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 2xlg_1_A DATA FIRST_RESID 35 DATA SEQUENCE IHTFDDIPMP KLADPLLIYT PANEIFDIAS cSAKDIGFAI AHAQIPPGGG DATA SEQUENCE PMPHIHYFIN EWFWTPEGGI ELFHSTKQYP NMDELPVVGG AGRGDLYSIQ DATA SEQUENCE SEPKQLIYSP NHYMHGFVNP TDKTLPIVFV WMRNEVAPDF PYHDGGMREY DATA SEQUENCE FQAVGPRITD LNNLPELTXX XXXAFASEAP KYGINQSSYF MEYVNTISDK DATA SEQUENCE LPAQIAKLKN DKDLERMVEV IEAFNRGDKS VTcS 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 35 I HA 0.000 nan 4.170 nan 0.000 0.288 35 I C 0.000 176.213 176.117 0.161 0.000 1.063 35 I CA 0.000 61.358 61.300 0.097 0.000 1.566 35 I CB 0.000 38.042 38.000 0.070 0.000 1.214 36 H N 3.328 122.443 119.070 0.075 0.000 2.562 36 H HA 0.743 5.079 4.556 -0.367 0.000 0.314 36 H C -0.448 174.977 175.328 0.162 0.000 1.079 36 H CA 0.839 56.954 56.048 0.111 0.000 1.349 36 H CB 1.131 30.962 29.762 0.115 0.000 1.432 36 H HN 0.840 nan 8.280 nan 0.000 0.479 37 T N 1.526 115.960 114.554 -0.199 0.000 2.942 37 T HA 0.550 4.681 4.350 -0.366 0.000 0.289 37 T C -0.946 173.726 174.700 -0.046 0.000 1.044 37 T CA -0.867 61.215 62.100 -0.030 0.000 1.023 37 T CB 1.510 70.404 68.868 0.044 0.000 1.123 37 T HN 0.361 nan 8.240 nan 0.000 0.512 38 F N 0.184 120.153 119.950 0.031 0.000 2.591 38 F HA 0.440 4.748 4.527 -0.365 0.000 0.309 38 F C 0.622 176.462 175.800 0.065 0.000 1.098 38 F CA -1.064 56.895 58.000 -0.067 0.000 0.937 38 F CB 2.442 41.300 39.000 -0.236 0.000 1.250 38 F HN 0.797 nan 8.300 nan 0.000 0.447 39 D N 1.528 121.702 120.400 -0.376 0.000 2.123 39 D HA -0.025 4.395 4.640 -0.366 0.000 0.200 39 D C -0.565 175.759 176.300 0.039 0.000 0.976 39 D CA 1.568 55.498 54.000 -0.116 0.000 0.831 39 D CB 0.272 40.934 40.800 -0.230 0.000 0.974 39 D HN 0.554 nan 8.370 nan 0.000 0.469 40 D N -1.629 118.622 120.400 -0.249 0.000 2.787 40 D HA 0.265 4.686 4.640 -0.366 0.000 0.215 40 D C -1.614 174.398 176.300 -0.479 0.000 1.246 40 D CA -0.472 53.343 54.000 -0.308 0.000 0.798 40 D CB 1.092 41.859 40.800 -0.054 0.000 1.649 40 D HN -0.050 nan 8.370 nan 0.000 0.507 41 I N 4.266 124.374 120.570 -0.769 0.000 2.420 41 I HA 0.384 4.334 4.170 -0.366 0.000 0.282 41 I C -2.137 173.992 176.117 0.021 0.000 1.019 41 I CA -1.800 59.278 61.300 -0.369 0.000 1.130 41 I CB 1.658 39.365 38.000 -0.488 0.000 1.262 41 I HN 0.153 nan 8.210 nan 0.000 0.454 42 P HA 0.239 nan 4.420 nan 0.000 0.276 42 P C -0.772 176.559 177.300 0.052 0.000 1.252 42 P CA -0.631 62.526 63.100 0.095 0.000 0.802 42 P CB 1.039 32.765 31.700 0.042 0.000 1.035 43 M N 2.201 121.704 119.600 -0.161 0.000 2.209 43 M HA 0.461 4.721 4.480 -0.366 0.000 0.355 43 M C -2.557 173.684 176.300 -0.097 0.000 1.171 43 M CA -2.809 52.287 55.300 -0.339 0.000 1.069 43 M CB 0.799 32.963 32.600 -0.726 0.000 1.622 43 M HN 0.051 nan 8.290 nan 0.000 0.459 44 P HA 0.099 nan 4.420 nan 0.000 0.267 44 P C -1.363 175.986 177.300 0.082 0.000 1.209 44 P CA -0.119 63.011 63.100 0.051 0.000 0.763 44 P CB 0.183 31.769 31.700 -0.190 0.000 0.816 45 K N 3.554 124.091 120.400 0.229 0.000 2.250 45 K HA 0.237 4.337 4.320 -0.366 0.000 0.280 45 K C 1.142 177.878 176.600 0.227 0.000 1.098 45 K CA -0.281 56.093 56.287 0.145 0.000 0.916 45 K CB -0.336 32.210 32.500 0.077 0.000 1.209 45 K HN 0.479 nan 8.250 nan 0.000 0.461 46 L N 1.194 122.496 121.223 0.132 0.000 2.558 46 L HA 0.105 4.225 4.340 -0.366 0.000 0.225 46 L C 1.950 178.875 176.870 0.091 0.000 1.128 46 L CA 0.789 55.710 54.840 0.135 0.000 0.868 46 L CB -0.580 41.502 42.059 0.038 0.000 1.006 46 L HN 0.886 nan 8.230 nan 0.000 0.454 47 A N 0.253 123.108 122.820 0.058 0.000 2.066 47 A HA -0.402 3.698 4.320 -0.366 0.000 0.231 47 A C 0.860 178.457 177.584 0.023 0.000 0.465 47 A CA 1.832 53.888 52.037 0.031 0.000 1.110 47 A CB -2.077 16.941 19.000 0.030 0.000 1.434 47 A HN 0.482 nan 8.150 nan 0.000 0.706 48 D N 1.410 121.827 120.400 0.027 0.000 2.485 48 D HA 0.599 5.019 4.640 -0.366 0.000 0.256 48 D C -2.459 173.848 176.300 0.012 0.000 1.141 48 D CA -0.707 53.303 54.000 0.018 0.000 0.942 48 D CB 0.299 41.111 40.800 0.019 0.000 1.003 48 D HN 0.495 nan 8.370 nan 0.000 0.507 49 P HA 0.279 nan 4.420 nan 0.000 0.275 49 P C -0.240 177.059 177.300 -0.002 0.000 1.228 49 P CA -0.713 62.384 63.100 -0.005 0.000 0.786 49 P CB 1.278 32.972 31.700 -0.009 0.000 0.927 50 L N 4.426 125.643 121.223 -0.011 0.000 2.302 50 L HA 0.276 4.396 4.340 -0.366 0.000 0.285 50 L C -1.047 175.829 176.870 0.011 0.000 1.090 50 L CA 0.138 54.979 54.840 0.001 0.000 0.866 50 L CB -0.962 41.090 42.059 -0.011 0.000 1.244 50 L HN 0.207 nan 8.230 nan 0.000 0.435 51 L N 5.999 127.240 121.223 0.031 0.000 2.272 51 L HA 0.484 4.605 4.340 -0.366 0.000 0.289 51 L C -0.404 176.528 176.870 0.103 0.000 1.032 51 L CA -0.417 54.456 54.840 0.054 0.000 0.810 51 L CB 1.327 43.405 42.059 0.031 0.000 1.205 51 L HN 0.402 nan 8.230 nan 0.000 0.422 52 I N 3.291 123.963 120.570 0.170 0.000 2.441 52 I HA 0.291 4.241 4.170 -0.366 0.000 0.295 52 I C -0.646 175.673 176.117 0.336 0.000 0.994 52 I CA -0.600 60.853 61.300 0.256 0.000 1.144 52 I CB 1.800 39.989 38.000 0.314 0.000 1.314 52 I HN 0.413 nan 8.210 nan 0.000 0.445 53 Y N 5.229 125.614 120.300 0.142 0.000 2.377 53 Y HA 0.517 4.851 4.550 -0.361 0.000 0.339 53 Y C 0.343 176.330 175.900 0.144 0.000 1.011 53 Y CA -0.874 57.284 58.100 0.098 0.000 1.093 53 Y CB 1.520 40.010 38.460 0.051 0.000 1.201 53 Y HN 0.703 nan 8.280 nan 0.000 0.455 54 T N 2.761 117.195 114.554 -0.199 0.000 2.950 54 T HA 0.439 4.570 4.350 -0.366 0.000 0.288 54 T C -2.328 172.140 174.700 -0.387 0.000 1.035 54 T CA -2.417 59.597 62.100 -0.144 0.000 1.028 54 T CB 1.989 70.899 68.868 0.071 0.000 1.109 54 T HN 0.363 nan 8.240 nan 0.000 0.514 55 P HA 0.080 nan 4.420 nan 0.000 0.222 55 P C 1.138 178.324 177.300 -0.190 0.000 1.147 55 P CA 0.779 63.765 63.100 -0.190 0.000 0.790 55 P CB -0.232 31.410 31.700 -0.096 0.000 0.780 56 A N -0.582 122.131 122.820 -0.179 0.000 2.252 56 A HA 0.010 4.111 4.320 -0.366 0.000 0.207 56 A C 0.501 177.990 177.584 -0.157 0.000 1.194 56 A CA 0.350 52.302 52.037 -0.141 0.000 0.809 56 A CB -1.564 17.364 19.000 -0.120 0.000 0.814 56 A HN 0.207 nan 8.150 nan 0.000 0.482 57 N N -0.534 117.980 118.700 -0.310 0.000 2.741 57 N HA -0.182 4.338 4.740 -0.366 0.000 0.250 57 N C -0.565 174.900 175.510 -0.074 0.000 1.115 57 N CA 1.138 54.007 53.050 -0.302 0.000 0.724 57 N CB -1.444 37.028 38.487 -0.024 0.000 1.090 57 N HN 0.790 nan 8.380 nan 0.000 0.558 58 E N 0.301 120.404 120.200 -0.162 0.000 2.319 58 E HA 0.516 4.647 4.350 -0.366 0.000 0.268 58 E C 0.074 176.536 176.600 -0.231 0.000 1.050 58 E CA -0.332 55.929 56.400 -0.231 0.000 0.878 58 E CB 1.375 30.835 29.700 -0.400 0.000 1.066 58 E HN 0.202 nan 8.360 nan 0.000 0.406 59 I N 2.743 123.115 120.570 -0.331 0.000 2.410 59 I HA 0.255 4.205 4.170 -0.366 0.000 0.286 59 I C -1.123 174.752 176.117 -0.403 0.000 1.009 59 I CA -0.618 60.560 61.300 -0.203 0.000 1.111 59 I CB 0.669 38.646 38.000 -0.038 0.000 1.262 59 I HN 0.338 nan 8.210 nan 0.000 0.443 60 F N 3.985 123.965 119.950 0.050 0.000 2.388 60 F HA 0.294 4.597 4.527 -0.372 0.000 0.358 60 F C 0.341 176.083 175.800 -0.096 0.000 1.122 60 F CA -0.847 57.107 58.000 -0.075 0.000 1.056 60 F CB 0.832 39.689 39.000 -0.238 0.000 1.155 60 F HN 0.336 nan 8.300 nan 0.000 0.461 61 D N 4.940 125.371 120.400 0.052 0.000 2.396 61 D HA 0.420 4.840 4.640 -0.366 0.000 0.225 61 D C -0.583 175.678 176.300 -0.065 0.000 1.121 61 D CA 0.008 54.007 54.000 -0.002 0.000 0.853 61 D CB 0.485 41.286 40.800 0.001 0.000 1.043 61 D HN 0.386 nan 8.370 nan 0.000 0.500 62 I N 2.217 122.730 120.570 -0.096 0.000 2.474 62 I HA 0.654 4.604 4.170 -0.366 0.000 0.294 62 I C -0.116 175.916 176.117 -0.141 0.000 1.005 62 I CA -0.897 60.303 61.300 -0.165 0.000 1.113 62 I CB 1.997 39.870 38.000 -0.211 0.000 1.289 62 I HN 0.366 nan 8.210 nan 0.000 0.436 63 A N 3.785 126.506 122.820 -0.165 0.000 2.475 63 A HA 0.777 4.878 4.320 -0.366 0.000 0.301 63 A C -0.935 176.520 177.584 -0.214 0.000 1.059 63 A CA -0.561 51.364 52.037 -0.185 0.000 0.710 63 A CB 2.041 20.916 19.000 -0.208 0.000 1.288 63 A HN 0.559 nan 8.150 nan 0.000 0.408 64 S N 0.005 115.560 115.700 -0.243 0.000 2.473 64 S HA 0.689 4.940 4.470 -0.366 0.000 0.307 64 S C -0.636 173.710 174.600 -0.423 0.000 1.094 64 S CA -0.396 57.646 58.200 -0.263 0.000 1.070 64 S CB 0.352 63.471 63.200 -0.135 0.000 1.019 64 S HN 1.024 nan 8.310 nan 0.000 0.480 65 c N 2.681 120.880 118.600 -0.668 0.000 2.889 65 c HA 0.970 5.320 4.570 -0.366 0.000 0.307 65 c C -0.349 173.392 174.090 -0.581 0.000 1.251 65 c CA -0.740 55.144 56.329 -0.742 0.000 1.593 65 c CB 1.395 43.283 42.510 -1.037 0.000 2.104 65 c HN 0.994 nan 8.230 nan 0.000 0.476 66 S N 0.521 116.044 115.700 -0.294 0.000 2.541 66 S HA 0.928 5.178 4.470 -0.366 0.000 0.271 66 S C -0.955 173.644 174.600 -0.001 0.000 1.133 66 S CA -0.216 57.925 58.200 -0.097 0.000 0.876 66 S CB 1.687 64.851 63.200 -0.061 0.000 1.105 66 S HN 1.690 nan 8.310 nan 0.000 0.470 67 A N 1.671 124.534 122.820 0.071 0.000 2.530 67 A HA 0.795 4.895 4.320 -0.366 0.000 0.288 67 A C 0.925 178.548 177.584 0.065 0.000 1.172 67 A CA -0.315 51.769 52.037 0.078 0.000 0.733 67 A CB 0.814 19.884 19.000 0.116 0.000 1.320 67 A HN 1.723 nan 8.150 nan 0.000 0.419 68 K N 0.044 120.476 120.400 0.053 0.000 2.089 68 K HA -0.192 3.908 4.320 -0.366 0.000 0.210 68 K C 0.652 177.284 176.600 0.053 0.000 1.048 68 K CA 2.356 58.668 56.287 0.042 0.000 0.926 68 K CB -0.967 31.554 32.500 0.035 0.000 0.714 68 K HN 0.878 nan 8.250 nan 0.000 0.448 69 D N -0.581 119.860 120.400 0.068 0.000 2.369 69 D HA 0.268 4.688 4.640 -0.366 0.000 0.211 69 D C 0.632 176.994 176.300 0.103 0.000 1.077 69 D CA -0.206 53.838 54.000 0.074 0.000 0.842 69 D CB 0.088 40.925 40.800 0.062 0.000 0.947 69 D HN 0.548 nan 8.370 nan 0.000 0.509 70 I N -0.550 120.099 120.570 0.131 0.000 2.842 70 I HA 0.523 4.474 4.170 -0.366 0.000 0.297 70 I C -1.739 174.525 176.117 0.246 0.000 1.380 70 I CA -0.689 60.727 61.300 0.193 0.000 1.018 70 I CB 2.285 40.399 38.000 0.191 0.000 1.311 70 I HN -0.047 nan 8.210 nan 0.000 0.439 71 G N 5.709 114.691 108.800 0.303 0.000 2.687 71 G HA2 0.749 4.490 3.960 -0.366 0.000 0.301 71 G HA3 0.749 4.490 3.960 -0.366 0.000 0.301 71 G C -1.640 173.503 174.900 0.405 0.000 1.416 71 G CA -0.481 44.780 45.100 0.268 0.000 1.005 71 G HN 0.696 nan 8.290 nan 0.000 0.509 72 F N -0.076 119.955 119.950 0.134 0.000 2.741 72 F HA 0.899 5.206 4.527 -0.367 0.000 0.311 72 F C -0.543 175.323 175.800 0.110 0.000 1.149 72 F CA -1.613 56.479 58.000 0.154 0.000 0.930 72 F CB 1.241 40.298 39.000 0.095 0.000 1.312 72 F HN 0.871 nan 8.300 nan 0.000 0.450 73 A N 1.620 124.613 122.820 0.288 0.000 2.469 73 A HA 0.891 4.991 4.320 -0.366 0.000 0.299 73 A C -1.855 175.791 177.584 0.103 0.000 1.098 73 A CA -0.902 51.174 52.037 0.065 0.000 0.737 73 A CB 1.779 20.774 19.000 -0.008 0.000 1.312 73 A HN 1.280 nan 8.150 nan 0.000 0.414 74 I N 0.345 120.888 120.570 -0.045 0.000 2.656 74 I HA 0.723 4.674 4.170 -0.366 0.000 0.292 74 I C -0.542 175.427 176.117 -0.247 0.000 1.144 74 I CA -0.696 60.561 61.300 -0.072 0.000 1.038 74 I CB 1.940 39.992 38.000 0.086 0.000 1.244 74 I HN 0.881 nan 8.210 nan 0.000 0.420 75 A N 5.360 127.888 122.820 -0.487 0.000 2.318 75 A HA 0.668 4.768 4.320 -0.366 0.000 0.317 75 A C -1.584 175.833 177.584 -0.279 0.000 1.159 75 A CA -0.392 51.307 52.037 -0.563 0.000 0.799 75 A CB 0.564 18.834 19.000 -1.216 0.000 1.194 75 A HN 0.791 nan 8.150 nan 0.000 0.479 76 H N 1.030 119.981 119.070 -0.198 0.000 2.552 76 H HA 0.647 4.984 4.556 -0.365 0.000 0.311 76 H C 0.230 175.535 175.328 -0.038 0.000 1.071 76 H CA 0.667 56.676 56.048 -0.066 0.000 1.307 76 H CB 1.510 31.267 29.762 -0.008 0.000 1.416 76 H HN 0.881 nan 8.280 nan 0.000 0.464 77 A N 3.335 126.197 122.820 0.070 0.000 2.374 77 A HA 0.573 4.674 4.320 -0.366 0.000 0.317 77 A C -0.868 176.732 177.584 0.026 0.000 1.094 77 A CA -0.912 51.165 52.037 0.065 0.000 0.765 77 A CB 1.427 20.606 19.000 0.298 0.000 1.268 77 A HN 0.585 nan 8.150 nan 0.000 0.438 78 Q N 1.612 121.384 119.800 -0.047 0.000 2.333 78 Q HA 0.422 4.543 4.340 -0.366 0.000 0.265 78 Q C -1.129 174.853 176.000 -0.030 0.000 0.989 78 Q CA -0.351 55.439 55.803 -0.023 0.000 0.842 78 Q CB 1.854 30.578 28.738 -0.023 0.000 1.262 78 Q HN 0.601 nan 8.270 nan 0.000 0.451 79 I N 5.512 126.103 120.570 0.034 0.000 2.390 79 I HA 0.305 4.255 4.170 -0.366 0.000 0.283 79 I C -2.126 174.024 176.117 0.055 0.000 1.016 79 I CA -2.366 58.982 61.300 0.079 0.000 1.151 79 I CB 1.158 39.289 38.000 0.219 0.000 1.293 79 I HN 0.185 nan 8.210 nan 0.000 0.458 80 P HA 0.271 nan 4.420 nan 0.000 0.275 80 P C -2.717 174.604 177.300 0.034 0.000 1.266 80 P CA -1.772 61.346 63.100 0.029 0.000 0.793 80 P CB -0.468 31.246 31.700 0.023 0.000 1.074 81 P HA -0.007 nan 4.420 nan 0.000 0.262 81 P C 1.090 178.400 177.300 0.018 0.000 1.182 81 P CA 1.749 64.862 63.100 0.022 0.000 0.761 81 P CB -0.501 31.206 31.700 0.012 0.000 0.795 82 G N 2.045 110.859 108.800 0.024 0.000 2.184 82 G HA2 -0.191 3.549 3.960 -0.366 0.000 0.264 82 G HA3 -0.191 3.549 3.960 -0.366 0.000 0.264 82 G C 0.653 175.564 174.900 0.018 0.000 0.975 82 G CA -0.062 45.046 45.100 0.013 0.000 0.642 82 G HN 0.886 nan 8.290 nan 0.000 0.536 83 G N -0.642 108.180 108.800 0.037 0.000 2.562 83 G HA2 0.793 4.534 3.960 -0.366 0.000 0.275 83 G HA3 0.793 4.534 3.960 -0.366 0.000 0.275 83 G C 0.589 175.520 174.900 0.053 0.000 1.196 83 G CA 0.789 45.908 45.100 0.031 0.000 0.908 83 G HN 1.956 nan 8.290 nan 0.000 0.524 84 G N -0.255 108.526 108.800 -0.032 0.000 2.428 84 G HA2 0.258 3.998 3.960 -0.366 0.000 0.681 84 G HA3 0.258 3.998 3.960 -0.366 0.000 0.681 84 G C -3.263 171.434 174.900 -0.339 0.000 1.340 84 G CA -0.536 44.377 45.100 -0.313 0.000 0.915 84 G HN 0.693 nan 8.290 nan 0.000 0.645 85 P HA 0.417 nan 4.420 nan 0.000 0.280 85 P C 0.333 177.646 177.300 0.021 0.000 1.244 85 P CA -0.433 62.567 63.100 -0.167 0.000 0.784 85 P CB 0.800 32.541 31.700 0.068 0.000 0.913 86 M N 3.504 123.128 119.600 0.041 0.000 2.219 86 M HA 0.168 4.428 4.480 -0.366 0.000 0.307 86 M C -1.995 174.342 176.300 0.062 0.000 1.116 86 M CA -1.967 53.347 55.300 0.024 0.000 1.181 86 M CB -1.269 31.288 32.600 -0.073 0.000 1.410 86 M HN 0.162 nan 8.290 nan 0.000 0.454 87 P HA 0.004 nan 4.420 nan 0.000 0.262 87 P C -0.851 176.437 177.300 -0.020 0.000 1.182 87 P CA 0.792 63.798 63.100 -0.157 0.000 0.761 87 P CB 0.172 31.643 31.700 -0.381 0.000 0.795 88 H N 1.547 120.580 119.070 -0.061 0.000 2.990 88 H HA 0.636 4.968 4.556 -0.374 0.000 0.336 88 H C -1.441 173.704 175.328 -0.305 0.000 1.306 88 H CA -1.067 54.918 56.048 -0.105 0.000 1.118 88 H CB 0.855 30.536 29.762 -0.136 0.000 1.856 88 H HN 0.164 nan 8.280 nan 0.000 0.538 89 I N 1.904 122.290 120.570 -0.307 0.000 2.569 89 I HA 0.224 4.175 4.170 -0.366 0.000 0.290 89 I C -0.468 175.317 176.117 -0.553 0.000 1.088 89 I CA -0.586 60.424 61.300 -0.482 0.000 1.047 89 I CB 2.211 39.976 38.000 -0.391 0.000 1.237 89 I HN 0.450 nan 8.210 nan 0.000 0.421 90 H N 5.110 123.856 119.070 -0.539 0.000 2.472 90 H HA 0.285 4.622 4.556 -0.365 0.000 0.335 90 H C -0.707 174.163 175.328 -0.763 0.000 1.136 90 H CA -0.144 55.588 56.048 -0.526 0.000 1.264 90 H CB 2.116 31.604 29.762 -0.456 0.000 1.486 90 H HN 0.594 nan 8.280 nan 0.000 0.517 91 Y N 0.043 120.150 120.300 -0.321 0.000 2.467 91 Y HA 0.052 4.381 4.550 -0.368 0.000 0.259 91 Y C 0.900 176.695 175.900 -0.176 0.000 1.084 91 Y CA 0.046 57.954 58.100 -0.319 0.000 1.275 91 Y CB 0.693 38.795 38.460 -0.597 0.000 1.208 91 Y HN 0.412 nan 8.280 nan 0.000 0.511 92 F N -0.243 119.656 119.950 -0.085 0.000 2.706 92 F HA 0.373 4.683 4.527 -0.362 0.000 0.313 92 F C 0.005 175.768 175.800 -0.061 0.000 1.096 92 F