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 3mu1_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGCQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGCVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.123 176.094 0.048 0.000 1.182 16 V CA 0.000 62.327 62.300 0.045 0.000 1.235 16 V CB 0.000 31.835 31.823 0.019 0.000 1.184 17 V N 3.386 123.332 119.914 0.053 0.000 2.509 17 V HA 0.710 5.039 4.120 0.347 0.000 0.284 17 V C 1.288 177.414 176.094 0.054 0.000 1.047 17 V CA 0.917 63.248 62.300 0.051 0.000 0.952 17 V CB 1.221 33.074 31.823 0.049 0.000 0.988 17 V HN 1.628 nan 8.190 nan 0.000 0.469 18 G N 3.480 112.311 108.800 0.052 0.000 2.176 18 G HA2 -0.141 4.027 3.960 0.347 0.000 0.252 18 G HA3 -0.141 4.027 3.960 0.347 0.000 0.252 18 G C 0.445 175.388 174.900 0.071 0.000 1.024 18 G CA 0.114 45.249 45.100 0.058 0.000 0.755 18 G HN 1.315 nan 8.290 nan 0.000 0.507 19 G N -1.175 107.664 108.800 0.065 0.000 2.537 19 G HA2 0.904 5.072 3.960 0.347 0.000 0.297 19 G HA3 0.904 5.072 3.960 0.347 0.000 0.297 19 G C 0.177 175.120 174.900 0.071 0.000 1.310 19 G CA 0.521 45.667 45.100 0.077 0.000 1.027 19 G HN 1.424 nan 8.290 nan 0.000 0.505 20 T N -2.701 111.901 114.554 0.080 0.000 2.906 20 T HA 0.525 5.083 4.350 0.347 0.000 0.295 20 T C -0.512 174.221 174.700 0.054 0.000 1.061 20 T CA -0.729 61.412 62.100 0.069 0.000 1.000 20 T CB 2.211 71.130 68.868 0.085 0.000 1.103 20 T HN 0.580 nan 8.240 nan 0.000 0.486 21 E N 1.254 121.483 120.200 0.048 0.000 2.351 21 E HA 0.431 4.990 4.350 0.347 0.000 0.266 21 E C 0.361 177.013 176.600 0.087 0.000 1.031 21 E CA -0.670 55.760 56.400 0.050 0.000 0.911 21 E CB 0.451 30.190 29.700 0.065 0.000 0.986 21 E HN 0.870 nan 8.360 nan 0.000 0.446 22 A N 5.049 127.935 122.820 0.111 0.000 2.445 22 A HA 0.050 4.578 4.320 0.347 0.000 0.242 22 A C 0.185 177.862 177.584 0.156 0.000 1.075 22 A CA -0.412 51.719 52.037 0.156 0.000 0.777 22 A CB 0.487 19.640 19.000 0.254 0.000 1.013 22 A HN 0.711 nan 8.150 nan 0.000 0.493 23 Q N 0.371 120.170 119.800 -0.002 0.000 2.421 23 Q HA 0.056 4.604 4.340 0.347 0.000 0.255 23 Q C 1.391 177.322 176.000 -0.114 0.000 1.013 23 Q CA 0.216 55.971 55.803 -0.080 0.000 0.895 23 Q CB 0.571 29.219 28.738 -0.151 0.000 1.271 23 Q HN 0.853 nan 8.270 nan 0.000 0.460 24 R N 0.841 121.198 120.500 -0.239 0.000 2.280 24 R HA -0.081 4.468 4.340 0.347 0.000 0.207 24 R C 0.333 176.645 176.300 0.021 0.000 1.043 24 R CA 1.445 57.400 56.100 -0.241 0.000 1.006 24 R CB -0.056 29.963 30.300 -0.470 0.000 0.885 24 R HN 0.448 nan 8.270 nan 0.000 0.467 25 N N -0.366 118.286 118.700 -0.079 0.000 2.234 25 N HA 0.103 5.052 4.740 0.347 0.000 0.227 25 N C 0.340 175.683 175.510 -0.277 0.000 1.151 25 N CA -0.229 52.729 53.050 -0.153 0.000 0.865 25 N CB 0.766 39.090 38.487 -0.271 0.000 1.066 25 N HN -0.016 nan 8.380 nan 0.000 0.515 26 S N -0.399 115.064 115.700 -0.395 0.000 2.387 26 S HA 0.015 4.694 4.470 0.347 0.000 0.226 26 S C -0.267 173.715 174.600 -1.031 0.000 1.026 26 S CA 0.748 58.437 58.200 -0.853 0.000 0.972 26 S CB -0.187 62.271 63.200 -1.236 0.000 0.814 26 S HN 0.628 nan 8.310 nan 0.000 0.477 27 W N 1.653 122.844 121.300 -0.181 0.000 1.890 27 W HA 0.373 5.245 4.660 0.354 0.000 0.293 27 W C -2.285 174.214 176.519 -0.034 0.000 0.895 27 W CA -1.525 55.704 57.345 -0.194 0.000 1.968 27 W CB 0.594 29.898 29.460 -0.259 0.000 2.198 27 W HN 0.080 nan 8.180 nan 0.000 0.401 28 P HA -0.110 nan 4.420 nan 0.000 0.237 28 P C 1.354 178.751 177.300 0.161 0.000 1.178 28 P CA 1.189 64.364 63.100 0.125 0.000 0.766 28 P CB 0.333 32.053 31.700 0.032 0.000 0.876 29 S N -1.961 113.862 115.700 0.204 0.000 2.575 29 S HA 0.034 4.712 4.470 0.347 0.000 0.215 29 S C 1.014 175.738 174.600 0.207 0.000 0.966 29 S CA -0.344 57.971 58.200 0.191 0.000 0.911 29 S CB -0.618 62.699 63.200 0.194 0.000 0.780 29 S HN 0.039 nan 8.310 nan 0.000 0.514 30 Q N 1.906 121.855 119.800 0.248 0.000 2.313 30 Q HA 0.501 5.050 4.340 0.347 0.000 0.266 30 Q C -0.375 175.792 176.000 0.279 0.000 0.989 30 Q CA -0.296 55.650 55.803 0.240 0.000 0.890 30 Q CB 0.405 29.262 28.738 0.199 0.000 1.200 30 Q HN 0.626 nan 8.270 nan 0.000 0.396 31 I N -0.259 120.480 120.570 0.281 0.000 2.957 31 I HA 0.687 5.065 4.170 0.347 0.000 0.310 31 I C -0.735 175.607 176.117 0.374 0.000 1.063 31 I CA -0.798 60.665 61.300 0.272 0.000 1.033 31 I CB 2.405 40.489 38.000 0.140 0.000 1.230 31 I HN 0.448 nan 8.210 nan 0.000 0.447 32 S N 3.322 119.136 115.700 0.190 0.000 2.456 32 S HA 0.657 5.335 4.470 0.347 0.000 0.316 32 S C -0.906 173.702 174.600 0.013 0.000 1.089 32 S CA -0.567 57.691 58.200 0.097 0.000 1.101 32 S CB 0.544 63.589 63.200 -0.259 0.000 0.995 32 S HN 0.720 nan 8.310 nan 0.000 0.468 33 L N 5.907 127.117 121.223 -0.022 0.000 2.265 33 L HA 0.533 5.081 4.340 0.347 0.000 0.288 33 L C -0.401 176.433 176.870 -0.061 0.000 1.058 33 L CA 0.462 55.279 54.840 -0.038 0.000 0.809 33 L CB 0.980 43.021 42.059 -0.031 0.000 1.179 33 L HN 0.738 nan 8.230 nan 0.000 0.429 34 Q N 4.083 123.898 119.800 0.026 0.000 2.387 34 Q HA 0.444 4.992 4.340 0.347 0.000 0.273 34 Q C -1.331 174.870 176.000 0.335 0.000 1.089 34 Q CA -0.684 55.184 55.803 0.108 0.000 0.824 34 Q CB 2.408 31.197 28.738 0.084 0.000 1.367 34 Q HN 0.709 nan 8.270 nan 0.000 0.443 35 Y N -1.945 118.520 120.300 0.276 0.000 3.258 35 Y HA 0.405 5.153 4.550 0.329 0.000 0.311 35 Y C 1.580 177.536 175.900 0.093 0.000 1.587 35 Y CA -0.514 57.731 58.100 0.241 0.000 0.925 35 Y CB -0.338 38.171 38.460 0.081 0.000 1.323 35 Y HN 0.580 nan 8.280 nan 0.000 0.719 36 S N -0.069 115.542 115.700 -0.147 0.000 2.510 36 S HA -0.169 4.509 4.470 0.347 0.000 0.269 36 S C 0.652 175.149 174.600 -0.173 0.000 0.979 36 S CA 1.325 59.441 58.200 -0.139 0.000 0.963 36 S CB -0.881 62.271 63.200 -0.080 0.000 0.733 36 S HN 0.702 nan 8.310 nan 0.000 0.525 37 S N -1.742 113.824 115.700 -0.224 0.000 2.751 37 S HA 0.734 5.413 4.470 0.347 0.000 0.310 37 S C -1.664 172.712 174.600 -0.373 0.000 1.128 37 S CA -0.897 57.195 58.200 -0.179 0.000 0.931 37 S CB 0.669 63.817 63.200 -0.087 0.000 1.177 37 S HN 0.479 nan 8.310 nan 0.000 0.530 38 W N 0.584 121.797 121.300 -0.144 0.000 2.761 38 W HA 0.755 5.622 4.660 0.345 0.000 0.340 38 W C -0.369 175.997 176.519 -0.254 0.000 1.072 38 W CA -0.539 56.687 57.345 -0.198 0.000 1.215 38 W CB 1.846 31.224 29.460 -0.136 0.000 1.420 38 W HN 0.774 nan 8.180 nan 0.000 0.519 39 A N 1.434 124.140 122.820 -0.190 0.000 2.393 39 A HA 0.474 5.002 4.320 0.347 0.000 0.306 39 A C -1.567 175.904 177.584 -0.188 0.000 1.050 39 A CA -0.841 51.032 52.037 -0.274 0.000 0.724 39 A CB 0.675 19.363 19.000 -0.520 0.000 1.248 39 A HN 0.757 nan 8.150 nan 0.000 0.424 40 H N 1.038 120.038 119.070 -0.118 0.000 2.886 40 H HA 0.353 5.047 4.556 0.231 0.000 0.329 40 H C 0.973 176.350 175.328 0.081 0.000 1.044 40 H CA 1.789 57.806 56.048 -0.050 0.000 1.456 40 H CB 1.149 30.842 29.762 -0.115 0.000 1.464 40 H HN 0.594 nan 8.280 nan 0.000 0.573 41 T N 2.873 117.231 114.554 -0.327 0.000 2.987 41 T HA 0.178 4.736 4.350 0.347 0.000 0.248 41 T C -0.114 174.421 174.700 -0.274 0.000 0.997 41 T CA 0.777 62.822 62.100 -0.092 0.000 1.013 41 T CB -0.226 68.772 68.868 0.216 0.000 1.077 41 T HN 0.803 nan 8.240 nan 0.000 0.483 42 C N -0.966 118.017 119.300 -0.529 0.000 3.284 42 C HA 0.909 5.577 4.460 0.347 0.000 0.348 42 C C 0.631 175.571 174.990 -0.082 0.000 1.448 42 C CA -0.662 58.232 59.018 -0.208 0.000 1.223 42 C CB 0.971 28.657 27.740 -0.091 0.000 1.588 42 C HN 0.411 nan 8.230 nan 0.000 0.451 43 G N -0.828 108.048 108.800 0.127 0.000 2.613 43 G HA2 0.900 5.069 3.960 0.347 0.000 0.303 43 G HA3 0.900 5.069 3.960 0.347 0.000 0.303 43 G C -0.122 174.845 174.900 0.112 0.000 1.312 43 G CA -0.183 45.055 45.100 0.231 0.000 1.036 43 G HN 2.237 nan 8.290 nan 0.000 0.513 44 G N -2.350 106.530 108.800 0.133 0.000 2.441 44 G HA2 0.530 4.698 3.960 0.347 0.000 0.294 44 G HA3 0.530 4.698 3.960 0.347 0.000 0.294 44 G C -1.426 