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 2qa4_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.616 176.600 0.027 0.000 0.988 1 K CA 0.000 56.313 56.287 0.043 0.000 0.838 1 K CB 0.000 32.571 32.500 0.119 0.000 1.064 2 P HA 0.111 nan 4.420 nan 0.000 0.268 2 P C 0.618 177.892 177.300 -0.045 0.000 1.208 2 P CA -0.125 62.954 63.100 -0.035 0.000 0.777 2 P CB 0.673 32.337 31.700 -0.060 0.000 0.875 3 A N 1.518 124.333 122.820 -0.008 0.000 2.119 3 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 3 A C 2.091 179.655 177.584 -0.035 0.000 1.153 3 A CA 1.394 53.444 52.037 0.021 0.000 0.692 3 A CB -1.254 17.770 19.000 0.040 0.000 0.799 3 A HN 0.628 nan 8.150 nan 0.000 0.458 4 S N 0.018 115.674 115.700 -0.072 0.000 2.419 4 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 4 S C 1.826 176.325 174.600 -0.168 0.000 1.019 4 S CA 1.722 59.868 58.200 -0.089 0.000 0.982 4 S CB -0.684 62.470 63.200 -0.076 0.000 0.789 4 S HN 0.554 nan 8.310 nan 0.000 0.490 5 M N -0.267 119.130 119.600 -0.338 0.000 2.476 5 M HA 0.083 4.563 4.480 -0.000 0.000 0.262 5 M C 0.585 176.492 176.300 -0.655 0.000 1.079 5 M CA 1.228 56.163 55.300 -0.609 0.000 1.104 5 M CB -0.238 31.758 32.600 -1.006 0.000 1.409 5 M HN 0.492 nan 8.290 nan 0.000 0.467 6 Y N -1.778 118.521 120.300 -0.001 0.000 2.791 6 Y HA 0.238 4.788 4.550 -0.000 0.000 0.263 6 Y C 1.593 177.498 175.900 0.009 0.000 1.089 6 Y CA -0.718 57.383 58.100 0.001 0.000 1.253 6 Y CB -0.085 38.379 38.460 0.007 0.000 1.360 6 Y HN 0.117 nan 8.280 nan 0.000 0.569 7 R N 0.295 120.858 120.500 0.104 0.000 2.316 7 R HA 0.059 4.399 4.340 -0.000 0.000 0.202 7 R C -0.847 175.488 176.300 0.057 0.000 1.029 7 R CA 0.722 56.867 56.100 0.076 0.000 1.018 7 R CB -0.217 30.110 30.300 0.045 0.000 0.888 7 R HN 0.113 nan 8.270 nan 0.000 0.471 8 D N 1.303 121.736 120.400 0.054 0.000 2.252 8 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 8 D C 0.124 176.453 176.300 0.048 0.000 1.009 8 D CA -0.679 53.345 54.000 0.040 0.000 0.870 8 D CB 1.872 42.687 40.800 0.025 0.000 1.251 8 D HN 0.037 nan 8.370 nan 0.000 0.460 9 I N 1.789 122.383 120.570 0.040 0.000 2.571 9 I HA -0.042 4.128 4.170 -0.000 0.000 0.282 9 I C 1.272 177.411 176.117 0.037 0.000 1.085 9 I CA 0.012 61.337 61.300 0.042 0.000 1.677 9 I CB -0.346 37.676 38.000 0.038 0.000 1.460 9 I HN 0.337 nan 8.210 nan 0.000 0.693 10 D N 1.413 121.835 120.400 0.037 0.000 2.355 10 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 10 D C 0.780 177.100 176.300 0.034 0.000 1.010 10 D CA 0.128 54.147 54.000 0.031 0.000 0.875 10 D CB 0.571 41.385 40.800 0.023 0.000 0.966 10 D HN 0.257 nan 8.370 nan 0.000 0.512 11 K N 0.985 121.409 120.400 0.040 0.000 2.117 11 K HA 0.374 4.694 4.320 -0.000 0.000 0.240 11 K C -2.102 174.534 176.600 0.060 0.000 1.031 11 K CA -1.323 54.990 56.287 0.042 0.000 0.909 11 K CB 0.548 33.064 32.500 0.027 0.000 1.097 11 K HN -0.079 nan 8.250 nan 0.000 0.492 12 P HA 0.062 nan 4.420 nan 0.000 0.288 12 P C -1.437 175.934 177.300 0.118 0.000 1.291 12 P CA -0.379 62.777 63.100 0.094 0.000 0.766 12 P CB 0.393 32.163 31.700 0.116 0.000 1.242 13 A N 0.247 123.138 122.820 0.118 0.000 2.798 13 A HA 0.172 4.492 4.320 -0.000 0.000 0.316 13 A C -0.828 176.859 177.584 0.172 0.000 1.506 13 A CA -0.112 51.996 52.037 0.120 0.000 1.162 13 A CB -1.536 17.506 19.000 0.071 0.000 1.138 13 A HN 0.463 nan 8.150 nan 0.000 0.532 14 Y N 3.468 123.803 120.300 0.058 0.000 2.568 14 Y HA 0.248 4.798 4.550 -0.000 0.000 0.338 14 Y C 1.387 177.324 175.900 0.062 0.000 1.245 14 Y CA 0.804 58.948 58.100 0.073 0.000 1.667 14 Y CB 0.108 38.607 38.460 0.066 0.000 1.568 14 Y HN 0.642 nan 8.280 nan 0.000 0.471 15 T N -0.633 113.889 114.554 -0.054 0.000 3.087 15 T HA 0.262 4.612 4.350 -0.000 0.000 0.283 15 T C 0.360 174.993 174.700 -0.113 0.000 0.956 15 T CA -0.472 61.592 62.100 -0.061 0.000 0.894 15 T CB 0.093 68.963 68.868 0.003 0.000 1.160 15 T HN 0.146 nan 8.240 nan 0.000 0.532 16 R N 2.794 123.213 120.500 -0.134 0.000 2.345 16 R HA 0.315 4.655 4.340 -0.000 0.000 0.331 16 R C 1.043 177.228 176.300 -0.191 0.000 1.067 16 R CA -0.315 55.717 56.100 -0.114 0.000 0.962 16 R CB 0.080 30.415 30.300 0.059 0.000 0.987 16 R HN 0.294 nan 8.270 nan 0.000 0.451 17 R N 2.078 122.467 120.500 -0.185 0.000 2.189 17 R HA -0.118 4.222 4.340 -0.000 0.000 0.223 17 R C 1.289 177.456 176.300 -0.222 0.000 1.092 17 R CA 0.943 56.941 56.100 -0.170 0.000 0.989 17 R CB 0.208 30.436 30.300 -0.121 0.000 0.876 17 R HN 0.617 nan 8.270 nan 0.000 0.457 18 E N -0.405 119.559 120.200 -0.393 0.000 2.482 18 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 18 E C 0.656 176.929 176.600 -0.544 0.000 1.047 18 E CA 0.902 56.994 56.400 -0.514 0.000 0.869 18 E CB -0.123 29.172 29.700 -0.675 0.000 0.836 18 E HN 0.516 nan 8.360 nan 0.000 0.520 19 Y N 0.257 120.518 120.300 -0.065 0.000 2.432 19 Y HA 0.377 4.927 4.550 -0.000 0.000 0.252 19 Y C 1.091 176.972 175.900 -0.033 0.000 1.097 19 Y CA -0.644 57.429 58.100 -0.046 0.000 1.250 19 Y CB 0.925 39.353 38.460 -0.052 0.000 1.245 19 Y HN -0.145 nan 8.280 nan 0.000 0.522 20 I N 1.328 121.910 120.570 0.019 0.000 2.460 20 I HA 0.406 4.576 4.170 -0.000 0.000 0.298 20 I C -0.314 175.813 176.117 0.018 0.000 0.989 20 I CA -0.639 60.671 61.300 0.017 0.000 1.173 20 I CB 1.864 39.794 38.000 -0.116 0.000 1.338 20 I HN -0.048 nan 8.210 nan 0.000 0.456 21 T N 0.215 114.803 114.554 0.056 0.000 2.912 21 T HA 0.641 4.991 4.350 -0.000 0.000 0.299 21 T C 0.253 174.979 174.700 0.043 0.000 1.052 21 T CA -0.290 61.832 