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 3hvx_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQTVHFQGNP VTVANSIPQA GSKAQTFTLV AKDLSDVTLG QFAGKRKVLN DATA SEQUENCE IFPSIDTGVC AASVRKFNQL ATEIDNTVVL SISADLPFAQ SRFSGAEGLN DATA SEQUENCE NVITLSTFRN AEFLQAYGVA IADGPLKGLA ARAVVVIDEN DNVIFSQLVD DATA SEQUENCE EITTEPDYEA ALAVLKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.573 174.600 -0.045 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 3 Q N 1.152 120.921 119.800 -0.051 0.000 2.458 3 Q HA 0.705 5.047 4.340 0.002 0.000 0.282 3 Q C -1.293 174.668 176.000 -0.065 0.000 1.106 3 Q CA -1.015 54.755 55.803 -0.054 0.000 0.814 3 Q CB 2.463 31.165 28.738 -0.059 0.000 1.425 3 Q HN 0.628 nan 8.270 nan 0.000 0.437 4 T N 1.077 115.588 114.554 -0.072 0.000 2.840 4 T HA 0.519 4.871 4.350 0.002 0.000 0.287 4 T C -0.494 174.102 174.700 -0.174 0.000 0.991 4 T CA -0.560 61.464 62.100 -0.127 0.000 0.964 4 T CB 0.948 69.748 68.868 -0.113 0.000 0.954 4 T HN 0.461 nan 8.240 nan 0.000 0.438 5 V N 0.530 120.303 119.914 -0.235 0.000 3.240 5 V HA 0.749 4.870 4.120 0.002 0.000 0.306 5 V C -0.854 174.919 176.094 -0.534 0.000 1.227 5 V CA -0.892 61.283 62.300 -0.210 0.000 1.047 5 V CB 1.832 33.617 31.823 -0.062 0.000 1.203 5 V HN 0.851 nan 8.190 nan 0.000 0.471 6 H N -0.111 118.991 119.070 0.054 0.000 2.768 6 H HA 0.687 5.244 4.556 0.003 0.000 0.371 6 H C -1.923 173.515 175.328 0.184 0.000 1.151 6 H CA -0.261 55.839 56.048 0.087 0.000 1.165 6 H CB 2.428 32.218 29.762 0.047 0.000 1.722 6 H HN 0.754 nan 8.280 nan 0.000 0.543 7 F N 1.384 121.378 119.950 0.072 0.000 2.605 7 F HA 0.141 4.669 4.527 0.002 0.000 0.320 7 F C -0.144 175.682 175.800 0.043 0.000 1.159 7 F CA -0.485 57.541 58.000 0.044 0.000 0.999 7 F CB 1.309 40.317 39.000 0.012 0.000 1.258 7 F HN 0.680 nan 8.300 nan 0.000 0.464 8 Q N 4.284 123.753 119.800 -0.551 0.000 2.453 8 Q HA -0.184 4.157 4.340 0.002 0.000 0.294 8 Q C 1.068 176.962 176.000 -0.177 0.000 1.295 8 Q CA 1.240 56.761 55.803 -0.470 0.000 0.853 8 Q CB -1.465 26.884 28.738 -0.648 0.000 1.193 8 Q HN 1.619 nan 8.270 nan 0.000 0.461 9 G N -0.905 107.852 108.800 -0.072 0.000 2.166 9 G HA2 -0.328 3.633 3.960 0.002 0.000 0.260 9 G HA3 -0.328 3.633 3.960 0.002 0.000 0.260 9 G C -0.184 174.750 174.900 0.056 0.000 0.986 9 G CA 0.463 45.561 45.100 -0.003 0.000 0.683 9 G HN 0.400 nan 8.290 nan 0.000 0.527 10 N N 0.607 119.355 118.700 0.080 0.000 2.314 10 N HA 0.568 5.310 4.740 0.002 0.000 0.304 10 N C -2.478 173.094 175.510 0.104 0.000 1.073 10 N CA -1.780 51.325 53.050 0.091 0.000 0.822 10 N CB 2.373 40.894 38.487 0.056 0.000 1.280 10 N HN 0.033 nan 8.380 nan 0.000 0.489 11 P HA 0.059 nan 4.420 nan 0.000 0.268 11 P C -0.793 176.453 177.300 -0.090 0.000 1.205 11 P CA -0.049 62.980 63.100 -0.118 0.000 0.771 11 P CB 0.733 32.402 31.700 -0.052 0.000 0.858 12 V N 3.520 123.338 119.914 -0.159 0.000 2.443 12 V HA 0.208 4.329 4.120 0.002 0.000 0.293 