173.534 174.900 0.100 0.000 1.393 44 G CA -0.345 44.805 45.100 0.084 0.000 0.796 44 G HN 0.756 nan 8.290 nan 0.000 0.494 45 T N 0.530 115.133 114.554 0.082 0.000 2.881 45 T HA 0.480 5.039 4.350 0.347 0.000 0.290 45 T C -0.736 174.024 174.700 0.100 0.000 1.000 45 T CA -0.383 61.771 62.100 0.090 0.000 0.978 45 T CB 1.757 70.657 68.868 0.054 0.000 0.997 45 T HN 0.577 nan 8.240 nan 0.000 0.443 46 L N 5.337 126.627 121.223 0.112 0.000 2.369 46 L HA 0.409 4.958 4.340 0.347 0.000 0.279 46 L C 0.904 177.838 176.870 0.106 0.000 1.108 46 L CA 0.209 55.114 54.840 0.109 0.000 0.852 46 L CB -0.110 42.010 42.059 0.100 0.000 1.169 46 L HN 0.782 nan 8.230 nan 0.000 0.452 47 I N 0.865 121.505 120.570 0.116 0.000 4.139 47 I HA 0.377 4.755 4.170 0.347 0.000 0.320 47 I C 0.505 176.681 176.117 0.099 0.000 1.290 47 I CA -0.155 61.201 61.300 0.093 0.000 1.253 47 I CB 0.033 38.071 38.000 0.064 0.000 1.122 47 I HN 0.385 nan 8.210 nan 0.000 0.421 48 R N 1.064 121.658 120.500 0.157 0.000 2.855 48 R HA 0.395 4.943 4.340 0.347 0.000 0.266 48 R C 0.200 176.583 176.300 0.138 0.000 1.034 48 R CA -0.646 55.550 56.100 0.161 0.000 0.944 48 R CB 0.841 31.300 30.300 0.264 0.000 1.219 48 R HN 0.062 nan 8.270 nan 0.000 0.474 49 Q N 0.878 120.738 119.800 0.100 0.000 2.297 49 Q HA -0.144 4.405 4.340 0.347 0.000 0.208 49 Q C 0.589 176.608 176.000 0.031 0.000 0.981 49 Q CA 1.642 57.480 55.803 0.059 0.000 0.876 49 Q CB 0.108 28.871 28.738 0.040 0.000 0.921 49 Q HN 0.434 nan 8.270 nan 0.000 0.446 50 N N -1.968 116.754 118.700 0.035 0.000 2.299 50 N HA 0.036 4.985 4.740 0.347 0.000 0.246 50 N C -1.340 174.019 175.510 -0.252 0.000 1.254 50 N CA -0.144 52.836 53.050 -0.116 0.000 0.879 50 N CB 0.045 38.420 38.487 -0.187 0.000 1.214 50 N HN 0.042 nan 8.380 nan 0.000 0.510 51 W N 0.155 121.449 121.300 -0.009 0.000 3.022 51 W HA 0.637 5.499 4.660 0.337 0.000 0.335 51 W C -0.903 175.615 176.519 -0.002 0.000 1.133 51 W CA -0.731 56.606 57.345 -0.014 0.000 1.219 51 W CB 2.015 31.458 29.460 -0.028 0.000 1.409 51 W HN -0.318 nan 8.180 nan 0.000 0.507 52 V N 4.212 124.292 119.914 0.277 0.000 2.680 52 V HA 0.490 4.818 4.120 0.347 0.000 0.309 52 V C -0.351 175.847 176.094 0.174 0.000 1.052 52 V CA -1.171 61.233 62.300 0.173 0.000 0.908 52 V CB 1.913 33.798 31.823 0.103 0.000 1.001 52 V HN 0.599 nan 8.190 nan 0.000 0.431 53 M N 3.822 123.493 119.600 0.118 0.000 2.268 53 M HA 0.649 5.337 4.480 0.347 0.000 0.344 53 M C -0.459 175.870 176.300 0.048 0.000 1.106 53 M CA 0.284 55.638 55.300 0.089 0.000 1.010 53 M CB 1.626 34.267 32.600 0.069 0.000 1.649 53 M HN 0.846 nan 8.290 nan 0.000 0.443 54 T N 2.590 117.153 114.554 0.015 0.000 2.654 54 T HA 0.819 5.378 4.350 0.347 0.000 0.289 54 T C -1.439 173.187 174.700 -0.124 0.000 1.062 54 T CA -0.446 61.628 62.100 -0.044 0.000 1.041 54 T CB 1.447 70.289 68.868 -0.044 0.000 1.417 54 T HN 0.814 nan 8.240 nan 0.000 0.510 55 A N 0.501 123.191 122.820 -0.216 0.000 2.327 55 A HA 0.719 5.247 4.320 0.347 0.000 0.283 55 A C 1.504 178.815 177.584 -0.457 0.000 1.127 55 A CA 0.240 52.067 52.037 -0.349 0.000 0.810 55 A CB 0.243 18.972 19.000 -0.452 0.000 1.066 55 A HN 1.184 nan 8.150 nan 0.000 0.492 56 A N 1.158 123.610 122.820 -0.614 0.000 1.940 56 A HA -0.182 4.346 4.320 0.347 0.000 0.219 56 A C 1.831 179.014 177.584 -0.667 0.000 1.176 56 A CA 1.880 53.450 52.037 -0.779 0.000 0.631 56 A CB -1.086 17.060 19.000 -1.424 0.000 0.814 56 A HN 1.113 nan 8.150 nan 0.000 0.446 57 H N -1.470 117.221 119.070 -0.632 0.000 2.518 57 H HA -0.098 4.675 4.556 0.362 0.000 0.289 57 H C 1.797 177.095 175.328 -0.050 0.000 1.051 57 H CA 1.439 57.407 56.048 -0.134 0.000 1.280 57 H CB -0.748 29.047 29.762 0.055 0.000 1.380 57 H HN 0.443 nan 8.280 nan 0.000 0.566 58 C N 1.450 120.446 119.300 -0.507 0.000 2.446 58 C HA 0.001 4.669 4.460 0.347 0.000 0.279 58 C C 2.347 177.267 174.990 -0.116 0.000 1.366 58 C CA 0.718 59.567 59.018 -0.282 0.000 1.763 58 C CB -0.613 26.948 27.740 -0.298 0.000 1.929 58 C HN 0.665 nan 8.230 nan 0.000 0.509 59 V N -2.839 117.013 119.914 -0.103 0.000 3.006 59 V HA 0.303 4.631 4.120 0.347 0.000 0.357 59 V C 0.720 176.828 176.094 0.023 0.000 1.377 59 V CA 0.389 62.671 62.300 -0.030 0.000 1.198 59 V CB -0.571 31.238 31.823 -0.023 0.000 1.216 59 V HN 0.146 nan 8.190 nan 0.000 0.520 60 D N 1.733 122.169 120.400 0.061 0.000 2.149 60 D HA 0.003 4.852 4.640 0.347 0.000 0.201 60 D C 1.262 177.608 176.300 0.076 0.000 0.972 60 D CA 0.958 55.039 54.000 0.135 0.000 0.835 60 D CB 0.142 41.069 40.800 0.212 0.000 0.966 60 D HN 0.531 nan 8.370 nan 0.000 0.476 61 R N 1.252 121.769 120.500 0.028 0.000 2.539 61 R HA 0.141 4.689 4.340 0.347 0.000 0.275 61 R C 0.283 176.578 176.300 -0.008 0.000 1.077 61 R CA -0.223 55.871 56.100 -0.010 0.000 1.097 61 R CB 0.682 30.937 30.300 -0.074 0.000 1.018 61 R HN -0.022 nan 8.270 nan 0.000 0.483 62 E N 3.551 123.746 120.200 -0.008 0.000 2.346 62 E HA 0.063 4.621 4.350 0.347 0.000 0.317 62 E C -0.128 176.467 176.600 -0.008 0.000 1.404 62 E CA 0.178 56.579 56.400 0.002 0.000 1.534 62 E CB -0.272 29.431 29.700 0.006 0.000 1.309 62 E HN 0.329 nan 8.360 nan 0.000 0.499 63 L N -0.164 121.054 121.223 -0.009 0.000 2.331 63 L HA 0.402 4.950 4.340 0.347 0.000 0.268 63 L C 0.899 177.805 176.870 0.060 0.000 1.015 63 L CA -0.816 54.026 54.840 0.005 0.000 0.807 63 L CB 1.291 43.323 42.059 -0.045 0.000 1.293 63 L HN -0.053 nan 8.230 nan 0.000 0.451 64 T N 0.424 115.030 114.554 0.087 0.000 2.824 64 T HA 0.660 5.218 4.350 0.347 0.000 0.277 64 T C -0.407 174.454 174.700 0.268 0.000 0.975 64 T CA -0.544 61.635 62.100 0.131 0.000 0.966 64 T CB 1.169 70.081 68.868 0.074 0.000 1.054 64 T HN 0.728 nan 8.240 nan 0.000 0.533 65 R N -1.550 119.016 120.500 0.110 0.000 2.753 65 R HA 0.596 5.144 4.340 0.347 0.000 0.272 65 R C -2.409 173.821 176.300 -0.117 0.000 1.034 65 R CA -0.906 55.106 56.100 -0.146 0.000 0.869 65 R CB 0.484 30.418 30.300 -0.609 0.000 1.264 65 R HN 0.379 nan 8.270 nan 0.000 0.481 66 V N 1.836 121.684 119.914 -0.111 0.000 2.483 66 V HA 0.545 4.873 4.120 0.347 0.000 0.295 66 V C -0.546 175.478 176.094 -0.117 0.000 1.035 66 V CA -0.670 61.583 62.300 -0.078 0.000 0.896 66 V CB 1.919 33.716 31.823 -0.043 0.000 0.986 66 V HN 0.540 nan 8.190 nan 0.000 0.447 67 V N 5.525 125.365 119.914 -0.122 0.000 2.409 67 V HA 0.579 4.907 4.120 0.347 0.000 0.291 67 V C -0.172 175.842 176.094 -0.134 0.000 1.020 67 V CA -0.624 61.547 62.300 -0.215 0.000 0.848 67 V CB 1.711 33.367 31.823 -0.279 0.000 0.990 67 V HN 0.727 nan 8.190 nan 0.000 0.430 68 V N 1.288 121.108 119.914 -0.155 0.000 2.881 68 V HA 1.005 5.333 4.120 0.347 0.000 0.316 68 V C 0.925 176.988 176.094 -0.052 0.000 1.070 68 V CA -0.016 62.262 62.300 -0.036 0.000 0.976 68 V CB 1.173 32.990 31.823 -0.010 0.000 1.038 68 V HN 1.582 nan 8.190 nan 0.000 0.446 69 G N 1.113 109.950 108.800 0.060 0.000 2.198 69 G HA2 -0.236 3.933 3.960 0.347 0.000 0.260 69 G HA3 -0.236 3.933 3.960 0.347 0.000 0.260 69 G C -0.088 174.833 174.900 0.036 0.000 1.025 69 G CA 0.671 45.811 45.100 0.067 0.000 0.769 69 G HN 1.373 nan 8.290 nan 0.000 0.507 70 E N -1.085 119.190 120.200 0.126 0.000 2.231 70 E HA 0.683 5.242 4.350 0.347 0.000 0.277 70 E C 0.719 177.583 176.600 0.439 0.000 0.999 70 E CA -0.748 55.744 56.400 0.154 0.000 0.827 70 E CB 0.951 30.657 29.700 0.011 0.000 1.101 70 E HN 0.398 nan 8.360 nan 0.000 0.393 71 H N 2.484 121.715 119.070 0.269 0.000 2.312 71 H HA 0.341 5.107 4.556 0.350 0.000 0.215 71 H C -0.561 175.008 175.328 0.402 0.000 0.870 71 H CA -0.003 56.242 56.048 0.328 0.000 0.982 71 H CB 0.533 30.381 29.762 0.143 0.000 1.330 71 H HN 0.377 nan 8.280 nan 0.000 0.399 72 N N 1.267 120.086 118.700 0.198 0.000 2.446 72 N HA 0.116 5.064 4.740 0.347 0.000 0.265 72 N C 0.535 176.052 175.510 0.012 0.000 0.975 72 N CA -0.105 53.003 53.050 0.095 0.000 0.928 72 N CB 1.317 39.864 38.487 0.100 0.000 1.160 72 N HN 0.379 nan 8.380 nan 0.000 0.495 73 L N 2.519 123.685 