62.100 0.036 0.000 0.996 21 T CB 1.771 70.662 68.868 0.038 0.000 1.070 21 T HN 1.132 nan 8.240 nan 0.000 0.465 22 G N 1.900 110.715 108.800 0.025 0.000 2.142 22 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.225 22 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.225 22 G C -0.086 174.824 174.900 0.017 0.000 1.015 22 G CA -0.287 44.827 45.100 0.024 0.000 0.716 22 G HN 1.005 nan 8.290 nan 0.000 0.508 23 I N 1.363 121.937 120.570 0.007 0.000 2.396 23 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 23 I C -1.604 174.501 176.117 -0.019 0.000 1.056 23 I CA -1.849 59.446 61.300 -0.010 0.000 1.365 23 I CB 0.842 38.830 38.000 -0.021 0.000 1.407 23 I HN -0.089 nan 8.210 nan 0.000 0.509 24 P HA 0.136 nan 4.420 nan 0.000 0.271 24 P C 0.342 177.621 177.300 -0.035 0.000 1.226 24 P CA -0.181 62.910 63.100 -0.015 0.000 0.765 24 P CB 0.703 32.404 31.700 0.002 0.000 0.835 25 G N 2.204 111.007 108.800 0.004 0.000 2.690 25 G HA2 0.143 4.103 3.960 -0.000 0.000 0.239 25 G HA3 0.143 4.103 3.960 -0.000 0.000 0.239 25 G C 0.214 175.145 174.900 0.052 0.000 1.233 25 G CA -0.307 44.803 45.100 0.017 0.000 0.847 25 G HN 0.512 nan 8.290 nan 0.000 0.588 26 S N -0.820 114.925 115.700 0.074 0.000 2.579 26 S HA 0.109 4.579 4.470 -0.000 0.000 0.275 26 S C 1.459 176.201 174.600 0.237 0.000 1.345 26 S CA -0.213 58.103 58.200 0.195 0.000 1.031 26 S CB 0.702 63.988 63.200 0.144 0.000 0.892 26 S HN 0.577 nan 8.310 nan 0.000 0.529 27 K N 2.292 122.872 120.400 0.301 0.000 2.284 27 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 27 K C 0.120 176.742 176.600 0.036 0.000 1.048 27 K CA 0.239 56.569 56.287 0.071 0.000 0.987 27 K CB -0.014 32.410 32.500 -0.126 0.000 0.800 27 K HN 0.629 nan 8.250 nan 0.000 0.486 28 I N 1.995 122.594 120.570 0.049 0.000 2.752 28 I HA -0.163 4.007 4.170 -0.000 0.000 0.286 28 I C 1.310 177.437 176.117 0.017 0.000 1.180 28 I CA -0.336 60.955 61.300 -0.014 0.000 1.404 28 I CB 0.861 38.809 38.000 -0.086 0.000 1.389 28 I HN 0.193 nan 8.210 nan 0.000 0.549 29 A N 6.920 129.743 122.820 0.005 0.000 1.838 29 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 29 A C 0.797 178.419 177.584 0.063 0.000 1.273 29 A CA 0.862 52.921 52.037 0.038 0.000 0.602 29 A CB -0.158 18.858 19.000 0.028 0.000 0.934 29 A HN 0.756 nan 8.150 nan 0.000 0.461 30 Q N -2.016 117.807 119.800 0.038 0.000 2.257 30 Q HA 0.558 4.898 4.340 -0.000 0.000 0.262 30 Q C -0.166 175.839 176.000 0.009 0.000 0.997 30 Q CA -0.434 55.416 55.803 0.078 0.000 0.873 30 Q CB 1.463 30.244 28.738 0.071 0.000 1.312 30 Q HN 0.607 nan 8.270 nan 0.000 0.450 31 H N -0.068 119.026 119.070 0.040 0.000 2.460 31 H HA 0.189 4.745 4.556 -0.000 0.000 0.297 31 H C -0.388 174.988 175.328 0.080 0.000 1.023 31 H CA 0.425 56.482 56.048 0.016 0.000 1.321 31 H CB 0.833 30.581 29.762 -0.024 0.000 1.455 31 H HN 0.255 nan 8.280 nan 0.000 0.539 32 K N 1.305 121.826 120.400 0.203 0.000 2.263 32 K HA 0.382 4.701 4.320 -0.000 0.000 0.272 32 K C -0.864 175.796 176.600 0.099 0.000 1.033 32 K CA -0.153 56.224 56.287 0.150 0.000 0.884 32 K CB 1.970 34.545 32.500 0.126 0.000 1.107 32 K HN 0.056 nan 8.250 nan 0.000 0.460 33 M N 0.468 120.126 119.600 0.097 0.000 2.811 33 M HA 0.422 4.902 4.480 -0.000 0.000 0.303 33 M C 1.001 177.253 176.300 -0.079 0.000 1.227 33 M CA 0.078 55.408 55.300 0.050 0.000 0.874 33 M CB 1.781 34.453 32.600 0.120 0.000 1.681 33 M HN 0.872 nan 8.290 nan 0.000 0.500 34 G N 0.898 109.557 108.800 -0.235 0.000 2.559 34 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.282 34 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.282 34 G C -0.338 174.352 174.900 -0.351 0.000 1.177 34 G CA -0.270 44.416 45.100 -0.690 0.000 0.960 34 G HN 0.652 nan 8.290 nan 0.000 0.540 35 R N 1.551 121.884 120.500 -0.279 0.000 2.332 35 R HA 0.360 4.700 4.340 -0.000 0.000 0.306 35 R C 1.308 177.579 176.300 -0.048 0.000 1.117 35 R CA 0.159 56.192 56.100 -0.111 0.000 1.108 35 R CB 0.935 31.207 30.300 -0.047 0.000 1.126 35 R HN 0.711 nan 8.270 nan 0.000 0.548 36 K N 0.900 121.278 120.400 -0.037 0.000 2.486 36 K HA -0.089 4.231 4.320 -0.000 0.000 0.194 36 K C 0.906 177.501 176.600 -0.009 0.000 1.033 36 K CA 0.892 57.172 56.287 -0.011 0.000 1.004 36 K CB 0.356 32.859 32.500 0.006 0.000 0.798 36 K HN 0.430 nan 8.250 nan 0.000 0.495 37 Q N 1.004 120.796 119.800 -0.013 0.000 2.354 37 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 37 Q C 0.237 176.225 176.000 -0.020 0.000 0.933 37 Q CA 0.398 56.193 55.803 -0.015 0.000 0.901 37 Q CB 0.336 29.064 28.738 -0.016 0.000 1.007 37 Q HN 0.206 nan 8.270 nan 0.000 0.495 38 K N 1.406 121.797 120.400 -0.015 0.000 2.144 38 K HA 0.073 4.393 4.320 -0.000 0.000 0.270 38 K C -0.733 175.857 176.600 -0.018 0.000 1.005 38 K CA -0.442 55.830 56.287 -0.024 0.000 0.932 38 K CB 0.876 33.372 32.500 -0.006 0.000 1.021 38 K HN -0.117 nan 8.250 nan 0.000 0.462 39 D N 1.741 122.110 120.400 -0.051 0.000 2.329 39 D HA 0.077 4.717 4.640 -0.000 0.000 0.246 39 D C 0.716 176.977 176.300 -0.066 0.000 1.111 39 D CA 0.027 53.990 54.000 -0.061 0.000 0.941 39 D CB 1.602 42.368 40.800 -0.057 0.000 1.169 39 D HN 0.682 nan 8.370 nan 0.000 0.441 40 A N 1.414 124.119 122.820 -0.191 0.000 2.067 40 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 40 A C 1.373 178.931 177.584 -0.043 0.000 1.158 40 A CA 1.131 52.891 52.037 -0.462 0.000 0.661 40 A CB -0.061 18.526 19.000 -0.689 0.000 0.801 40 A HN 0.473 nan 8.150 nan 0.000 0.452 41 D N 0.464 120.863 120.400 -0.001 0.000 2.234 41 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 