CA -1.152 56.761 58.000 -0.146 0.000 1.219 92 F CB -0.025 38.694 39.000 -0.468 0.000 1.051 92 F HN -0.183 nan 8.300 nan 0.000 0.568 93 I N -3.094 117.492 120.570 0.027 0.000 2.994 93 I HA 0.547 4.497 4.170 -0.366 0.000 0.306 93 I C -0.853 175.170 176.117 -0.157 0.000 1.195 93 I CA -1.089 60.203 61.300 -0.014 0.000 1.001 93 I CB 1.728 39.692 38.000 -0.059 0.000 1.244 93 I HN -0.274 nan 8.210 nan 0.000 0.437 94 N N 2.284 120.944 118.700 -0.065 0.000 2.405 94 N HA 0.435 4.955 4.740 -0.366 0.000 0.299 94 N C -1.306 174.101 175.510 -0.173 0.000 1.075 94 N CA -0.466 52.463 53.050 -0.201 0.000 0.884 94 N CB 2.203 40.624 38.487 -0.110 0.000 1.194 94 N HN 0.801 nan 8.380 nan 0.000 0.491 95 E N 1.082 121.040 120.200 -0.403 0.000 2.256 95 E HA 0.397 4.527 4.350 -0.366 0.000 0.267 95 E C -1.119 175.302 176.600 -0.297 0.000 0.892 95 E CA -0.687 55.591 56.400 -0.203 0.000 0.775 95 E CB 1.820 31.289 29.700 -0.385 0.000 1.207 95 E HN 0.412 nan 8.360 nan 0.000 0.420 96 W N 3.805 125.033 121.300 -0.119 0.000 2.736 96 W HA 0.435 4.876 4.660 -0.365 0.000 0.335 96 W C -1.048 175.334 176.519 -0.229 0.000 1.059 96 W CA -0.731 56.578 57.345 -0.062 0.000 1.226 96 W CB 1.390 30.871 29.460 0.035 0.000 1.416 96 W HN 0.467 nan 8.180 nan 0.000 0.505 97 F N 1.354 121.538 119.950 0.389 0.000 2.495 97 F HA 0.357 4.670 4.527 -0.357 0.000 0.327 97 F C -0.642 175.348 175.800 0.317 0.000 1.103 97 F CA -0.762 57.413 58.000 0.291 0.000 0.949 97 F CB 1.486 40.549 39.000 0.105 0.000 1.142 97 F HN 0.168 nan 8.300 nan 0.000 0.457 98 W N 3.303 124.731 121.300 0.213 0.000 2.715 98 W HA 0.563 5.003 4.660 -0.365 0.000 0.331 98 W C -1.043 175.499 176.519 0.039 0.000 1.031 98 W CA -1.322 56.085 57.345 0.104 0.000 1.237 98 W CB 1.952 31.444 29.460 0.053 0.000 1.378 98 W HN 0.497 nan 8.180 nan 0.000 0.454 99 T N 4.328 118.651 114.554 -0.384 0.000 3.053 99 T HA 0.319 4.450 4.350 -0.366 0.000 0.363 99 T C -2.213 172.094 174.700 -0.656 0.000 1.239 99 T CA -1.947 59.898 62.100 -0.426 0.000 1.071 99 T CB 1.582 70.308 68.868 -0.236 0.000 1.089 99 T HN 0.165 nan 8.240 nan 0.000 0.527 100 P HA -0.064 nan 4.420 nan 0.000 0.218 100 P C 0.825 177.893 177.300 -0.387 0.000 1.148 100 P CA 1.082 63.695 63.100 -0.811 0.000 0.822 100 P CB 0.187 31.471 31.700 -0.695 0.000 0.784 101 E N -1.599 118.431 120.200 -0.283 0.000 2.548 101 E HA 0.290 4.420 4.350 -0.366 0.000 0.206 101 E C 1.082 177.599 176.600 -0.138 0.000 1.005 101 E CA 0.021 56.320 56.400 -0.168 0.000 0.951 101 E CB 0.180 29.805 29.700 -0.125 0.000 1.035 101 E HN 0.060 nan 8.360 nan 0.000 0.470 102 G N 0.821 109.522 108.800 -0.165 0.000 2.564 102 G HA2 -0.343 3.398 3.960 -0.366 0.000 0.273 102 G HA3 -0.343 3.398 3.960 -0.366 0.000 0.273 102 G C 0.930 175.767 174.900 -0.105 0.000 1.242 102 G CA -0.071 44.956 45.100 -0.123 0.000 0.951 102 G HN 0.742 nan 8.290 nan 0.000 0.564 103 G N -1.694 107.060 108.800 -0.077 0.000 2.708 103 G HA2 -0.220 3.520 3.960 -0.366 0.000 0.229 103 G HA3 -0.220 3.520 3.960 -0.366 0.000 0.229 103 G C 0.752 175.618 174.900 -0.057 0.000 1.236 103 G CA 0.921 45.986 45.100 -0.058 0.000 0.749 103 G HN 1.680 nan 8.290 nan 0.000 0.515 104 I N 2.493 123.017 120.570 -0.077 0.000 2.710 104 I HA 0.220 4.171 4.170 -0.366 0.000 0.286 104 I C 0.782 176.832 176.117 -0.111 0.000 1.181 104 I CA 0.194 61.449 61.300 -0.075 0.000 1.430 104 I CB 0.932 38.841 38.000 -0.150 0.000 1.367 104 I HN 0.532 nan 8.210 nan 0.000 0.577 105 E N 6.368 126.501 120.200 -0.113 0.000 2.156 105 E HA 0.489 4.619 4.350 -0.366 0.000 0.279 105 E C -1.437 174.900 176.600 -0.437 0.000 0.965 105 E CA -0.686 55.562 56.400 -0.255 0.000 0.789 105 E CB 1.087 30.643 29.700 -0.240 0.000 1.098 105 E HN 0.362 nan 8.360 nan 0.000 0.397 106 L N 3.975 124.912 121.223 -0.476 0.000 2.334 106 L HA 0.521 4.642 4.340 -0.366 0.000 0.270 106 L C -0.808 175.665 176.870 -0.661 0.000 1.018 106 L CA -0.548 54.004 54.840 -0.479 0.000 0.811 106 L CB 0.898 42.764 42.059 -0.321 0.000 1.271 106 L HN 0.498 nan 8.230 nan 0.000 0.443 107 F N 0.347 120.368 119.950 0.119 0.000 2.532 107 F HA 0.605 4.978 4.527 -0.256 0.000 0.321 107 F C -0.030 175.886 175.800 0.195 0.000 1.089 107 F CA -0.575 57.519 58.000 0.157 0.000 0.926 107 F CB 1.421 40.513 39.000 0.152 0.000 1.168 107 F HN 0.351 nan 8.300 nan 0.000 0.459 108 H N 0.395 119.640 119.070 0.292 0.000 3.029 108 H HA 0.379 4.716 4.556 -0.366 0.000 0.358 108 H C -1.093 174.421 175.328 0.310 0.000 1.129 108 H CA -0.543 55.650 56.048 0.241 0.000 1.230 108 H CB 2.497 32.340 29.762 0.134 0.000 1.827 108 H HN 0.711 nan 8.280 nan 0.000 0.530 109 S N 1.483 117.364 115.700 0.302 0.000 2.652 109 S HA 0.166 4.417 4.470 -0.366 0.000 0.270 109 S C 1.208 176.151 174.600 0.572 0.000 1.243 109 S CA 0.175 58.640 58.200 0.442 0.000 0.999 109 S CB 1.508 64.920 63.200 0.352 0.000 0.973 109 S HN 0.713 nan 8.310 nan 0.000 0.544 110 T N -2.047 112.793 114.554 0.478 0.000 3.040 110 T HA 0.180 4.310 4.350 -0.366 0.000 0.252 110 T C 0.603 175.479 174.700 0.293 0.000 1.064 110 T CA 0.079 62.389 62.100 0.350 0.000 1.110 110 T CB -0.395 68.562 68.868 0.149 0.000 0.921 110 T HN 0.689 nan 8.240 nan 0.000 0.480 111 K N 1.959 122.447 120.400 0.147 0.000 2.401 111 K HA 0.128 4.229 4.320 -0.366 0.000 0.278 111 K C -0.224 176.172 176.600 -0.340 0.000 1.018 111 K CA -0.131 56.066 56.287 -0.150 0.000 0.981 111 K CB 0.442 32.763 32.500 -0.299 0.000 0.933 111 K HN 0.340 nan 8.250 nan 0.000 0.477 112 Q N 2.355 121.842 119.800 -0.522 0.000 2.214 112 Q HA 0.212 4.333 4.340 -0.366 0.000 0.251 112 Q C -1.231 174.361 176.000 -0.681 0.000 0.936 112 Q CA -0.634 54.806 55.803 -0.605 0.000 0.894 112 Q CB 1.225 29.617 28.738 -0.577 0.000 1.252 112 Q HN 0.565 nan 8.270 nan 0.000 0.448 113 Y N 0.857 121.007 120.300 -0.249 0.000 2.747 113 Y HA 0.235 4.568 4.550 -0.361 0.000 0.362 113 Y C -1.756 173.999 175.900 -0.241 0.000 1.026 113 Y CA -1.960 56.019 58.100 -0.203 0.000 1.135 113 Y CB 0.853 39.205 38.460 -0.180 0.000 1.175 113 Y HN 0.584 nan 8.280 nan 0.000 0.643 114 P HA -0.087 nan 4.420 nan 0.000 0.234 114 P C 0.096 177.247 177.300 -0.249 0.000 1.167 114 P CA 0.946 63.714 63.100 -0.554 0.000 0.763 114 P CB 0.388 31.877 31.700 -0.352 0.000 0.835 115 N N 0.084 118.719 118.700 -0.108 0.000 2.558 115 N HA 0.181 4.702 4.740 -0.366 0.000 0.242 115 N C 0.649 176.010 175.510 -0.247 0.000 0.979 115 N CA -0.338 52.617 53.050 -0.158 0.000 0.931 115 N CB 0.464 38.877 38.487 -0.122 0.000 1.122 115 N HN -0.183 nan 8.380 nan 0.000 0.508 116 M N 1.941 121.189 119.600 -0.586 0.000 2.374 116 M HA -0.067 4.193 4.480 -0.366 0.000 0.264 116 M C -0.007 176.023 176.300 -0.450 0.000 1.067 116 M CA 1.400 56.147 55.300 -0.921 0.000 1.103 116 M CB 0.307 32.078 32.600 -1.381 0.000 1.402 116 M HN 0.335 nan 8.290 nan 0.000 0.444 117 D N 0.512 120.729 120.400 -0.304 0.000 2.347 117 D HA -0.042 4.379 4.640 -0.366 0.000 0.215 117 D C -0.119 176.085 176.300 -0.160 0.000 0.976 117 D CA 0.533 54.413 54.000 -0.200 0.000 0.884 117 D CB 0.139 40.848 40.800 -0.151 0.000 0.915 117 D HN 0.262 nan 8.370 nan 0.000 0.526 118 E N 0.494 120.599 120.200 -0.159 0.000 2.101 118 E HA 0.323 4.453 4.350 -0.366 0.000 0.260 118 E C 0.140 176.645 176.600 -0.158 0.000 0.897 118 E CA -0.428 55.899 56.400 -0.123 0.000 0.744 118 E CB 1.142 30.792 29.700 -0.084 0.000 1.140 118 E HN 0.205 nan 8.360 nan 0.000 0.419 119 L N 3.932 125.044 121.223 -0.184 0.000 2.397 119 L HA 0.328 4.449 4.340 -0.366 0.000 0.271 119 L C -1.731 174.947 176.870 -0.320 0.000 1.148 119 L CA -1.957 52.708 54.840 -0.293 0.000 0.825 119 L CB 0.960 42.884 42.059 -0.226 0.000 1.117 119 L HN 0.368 nan 8.230 nan 0.000 0.456 120 P HA 0.113 nan 4.420 nan 0.000 0.219 120 P C -0.779 176.345 177.300 -0.293 0.000 1.832 120 P CA -0.028 62.809 63.100 -0.437 0.000 1.014 120 P CB 0.085 31.337 31.700 -0.747 0.000 1.939 121 V N -1.666 118.154 119.914 -0.157 0.000 3.074 121 V HA 0.367 4.268 4.120 -0.366 0.000 0.314 121 V C 1.455 177.535 176.094 -0.023 0.000 1.117 121 V CA -0.805 61.465 62.300 -0.050 0.000 1.014 121 V CB 1.418 33.237 31.823 -0.007 0.000 1.057 121 V HN -0.120 nan 8.190 nan 0.000 0.438 122 V N 1.563 121.483 119.914 0.009 0.000 2.380 122 V HA -0.078 3.823 4.120 -0.366 0.000 0.251 122 V C 1.821 177.918 176.094 0.004 0.000 1.063 122 V CA 2.410 64.718 62.300 0.013 0.000 1.055 122 V CB -1.039 30.804 31.823 0.034 0.000 0.657 122 V HN 1.189 nan 8.190 nan 0.000 0.455 123 G N 0.182 108.984 108.800 0.004 0.000 2.335 123 G HA2 0.413 4.154 3.960 -0.366 0.000 0.268 123 G HA3 0.413 4.154 3.960 -0.366 0.000 0.268 123 G C 0.696 175.583 174.900 -0.022 0.000 1.228 123 G CA 0.235 45.332 45.100 -0.006 0.000 0.968 123 G HN 0.866 nan 8.290 nan 0.000 0.459 124 G N 1.046 109.834 108.800 -0.021 0.000 2.776 124 G HA2 0.277 4.018 3.960 -0.366 0.000 0.343 124 G HA3 0.277 4.018 3.960 -0.366 0.000 0.343 124 G C 1.055 175.931 174.900 -0.040 0.000 0.103 124 G CA 1.054 46.137 45.100 -0.028 0.000 1.240 124 G HN 2.425 nan 8.290 nan 0.000 0.553 125 A N 0.907 123.706 122.820 -0.034 0.000 2.685 125 A HA 0.511 4.611 4.320 -0.366 0.000 0.203 125 A C 1.997 179.569 177.584 -0.020 0.000 0.639 125 A CA 1.213 53.228 52.037 -0.035 0.000 1.784 125 A CB -1.344 17.618 19.000 -0.063 0.000 1.086 125 A HN 3.429 nan 8.150 nan 0.000 0.651 126 G N -0.505 108.275 108.800 -0.033 0.000 2.788 126 G HA2 0.298 4.038 3.960 -0.366 0.000 0.686 126 G HA3 0.298 4.038 3.960 -0.366 0.000 0.686 126 G C -0.576 174.307 174.900 -0.028 0.000 1.147 126 G CA 0.184 45.274 45.100 -0.017 0.000 0.755 126 G HN 1.086 nan 8.290 nan 0.000 0.634 127 R N 0.124 120.608 120.500 -0.026 0.000 2.707 127 R HA 0.573 4.694 4.340 -0.366 0.000 0.270 127 R C 1.132 177.430 176.300 -0.004 0.000 1.083 127 R CA 0.411 56.486 56.100 -0.043 0.000 1.182 127 R CB 0.674 30.957 30.300 -0.027 0.000 1.084 127 R HN 0.924 nan 8.270 nan 0.000 0.528 128 G N -0.173 108.620 108.800 -0.012 0.000 2.597 128 G HA2 0.266 4.007 3.960 -0.366 0.000 0.317 128 G HA3 0.266 4.007 3.960 -0.366 0.000 0.317 128 G C -1.145 173.760 174.900 0.010 0.000 1.230 128 G CA -0.609 44.533 45.100 0.071 0.000 0.996 128 G HN 0.458 nan 8.290 nan 0.000 0.490 129 D N 0.301 120.717 120.400 0.026 0.000 2.198 129 D HA 0.429 4.849 4.640 -0.366 0.000 0.245 129 D C -0.174 176.026 176.300 -0.167 0.000 1.079 129 D CA 0.118 54.059 54.000 -0.098 0.000 0.854 129 D CB 2.373 43.118 40.800 -0.091 0.000 1.148 129 D HN 0.055 nan 8.370 nan 0.000 0.456 130 L N 1.810 122.856 121.223 -0.295 0.000 2.333 130 L HA 0.448 4.569 4.340 -0.366 0.000 0.269 130 L C -0.966 175.633 176.870 -0.452 0.000 1.010 130 L CA -1.026 53.701 54.840 -0.190 0.000 0.818 130 L CB 1.272 43.324 42.059 -0.012 0.000 1.306 130 L HN 0.285 nan 8.230 nan 0.000 0.430 131 Y N -0.216 120.221 120.300 0.229 0.000 2.409 131 Y HA 0.376 4.714 4.550 -0.353 0.000 0.343 131 Y C 0.423 176.467 175.900 0.239 0.000 0.973 131 Y CA -0.839 57.384 58.100 0.204 0.000 1.064 131 Y CB 2.133 40.678 38.460 0.141 0.000 1.207 131 Y HN 0.521 nan 8.280 nan 0.000 0.452 132 S N 2.886 118.784 115.700 0.330 0.000 2.610 132 S HA 0.780 5.030 4.470 -0.366 0.000 0.273 132 S C -0.706 173.936 174.600 0.071 0.000 1.274 132 S CA -0.607 57.704 58.200 0.185 0.000 1.023 132 S CB 0.879 64.197 63.200 0.196 0.000 0.962 132 S HN 0.560 nan 8.310 nan 0.000 0.523 133 I N 1.905 122.437 120.570 -0.063 0.000 2.439 133 I HA 0.233 4.184 4.170 -0.366 0.000 0.285 133 I C -0.716 175.342 176.117 -0.099 0.000 1.021 133 I CA -0.672 60.593 61.300 -0.059 0.000 1.091 133 I CB 1.993 39.954 38.000 -0.066 0.000 1.242 133 I HN 0.509 nan 8.210 nan 0.000 0.439 134 Q N 5.127 124.894 119.800 -0.055 0.000 2.406 134 Q HA 0.237 4.357 4.340 -0.366 0.000 0.242 134 Q C 0.159 176.127 176.000 -0.054 0.000 1.036 134 Q CA -0.285 55.484 55.803 -0.058 0.000 0.904 134 Q CB 1.138 29.859 28.738 -0.028 0.000 1.244 134 Q HN 0.751 nan 8.270 nan 0.000 0.478 135 S N 2.166 117.820 115.700 -0.076 0.000 2.579 135 S HA 0.314 4.565 4.470 -0.366 0.000 0.275 135 S C 0.195 174.761 174.600 -0.058 0.000 1.345 135 S CA -0.502 57.658 58.200 -0.068 0.000 1.031 135 S CB 1.516 64.657 63.200 -0.098 0.000 0.892 135 S HN 0.361 nan 8.310 nan 0.000 0.529 136 E N 0.840 121.012 120.200 -0.047 0.000 2.281 136 E HA 0.469 4.599 4.350 -0.366 0.000 0.262 136 E C -2.835 173.723 176.600 -0.070 0.000 0.933 136 E CA -2.523 53.851 56.400 -0.045 0.000 0.809 136 E CB 0.902 30.592 29.700 -0.017 0.000 1.242 136 E HN 0.377 nan 8.360 nan 0.000 0.418 137 P HA -0.036 nan 4.420 nan 0.000 0.261 137 P C -0.317 176.928 177.300 -0.091 0.000 1.183 137 P CA 0.735 63.771 63.100 -0.108 0.000 0.761 137 P CB 0.236 31.893 31.700 -0.071 0.000 0.785 138 K N -0.186 120.093 120.400 -0.202 0.000 3.407 138 K HA -0.270 3.831 4.320 -0.366 0.000 0.312 138 K C 0.440 177.118 176.600 0.130 0.000 1.302 138 K CA 0.709 56.954 56.287 -0.071 0.000 0.931 138 K CB -1.338 31.273 32.500 0.185 0.000 1.257 138 K HN 0.608 nan 8.250 nan 0.000 0.454 139 Q N 1.091 120.906 119.800 0.024 0.000 2.330 139 Q HA 0.225 4.346 4.340 -0.366 0.000 0.279 139 Q C -0.792 175.373 176.000 0.275 0.000 1.024 139 Q CA 0.069 55.946 55.803 0.122 0.000 0.900 139 Q CB 0.499 29.271 28.738 0.056 0.000 1.221 139 Q HN 0.245 nan 8.270 nan 0.000 0.396 140 L N 5.618 127.037 121.223 0.326 0.000 2.298 140 L HA 0.462 4.583 4.340 -0.366 0.000 0.284 140 L C -1.552 175.537 176.870 0.364 0.000 1.013 140 L CA -0.292 54.794 54.840 0.410 0.000 0.824 140 L CB 1.411 43.687 42.059 0.362 0.000 1.221 140 L HN 0.597 nan 8.230 nan 0.000 0.418 141 I N 6.008 126.795 120.570 0.362 0.000 2.330 141 I HA 0.280 4.230 4.170 -0.366 0.000 0.289 141 I C -0.995 175.305 176.117 0.305 0.000 1.001 141 I CA -0.361 61.114 61.300 0.291 0.000 1.193 141 I CB 1.167 39.320 38.000 0.256 0.000 1.345 141 I HN 0.445 nan 8.210 nan 0.000 0.461 142 Y N 5.860 126.151 120.300 -0.015 0.000 2.326 142 Y HA 0.610 4.942 4.550 -0.363 0.000 0.337 142 Y C 0.025 175.797 175.900 -0.214 0.000 1.023 142 Y CA -0.686 57.232 58.100 -0.302 0.000 1.143 142 Y CB 1.542 39.762 38.460 -0.400 0.000 1.183 142 Y HN 0.518 nan 8.280 nan 0.000 0.485 143 S N 8.970 124.209 115.700 -0.767 0.000 2.718 143 S HA 0.524 4.775 4.470 -0.366 0.000 0.294 143 S C -2.878 171.342 174.600 -0.633 0.000 1.157 143 S CA -1.665 56.319 58.200 -0.359 0.000 1.121 143 S CB 0.469 63.887 63.200 0.363 0.000 1.015 143 S HN 0.489 nan 8.310 nan 0.000 0.479 144 P HA 0.112 nan 4.420 nan 0.000 0.271 144 P C -0.324 176.874 177.300 -0.170 0.000 1.233 144 P CA -0.407 62.449 63.100 -0.407 0.000 0.789 144 P CB 0.275 31.911 31.700 -0.107 0.000 0.951 145 N N 1.273 119.784 118.700 -0.315 0.000 2.345 145 N HA -0.143 4.378 4.740 -0.366 0.000 0.243 145 N C -0.080 175.098 175.510 -0.553 0.000 1.246 145 N CA -0.058 52.714 53.050 -0.464 0.000 0.863 145 N CB -0.351 37.779 38.487 -0.594 0.000 1.096 145 N HN 0.663 nan 8.380 nan 0.000 0.446 146 H N -2.623 116.167 119.070 -0.467 0.000 4.089 146 H HA -0.199 4.137 4.556 -0.368 0.000 0.142 146 H C -0.750 174.345 175.328 -0.388 0.000 0.778 146 H CA 0.779 56.521 56.048 -0.510 0.000 1.258 146 H CB -1.402 28.115 29.762 -0.409 0.000 0.810 146 H HN 0.565 nan 8.280 nan 0.000 0.487 147 Y N 1.402 121.605 120.300 -0.161 0.000 2.336 147 Y HA 0.203 4.531 4.550 -0.369 0.000 0.331 147 Y C 0.878 176.568 175.900 -0.349 0.000 1.211 147 Y CA -0.090 57.899 58.100 -0.184 0.000 1.346 147 Y CB 0.583 38.900 38.460 -0.238 0.000 1.271 147 Y HN 0.121 nan 8.280 nan 0.000 0.538 148 M N 5.782 125.334 119.600 -0.081 0.000 2.188 148 M HA 0.284 4.544 4.480 -0.366 0.000 0.357 148 M C -0.841 175.289 176.300 -0.283 0.000 1.204 148 M CA 0.076 55.218 55.300 -0.264 0.000 1.095 148 M CB 0.312 32.799 32.600 -0.189 0.000 1.604 148 M HN 0.920 nan 8.290 nan 0.000 0.464 149 H N 1.896 120.801 119.070 -0.276 0.000 2.990 149 H HA 