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 1f21_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQVEIFTDGS ALGNPGPGGY GAILRYRGRE KTFSAGYTRT TNNRMELMAA DATA SEQUENCE IVALEALKEH AEVILSTDSQ YVRQGITQWI HNWKKRGWKT ADKKPVKNVD DATA SEQUENCE LWQRLDAALG QHQIKWEWVK GHAGHPENER ADELARAAAM NPTLEDTGYQ DATA SEQUENCE VE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.751 176.600 0.252 0.000 0.988 3 K CA 0.000 56.426 56.287 0.232 0.000 0.838 3 K CB 0.000 32.662 32.500 0.271 0.000 1.064 4 Q N 0.220 120.116 119.800 0.160 0.000 2.312 4 Q HA 0.582 4.940 4.340 0.030 0.000 0.236 4 Q C -0.216 175.847 176.000 0.105 0.000 0.965 4 Q CA -1.156 54.686 55.803 0.066 0.000 0.894 4 Q CB 1.665 30.410 28.738 0.012 0.000 1.225 4 Q HN 0.067 nan 8.270 nan 0.000 0.478 5 V N 1.638 121.514 119.914 -0.062 0.000 2.398 5 V HA 0.205 4.343 4.120 0.030 0.000 0.286 5 V C -0.398 175.622 176.094 -0.123 0.000 1.026 5 V CA -0.593 61.657 62.300 -0.084 0.000 0.868 5 V CB 1.356 33.031 31.823 -0.246 0.000 0.982 5 V HN 0.701 nan 8.190 nan 0.000 0.443 6 E N 4.918 125.072 120.200 -0.077 0.000 2.156 6 E HA 0.608 4.976 4.350 0.030 0.000 0.279 6 E C -1.035 175.382 176.600 -0.305 0.000 0.965 6 E CA -0.341 55.922 56.400 -0.229 0.000 0.789 6 E CB 2.088 31.728 29.700 -0.100 0.000 1.098 6 E HN 0.541 nan 8.360 nan 0.000 0.397 7 I N 3.351 123.604 120.570 -0.529 0.000 2.509 7 I HA 0.406 4.595 4.170 0.030 0.000 0.293 7 I C -1.007 174.740 176.117 -0.617 0.000 1.020 7 I CA -0.831 60.243 61.300 -0.375 0.000 1.088 7 I CB 1.121 38.959 38.000 -0.271 0.000 1.267 7 I HN 0.416 nan 8.210 nan 0.000 0.430 8 F N 3.045 123.011 119.950 0.027 0.000 2.536 8 F HA 0.514 5.058 4.527 0.028 0.000 0.322 8 F C 0.203 176.054 175.800 0.085 0.000 1.144 8 F CA -0.673 57.359 58.000 0.053 0.000 0.924 8 F CB 2.223 41.261 39.000 0.063 0.000 1.181 8 F HN 0.329 nan 8.300 nan 0.000 0.438 9 T N -0.894 113.802 114.554 0.237 0.000 2.906 9 T HA 0.766 5.134 4.350 0.030 0.000 0.295 9 T C -1.643 173.187 174.700 0.217 0.000 1.061 9 T CA -0.625 61.600 62.100 0.209 0.000 1.000 9 T CB 2.748 71.708 68.868 0.154 0.000 1.103 9 T HN 0.465 nan 8.240 nan 0.000 0.486 10 D N -0.779 119.750 120.400 0.215 0.000 2.654 10 D HA 0.668 5.327 4.640 0.030 0.000 0.231 10 D C -0.823 175.601 176.300 0.208 0.000 1.239 10 D CA -0.074 54.049 54.000 0.205 0.000 0.790 10 D CB 2.195 43.118 40.800 0.204 0.000 1.480 10 D HN 1.096 nan 8.370 nan 0.000 0.442 11 G N -0.062 108.845 108.800 0.178 0.000 2.696 11 G HA2 0.670 4.648 3.960 0.030 0.000 0.295 11 G HA3 0.670 4.648 3.960 0.030 0.000 0.295 11 G C -1.336 173.636 174.900 0.120 0.000 1.398 11 G CA -0.435 44.769 45.100 0.172 0.000 0.920 11 G HN 0.682 nan 8.290 nan 0.000 0.492 12 S N -1.179 114.581 115.700 0.100 0.000 2.588 12 S HA 0.920 5.409 4.470 0.030 0.000 0.269 12 S C -0.655 173.971 174.600 0.043 0.000 1.157 12 S CA -0.241 57.997 58.200 0.063 0.000 0.824 12 S CB 1.578 64.819 63.200 0.067 0.000 1.126 12 S HN 2.304 nan 8.310 nan 0.000 0.464 13 A N 0.289 123.120 122.820 0.017 0.000 2.556 13 A HA 0.805 5.143 4.320 0.030 0.000 0.294 13 A C -0.365 177.216 177.584 -0.004 0.000 1.091 13 A CA -0.926 51.111 52.037 -0.001 0.000 0.704 13 A CB 0.955 19.935 19.000 -0.034 0.000 1.300 13 A HN 0.911 nan 8.150 nan 0.000 0.406 14 L N 1.015 122.232 121.223 -0.009 0.000 2.700 14 L HA 0.441 4.800 4.340 0.030 0.000 0.234 14 L C 0.931 177.791 176.870 -0.016 0.000 1.156 14 L CA 0.615 55.450 54.840 -0.007 0.000 0.946 14 L CB -0.005 42.053 42.059 -0.003 0.000 1.216 14 L HN 0.885 nan 8.230 nan 0.000 0.493 15 G N -0.921 107.862 108.800 -0.029 0.000 2.606 15 G HA2 0.124 4.102 3.960 0.030 0.000 0.300 15 G HA3 0.124 4.102 3.960 0.030 0.000 0.300 15 G C -1.044 173.827 174.900 -0.048 0.000 1.360 15 G CA -0.472 44.608 45.100 -0.033 0.000 0.783 15 G HN -0.018 nan 8.290 nan 0.000 0.484 16 N N 0.361 119.037 118.700 -0.039 0.000 2.433 16 N HA 0.305 5.063 4.740 0.030 0.000 0.270 16 N C -2.421 173.078 175.510 -0.018 0.000 1.354 16 N CA -0.750 52.279 53.050 -0.033 0.000 0.889 16 N CB 1.016 39.499 38.487 -0.006 0.000 1.285 16 N HN 0.385 nan 8.380 nan 0.000 0.503 17 P HA 0.651 nan 4.420 nan 0.000 0.311 17 P C -0.789 176.423 177.300 -0.146 0.000 1.419 17 P CA -0.366 62.604 63.100 -0.217 0.000 1.121 17 P CB 2.663 34.051 31.700 -0.519 0.000 1.471 18 G N 0.860 109.568 108.800 -0.153 0.000 2.682 18 G HA2 0.581 4.559 3.960 0.030 0.000 0.303 18 G HA3 0.581 4.559 3.960 0.030 0.000 0.303 18 G C -3.328 171.530 174.900 -0.071 0.000 1.341 18 G CA -1.233 43.817 45.100 -0.084 0.000 0.784 18 G HN 0.283 nan 8.290 nan 0.000 0.497 19 P HA 0.418 nan 4.420 nan 0.000 0.268 19 P C 0.210 177.513 177.300 0.005 0.000 1.204 19 P CA 0.371 63.468 63.100 -0.006 0.000 0.768 19 P CB 1.334 33.032 31.700 -0.003 0.000 0.842 20 G N 0.720 109.546 108.800 0.044 0.000 2.708 20 G HA2 0.749 4.727 3.960 0.030 0.000 0.289 20 G HA3 0.749 4.727 3.960 0.030 0.000 0.289 20 G C -1.216 173.755 174.900 0.118 0.000 1.416 20 G CA -0.727 44.409 45.100 0.060 0.000 0.829 20 G HN 0.677 nan 8.290 nan 0.000 0.480 21 G N -1.644 107.224 108.800 0.114 0.000 2.608 21 G HA2 0.739 4.718 3.960 0.030 0.000 0.291 21 G HA3 0.739 4.718 3.960 0.030 0.000 0.291 21 G C -1.673 173.320 174.900 0.154 0.000 1.425 21 G CA -0.410 44.751 45.100 0.100 0.000 0.787 21 G HN 1.456 nan 8.290 nan 0.000 0.484 22 Y