41 D C 0.156 176.473 176.300 0.027 0.000 0.962 41 D CA 0.787 54.816 54.000 0.049 0.000 0.855 41 D CB -0.367 40.444 40.800 0.018 0.000 0.951 41 D HN 0.345 nan 8.370 nan 0.000 0.500 42 D N -0.087 120.277 120.400 -0.061 0.000 2.348 42 D HA -0.029 4.611 4.640 -0.000 0.000 0.248 42 D C -0.273 175.803 176.300 -0.374 0.000 1.142 42 D CA 0.382 54.250 54.000 -0.220 0.000 0.904 42 D CB -0.417 40.185 40.800 -0.329 0.000 0.901 42 D HN 0.340 nan 8.370 nan 0.000 0.523 43 Y N -0.935 119.402 120.300 0.062 0.000 2.462 43 Y HA 0.265 4.815 4.550 -0.000 0.000 0.346 43 Y C -1.530 174.438 175.900 0.114 0.000 0.976 43 Y CA -2.023 56.140 58.100 0.104 0.000 1.044 43 Y CB 2.132 40.695 38.460 0.171 0.000 1.230 43 Y HN -0.218 nan 8.280 nan 0.000 0.455 44 P HA -0.086 nan 4.420 nan 0.000 0.210 44 P C -0.402 176.998 177.300 0.166 0.000 1.192 44 P CA 0.843 64.044 63.100 0.169 0.000 0.913 44 P CB 0.268 32.049 31.700 0.133 0.000 0.774 45 V N 1.031 121.038 119.914 0.156 0.000 2.546 45 V HA 0.223 4.343 4.120 -0.000 0.000 0.284 45 V C 0.164 176.307 176.094 0.083 0.000 1.050 45 V CA -0.131 62.228 62.300 0.097 0.000 0.981 45 V CB 0.810 32.668 31.823 0.057 0.000 0.990 45 V HN 0.127 nan 8.190 nan 0.000 0.474 46 Q N 4.907 124.717 119.800 0.016 0.000 2.290 46 Q HA 0.561 4.901 4.340 -0.000 0.000 0.269 46 Q C -1.674 174.246 176.000 -0.133 0.000 1.016 46 Q CA -0.484 55.236 55.803 -0.139 0.000 0.754 46 Q CB 1.816 30.455 28.738 -0.166 0.000 1.247 46 Q HN 0.746 nan 8.270 nan 0.000 0.451 47 I N 2.155 122.642 120.570 -0.138 0.000 2.474 47 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 47 I C -0.443 175.770 176.117 0.159 0.000 1.005 47 I CA -0.678 60.632 61.300 0.017 0.000 1.113 47 I CB 2.225 40.239 38.000 0.023 0.000 1.289 47 I HN 0.489 nan 8.210 nan 0.000 0.436 48 S N 5.847 121.648 115.700 0.168 0.000 2.513 48 S HA 0.560 5.030 4.470 -0.000 0.000 0.299 48 S C -0.799 173.803 174.600 0.005 0.000 1.087 48 S CA -0.572 57.689 58.200 0.102 0.000 1.012 48 S CB 2.254 65.458 63.200 0.008 0.000 1.044 48 S HN 0.412 nan 8.310 nan 0.000 0.485 49 L N 3.504 124.550 121.223 -0.294 0.000 2.257 49 L HA 0.575 4.915 4.340 -0.000 0.000 0.290 49 L C -1.111 175.659 176.870 -0.167 0.000 1.044 49 L CA -0.159 54.460 54.840 -0.368 0.000 0.810 49 L CB 0.042 41.645 42.059 -0.761 0.000 1.193 49 L HN 0.628 nan 8.230 nan 0.000 0.425 50 I N 5.605 126.112 120.570 -0.104 0.000 2.359 50 I HA 0.284 4.454 4.170 -0.000 0.000 0.294 50 I C -0.375 175.697 176.117 -0.075 0.000 0.987 50 I CA -0.906 60.349 61.300 -0.075 0.000 1.225 50 I CB 1.772 39.741 38.000 -0.052 0.000 1.366 50 I HN 0.259 nan 8.210 nan 0.000 0.466 51 V N 6.885 126.763 119.914 -0.060 0.000 2.488 51 V HA 0.068 4.188 4.120 -0.000 0.000 0.277 51 V C 1.035 177.103 176.094 -0.043 0.000 1.046 51 V CA -0.068 62.203 62.300 -0.048 0.000 0.986 51 V CB 0.909 32.711 31.823 -0.036 0.000 0.989 51 V HN 0.785 nan 8.190 nan 0.000 0.475 52 E N 2.708 122.880 120.200 -0.047 0.000 2.479 52 E HA 0.111 4.461 4.350 -0.000 0.000 0.193 52 E C -0.035 176.550 176.600 -0.025 0.000 1.049 52 E CA 0.226 56.602 56.400 -0.040 0.000 0.870 52 E CB 0.532 30.201 29.700 -0.053 0.000 0.944 52 E HN 0.773 nan 8.360 nan 0.000 0.492 53 E N 0.032 120.221 120.200 -0.018 0.000 2.367 53 E HA 0.229 4.579 4.350 -0.000 0.000 0.273 53 E C -1.100 175.498 176.600 -0.003 0.000 0.903 53 E CA -0.525 55.870 56.400 -0.009 0.000 0.764 53 E CB 1.975 31.672 29.700 -0.005 0.000 1.252 53 E HN -0.189 nan 8.360 nan 0.000 0.446 54 T N 1.768 116.323 114.554 0.003 0.000 2.987 54 T HA 0.275 4.625 4.350 -0.000 0.000 0.288 54 T C 0.121 174.830 174.700 0.015 0.000 0.981 54 T CA -0.375 61.730 62.100 0.009 0.000 1.031 54 T CB -0.805 68.070 68.868 0.011 0.000 0.976 54 T HN 0.314 nan 8.240 nan 0.000 0.612 55 V N 1.124 121.048 119.914 0.017 0.000 3.181 55 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 55 V C -0.777 175.338 176.094 0.034 0.000 1.173 55 V CA -1.404 60.912 62.300 0.026 0.000 1.052 55 V CB 2.006 33.844 31.823 0.025 0.000 1.123 55 V HN 0.498 nan 8.190 nan 0.000 0.454 56 Q N 0.912 120.740 119.800 0.047 0.000 2.316 56 Q HA 0.706 5.046 4.340 -0.000 0.000 0.264 56 Q C -1.544 174.493 176.000 0.061 0.000 0.987 56 Q CA -0.501 55.337 55.803 0.058 0.000 0.852 56 Q CB 2.257 31.041 28.738 0.076 0.000 1.287 56 Q HN 0.672 nan 8.270 nan 0.000 0.448 57 L N 3.242 124.496 121.223 0.051 0.000 2.343 57 L HA 0.530 4.870 4.340 -0.000 0.000 0.278 57 L C -0.137 176.772 176.870 0.065 0.000 0.996 57 L CA -0.812 54.058 54.840 0.051 0.000 0.831 57 L CB 1.326 43.398 42.059 0.021 0.000 1.232 57 L HN 0.413 nan 8.230 nan 0.000 0.413 58 R N 1.781 122.339 120.500 0.097 0.000 2.643 58 R HA 0.068 4.408 4.340 -0.000 0.000 0.270 58 R C 1.209 177.619 176.300 0.184 0.000 1.061 58 R CA -0.584 55.609 56.100 0.156 0.000 1.107 58 R CB 0.575 30.982 30.300 0.179 0.000 0.999 58 R HN 0.647 nan 8.270 nan 0.000 0.460 59 H N 1.965 121.026 119.070 -0.014 0.000 2.431 59 H HA -0.118 4.438 4.556 -0.000 0.000 0.297 59 H C 1.614 176.934 175.328 -0.013 0.000 1.115 59 H CA 1.815 57.849 56.048 -0.023 0.000 1.277 59 H CB -0.770 28.981 29.762 -0.018 0.000 1.372 59 H HN 0.808 nan 8.280 nan 0.000 0.516 60 G N -0.347 108.207 108.800 -0.411 0.000 2.471 60 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 60 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 60 G C 1.938 176.772 174.900 -0.109 0.000 1.125 60 G CA 0.853 45.757 45.100 -0.327 0.000 0.775 60 G HN 0.567 nan 8.290 nan 0.000 0.548 61 S N -0.513 115.166 115.700 -0.035 0.000 2.406 61 S HA 