0.910 5.243 4.556 -0.372 0.000 0.336 149 H C -1.156 174.070 175.328 -0.170 0.000 1.306 149 H CA -1.093 54.840 56.048 -0.193 0.000 1.118 149 H CB 1.749 31.428 29.762 -0.139 0.000 1.856 149 H HN 0.805 nan 8.280 nan 0.000 0.538 150 G N -0.014 108.955 108.800 0.282 0.000 2.488 150 G HA2 0.453 4.194 3.960 -0.366 0.000 0.301 150 G HA3 0.453 4.194 3.960 -0.366 0.000 0.301 150 G C -2.019 173.066 174.900 0.309 0.000 1.339 150 G CA -0.562 44.721 45.100 0.304 0.000 0.803 150 G HN 0.809 nan 8.290 nan 0.000 0.482 151 F N -2.049 118.038 119.950 0.229 0.000 2.713 151 F HA 0.874 5.188 4.527 -0.356 0.000 0.311 151 F C -1.426 174.500 175.800 0.209 0.000 1.141 151 F CA -1.397 56.637 58.000 0.056 0.000 0.939 151 F CB 1.799 40.692 39.000 -0.180 0.000 1.325 151 F HN 0.777 nan 8.300 nan 0.000 0.453 152 V N 1.373 121.515 119.914 0.379 0.000 3.049 152 V HA 0.502 4.402 4.120 -0.366 0.000 0.309 152 V C -1.682 174.552 176.094 0.233 0.000 1.148 152 V CA -0.691 61.784 62.300 0.291 0.000 0.990 152 V CB 2.173 34.173 31.823 0.296 0.000 1.039 152 V HN 0.978 nan 8.190 nan 0.000 0.430 153 N N 5.961 124.770 118.700 0.181 0.000 2.469 153 N HA 0.456 4.977 4.740 -0.366 0.000 0.239 153 N C -1.888 173.660 175.510 0.064 0.000 1.053 153 N CA -2.031 51.083 53.050 0.107 0.000 0.937 153 N CB 1.698 40.243 38.487 0.098 0.000 1.163 153 N HN 0.513 nan 8.380 nan 0.000 0.509 154 P HA 0.066 nan 4.420 nan 0.000 0.262 154 P C 0.127 177.435 177.300 0.014 0.000 1.304 154 P CA 0.115 63.232 63.100 0.029 0.000 0.859 154 P CB 0.094 31.812 31.700 0.030 0.000 1.310 155 T N -1.805 112.756 114.554 0.013 0.000 2.884 155 T HA 0.266 4.396 4.350 -0.366 0.000 0.277 155 T C 0.697 175.400 174.700 0.005 0.000 0.976 155 T CA -0.439 61.663 62.100 0.005 0.000 0.956 155 T CB 0.782 69.649 68.868 -0.001 0.000 1.113 155 T HN -0.160 nan 8.240 nan 0.000 0.554 156 D N -1.160 119.241 120.400 0.002 0.000 2.342 156 D HA 0.203 4.624 4.640 -0.366 0.000 0.221 156 D C 0.041 176.342 176.300 0.002 0.000 1.101 156 D CA -0.222 53.779 54.000 0.002 0.000 0.837 156 D CB -0.103 40.697 40.800 -0.000 0.000 0.938 156 D HN 0.529 nan 8.370 nan 0.000 0.508 157 K N -0.620 119.781 120.400 0.002 0.000 2.469 157 K HA 0.392 4.492 4.320 -0.366 0.000 0.254 157 K C -0.793 175.809 176.600 0.004 0.000 0.939 157 K CA -0.732 55.556 56.287 0.001 0.000 0.812 157 K CB 2.119 34.616 32.500 -0.004 0.000 1.301 157 K HN -0.199 nan 8.250 nan 0.000 0.433 158 T N 2.635 117.192 114.554 0.005 0.000 2.916 158 T HA 0.239 4.369 4.350 -0.366 0.000 0.303 158 T C -0.109 174.591 174.700 -0.000 0.000 1.025 158 T CA 0.061 62.166 62.100 0.008 0.000 1.142 158 T CB 0.102 68.975 68.868 0.009 0.000 0.947 158 T HN 0.236 nan 8.240 nan 0.000 0.544 159 L N 5.211 126.436 121.223 0.003 0.000 2.354 159 L HA 0.556 4.676 4.340 -0.366 0.000 0.264 159 L C -2.212 174.648 176.870 -0.018 0.000 1.008 159 L CA -2.547 52.283 54.840 -0.017 0.000 0.819 159 L CB 2.557 44.600 42.059 -0.026 0.000 1.339 159 L HN 0.403 nan 8.230 nan 0.000 0.420 160 P HA 0.433 nan 4.420 nan 0.000 0.286 160 P C -1.208 176.038 177.300 -0.089 0.000 1.261 160 P CA -0.333 62.732 63.100 -0.058 0.000 0.821 160 P CB 2.330 33.976 31.700 -0.089 0.000 1.013 161 I N 1.185 121.730 120.570 -0.041 0.000 2.827 161 I HA 0.369 4.319 4.170 -0.366 0.000 0.298 161 I C -1.488 174.645 176.117 0.028 0.000 1.235 161 I CA -1.188 60.089 61.300 -0.039 0.000 1.021 161 I CB 2.474 40.424 38.000 -0.083 0.000 1.259 161 I HN -0.015 nan 8.210 nan 0.000 0.427 162 V N 6.734 126.688 119.914 0.066 0.000 2.495 162 V HA 0.550 4.451 4.120 -0.366 0.000 0.298 162 V C -0.839 175.415 176.094 0.266 0.000 1.031 162 V CA -0.476 61.840 62.300 0.027 0.000 0.871 162 V CB 1.486 33.293 31.823 -0.028 0.000 0.988 162 V HN 0.537 nan 8.190 nan 0.000 0.432 163 F N 3.195 123.253 119.950 0.181 0.000 2.576 163 F HA 0.953 5.265 4.527 -0.358 0.000 0.313 163 F C -0.956 174.933 175.800 0.148 0.000 1.078 163 F CA -1.283 56.826 58.000 0.183 0.000 0.921 163 F CB 1.805 40.980 39.000 0.291 0.000 1.232 163 F HN 0.166 nan 8.300 nan 0.000 0.459 164 V N 2.021 122.177 119.914 0.403 0.000 2.577 164 V HA 0.337 4.238 4.120 -0.366 0.000 0.303 164 V C -1.551 174.947 176.094 0.674 0.000 1.042 164 V CA -0.620 61.888 62.300 0.347 0.000 0.872 164 V CB 1.685 33.578 31.823 0.117 0.000 0.998 164 V HN 0.767 nan 8.190 nan 0.000 0.423 165 W N 4.909 126.405 121.300 0.327 0.000 2.417 165 W HA 0.667 5.105 4.660 -0.371 0.000 0.315 165 W C -0.035 176.701 176.519 0.362 0.000 1.045 165 W CA -1.479 56.053 57.345 0.311 0.000 1.221 165 W CB 1.585 31.215 29.460 0.282 0.000 1.309 165 W HN 0.411 nan 8.180 nan 0.000 0.453 166 M N 4.064 124.025 119.600 0.602 0.000 2.149 166 M HA 0.399 4.660 4.480 -0.366 0.000 0.342 166 M C 0.340 176.876 176.300 0.394 0.000 1.068 166 M CA -0.996 54.604 55.300 0.499 0.000 0.991 166 M CB 0.856 33.768 32.600 0.520 0.000 1.596 166 M HN 0.308 nan 8.290 nan 0.000 0.439 167 R N 3.860 124.588 120.500 0.380 0.000 2.538 167 R HA 0.034 4.155 4.340 -0.366 0.000 0.282 167 R C -0.291 176.158 176.300 0.248 0.000 1.009 167 R CA 0.476 56.769 56.100 0.321 0.000 1.063 167 R CB 0.150 30.648 30.300 0.331 0.000 0.945 167 R HN 0.836 nan 8.270 nan 0.000 0.414 168 N N 1.076 119.898 118.700 0.202 0.000 2.531 168 N HA 0.066 4.586 4.740 -0.366 0.000 0.301 168 N C -0.282 175.309 175.510 0.135 0.000 1.310 168 N CA -0.326 52.815 53.050 0.151 0.000 0.949 168 N CB 0.207 38.756 38.487 0.103 0.000 1.111 168 N HN 0.383 nan 8.380 nan 0.000 0.565 169 E N -1.532 118.733 120.200 0.108 0.000 2.474 169 E HA 0.212 4.342 4.350 -0.366 0.000 0.195 169 E C -0.036 176.611 176.600 0.079 0.000 1.039 169 E CA -0.300 56.154 56.400 0.091 0.000 0.881 169 E CB -0.314 29.434 29.700 0.079 0.000 0.970 169 E HN 0.401 nan 8.360 nan 0.000 0.486 170 V N 0.764 120.736 119.914 0.096 0.000 2.607 170 V HA 0.592 4.492 4.120 -0.366 0.000 0.289 170 V C 0.652 176.733 176.094 -0.022 0.000 1.053 170 V CA -0.232 62.128 62.300 0.100 0.000 0.996 170 V CB 0.768 32.733 31.823 0.238 0.000 0.995 170 V HN 0.502 nan 8.190 nan 0.000 0.476 171 A N 5.034 127.831 122.820 -0.037 0.000 2.301 171 A HA -0.062 4.038 4.320 -0.366 0.000 0.283 171 A C -1.245 176.258 177.584 -0.135 0.000 1.419 171 A CA 0.168 52.115 52.037 -0.151 0.000 0.730 171 A CB -1.541 17.167 19.000 -0.486 0.000 1.161 171 A HN 0.758 nan 8.150 nan 0.000 0.356 172 P HA -0.079 nan 4.420 nan 0.000 0.219 172 P C 0.739 178.005 177.300 -0.056 0.000 1.146 172 P CA 1.628 64.710 63.100 -0.030 0.000 0.808 172 P CB 0.090 31.788 31.700 -0.004 0.000 0.779 173 D N -1.831 118.530 120.400 -0.066 0.000 2.363 173 D HA -0.007 4.414 4.640 -0.366 0.000 0.220 173 D C 0.347 176.578 176.300 -0.116 0.000 0.994 173 D CA 0.032 53.984 54.000 -0.080 0.000 0.890 173 D CB -0.729 40.038 40.800 -0.054 0.000 0.906 173 D HN 0.190 nan 8.370 nan 0.000 0.530 174 F N 2.307 122.058 119.950 -0.332 0.000 2.578 174 F HA 0.076 4.383 4.527 -0.366 0.000 0.381 174 F C -1.112 174.450 175.800 -0.397 0.000 1.069 174 F CA -1.608 56.152 58.000 -0.399 0.000 1.231 174 F CB 1.079 39.671 39.000 -0.680 0.000 1.086 174 F HN -0.086 nan 8.300 nan 0.000 0.564 175 P HA -0.114 nan 4.420 nan 0.000 0.229 175 P C -0.862 175.752 177.300 -1.144 0.000 1.160 175 P CA 1.151 63.628 63.100 -1.038 0.000 0.777 175 P CB -0.037 30.986 31.700 -1.127 0.000 0.814 176 Y N 0.002 119.724 120.300 -0.964 0.000 2.491 176 Y HA 0.231 4.563 4.550 -0.365 0.000 0.334 176 Y C 1.961 177.781 175.900 -0.134 0.000 0.969 176 Y CA -0.633 57.218 58.100 -0.414 0.000 1.241 176 Y CB 0.402 38.732 38.460 -0.217 0.000 1.105 176 Y HN -0.008 nan 8.280 nan 0.000 0.503 177 H N 1.154 120.315 119.070 0.152 0.000 2.524 177 H HA -0.088 4.249 4.556 -0.366 0.000 0.282 177 H C 0.644 176.111 175.328 0.232 0.000 1.016 177 H CA 1.364 57.513 56.048 0.167 0.000 1.270 177 H CB 0.245 30.059 29.762 0.087 0.000 1.394 177 H HN 0.753 nan 8.280 nan 0.000 0.568 178 D N -1.325 119.291 