 0.877 125 E CA -0.883 55.552 56.400 0.060 0.000 0.758 125 E CB 2.393 32.169 29.700 0.126 0.000 1.170 125 E HN 0.438 nan 8.360 nan 0.000 0.415 126 V N 3.295 123.286 119.914 0.129 0.000 2.585 126 V HA -0.040 4.080 4.120 0.001 0.000 0.296 126 V C 1.210 177.356 176.094 0.087 0.000 1.035 126 V CA 0.334 62.722 62.300 0.148 0.000 1.084 126 V CB 0.885 32.789 31.823 0.135 0.000 0.953 126 V HN 0.702 nan 8.190 nan 0.000 0.483 127 V N 1.234 121.194 119.914 0.076 0.000 3.570 127 V HA 0.427 4.548 4.120 0.001 0.000 0.257 127 V C 0.546 176.664 176.094 0.040 0.000 1.272 127 V CA 0.799 63.130 62.300 0.052 0.000 1.079 127 V CB 0.387 32.237 31.823 0.045 0.000 0.829 127 V HN 0.926 nan 8.190 nan 0.000 0.454 128 S N -1.021 114.703 115.700 0.040 0.000 2.567 128 S HA 0.798 5.268 4.470 0.001 0.000 0.270 128 S C -1.360 173.253 174.600 0.023 0.000 1.152 128 S CA -0.308 57.909 58.200 0.028 0.000 0.835 128 S CB 2.088 65.300 63.200 0.021 0.000 1.115 128 S HN 0.594 nan 8.310 nan 0.000 0.459 129 V N 1.397 121.326 119.914 0.024 0.000 2.841 129 V HA 0.769 4.889 4.120 0.001 0.000 0.310 129 V C -0.696 175.422 176.094 0.040 0.000 1.090 129 V CA -0.666 61.654 62.300 0.033 0.000 0.930 129 V CB 2.070 33.922 31.823 0.049 0.000 1.014 129 V HN 1.088 nan 8.190 nan 0.000 0.425 130 K N 2.669 123.090 120.400 0.034 0.000 2.468 130 K HA 0.538 4.858 4.320 0.001 0.000 0.252 130 K C -1.207 175.366 176.600 -0.046 0.000 0.932 130 K CA -0.798 55.492 56.287 0.005 0.000 0.794 130 K CB 2.358 34.852 32.500 -0.010 0.000 1.241 130 K HN 0.679 nan 8.250 nan 0.000 0.428 131 K N 4.333 124.677 120.400 -0.094 0.000 2.211 131 K HA 0.319 4.640 4.320 0.001 0.000 0.275 131 K C -1.252 175.242 176.600 -0.177 0.000 1.024 131 K CA -0.677 55.444 56.287 -0.276 0.000 0.887 131 K CB 0.734 33.098 32.500 -0.226 0.000 1.084 131 K HN 0.345 nan 8.250 nan 0.000 0.463 132 L N 4.519 125.624 121.223 -0.197 0.000 2.346 132 L HA 0.383 4.723 4.340 0.001 0.000 0.276 132 L C -0.315 176.509 176.870 -0.076 0.000 1.006 132 L CA -0.651 54.133 54.840 -0.094 0.000 0.817 132 L CB 1.839 43.870 42.059 -0.048 0.000 1.272 132 L HN 0.412 nan 8.230 nan 0.000 0.421 141 S N 1.986 117.727 115.700 0.069 0.000 2.567 141 S HA 0.376 4.846 4.470 0.001 0.000 0.270 141 S C -1.089 173.572 174.600 0.102 0.000 1.152 141 S CA -1.078 57.181 58.200 0.099 0.000 0.835 141 S CB 1.290 64.580 63.200 0.150 0.000 1.115 141 S HN 0.726 nan 8.310 nan 0.000 0.459 142 E N 1.125 121.378 120.200 0.089 0.000 2.313 142 E HA 0.584 4.935 4.350 0.001 0.000 0.276 142 E C -1.355 175.271 176.600 0.043 0.000 1.031 142 E CA -0.698 55.720 56.400 0.029 0.000 0.857 142 E CB 0.733 30.441 29.700 0.013 0.000 1.040 142 E HN 0.604 nan 8.360 nan 0.000 0.408 143 L N 4.059 125.222 121.223 -0.099 0.000 2.422 143 L HA 0.398 4.739 4.340 0.001 0.000 0.264 143 L C -1.487 175.217 176.870 -0.275 0.000 0.984 143 L CA -0.900 53.855 54.840 -0.141 0.000 0.819 143 L CB 2.041 44.007 42.059 -0.155 0.000 1.330 143 L HN 0.801 nan 8.230 nan 0.000 0.410 144 H N 1.995 121.009 119.070 -0.092 0.000 2.481 144 H HA 0.388 4.944 4.556 0.001 0.000 0.333 144 H C -0.488 