121.223 -0.095 0.000 2.201 73 L HA -0.110 4.438 4.340 0.347 0.000 0.212 73 L C 1.809 178.622 176.870 -0.095 0.000 1.105 73 L CA 0.884 55.587 54.840 -0.229 0.000 0.775 73 L CB -0.142 41.693 42.059 -0.374 0.000 0.913 73 L HN 0.620 nan 8.230 nan 0.000 0.440 74 N N -1.447 117.230 118.700 -0.039 0.000 2.356 74 N HA -0.012 4.937 4.740 0.347 0.000 0.178 74 N C 0.493 176.007 175.510 0.007 0.000 1.075 74 N CA -0.027 53.016 53.050 -0.012 0.000 0.889 74 N CB 0.424 38.908 38.487 -0.004 0.000 0.999 74 N HN 0.404 nan 8.380 nan 0.000 0.464 75 Q N 0.996 120.806 119.800 0.018 0.000 2.257 75 Q HA 0.238 4.786 4.340 0.347 0.000 0.262 75 Q C -1.062 174.958 176.000 0.034 0.000 0.997 75 Q CA -0.868 54.952 55.803 0.028 0.000 0.873 75 Q CB 1.715 30.476 28.738 0.039 0.000 1.312 75 Q HN 0.045 nan 8.270 nan 0.000 0.450 76 N N 0.844 119.562 118.700 0.030 0.000 2.442 76 N HA 0.017 4.965 4.740 0.347 0.000 0.265 76 N C -0.333 175.186 175.510 0.014 0.000 1.138 76 N CA 0.469 53.537 53.050 0.030 0.000 0.956 76 N CB 0.504 39.007 38.487 0.026 0.000 1.067 76 N HN 0.510 nan 8.380 nan 0.000 0.474 77 N N 2.165 120.864 118.700 -0.002 0.000 2.373 77 N HA 0.157 5.105 4.740 0.347 0.000 0.181 77 N C 0.785 176.238 175.510 -0.096 0.000 1.082 77 N CA 0.435 53.463 53.050 -0.037 0.000 0.885 77 N CB 0.347 38.813 38.487 -0.034 0.000 0.977 77 N HN 0.747 nan 8.380 nan 0.000 0.462 78 G N 0.442 109.199 108.800 -0.071 0.000 2.148 78 G HA2 -0.312 3.857 3.960 0.347 0.000 0.254 78 G HA3 -0.312 3.857 3.960 0.347 0.000 0.254 78 G C 0.825 175.647 174.900 -0.129 0.000 0.981 78 G CA 1.167 46.220 45.100 -0.079 0.000 0.670 78 G HN 0.476 nan 8.290 nan 0.000 0.528 79 T N -2.725 111.716 114.554 -0.188 0.000 3.058 79 T HA 0.467 5.025 4.350 0.347 0.000 0.278 79 T C 0.369 174.971 174.700 -0.163 0.000 0.974 79 T CA 0.509 62.463 62.100 -0.244 0.000 0.893 79 T CB 0.840 69.368 68.868 -0.568 0.000 1.138 79 T HN 0.331 nan 8.240 nan 0.000 0.529 80 E N 2.068 122.161 120.200 -0.178 0.000 2.354 80 E HA 0.483 5.042 4.350 0.347 0.000 0.269 80 E C -0.325 176.065 176.600 -0.350 0.000 1.036 80 E CA -0.086 56.114 56.400 -0.334 0.000 0.876 80 E CB 0.643 30.010 29.700 -0.554 0.000 1.009 80 E HN 0.463 nan 8.360 nan 0.000 0.416 81 Q N 1.635 121.193 119.800 -0.403 0.000 2.353 81 Q HA 0.440 4.988 4.340 0.347 0.000 0.268 81 Q C -1.267 174.478 176.000 -0.424 0.000 1.045 81 Q CA -0.757 54.882 55.803 -0.274 0.000 0.811 81 Q CB 1.639 30.309 28.738 -0.113 0.000 1.305 81 Q HN 0.502 nan 8.270 nan 0.000 0.447 82 Y N 0.438 120.673 120.300 -0.109 0.000 2.341 82 Y HA 0.597 5.355 4.550 0.347 0.000 0.338 82 Y C -0.427 175.380 175.900 -0.156 0.000 0.965 82 Y CA -0.942 57.054 58.100 -0.174 0.000 1.108 82 Y CB 1.825 40.145 38.460 -0.232 0.000 1.180 82 Y HN 0.353 nan 8.280 nan 0.000 0.458 83 V N 2.879 122.771 119.914 -0.037 0.000 2.760 83 V HA 0.830 5.158 4.120 0.347 0.000 0.309 83 V C 0.056 176.102 176.094 -0.080 0.000 1.077 83 V CA -0.584 61.684 62.300 -0.054 0.000 0.910 83 V CB 1.795 33.585 31.823 -0.055 0.000 1.008 83 V HN 0.907 nan 8.190 nan 0.000 0.424 84 G N 4.087 112.851 108.800 -0.060 0.000 2.569 84 G HA2 0.452 4.620 3.960 0.347 0.000 0.249 84 G HA3 0.452 4.620 3.960 0.347 0.000 0.249 84 G C -0.553 174.320 174.900 -0.044 0.000 1.216 84 G CA -0.291 44.786 45.100 -0.038 0.000 0.845 84 G HN 0.870 nan 8.290 nan 0.000 0.568 85 V N 1.391 121.294 119.914 -0.019 0.000 2.364 85 V HA 0.169 4.497 4.120 0.347 0.000 0.272 85 V C 1.095 177.167 176.094 -0.037 0.000 1.036 85 V CA -0.130 62.149 62.300 -0.035 0.000 0.880 85 V CB 1.168 32.991 31.823 -0.001 0.000 0.991 85 V HN 1.004 nan 8.190 nan 0.000 0.460 86 Q N 4.134 123.882 119.800 -0.086 0.000 2.259 86 Q HA 0.166 4.714 4.340 0.347 0.000 0.201 86 Q C 0.760 176.717 176.000 -0.072 0.000 0.938 86 Q CA 0.835 56.589 55.803 -0.082 0.000 0.872 86 Q CB 0.535 29.198 28.738 -0.124 0.000 0.971 86 Q HN 0.677 nan 8.270 nan 0.000 0.494 87 K N 0.123 120.465 120.400 -0.097 0.000 2.527 87 K HA 0.449 4.977 4.320 0.347 0.000 0.260 87 K C -1.755 174.844 176.600 -0.002 0.000 0.937 87 K CA -0.534 55.727 56.287 -0.043 0.000 0.826 87 K CB 1.609 34.078 32.500 -0.051 0.000 1.359 87 K HN 0.036 nan 8.250 nan 0.000 0.434 88 I N 3.704 124.306 120.570 0.052 0.000 2.410 88 I HA 0.281 4.659 4.170 0.347 0.000 0.286 88 I C -0.886 175.308 176.117 0.129 0.000 1.009 88 I CA -1.106 60.248 61.300 0.090 0.000 1.111 88 I CB 2.005 40.047 38.000 0.069 0.000 1.262 88 I HN 0.208 nan 8.210 nan 0.000 0.443 89 V N 7.419 127.445 119.914 0.186 0.000 2.293 89 V HA 0.319 4.647 4.120 0.347 0.000 0.275 89 V C 0.168 176.425 176.094 0.272 0.000 1.021 89 V CA -0.640 61.782 62.300 0.203 0.000 0.815 89 V CB 1.433 33.358 31.823 0.170 0.000 1.025 89 V HN 0.390 nan 8.190 nan 0.000 0.448 90 V N 3.836 123.884 119.914 0.222 0.000 2.644 90 V HA 0.286 4.614 4.120 0.347 0.000 0.295 90 V C 0.624 176.851 176.094 0.222 0.000 1.053 90 V CA -0.746 61.663 62.300 0.182 0.000 0.987 90 V CB 1.377 33.276 31.823 0.126 0.000 1.006 90 V HN 0.811 nan 8.190 nan 0.000 0.472 91 H N 6.998 126.036 119.070 -0.054 0.000 3.125 91 H HA 0.010 4.773 4.556 0.345 0.000 0.310 91 H C -1.641 173.643 175.328 -0.073 0.000 0.980 91 H CA -0.974 54.876 56.048 -0.330 0.000 1.422 91 H CB 1.551 30.936 29.762 -0.629 0.000 1.432 91 H HN 0.371 nan 8.280 nan 0.000 0.577 92 P HA -0.130 nan 4.420 nan 0.000 0.225 92 P C 0.317 177.762 177.300 0.242 0.000 1.148 92 P CA 1.149 64.228 63.100 -0.035 0.000 0.779 92 P CB 0.048 31.675 31.700 -0.122 0.000 0.780 93 Y N -2.939 117.464 120.300 0.171 0.000 2.457 93 Y HA 0.153 4.913 4.550 0.349 0.000 0.263 93 Y C 1.229 177.082 175.900 -0.079 0.000 1.164 93 Y CA -1.884 56.106 58.100 -0.183 0.000 1.274 93 Y CB -1.257 36.698 38.460 -0.842 0.000 1.097 93 Y HN 0.066 nan 8.280 nan 0.000 0.523 94 W N 3.324 124.705 121.300 0.135 0.000 2.223 94 W HA 0.099 4.978 4.660 0.365 0.000 0.334 94 W C -0.547 176.035 176.519 0.105 0.000 1.334 94 W CA 0.347 57.780 57.345 0.145 0.000 1.246 94 W CB 0.624 30.153 29.460 0.115 0.000 1.184 94 W HN 0.053 nan 8.180 nan 0.000 0.563 95 N N 3.870 122.085 118.700 -0.808 0.000 2.461 95 N HA 0.032 4.981 4.740 0.347 0.000 0.284 95 N C 0.689 175.406 175.510 -1.322 0.000 1.049 95 N CA -0.078 52.486 53.050 -0.810 0.000 0.889 95 N CB 1.632 39.885 38.487 -0.390 0.000 1.365 95 N HN 0.494 nan 8.380 nan 0.000 0.499 96 T N 1.416 115.365 114.554 -1.007 0.000 2.822 96 T HA -0.143 4.416 4.350 0.347 0.000 0.270 96 T C 0.538 175.022 174.700 -0.360 0.000 1.064 96 T CA 1.575 63.358 62.100 -0.528 0.000 1.131 96 T CB -0.136 68.671 68.868 -0.102 0.000 0.858 96 T HN 0.447 nan 8.240 nan 0.000 0.483 97 D N 0.953 121.157 120.400 -0.327 0.000 2.378 97 D HA 0.161 5.010 4.640 0.347 0.000 0.227 97 D C 0.607 176.777 176.300 -0.217 0.000 1.012 97 D CA 0.469 54.344 54.000 -0.209 0.000 0.905 97 D CB 0.072 40.778 40.800 -0.157 0.000 0.895 97 D HN 0.512 nan 8.370 nan 0.000 0.532 98 D N -2.881 117.331 120.400 -0.314 0.000 3.376 98 D HA 0.463 5.312 4.640 0.347 0.000 0.344 98 D C -0.183 175.969 176.300 -0.247 0.000 1.428 98 D CA 0.488 54.343 54.000 -0.242 0.000 0.949 98 D CB 0.312 41.012 40.800 -0.168 0.000 1.451 98 D HN -0.172 nan 8.370 nan 0.000 0.578 99 A N -1.235 121.567 122.820 -0.030 0.000 3.688 99 A HA 0.297 4.826 4.320 0.347 0.000 0.233 99 A C 1.575 179.120 177.584 -0.065 0.000 0.905 99 A CA 1.536 53.582 52.037 0.014 0.000 1.744 99 A CB -2.242 16.809 19.000 0.085 0.000 0.863 99 A HN 2.061 nan 8.150 nan 0.000 0.743 100 G N -2.548 106.253 108.800 0.003 0.000 2.512 100 G HA2 0.230 4.398 3.960 0.347 0.000 0.210 100 G HA3 0.230 4.398 3.960 0.347 0.000 0.210 100 G C 0.373 175.319 174.900 0.077 0.000 1.295 100 G CA 0.661 45.697 45.100 -0.106 0.000 0.934 100 G HN 1.934 nan 8.290 nan 0.000 0.554 101 Y N -1.583 118.781 120.300 0.106 0.000 4.409 101 Y HA -0.157 4.600 4.550 0.345 0.000 0.228 101 Y C 0.838 176.677 175.900 -0.102 0.000 1.108 101 Y CA 0.902 58.936 58.100 -0.110 0.000 1.955 101 Y CB -1.921 36.526 38.460 -0.022 0.000 1.615 101 Y HN 0.739 nan 8.280 nan 0.000 0.665 102 D N 1.662 122.034 120.400 -0.047 0.000 2.551 102 D HA 0.474 5.322 4.640 0.347 0.000 0.223 102 D C -0.065 175.975 176.300 -0.433 0.000 1.144 102 D CA 0.420 54.211 54.000 -0.349 0.000 1.025 102 D CB -0.354 40.368 40.800 -0.129 0.000 1.085 102 D HN 0.475 nan 8.370 nan 0.000 0.506 103 I N 0.754 121.029 120.570 -0.492 0.000 2.775 103 I HA 0.631 5.009 4.170 0.347 0.000 0.295 103 I C -1.901 174.069 176.117 -0.244 0.000 1.287 103 I CA -0.562 60.500 61.300 -0.395 0.000 1.029 103 I CB 1.734 39.385 38.000 -0.581 0.000 1.282 103 I HN 0.215 nan 8.210 nan 0.000 0.426 104 A N 7.140 129.928 122.820 -0.053 0.000 2.572 104 A HA 0.829 5.358 4.320 0.347 0.000 0.295 104 A C -2.105 175.600 177.584 0.202 0.000 1.072 104 A CA -0.538 51.575 52.037 0.126 0.000 0.691 104 A CB 1.776 20.773 19.000 -0.005 0.000 1.291 104 A HN 0.610 nan 8.150 nan 0.000 0.404 105 L N 1.616 123.001 121.223 0.270 0.000 2.341 105 L HA 0.586 5.135 4.340 0.347 0.000 0.278 105 L C -1.038 176.038 176.870 0.343 0.000 1.005 105 L CA -0.506 54.491 54.840 0.262 0.000 0.818 105 L CB 1.708 43.827 42.059 0.101 0.000 1.259 105 L HN 0.605 nan 8.230 nan 0.000 0.418 106 L N 3.523 124.941 121.223 0.326 0.000 2.313 106 L HA 0.563 5.111 4.340 0.347 0.000 0.283 106 L C -0.120 176.726 176.870 -0.041 0.000 1.013 106 L CA -0.541 54.390 54.840 0.153 0.000 0.816 106 L CB 1.800 43.898 42.059 0.066 0.000 1.236 106 L HN 0.568 nan 8.230 nan 0.000 0.419 107 R N 3.464 123.691 120.500 -0.454 0.000 2.254 107 R HA 0.560 5.108 4.340 0.347 0.000 0.318 107 R C -0.825 175.184 176.300 -0.486 0.000 1.031 107 R CA -0.499 54.996 56.100 -1.008 0.000 0.905 107 R CB 0.783 30.285 30.300 -1.330 0.000 1.050 107 R HN 0.597 nan 8.270 nan 0.000 0.456 108 L N 3.476 124.446 121.223 -0.423 0.000 2.399 108 L HA 0.308 4.856 4.340 0.347 0.000 0.266 108 L C 1.406 178.155 176.870 -0.202 0.000 1.114 108 L CA -0.416 54.287 54.840 -0.228 0.000 0.804 108 L CB 1.455 43.416 42.059 -0.163 0.000 1.146 108 L HN 0.823 nan 8.230 nan 0.000 0.451 109 A N 1.829 124.573 122.820 -0.128 0.000 1.969 109 A HA -0.047 4.481 4.320 0.347 0.000 0.218 109 A C 0.721 178.254 177.584 -0.084 0.000 1.169 109 A CA 1.196 53.175 52.037 -0.096 0.000 0.635 109 A CB -0.073 18.891 19.000 -0.059 0.000 0.810 109 A HN 0.786 nan 8.150 nan 0.000 0.445 110 Q N -1.525 118.228 119.800 -0.079 0.000 2.456 110 Q HA 0.570 5.119 4.340 0.347 0.000 0.283 110 Q C -0.881 175.081 176.000 -0.064 0.000 1.084 110 Q CA -0.386 55.381 55.803 -0.060 0.000 0.801 110 Q CB 2.024 30.739 28.738 -0.038 0.000 1.434 110 Q HN 0.161 nan 8.270 nan 0.000 0.419 111 S N 0.522 116.195 115.700 -0.045 0.000 2.545 111 S HA 0.451 5.129 4.470 0.347 0.000 0.275 111 S C -0.107 174.482 174.600 -0.018 0.000 1.299 111 S CA -0.785 57.397 58.200 -0.031 0.000 1.048 111 S CB 0.481 63.672 63.200 -0.015 0.000 0.938 111 S HN 0.446 nan 8.310 nan 0.000 0.496 112 V N 1.820 121.727 119.914 -0.011 0.000 2.904 112 V HA 0.563 4.892 4.120 0.347 0.000 0.305 112 V C 0.298 176.396 176.094 0.006 0.000 1.067 112 V CA -0.618 61.679 62.300 -0.005 0.000 1.044 112 V CB 0.773 32.594 31.823 -0.004 0.000 1.050 112 V HN 0.701 nan 8.190 nan 0.000 0.475 113 T N 4.826 119.385 114.554 0.008 0.000 2.806 113 T HA 0.552 5.111 4.350 0.347 0.000 0.290 113 T C -0.050 174.664 174.700 0.023 0.000 0.966 113 T CA -0.253 61.856 62.100 0.015 0.000 1.060 113 T CB 0.644 69.520 68.868 0.014 0.000 0.927 113 T HN 0.588 nan 8.240 nan 0.000 0.485 114 L N 4.481 125.718 121.223 0.023 0.000 2.350 114 L HA 0.553 5.101 4.340 0.347 0.000 0.275 114 L C 0.466 177.348 176.870 0.021 0.000 1.099 114 L CA -0.660 54.195 54.840 0.025 0.000 0.808 114 L CB 0.496 42.568 42.059 0.021 0.000 1.149 114 L HN 0.809 nan 8.230 nan 0.000 0.442 115 N N -1.226 117.484 118.700 0.018 0.000 3.449 115 N HA 0.068 5.017 4.740 0.347 0.000 0.312 115 N C 0.156 175.620 175.510 -0.078 0.000 1.557 115 N CA -0.211 52.836 53.050 -0.005 0.000 0.864 115 N CB 0.445 38.964 38.487 0.053 0.000 1.799 115 N HN 0.324 nan 8.380 nan 0.000 0.554 116 S N -1.932 113.640 115.700 -0.213 0.000 2.507 116 S HA -0.072 4.607 4.470 0.347 0.000 0.235 116 S C 0.403 174.677 174.600 -0.543 0.000 0.988 116 S CA 0.686 58.640 58.200 -0.410 0.000 0.944 116 S CB -0.778 62.093 63.200 -0.548 0.000 0.762 116 S HN 0.543 nan 8.310 nan 0.000 0.526 117 Y N 0.589 120.878 120.300 -0.018 0.000 2.458 117 Y HA 0.503 5.258 4.550 0.342 0.000 0.254 117 Y C 0.335 176.247 175.900 0.019 0.000 1.120 117 Y CA -0.515 57.581 58.100 -0.005 0.000 1.282 117 Y CB 0.617 39.075 38.460 -0.005 0.000 1.109 117 Y HN 0.121 nan 8.280 nan 0.000 0.526 118 V N 2.058 122.041 119.914 0.116 0.000 2.419 118 V HA 0.421 4.749 4.120 0.347 0.000 0.287 118 V C -0.722 175.406 176.094 0.057 0.000 1.017 118 V CA -0.745 61.611 62.300 0.094 0.000 0.844 118 V CB 1.350 33.222 31.823 0.081 0.000 1.011 118 V HN -0.005 nan 8.190 nan 0.000 0.429 119 Q N 3.230 123.069 119.800 0.065 0.000 2.456 119 Q HA 0.604 5.153 4.340 0.347 0.000 0.284 119 Q C -0.972 175.074 176.000 0.077 0.000 1.061 119 Q CA -0.782 55.053 55.803 0.054 0.000 0.799 119 Q CB 3.315 32.075 28.738 0.037 0.000 1.445 119 Q HN 0.592 nan 8.270 nan 0.000 0.411 120 L N 0.823 122.088 121.223 0.069 0.000 2.426 120 L HA 0.367 4.916 4.340 0.347 0.000 0.271 120 L C 1.042 177.968 176.870 0.094 0.000 1.169 120 L CA -0.331 54.556 54.840 0.079 0.000 0.836 120 L CB 0.310 42.408 42.059 0.064 0.000 1.112 120 L HN 0.657 nan 8.230 nan 0.000 0.465 121 G N 2.377 111.241 108.800 0.105 0.000 2.442 121 G HA2 0.386 4.554 3.960 0.347 0.000 0.249 121 G HA3 0.386 4.554 3.960 0.347 0.000 0.249 121 G C -0.324 174.633 174.900 0.095 0.000 1.263 121 G CA -0.417 44.758 45.100 0.124 0.000 0.846 121 G HN 0.337 nan 8.290 nan 0.000 0.555 122 V N 3.552 123.533 119.914 0.112 0.000 2.432 122 V HA 0.271 4.599 4.120 0.347 0.000 0.275 122 V C 0.567 176.690 176.094 0.048 0.000 1.043 122 V CA -0.382 61.965 62.300 0.079 0.000 0.925 122 V CB 1.012 32.895 31.823 0.099 0.000 0.985 122 V HN 0.478 nan 8.190 nan 0.000 0.466 123 L N 6.990 128.217 121.223 0.007 0.000 2.360 123 L HA 0.545 5.094 4.340 0.347 0.000 0.271 123 L C -2.144 174.672 176.870 -0.091 0.000 1.057 123 L CA -1.768 53.045 54.840 -0.045 0.000 0.803 123 L CB 1.871 43.913 42.059 -0.029 0.000 1.207 123 L HN 0.431 nan 8.230 nan 0.000 0.445 124 P HA 0.252 nan 4.420 nan 0.000 0.278 124 P C -0.876 176.360 177.300 -0.105 0.000 1.266 124 P CA -0.713 62.251 63.100 -0.227 0.000 0.807 124 P CB 0.577 31.951 31.700 -0.543 0.000 1.094 125 R N 0.026 120.494 120.500 -0.054 0.000 2.594 125 R HA 0.415 4.963 4.340 0.347 0.000 0.272 125 R C 0.335 176.619 176.300 -0.026 0.000 1.074 125 R CA -0.348 55.736 56.100 -0.027 0.000 1.105 125 R CB 0.196 30.491 30.300 -0.007 0.000 1.008 125 R HN 0.563 nan 8.270 nan 0.000 0.472 126 A N 1.181 123.990 122.820 -0.018 0.000 2.565 126 A HA 0.296 4.825 4.320 0.347 0.000 0.237 126 A C 1.347 178.922 177.584 -0.015 0.000 1.053 126 A CA 0.923 52.951 52.037 -0.015 0.000 0.755 126 A CB -0.334 18.661 19.000 -0.009 0.000 0.980 126 A HN 0.949 nan 8.150 nan 0.000 0.506 127 G N 1.684 110.472 108.800 -0.020 0.000 2.225 127 G HA2 -0.231 3.937 3.960 0.347 0.000 0.254 127 G HA3 -0.231 3.937 3.960 0.347 0.000 0.254 127 G C 0.533 175.430 174.900 -0.004 0.000 0.988 127 G CA 0.583 45.671 45.100 -0.020 0.000 0.625 127 G HN 1.291 nan 8.290 nan 0.000 0.527 128 T N 2.503 117.065 114.554 0.013 0.000 2.902 128 T HA 0.483 5.041 4.350 0.347 0.000 0.301 128 T C 0.329 175.072 174.700 0.071 0.000 1.012 128 T CA 0.433 62.563 62.100 0.050 0.000 1.151 128 T CB 1.061 69.985 68.868 0.093 0.000 0.946 128 T HN 0.263 nan 8.240 nan 0.000 0.542 129 I N 3.889 124.490 120.570 0.052 0.000 2.465 129 I HA 0.369 4.748 4.170 0.347 0.000 0.291 129 I C 0.096 176.222 176.117 0.015 0.000 1.014 129 I CA -0.860 60.461 61.300 0.035 0.000 1.093 129 I CB 1.596 39.599 38.000 0.005 0.000 1.267 129 I HN 0.494 nan 8.210 nan 0.000 0.431 