N -1.596 118.792 120.300 0.147 0.000 2.576 22 Y HA 0.870 5.437 4.550 0.028 0.000 0.346 22 Y C 0.046 176.023 175.900 0.128 0.000 1.018 22 Y CA -1.648 56.530 58.100 0.129 0.000 1.050 22 Y CB 1.856 40.395 38.460 0.132 0.000 1.280 22 Y HN 0.935 nan 8.280 nan 0.000 0.474 23 G N 0.341 109.365 108.800 0.374 0.000 2.687 23 G HA2 0.740 4.718 3.960 0.030 0.000 0.301 23 G HA3 0.740 4.718 3.960 0.030 0.000 0.301 23 G C -1.960 173.147 174.900 0.344 0.000 1.416 23 G CA -0.662 44.616 45.100 0.297 0.000 1.005 23 G HN 1.148 nan 8.290 nan 0.000 0.509 24 A N 1.902 124.945 122.820 0.372 0.000 2.422 24 A HA 0.831 5.169 4.320 0.030 0.000 0.302 24 A C -1.025 176.767 177.584 0.348 0.000 1.041 24 A CA -0.547 51.690 52.037 0.334 0.000 0.708 24 A CB 1.258 20.435 19.000 0.294 0.000 1.257 24 A HN 0.685 nan 8.150 nan 0.000 0.414 25 I N 2.649 123.406 120.570 0.312 0.000 2.436 25 I HA 0.394 4.582 4.170 0.030 0.000 0.289 25 I C -0.850 175.458 176.117 0.319 0.000 1.010 25 I CA -0.338 61.138 61.300 0.292 0.000 1.098 25 I CB 1.711 39.864 38.000 0.255 0.000 1.266 25 I HN 0.477 nan 8.210 nan 0.000 0.434 26 L N 6.416 127.801 121.223 0.269 0.000 2.341 26 L HA 0.618 4.977 4.340 0.030 0.000 0.278 26 L C -0.295 176.692 176.870 0.195 0.000 1.005 26 L CA -0.679 54.287 54.840 0.211 0.000 0.818 26 L CB 1.892 44.085 42.059 0.223 0.000 1.259 26 L HN 0.584 nan 8.230 nan 0.000 0.418 27 R N 3.057 123.672 120.500 0.192 0.000 2.480 27 R HA 0.517 4.875 4.340 0.030 0.000 0.306 27 R C -2.007 174.424 176.300 0.219 0.000 0.958 27 R CA -0.528 55.685 56.100 0.189 0.000 0.861 27 R CB 1.858 32.289 30.300 0.218 0.000 1.171 27 R HN 0.655 nan 8.270 nan 0.000 0.445 28 Y N 3.183 123.505 120.300 0.036 0.000 2.479 28 Y HA 0.215 4.772 4.550 0.013 0.000 0.338 28 Y C -0.445 175.465 175.900 0.016 0.000 1.055 28 Y CA -1.054 57.056 58.100 0.017 0.000 1.023 28 Y CB 1.331 39.797 38.460 0.010 0.000 1.287 28 Y HN 0.789 nan 8.280 nan 0.000 0.447 29 R N 4.124 124.286 120.500 -0.564 0.000 3.109 29 R HA -0.210 4.148 4.340 0.030 0.000 0.241 29 R C 0.841 177.007 176.300 -0.225 0.000 0.882 29 R CA 1.554 57.355 56.100 -0.499 0.000 0.604 29 R CB -1.517 28.332 30.300 -0.751 0.000 1.040 29 R HN 1.576 nan 8.270 nan 0.000 0.480 30 G N -1.001 107.735 108.800 -0.106 0.000 2.304 30 G HA2 -0.428 3.550 3.960 0.030 0.000 0.252 30 G HA3 -0.428 3.550 3.960 0.030 0.000 0.252 30 G C 0.150 175.038 174.900 -0.020 0.000 1.014 30 G CA 0.669 45.740 45.100 -0.049 0.000 0.619 30 G HN 0.607 nan 8.290 nan 0.000 0.525 31 R N 0.427 120.918 120.500 -0.016 0.000 2.782 31 R HA 0.824 5.182 4.340 0.030 0.000 0.258 31 R C -0.103 176.226 176.300 0.048 0.000 1.055 31 R CA -0.572 55.533 56.100 0.009 0.000 1.065 31 R CB 1.125 31.426 30.300 0.001 0.000 1.172 31 R HN 0.348 nan 8.270 nan 0.000 0.510 32 E N 0.283 120.505 120.200 0.036 0.000 2.266 32 E HA 0.358 4.727 4.350 0.030 0.000 0.268 32 E C -1.326 175.285 176.600 0.017 0.000 0.879 32 E CA -0.707 55.722 56.400 0.049 0.000 0.762 32 E CB 1.726 31.445 29.700 0.031 0.000 1.199 32 E HN 0.286 nan 8.360 nan 0.000 0.422 33 K N 1.555 121.970 120.400 0.024 0.000 2.316 33 K HA 0.520 4.859 4.320 0.030 0.000 0.251 33 K C -1.476 175.038 176.600 -0.143 0.000 0.934 33 K CA -0.512 55.722 56.287 -0.088 0.000 0.802 33 K CB 2.011 34.480 32.500 -0.052 0.000 1.171 33 K HN 0.455 nan 8.250 nan 0.000 0.426 34 T N 2.726 117.072 114.554 -0.346 0.000 2.876 34 T HA 0.561 4.929 4.350 0.030 0.000 0.289 34 T C -1.270 173.119 174.700 -0.518 0.000 1.014 34 T CA -0.523 61.431 62.100 -0.244 0.000 0.986 34 T CB 0.513 69.318 68.868 -0.105 0.000 1.021 34 T HN 0.302 nan 8.240 nan 0.000 0.458 35 F N 1.145 121.168 119.950 0.120 0.000 2.556 35 F HA 0.739 5.276 4.527 0.017 0.000 0.314 35 F C 0.414 176.329 175.800 0.192 0.000 1.106 35 F CA -0.737 57.368 58.000 0.174 0.000 0.911 35 F CB 2.341 41.486 39.000 0.241 0.000 1.190 35 F HN 0.520 nan 8.300 nan 0.000 0.448 36 S N 1.959 117.782 115.700 0.205 0.000 2.548 36 S HA 0.894 5.382 4.470 0.030 0.000 0.278 36 S C -1.669 172.704 174.600 -0.379 0.000 1.150 36 S CA -0.260 57.845 58.200 -0.158 0.000 0.907 36 S CB 1.339 64.494 63.200 -0.075 0.000 1.108 36 S HN 1.203 nan 8.310 nan 0.000 0.459 37 A N 2.292 124.599 122.820 -0.855 0.000 2.604 37 A HA 0.878 5.216 4.320 0.030 0.000 0.295 37 A C -0.245 177.064 177.584 -0.459 0.000 1.067 37 A CA -0.249 51.466 52.037 -0.537 0.000 0.683 37 A CB 1.212 20.002 19.000 -0.349 0.000 1.281 37 A HN 1.374 nan 8.150 nan 0.000 0.407 38 G N -0.220 108.389 108.800 -0.319 0.000 2.452 38 G HA2 0.626 4.605 3.960 0.030 0.000 0.324 38 G HA3 0.626 4.605 3.960 0.030 0.000 0.324 38 G C -1.559 173.170 174.900 -0.285 0.000 1.214 38 G CA -0.379 44.622 45.100 -0.166 0.000 0.947 38 G HN 0.501 nan 8.290 nan 0.000 0.478 39 Y N 0.079 120.365 120.300 -0.023 0.000 2.429 39 Y HA 0.357 4.925 4.550 0.029 0.000 0.342 39 Y C 1.781 177.665 175.900 -0.025 0.000 1.004 39 Y CA -0.365 57.731 58.100 -0.007 0.000 1.075 39 Y CB 2.564 41.032 38.460 0.013 0.000 1.214 39 Y HN 0.660 nan 8.280 nan 0.000 0.455 40 T N -1.242 113.374 114.554 0.105 0.000 2.985 40 T HA 0.012 4.380 4.350 0.030 0.000 0.266 40 T C 0.644 175.356 174.700 0.019 0.000 1.076 40 T CA 0.623 62.749 62.100 0.043 0.000 1.135 40 T CB 0.115 68.999 68.868 0.026 0.000 0.890 40 T HN 0.537 nan 8.240 nan 0.000 0.480 41 R N 0.210 120.718 