120.400 0.359 0.000 2.369 178 D HA 0.105 4.525 4.640 -0.366 0.000 0.211 178 D C 1.652 178.226 176.300 0.457 0.000 1.077 178 D CA 0.550 54.742 54.000 0.321 0.000 0.842 178 D CB 0.307 41.214 40.800 0.179 0.000 0.947 178 D HN 0.346 nan 8.370 nan 0.000 0.509 179 G N -0.138 109.018 108.800 0.594 0.000 2.213 179 G HA2 -0.126 3.614 3.960 -0.366 0.000 0.236 179 G HA3 -0.126 3.614 3.960 -0.366 0.000 0.236 179 G C 1.187 176.593 174.900 0.844 0.000 0.991 179 G CA 0.222 45.791 45.100 0.781 0.000 0.629 179 G HN 1.318 nan 8.290 nan 0.000 0.517 180 G N -0.409 108.715 108.800 0.541 0.000 2.147 180 G HA2 -0.254 3.487 3.960 -0.366 0.000 0.244 180 G HA3 -0.254 3.487 3.960 -0.366 0.000 0.244 180 G C 1.062 176.036 174.900 0.124 0.000 1.005 180 G CA 1.430 46.617 45.100 0.145 0.000 0.713 180 G HN 1.392 nan 8.290 nan 0.000 0.515 181 M N -0.495 119.226 119.600 0.203 0.000 2.080 181 M HA -0.074 4.186 4.480 -0.366 0.000 0.260 181 M C 2.801 179.132 176.300 0.053 0.000 1.068 181 M CA 2.403 57.695 55.300 -0.014 0.000 1.109 181 M CB -0.189 32.169 32.600 -0.404 0.000 1.342 181 M HN 0.457 nan 8.290 nan 0.000 0.405 182 R N -0.224 120.266 120.500 -0.016 0.000 2.081 182 R HA -0.165 3.955 4.340 -0.366 0.000 0.235 182 R C 1.911 178.207 176.300 -0.007 0.000 1.131 182 R CA 1.825 57.918 56.100 -0.011 0.000 0.960 182 R CB -0.384 29.905 30.300 -0.018 0.000 0.856 182 R HN 0.431 nan 8.270 nan 0.000 0.436 183 E N -0.115 120.039 120.200 -0.077 0.000 2.072 183 E HA -0.180 3.951 4.350 -0.366 0.000 0.190 183 E C 1.605 178.144 176.600 -0.103 0.000 0.982 183 E CA 0.939 57.304 56.400 -0.058 0.000 0.803 183 E CB -0.337 29.282 29.700 -0.136 0.000 0.755 183 E HN 0.279 nan 8.360 nan 0.000 0.453 184 Y N 0.392 120.330 120.300 -0.604 0.000 2.070 184 Y HA -0.246 4.082 4.550 -0.371 0.000 0.280 184 Y C 1.730 177.343 175.900 -0.479 0.000 1.148 184 Y CA 1.469 59.010 58.100 -0.931 0.000 1.125 184 Y CB -0.692 37.086 38.460 -1.137 0.000 0.975 184 Y HN 0.029 nan 8.280 nan 0.000 0.492 185 F N 0.663 120.329 119.950 -0.473 0.000 2.293 185 F HA -0.188 4.118 4.527 -0.369 0.000 0.300 185 F C 2.513 178.192 175.800 -0.202 0.000 1.086 185 F CA 1.665 59.407 58.000 -0.430 0.000 1.375 185 F CB -0.592 38.215 39.000 -0.321 0.000 1.045 185 F HN 0.136 nan 8.300 nan 0.000 0.516 186 Q N -0.469 119.345 119.800 0.023 0.000 2.291 186 Q HA -0.150 3.970 4.340 -0.366 0.000 0.206 186 Q C 2.275 178.291 176.000 0.027 0.000 0.976 186 Q CA 1.097 56.928 55.803 0.047 0.000 0.875 186 Q CB -0.241 28.529 28.738 0.054 0.000 0.927 186 Q HN 0.450 nan 8.270 nan 0.000 0.450 187 A N 0.080 122.882 122.820 -0.029 0.000 2.081 187 A HA -0.021 4.079 4.320 -0.366 0.000 0.214 187 A C 1.974 179.543 177.584 -0.023 0.000 1.158 187 A CA 0.859 52.893 52.037 -0.005 0.000 0.724 187 A CB -0.043 18.973 19.000 0.027 0.000 0.826 187 A HN 0.309 nan 8.150 nan 0.000 0.463 188 V N -3.908 115.960 119.914 -0.076 0.000 3.608 188 V HA 0.580 4.480 4.120 -0.366 0.000 0.269 188 V C 0.711 176.850 176.094 0.074 0.000 1.245 188 V CA 0.747 63.041 62.300 -0.009 0.000 1.138 188 V CB -0.459 31.338 31.823 -0.044 0.000 0.841 188 V HN 0.826 nan 8.190 nan 0.000 0.451 189 G N 0.113 108.966 108.800 0.087 0.000 2.413 189 G HA2 0.495 4.236 3.960 -0.366 0.000 0.292 189 G HA3 0.495 4.236 3.960 -0.366 0.000 0.292 189 G C -3.527 171.447 174.900 0.123 0.000 1.467 189 G CA -0.440 44.724 45.100 0.106 0.000 0.795 189 G HN 0.115 nan 8.290 nan 0.000 0.518 190 P HA 0.318 nan 4.420 nan 0.000 0.274 190 P C -0.409 176.978 177.300 0.145 0.000 1.246 190 P CA -0.331 62.847 63.100 0.129 0.000 0.795 190 P CB 0.993 32.772 31.700 0.131 0.000 1.006 191 R N 1.005 121.569 120.500 0.107 0.000 2.490 191 R HA 0.363 4.484 4.340 -0.366 0.000 0.280 191 R C 0.166 176.513 176.300 0.077 0.000 1.077 191 R CA -0.567 55.588 56.100 0.092 0.000 1.065 191 R CB 0.193 30.532 30.300 0.065 0.000 1.003 191 R HN 0.487 nan 8.270 nan 0.000 0.470 192 I N 3.055 123.663 120.570 0.063 0.000 2.308 192 I HA 0.004 3.955 4.170 -0.366 0.000 0.293 192 I C 1.585 177.704 176.117 0.004 0.000 1.078 192 I CA 0.025 61.333 61.300 0.014 0.000 1.292 192 I CB 1.267 39.256 38.000 -0.019 0.000 1.423 192 I HN 0.776 nan 8.210 nan 0.000 0.493 193 T N -0.061 114.493 114.554 0.000 0.000 3.100 193 T HA 0.044 4.175 4.350 -0.366 0.000 0.253 193 T C 0.313 175.004 174.700 -0.015 0.000 1.118 193 T CA 0.122 62.221 62.100 -0.002 0.000 1.058 193 T CB 0.008 68.879 68.868 0.005 0.000 0.953 193 T HN 0.492 nan 8.240 nan 0.000 0.515 194 D N -0.188 120.193 120.400 -0.031 0.000 2.613 194 D HA 0.454 4.875 4.640 -0.366 0.000 0.230 194 D C 0.841 177.098 176.300 -0.071 0.000 1.365 194 D CA -0.322 53.654 54.000 -0.041 0.000 0.976 194 D CB 0.953 41.732 40.800 -0.034 0.000 1.415 194 D HN 0.047 nan 8.370 nan 0.000 0.589 195 L N 2.869 124.050 121.223 -0.069 0.000 2.275 195 L HA 0.003 4.124 4.340 -0.366 0.000 0.215 195 L C 2.103 178.916 176.870 -0.094 0.000 1.119 195 L CA 2.429 57.212 54.840 -0.095 0.000 0.790 195 L CB -2.189 39.829 42.059 -0.068 0.000 0.919 195 L HN 0.667 nan 8.230 nan 0.000 0.443 196 N N 0.067 118.727 118.700 -0.067 0.000 2.331 196 N HA 0.122 4.642 4.740 -0.366 0.000 0.180 196 N C 1.158 176.629 175.510 -0.064 0.000 1.019 196 N CA 1.246 54.261 53.050 -0.057 0.000 0.881 196 N CB -0.756 37.708 38.487 -0.038 0.000 0.972 196 N HN 1.121 nan 8.380 nan 0.000 0.435 197 N N 0.598 119.255 118.700 -0.072 0.000 2.804 197 N HA 0.564 5.084 4.740 -0.366 0.000 0.251 197 N C -0.419 175.030 175.510 -0.102 0.000 1.250 197 N CA -0.539 52.469 53.050 -0.069 0.000 0.820 197 N CB -0.007 38.455 38.487 -0.041 0.000 1.156 197 N HN 0.433 nan 8.380 nan 0.000 0.512 198 L N 1.232 122.353 121.223 -0.170 0.000 2.485 198 L HA 0.322 4.442 4.340 -0.366 0.000 0.275 198 L C -1.341 175.449 176.870 -0.134 0.000 1.207 198 L CA -1.152 53.511 54.840 -0.295 0.000 0.855 198 L CB 0.461 42.159 42.059 -0.602 0.000 1.114 198 L HN 0.475 nan 8.230 nan 0.000 0.485 199 P HA 0.260 nan 4.420 nan 0.000 0.279 199 P C -0.538 176.853 177.300 0.152 0.000 1.252 199 P CA -0.414 62.720 63.100 0.056 0.000 0.811 199 P CB 0.615 32.362 31.700 0.079 0.000 1.035 200 E N 1.554 121.822 120.200 0.113 0.000 2.390 200 E HA 0.304 4.435 4.350 -0.366 0.000 0.261 200 E C -0.423 176.248 176.600 0.118 0.000 1.076 200 E CA -0.469 56.000 56.400 0.115 0.000 0.905 200 E CB -0.034 29.708 29.700 0.070 0.000 0.984 200 E HN 0.517 nan 8.360 nan 0.000 0.427 201 L N 2.914 124.191 121.223 0.091 0.000 2.272 201 L HA 0.436 4.556 4.340 -0.366 0.000 0.289 201 L C 0.512 177.403 176.870 0.036 0.000 1.032 201 L CA -0.534 54.338 54.840 0.054 0.000 0.810 201 L CB 0.968 43.025 42.059 -0.004 0.000 1.205 201 L HN 0.965 nan 8.230 nan 0.000 0.422 209 F N 2.043 121.959 119.950 -0.057 0.000 2.120 209 F HA -0.070 4.240 4.527 -0.362 0.000 0.300 209 F C 2.463 178.281 175.800 0.029 0.000 1.095 209 F CA 2.525 60.472 58.000 -0.089 0.000 1.249 209 F CB -0.035 38.898 39.000 -0.112 0.000 0.995 209 F HN 0.342 nan 8.300 nan 0.000 0.480 210 A N -0.796 122.124 122.820 0.167 0.000 1.861 210 A HA -0.085 4.016 4.320 -0.366 0.000 0.212 210 A C 2.283 179.897 177.584 0.049 0.000 1.199 210 A CA 1.467 53.549 52.037 0.075 0.000 0.613 210 A CB -1.275 17.760 19.000 0.058 0.000 0.846 210 A HN 0.418 nan 8.150 nan 0.000 0.446 211 S N -0.274 115.465 115.700 0.065 0.000 2.402 211 S HA -0.103 4.148 4.470 -0.366 0.000 0.229 211 S C 1.474 176.117 174.600 0.073 0.000 1.021 211 S CA 1.273 59.508 58.200 0.057 0.000 0.974 211 S CB -0.275 62.959 63.200 0.056 0.000 0.800 211 S HN 0.501 nan 8.310 nan 0.000 0.484 212 E N 1.573 121.843 120.200 0.115 0.000 2.299 212 E HA 0.199 4.329 4.350 -0.366 0.000 0.193 212 E C 2.316 179.048 176.600 0.219 0.000 0.998 212 E CA 0.790 57.306 56.400 0.194 0.000 0.851 212 E CB -0.484 29.381 29.700 0.275 0.000 0.795 212 E HN 0.661 nan 8.360 nan 0.000 0.492 213 A N 2.156 125.037 122.820 0.101 0.000 1.908 213 A HA -0.138 3.962 