174.758 175.328 -0.135 0.000 1.066 144 H CA -0.376 55.618 56.048 -0.089 0.000 1.209 144 H CB 1.970 31.681 29.762 -0.085 0.000 1.445 144 H HN 0.169 nan 8.280 nan 0.000 0.488 145 V N 5.059 124.937 119.914 -0.059 0.000 2.389 145 V HA 0.153 4.274 4.120 0.001 0.000 0.264 145 V C -0.151 175.847 176.094 -0.160 0.000 1.049 145 V CA -0.443 61.724 62.300 -0.221 0.000 0.932 145 V CB 0.726 32.445 31.823 -0.174 0.000 1.011 145 V HN 0.491 nan 8.190 nan 0.000 0.475 146 V N 6.495 126.283 119.914 -0.210 0.000 2.378 146 V HA 0.406 4.526 4.120 0.001 0.000 0.288 146 V C 0.114 176.169 176.094 -0.065 0.000 1.016 146 V CA -0.887 61.354 62.300 -0.099 0.000 0.840 146 V CB 1.575 33.331 31.823 -0.112 0.000 0.994 146 V HN 0.799 nan 8.190 nan 0.000 0.431 147 K N 3.530 123.928 120.400 -0.004 0.000 2.138 147 K HA 0.884 5.205 4.320 0.001 0.000 0.263 147 K C -0.358 176.307 176.600 0.109 0.000 0.965 147 K CA -0.397 55.913 56.287 0.038 0.000 0.868 147 K CB 2.344 34.855 32.500 0.018 0.000 1.083 147 K HN 0.759 nan 8.250 nan 0.000 0.443 148 A N 2.409 125.318 122.820 0.149 0.000 2.556 148 A HA 0.520 4.840 4.320 0.001 0.000 0.294 148 A C -1.206 176.436 177.584 0.097 0.000 1.091 148 A CA -0.812 51.322 52.037 0.161 0.000 0.704 148 A CB 1.570 20.749 19.000 0.298 0.000 1.300 148 A HN 0.724 nan 8.150 nan 0.000 0.406 149 R N 1.001 121.534 120.500 0.055 0.000 2.407 149 R HA 0.619 4.960 4.340 0.001 0.000 0.303 149 R C -0.102 176.203 176.300 0.009 0.000 0.981 149 R CA -0.208 55.907 56.100 0.026 0.000 0.905 149 R CB 1.376 31.689 30.300 0.021 0.000 1.099 149 R HN 0.962 nan 8.270 nan 0.000 0.459 150 A N 2.704 125.513 122.820 -0.018 0.000 2.409 150 A HA 0.429 4.750 4.320 0.001 0.000 0.262 150 A C 0.557 178.111 177.584 -0.049 0.000 1.113 150 A CA 0.046 52.065 52.037 -0.031 0.000 0.790 150 A CB 1.119 19.951 19.000 -0.281 0.000 1.046 150 A HN 0.960 nan 8.150 nan 0.000 0.496 151 G N 0.935 109.712 108.800 -0.038 0.000 2.606 151 G HA2 0.289 4.249 3.960 0.001 0.000 0.213 151 G HA3 0.289 4.249 3.960 0.001 0.000 0.213 151 G C -0.316 174.560 174.900 -0.040 0.000 2.020 151 G CA -0.078 44.997 45.100 -0.042 0.000 0.814 151 G HN 0.653 nan 8.290 nan 0.000 0.685 152 D N 0.688 121.067 120.400 -0.035 0.000 2.256 152 D HA 0.447 5.088 4.640 0.001 0.000 0.250 152 D C -0.505 175.632 176.300 -0.272 0.000 1.093 152 D CA 0.032 54.008 54.000 -0.040 0.000 0.882 152 D CB 2.409 43.340 40.800 0.219 0.000 1.185 152 D HN -0.061 nan 8.370 nan 0.000 0.437 153 V N 3.875 123.526 119.914 -0.438 0.000 2.384 153 V HA 0.325 4.445 4.120 0.001 0.000 0.287 153 V C 0.146 175.921 176.094 -0.531 0.000 1.020 153 V CA -0.547 61.493 62.300 -0.434 0.000 0.850 153 V CB 1.358 32.974 31.823 -0.346 0.000 0.987 153 V HN 0.410 nan 8.190 nan 0.000 0.436 154 M N 5.685 124.842 119.600 -0.739 0.000 2.134 154 M HA 0.519 4.999 4.480 0.001 0.000 0.310 154 M C -0.563 175.509 176.300 -0.381 0.000 0.966 154 M CA -0.311 54.544 55.300 -0.743 0.000 0.922 154 M CB 1.892 33.516 32.600 -1.627 0.000 1.537 154 M HN 0.598 nan 8.290 nan 0.000 0.424 155 R N 1.744 122.259 120.500 0.025 0.000 2.393 155 R HA 0.791 