120.500 0.013 0.000 2.569 41 R HA 0.510 4.868 4.340 0.030 0.000 0.293 41 R C -1.423 174.729 176.300 -0.246 0.000 1.186 41 R CA -0.170 55.870 56.100 -0.100 0.000 0.956 41 R CB 1.683 31.953 30.300 -0.050 0.000 1.196 41 R HN 0.226 nan 8.270 nan 0.000 0.444 42 T N 0.697 115.045 114.554 -0.345 0.000 2.648 42 T HA 0.493 4.861 4.350 0.030 0.000 0.304 42 T C -1.282 173.192 174.700 -0.376 0.000 1.312 42 T CA -0.133 61.717 62.100 -0.417 0.000 1.023 42 T CB 1.528 70.283 68.868 -0.189 0.000 1.612 42 T HN 0.607 nan 8.240 nan 0.000 0.487 43 T N -0.440 113.971 114.554 -0.238 0.000 2.916 43 T HA 0.492 4.861 4.350 0.030 0.000 0.292 43 T C 0.920 175.563 174.700 -0.094 0.000 1.064 43 T CA -0.828 61.183 62.100 -0.148 0.000 1.011 43 T CB 1.482 70.294 68.868 -0.093 0.000 1.152 43 T HN 0.503 nan 8.240 nan 0.000 0.510 44 N N 1.044 119.700 118.700 -0.074 0.000 2.069 44 N HA -0.141 4.617 4.740 0.030 0.000 0.191 44 N C 1.601 177.072 175.510 -0.066 0.000 1.031 44 N CA 1.578 54.601 53.050 -0.045 0.000 0.852 44 N CB -0.388 38.080 38.487 -0.032 0.000 1.018 44 N HN 0.655 nan 8.380 nan 0.000 0.423 45 N N 0.667 119.268 118.700 -0.164 0.000 2.166 45 N HA -0.072 4.687 4.740 0.030 0.000 0.186 45 N C 1.795 177.223 175.510 -0.138 0.000 1.019 45 N CA 0.644 53.507 53.050 -0.311 0.000 0.856 45 N CB 0.015 37.967 38.487 -0.891 0.000 0.993 45 N HN 0.221 nan 8.380 nan 0.000 0.426 46 R N 0.141 120.575 120.500 -0.110 0.000 2.092 46 R HA 0.027 4.385 4.340 0.030 0.000 0.231 46 R C 1.942 178.193 176.300 -0.082 0.000 1.119 46 R CA 0.959 57.010 56.100 -0.083 0.000 0.970 46 R CB -0.035 30.218 30.300 -0.079 0.000 0.864 46 R HN 0.251 nan 8.270 nan 0.000 0.440 47 M N 0.322 119.897 119.600 -0.042 0.000 2.254 47 M HA -0.078 4.420 4.480 0.030 0.000 0.265 47 M C 1.706 178.048 176.300 0.070 0.000 1.066 47 M CA 1.528 56.849 55.300 0.035 0.000 1.123 47 M CB -0.540 32.109 32.600 0.082 0.000 1.388 47 M HN 0.126 nan 8.290 nan 0.000 0.425 48 E N 0.180 120.419 120.200 0.066 0.000 2.077 48 E HA -0.199 4.169 4.350 0.030 0.000 0.193 48 E C 1.961 178.605 176.600 0.073 0.000 0.989 48 E CA 0.919 57.384 56.400 0.108 0.000 0.800 48 E CB -0.117 29.672 29.700 0.150 0.000 0.746 48 E HN 0.170 nan 8.360 nan 0.000 0.452 49 L N 0.298 121.525 121.223 0.007 0.000 2.056 49 L HA -0.108 4.250 4.340 0.030 0.000 0.207 49 L C 2.300 179.094 176.870 -0.127 0.000 1.078 49 L CA 1.525 56.295 54.840 -0.116 0.000 0.749 49 L CB -0.387 41.505 42.059 -0.277 0.000 0.901 49 L HN 0.172 nan 8.230 nan 0.000 0.433 50 M N -0.781 118.733 119.600 -0.142 0.000 2.159 50 M HA -0.131 4.367 4.480 0.030 0.000 0.263 50 M C 2.159 178.233 176.300 -0.376 0.000 1.063 50 M CA 1.873 57.031 55.300 -0.236 0.000 1.110 50 M CB -0.535 31.936 32.600 -0.215 0.000 1.374 50 M HN 0.247 nan 8.290 nan 0.000 0.411 51 A N -0.332 122.352 122.820 -0.227 0.000 1.883 51 A HA -0.031 4.307 4.320 0.030 0.000 0.217 51 A C 2.357 179.863 177.584 -0.131 0.000 1.186 51 A CA 2.164 54.091 52.037 -0.184 0.000 0.624 51 A CB -1.425 17.632 19.000 0.095 0.000 0.822 51 A HN 0.627 nan 8.150 nan 0.000 0.444 52 A N -0.317 122.481 122.820 -0.037 0.000 1.930 52 A HA -0.012 4.327 4.320 0.030 0.000 0.217 52 A C 2.122 179.673 177.584 -0.055 0.000 1.175 52 A CA 1.374 53.420 52.037 0.015 0.000 0.627 52 A CB -0.565 18.539 19.000 0.174 0.000 0.815 52 A HN 0.493 nan 8.150 nan 0.000 0.443 53 I N -0.472 120.040 120.570 -0.097 0.000 2.127 53 I HA -0.233 3.956 4.170 0.030 0.000 0.241 53 I C 2.368 178.376 176.117 -0.181 0.000 1.075 53 I CA 1.305 62.539 61.300 -0.110 0.000 1.334 53 I CB -0.362 37.563 38.000 -0.126 0.000 1.040 53 I HN 0.153 nan 8.210 nan 0.000 0.405 54 V N 0.979 120.716 119.914 -0.294 0.000 2.343 54 V HA -0.305 3.833 4.120 0.030 0.000 0.247 54 V C 2.683 178.509 176.094 -0.446 0.000 1.051 54 V CA 2.018 64.096 62.300 -0.369 0.000 1.036 54 V CB -1.022 30.497 31.823 -0.505 0.000 0.654 54 V HN 0.508 nan 8.190 nan 0.000 0.451 55 A N -0.292 122.314 122.820 -0.357 0.000 1.902 55 A HA -0.149 4.189 4.320 0.030 0.000 0.217 55 A C 2.191 179.605 177.584 -0.285 0.000 1.181 55 A CA 1.797 53.634 52.037 -0.334 0.000 0.623 55 A CB -0.519 18.392 19.000 -0.149 0.000 0.818 55 A HN 0.507 nan 8.150 nan 0.000 0.443 56 L N -0.820 120.276 121.223 -0.211 0.000 2.156 56 L HA -0.135 4.223 4.340 0.030 0.000 0.208 56 L C 2.387 179.189 176.870 -0.114 0.000 1.095 56 L CA 1.223 55.959 54.840 -0.173 0.000 0.770 56 L CB -0.464 41.544 42.059 -0.086 0.000 0.914 56 L HN 0.444 nan 8.230 nan 0.000 0.439 57 E N 0.180 120.303 120.200 -0.129 0.000 2.347 57 E HA -0.133 4.236 4.350 0.030 0.000 0.196 57 E C 2.171 178.706 176.600 -0.109 0.000 1.008 57 E CA 0.763 57.111 56.400 -0.087 0.000 0.852 57 E CB -0.036 29.610 29.700 -0.091 0.000 0.783 57 E HN 0.481 nan 8.360 nan 0.000 0.505 58 A N 0.958 123.649 122.820 -0.215 0.000 2.119 58 A HA -0.019 4.319 4.320 0.030 0.000 0.217 58 A C 1.081 178.632 177.584 -0.055 0.000 1.153 58 A CA 0.267 52.201 52.037 -0.172 0.000 0.692 58 A CB -0.251 18.516 19.000 -0.389 0.000 0.799 58 A HN 0.094 nan 8.150 nan 0.000 0.458 59 L N 0.594 121.770 121.223 -0.077 0.000 2.369 59 L HA 0.139 4.497 4.340 0.030 0.000 0.279 59 L C 0.776 177.672 176.870 0.042 0.000 1.108 59 L CA -0.541 54.268 54.840 -0.053 0.000 0.852 59 L CB 0.622 42.566 42.059 -0.192 0.000 1.169 59 L HN 0.073 nan 8.230 nan 0.000 0.452 60 