4.320 -0.366 0.000 0.218 213 A C -0.316 177.234 177.584 -0.056 0.000 1.181 213 A CA 1.306 53.288 52.037 -0.091 0.000 0.627 213 A CB -1.448 17.420 19.000 -0.219 0.000 0.818 213 A HN 0.153 nan 8.150 nan 0.000 0.445 214 P HA -0.119 nan 4.420 nan 0.000 0.220 214 P C 1.012 178.283 177.300 -0.049 0.000 1.148 214 P CA 1.138 64.189 63.100 -0.081 0.000 0.803 214 P CB -0.079 31.576 31.700 -0.075 0.000 0.782 215 K N -1.446 118.928 120.400 -0.043 0.000 2.281 215 K HA -0.141 3.959 4.320 -0.366 0.000 0.203 215 K C 0.845 177.371 176.600 -0.123 0.000 1.046 215 K CA 1.324 57.530 56.287 -0.135 0.000 0.938 215 K CB -0.399 31.918 32.500 -0.305 0.000 0.737 215 K HN 0.340 nan 8.250 nan 0.000 0.458 216 Y N -0.174 120.239 120.300 0.188 0.000 2.555 216 Y HA 0.223 4.553 4.550 -0.366 0.000 0.259 216 Y C 1.066 176.912 175.900 -0.090 0.000 1.179 216 Y CA -0.099 58.179 58.100 0.297 0.000 1.230 216 Y CB 0.699 39.176 38.460 0.028 0.000 1.146 216 Y HN 0.136 nan 8.280 nan 0.000 0.526 217 G N 1.456 110.116 108.800 -0.234 0.000 2.246 217 G HA2 -0.294 3.447 3.960 -0.366 0.000 0.273 217 G HA3 -0.294 3.447 3.960 -0.366 0.000 0.273 217 G C -0.319 174.295 174.900 -0.477 0.000 1.055 217 G CA 0.145 44.708 45.100 -0.894 0.000 0.851 217 G HN 0.389 nan 8.290 nan 0.000 0.500 218 I N -0.057 120.326 120.570 -0.312 0.000 2.466 218 I HA 0.303 4.253 4.170 -0.366 0.000 0.289 218 I C -0.673 175.330 176.117 -0.190 0.000 1.026 218 I CA -1.112 59.992 61.300 -0.326 0.000 1.078 218 I CB 1.853 39.520 38.000 -0.555 0.000 1.249 218 I HN -0.081 nan 8.210 nan 0.000 0.429 219 N N 5.255 123.906 118.700 -0.082 0.000 2.462 219 N HA 0.241 4.761 4.740 -0.366 0.000 0.242 219 N C -0.701 174.872 175.510 0.105 0.000 1.010 219 N CA -0.375 52.676 53.050 0.003 0.000 0.939 219 N CB 1.343 39.817 38.487 -0.021 0.000 1.127 219 N HN 0.460 nan 8.380 nan 0.000 0.509 220 Q N 1.433 121.262 119.800 0.048 0.000 2.333 220 Q HA 0.354 4.475 4.340 -0.366 0.000 0.265 220 Q C -0.534 175.362 176.000 -0.175 0.000 0.989 220 Q CA -0.720 55.071 55.803 -0.021 0.000 0.842 220 Q CB 0.828 29.509 28.738 -0.095 0.000 1.262 220 Q HN 0.584 nan 8.270 nan 0.000 0.451 221 S N 1.927 117.289 115.700 -0.564 0.000 2.592 221 S HA 0.276 4.526 4.470 -0.366 0.000 0.271 221 S C 0.635 175.014 174.600 -0.369 0.000 1.326 221 S CA 0.056 57.725 58.200 -0.885 0.000 1.024 221 S CB 1.184 63.534 63.200 -1.417 0.000 0.921 221 S HN 0.749 nan 8.310 nan 0.000 0.527 222 S N 0.023 115.550 115.700 -0.288 0.000 2.511 222 S HA 0.232 4.482 4.470 -0.366 0.000 0.214 222 S C -0.023 174.605 174.600 0.046 0.000 0.997 222 S CA -0.461 57.715 58.200 -0.041 0.000 0.908 222 S CB -0.685 62.558 63.200 0.070 0.000 0.803 222 S HN 0.981 nan 8.310 nan 0.000 0.504 223 Y N -2.860 117.364 120.300 -0.127 0.000 2.562 223 Y HA 0.702 5.003 4.550 -0.414 0.000 0.345 223 Y C 0.418 176.267 175.900 -0.086 0.000 1.045 223 Y CA -2.170 55.890 58.100 -0.066 0.000 1.028 223 Y CB 0.266 38.702 38.460 -0.040 0.000 1.297 223 Y HN -0.125 nan 8.280 nan 0.000 0.463 224 F N 1.961 121.885 119.950 -0.043 0.000 2.126 224 F HA -0.150 4.316 4.527 -0.100 0.000 0.299 224 F C 1.631 177.309 175.800 -0.204 0.000 1.096 224 F CA 1.881 59.787 58.000 -0.156 0.000 1.255 224 F CB 0.217 39.145 39.000 -0.121 0.000 0.997 224 F HN 0.527 nan 8.300 nan 0.000 0.479 225 M N -0.247 119.390 119.600 0.063 0.000 2.494 225 M HA 0.008 4.268 4.480 -0.366 0.000 0.232 225 M C 1.769 177.972 176.300 -0.163 0.000 1.137 225 M CA 0.422 55.735 55.300 0.022 0.000 1.012 225 M CB -0.926 31.800 32.600 0.209 0.000 1.567 225 M HN 0.304 nan 8.290 nan 0.000 0.486 226 E N 0.191 119.952 120.200 -0.731 0.000 2.077 226 E HA -0.192 3.939 4.350 -0.366 0.000 0.193 226 E C 0.618 177.095 176.600 -0.206 0.000 0.989 226 E CA 1.332 57.226 56.400 -0.844 0.000 0.800 226 E CB 0.318 29.135 29.700 -1.472 0.000 0.746 226 E HN 0.379 nan 8.360 nan 0.000 0.452 227 Y N -0.591 119.463 120.300 -0.409 0.000 2.467 227 Y HA 0.274 4.613 4.550 -0.351 0.000 0.250 227 Y C -0.174 175.555 175.900 -0.284 0.000 1.155 227 Y CA -0.393 57.507 58.100 -0.334 0.000 1.249 227 Y CB 0.823 39.052 38.460 -0.384 0.000 1.146 227 Y HN -0.195 nan 8.280 nan 0.000 0.524 228 V N 0.732 120.574 119.914 -0.120 0.000 2.448 228 V HA 0.234 4.135 4.120 -0.366 0.000 0.295 228 V C 0.559 176.617 176.094 -0.060 0.000 1.025 228 V CA -0.637 61.583 62.300 -0.133 0.000 0.859 228 V CB 1.856 33.531 31.823 -0.247 0.000 0.988 228 V HN 0.062 nan 8.190 nan 0.000 0.431 229 N N 2.853 121.526 118.700 -0.045 0.000 2.349 229 N HA 0.034 4.555 4.740 -0.366 0.000 0.180 229 N C 0.590 176.087 175.510 -0.022 0.000 1.024 229 N CA 1.199 54.237 53.050 -0.021 0.000 0.869 229 N CB 0.520 39.000 38.487 -0.012 0.000 1.022 229 N HN 0.865 nan 8.380 nan 0.000 0.433 230 T N -1.965 112.560 114.554 -0.049 0.000 2.883 230 T HA 0.562 4.692 4.350 -0.366 0.000 0.301 230 T C -1.010 173.635 174.700 -0.092 0.000 1.158 230 T CA -0.897 61.170 62.100 -0.055 0.000 1.007 230 T CB 1.635 70.466 68.868 -0.061 0.000 1.186 230 T HN -0.103 nan 8.240 nan 0.000 0.499 231 I N 1.978 122.514 120.570 -0.057 0.000 2.447 231 I HA 0.574 4.524 4.170 -0.366 0.000 0.287 231 I C -0.119 175.984 176.117 -0.023 0.000 1.023 231 I CA -0.536 60.739 61.300 -0.042 0.000 1.083 231 I CB 1.559 39.587 38.000 0.047 0.000 1.245 231 I HN 0.904 nan 8.210 nan 0.000 0.434 232 S N 3.901 119.566 115.700 -0.059 0.000 2.503 232 S HA 0.443 4.694 4.470 -0.366 0.000 0.301 232 S C 0.167 174.874 174.600 0.178 0.000 1.087 232 S CA -0.610 57.628 58.200 0.064 0.000 1.042 232 S CB 1.341 64.612 63.200 0.118 0.000 1.043 232 S HN 0.649 nan 8.310 nan 0.000 0.489 233 D N 1.550 122.047 120.400 0.161 0.000 2.358 233 D HA 0.135 4.556 4.640 -0.366 0.000 0.224 233 D C -0.349 176.039 176.300 0.146 0.000 1.123 233 D CA -0.220 53.871 54.000 0.151 0.000 0.833 233 D CB 0.000 40.863 40.800 0.104 0.000 0.946 233 D HN 0.150 nan 8.370 nan 0.000 0.505 234 K N 0.719 121.234 120.400 0.193 0.000 2.347 234 K HA 0.305 4.406 4.320 -0.366 0.000 0.262 234 K C -0.544 176.132 176.600 0.127 0.000 1.052 234 K CA -0.869 55.501 56.287 0.139 0.000 0.946 234 K CB 0.752 33.327 32.500 0.125 0.000 1.220 234 K HN 0.196 nan 8.250 nan 0.000 0.450 235 L N 4.939 126.197 121.223 0.059 0.000 2.369 235 L HA 0.335 4.455 4.340 -0.366 0.000 0.279 235 L C -2.300 174.497 176.870 -0.123 0.000 1.108 235 L CA -1.910 52.924 54.840 -0.010 0.000 0.852 235 L CB 0.170 42.235 42.059 0.009 0.000 1.169 235 L HN 0.402 nan 8.230 nan 0.000 0.452 236 P HA 0.116 nan 4.420 nan 0.000 0.267 236 P C 0.323 177.531 177.300 -0.155 0.000 1.205 236 P CA 0.082 63.027 63.100 -0.259 0.000 0.765 236 P CB 0.969 32.420 31.700 -0.416 0.000 0.828 237 A N 3.975 126.733 122.820 -0.103 0.000 1.986 237 A HA -0.276 3.824 4.320 -0.366 0.000 0.220 237 A C 2.023 179.560 177.584 -0.079 0.000 1.171 237 A CA 1.935 53.928 52.037 -0.073 0.000 0.640 237 A CB -0.984 17.986 19.000 -0.050 0.000 0.811 237 A HN 0.753 nan 8.150 nan 0.000 0.451 238 Q N -0.420 119.329 119.800 -0.085 0.000 2.119 238 Q HA -0.119 4.002 4.340 -0.366 0.000 0.201 238 Q C 1.977 177.910 176.000 -0.111 0.000 0.972 238 Q CA 1.699 57.460 55.803 -0.071 0.000 0.847 238 Q CB -0.511 28.203 28.738 -0.040 0.000 0.903 238 Q HN 0.646 nan 8.270 nan 0.000 0.433 239 I N 1.802 122.276 120.570 -0.159 0.000 2.202 239 I HA -0.209 3.741 4.170 -0.366 0.000 0.242 239 I C 2.684 178.664 176.117 -0.229 0.000 1.091 239 I CA 0.955 62.093 61.300 -0.269 0.000 1.368 239 I CB -0.558 37.279 38.000 -0.273 0.000 1.058 239 I HN 0.307 nan 8.210 nan 0.000 0.410 240 A N 0.909 123.641 122.820 -0.147 0.000 1.986 240 A HA -0.256 3.844 4.320 -0.366 0.000 0.220 240 A C 2.204 179.743 177.584 -0.075 0.000 1.171 240 A CA 1.881 53.862 52.037 -0.093 0.000 0.640 240 A CB -0.508 18.456 19.000 -0.061 0.000 0.811 240 A HN 0.409 nan 8.150 nan 0.000 0.451 241 K N -0.827 119.523 120.400 -0.083 0.000 2.400 241 K HA 0.256 4.357 4.320 -0.366 0.000 