5.132 4.340 0.001 0.000 0.315 155 R C -0.794 175.629 176.300 0.205 0.000 0.952 155 R CA -0.205 55.930 56.100 0.059 0.000 0.842 155 R CB 1.633 31.845 30.300 -0.146 0.000 1.163 155 R HN 0.866 nan 8.270 nan 0.000 0.450 156 A N 2.531 125.451 122.820 0.166 0.000 2.271 156 A HA 0.230 4.551 4.320 0.001 0.000 0.288 156 A C 0.588 178.211 177.584 0.065 0.000 1.094 156 A CA -0.507 51.508 52.037 -0.035 0.000 0.828 156 A CB 0.612 19.464 19.000 -0.246 0.000 1.091 156 A HN 0.865 nan 8.150 nan 0.000 0.493 157 E N 0.617 120.826 120.200 0.016 0.000 2.204 157 E HA -0.141 4.210 4.350 0.001 0.000 0.195 157 E C 2.110 178.745 176.600 0.057 0.000 0.990 157 E CA 1.674 58.102 56.400 0.046 0.000 0.821 157 E CB -0.423 29.286 29.700 0.015 0.000 0.750 157 E HN 0.763 nan 8.360 nan 0.000 0.477 158 S N 0.164 115.893 115.700 0.048 0.000 2.603 158 S HA -0.061 4.410 4.470 0.001 0.000 0.229 158 S C 0.658 175.309 174.600 0.086 0.000 0.972 158 S CA -0.389 57.841 58.200 0.050 0.000 0.935 158 S CB -0.618 62.604 63.200 0.037 0.000 0.769 158 S HN 0.143 nan 8.310 nan 0.000 0.536 159 F N 2.834 122.785 119.950 0.002 0.000 2.495 159 F HA 0.440 4.967 4.527 0.000 0.000 0.365 159 F C 1.232 177.027 175.800 -0.009 0.000 1.090 159 F CA -0.583 57.419 58.000 0.004 0.000 1.235 159 F CB 0.680 39.674 39.000 -0.010 0.000 1.119 159 F HN -0.127 nan 8.300 nan 0.000 0.562 160 R N 4.734 124.655 120.500 -0.964 0.000 2.610 160 R HA 0.370 4.711 4.340 0.001 0.000 0.171 160 R C -0.649 175.039 176.300 -1.021 0.000 0.892 160 R CA 0.654 56.328 56.100 -0.710 0.000 1.086 160 R CB -0.041 30.060 30.300 -0.332 0.000 1.320 160 R HN 0.709 nan 8.270 nan 0.000 0.582 161 M N -0.681 118.340 119.600 -0.965 0.000 2.569 161 M HA 0.656 5.136 4.480 0.001 0.000 0.279 161 M C -1.076 175.083 176.300 -0.235 0.000 1.253 161 M CA -1.185 53.777 55.300 -0.565 0.000 0.867 161 M CB 2.316 34.817 32.600 -0.165 0.000 1.727 161 M HN -0.058 nan 8.290 nan 0.000 0.467 162 A N 1.706 124.605 122.820 0.132 0.000 2.363 162 A HA 0.616 4.936 4.320 0.001 0.000 0.270 162 A C -0.584 177.184 177.584 0.307 0.000 1.121 162 A CA -0.511 51.677 52.037 0.251 0.000 0.800 162 A CB 0.399 19.445 19.000 0.076 0.000 1.052 162 A HN 0.786 nan 8.150 nan 0.000 0.493 163 L N 2.953 124.351 121.223 0.291 0.000 2.455 163 L HA 0.212 4.553 4.340 0.001 0.000 0.272 163 L C 0.213 177.234 176.870 0.252 0.000 1.174 163 L CA 0.630 55.598 54.840 0.214 0.000 0.869 163 L CB 0.019 42.159 42.059 0.136 0.000 1.130 163 L HN 0.808 nan 8.230 nan 0.000 0.474 164 N N 4.186 122.963 118.700 0.129 0.000 2.310 164 N HA 0.299 5.040 4.740 0.001 0.000 0.292 164 N C -0.092 175.424 175.510 0.010 0.000 1.049 164 N CA -0.601 52.458 53.050 0.014 0.000 0.849 164 N CB 1.518 39.958 38.487 -0.077 0.000 1.532 164 N HN 0.677 nan 8.380 nan 0.000 0.479 165 R N 1.548 122.048 120.500 -0.000 0.000 2.310 165 R HA 0.098 4.439 4.340 0.001 0.000 0.202 165 R C 1.705 178.039 176.300 0.057 0.000 0.933 165 R CA 0.479 56.609 56.100 0.051 0.000 1.054 165 R CB 0.112 30.447 30.300 0.060 0.000 0.985 165 R HN 0.634 nan 8.270 nan 0.000 0.489 166 G N 1.968 110.771 108.800 0.006 