K N 2.716 123.133 120.400 0.028 0.000 2.374 60 K HA 0.112 4.451 4.320 0.030 0.000 0.196 60 K C 0.098 176.707 176.600 0.015 0.000 1.023 60 K CA 0.243 56.549 56.287 0.032 0.000 1.103 60 K CB 0.288 32.803 32.500 0.025 0.000 0.848 60 K HN 0.753 nan 8.250 nan 0.000 0.528 61 E N -0.975 119.240 120.200 0.025 0.000 2.390 61 E HA 0.263 4.631 4.350 0.030 0.000 0.277 61 E C -1.159 175.505 176.600 0.106 0.000 0.939 61 E CA -0.858 55.516 56.400 -0.043 0.000 0.769 61 E CB 0.657 30.302 29.700 -0.091 0.000 1.251 61 E HN 0.132 nan 8.360 nan 0.000 0.450 62 H N 0.630 119.725 119.070 0.041 0.000 3.001 62 H HA 0.409 4.988 4.556 0.038 0.000 0.334 62 H C -0.277 175.122 175.328 0.117 0.000 1.034 62 H CA 0.162 56.238 56.048 0.047 0.000 1.420 62 H CB 0.736 30.464 29.762 -0.057 0.000 1.405 62 H HN 0.643 nan 8.280 nan 0.000 0.593 63 A N 2.604 125.676 122.820 0.419 0.000 2.569 63 A HA 0.361 4.699 4.320 0.030 0.000 0.290 63 A C -0.824 176.788 177.584 0.046 0.000 1.136 63 A CA -0.956 51.135 52.037 0.090 0.000 0.710 63 A CB 1.493 20.410 19.000 -0.138 0.000 1.303 63 A HN 0.786 nan 8.150 nan 0.000 0.413 64 E N 0.540 120.714 120.200 -0.043 0.000 2.081 64 E HA 0.479 4.847 4.350 0.030 0.000 0.281 64 E C -1.197 175.322 176.600 -0.134 0.000 0.986 64 E CA -0.299 56.064 56.400 -0.063 0.000 0.796 64 E CB 1.521 31.199 29.700 -0.036 0.000 1.085 64 E HN 0.343 nan 8.360 nan 0.000 0.398 65 V N 4.654 124.455 119.914 -0.188 0.000 2.628 65 V HA 0.351 4.490 4.120 0.030 0.000 0.306 65 V C -0.236 175.672 176.094 -0.310 0.000 1.045 65 V CA -0.863 61.269 62.300 -0.279 0.000 0.905 65 V CB 1.877 33.474 31.823 -0.377 0.000 0.997 65 V HN 0.577 nan 8.190 nan 0.000 0.436 66 I N 5.268 125.644 120.570 -0.324 0.000 2.405 66 I HA 0.415 4.603 4.170 0.030 0.000 0.280 66 I C -0.464 175.371 176.117 -0.469 0.000 1.027 66 I CA -0.220 60.870 61.300 -0.351 0.000 1.161 66 I CB 1.365 39.214 38.000 -0.251 0.000 1.300 66 I HN 0.451 nan 8.210 nan 0.000 0.463 67 L N 5.708 126.590 121.223 -0.569 0.000 2.280 67 L HA 0.426 4.784 4.340 0.030 0.000 0.287 67 L C -0.037 176.592 176.870 -0.402 0.000 1.023 67 L CA 0.001 54.501 54.840 -0.568 0.000 0.819 67 L CB 1.022 42.592 42.059 -0.814 0.000 1.212 67 L HN 0.486 nan 8.230 nan 0.000 0.420 68 S N 2.886 118.389 115.700 -0.329 0.000 2.422 68 S HA 0.552 5.040 4.470 0.030 0.000 0.308 68 S C -0.303 174.335 174.600 0.065 0.000 1.097 68 S CA -0.380 57.747 58.200 -0.122 0.000 1.099 68 S CB 1.402 64.570 63.200 -0.053 0.000 0.976 68 S HN 0.679 nan 8.310 nan 0.000 0.471 69 T N 1.062 115.708 114.554 0.153 0.000 2.923 69 T HA 0.348 4.717 4.350 0.030 0.000 0.311 69 T C -0.776 174.093 174.700 0.280 0.000 1.183 69 T CA -0.770 61.481 62.100 0.251 0.000 1.020 69 T CB 1.256 70.322 68.868 0.331 0.000 1.165 69 T HN 0.559 nan 8.240 nan 0.000 0.482 70 D N 1.763 122.294 120.400 0.218 0.000 2.342 70 D HA 0.153 4.811 4.640 0.030 0.000 0.221 70 D C 0.594 176.990 176.300 0.161 0.000 1.101 70 D CA -0.189 53.913 54.000 0.169 0.000 0.837 70 D CB 0.095 40.954 40.800 0.098 0.000 0.938 70 D HN 0.272 nan 8.370 nan 0.000 0.508 71 S N 0.464 116.289 115.700 0.208 0.000 2.455 71 S HA 0.003 4.492 4.470 0.030 0.000 0.278 71 S C 1.095 175.747 174.600 0.086 0.000 1.216 71 S CA -0.438 57.862 58.200 0.167 0.000 1.055 71 S CB 1.063 64.391 63.200 0.212 0.000 0.939 71 S HN 0.321 nan 8.310 nan 0.000 0.494 72 Q N 4.502 124.329 119.800 0.046 0.000 2.119 72 Q HA -0.178 4.181 4.340 0.030 0.000 0.201 72 Q C 1.314 177.277 176.000 -0.062 0.000 0.972 72 Q CA 1.603 57.370 55.803 -0.060 0.000 0.847 72 Q CB -0.278 28.453 28.738 -0.013 0.000 0.903 72 Q HN 0.985 nan 8.270 nan 0.000 0.433 73 Y N 0.440 120.729 120.300 -0.018 0.000 2.128 73 Y HA -0.238 4.330 4.550 0.030 0.000 0.284 73 Y C 2.003 177.972 175.900 0.114 0.000 1.154 73 Y CA 1.667 59.830 58.100 0.105 0.000 1.149 73 Y CB -0.383 38.209 38.460 0.220 0.000 0.976 73 Y HN -0.032 nan 8.280 nan 0.000 0.505 74 V N 0.905 120.873 119.914 0.090 0.000 2.343 74 V HA -0.303 3.835 4.120 0.030 0.000 0.247 74 V C 2.534 178.430 176.094 -0.331 0.000 1.051 74 V CA 2.249 64.566 62.300 0.028 0.000 1.036 74 V CB -0.796 31.119 31.823 0.153 0.000 0.654 74 V HN 0.358 nan 8.190 nan 0.000 0.451 75 R N -0.088 119.998 120.500 -0.689 0.000 2.083 75 R HA -0.220 4.139 4.340 0.030 0.000 0.237 75 R C 2.381 178.032 176.300 -1.081 0.000 1.137 75 R CA 2.002 57.191 56.100 -1.517 0.000 0.951 75 R CB -0.249 29.075 30.300 -1.626 0.000 0.851 75 R HN 0.594 nan 8.270 nan 0.000 0.434 76 Q N -0.780 118.447 119.800 -0.954 0.000 2.084 76 Q HA -0.095 4.264 4.340 0.030 0.000 0.202 76 Q C 2.119 177.185 176.000 -1.556 0.000 0.978 76 Q CA 1.422 56.412 55.803 -1.356 0.000 0.844 76 Q CB -0.195 27.498 28.738 -1.742 0.000 0.898 76 Q HN 0.582 nan 8.270 nan 0.000 0.426 77 G N 1.427 109.561 108.800 -1.109 0.000 2.459 77 G HA2 -0.231 3.747 3.960 0.030 0.000 0.217 77 G HA3 -0.231 3.747 3.960 0.030 0.000 0.217 77 G C 1.414 175.902 174.900 -0.686 0.000 1.183 77 G CA 0.606 45.135 45.100 -0.953 0.000 0.776 77 G HN 0.157 nan 8.290 nan 0.000 0.552 78 I N 1.884 122.177 120.570 -0.461 0.000 2.179 78 I HA -0.130 4.059 4.170 0.030 0.000 0.242 78 I C 3.037 178.957 176.117 -0.328 0.000 1.088 78 I CA 2.132 63.223 61.300 -0.348 0.000 1.357 78 I CB -1.360 36.338 38.000 -0.503 0.000 1.051 78 I HN 0.415 nan 8.210 nan 0.000 0.409 79 T