130 L N 4.350 125.564 121.223 -0.015 0.000 2.350 130 L HA 0.523 5.072 4.340 0.347 0.000 0.275 130 L C 0.926 177.766 176.870 -0.050 0.000 1.099 130 L CA -0.554 54.243 54.840 -0.072 0.000 0.808 130 L CB 1.289 43.243 42.059 -0.176 0.000 1.149 130 L HN 0.715 nan 8.230 nan 0.000 0.442 131 A N 2.622 125.412 122.820 -0.049 0.000 2.466 131 A HA 0.042 4.570 4.320 0.347 0.000 0.238 131 A C 0.186 177.745 177.584 -0.042 0.000 1.074 131 A CA -0.260 51.756 52.037 -0.034 0.000 0.774 131 A CB -0.080 18.903 19.000 -0.030 0.000 1.015 131 A HN 0.810 nan 8.150 nan 0.000 0.498 132 N N 0.569 119.251 118.700 -0.030 0.000 2.353 132 N HA -0.063 4.886 4.740 0.347 0.000 0.248 132 N C 0.473 175.962 175.510 -0.036 0.000 1.240 132 N CA 1.463 54.492 53.050 -0.034 0.000 0.862 132 N CB -0.110 38.360 38.487 -0.029 0.000 1.086 132 N HN 0.731 nan 8.380 nan 0.000 0.453 133 N N 0.115 118.789 118.700 -0.042 0.000 2.741 133 N HA -0.211 4.738 4.740 0.347 0.000 0.250 133 N C -1.317 174.159 175.510 -0.058 0.000 1.115 133 N CA 1.006 54.032 53.050 -0.041 0.000 0.724 133 N CB -1.152 37.328 38.487 -0.011 0.000 1.090 133 N HN 0.459 nan 8.380 nan 0.000 0.558 134 S N 0.954 116.600 115.700 -0.089 0.000 2.576 134 S HA 0.316 4.994 4.470 0.347 0.000 0.276 134 S C -2.241 172.267 174.600 -0.154 0.000 1.339 134 S CA -0.746 57.391 58.200 -0.104 0.000 1.039 134 S CB 1.151 64.270 63.200 -0.135 0.000 0.902 134 S HN 0.155 nan 8.310 nan 0.000 0.516 135 P HA 0.340 nan 4.420 nan 0.000 0.276 135 P C -0.954 176.239 177.300 -0.178 0.000 1.253 135 P CA -0.189 62.830 63.100 -0.134 0.000 0.766 135 P CB 0.036 31.827 31.700 0.152 0.000 0.845 136 c N 3.718 122.055 118.600 -0.440 0.000 3.173 136 c HA 0.547 5.326 4.570 0.347 0.000 0.310 136 c C -0.885 172.952 174.090 -0.421 0.000 1.306 136 c CA -0.428 55.761 56.329 -0.235 0.000 1.426 136 c CB 1.516 43.859 42.510 -0.278 0.000 1.800 136 c HN 0.496 nan 8.230 nan 0.000 0.470 137 Y N 0.946 121.209 120.300 -0.061 0.000 2.409 137 Y HA 0.664 5.420 4.550 0.343 0.000 0.343 137 Y C 0.096 175.881 175.900 -0.191 0.000 0.973 137 Y CA -0.509 57.523 58.100 -0.112 0.000 1.064 137 Y CB 1.337 39.691 38.460 -0.176 0.000 1.207 137 Y HN 0.637 nan 8.280 nan 0.000 0.452 138 I N 3.468 124.037 120.570 -0.001 0.000 2.428 138 I HA 0.533 4.911 4.170 0.347 0.000 0.296 138 I C -0.468 175.593 176.117 -0.093 0.000 0.985 138 I CA -0.173 61.113 61.300 -0.023 0.000 1.260 138 I CB 1.005 39.069 38.000 0.107 0.000 1.389 138 I HN 0.780 nan 8.210 nan 0.000 0.484 139 T N 2.800 117.255 114.554 -0.165 0.000 2.893 139 T HA 0.928 5.487 4.350 0.347 0.000 0.291 139 T C -0.370 174.213 174.700 -0.195 0.000 1.028 139 T CA -0.501 61.434 62.100 -0.276 0.000 0.995 139 T CB 1.842 70.402 68.868 -0.514 0.000 1.051 139 T HN 1.058 nan 8.240 nan 0.000 0.470 140 G N 0.173 108.799 108.800 -0.290 0.000 2.313 140 G HA2 0.368 4.536 3.960 0.347 0.000 0.296 140 G HA3 0.368 4.536 3.960 0.347 0.000 0.296 140 G C -1.287 173.414 174.900 -0.332 0.000 1.356 140 G CA -0.859 44.092 45.100 -0.249 0.000 0.833 140 G HN 0.663 nan 8.290 nan 0.000 0.552 141 W N 1.252 122.509 121.300 -0.072 0.000 3.067 141 W HA 0.402 5.147 4.660 0.141 0.000 0.417 141 W C 1.057 177.508 176.519 -0.113 0.000 1.029 141 W CA -0.140 57.090 57.345 -0.192 0.000 1.992 141 W CB 0.842 29.999 29.460 -0.504 0.000 1.122 141 W HN 0.810 nan 8.180 nan 0.000 0.681 142 G N 0.865 109.773 108.800 0.179 0.000 2.611 142 G HA2 0.337 4.505 3.960 0.347 0.000 0.273 142 G HA3 0.337 4.505 3.960 0.347 0.000 0.273 142 G C 0.094 175.069 174.900 0.125 0.000 1.305 142 G CA -0.710 44.500 45.100 0.183 0.000 1.010 142 G HN -0.051 nan 8.290 nan 0.000 0.509 143 L N -0.237 121.058 121.223 0.119 0.000 2.506 143 L HA 0.070 4.618 4.340 0.347 0.000 0.281 143 L C 1.989 178.903 176.870 0.072 0.000 1.228 143 L CA 0.453 55.348 54.840 0.091 0.000 0.850 143 L CB 0.609 42.718 42.059 0.085 0.000 1.110 143 L HN 0.779 nan 8.230 nan 0.000 0.496 144 T N -0.969 113.621 114.554 0.061 0.000 3.060 144 T HA 0.225 4.783 4.350 0.347 0.000 0.249 144 T C 0.789 175.517 174.700 0.047 0.000 1.079 144 T CA -0.064 62.066 62.100 0.050 0.000 1.013 144 T CB 0.299 69.193 68.868 0.045 0.000 0.975 144 T HN 0.611 nan 8.240 nan 0.000 0.518 148 N N 0.271 118.998 118.700 0.045 0.000 2.741 148 N HA -0.158 4.790 4.740 0.347 0.000 0.251 148 N C 0.606 176.141 175.510 0.043 0.000 1.112 148 N CA 1.539 54.615 53.050 0.043 0.000 0.750 148 N CB -0.884 37.624 38.487 0.034 0.000 1.119 148 N HN 0.925 nan 8.380 nan 0.000 0.561 149 G N -0.210 108.619 108.800 0.048 0.000 2.882 149 G HA2 0.510 4.679 3.960 0.347 0.000 0.164 149 G HA3 0.510 4.679 3.960 0.347 0.000 0.164 149 G C 0.047 174.980 174.900 0.055 0.000 1.429 149 G CA 0.100 45.228 45.100 0.047 0.000 1.059 149 G HN 0.330 nan 8.290 nan 0.000 0.581 150 Q N -1.171 118.662 119.800 0.056 0.000 2.458 150 Q HA 0.601 5.149 4.340 0.347 0.000 0.282 150 Q C -0.875 175.167 176.000 0.070 0.000 1.106 150 Q CA -0.906 54.934 55.803 0.062 0.000 0.814 150 Q CB 1.793 30.562 28.738 0.051 0.000 1.425 150 Q HN 0.360 nan 8.270 nan 0.000 0.437 151 L N 1.527 122.798 121.223 0.080 0.000 2.506 151 L HA 0.254 4.803 4.340 0.347 0.000 0.281 151 L C 0.503 177.418 176.870 0.076 0.000 1.228 151 L CA -0.141 54.752 54.840 0.089 0.000 0.850 151 L CB 0.352 42.463 42.059 0.086 0.000 1.110 151 L HN 0.862 nan 8.230 nan 0.000 0.496 152 A N 2.793 125.668 122.820 0.092 0.000 2.425 152 A HA 0.130 4.658 4.320 0.347 0.000 0.242 152 A C 0.779 178.439 177.584 0.127 0.000 1.077 152 A CA -0.070 52.023 52.037 0.093 0.000 0.781 152 A CB 0.494 19.539 19.000 0.075 0.000 1.020 152 A HN 0.913 nan 8.150 nan 0.000 0.494 153 Q N -0.257 119.601 119.800 0.096 0.000 2.204 153 Q HA 0.030 4.578 4.340 0.347 0.000 0.198 153 Q C 0.586 176.682 176.000 0.161 0.000 0.946 153 Q CA 1.322 57.180 55.803 0.092 0.000 0.859 153 Q CB 0.072 28.837 28.738 0.046 0.000 0.946 153 Q HN 0.936 nan 8.270 nan 0.000 0.474 154 T N -1.364 113.238 114.554 0.081 0.000 2.895 154 T HA 0.447 5.006 4.350 0.347 0.000 0.283 154 T C -0.233 174.339 174.700 -0.213 0.000 1.014 154 T CA -0.955 61.095 62.100 -0.083 0.000 1.037 154 T CB 1.448 70.207 68.868 -0.181 0.000 1.006 154 T HN 0.015 nan 8.240 nan 0.000 0.468 155 L N 2.671 123.587 121.223 -0.512 0.000 2.601 155 L HA 0.175 4.723 4.340 0.347 0.000 0.277 155 L C 0.074 176.706 176.870 -0.397 0.000 1.219 155 L CA 0.830 55.176 54.840 -0.825 0.000 0.915 155 L CB -0.080 41.544 42.059 -0.725 0.000 1.160 155 L HN 0.626 nan 8.230 nan 0.000 0.494 156 Q N 4.658 124.240 119.800 -0.363 0.000 2.257 156 Q HA 0.441 4.990 4.340 0.347 0.000 0.262 156 Q C -1.036 174.887 176.000 -0.127 0.000 0.997 156 Q CA -0.565 55.146 55.803 -0.153 0.000 0.873 156 Q CB 1.991 30.673 28.738 -0.093 0.000 1.312 156 Q HN 0.755 nan 8.270 nan 0.000 0.450 157 Q N -0.725 119.068 119.800 -0.011 0.000 2.372 157 Q HA 0.873 5.421 4.340 0.347 0.000 0.273 157 Q C -1.711 174.391 176.000 0.169 0.000 1.078 157 Q CA -1.077 54.751 55.803 0.040 0.000 0.806 157 Q CB 2.257 31.046 28.738 0.084 0.000 1.332 157 Q HN 0.539 nan 8.270 nan 0.000 0.435 158 A N 1.986 124.939 122.820 0.222 0.000 2.449 158 A HA 0.512 5.040 4.320 0.347 0.000 0.302 158 A C -2.133 175.566 177.584 0.193 0.000 1.048 158 A CA -0.676 51.497 52.037 0.226 0.000 0.708 158 A CB 1.350 20.422 19.000 0.119 0.000 1.274 158 A HN 0.743 nan 8.150 nan 0.000 0.410 159 Y N 2.539 122.809 120.300 -0.049 0.000 2.404 159 Y HA 0.589 5.347 4.550 0.347 0.000 0.344 159 Y C -0.779 175.008 175.900 -0.187 0.000 0.995 159 Y CA -0.212 57.659 58.100 -0.381 0.000 1.201 159 Y CB 0.472 38.730 38.460 -0.337 0.000 1.151 159 Y HN 0.492 nan 8.280 nan 0.000 0.517 160 L N 10.019 130.879 121.223 -0.605 0.000 2.427 160 L HA 0.369 4.918 4.340 0.347 0.000 0.264 160 L C -2.531 174.059 176.870 -0.467 0.000 0.989 160 L CA -2.181 52.451 54.840 -0.347 0.000 0.865 160 L CB 1.689 43.659 42.059 -0.147 0.000 1.209 160 L HN 0.555 nan 8.230 nan 0.000 0.430 161 P HA 0.073 nan 4.420 nan 0.000 0.268 161 P