0.000 2.446 166 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 166 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 166 G C 1.318 176.223 174.900 0.008 0.000 1.168 166 G CA 0.560 45.656 45.100 -0.007 0.000 0.771 166 G HN 0.253 nan 8.290 nan 0.000 0.551 167 I N -0.983 119.606 120.570 0.032 0.000 2.315 167 I HA -0.055 4.116 4.170 0.001 0.000 0.248 167 I C 2.322 178.475 176.117 0.060 0.000 1.117 167 I CA 0.800 62.121 61.300 0.035 0.000 1.404 167 I CB -0.285 37.740 38.000 0.042 0.000 1.071 167 I HN 0.259 nan 8.210 nan 0.000 0.419 168 Y N 1.426 121.711 120.300 -0.025 0.000 2.242 168 Y HA -0.119 4.431 4.550 0.001 0.000 0.291 168 Y C 2.396 178.284 175.900 -0.020 0.000 1.137 168 Y CA 1.360 59.446 58.100 -0.023 0.000 1.181 168 Y CB -0.835 37.607 38.460 -0.030 0.000 0.989 168 Y HN 0.232 nan 8.280 nan 0.000 0.527 169 A N -0.634 122.105 122.820 -0.135 0.000 1.908 169 A HA -0.171 4.150 4.320 0.001 0.000 0.218 169 A C 2.365 179.831 177.584 -0.197 0.000 1.181 169 A CA 2.188 54.107 52.037 -0.197 0.000 0.627 169 A CB -1.320 17.634 19.000 -0.077 0.000 0.818 169 A HN 0.308 nan 8.150 nan 0.000 0.445 170 V N 0.508 120.345 119.914 -0.128 0.000 2.295 170 V HA -0.238 3.883 4.120 0.001 0.000 0.246 170 V C 2.440 178.456 176.094 -0.131 0.000 1.049 170 V CA 1.709 63.945 62.300 -0.107 0.000 1.024 170 V CB -0.688 31.094 31.823 -0.068 0.000 0.648 170 V HN 0.505 nan 8.190 nan 0.000 0.447 171 I N -0.008 120.475 120.570 -0.145 0.000 2.208 171 I HA -0.181 3.990 4.170 0.001 0.000 0.245 171 I C 2.638 178.644 176.117 -0.185 0.000 1.097 171 I CA 1.548 62.777 61.300 -0.120 0.000 1.363 171 I CB -1.249 36.735 38.000 -0.026 0.000 1.051 171 I HN 0.418 nan 8.210 nan 0.000 0.413 172 E N 0.587 120.551 120.200 -0.394 0.000 2.077 172 E HA -0.141 4.210 4.350 0.001 0.000 0.193 172 E C 2.337 178.842 176.600 -0.159 0.000 0.989 172 E CA 1.342 57.535 56.400 -0.346 0.000 0.800 172 E CB -0.113 29.275 29.700 -0.520 0.000 0.746 172 E HN 0.404 nan 8.360 nan 0.000 0.452 173 S N 1.143 116.757 115.700 -0.143 0.000 2.382 173 S HA -0.085 4.386 4.470 0.001 0.000 0.228 173 S C 2.174 176.774 174.600 -0.001 0.000 1.027 173 S CA 0.757 58.921 58.200 -0.061 0.000 0.991 173 S CB -0.175 62.985 63.200 -0.067 0.000 0.823 173 S HN 0.175 nan 8.310 nan 0.000 0.469 174 L N 0.714 121.922 121.223 -0.026 0.000 2.109 174 L HA 0.001 4.342 4.340 0.001 0.000 0.207 174 L C 2.122 179.049 176.870 0.095 0.000 1.086 174 L CA 0.884 55.736 54.840 0.021 0.000 0.760 174 L CB -0.534 41.508 42.059 -0.029 0.000 0.910 174 L HN 0.278 nan 8.230 nan 0.000 0.437 175 I N 0.024 120.620 120.570 0.045 0.000 2.202 175 I HA -0.251 3.920 4.170 0.001 0.000 0.242 175 I C 2.852 179.013 176.117 0.074 0.000 1.091 175 I CA 1.096 62.431 61.300 0.059 0.000 1.368 175 I CB -0.493 37.525 38.000 0.030 0.000 1.058 175 I HN 0.178 nan 8.210 nan 0.000 0.410 176 A N 0.395 123.247 122.820 0.053 0.000 1.917 176 A HA -0.316 4.004 4.320 0.001 0.000 0.219 176 A C 2.323 179.953 177.584 0.078 0.000 1.182 176 A CA 1.882 53.950 52.037 0.053 0.000 0.633 176 A CB -1.212 17.805 19.000 0.029 0.000 0.819 176 A HN 0.551 