0.064 4.534 4.470 -0.000 0.000 0.224 61 S C 2.271 176.885 174.600 0.023 0.000 1.030 61 S CA 0.175 58.379 58.200 0.007 0.000 0.958 61 S CB -0.093 63.128 63.200 0.035 0.000 0.811 61 S HN 0.086 nan 8.310 nan 0.000 0.489 62 L N 1.940 123.172 121.223 0.015 0.000 2.005 62 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 62 L C 2.645 179.544 176.870 0.049 0.000 1.072 62 L CA 1.943 56.796 54.840 0.022 0.000 0.744 62 L CB -1.854 40.171 42.059 -0.056 0.000 0.895 62 L HN 0.379 nan 8.230 nan 0.000 0.433 63 E N 0.581 120.775 120.200 -0.010 0.000 2.038 63 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 63 E C 2.075 178.672 176.600 -0.005 0.000 1.000 63 E CA 1.867 58.255 56.400 -0.019 0.000 0.803 63 E CB -0.282 29.383 29.700 -0.059 0.000 0.750 63 E HN 0.324 nan 8.360 nan 0.000 0.448 64 A N -0.141 122.668 122.820 -0.019 0.000 2.178 64 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 64 A C 2.262 179.844 177.584 -0.004 0.000 1.157 64 A CA 1.967 53.994 52.037 -0.017 0.000 0.689 64 A CB -0.660 18.323 19.000 -0.027 0.000 0.787 64 A HN 0.415 nan 8.150 nan 0.000 0.465 65 S N -1.314 114.403 115.700 0.029 0.000 2.499 65 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 65 S C 1.984 176.580 174.600 -0.007 0.000 1.050 65 S CA 0.508 58.726 58.200 0.031 0.000 0.928 65 S CB -0.345 62.914 63.200 0.099 0.000 0.803 65 S HN 0.537 nan 8.310 nan 0.000 0.506 66 R N 0.462 121.006 120.500 0.074 0.000 2.090 66 R HA 0.059 4.399 4.340 -0.000 0.000 0.228 66 R C 2.205 178.475 176.300 -0.050 0.000 1.110 66 R CA 1.182 57.280 56.100 -0.003 0.000 0.973 66 R CB -0.644 29.797 30.300 0.234 0.000 0.869 66 R HN 0.454 nan 8.270 nan 0.000 0.440 67 L N 1.156 122.371 121.223 -0.012 0.000 1.990 67 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 67 L C 2.331 179.186 176.870 -0.026 0.000 1.072 67 L CA 2.540 57.372 54.840 -0.014 0.000 0.755 67 L CB -0.694 41.357 42.059 -0.012 0.000 0.889 67 L HN 0.291 nan 8.230 nan 0.000 0.432 68 S N -1.403 114.273 115.700 -0.039 0.000 2.489 68 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 68 S C 1.925 176.493 174.600 -0.053 0.000 0.995 68 S CA 0.499 58.675 58.200 -0.041 0.000 0.934 68 S CB -0.555 62.614 63.200 -0.052 0.000 0.771 68 S HN 0.455 nan 8.310 nan 0.000 0.522 69 A N 2.579 125.341 122.820 -0.097 0.000 1.935 69 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 69 A C 2.221 179.760 177.584 -0.074 0.000 1.178 69 A CA 1.117 53.083 52.037 -0.118 0.000 0.640 69 A CB -0.739 18.108 19.000 -0.254 0.000 0.825 69 A HN 0.618 nan 8.150 nan 0.000 0.447 70 N N -0.421 118.244 118.700 -0.058 0.000 2.251 70 N HA -0.109 4.631 4.740 -0.000 0.000 0.181 70 N C 1.990 177.503 175.510 0.005 0.000 1.019 70 N CA 0.758 53.808 53.050 0.000 0.000 0.862 70 N CB -0.232 38.280 38.487 0.042 0.000 0.992 70 N HN 0.438 nan 8.380 nan 0.000 0.429 71 R N -0.185 120.317 120.500 0.004 0.000 2.159 71 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 71 R C 2.071 178.364 176.300 -0.013 0.000 1.131 71 R CA 1.519 57.619 56.100 0.000 0.000 0.982 71 R CB -0.314 29.987 30.300 0.001 0.000 0.868 71 R HN 0.423 nan 8.270 nan 0.000 0.453 72 H N 0.059 119.073 119.070 -0.094 0.000 2.333 72 H HA 0.007 4.563 4.556 -0.000 0.000 0.302 72 H C 2.004 177.233 175.328 -0.165 0.000 1.075 72 H CA 1.629 57.609 56.048 -0.112 0.000 1.348 72 H CB -0.150 29.544 29.762 -0.113 0.000 1.393 72 H HN 0.099 nan 8.280 nan 0.000 0.509 73 L N -0.036 121.070 121.223 -0.196 0.000 2.079 73 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 73 L C 2.428 179.064 176.870 -0.390 0.000 1.081 73 L CA 1.307 55.879 54.840 -0.446 0.000 0.752 73 L CB -0.396 41.231 42.059 -0.720 0.000 0.896 73 L HN 0.387 nan 8.230 nan 0.000 0.433 74 I N -0.097 120.369 120.570 -0.173 0.000 2.142 74 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 74 I C 2.685 178.723 176.117 -0.132 0.000 1.078 74 I CA 1.393 62.657 61.300 -0.060 0.000 1.343 74 I CB -0.311 37.693 38.000 0.006 0.000 1.046 74 I HN 0.237 nan 8.210 nan 0.000 0.405 75 K N 0.573 120.868 120.400 -0.176 0.000 2.218 75 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 75 K C 1.853 178.301 176.600 -0.253 0.000 1.046 75 K CA 1.487 57.661 56.287 -0.188 0.000 0.933 75 K CB 0.171 32.558 32.500 -0.190 0.000 0.728 75 K HN 0.237 nan 8.250 nan 0.000 0.454 76 E N -0.245 119.727 120.200 -0.381 0.000 2.244 76 E HA 0.053 4.403 4.350 -0.000 0.000 0.196 76 E C 1.516 177.879 176.600 -0.394 0.000 0.939 76 E CA 0.573 56.700 56.400 -0.456 0.000 0.884 76 E CB 0.402 29.672 29.700 -0.716 0.000 0.850 76 E HN 0.323 nan 8.360 nan 0.000 0.481 77 L N -0.356 120.680 121.223 -0.312 0.000 2.693 77 L HA 0.379 4.719 4.340 -0.000 0.000 0.235 77 L C 0.609 177.459 176.870 -0.033 0.000 1.127 77 L CA 0.035 54.770 54.840 -0.175 0.000 0.914 77 L CB 0.490 42.450 42.059 -0.165 0.000 1.193 77 L HN 0.026 nan 8.230 nan 0.000 0.502 78 G N 0.737 109.514 108.800 -0.039 0.000 2.697 78 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 78 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 78 G C 0.019 174.952 174.900 0.054 0.000 1.179 78 G CA -0.633 44.470 45.100 0.006 0.000 0.765 78 G HN 0.262 nan 8.290 nan 0.000 0.649 79 E N 0.200 120.418 120.200 0.031 0.000 2.463 79 E HA 0.002 4.352 4.350 -0.000 0.000 0.201 79 E C 1.037 177.661 176.600 0.039 0.000 1.045 79 E CA 1.319 57.742 56.400 0.038 0.000 0.872 79 E CB 0.152 29.861 29.700 0.015 0.000 0.797 79 E HN 0.612 nan 8.360 nan 0.000 0.538 80 E N -0.224 120.000 120.200 0.039 0.000 3.918 80 E HA 0.166 4.516 4.350 -0.000 0.000 0.183 80 E C -0.177 176.445 