N -2.912 111.370 114.554 -0.453 0.000 3.037 79 T HA 0.068 4.436 4.350 0.030 0.000 0.251 79 T C 1.560 176.081 174.700 -0.298 0.000 1.079 79 T CA 0.337 62.249 62.100 -0.313 0.000 1.067 79 T CB 0.336 68.993 68.868 -0.352 0.000 0.948 79 T HN 0.376 nan 8.240 nan 0.000 0.496 80 Q N -1.489 117.982 119.800 -0.549 0.000 2.534 80 Q HA 0.252 4.610 4.340 0.030 0.000 0.252 80 Q C 1.463 177.054 176.000 -0.681 0.000 0.850 80 Q CA -0.133 55.347 55.803 -0.538 0.000 0.974 80 Q CB 0.457 28.770 28.738 -0.708 0.000 1.205 80 Q HN 0.439 nan 8.270 nan 0.000 0.593 81 W N 0.612 121.320 121.300 -0.986 0.000 2.644 81 W HA 0.277 4.955 4.660 0.030 0.000 0.279 81 W C 1.837 177.352 176.519 -1.674 0.000 1.164 81 W CA -0.111 56.321 57.345 -1.522 0.000 1.457 81 W CB -0.609 27.576 29.460 -2.126 0.000 1.087 81 W HN 0.023 nan 8.180 nan 0.000 0.573 82 I N 1.295 121.257 120.570 -1.013 0.000 2.194 82 I HA -0.391 3.798 4.170 0.030 0.000 0.246 82 I C 2.783 178.619 176.117 -0.468 0.000 1.093 82 I CA 2.120 63.062 61.300 -0.597 0.000 1.355 82 I CB -0.853 37.026 38.000 -0.201 0.000 1.046 82 I HN 0.092 nan 8.210 nan 0.000 0.413 83 H N 0.507 119.388 119.070 -0.315 0.000 2.387 83 H HA -0.106 4.468 4.556 0.030 0.000 0.299 83 H C 1.437 176.617 175.328 -0.245 0.000 1.090 83 H CA 1.424 57.339 56.048 -0.222 0.000 1.332 83 H CB -0.715 28.948 29.762 -0.164 0.000 1.386 83 H HN 0.395 nan 8.280 nan 0.000 0.516 84 N N 0.270 118.643 118.700 -0.544 0.000 2.300 84 N HA -0.099 4.659 4.740 0.030 0.000 0.179 84 N C 1.753 177.095 175.510 -0.279 0.000 1.016 84 N CA 0.598 53.442 53.050 -0.343 0.000 0.876 84 N CB -0.292 37.962 38.487 -0.389 0.000 0.979 84 N HN 0.398 nan 8.380 nan 0.000 0.432 85 W N 2.244 123.220 121.300 -0.540 0.000 2.338 85 W HA -0.024 4.654 4.660 0.029 0.000 0.304 85 W C 2.087 178.065 176.519 -0.901 0.000 1.212 85 W CA 0.623 57.536 57.345 -0.721 0.000 1.264 85 W CB -0.688 28.181 29.460 -0.985 0.000 1.142 85 W HN 0.144 nan 8.180 nan 0.000 0.512 86 K N 0.284 120.288 120.400 -0.660 0.000 2.097 86 K HA -0.170 4.168 4.320 0.030 0.000 0.206 86 K C 1.938 178.413 176.600 -0.209 0.000 1.049 86 K CA 1.516 57.505 56.287 -0.496 0.000 0.933 86 K CB -0.319 32.057 32.500 -0.206 0.000 0.717 86 K HN 0.061 nan 8.250 nan 0.000 0.442 87 K N 0.535 120.846 120.400 -0.149 0.000 2.147 87 K HA -0.117 4.221 4.320 0.030 0.000 0.205 87 K C 1.651 178.213 176.600 -0.063 0.000 1.049 87 K CA 1.176 57.418 56.287 -0.074 0.000 0.936 87 K CB -0.003 32.463 32.500 -0.057 0.000 0.722 87 K HN 0.087 nan 8.250 nan 0.000 0.446 88 R N -0.125 120.323 120.500 -0.087 0.000 2.356 88 R HA 0.083 4.441 4.340 0.030 0.000 0.234 88 R C 0.530 176.813 176.300 -0.029 0.000 0.929 88 R CA 0.376 56.446 56.100 -0.050 0.000 1.084 88 R CB 0.500 30.776 30.300 -0.040 0.000 1.105 88 R HN 0.293 nan 8.270 nan 0.000 0.515 89 G N 0.954 109.740 108.800 -0.023 0.000 2.221 89 G HA2 -0.269 3.710 3.960 0.030 0.000 0.265 89 G HA3 -0.269 3.710 3.960 0.030 0.000 0.265 89 G C -0.327 174.697 174.900 0.206 0.000 1.041 89 G CA 0.138 45.296 45.100 0.097 0.000 0.807 89 G HN 0.577 nan 8.290 nan 0.000 0.502 90 W N -2.220 119.068 121.300 -0.018 0.000 5.361 90 W HA -0.171 4.508 4.660 0.031 0.000 0.385 90 W C 0.641 177.053 176.519 -0.178 0.000 1.458 90 W CA 1.060 58.338 57.345 -0.111 0.000 0.922 90 W CB -1.321 28.084 29.460 -0.091 0.000 2.606 90 W HN 0.376 nan 8.180 nan 0.000 1.450 91 K N -0.422 119.970 120.400 -0.013 0.000 2.426 91 K HA 0.601 4.939 4.320 0.030 0.000 0.251 91 K C 0.648 177.202 176.600 -0.077 0.000 0.941 91 K CA -0.340 55.918 56.287 -0.049 0.000 0.808 91 K CB 1.394 33.885 32.500 -0.015 0.000 1.265 91 K HN -0.081 nan 8.250 nan 0.000 0.432 92 T N -1.795 112.705 114.554 -0.090 0.000 2.771 92 T HA 0.305 4.673 4.350 0.030 0.000 0.290 92 T C 1.498 176.173 174.700 -0.041 0.000 1.005 92 T CA -0.155 61.907 62.100 -0.065 0.000 0.944 92 T CB 0.646 69.466 68.868 -0.081 0.000 1.147 92 T HN 0.486 nan 8.240 nan 0.000 0.534 93 A N 0.820 123.619 122.820 -0.035 0.000 2.019 93 A HA -0.078 4.260 4.320 0.030 0.000 0.219 93 A C 1.716 179.284 177.584 -0.027 0.000 1.164 93 A CA 1.685 53.705 52.037 -0.029 0.000 0.644 93 A CB -1.114 17.869 19.000 -0.028 0.000 0.805 93 A HN 0.938 nan 8.150 nan 0.000 0.449 94 D N -2.020 118.361 120.400 -0.032 0.000 2.328 94 D HA 0.041 4.699 4.640 0.030 0.000 0.226 94 D C 0.435 176.718 176.300 -0.029 0.000 1.066 94 D CA 0.194 54.177 54.000 -0.029 0.000 0.861 94 D CB -0.025 40.756 40.800 -0.030 0.000 0.912 94 D HN 0.176 nan 8.370 nan 0.000 0.521 95 K N -0.680 119.702 120.400 -0.030 0.000 3.341 95 K HA -0.176 4.162 4.320 0.030 0.000 0.305 95 K C -0.293 176.288 176.600 -0.031 0.000 1.270 95 K CA 0.564 56.836 56.287 -0.026 0.000 0.897 95 K CB -1.756 30.733 32.500 -0.018 0.000 1.264 95 K HN 0.444 nan 8.250 nan 0.000 0.468 96 K N 0.872 121.246 120.400 -0.043 0.000 2.118 96 K HA 0.274 4.612 4.320 0.030 0.000 0.264 96 K C -2.405 174.158 176.600 -0.063 0.000 1.000 96 K CA -1.895 54.362 56.287 -0.050 0.000 0.929 96 K CB 0.655 33.121 32.500 -0.055 0.000 1.021 96 K HN -0.206 nan 8.250 nan 0.000 0.463 97 P HA -0.051 nan 4.420 nan 0.000 0.266 97 P C -0.445 176.782 177.300 -0.123 0.000 1.195 97 P CA -0.203 62.857 63.100 -0.067 0.000 0.768 97 P CB 0.412 32.077 31.700 -0.059 0.000 0.838 98 V N 3.685 123.483 119.914 -0.194 0.000 2.788 98 V HA -0.103 