nan 8.150 nan 0.000 0.448 177 Y N 1.639 121.932 120.300 -0.013 0.000 2.128 177 Y HA -0.265 4.286 4.550 0.001 0.000 0.284 177 Y C 2.895 178.795 175.900 -0.000 0.000 1.154 177 Y CA 2.790 60.881 58.100 -0.014 0.000 1.149 177 Y CB -0.612 37.835 38.460 -0.021 0.000 0.976 177 Y HN 0.455 nan 8.280 nan 0.000 0.505 178 T N -1.585 113.059 114.554 0.150 0.000 2.962 178 T HA -0.117 4.234 4.350 0.001 0.000 0.270 178 T C 1.530 176.264 174.700 0.056 0.000 1.088 178 T CA 1.188 63.336 62.100 0.081 0.000 1.127 178 T CB -0.348 68.609 68.868 0.148 0.000 0.883 178 T HN 0.413 nan 8.240 nan 0.000 0.493 179 R N 0.331 120.873 120.500 0.069 0.000 2.388 179 R HA 0.531 4.872 4.340 0.001 0.000 0.247 179 R C 2.412 178.733 176.300 0.035 0.000 0.931 179 R CA 0.321 56.527 56.100 0.176 0.000 1.082 179 R CB -0.071 30.323 30.300 0.157 0.000 1.135 179 R HN 0.472 nan 8.270 nan 0.000 0.525 180 A N 1.884 124.611 122.820 -0.155 0.000 1.865 180 A HA -0.216 4.104 4.320 0.001 0.000 0.217 180 A C 1.780 179.209 177.584 -0.260 0.000 1.191 180 A CA 1.373 53.280 52.037 -0.216 0.000 0.623 180 A CB -0.198 18.593 19.000 -0.350 0.000 0.826 180 A HN 0.309 nan 8.150 nan 0.000 0.444 181 E N -1.196 118.725 120.200 -0.465 0.000 2.265 181 E HA -0.130 4.221 4.350 0.001 0.000 0.196 181 E C 0.841 177.143 176.600 -0.498 0.000 0.996 181 E CA 0.995 57.066 56.400 -0.549 0.000 0.832 181 E CB -0.209 29.054 29.700 -0.729 0.000 0.756 181 E HN 0.759 nan 8.360 nan 0.000 0.491 182 F N 0.074 119.989 119.950 -0.057 0.000 2.693 182 F HA 0.164 4.692 4.527 0.001 0.000 0.303 182 F C 0.747 176.527 175.800 -0.033 0.000 1.097 182 F CA -0.314 57.662 58.000 -0.040 0.000 1.330 182 F CB 0.191 39.170 39.000 -0.034 0.000 1.067 182 F HN -0.182 nan 8.300 nan 0.000 0.565 183 S N -1.225 114.518 115.700 0.071 0.000 2.704 183 S HA 0.406 4.877 4.470 0.001 0.000 0.296 183 S C -1.080 173.523 174.600 0.005 0.000 1.138 183 S CA -1.152 57.075 58.200 0.045 0.000 0.875 183 S CB 1.958 65.183 63.200 0.043 0.000 1.151 183 S HN 0.159 nan 8.310 nan 0.000 0.500 184 D N -0.185 120.218 120.400 0.006 0.000 2.304 184 D HA 0.259 4.900 4.640 0.001 0.000 0.250 184 D C -2.085 174.208 176.300 -0.012 0.000 1.107 184 D CA -1.547 52.450 54.000 -0.005 0.000 0.885 184 D CB 0.955 41.755 40.800 0.000 0.000 1.192 184 D HN 0.126 nan 8.370 nan 0.000 0.436 185 P HA -0.084 nan 4.420 nan 0.000 0.221 185 P C 1.513 178.805 177.300 -0.014 0.000 1.145 185 P CA 0.520 63.607 63.100 -0.023 0.000 0.795 185 P CB 0.221 31.906 31.700 -0.025 0.000 0.775 186 L N -1.214 120.003 121.223 -0.010 0.000 2.084 186 L HA -0.078 4.263 4.340 0.001 0.000 0.202 186 L C 2.100 178.968 176.870 -0.004 0.000 1.074 186 L CA 1.102 55.938 54.840 -0.006 0.000 0.757 186 L CB -0.557 41.499 42.059 -0.005 0.000 0.918 186 L HN -0.225 nan 8.230 nan 0.000 0.444 187 V N 0.246 120.159 119.914 -0.002 0.000 2.343 187 V HA -0.297 3.823 4.120 0.001 0.000 0.247 187 V C 2.447 178.541 176.094 -0.000 0.000 1.051 187 V CA 1.794 64.095 62.300 0.001 0.000 1.036 187 V CB -0.617 31.208 31.823 0.004 0.000 0.654 187 V HN 0.469 nan 8.190 nan 0.000 0.451 188 L N 0.707 121.928 