C 0.128 177.325 177.300 -0.172 0.000 1.205 161 P CA -0.098 62.815 63.100 -0.312 0.000 0.771 161 P CB 0.517 32.127 31.700 -0.150 0.000 0.858 162 T N -0.344 114.112 114.554 -0.164 0.000 2.856 162 T HA 0.270 4.828 4.350 0.347 0.000 0.306 162 T C 0.048 174.718 174.700 -0.050 0.000 1.062 162 T CA -0.437 61.602 62.100 -0.102 0.000 1.083 162 T CB 0.087 68.886 68.868 -0.114 0.000 0.984 162 T HN 0.130 nan 8.240 nan 0.000 0.542 163 V N 3.609 123.513 119.914 -0.018 0.000 2.407 163 V HA 0.319 4.648 4.120 0.347 0.000 0.291 163 V C -0.034 176.042 176.094 -0.030 0.000 1.018 163 V CA -1.114 61.171 62.300 -0.025 0.000 0.842 163 V CB 1.106 32.933 31.823 0.007 0.000 0.996 163 V HN 1.158 nan 8.190 nan 0.000 0.426 164 D N 2.851 123.224 120.400 -0.044 0.000 2.368 164 D HA -0.055 4.793 4.640 0.347 0.000 0.240 164 D C 1.056 177.361 176.300 0.009 0.000 1.169 164 D CA -0.171 53.827 54.000 -0.004 0.000 0.906 164 D CB 0.671 41.470 40.800 -0.002 0.000 1.187 164 D HN 0.485 nan 8.370 nan 0.000 0.435 165 Y N 1.529 121.802 120.300 -0.045 0.000 2.151 165 Y HA -0.264 4.494 4.550 0.346 0.000 0.284 165 Y C 2.392 178.268 175.900 -0.041 0.000 1.166 165 Y CA 2.666 60.747 58.100 -0.032 0.000 1.163 165 Y CB -0.633 37.814 38.460 -0.020 0.000 0.974 165 Y HN 0.514 nan 8.280 nan 0.000 0.511 166 A N 0.136 122.903 122.820 -0.087 0.000 1.940 166 A HA -0.177 4.352 4.320 0.347 0.000 0.219 166 A C 2.292 179.734 177.584 -0.236 0.000 1.176 166 A CA 2.124 54.061 52.037 -0.166 0.000 0.631 166 A CB -1.012 17.962 19.000 -0.043 0.000 0.814 166 A HN 0.591 nan 8.150 nan 0.000 0.446 167 I N -0.170 120.246 120.570 -0.257 0.000 2.277 167 I HA -0.221 4.157 4.170 0.347 0.000 0.243 167 I C 2.693 178.461 176.117 -0.581 0.000 1.094 167 I CA 1.204 62.251 61.300 -0.421 0.000 1.393 167 I CB -0.375 37.349 38.000 -0.461 0.000 1.078 167 I HN 0.618 nan 8.210 nan 0.000 0.417 168 C N -0.218 118.844 119.300 -0.397 0.000 2.456 168 C HA 0.038 4.707 4.460 0.347 0.000 0.279 168 C C 2.009 176.996 174.990 -0.005 0.000 1.427 168 C CA -0.096 58.829 59.018 -0.156 0.000 1.778 168 C CB -1.921 25.864 27.740 0.076 0.000 1.842 168 C HN 0.516 nan 8.230 nan 0.000 0.531 169 S N 1.490 117.049 115.700 -0.236 0.000 3.548 169 S HA 0.340 5.018 4.470 0.347 0.000 0.195 169 S C 1.053 175.585 174.600 -0.112 0.000 1.432 169 S CA 0.503 58.574 58.200 -0.214 0.000 1.087 169 S CB -0.725 62.098 63.200 -0.627 0.000 1.337 169 S HN 1.224 nan 8.310 nan 0.000 0.505 170 S N -0.032 115.707 115.700 0.065 0.000 2.544 170 S HA -0.368 4.311 4.470 0.347 0.000 0.338 170 S C 0.685 175.200 174.600 -0.142 0.000 1.323 170 S CA 2.015 60.199 58.200 -0.026 0.000 1.186 170 S CB -1.608 61.576 63.200 -0.027 0.000 0.643 170 S HN 0.790 nan 8.310 nan 0.000 0.564 171 Y N -1.082 119.161 120.300 -0.096 0.000 2.854 171 Y HA 0.500 5.257 4.550 0.346 0.000 0.174 171 Y C 1.922 177.700 175.900 -0.204 0.000 0.895 171 Y CA -0.052 57.957 58.100 -0.152 0.000 1.392 171 Y CB -0.596 37.849 38.460 -0.026 0.000 1.071 171 Y HN 0.210 nan 8.280 nan 0.000 0.446 172 W N 0.188 121.605 121.300 0.194 0.000 3.103 172 W HA 0.379 5.249 4.660 0.348 0.000 0.325 172 W C 1.163 177.729 176.519 0.079 0.000 1.170 172 W CA 0.667 58.087 57.345 0.125 0.000 1.712 172 W CB 0.065 29.611 29.460 0.143 0.000 1.068 172 W HN 0.630 nan 8.180 nan 0.000 0.592 173 G N 1.211 110.155 108.800 0.239 0.000 2.574 173 G HA2 -0.402 3.767 3.960 0.347 0.000 0.282 173 G HA3 -0.402 3.767 3.960 0.347 0.000 0.282 173 G C 0.893 175.877 174.900 0.140 0.000 1.257 173 G CA 0.709 45.894 45.100 0.140 0.000 0.956 173 G HN 0.341 nan 8.290 nan 0.000 0.560 174 S N -0.437 115.331 115.700 0.114 0.000 2.803 174 S HA 0.179 4.857 4.470 0.347 0.000 0.226 174 S C 1.722 176.402 174.600 0.135 0.000 0.962 174 S CA 1.473 59.739 58.200 0.110 0.000 0.968 174 S CB -0.011 63.237 63.200 0.080 0.000 0.786 174 S HN 0.838 nan 8.310 nan 0.000 0.527 175 T N 1.283 115.960 114.554 0.205 0.000 3.023 175 T HA 0.099 4.657 4.350 0.347 0.000 0.266 175 T C 0.644 175.446 174.700 0.169 0.000 1.093 175 T CA 0.463 62.692 62.100 0.215 0.000 1.129 175 T CB 0.004 69.138 68.868 0.444 0.000 0.899 175 T HN 0.387 nan 8.240 nan 0.000 0.491 176 V N 2.414 122.436 119.914 0.180 0.000 2.435 176 V HA 0.474 4.802 4.120 0.347 0.000 0.290 176 V C -0.855 175.377 176.094 0.229 0.000 1.030 176 V CA -0.818 61.562 62.300 0.134 0.000 0.881 176 V CB 1.298 33.175 31.823 0.091 0.000 0.983 176 V HN 0.010 nan 8.190 nan 0.000 0.445 177 K N 4.045 124.551 120.400 0.175 0.000 2.211 177 K HA 0.381 4.909 4.320 0.347 0.000 0.237 177 K C 0.656 177.280 176.600 0.040 0.000 1.002 177 K CA -0.730 55.638 56.287 0.135 0.000 0.885 177 K CB 0.995 33.499 32.500 0.006 0.000 1.136 177 K HN 0.651 nan 8.250 nan 0.000 0.448 178 N N 0.464 119.041 118.700 -0.207 0.000 2.381 178 N HA -0.138 4.810 4.740 0.347 0.000 0.182 178 N C 0.772 176.170 175.510 -0.187 0.000 1.025 178 N CA 1.241 54.048 53.050 -0.405 0.000 0.888 178 N CB 0.090 38.289 38.487 -0.480 0.000 0.965 178 N HN 0.511 nan 8.380 nan 0.000 0.438 179 S N -1.228 114.395 115.700 -0.129 0.000 2.701 179 S HA 0.207 4.885 4.470 0.347 0.000 0.220 179 S C 0.461 175.064 174.600 0.006 0.000 0.954 179 S CA -0.252 57.898 58.200 -0.085 0.000 0.936 179 S CB -0.346 62.772 63.200 -0.136 0.000 0.777 179 S HN 0.167 nan 8.310 nan 0.000 0.518 180 M N 0.900 120.501 119.600 0.001 0.000 2.662 180 M HA 0.568 5.256 4.480 0.347 0.000 0.310 180 M C -1.301 175.024 176.300 0.042 0.000 1.204 180 M CA -0.827 54.485 55.300 0.019 0.000 0.891 180 M CB 2.492 35.077 32.600 -0.025 0.000 1.732 180 M HN -0.109 nan 8.290 nan 0.000 0.467 181 V N 0.579 120.534 119.914 0.068 0.000 2.604 181 V HA 0.479 4.807 4.120 0.347 0.000 0.305 181 V C -0.874 175.304 176.094 0.139 0.000 1.043 181 V CA -0.786 61.562 62.300 0.080 0.000 0.888 181 V CB 1.800 33.648 31.823 0.042 0.000 0.995 181 V HN 0.960 nan 8.190 nan 0.000 0.429 182 C N 3.440 122.803 119.300 0.105 0.000 2.435 182 C HA 0.984 5.653 4.460 0.347 0.000 0.333 182 C C 0.446 175.523 174.990 0.145 0.000 1.202 182 C CA -0.506 58.600 59.018 0.146 0.000 1.830 182 C CB 0.823 28.641 27.740 0.130 0.000 2.326 182 C HN 1.079 nan 8.230 nan 0.000 0.507 183 A N 1.874 124.832 122.820 0.230 0.000 2.549 183 A HA 0.919 5.448 4.320 0.347 0.000 0.297 183 A C 0.034 177.705 177.584 0.146 0.000 1.061 183 A CA 0.491 52.602 52.037 0.124 0.000 0.690 183 A CB 0.922 19.914 19.000 -0.014 0.000 1.287 183 A HN 2.481 nan 8.150 nan 0.000 0.402 184 G N 0.764 109.603 108.800 0.064 0.000 2.545 184 G HA2 0.435 4.603 3.960 0.347 0.000 0.240 184 G HA3 0.435 4.603 3.960 0.347 0.000 0.240 184 G C 1.397 176.360 174.900 0.106 0.000 1.172 184 G CA 1.428 46.569 45.100 0.068 0.000 0.949 184 G HN 2.880 nan 8.290 nan 0.000 0.574 185 G N -0.414 108.450 108.800 0.106 0.000 2.141 185 G HA2 -0.023 4.145 3.960 0.347 0.000 0.242 185 G HA3 -0.023 4.145 3.960 0.347 0.000 0.242 185 G C 0.823 175.749 174.900 0.043 0.000 0.982 185 G CA 1.454 46.607 45.100 0.090 0.000 0.662 185 G HN 2.234 nan 8.290 nan 0.000 0.527 186 D N 0.075 120.502 120.400 0.044 0.000 2.355 186 D HA 0.328 5.177 4.640 0.347 0.000 0.218 186 D C 1.780 178.088 176.300 0.013 0.000 1.004 186 D CA 0.827 54.846 54.000 0.031 0.000 0.880 186 D CB -0.660 40.167 40.800 0.046 0.000 0.911 186 D HN 1.651 nan 8.370 nan 0.000 0.528 187 G N 0.964 109.768 108.800 0.008 0.000 2.149 187 G HA2 -0.335 3.833 3.960 0.347 0.000 0.235 187 G HA3 -0.335 3.833 3.960 0.347 0.000 0.235 187 G C 0.014 174.923 174.900 0.014 0.000 1.018 187 G CA -0.128 44.972 45.100 0.000 0.000 0.728 187 G HN 0.461 nan 8.290 nan 0.000 0.508 188 R N -0.144 120.387 120.500 0.053 0.000 2.474 188 R HA 0.252 4.800 4.340 0.347 0.000 0.275 188 R C 0.521 176.858 176.300 0.063 0.000 0.945 188 R CA 1.469 57.606 56.100 0.062 0.000 1.115 188 R CB 0.284 30.628 30.300 0.073 0.000 0.874 188 R HN 0.609 nan 8.270 nan 0.000 0.421 189 S N 0.174 115.914 115.700 0.066 0.000 2.586 189 S HA 0.417 5.095 4.470 0.347 0.000 0.277 189 S C -0.348 174.292 