4.035 4.120 0.030 0.000 0.307 98 V C 1.160 177.124 176.094 -0.217 0.000 1.069 98 V CA 0.255 62.326 62.300 -0.382 0.000 1.173 98 V CB -0.228 31.100 31.823 -0.824 0.000 0.925 98 V HN 0.527 nan 8.190 nan 0.000 0.492 99 K N 5.223 125.524 120.400 -0.165 0.000 2.484 99 K HA -0.026 4.312 4.320 0.030 0.000 0.280 99 K C 0.735 177.420 176.600 0.142 0.000 1.013 99 K CA 0.252 56.536 56.287 -0.004 0.000 1.029 99 K CB -0.073 32.459 32.500 0.054 0.000 0.902 99 K HN 0.811 nan 8.250 nan 0.000 0.481 100 N N 1.840 120.609 118.700 0.115 0.000 2.747 100 N HA -0.207 4.552 4.740 0.030 0.000 0.249 100 N C 0.661 176.280 175.510 0.181 0.000 1.107 100 N CA 0.862 53.996 53.050 0.141 0.000 0.707 100 N CB -1.663 36.945 38.487 0.202 0.000 1.054 100 N HN 0.444 nan 8.380 nan 0.000 0.555 101 V N 1.084 121.047 119.914 0.083 0.000 2.392 101 V HA -0.291 3.847 4.120 0.030 0.000 0.249 101 V C 2.235 178.260 176.094 -0.116 0.000 1.059 101 V CA 2.801 65.094 62.300 -0.010 0.000 1.051 101 V CB -0.114 31.642 31.823 -0.111 0.000 0.658 101 V HN 0.512 nan 8.190 nan 0.000 0.455 102 D N -0.126 120.219 120.400 -0.093 0.000 2.104 102 D HA -0.259 4.399 4.640 0.030 0.000 0.194 102 D C 2.022 178.265 176.300 -0.096 0.000 0.994 102 D CA 2.195 56.130 54.000 -0.108 0.000 0.830 102 D CB -0.722 40.032 40.800 -0.077 0.000 0.959 102 D HN 0.516 nan 8.370 nan 0.000 0.452 103 L N -1.527 119.644 121.223 -0.088 0.000 2.131 103 L HA 0.020 4.378 4.340 0.030 0.000 0.206 103 L C 2.713 179.522 176.870 -0.101 0.000 1.087 103 L CA 0.635 55.395 54.840 -0.133 0.000 0.767 103 L CB -0.500 41.434 42.059 -0.207 0.000 0.917 103 L HN 0.050 nan 8.230 nan 0.000 0.441 104 W N 0.562 121.875 121.300 0.021 0.000 2.363 104 W HA -0.170 4.508 4.660 0.031 0.000 0.296 104 W C 2.731 179.248 176.519 -0.004 0.000 1.212 104 W CA 0.661 58.075 57.345 0.116 0.000 1.260 104 W CB -0.104 29.546 29.460 0.317 0.000 1.131 104 W HN 0.158 nan 8.180 nan 0.000 0.530 105 Q N -0.136 119.620 119.800 -0.074 0.000 2.123 105 Q HA -0.165 4.193 4.340 0.030 0.000 0.199 105 Q C 2.244 178.220 176.000 -0.040 0.000 0.966 105 Q CA 1.147 56.819 55.803 -0.218 0.000 0.845 105 Q CB -0.332 28.108 28.738 -0.496 0.000 0.907 105 Q HN 0.299 nan 8.270 nan 0.000 0.439 106 R N 0.538 121.018 120.500 -0.034 0.000 2.092 106 R HA -0.144 4.214 4.340 0.030 0.000 0.231 106 R C 2.182 178.504 176.300 0.036 0.000 1.119 106 R CA 0.781 56.873 56.100 -0.013 0.000 0.970 106 R CB -0.128 30.148 30.300 -0.040 0.000 0.864 106 R HN 0.193 nan 8.270 nan 0.000 0.440 107 L N 1.208 122.476 121.223 0.074 0.000 2.046 107 L HA -0.140 4.218 4.340 0.030 0.000 0.208 107 L C 1.584 178.580 176.870 0.210 0.000 1.077 107 L CA 2.138 57.061 54.840 0.138 0.000 0.747 107 L CB -0.639 41.523 42.059 0.172 0.000 0.896 107 L HN 0.152 nan 8.230 nan 0.000 0.432 108 D N -0.778 119.772 120.400 0.250 0.000 2.144 108 D HA -0.141 4.517 4.640 0.030 0.000 0.199 108 D C 2.119 178.518 176.300 0.166 0.000 0.984 108 D CA 1.251 55.406 54.000 0.258 0.000 0.834 108 D CB 0.058 41.056 40.800 0.329 0.000 0.955 108 D HN 0.462 nan 8.370 nan 0.000 0.465 109 A N 0.225 123.111 122.820 0.111 0.000 1.930 109 A HA 0.107 4.446 4.320 0.030 0.000 0.217 109 A C 2.287 179.910 177.584 0.065 0.000 1.175 109 A CA 1.761 53.838 52.037 0.068 0.000 0.627 109 A CB -0.789 18.232 19.000 0.035 0.000 0.815 109 A HN 0.277 nan 8.150 nan 0.000 0.443 110 A N -0.519 122.350 122.820 0.081 0.000 2.014 110 A HA 0.152 4.490 4.320 0.030 0.000 0.218 110 A C 2.061 179.734 177.584 0.148 0.000 1.163 110 A CA 1.126 53.216 52.037 0.088 0.000 0.652 110 A CB -0.400 18.635 19.000 0.058 0.000 0.808 110 A HN 0.460 nan 8.150 nan 0.000 0.449 111 L N -0.982 120.339 121.223 0.165 0.000 1.984 111 L HA 0.048 4.407 4.340 0.030 0.000 0.207 111 L C 2.629 179.575 176.870 0.127 0.000 1.111 111 L CA 0.836 55.795 54.840 0.199 0.000 0.770 111 L CB -1.256 40.959 42.059 0.259 0.000 0.900 111 L HN 0.395 nan 8.230 nan 0.000 0.441 112 G N -0.813 108.040 108.800 0.088 0.000 3.484 112 G HA2 -0.336 3.642 3.960 0.030 0.000 0.219 112 G HA3 -0.336 3.642 3.960 0.030 0.000 0.219 112 G C 1.314 176.153 174.900 -0.102 0.000 1.084 112 G CA 1.132 46.245 45.100 0.020 0.000 0.668 112 G HN 0.515 nan 8.290 nan 0.000 0.678 113 Q N -1.122 118.533 119.800 -0.241 0.000 2.281 113 Q HA 0.085 4.443 4.340 0.030 0.000 0.215 113 Q C -0.057 175.557 176.000 -0.644 0.000 0.867 113 Q CA -0.157 55.341 55.803 -0.509 0.000 0.940 113 Q CB 0.397 28.790 28.738 -0.575 0.000 1.111 113 Q HN 0.589 nan 8.270 nan 0.000 0.513 114 H N -0.097 118.920 119.070 -0.087 0.000 2.731 114 H HA 0.333 4.904 4.556 0.026 0.000 0.368 114 H C -0.884 174.399 175.328 -0.075 0.000 1.168 114 H CA -0.589 55.412 56.048 -0.078 0.000 1.181 114 H CB 1.284 30.990 29.762 -0.093 0.000 1.743 114 H HN 0.080 nan 8.280 nan 0.000 0.547 115 Q N 1.799 121.633 119.800 0.056 0.000 2.421 115 Q HA 0.390 4.748 4.340 0.030 0.000 0.242 115 Q C -0.304 175.656 176.000 -0.067 0.000 1.024 115 Q CA -0.195 55.606 55.803 -0.004 0.000 0.891 115 Q CB 0.712 29.444 28.738 -0.010 0.000 1.222 115 Q HN 0.335 nan 8.270 nan 0.000 0.483 116 I N 2.432 122.942 120.570 -0.100 0.000 2.354 116 I HA 0.288 4.476 4.170 0.030 0.000 0.292 116 I C -0.070 175.886 176.117 -0.267 0.000 0.989 116 I CA -0.636 60.490 61.300 -0.289 0.000 1.188 116 I CB 1.317 39.017 38.000 -0.500 0.000 1.342 116 