121.223 -0.002 0.000 2.012 188 L HA -0.192 4.148 4.340 0.001 0.000 0.210 188 L C 2.582 179.451 176.870 -0.002 0.000 1.073 188 L CA 2.365 57.203 54.840 -0.003 0.000 0.748 188 L CB -0.841 41.212 42.059 -0.011 0.000 0.891 188 L HN 0.252 nan 8.230 nan 0.000 0.431 189 R N -0.775 119.722 120.500 -0.004 0.000 2.103 189 R HA -0.258 4.083 4.340 0.001 0.000 0.242 189 R C 2.267 178.565 176.300 -0.004 0.000 1.142 189 R CA 1.991 58.089 56.100 -0.003 0.000 0.960 189 R CB -0.251 30.046 30.300 -0.005 0.000 0.858 189 R HN 0.465 nan 8.270 nan 0.000 0.439 190 E N 0.035 120.233 120.200 -0.004 0.000 2.107 190 E HA -0.127 4.224 4.350 0.001 0.000 0.191 190 E C 1.999 178.596 176.600 -0.005 0.000 0.982 190 E CA 1.059 57.457 56.400 -0.004 0.000 0.809 190 E CB -0.052 29.646 29.700 -0.002 0.000 0.756 190 E HN 0.246 nan 8.360 nan 0.000 0.459 191 R N 0.161 120.658 120.500 -0.005 0.000 2.066 191 R HA -0.076 4.265 4.340 0.001 0.000 0.232 191 R C 1.999 178.289 176.300 -0.017 0.000 1.131 191 R CA 1.315 57.409 56.100 -0.009 0.000 0.955 191 R CB -0.211 30.084 30.300 -0.007 0.000 0.851 191 R HN 0.213 nan 8.270 nan 0.000 0.432 192 I N 1.159 121.723 120.570 -0.011 0.000 2.226 192 I HA -0.208 3.963 4.170 0.001 0.000 0.245 192 I C 2.550 178.658 176.117 -0.016 0.000 1.100 192 I CA 1.388 62.681 61.300 -0.012 0.000 1.374 192 I CB -1.340 36.662 38.000 0.003 0.000 1.057 192 I HN 0.270 nan 8.210 nan 0.000 0.413 193 A N 0.613 123.426 122.820 -0.011 0.000 1.877 193 A HA -0.256 4.064 4.320 0.001 0.000 0.216 193 A C 2.288 179.863 177.584 -0.014 0.000 1.186 193 A CA 2.066 54.096 52.037 -0.012 0.000 0.620 193 A CB -0.595 18.400 19.000 -0.008 0.000 0.822 193 A HN 0.388 nan 8.150 nan 0.000 0.443 194 E N -0.636 119.555 120.200 -0.014 0.000 2.106 194 E HA -0.121 4.229 4.350 0.001 0.000 0.192 194 E C 1.951 178.538 176.600 -0.020 0.000 0.984 194 E CA 1.334 57.726 56.400 -0.013 0.000 0.806 194 E CB -0.246 29.449 29.700 -0.007 0.000 0.750 194 E HN 0.466 nan 8.360 nan 0.000 0.458 195 M N 0.240 119.821 119.600 -0.033 0.000 2.254 195 M HA -0.030 4.450 4.480 0.001 0.000 0.265 195 M C 1.984 178.258 176.300 -0.043 0.000 1.066 195 M CA 1.118 56.388 55.300 -0.051 0.000 1.123 195 M CB -1.188 31.362 32.600 -0.084 0.000 1.388 195 M HN 0.135 nan 8.290 nan 0.000 0.425 196 N N 0.906 119.586 118.700 -0.034 0.000 2.069 196 N HA -0.139 4.601 4.740 0.001 0.000 0.191 196 N C 1.702 177.197 175.510 -0.026 0.000 1.031 196 N CA 1.535 54.568 53.050 -0.030 0.000 0.852 196 N CB 0.003 38.476 38.487 -0.024 0.000 1.018 196 N HN 0.262 nan 8.380 nan 0.000 0.423 197 R N -0.395 120.092 120.500 -0.022 0.000 2.103 197 R HA -0.101 4.240 4.340 0.001 0.000 0.242 197 R C 2.081 178.368 176.300 -0.022 0.000 1.142 197 R CA 1.483 57.571 56.100 -0.020 0.000 0.960 197 R CB -0.555 29.736 30.300 -0.015 0.000 0.858 197 R HN 0.131 nan 8.270 nan 0.000 0.439 198 V N 0.914 120.817 119.914 -0.019 0.000 2.270 198 V HA -0.219 3.902 4.120 0.001 0.000 0.245 198 V C 2.494 178.573 176.094 -0.024 0.000 1.043 198 V CA 1.933 64.224 62.300 -0.015 0.000 1.014 198 V CB -0.852 30.969 31.823 -0.003 0.000 0.645 