174.600 0.067 0.000 1.131 189 S CA -0.299 57.944 58.200 0.071 0.000 0.848 189 S CB 1.334 64.572 63.200 0.063 0.000 1.091 189 S HN 0.779 nan 8.310 nan 0.000 0.453 190 G N 0.871 109.705 108.800 0.057 0.000 2.699 190 G HA2 0.495 4.663 3.960 0.347 0.000 0.246 190 G HA3 0.495 4.663 3.960 0.347 0.000 0.246 190 G C 0.143 175.066 174.900 0.039 0.000 1.219 190 G CA 0.442 45.562 45.100 0.033 0.000 0.866 190 G HN 1.182 nan 8.290 nan 0.000 0.572 191 C N -1.818 117.514 119.300 0.053 0.000 3.258 191 C HA 0.497 5.165 4.460 0.347 0.000 0.376 191 C C -0.690 174.355 174.990 0.092 0.000 1.869 191 C CA -1.082 57.978 59.018 0.070 0.000 1.189 191 C CB 0.963 28.748 27.740 0.075 0.000 2.230 191 C HN 0.638 nan 8.230 nan 0.000 0.432 192 Q N 0.780 120.642 119.800 0.104 0.000 2.311 192 Q HA 0.447 4.995 4.340 0.347 0.000 0.272 192 Q C 1.073 177.172 176.000 0.165 0.000 1.012 192 Q CA 1.782 57.663 55.803 0.129 0.000 0.891 192 Q CB -0.086 28.721 28.738 0.116 0.000 1.201 192 Q HN 1.521 nan 8.270 nan 0.000 0.391 193 G N 2.390 111.309 108.800 0.198 0.000 2.213 193 G HA2 -0.236 3.932 3.960 0.347 0.000 0.236 193 G HA3 -0.236 3.932 3.960 0.347 0.000 0.236 193 G C 0.454 175.558 174.900 0.340 0.000 0.991 193 G CA 0.180 45.454 45.100 0.290 0.000 0.629 193 G HN 0.617 nan 8.290 nan 0.000 0.517 194 D N 0.814 121.344 120.400 0.218 0.000 2.366 194 D HA 0.209 5.057 4.640 0.347 0.000 0.205 194 D C 1.350 177.729 176.300 0.131 0.000 1.022 194 D CA 0.639 54.748 54.000 0.180 0.000 0.868 194 D CB 0.145 41.012 40.800 0.112 0.000 0.953 194 D HN 0.342 nan 8.370 nan 0.000 0.514 195 S N -0.335 115.438 115.700 0.122 0.000 2.573 195 S HA 0.271 4.949 4.470 0.347 0.000 0.297 195 S C 1.561 176.161 174.600 -0.000 0.000 1.280 195 S CA 0.953 59.202 58.200 0.082 0.000 1.061 195 S CB 0.808 64.113 63.200 0.174 0.000 0.812 195 S HN 0.490 nan 8.310 nan 0.000 0.500 196 G N 2.106 110.884 108.800 -0.037 0.000 2.241 196 G HA2 -0.178 3.990 3.960 0.347 0.000 0.244 196 G HA3 -0.178 3.990 3.960 0.347 0.000 0.244 196 G C 0.395 175.300 174.900 0.009 0.000 0.998 196 G CA -0.046 45.018 45.100 -0.060 0.000 0.621 196 G HN 1.126 nan 8.290 nan 0.000 0.519 197 G N 0.798 109.629 108.800 0.052 0.000 2.580 197 G HA2 0.674 4.843 3.960 0.347 0.000 0.278 197 G HA3 0.674 4.843 3.960 0.347 0.000 0.278 197 G C -2.121 172.788 174.900 0.016 0.000 1.212 197 G CA -0.447 44.687 45.100 0.056 0.000 0.939 197 G HN 0.342 nan 8.290 nan 0.000 0.513 198 P HA 0.292 nan 4.420 nan 0.000 0.281 198 P C -1.070 176.019 177.300 -0.350 0.000 1.249 198 P CA -0.562 62.365 63.100 -0.288 0.000 0.810 198 P CB 2.020 33.366 31.700 -0.590 0.000 1.008 199 L N 3.839 124.829 121.223 -0.389 0.000 2.298 199 L HA 0.372 4.920 4.340 0.347 0.000 0.284 199 L C -0.324 176.336 176.870 -0.351 0.000 1.013 199 L CA -0.365 54.188 54.840 -0.478 0.000 0.824 199 L CB 0.150 41.683 42.059 -0.877 0.000 1.221 199 L HN 0.352 nan 8.230 nan 0.000 0.418 200 H N 4.485 123.471 119.070 -0.140 0.000 2.488 200 H HA 0.424 5.184 4.556 0.340 0.000 0.322 200 H C -0.865 174.598 175.328 0.225 0.000 1.078 200 H CA -0.561 55.526 56.048 0.065 0.000 1.260 200 H CB 1.284 31.025 29.762 -0.036 0.000 1.425 200 H HN 0.592 nan 8.280 nan 0.000 0.471 201 c N 3.874 122.704 118.600 0.382 0.000 2.563 201 c HA 0.222 5.000 4.570 0.347 0.000 0.314 201 c C 0.187 174.361 174.090 0.140 0.000 1.199 201 c CA -0.912 55.515 56.329 0.164 0.000 1.564 201 c CB 1.422 43.783 42.510 -0.248 0.000 2.173 201 c HN 0.635 nan 8.230 nan 0.000 0.485 202 L N 4.132 125.326 121.223 -0.048 0.000 2.283 202 L HA 0.690 5.238 4.340 0.347 0.000 0.287 202 L C -0.608 176.156 176.870 -0.176 0.000 1.073 202 L CA 0.505 55.124 54.840 -0.369 0.000 0.822 202 L CB 0.460 42.248 42.059 -0.452 0.000 1.186 202 L HN 0.551 nan 8.230 nan 0.000 0.436 203 V N 5.446 125.289 119.914 -0.118 0.000 2.525 203 V HA 0.413 4.742 4.120 0.347 0.000 0.299 203 V C -0.039 176.032 176.094 -0.038 0.000 1.034 203 V CA -0.934 61.333 62.300 -0.056 0.000 0.863 203 V CB 1.552 33.380 31.823 0.008 0.000 0.999 203 V HN 0.789 nan 8.190 nan 0.000 0.423 204 N N 3.795 122.472 118.700 -0.038 0.000 2.727 204 N HA -0.218 4.731 4.740 0.347 0.000 0.249 204 N C 1.200 176.688 175.510 -0.038 0.000 1.048 204 N CA 1.709 54.743 53.050 -0.027 0.000 0.714 204 N CB -0.955 37.527 38.487 -0.007 0.000 0.959 204 N HN 1.607 nan 8.380 nan 0.000 0.544 205 G N -1.954 106.804 108.800 -0.070 0.000 2.205 205 G HA2 -0.317 3.851 3.960 0.347 0.000 0.261 205 G HA3 -0.317 3.851 3.960 0.347 0.000 0.261 205 G C -0.166 174.676 174.900 -0.098 0.000 0.980 205 G CA 0.626 45.679 45.100 -0.078 0.000 0.632 205 G HN 0.455 nan 8.290 nan 0.000 0.533 206 Q N -0.725 119.020 119.800 -0.092 0.000 2.345 206 Q HA 0.592 5.141 4.340 0.347 0.000 0.268 206 Q C -0.863 175.079 176.000 -0.097 0.000 1.054 206 Q CA -0.825 54.948 55.803 -0.050 0.000 0.835 206 Q CB 1.485 30.240 28.738 0.029 0.000 1.339 206 Q HN 0.282 nan 8.270 nan 0.000 0.447 207 Y N 0.286 120.667 120.300 0.135 0.000 2.319 207 Y HA 0.465 5.227 4.550 0.353 0.000 0.328 207 Y C 0.383 176.418 175.900 0.226 0.000 1.133 207 Y CA -0.009 58.223 58.100 0.221 0.000 1.265 207 Y CB 1.215 39.855 38.460 0.300 0.000 1.218 207 Y HN 0.609 nan 8.280 nan 0.000 0.508 208 A N 2.004 125.078 122.820 0.424 0.000 2.479 208 A HA 0.756 5.284 4.320 0.347 0.000 0.296 208 A C -1.517 176.273 177.584 0.343 0.000 1.121 208 A CA -0.824 51.406 52.037 0.321 0.000 0.743 208 A CB 1.071 20.199 19.000 0.214 0.000 1.323 208 A HN 0.439 nan 8.150 nan 0.000 0.415 209 V N 2.795 122.800 119.914 0.153 0.000 2.339 209 V HA 0.194 4.522 4.120 0.347 0.000 0.261 209 V C 0.723 176.792 176.094 -0.041 0.000 1.058 209 V CA -0.015 62.300 62.300 0.025 0.000 0.897 209 V CB -0.258 31.541 31.823 -0.040 0.000 1.052 209 V HN 0.991 nan 8.190 nan 0.000 0.480 210 H N 3.143 122.169 119.070 -0.074 0.000 2.562 210 H HA 0.274 5.037 4.556 0.345 0.000 0.267 210 H C 1.061 176.333 175.328 -0.092 0.000 0.959 210 H CA 0.707 56.713 56.048 -0.070 0.000 1.204 210 H CB 1.431 31.143 29.762 -0.082 0.000 1.430 210 H HN 0.686 nan 8.280 nan 0.000 0.545 211 G N 0.506 109.277 108.800 -0.048 0.000 2.667 211 G HA2 0.437 4.605 3.960 0.347 0.000 0.298 211 G HA3 0.437 4.605 3.960 0.347 0.000 0.298 211 G C -1.368 173.563 174.900 0.051 0.000 1.377 211 G CA -0.350 44.735 45.100 -0.025 0.000 0.964 211 G HN -0.024 nan 8.290 nan 0.000 0.493 212 V N 1.489 121.483 119.914 0.133 0.000 2.357 212 V HA 0.357 4.685 4.120 0.347 0.000 0.284 212 V C 0.498 176.692 176.094 0.166 0.000 1.018 212 V CA -0.619 61.739 62.300 0.097 0.000 0.841 212 V CB 1.370 33.184 31.823 -0.014 0.000 0.991 212 V HN 0.819 nan 8.190 nan 0.000 0.437 213 T N 3.618 118.275 114.554 0.172 0.000 2.867 213 T HA 0.094 4.653 4.350 0.347 0.000 0.297 213 T C 0.996 175.628 174.700 -0.113 0.000 0.989 213 T CA 0.746 62.774 62.100 -0.120 0.000 1.159 213 T CB 1.079 69.900 68.868 -0.079 0.000 0.928 213 T HN 0.835 nan 8.240 nan 0.000 0.538 214 S N 2.263 117.821 115.700 -0.237 0.000 3.148 214 S HA 0.460 5.138 4.470 0.347 0.000 0.246 214 S C -0.197 174.442 174.600 0.065 0.000 1.041 214 S CA -0.425 57.779 58.200 0.007 0.000 0.813 214 S CB 0.227 63.421 63.200 -0.010 0.000 0.813 214 S HN 0.685 nan 8.310 nan 0.000 0.546 215 F N 0.211 120.015 119.950 -0.242 0.000 2.686 215 F HA 0.737 5.470 4.527 0.344 0.000 0.311 215 F C -0.050 175.648 175.800 -0.170 0.000 1.128 215 F CA -0.554 57.320 58.000 -0.210 0.000 0.946 215 F CB 1.274 40.145 39.000 -0.216 0.000 1.336 215 F HN 0.052 nan 8.300 nan 0.000 0.457 216 V N -0.419 119.626 119.914 0.217 0.000 5.243 216 V HA 0.545 4.873 4.120 0.347 0.000 0.129 216 V C 1.154 177.566 176.094 0.531 0.000 0.924 216 V CA -0.121 62.356 62.300 0.296 0.000 1.377 216 V CB 0.142 32.056 31.823 0.151 0.000 2.235 216 V HN 0.824 nan 8.190 nan 0.000 0.454 217 R N -0.165 120.429 120.500 0.157 0.000 2.195 217 R HA 0.465 5.013 4.340 0.347 0.000 0.197 217 R C 2.180 178.509 176.300 0.049 0.000 0.990 217 R CA 0.730 56.879 56.100 0.082 0.000 