176.600 0.036 0.000 1.021 80 E CA -0.439 55.969 56.400 0.014 0.000 1.431 80 E CB 1.190 30.892 29.700 0.003 0.000 1.140 80 E HN 0.117 nan 8.360 nan 0.000 0.435 81 G N 0.319 109.184 108.800 0.109 0.000 2.634 81 G HA2 0.050 4.010 3.960 -0.000 0.000 0.255 81 G HA3 0.050 4.010 3.960 -0.000 0.000 0.255 81 G C -0.266 174.738 174.900 0.173 0.000 1.205 81 G CA -0.369 44.835 45.100 0.172 0.000 0.884 81 G HN 0.082 nan 8.290 nan 0.000 0.549 82 D N 0.071 120.599 120.400 0.214 0.000 2.517 82 D HA 0.413 5.053 4.640 -0.000 0.000 0.220 82 D C -0.616 175.891 176.300 0.345 0.000 1.158 82 D CA 0.191 54.344 54.000 0.255 0.000 0.992 82 D CB -0.482 40.463 40.800 0.242 0.000 1.058 82 D HN 0.391 nan 8.370 nan 0.000 0.516 83 Y N -0.972 119.369 120.300 0.069 0.000 2.741 83 Y HA 0.444 4.994 4.550 -0.000 0.000 0.339 83 Y C -1.956 173.883 175.900 -0.101 0.000 1.226 83 Y CA -1.456 56.539 58.100 -0.175 0.000 1.072 83 Y CB 0.926 39.311 38.460 -0.125 0.000 1.331 83 Y HN 0.024 nan 8.280 nan 0.000 0.453 84 K N 2.967 123.287 120.400 -0.134 0.000 2.651 84 K HA 0.512 4.832 4.320 -0.000 0.000 0.259 84 K C -2.064 174.670 176.600 0.223 0.000 1.017 84 K CA -0.792 55.454 56.287 -0.069 0.000 0.897 84 K CB 2.078 34.544 32.500 -0.057 0.000 1.262 84 K HN 0.980 nan 8.250 nan 0.000 0.460 85 M N 2.532 122.297 119.600 0.276 0.000 2.404 85 M HA 0.432 4.912 4.480 -0.000 0.000 0.338 85 M C -1.392 175.103 176.300 0.325 0.000 1.150 85 M CA 0.026 55.532 55.300 0.344 0.000 1.016 85 M CB 2.315 35.108 32.600 0.322 0.000 1.672 85 M HN 0.777 nan 8.290 nan 0.000 0.448 86 T N 4.600 119.390 114.554 0.393 0.000 2.916 86 T HA 0.440 4.790 4.350 -0.000 0.000 0.298 86 T C -1.409 173.495 174.700 0.341 0.000 1.031 86 T CA -0.596 61.707 62.100 0.339 0.000 0.993 86 T CB 1.586 70.631 68.868 0.295 0.000 1.045 86 T HN 0.637 nan 8.240 nan 0.000 0.454 87 L N 5.030 126.374 121.223 0.202 0.000 2.270 87 L HA 0.419 4.759 4.340 -0.000 0.000 0.286 87 L C 1.559 178.384 176.870 -0.074 0.000 1.059 87 L CA -0.279 54.467 54.840 -0.157 0.000 0.839 87 L CB 0.169 42.052 42.059 -0.293 0.000 1.221 87 L HN 0.588 nan 8.230 nan 0.000 0.431 88 R N 2.176 122.623 120.500 -0.088 0.000 2.090 88 R HA 0.073 4.413 4.340 -0.000 0.000 0.228 88 R C 0.085 176.410 176.300 0.041 0.000 1.110 88 R CA 0.327 56.445 56.100 0.029 0.000 0.973 88 R CB -0.476 29.852 30.300 0.047 0.000 0.869 88 R HN 0.376 nan 8.270 nan 0.000 0.440 89 K N 1.358 121.706 120.400 -0.086 0.000 2.237 89 K HA 0.243 4.563 4.320 -0.000 0.000 0.270 89 K C -0.634 175.912 176.600 -0.090 0.000 1.015 89 K CA -0.157 56.123 56.287 -0.010 0.000 0.949 89 K CB 0.467 32.929 32.500 -0.062 0.000 0.976 89 K HN -0.081 nan 8.250 nan 0.000 0.472 90 F N 2.625 122.574 119.950 -0.001 0.000 2.532 90 F HA 0.271 4.798 4.527 -0.000 0.000 0.321 90 F C -1.699 173.948 175.800 -0.255 0.000 1.089 90 F CA -2.195 55.727 58.000 -0.131 0.000 0.926 90 F CB 1.970 40.771 39.000 -0.332 0.000 1.168 90 F HN 0.315 nan 8.300 nan 0.000 0.459 91 P HA 0.107 nan 4.420 nan 0.000 0.268 91 P C -0.226 176.993 177.300 -0.135 0.000 1.541 91 P CA 0.271 63.334 63.100 -0.062 0.000 1.093 91 P CB 0.200 31.883 31.700 -0.028 0.000 1.551 92 H N 0.776 119.890 119.070 0.073 0.000 2.460 92 H HA 0.055 4.611 4.556 -0.000 0.000 0.297 92 H C 0.793 176.130 175.328 0.015 0.000 1.023 92 H CA 0.308 56.377 56.048 0.035 0.000 1.321 92 H CB 0.108 29.889 29.762 0.031 0.000 1.455 92 H HN 0.345 nan 8.280 nan 0.000 0.539 93 Q N 2.638 122.532 119.800 0.157 0.000 2.257 93 Q HA 0.093 4.433 4.340 -0.000 0.000 0.273 93 Q C -0.685 175.357 176.000 0.070 0.000 1.153 93 Q CA 0.007 55.877 55.803 0.111 0.000 0.922 93 Q CB 0.042 28.839 28.738 0.098 0.000 1.242 93 Q HN -0.002 nan 8.270 nan 0.000 0.409 94 V N 6.149 126.130 119.914 0.113 0.000 2.715 94 V HA 0.135 4.255 4.120 -0.000 0.000 0.299 94 V C 0.359 176.506 176.094 0.089 0.000 1.054 94 V CA -0.190 62.177 62.300 0.112 0.000 1.077 94 V CB 0.616 32.556 31.823 0.195 0.000 0.972 94 V HN 0.693 nan 8.190 nan 0.000 0.484 95 L N 5.854 127.034 121.223 -0.071 0.000 2.317 95 L HA 0.618 4.958 4.340 -0.000 0.000 0.281 95 L C 0.266 176.994 176.870 -0.238 0.000 1.024 95 L CA -0.533 54.161 54.840 -0.243 0.000 0.810 95 L CB 1.525 43.270 42.059 -0.523 0.000 1.240 95 L HN 0.609 nan 8.230 nan 0.000 0.427 96 R N 1.580 121.924 120.500 -0.261 0.000 2.797 96 R HA 0.697 5.037 4.340 -0.000 0.000 0.251 96 R C -0.951 175.297 176.300 -0.087 0.000 1.107 96 R CA -0.835 55.124 56.100 -0.235 0.000 1.084 96 R CB 2.124 32.161 30.300 -0.439 0.000 1.205 96 R HN 0.592 nan 8.270 nan 0.000 0.515 97 E N 0.880 121.037 120.200 -0.071 0.000 2.537 97 E HA 0.047 4.397 4.350 -0.000 0.000 0.301 97 E C -1.852 174.732 176.600 -0.026 0.000 0.990 97 E CA -0.578 55.834 56.400 0.020 0.000 0.828 97 E CB 1.278 31.039 29.700 0.103 0.000 1.243 97 E HN 0.427 nan 8.360 nan 0.000 0.414 98 N N 4.021 122.708 118.700 -0.023 0.000 2.415 98 N HA 0.185 4.925 4.740 -0.000 0.000 0.246 98 N C -1.129 174.383 175.510 0.003 0.000 1.078 98 N CA -0.015 53.026 53.050 -0.016 0.000 0.942 98 N CB 0.500 38.979 38.487 -0.014 0.000 1.140 98 N HN 0.480 nan 8.380 nan 0.000 0.501 112 G N 1.285 110.093 108.800 0.013 0.000 3.193 112 G HA2 0.141 4.101 3.960 -0.000 0.000 0.186 112 G HA3 0.141 4.101 3.960 -0.000 0.000 0.186 112 G C 0.391 175.299 174.900 0.013 0.000 1.536 112 G CA -0.152 44.955 45.100 0.010 0.000 0.943 112 G HN 0.394 nan 8.290 nan 0.000 0.781 113 M N 1.072 120.679 119.600 0.013 0.000 2.514 113 M HA 0.292 4.772 4.480 -0.000 0.000 0.258 113 M C 1.335 177.648 176.300 0.022 0.000 1.119 113 M CA -0.019 55.290 55.300 0.016 0.000 1.111 113 M CB -0.629 31.978 32.600 0.013 0.000 1.390 113 M HN 0.325 nan 8.290 nan 0.000 0.475 114 R N 1.033 121.545 120.500 0.021 0.000 2.623 114 R HA 0.245 4.585 4.340 -0.000 0.000 0.271 114 R C 0.513 176.832 176.300 0.032 0.000 1.043 114 R CA 0.826 56.940 56.100 0.023 0.000 1.083 114 R CB 0.337 30.648 30.300 0.018 0.000 0.974 114 R HN 0.309 nan 8.270 nan 0.000 0.436 115 A N 2.679 125.522 122.820 0.039 0.000 2.704 115 A HA -0.272 4.048 4.320 -0.000 0.000 0.299 115 A C 1.320 178.951 177.584 0.077 0.000 1.507 115 A CA 1.128 53.198 52.037 0.056 0.000 0.776 115 A CB -1.938 17.091 19.000 0.047 0.000 1.027 115 A HN 1.066 nan 8.150 nan 0.000 0.475 116 A N -0.661 122.206 122.820 0.078 0.000 1.978 116 A HA 0.183 4.503 4.320 -0.000 0.000 0.220 116 A C 0.844 178.485 177.584 0.094 0.000 1.170 116 A CA 1.109 53.189 52.037 0.072 0.000 0.636 116 A CB -0.301 18.731 19.000 0.053 0.000 0.810 116 A HN 1.714 nan 8.150 nan 0.000 0.448 117 F N 1.628 121.570 119.950 -0.014 0.000 2.549 117 F HA 0.303 4.830 4.527 -0.000 0.000 0.400 117 F C 1.305 177.092 175.800 -0.022 0.000 1.011 117 F CA -0.019 57.964 58.000 -0.028 0.000 1.148 117 F CB -0.105 38.881 39.000 -0.024 0.000 0.993 117 F HN 0.220 nan 8.300 nan 0.000 0.540 118 G N 5.603 114.148 108.800 -0.425 0.000 2.712 118 G HA2 0.262 4.222 3.960 -0.000 0.000 0.258 118 G HA3 0.262 4.222 3.960 -0.000 0.000 0.258 118 G C -0.912 173.880 174.900 -0.180 0.000 1.241 118 G CA -0.646 44.291 45.100 -0.271 0.000 0.923 118 G HN 0.837 nan 8.290 nan 0.000 0.548 119 K N -1.445 118.902 120.400 -0.088 0.000 2.267 119 K HA 0.593 4.913 4.320 -0.000 0.000 0.246 119 K C -0.957 175.626 176.600 -0.028 0.000 0.954 119 K CA -1.046 55.231 56.287 -0.016 0.000 0.824 119 K CB 1.859 34.368 32.500 0.016 0.000 1.167 119 K HN 0.133 nan 8.250 nan 0.000 0.431 120 I N 3.051 123.631 120.570 0.017 0.000 2.581 120 I HA -0.111 4.059 4.170 -0.000 0.000 0.285 120 I C 0.997 177.106 176.117 -0.013 0.000 1.129 120 I CA 0.214 61.521 61.300 0.011 0.000 1.397 120 I CB 1.000 39.032 38.000 0.053 0.000 1.399 120 I HN 0.703 nan 8.210 nan 0.000 0.537 121 V N 3.337 123.220 119.914 -0.052 0.000 3.570 121 V HA 0.756 4.876 4.120 -0.000 0.000 0.257 121 V C 0.735 176.789 176.094 -0.066 0.000 1.272 121 V CA 0.894 63.166 62.300 -0.047 0.000 1.079 121 V CB -0.008 31.789 31.823 -0.044 0.000 0.829 121 V HN 0.778 nan 8.190 nan 0.000 0.454 122 G N 0.266 108.989 108.800 -0.128 0.000 2.500 122 G HA2 0.592 4.552 3.960 -0.000 0.000 0.299 122 G HA3 0.592 4.552 3.960 -0.000 0.000 0.299 122 G C -0.872 173.891 174.900 -0.229 0.000 1.242 122 G CA 0.226 45.223 45.100 -0.170 0.000 0.859 122 G HN 0.774 nan 8.290 nan 0.000 0.481 123 T N -2.499 111.853 114.554 -0.337 0.000 2.900 123 T HA 0.902 5.252 4.350 -0.000 0.000 0.303 123 T C -0.545 174.068 174.700 -0.145 0.000 1.142 123 T CA -0.049 61.901 62.100 -0.250 0.000 1.007 123 T CB 1.744 70.435 68.868 -0.296 0.000 1.156 123 T HN 2.201 nan 8.240 nan 0.000 0.490 124 A N 0.627 123.416 122.820 -0.052 0.000 2.594 124 A HA 0.946 5.266 4.320 -0.000 0.000 0.295 124 A C -0.661 176.944 177.584 0.035 0.000 1.071 124 A CA -0.727 51.317 52.037 0.012 0.000 0.685 124 A CB 1.194 20.209 19.000 0.024 0.000 1.285 124 A HN 1.608 nan 8.150 nan 0.000 0.405 125 A N 0.834 123.678 122.820 0.040 0.000 2.304 125 A HA 0.744 5.064 4.320 -0.000 0.000 0.301 125 A C 0.089 177.709 177.584 0.060 0.000 1.132 125 A CA -0.490 51.578 52.037 0.052 0.000 0.819 125 A CB 0.515 19.523 19.000 0.013 0.000 1.094 125 A HN 0.715 nan 8.150 nan 0.000 0.492 126 R N 1.568 122.116 120.500 0.081 0.000 2.239 126 R HA 0.467 4.807 4.340 -0.000 0.000 0.332 126 R C -1.399 174.930 176.300 0.049 0.000 0.988 126 R CA -0.264 55.874 56.100 0.064 0.000 0.859 126 R CB 1.208 31.551 30.300 0.071 0.000 1.148 126 R HN 0.524 nan 8.270 nan 0.000 0.482 127 V N 4.171 124.102 119.914 0.029 0.000 2.370 127 V HA 0.205 4.325 4.120 -0.000 0.000 0.279 127 V C 0.070 176.171 176.094 0.012 0.000 1.029 127 V CA -1.005 61.303 62.300 0.013 0.000 0.870 127 V CB 1.523 33.342 31.823 -0.007 0.000 0.984 127 V HN 0.557 nan 8.190 nan 0.000 0.451 128 Q N 2.978 122.785 119.800 0.011 0.000 2.286 128 Q HA 0.490 4.830 4.340 -0.000 0.000 0.257 128 Q C 0.454 176.454 176.000 0.000 0.000 0.941 128 Q CA -0.131 55.678 55.803 0.009 0.000 0.912 128 Q CB 1.586 30.330 28.738 0.011 0.000 1.192 128 Q HN 0.917 nan 8.270 nan 0.000 0.410 129 A N 1.401 124.220 122.820 -0.002 0.000 2.561 129 A HA 0.357 4.677 4.320 -0.000 0.000 0.234 129 A C 1.297 178.875 177.584 -0.010 0.000 1.055 129 A CA 1.039 53.071 52.037 -0.009 0.000 0.756 129 A CB -0.323 18.672 19.000 -0.008 0.000 0.986 129 A HN 1.039 nan 8.150 nan 0.000 0.505 130 G N 1.106 109.896 108.800 -0.018 0.000 2.241 130 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 130 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 130 G C 0.210 175.100 174.900 -0.016 0.000 0.998 130 G CA 0.506 45.596 45.100 -0.017 0.000 0.621 130 G HN 0.890 nan 8.290 nan 0.000 0.519 131 E N 0.850 121.040 120.200 -0.016 0.000 2.369 131 E HA 0.434 4.784 4.350 -0.000 0.000 0.255 131 E C 0.506 177.087 176.600 -0.032 0.000 1.172 131 E CA -0.097 56.294 56.400 -0.016 0.000 0.932 131 E CB 0.220 29.914 29.700 -0.010 0.000 1.040 131 E HN 0.620 nan 8.360 nan 0.000 0.454 132 Q N 1.418 121.199 119.800 -0.031 0.000 2.347 132 Q HA 0.228 4.568 4.340 -0.000 0.000 0.262 132 Q C 0.084 176.031 176.000 -0.088 0.000 0.980 132 Q CA -0.311 55.461 55.803 -0.052 0.000 0.867 132 Q CB 1.525 30.247 28.738 -0.026 0.000 