198 V HN 0.417 nan 8.190 nan 0.000 0.447 199 A N 0.058 122.860 122.820 -0.030 0.000 1.917 199 A HA -0.318 4.003 4.320 0.001 0.000 0.219 199 A C 2.404 179.968 177.584 -0.034 0.000 1.182 199 A CA 2.430 54.447 52.037 -0.034 0.000 0.633 199 A CB -0.660 18.318 19.000 -0.038 0.000 0.819 199 A HN 0.499 nan 8.150 nan 0.000 0.448 200 R N -0.134 120.347 120.500 -0.031 0.000 2.081 200 R HA -0.177 4.164 4.340 0.001 0.000 0.235 200 R C 2.342 178.620 176.300 -0.036 0.000 1.131 200 R CA 1.989 58.071 56.100 -0.031 0.000 0.960 200 R CB -0.248 30.035 30.300 -0.029 0.000 0.856 200 R HN 0.603 nan 8.270 nan 0.000 0.436 201 K N 0.330 120.706 120.400 -0.039 0.000 2.103 201 K HA -0.072 4.248 4.320 0.001 0.000 0.204 201 K C 1.674 178.245 176.600 -0.048 0.000 1.052 201 K CA 1.638 57.895 56.287 -0.049 0.000 0.945 201 K CB 0.254 32.725 32.500 -0.048 0.000 0.722 201 K HN 0.282 nan 8.250 nan 0.000 0.443 202 V N -2.800 117.084 119.914 -0.050 0.000 3.635 202 V HA 0.397 4.518 4.120 0.001 0.000 0.266 202 V C 0.722 176.756 176.094 -0.099 0.000 1.316 202 V CA 0.112 62.366 62.300 -0.076 0.000 1.060 202 V CB 0.342 32.123 31.823 -0.071 0.000 0.820 202 V HN 0.196 nan 8.190 nan 0.000 0.447 203 G N -0.214 108.546 108.800 -0.066 0.000 2.552 203 G HA2 0.658 4.619 3.960 0.001 0.000 0.318 203 G HA3 0.658 4.619 3.960 0.001 0.000 0.318 203 G C -0.023 174.849 174.900 -0.045 0.000 1.240 203 G CA -0.200 44.865 45.100 -0.060 0.000 1.002 203 G HN 0.706 nan 8.290 nan 0.000 0.493 204 G N -1.335 107.446 108.800 -0.032 0.000 2.642 204 G HA2 0.551 4.512 3.960 0.001 0.000 0.291 204 G HA3 0.551 4.512 3.960 0.001 0.000 0.291 204 G C -1.518 173.373 174.900 -0.014 0.000 1.345 204 G CA -0.887 44.203 45.100 -0.016 0.000 1.043 204 G HN 0.322 nan 8.290 nan 0.000 0.528 205 P HA -0.061 nan 4.420 nan 0.000 0.218 205 P C 1.782 179.074 177.300 -0.013 0.000 1.148 205 P CA 0.998 64.092 63.100 -0.009 0.000 0.822 205 P CB 0.182 31.880 31.700 -0.005 0.000 0.784 206 R N -0.268 120.225 120.500 -0.011 0.000 2.073 206 R HA -0.100 4.241 4.340 0.001 0.000 0.229 206 R C 2.210 178.497 176.300 -0.021 0.000 1.120 206 R CA 1.241 57.332 56.100 -0.015 0.000 0.967 206 R CB -0.589 29.705 30.300 -0.010 0.000 0.862 206 R HN 0.188 nan 8.270 nan 0.000 0.436 207 E N 1.001 121.188 120.200 -0.022 0.000 2.051 207 E HA -0.153 4.198 4.350 0.001 0.000 0.192 207 E C 1.804 178.385 176.600 -0.032 0.000 0.991 207 E CA 1.364 57.746 56.400 -0.028 0.000 0.799 207 E CB -0.052 29.631 29.700 -0.028 0.000 0.748 207 E HN 0.202 nan 8.360 nan 0.000 0.449 208 K N 0.323 120.706 120.400 -0.028 0.000 2.063 208 K HA -0.213 4.108 4.320 0.001 0.000 0.208 208 K C 2.183 178.766 176.600 -0.029 0.000 1.048 208 K CA 1.555 57.825 56.287 -0.028 0.000 0.928 208 K CB -0.088 32.399 32.500 -0.022 0.000 0.713 208 K HN 0.006 nan 8.250 nan 0.000 0.442 209 E N 0.974 121.158 120.200 -0.027 0.000 2.106 209 E HA -0.115 4.236 4.350 0.001 0.000 0.192 209 E C 1.719 178.296 176.600 -0.039 0.000 0.984 209 E CA 1.369 57.752 56.400 -0.029 0.000 0.806 209 E CB -0.142 29.543 29.700 -0.025 0.000 0.750 209 E HN 0.277 nan 8.360 nan 0.000 