1.048 217 R CB -0.083 30.251 30.300 0.057 0.000 0.997 217 R HN 0.475 nan 8.270 nan 0.000 0.502 218 L N -0.081 121.159 121.223 0.029 0.000 2.240 218 L HA 0.141 4.689 4.340 0.347 0.000 0.211 218 L C 0.998 177.876 176.870 0.014 0.000 1.106 218 L CA 0.560 55.404 54.840 0.006 0.000 0.793 218 L CB 0.045 42.090 42.059 -0.025 0.000 0.927 218 L HN 0.257 nan 8.230 nan 0.000 0.446 219 G N -2.981 105.836 108.800 0.029 0.000 2.325 219 G HA2 0.060 4.229 3.960 0.347 0.000 0.297 219 G HA3 0.060 4.229 3.960 0.347 0.000 0.297 219 G C -0.631 174.301 174.900 0.053 0.000 1.448 219 G CA -0.600 44.522 45.100 0.035 0.000 0.838 219 G HN -0.195 nan 8.290 nan 0.000 0.579 220 C N 0.124 119.457 119.300 0.054 0.000 2.511 220 C HA 0.463 5.132 4.460 0.347 0.000 0.300 220 C C 0.720 175.744 174.990 0.056 0.000 1.436 220 C CA 0.431 59.486 59.018 0.063 0.000 1.628 220 C CB -2.539 25.236 27.740 0.058 0.000 1.599 220 C HN 0.950 nan 8.230 nan 0.000 0.599 221 V N -0.850 119.059 119.914 -0.009 0.000 2.287 221 V HA -0.016 4.312 4.120 0.347 0.000 0.281 221 V C -0.046 175.998 176.094 -0.084 0.000 1.767 221 V CA -0.597 61.672 62.300 -0.053 0.000 0.736 221 V CB -0.387 31.388 31.823 -0.080 0.000 1.269 221 V HN 0.286 nan 8.190 nan 0.000 0.425 222 T N 5.957 120.452 114.554 -0.098 0.000 2.928 222 T HA 0.347 4.905 4.350 0.347 0.000 0.305 222 T C 0.969 175.524 174.700 -0.242 0.000 1.035 222 T CA 0.719 62.742 62.100 -0.129 0.000 1.145 222 T CB 0.165 68.967 68.868 -0.110 0.000 0.963 222 T HN 0.849 nan 8.240 nan 0.000 0.545 223 R N 0.404 120.721 120.500 -0.305 0.000 3.875 223 R HA -0.134 4.414 4.340 0.347 0.000 0.321 223 R C -0.410 175.599 176.300 -0.485 0.000 1.196 223 R CA 0.697 56.425 56.100 -0.621 0.000 0.868 223 R CB -0.872 28.862 30.300 -0.943 0.000 1.333 223 R HN 0.408 nan 8.270 nan 0.000 0.522 224 K N 0.429 120.656 120.400 -0.288 0.000 2.762 224 K HA 0.263 4.791 4.320 0.347 0.000 0.180 224 K C -2.478 174.219 176.600 0.162 0.000 1.067 224 K CA -1.726 54.352 56.287 -0.349 0.000 0.973 224 K CB 1.524 33.737 32.500 -0.478 0.000 1.290 224 K HN 0.014 nan 8.250 nan 0.000 0.604 225 P HA -0.004 nan 4.420 nan 0.000 0.269 225 P C -0.112 177.400 177.300 0.354 0.000 1.215 225 P CA 0.028 63.334 63.100 0.343 0.000 0.780 225 P CB 0.360 32.266 31.700 0.342 0.000 0.898 226 T N 1.109 115.755 114.554 0.153 0.000 2.946 226 T HA 0.155 4.713 4.350 0.347 0.000 0.311 226 T C 0.328 174.834 174.700 -0.323 0.000 1.063 226 T CA 0.020 62.053 62.100 -0.112 0.000 1.139 226 T CB -0.043 68.725 68.868 -0.168 0.000 0.994 226 T HN 0.100 nan 8.240 nan 0.000 0.547 227 V N 4.179 123.630 119.914 -0.772 0.000 2.435 227 V HA 0.552 4.880 4.120 0.347 0.000 0.290 227 V C -0.499 175.042 176.094 -0.921 0.000 1.030 227 V CA -0.769 60.992 62.300 -0.898 0.000 0.881 227 V CB 0.766 31.573 31.823 -1.694 0.000 0.983 227 V HN 0.732 nan 8.190 nan 0.000 0.445 228 F N 0.760 120.520 119.950 -0.317 0.000 2.522 228 F HA 0.481 5.208 4.527 0.334 0.000 0.324 228 F C 0.879 176.594 175.800 -0.142 0.000 1.077 228 F CA -0.808 57.080 58.000 -0.187 0.000 0.944 228 F CB 1.752 40.679 39.000 -0.120 0.000 1.175 228 F HN 0.333 nan 8.300 nan 0.000 0.468 229 T N 2.019 116.604 114.554 0.051 0.000 2.867 229 T HA 0.052 4.610 4.350 0.347 0.000 0.297 229 T C 0.237 174.994 174.700 0.095 0.000 0.989 229 T CA -0.210 61.907 62.100 0.028 0.000 1.159 229 T CB 0.109 68.915 68.868 -0.104 0.000 0.928 229 T HN 0.460 nan 8.240 nan 0.000 0.538 230 R N 3.644 124.226 120.500 0.137 0.000 2.291 230 R HA 0.203 4.751 4.340 0.347 0.000 0.333 230 R C 0.985 177.402 176.300 0.196 0.000 1.082 230 R CA -0.295 55.884 56.100 0.133 0.000 0.948 230 R CB -0.016 30.335 30.300 0.085 0.000 1.009 230 R HN 0.523 nan 8.270 nan 0.000 0.460 231 V N 3.112 123.098 119.914 0.120 0.000 2.392 231 V HA -0.272 4.056 4.120 0.347 0.000 0.249 231 V C 2.156 178.325 176.094 0.125 0.000 1.059 231 V CA 2.292 64.667 62.300 0.125 0.000 1.051 231 V CB -0.388 31.445 31.823 0.016 0.000 0.658 231 V HN 0.949 nan 8.190 nan 0.000 0.455 232 S N 0.820 116.542 115.700 0.037 0.000 2.500 232 S HA -0.028 4.650 4.470 0.347 0.000 0.239 232 S C 1.802 176.400 174.600 -0.003 0.000 0.989 232 S CA 1.042 59.243 58.200 0.001 0.000 0.951 232 S CB -0.325 62.859 63.200 -0.026 0.000 0.759 232 S HN 0.578 nan 8.310 nan 0.000 0.523 233 A N -0.251 122.561 122.820 -0.013 0.000 2.208 233 A HA 0.347 4.875 4.320 0.347 0.000 0.209 233 A C 1.060 178.391 177.584 -0.421 0.000 1.161 233 A CA 0.214 52.113 52.037 -0.230 0.000 0.782 233 A CB -0.419 18.370 19.000 -0.352 0.000 0.816 233 A HN 0.656 nan 8.150 nan 0.000 0.477 234 Y N -1.297 119.036 120.300 0.056 0.000 2.641 234 Y HA 0.256 5.019 4.550 0.355 0.000 0.248 234 Y C 1.529 177.537 175.900 0.180 0.000 1.170 234 Y CA -0.800 57.390 58.100 0.149 0.000 1.201 234 Y CB 0.416 38.964 38.460 0.147 0.000 1.232 234 Y HN 0.121 nan 8.280 nan 0.000 0.537 235 I N 0.153 120.830 120.570 0.178 0.000 2.208 235 I HA -0.318 4.061 4.170 0.347 0.000 0.245 235 I C 2.530 178.699 176.117 0.087 0.000 1.097 235 I CA 2.014 63.377 61.300 0.105 0.000 1.363 235 I CB -1.301 36.722 38.000 0.038 0.000 1.051 235 I HN 0.317 nan 8.210 nan 0.000 0.413 236 S N -0.028 115.732 115.700 0.099 0.000 2.368 236 S HA -0.250 4.428 4.470 0.347 0.000 0.224 236 S C 1.970 176.628 174.600 0.096 0.000 1.029 236 S CA 0.860 59.103 58.200 0.071 0.000 0.988 236 S CB -1.075 62.164 63.200 0.065 0.000 0.838 236 S HN 0.564 nan 8.310 nan 0.000 0.462 237 W N 2.259 123.576 121.300 0.029 0.000 2.333 237 W HA -0.016 4.847 4.660 0.338 0.000 0.316 237 W C 1.875 178.374 176.519 -0.034 0.000 1.215 237 W CA 1.571 58.934 57.345 0.029 0.000 1.278 237 W CB -0.623 28.943 29.460 0.177 0.000 1.154 237 W HN 0.281 nan 8.180 nan 0.000 0.486 238 I N 1.122 121.687 120.570 -0.008 0.000 2.151 238 I HA -0.432 3.946 4.170 0.347 0.000 0.243 238 I C 2.193 178.058 176.117 -0.420 0.000 1.080 238 I CA 1.849 62.951 61.300 -0.329 0.000 1.339 238 I CB -0.891 37.078 38.000 -0.052 0.000 1.039 238 I HN 0.077 nan 8.210 nan 0.000 0.409 239 N N 0.951 119.505 118.700 -0.243 0.000 2.166 239 N HA -0.160 4.788 4.740 0.347 0.000 0.186 239 N C 1.576 176.919 175.510 -0.278 0.000 1.019 239 N CA 1.193 54.103 53.050 -0.234 0.000 0.856 239 N CB -0.631 37.780 38.487 -0.126 0.000 0.993 239 N HN 0.359 nan 8.380 nan 0.000 0.426 240 N N 0.561 119.094 118.700 -0.278 0.000 2.120 240 N HA -0.078 4.870 4.740 0.347 0.000 0.188 240 N C 1.870 177.157 175.510 -0.371 0.000 1.024 240 N CA 0.557 53.447 53.050 -0.266 0.000 0.852 240 N CB -0.547 37.810 38.487 -0.216 0.000 1.003 240 N HN 0.036 nan 8.380 nan 0.000 0.424 241 V N 1.606 121.157 119.914 -0.605 0.000 2.295 241 V HA -0.172 4.157 4.120 0.347 0.000 0.246 241 V C 2.263 178.008 176.094 -0.583 0.000 1.049 241 V CA 1.265 63.175 62.300 -0.651 0.000 1.024 241 V CB -0.389 30.836 31.823 -0.997 0.000 0.648 241 V HN 0.223 nan 8.190 nan 0.000 0.447 242 I N 0.277 120.407 120.570 -0.734 0.000 2.315 242 I HA -0.206 4.172 4.170 0.347 0.000 0.248 242 I C 2.596 178.550 176.117 -0.271 0.000 1.117 242 I CA 1.392 62.243 61.300 -0.748 0.000 1.404 242 I CB -0.499 37.013 38.000 -0.813 0.000 1.071 242 I HN 0.283 nan 8.210 nan 0.000 0.419 243 A N -0.380 122.302 122.820 -0.229 0.000 1.969 243 A HA -0.153 4.375 4.320 0.347 0.000 0.218 243 A C 2.416 179.957 177.584 -0.071 0.000 1.169 243 A CA 1.906 53.874 52.037 -0.116 0.000 0.635 243 A CB -0.495 18.436 19.000 -0.115 0.000 0.810 243 A HN 0.362 nan 8.150 nan 0.000 0.445 244 S N -0.101 115.542 115.700 -0.095 0.000 2.496 244 S HA 0.060 4.739 4.470 0.347 0.000 0.224 244 S C 0.784 175.390 174.600 0.011 0.000 0.996 244 S CA 0.026 58.197 58.200 -0.048 0.000 0.927 244 S CB -0.134 63.022 63.200 -0.074 0.000 0.774 244 S HN 0.619 nan 8.310 nan 0.000 0.524 245 N N 0.000 118.737 118.700 0.062 0.000 1.763 245 N HA 0.000 4.948 4.740 0.347 0.000 0.220 245 N CA 0.000 53.160 53.050 0.184 0.000 0.885 245 N CB 0.000 38.706 38.487 0.365 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667