1.242 132 Q HN 0.421 nan 8.270 nan 0.000 0.453 133 L N 2.145 123.281 121.223 -0.146 0.000 2.127 133 L HA 0.321 4.661 4.340 -0.000 0.000 0.203 133 L C -0.562 176.031 176.870 -0.462 0.000 1.080 133 L CA 1.452 56.115 54.840 -0.294 0.000 0.768 133 L CB 0.431 42.308 42.059 -0.303 0.000 0.924 133 L HN 0.637 nan 8.230 nan 0.000 0.444 134 F N -1.168 118.668 119.950 -0.191 0.000 2.551 134 F HA 0.507 5.034 4.527 -0.000 0.000 0.316 134 F C -0.251 175.483 175.800 -0.109 0.000 1.089 134 F CA -0.764 57.132 58.000 -0.173 0.000 0.915 134 F CB 2.091 40.882 39.000 -0.348 0.000 1.186 134 F HN -0.432 nan 8.300 nan 0.000 0.456 135 T N 2.538 117.276 114.554 0.307 0.000 3.066 135 T HA 0.626 4.976 4.350 -0.000 0.000 0.318 135 T C -0.941 173.901 174.700 0.236 0.000 0.979 135 T CA -0.586 61.631 62.100 0.195 0.000 1.025 135 T CB 1.105 70.017 68.868 0.073 0.000 1.002 135 T HN 0.680 nan 8.240 nan 0.000 0.453 136 A N 3.288 126.241 122.820 0.222 0.000 2.330 136 A HA 0.861 5.181 4.320 -0.000 0.000 0.327 136 A C -1.425 176.098 177.584 -0.103 0.000 1.155 136 A CA -0.626 51.508 52.037 0.162 0.000 0.803 136 A CB 0.723 19.775 19.000 0.088 0.000 1.208 136 A HN 0.721 nan 8.150 nan 0.000 0.477 137 Y N 0.376 120.640 120.300 -0.060 0.000 2.409 137 Y HA 0.607 5.157 4.550 -0.000 0.000 0.339 137 Y C 0.759 176.381 175.900 -0.465 0.000 1.033 137 Y CA -0.836 57.148 58.100 -0.193 0.000 1.094 137 Y CB 1.686 40.040 38.460 -0.176 0.000 1.210 137 Y HN 1.065 nan 8.280 nan 0.000 0.456 138 C N -0.328 118.853 119.300 -0.198 0.000 3.251 138 C HA 0.604 5.064 4.460 -0.000 0.000 0.376 138 C C -1.418 173.661 174.990 0.149 0.000 1.791 138 C CA -1.170 57.748 59.018 -0.166 0.000 1.163 138 C CB 1.530 29.239 27.740 -0.052 0.000 2.128 138 C HN 0.787 nan 8.230 nan 0.000 0.429 139 N N 0.531 119.345 118.700 0.189 0.000 2.361 139 N HA 0.397 5.137 4.740 -0.000 0.000 0.302 139 N C 1.146 176.723 175.510 0.111 0.000 1.074 139 N CA -0.371 52.798 53.050 0.199 0.000 0.850 139 N CB 2.121 40.732 38.487 0.206 0.000 1.228 139 N HN 0.647 nan 8.380 nan 0.000 0.491 140 V N 1.858 121.827 119.914 0.092 0.000 2.409 140 V HA -0.321 3.799 4.120 -0.000 0.000 0.261 140 V C 1.891 178.013 176.094 0.046 0.000 1.099 140 V CA 1.875 64.210 62.300 0.058 0.000 1.100 140 V CB -0.555 31.299 31.823 0.050 0.000 0.677 140 V HN 0.694 nan 8.190 nan 0.000 0.460 141 E N -0.137 120.099 120.200 0.061 0.000 2.076 141 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 141 E C 1.675 178.328 176.600 0.088 0.000 0.979 141 E CA 1.172 57.609 56.400 0.062 0.000 0.807 141 E CB -0.208 29.533 29.700 0.068 0.000 0.761 141 E HN 0.704 nan 8.360 nan 0.000 0.454 142 D N 0.886 121.349 120.400 0.104 0.000 2.363 142 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 142 D C 1.591 177.933 176.300 0.069 0.000 1.020 142 D CA 0.380 54.474 54.000 0.156 0.000 0.892 142 D CB 0.083 40.928 40.800 0.073 0.000 0.900 142 D HN 0.092 nan 8.370 nan 0.000 0.531 143 A N 1.448 124.271 122.820 0.006 0.000 1.940 143 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 143 A C 2.082 179.604 177.584 -0.103 0.000 1.176 143 A CA 1.184 53.190 52.037 -0.051 0.000 0.631 143 A CB -0.142 18.839 19.000 -0.033 0.000 0.814 143 A HN 0.014 nan 8.150 nan 0.000 0.446 144 E N -0.383 119.723 120.200 -0.156 0.000 2.152 144 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 144 E C 1.766 178.208 176.600 -0.262 0.000 0.983 144 E CA 0.988 57.248 56.400 -0.233 0.000 0.818 144 E CB -0.492 29.026 29.700 -0.303 0.000 0.758 144 E HN 0.777 nan 8.360 nan 0.000 0.467 145 H N 0.037 119.069 119.070 -0.063 0.000 2.395 145 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 145 H C 2.295 177.558 175.328 -0.108 0.000 1.070 145 H CA 1.024 57.060 56.048 -0.019 0.000 1.356 145 H CB -0.338 29.378 29.762 -0.076 0.000 1.401 145 H HN 0.016 nan 8.280 nan 0.000 0.524 146 V N 1.507 121.349 119.914 -0.119 0.000 2.515 146 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 146 V C 2.053 177.851 176.094 -0.494 0.000 1.058 146 V CA 1.613 63.691 62.300 -0.371 0.000 1.064 146 V CB -0.292 31.294 31.823 -0.394 0.000 0.675 146 V HN 0.231 nan 8.190 nan 0.000 0.461 147 K N -0.292 119.943 120.400 -0.275 0.000 2.155 147 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 147 K C 2.052 178.579 176.600 -0.122 0.000 1.052 147 K CA 1.534 57.719 56.287 -0.170 0.000 0.948 147 K CB -0.013 32.434 32.500 -0.088 0.000 0.728 147 K HN 0.537 nan 8.250 nan 0.000 0.448 148 E N 0.876 120.973 120.200 -0.173 0.000 2.216 148 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 148 E C 1.557 177.939 176.600 -0.364 0.000 0.988 148 E CA 0.894 57.147 56.400 -0.245 0.000 0.834 148 E CB 0.038 29.570 29.700 -0.280 0.000 0.772 148 E HN 0.234 nan 8.360 nan 0.000 0.479 149 A N -0.184 122.447 122.820 -0.315 0.000 2.015 149 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 149 A C 1.903 179.461 177.584 -0.044 0.000 1.163 149 A CA 0.945 52.832 52.037 -0.250 0.000 0.646 149 A CB -0.700 18.139 19.000 -0.268 0.000 0.806 149 A HN 0.434 nan 8.150 nan 0.000 0.448 150 F N -1.783 118.087 119.950 -0.133 0.000 2.698 150 F HA 0.099 4.626 4.527 -0.000 0.000 0.295 150 F C 2.439 178.241 175.800 0.005 0.000 1.124 150 F CA -0.041 57.932 58.000 -0.045 0.000 1.426 150 F CB 0.142 39.163 39.000 0.036 0.000 1.120 150 F HN 0.138 nan 8.300 nan 0.000 0.583 151 R N 1.080 121.620 120.500 0.067 0.000 2.236 151 R HA -0.003 4.337 4.340 -0.000 0.000 0.208 151 R C 1.762 177.750 176.300 -0.521 0.000 1.036 151 R CA 0.651 56.677 56.100 -0.125 0.000 1.001 151 R CB 0.091 30.365 30.300 -0.043 0.000 0.896 151 R HN 0.284 nan 8.270 nan 0.000 0.464 152 R N -1.041 119.252 120.500 -0.345 0.000 2.146 152 R HA 0.190 4.530 4.340 -0.000 0.000 0.206 152 R C 2.196 178.327 176.300 -0.282 0.000 1.049 152 R CA 0.684 56.589 56.100 -0.326 0.000 1.029 152 R CB -0.021 30.138 30.300 -0.234 0.000 0.949 152 R HN 0.060 nan 8.270 nan 0.000 0.471 153 A N 1.577 124.288 122.820 -0.181 0.000 1.908 153 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 153 A C 2.023 179.590 177.584 -0.028 0.000 1.181 153 A CA 1.645 53.625 52.037 -0.096 0.000 0.627 153 A CB -0.740 18.204 19.000 -0.094 0.000 0.818 153 A HN 0.562 nan 8.150 nan 0.000 0.445 154 Y N -1.092 119.213 120.300 0.008 0.000 2.516 154 Y HA 0.139 4.689 4.550 -0.000 0.000 0.291 154 Y C 1.448 177.352 175.900 0.006 0.000 1.131 154 Y CA 0.564 58.670 58.100 0.010 0.000 1.281 154 Y CB -0.725 37.735 38.460 -0.001 0.000 1.013 154 Y HN 0.198 nan 8.280 nan 0.000 0.554 155 N N 1.214 119.687 118.700 -0.379 0.000 2.571 155 N HA -0.054 4.686 4.740 -0.000 0.000 0.189 155 N C 0.341 175.812 175.510 -0.064 0.000 1.154 155 N CA 0.632 53.553 53.050 -0.216 0.000 0.907 155 N CB -0.015 38.280 38.487 -0.321 0.000 0.977 155 N HN 0.589 nan 8.380 nan 0.000 0.449 156 K N 0.241 120.626 120.400 -0.024 0.000 2.536 156 K HA 0.260 4.580 4.320 -0.000 0.000 0.203 156 K C -0.026 176.599 176.600 0.042 0.000 1.063 156 K CA 0.002 56.291 56.287 0.005 0.000 1.063 156 K CB 0.925 33.417 32.500 -0.014 0.000 0.843 156 K HN 0.142 nan 8.250 nan 0.000 0.521 157 I N -3.275 117.338 120.570 0.072 0.000 2.647 157 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 157 I C 0.944 177.102 176.117 0.070 0.000 1.078 157 I CA -0.894 60.449 61.300 0.072 0.000 1.048 157 I CB 1.971 40.020 38.000 0.082 0.000 1.239 157 I HN -0.211 nan 8.210 nan 0.000 0.421 158 T N 2.347 116.933 114.554 0.053 0.000 2.653 158 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 158 T C -1.133 173.592 174.700 0.042 0.000 1.037 158 T CA 1.726 63.852 62.100 0.044 0.000 1.159 158 T CB -1.660 67.231 68.868 0.038 0.000 0.859 158 T HN 0.654 nan 8.240 nan 0.000 0.449 159 P HA 0.305 nan 4.420 nan 0.000 0.274 159 P C -0.759 176.553 177.300 0.020 0.000 1.256 159 P CA -0.158 62.954 63.100 0.020 0.000 0.795 159 P CB 0.675 32.379 31.700 0.007 0.000 1.038 160 S N -0.360 115.328 115.700 -0.021 0.000 2.585 160 S HA 0.410 4.880 4.470 -0.000 0.000 0.277 160 S C 0.161 174.678 174.600 -0.138 0.000 1.241 160 S CA -0.454 57.701 58.200 -0.075 0.000 1.041 160 S CB 0.413 63.572 63.200 -0.069 0.000 0.987 160 S HN 0.491 nan 8.310 nan 0.000 0.512 161 C N 1.529 120.645 119.300 -0.307 0.000 2.668 161 C HA 0.742 5.202 4.460 -0.000 0.000 0.355 161 C C 0.183 174.990 174.990 -0.304 0.000 1.277 161 C CA -0.852 57.984 59.018 -0.304 0.000 1.787 161 C CB 1.416 28.971 27.740 -0.308 0.000 2.233 161 C HN 0.911 nan 8.230 nan 0.000 0.495 162 R N 1.358 121.744 120.500 -0.190 0.000 2.507 162 R HA 0.501 4.841 4.340 -0.000 0.000 0.298 162 R C -1.547 174.713 176.300 -0.067 0.000 1.087 162 R CA -0.315 55.712 56.100 -0.123 0.000 0.917 162 R CB 0.492 30.744 30.300 -0.080 0.000 1.173 162 R HN 0.797 nan 8.270 nan 0.000 0.472 163 I N 4.091 124.648 120.570 -0.022 0.000 2.389 163 I HA 0.065 4.235 4.170 -0.000 0.000 0.295 163 I C 0.086 176.241 176.117 0.064 0.000 1.117 163 I CA 0.270 61.621 61.300 0.085 0.000 1.317 163 I CB 0.464 38.562 38.000 0.164 0.000 1.431 163 I HN 0.395 nan 8.210 nan 0.000 0.521 164 D N 5.302 125.737 120.400 0.058 0.000 2.256 164 D HA 0.156 4.796 4.640 -0.000 0.000 0.240 164 D C -0.648 175.681 176.300 0.049 0.000 1.062 164 D CA -0.105 53.916 54.000 0.036 0.000 0.832 164 D CB 1.887 42.694 40.800 0.011 0.000 1.135 164 D HN 0.352 nan 8.370 nan 0.000 0.484 165 S N 2.433 118.153 115.700 0.033 0.000 2.429 165 S HA 0.345 4.815 4.470 -0.000 0.000 0.302 165 S C 0.793 175.401 174.600 0.013 0.000 1.115 165 S CA -0.464 57.749 58.200 0.022 0.000 1.095 165 S CB 1.060 64.270 63.200 0.016 0.000 0.987 165 S HN 0.413 nan 8.310 nan 0.000 0.474 166 S N 5.213 120.916 115.700 0.005 0.000 2.289 166 S HA 0.226 4.696 4.470 -0.000 0.000 0.193 166 S C -2.094 172.520 174.600 0.023 0.000 1.002 166 S CA 0.052 58.260 58.200 0.012 0.000 0.951 166 S CB -1.150 62.054 63.200 0.008 0.000 0.920 166 S HN 0.620 nan 8.310 nan 0.000 0.502 167 P HA 0.600 nan 4.420 nan 0.000 0.280 167 P C -1.582 175.746 177.300 0.046 0.000 1.386 167 P CA 0.224 63.354 63.100 0.049 0.000 0.899 167 P CB 0.868 32.615 31.700 0.077 0.000 1.098 168 A N 2.874 125.716 122.820 0.036 0.000 2.333 168 A HA 0.485 4.805 4.320 -0.000 0.000 0.298 168 A C 0.593 178.192 177.584 0.025 0.000 1.239 168 A CA -0.381 51.675 52.037 0.033 0.000 0.896 168 A CB -0.140 18.875 19.000 0.026 0.000 1.421 168 A HN 0.433 nan 8.150 nan 0.000 0.433 169 G N 0.594 109.410 108.800 0.026 0.000 3.518 169 G HA2 0.327 4.287 3.960 -0.000 0.000 0.273 169 G HA3 0.327 4.287 3.960 -0.000 0.000 0.273 169 G C -0.073 174.838 174.900 0.019 0.000 1.199 169 G CA -0.206 44.907 45.100 0.021 0.000 0.899 169 G HN 0.654 nan 8.290 nan 0.000 0.533 170 N N 0.787 119.498 118.700 0.019 0.000 2.800 170 N HA 0.568 5.308 4.740 -0.000 0.000 0.240 170 N C 0.102 175.618 175.510 0.011 0.000 1.096 170 N CA -0.334 52.726 53.050 0.017 0.000 0.877 170 N CB 1.697 40.198 38.487 0.023 0.000 1.138 170 N HN 0.236 nan 8.380 nan 0.000 0.509 171 A N 0.000 122.824 122.820 0.007 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.038 52.037 0.002 0.000 0.836 171 A CB 0.000 19.001 19.000 0.002 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486