0.458 210 A N 0.602 123.397 122.820 -0.043 0.000 1.877 210 A HA -0.155 4.166 4.320 0.001 0.000 0.216 210 A C 2.176 179.721 177.584 -0.065 0.000 1.186 210 A CA 1.877 53.880 52.037 -0.056 0.000 0.620 210 A CB -0.487 18.480 19.000 -0.055 0.000 0.822 210 A HN 0.290 nan 8.150 nan 0.000 0.443 211 M N -0.798 118.769 119.600 -0.054 0.000 2.159 211 M HA -0.102 4.379 4.480 0.001 0.000 0.263 211 M C 2.186 178.458 176.300 -0.046 0.000 1.063 211 M CA 1.564 56.832 55.300 -0.052 0.000 1.110 211 M CB -1.214 31.360 32.600 -0.044 0.000 1.374 211 M HN 0.569 nan 8.290 nan 0.000 0.411 212 R N 0.329 120.805 120.500 -0.040 0.000 2.081 212 R HA -0.142 4.199 4.340 0.001 0.000 0.235 212 R C 2.254 178.530 176.300 -0.040 0.000 1.131 212 R CA 1.539 57.618 56.100 -0.034 0.000 0.960 212 R CB -0.034 30.249 30.300 -0.028 0.000 0.856 212 R HN 0.331 nan 8.270 nan 0.000 0.436 213 R N -0.012 120.455 120.500 -0.055 0.000 2.096 213 R HA -0.079 4.261 4.340 0.001 0.000 0.235 213 R C 2.367 178.609 176.300 -0.096 0.000 1.127 213 R CA 1.557 57.615 56.100 -0.070 0.000 0.968 213 R CB -0.316 29.936 30.300 -0.080 0.000 0.861 213 R HN 0.296 nan 8.270 nan 0.000 0.440 214 I N 0.613 121.116 120.570 -0.113 0.000 2.163 214 I HA -0.285 3.886 4.170 0.001 0.000 0.240 214 I C 2.292 178.384 176.117 -0.042 0.000 1.081 214 I CA 1.410 62.623 61.300 -0.144 0.000 1.353 214 I CB -0.241 37.683 38.000 -0.127 0.000 1.054 214 I HN 0.085 nan 8.210 nan 0.000 0.407 215 I N 0.429 120.987 120.570 -0.020 0.000 2.208 215 I HA -0.367 3.804 4.170 0.001 0.000 0.245 215 I C 2.750 178.875 176.117 0.013 0.000 1.097 215 I CA 1.600 62.904 61.300 0.007 0.000 1.363 215 I CB -0.397 37.600 38.000 -0.005 0.000 1.051 215 I HN 0.388 nan 8.210 nan 0.000 0.413 216 Q N 1.234 121.032 119.800 -0.003 0.000 2.050 216 Q HA -0.260 4.081 4.340 0.001 0.000 0.202 216 Q C 2.322 178.335 176.000 0.021 0.000 0.980 216 Q CA 2.119 57.923 55.803 0.002 0.000 0.840 216 Q CB -0.209 28.521 28.738 -0.012 0.000 0.898 216 Q HN 0.514 nan 8.270 nan 0.000 0.424 217 A N 1.063 123.897 122.820 0.022 0.000 1.908 217 A HA -0.179 4.141 4.320 0.001 0.000 0.218 217 A C 2.123 179.812 177.584 0.174 0.000 1.181 217 A CA 1.498 53.587 52.037 0.086 0.000 0.627 217 A CB -0.814 18.204 19.000 0.030 0.000 0.818 217 A HN 0.494 nan 8.150 nan 0.000 0.445 218 L N -0.970 120.363 121.223 0.183 0.000 2.131 218 L HA -0.197 4.144 4.340 0.001 0.000 0.210 218 L C 2.559 179.460 176.870 0.052 0.000 1.092 218 L CA 1.567 56.488 54.840 0.135 0.000 0.759 218 L CB -0.436 41.696 42.059 0.121 0.000 0.903 218 L HN 0.484 nan 8.230 nan 0.000 0.435 219 E N -0.782 119.441 120.200 0.039 0.000 2.152 219 E HA -0.052 4.299 4.350 0.001 0.000 0.192 219 E C 1.005 177.612 176.600 0.013 0.000 0.983 219 E CA 0.334 56.744 56.400 0.017 0.000 0.818 219 E CB 0.169 29.876 29.700 0.011 0.000 0.758 219 E HN 0.367 nan 8.360 nan 0.000 0.467 220 S N 0.000 115.713 115.700 0.022 0.000 2.498 220 S HA 0.000 4.471 4.470 0.001 0.000 0.327 220 S CA 0.000 58.210 58.200 0.017 0.000 1.107 220 S CB 0.000 63.214 63.200 0.023 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517