0.194 241 K C -0.175 176.382 176.600 -0.070 0.000 1.033 241 K CA -0.251 55.995 56.287 -0.068 0.000 1.021 241 K CB -0.100 32.368 32.500 -0.053 0.000 0.808 241 K HN 0.412 nan 8.250 nan 0.000 0.505 242 L N 2.639 123.814 121.223 -0.081 0.000 2.540 242 L HA -0.054 4.067 4.340 -0.366 0.000 0.276 242 L C -0.049 176.844 176.870 0.038 0.000 1.212 242 L CA 0.450 55.277 54.840 -0.022 0.000 0.893 242 L CB 0.067 42.056 42.059 -0.118 0.000 1.138 242 L HN 0.010 nan 8.230 nan 0.000 0.491 243 K N 1.299 121.725 120.400 0.043 0.000 2.562 243 K HA 0.477 4.578 4.320 -0.366 0.000 0.267 243 K C -1.011 175.388 176.600 -0.335 0.000 0.938 243 K CA -1.137 55.088 56.287 -0.104 0.000 0.840 243 K CB 1.885 34.253 32.500 -0.220 0.000 1.390 243 K HN 0.521 nan 8.250 nan 0.000 0.428 244 N N 0.343 118.734 118.700 -0.515 0.000 2.700 244 N HA 0.210 4.730 4.740 -0.366 0.000 0.242 244 N C -0.746 174.762 175.510 -0.004 0.000 1.541 244 N CA -0.318 52.481 53.050 -0.418 0.000 0.764 244 N CB 0.889 38.780 38.487 -0.994 0.000 1.319 244 N HN 0.652 nan 8.380 nan 0.000 0.518 245 D N 0.601 121.019 120.400 0.030 0.000 2.178 245 D HA -0.141 4.280 4.640 -0.366 0.000 0.201 245 D C 1.648 177.952 176.300 0.007 0.000 0.980 245 D CA 0.933 54.981 54.000 0.080 0.000 0.842 245 D CB 0.406 41.332 40.800 0.210 0.000 0.948 245 D HN 0.587 nan 8.370 nan 0.000 0.472 246 K N 0.687 121.088 120.400 0.002 0.000 2.009 246 K HA -0.175 3.926 4.320 -0.366 0.000 0.210 246 K C 1.294 177.859 176.600 -0.058 0.000 1.049 246 K CA 1.595 57.874 56.287 -0.012 0.000 0.929 246 K CB 0.107 32.606 32.500 -0.002 0.000 0.714 246 K HN -0.088 nan 8.250 nan 0.000 0.440 247 D N 0.574 120.945 120.400 -0.048 0.000 2.149 247 D HA -0.129 4.292 4.640 -0.366 0.000 0.201 247 D C 1.893 177.952 176.300 -0.401 0.000 0.972 247 D CA 0.653 54.587 54.000 -0.110 0.000 0.835 247 D CB -0.134 40.721 40.800 0.091 0.000 0.966 247 D HN 0.167 nan 8.370 nan 0.000 0.476 248 L N 1.481 122.354 121.223 -0.584 0.000 2.046 248 L HA -0.146 3.975 4.340 -0.366 0.000 0.208 248 L C 1.888 178.448 176.870 -0.517 0.000 1.077 248 L CA 1.754 56.048 54.840 -0.911 0.000 0.747 248 L CB -0.413 40.943 42.059 -1.171 0.000 0.896 248 L HN -0.066 nan 8.230 nan 0.000 0.432 249 E N -0.967 119.088 120.200 -0.241 0.000 2.118 249 E HA -0.284 3.847 4.350 -0.366 0.000 0.195 249 E C 2.248 178.771 176.600 -0.128 0.000 0.992 249 E CA 1.120 57.480 56.400 -0.067 0.000 0.804 249 E CB -0.143 29.569 29.700 0.020 0.000 0.741 249 E HN 0.262 nan 8.360 nan 0.000 0.458 250 R N 0.914 121.313 120.500 -0.168 0.000 2.081 250 R HA -0.060 4.060 4.340 -0.366 0.000 0.235 250 R C 1.990 178.150 176.300 -0.233 0.000 1.131 250 R CA 1.565 57.576 56.100 -0.149 0.000 0.960 250 R CB -0.241 29.989 30.300 -0.117 0.000 0.856 250 R HN 0.173 nan 8.270 nan 0.000 0.436 251 M N -0.762 118.560 119.600 -0.463 0.000 2.175 251 M HA -0.112 4.149 4.480 -0.366 0.000 0.264 251 M C 2.043 178.087 176.300 -0.426 0.000 1.063 251 M CA 1.218 56.033 55.300 -0.808 0.000 1.119 251 M CB -0.077 31.672 32.600 -1.418 0.000 1.377 251 M HN -0.026 nan 8.290 nan 0.000 0.415 252 V N 0.613 120.348 119.914 -0.298 0.000 2.343 252 V HA -0.245 3.656 4.120 -0.366 0.000 0.247 252 V C 2.068 178.136 176.094 -0.043 0.000 1.051 252 V CA 1.831 64.055 62.300 -0.128 0.000 1.036 252 V CB -0.706 31.076 31.823 -0.068 0.000 0.654 252 V HN 0.479 nan 8.190 nan 0.000 0.451 253 E N -0.142 120.029 120.200 -0.048 0.000 2.058 253 E HA -0.206 3.925 4.350 -0.366 0.000 0.194 253 E C 2.258 178.886 176.600 0.047 0.000 0.997 253 E CA 1.708 58.106 56.400 -0.002 0.000 0.801 253 E CB -0.254 29.440 29.700 -0.009 0.000 0.746 253 E HN 0.465 nan 8.360 nan 0.000 0.450 254 V N 1.417 121.374 119.914 0.072 0.000 2.295 254 V HA -0.269 3.631 4.120 -0.366 0.000 0.246 254 V C 2.268 178.492 176.094 0.216 0.000 1.049 254 V CA 1.618 64.025 62.300 0.177 0.000 1.024 254 V CB -0.422 31.596 31.823 0.324 0.000 0.648 254 V HN 0.257 nan 8.190 nan 0.000 0.447 255 I N -0.148 120.552 120.570 0.218 0.000 2.163 255 I HA -0.268 3.683 4.170 -0.366 0.000 0.243 255 I C 2.569 178.799 176.117 0.188 0.000 1.085 255 I CA 1.801 63.225 61.300 0.206 0.000 1.347 255 I CB -0.427 37.663 38.000 0.150 0.000 1.044 255 I HN 0.380 nan 8.210 nan 0.000 0.408 256 E N 0.803 121.070 120.200 0.112 0.000 2.072 256 E HA -0.193 3.938 4.350 -0.366 0.000 0.191 256 E C 2.366 179.011 176.600 0.075 0.000 0.985 256 E CA 1.180 57.626 56.400 0.076 0.000 0.801 256 E CB -0.195 29.526 29.700 0.034 0.000 0.750 256 E HN 0.519 nan 8.360 nan 0.000 0.452 257 A N 1.312 124.186 122.820 0.089 0.000 1.883 257 A HA -0.222 3.878 4.320 -0.366 0.000 0.217 257 A C 2.017 179.653 177.584 0.086 0.000 1.186 257 A CA 1.373 53.454 52.037 0.074 0.000 0.624 257 A CB -0.889 18.161 19.000 0.083 0.000 0.822 257 A HN 0.366 nan 8.150 nan 0.000 0.444 258 F N 1.629 121.588 119.950 0.016 0.000 2.091 258 F HA -0.254 4.054 4.527 -0.365 0.000 0.299 258 F C 1.903 177.701 175.800 -0.004 0.000 1.103 258 F CA 2.277 60.280 58.000 0.005 0.000 1.228 258 F CB -0.289 38.713 39.000 0.003 0.000 0.984 258 F HN 0.222 nan 8.300 nan 0.000 0.477 259 N N 0.468 119.163 118.700 -0.008 0.000 2.381 259 N HA -0.091 4.430 4.740 -0.366 0.000 0.182 259 N C 1.704 177.127 175.510 -0.145 0.000 1.025 259 N CA 0.851 53.832 53.050 -0.114 0.000 0.888 259 N CB -0.379 38.132 38.487 0.039 0.000 0.965 259 N HN 0.429 nan 8.380 nan 0.000 0.438 260 R N -0.369 120.072 120.500 -0.098 0.000 2.276 260 R HA 0.068 4.188 4.340 -0.366 0.000 0.203 260 R C 0.877 177.106 176.300 -0.118 0.000 1.017 260 R CA 0.638 56.687 56.100 -0.085 0.000 1.010 260 R CB 0.193 30.468 30.300 -0.042 0.000 0.900 260 R HN 0.250 nan 8.270 nan 0.000 0.469 261 G N 1.203 109.888 108.800 -0.192 0.000 2.179 261 G HA2 -0.231 3.510 3.960 -0.366 0.000 0.220 261 G HA3 -0.231 3.510 3.960 -0.366 0.000 0.220 261 G C -0.235 174.592 174.900 -0.121 0.000 0.990 261 G CA -0.060 44.926 45.100 -0.190 0.000 0.646 261 G HN 0.364 nan 8.290 nan 0.000 0.517 262 D N 0.819 121.172 120.400 -0.078 0.000 2.412 262 D HA 0.223 4.643 4.640 -0.366 0.000 0.257 262 D C 1.309 177.613 176.300 0.006 0.000 1.217 262 D CA 0.027 54.015 54.000 -0.019 0.000 0.897 262 D CB 0.678 41.486 40.800 0.012 0.000 1.132 262 D HN 0.109 nan 8.370 nan 0.000 0.493 263 K N 1.719 122.123 120.400 0.007 0.000 2.444 263 K HA -0.017 4.083 4.320 -0.366 0.000 0.193 263 K C 1.571 178.194 176.600 0.039 0.000 1.024 263 K CA 0.137 56.438 56.287 0.023 0.000 1.077 263 K CB -0.026 32.479 32.500 0.008 0.000 0.833 263 K HN 0.410 nan 8.250 nan 0.000 0.517 264 S N -0.316 115.408 115.700 0.041 0.000 2.562 264 S HA 0.025 4.275 4.470 -0.366 0.000 0.221 264 S C 0.929 175.563 174.600 0.058 0.000 0.975 264 S CA -0.208 58.017 58.200 0.041 0.000 0.918 264 S CB -0.540 62.680 63.200 0.034 0.000 0.772 264 S HN 0.028 nan 8.310 nan 0.000 0.531 265 V N -1.024 118.942 119.914 0.087 0.000 3.074 265 V HA 0.944 4.845 4.120 -0.366 0.000 0.314 265 V C -0.628 175.554 176.094 0.146 0.000 1.117 265 V CA -0.275 62.088 62.300 0.105 0.000 1.014 265 V CB 1.514 33.419 31.823 0.137 0.000 1.057 265 V HN 0.420 nan 8.190 nan 0.000 0.438 266 T N -0.780 113.820 114.554 0.076 0.000 2.933 266 T HA 0.745 4.875 4.350 -0.366 0.000 0.305 266 T C -0.769 173.797 174.700 -0.223 0.000 1.092 266 T CA -0.505 61.629 62.100 0.056 0.000 1.008 266 T CB 1.067 69.948 68.868 0.021 0.000 1.102 266 T HN 1.094 nan 8.240 nan 0.000 0.469 267 c N 2.289 120.563 118.600 -0.543 0.000 2.634 267 c HA 1.016 5.367 4.570 -0.366 0.000 0.313 267 c C 0.250 174.061 174.090 -0.465 0.000 1.198 267 c CA -0.419 55.432 56.329 -0.797 0.000 1.605 267 c CB 1.374 42.964 42.510 -1.533 0.000 2.196 267 c HN 1.333 nan 8.230 nan 0.000 0.486 268 S N 0.000 115.517 115.700 -0.305 0.000 2.498 268 S HA 0.000 4.250 4.470 -0.366 0.000 0.327 268 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 268 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517