I HN 0.297 nan 8.210 nan 0.000 0.457 117 K N 6.790 127.001 120.400 -0.316 0.000 2.281 117 K HA 0.299 4.637 4.320 0.030 0.000 0.272 117 K C -1.527 174.842 176.600 -0.384 0.000 1.048 117 K CA -0.511 55.641 56.287 -0.226 0.000 0.898 117 K CB 0.720 33.129 32.500 -0.153 0.000 1.128 117 K HN 0.417 nan 8.250 nan 0.000 0.460 118 W N 3.010 124.078 121.300 -0.385 0.000 2.316 118 W HA 0.220 4.901 4.660 0.035 0.000 0.311 118 W C -0.050 175.955 176.519 -0.856 0.000 1.217 118 W CA -0.434 56.454 57.345 -0.763 0.000 1.199 118 W CB 0.918 29.647 29.460 -1.218 0.000 1.202 118 W HN 0.414 nan 8.180 nan 0.000 0.528 119 E N 2.513 122.398 120.200 -0.524 0.000 2.102 119 E HA 0.146 4.514 4.350 0.030 0.000 0.263 119 E C -1.308 175.141 176.600 -0.252 0.000 0.894 119 E CA -0.706 55.498 56.400 -0.328 0.000 0.746 119 E CB 0.633 30.246 29.700 -0.144 0.000 1.129 119 E HN 0.400 nan 8.360 nan 0.000 0.416 120 W N 4.661 126.016 121.300 0.092 0.000 2.422 120 W HA 0.214 4.893 4.660 0.032 0.000 0.349 120 W C 0.445 176.968 176.519 0.008 0.000 1.062 120 W CA -0.941 56.435 57.345 0.051 0.000 1.497 120 W CB 0.308 29.780 29.460 0.020 0.000 1.407 120 W HN 0.228 nan 8.180 nan 0.000 0.393 121 V N 0.806 120.810 119.914 0.149 0.000 2.785 121 V HA 0.429 4.567 4.120 0.030 0.000 0.300 121 V C 0.622 176.716 176.094 -0.001 0.000 1.062 121 V CA -0.772 61.498 62.300 -0.050 0.000 1.029 121 V CB 1.838 33.425 31.823 -0.393 0.000 1.024 121 V HN 0.560 nan 8.190 nan 0.000 0.477 122 K N 2.829 123.218 120.400 -0.020 0.000 2.167 122 K HA 0.461 4.799 4.320 0.030 0.000 0.214 122 K C 1.043 177.643 176.600 0.001 0.000 1.024 122 K CA 0.892 57.191 56.287 0.020 0.000 0.951 122 K CB -0.255 32.274 32.500 0.048 0.000 0.907 122 K HN 0.961 nan 8.250 nan 0.000 0.459 123 G N -1.481 107.339 108.800 0.034 0.000 2.601 123 G HA2 0.174 4.152 3.960 0.030 0.000 0.317 123 G HA3 0.174 4.152 3.960 0.030 0.000 0.317 123 G C -0.373 174.618 174.900 0.152 0.000 1.246 123 G CA -0.366 44.752 45.100 0.029 0.000 1.012 123 G HN 0.338 nan 8.290 nan 0.000 0.494 124 H N -0.234 118.908 119.070 0.121 0.000 2.436 124 H HA 0.183 4.758 4.556 0.031 0.000 0.294 124 H C 2.023 177.456 175.328 0.175 0.000 1.048 124 H CA 0.183 56.317 56.048 0.142 0.000 1.353 124 H CB 0.305 30.120 29.762 0.089 0.000 1.414 124 H HN 0.499 nan 8.280 nan 0.000 0.536 125 A N 0.927 123.903 122.820 0.260 0.000 2.561 125 A HA 0.273 4.612 4.320 0.030 0.000 0.251 125 A C 1.497 179.145 177.584 0.106 0.000 1.062 125 A CA 0.841 52.970 52.037 0.152 0.000 0.761 125 A CB -0.777 18.287 19.000 0.107 0.000 0.986 125 A HN 0.670 nan 8.150 nan 0.000 0.510 126 G N 2.129 110.922 108.800 -0.011 0.000 2.159 126 G HA2 -0.229 3.749 3.960 0.030 0.000 0.256 126 G HA3 -0.229 3.749 3.960 0.030 0.000 0.256 126 G C 0.007 174.661 174.900 -0.411 0.000 0.977 126 G CA 0.807 45.790 45.100 -0.196 0.000 0.652 126 G HN 1.268 nan 8.290 nan 0.000 0.531 127 H N -0.007 119.092 119.070 0.048 0.000 2.380 127 H HA 0.351 4.925 4.556 0.030 0.000 0.231 127 H C -1.408 173.896 175.328 -0.039 0.000 1.415 127 H CA -1.121 54.950 56.048 0.039 0.000 1.433 127 H CB 1.456 31.290 29.762 0.120 0.000 1.544 127 H HN 0.174 nan 8.280 nan 0.000 0.503 128 P HA -0.159 nan 4.420 nan 0.000 0.217 128 P C 0.844 178.040 177.300 -0.175 0.000 1.150 128 P CA 1.135 64.173 63.100 -0.104 0.000 0.832 128 P CB 0.690 32.324 31.700 -0.111 0.000 0.787 129 E N 0.068 120.080 120.200 -0.313 0.000 2.106 129 E HA -0.139 4.229 4.350 0.030 0.000 0.192 129 E C 1.890 178.373 176.600 -0.195 0.000 0.984 129 E CA 1.159 57.285 56.400 -0.456 0.000 0.806 129 E CB -0.896 28.005 29.700 -1.331 0.000 0.750 129 E HN 0.352 nan 8.360 nan 0.000 0.458 130 N N 0.415 119.089 118.700 -0.043 0.000 2.188 130 N HA -0.174 4.584 4.740 0.030 0.000 0.184 130 N C 1.645 177.125 175.510 -0.050 0.000 1.018 130 N CA 1.217 54.331 53.050 0.106 0.000 0.858 130 N CB -0.062 38.563 38.487 0.230 0.000 0.989 130 N HN 0.061 nan 8.380 nan 0.000 0.426 131 E N 1.480 121.527 120.200 -0.254 0.000 2.077 131 E HA -0.152 4.216 4.350 0.030 0.000 0.193 131 E C 1.882 178.315 176.600 -0.279 0.000 0.989 131 E CA 1.238 57.272 56.400 -0.610 0.000 0.800 131 E CB -0.070 29.335 29.700 -0.491 0.000 0.746 131 E HN 0.257 nan 8.360 nan 0.000 0.452 132 R N -0.460 119.948 120.500 -0.154 0.000 2.092 132 R HA 0.003 4.362 4.340 0.030 0.000 0.231 132 R C 2.185 178.471 176.300 -0.024 0.000 1.119 132 R CA 1.239 57.289 56.100 -0.084 0.000 0.970 132 R CB -0.369 29.881 30.300 -0.082 0.000 0.864 132 R HN 0.242 nan 8.270 nan 0.000 0.440 133 A N 0.680 123.509 122.820 0.015 0.000 1.933 133 A HA -0.219 4.120 4.320 0.030 0.000 0.218 133 A C 1.783 179.423 177.584 0.095 0.000 1.175 133 A CA 1.924 54.017 52.037 0.093 0.000 0.628 133 A CB -0.660 18.437 19.000 0.162 0.000 0.814 133 A HN 0.516 nan 8.150 nan 0.000 0.444 134 D N -0.446 119.998 120.400 0.073 0.000 2.117 134 D HA -0.155 4.504 4.640 0.030 0.000 0.197 134 D C 1.924 178.261 176.300 0.061 0.000 0.987 134 D CA 1.590 55.653 54.000 0.104 0.000 0.829 134 D CB -0.161 40.743 40.800 0.173 0.000 0.961 134 D HN 0.582 nan 8.370 nan 0.000 0.460 135 E N -0.233 119.974 120.200 0.012 0.000 2.077 135 E HA -0.160 4.208 4.350 0.030 0.000 0.193 135 E C 2.422 179.030 176.600 0.014 0.000 0.989 135 E CA 0.618 57.022 56.400 0.007 0.000 0.800 135 E CB -0.134 29.555 29.700 -0.018 0.000 0.746 135 E HN 0.405 nan 8.360 nan 0.000 0.452 136 L N 0.639 121.874 121.223 0.020 0.000 2.046 136 L HA -0.198 4.160 4.340 0.030 0.000 0.208 136 L C 2.628 179.508 176.870 0.016 0.000 1.077 136 L CA 1.176 56.026 54.840 0.017 0.000 0.747 136 L CB -0.477 41.606 42.059 0.040 0.000 0.896 136 L HN 0.116 nan 8.230 nan 0.000 0.432 137 A N -0.013 122.838 122.820 0.052 0.000 1.902 137 A HA -0.197 4.141 4.320 0.030 0.000 0.217 137 A C 2.386 179.992 177.584 0.035 0.000 1.181 137 A CA 1.488 53.560 52.037 0.058 0.000 0.623 137 A CB -0.459 18.610 19.000 0.115 0.000 0.818 137 A HN 0.321 nan 8.150 nan 0.000 0.443 138 R N -0.620 119.904 120.500 0.039 0.000 2.092 138 R HA -0.032 4.326 4.340 0.030 0.000 0.231 138 R C 2.447 178.752 176.300 0.009 0.000 1.119 138 R CA 1.085 57.202 56.100 0.029 0.000 0.970 138 R CB -0.415 29.907 30.300 0.037 0.000 0.864 138 R HN 0.513 nan 8.270 nan 0.000 0.440 139 A N 1.247 124.067 122.820 -0.001 0.000 1.930 139 A HA -0.073 4.266 4.320 0.030 0.000 0.217 139 A C 2.346 179.913 177.584 -0.028 0.000 1.175 139 A CA 1.572 53.600 52.037 -0.014 0.000 0.627 139 A CB -0.501 18.488 19.000 -0.018 0.000 0.815 139 A HN 0.378 nan 8.150 nan 0.000 0.443 140 A N -0.165 122.630 122.820 -0.042 0.000 1.930 140 A HA 0.211 4.549 4.320 0.030 0.000 0.217 140 A C 2.440 179.997 177.584 -0.044 0.000 1.175 140 A CA 1.837 53.831 52.037 -0.071 0.000 0.627 140 A CB -0.876 18.047 19.000 -0.128 0.000 0.815 140 A HN 1.026 nan 8.150 nan 0.000 0.443 141 A N -0.675 122.137 122.820 -0.014 0.000 2.015 141 A HA -0.022 4.317 4.320 0.030 0.000 0.219 141 A C 2.105 179.686 177.584 -0.006 0.000 1.163 141 A CA 1.547 53.586 52.037 0.003 0.000 0.646 141 A CB -0.495 18.515 19.000 0.017 0.000 0.806 141 A HN 0.529 nan 8.150 nan 0.000 0.448 142 M N -0.734 118.860 119.600 -0.010 0.000 2.558 142 M HA 0.073 4.571 4.480 0.030 0.000 0.255 142 M C -0.302 175.987 176.300 -0.019 0.000 1.113 142 M CA 0.506 55.799 55.300 -0.011 0.000 1.097 142 M CB 0.174 32.770 32.600 -0.008 0.000 1.426 142 M HN 0.170 nan 8.290 nan 0.000 0.488 143 N N 0.912 119.595 118.700 -0.029 0.000 2.697 143 N HA 0.276 5.035 4.740 0.030 0.000 0.253 143 N C -2.720 172.758 175.510 -0.053 0.000 1.604 143 N CA -0.731 52.297 53.050 -0.036 0.000 0.772 143 N CB 1.148 39.613 38.487 -0.037 0.000 1.267 143 N HN 0.052 nan 8.380 nan 0.000 0.510 144 P HA 0.248 nan 4.420 nan 0.000 0.278 144 P C 0.536 177.786 177.300 -0.085 0.000 1.238 144 P CA -0.058 62.999 63.100 -0.072 0.000 0.794 144 P CB 1.514 33.194 31.700 -0.034 0.000 0.955 145 T N -1.048 113.425 114.554 -0.135 0.000 2.966 145 T HA 0.240 4.608 4.350 0.030 0.000 0.254 145 T C 0.784 175.402 174.700 -0.137 0.000 0.961 145 T CA -0.049 61.981 62.100 -0.117 0.000 0.915 145 T CB -0.130 68.672 68.868 -0.111 0.000 1.186 145 T HN 0.166 nan 8.240 nan 0.000 0.505 146 L N 1.466 122.539 121.223 -0.251 0.000 2.375 146 L HA 0.603 4.962 4.340 0.030 0.000 0.268 146 L C 0.081 176.918 176.870 -0.056 0.000 1.058 146 L CA -1.061 53.628 54.840 -0.251 0.000 0.803 146 L CB 1.482 43.170 42.059 -0.618 0.000 1.212 146 L HN 0.201 nan 8.230 nan 0.000 0.451 147 E N 1.040 121.282 120.200 0.071 0.000 2.174 147 E HA 0.046 4.414 4.350 0.030 0.000 0.282 147 E C -1.140 175.657 176.600 0.328 0.000 0.992 147 E CA -0.674 55.829 56.400 0.171 0.000 0.803 147 E CB 1.190 30.952 29.700 0.103 0.000 1.090 147 E HN 0.432 nan 8.360 nan 0.000 0.396 148 D N 3.899 124.508 120.400 0.349 0.000 2.517 148 D HA 0.060 4.719 4.640 0.030 0.000 0.220 148 D C 0.406 176.794 176.300 0.146 0.000 1.158 148 D CA -0.012 54.106 54.000 0.196 0.000 0.992 148 D CB 0.537 41.337 40.800 0.001 0.000 1.058 148 D HN 0.400 nan 8.370 nan 0.000 0.516 149 T N 1.155 115.786 114.554 0.127 0.000 2.833 149 T HA -0.074 4.294 4.350 0.030 0.000 0.269 149 T C 1.791 176.527 174.700 0.061 0.000 1.054 149 T CA 1.199 63.353 62.100 0.089 0.000 1.135 149 T CB 0.030 68.940 68.868 0.070 0.000 0.869 149 T HN 0.495 nan 8.240 nan 0.000 0.466 150 G N -0.251 108.576 108.800 0.046 0.000 2.744 150 G HA2 -0.001 3.977 3.960 0.030 0.000 0.211 150 G HA3 -0.001 3.977 3.960 0.030 0.000 0.211 150 G C 0.307 175.219 174.900 0.021 0.000 1.143 150 G CA -0.432 44.675 45.100 0.012 0.000 0.788 150 G HN 0.596 nan 8.290 nan 0.000 0.534 151 Y N 1.685 121.964 120.300 -0.035 0.000 2.544 151 Y HA 0.347 4.915 4.550 0.030 0.000 0.330 151 Y C 0.190 176.079 175.900 -0.020 0.000 1.136 151 Y CA -0.080 58.000 58.100 -0.033 0.000 1.417 151 Y CB 0.429 38.871 38.460 -0.030 0.000 1.229 151 Y HN 0.118 nan 8.280 nan 0.000 0.532 152 Q N 4.814 124.050 119.800 -0.940 0.000 2.356 152 Q HA 0.428 4.786 4.340 0.030 0.000 0.270 152 Q C -1.092 174.334 176.000 -0.957 0.000 1.058 152 Q CA -1.270 54.078 55.803 -0.758 0.000 0.802 152 Q CB 2.587 31.120 28.738 -0.341 0.000 1.303 152 Q HN 0.580 nan 8.270 nan 0.000 0.444 153 V N 2.723 122.278 119.914 -0.598 0.000 2.694 153 V HA -0.030 4.108 4.120 0.030 0.000 0.306 153 V C 0.479 176.473 176.094 -0.166 0.000 1.054 153 V CA 0.769 62.902 62.300 -0.278 0.000 1.161 153 V CB -0.110 31.658 31.823 -0.091 0.000 0.916 153 V HN 0.919 nan 8.190 nan 0.000 0.490 154 E N 0.000 120.162 120.200 -0.064 0.000 2.725 154 E HA 0.000 4.368 4.350 0.030 0.000 0.291 154 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 154 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440