12 V C 0.370 176.401 176.094 -0.105 0.000 1.021 12 V CA -0.447 61.800 62.300 -0.088 0.000 0.848 12 V CB 1.694 33.482 31.823 -0.059 0.000 0.998 12 V HN 0.485 nan 8.190 nan 0.000 0.424 13 T N 4.663 119.175 114.554 -0.071 0.000 2.814 13 T HA 0.459 4.810 4.350 0.002 0.000 0.297 13 T C -0.079 174.584 174.700 -0.062 0.000 0.956 13 T CA -0.146 61.915 62.100 -0.064 0.000 1.123 13 T CB 1.105 69.946 68.868 -0.046 0.000 0.902 13 T HN 0.387 nan 8.240 nan 0.000 0.528 14 V N 2.762 122.636 119.914 -0.066 0.000 2.448 14 V HA 0.641 4.762 4.120 0.002 0.000 0.295 14 V C 0.519 176.577 176.094 -0.060 0.000 1.025 14 V CA -1.330 60.932 62.300 -0.065 0.000 0.859 14 V CB 1.384 33.164 31.823 -0.071 0.000 0.988 14 V HN 1.110 nan 8.190 nan 0.000 0.431 15 A N 4.811 127.596 122.820 -0.057 0.000 2.445 15 A HA 0.517 4.839 4.320 0.002 0.000 0.242 15 A C 0.913 178.459 177.584 -0.063 0.000 1.075 15 A CA 0.164 52.169 52.037 -0.054 0.000 0.777 15 A CB -0.202 18.768 19.000 -0.050 0.000 1.013 15 A HN 1.088 nan 8.150 nan 0.000 0.493 16 N N -0.249 118.416 118.700 -0.058 0.000 1.192 16 N HA -0.190 4.551 4.740 0.002 0.000 0.127 16 N C -0.094 175.374 175.510 -0.070 0.000 0.811 16 N CA 1.419 54.430 53.050 -0.064 0.000 0.897 16 N CB -1.153 37.290 38.487 -0.072 0.000 1.110 16 N HN 0.851 nan 8.380 nan 0.000 0.573 17 S N -0.114 115.535 115.700 -0.084 0.000 2.614 17 S HA 0.489 4.960 4.470 0.002 0.000 0.275 17 S C -0.387 174.149 174.600 -0.106 0.000 1.161 17 S CA -0.659 57.489 58.200 -0.087 0.000 0.969 17 S CB 1.610 64.763 63.200 -0.080 0.000 1.059 17 S HN 0.499 nan 8.310 nan 0.000 0.482 18 I N 5.811 126.321 120.570 -0.101 0.000 2.741 18 I HA 0.115 4.287 4.170 0.002 0.000 0.288 18 I C -1.881 174.164 176.117 -0.120 0.000 1.192 18 I CA -1.348 59.888 61.300 -0.106 0.000 1.426 18 I CB 0.726 38.668 38.000 -0.097 0.000 1.367 18 I HN 0.332 nan 8.210 nan 0.000 0.563 19 P HA -0.016 nan 4.420 nan 0.000 0.263 19 P C -1.314 175.921 177.300 -0.110 0.000 1.195 19 P CA 0.168 63.186 63.100 -0.138 0.000 0.762 19 P CB 0.412 32.005 31.700 -0.178 0.000 0.799 20 Q N 1.566 121.308 119.800 -0.097 0.000 2.306 20 Q HA 0.451 4.793 4.340 0.002 0.000 0.241 20 Q C 0.422 176.384 176.000 -0.063 0.000 0.948 20 Q CA -0.712 55.036 55.803 -0.092 0.000 0.886 20 Q CB 0.673 29.364 28.738 -0.078 0.000 1.227 20 Q HN 0.542 nan 8.270 nan 0.000 0.457 21 A N 1.155 123.941 122.820 -0.056 0.000 2.584 21 A HA 0.299 4.621 4.320 0.002 0.000 0.239 21 A C 1.200 178.782 177.584 -0.004 0.000 1.043 21 A CA 1.022 53.053 52.037 -0.010 0.000 0.756 21 A CB -0.778 18.232 19.000 0.017 0.000 0.963 21 A HN 1.009 nan 8.150 nan 0.000 0.511 22 G N 1.546 110.351 108.800 0.008 0.000 2.278 22 G HA2 -0.168 3.793 3.960 0.002 0.000 0.210 22 G HA3 -0.168 3.793 3.960 0.002 0.000 0.210 22 G C 0.503 175.401 174.900 -0.004 0.000 1.000 22 G CA 0.215 45.318 45.100 0.005 0.000 0.635 22 G HN 1.259 nan 8.290 nan 0.000 0.495 23 S N 2.114 117.804 115.700 -0.017 0.000 2.549 23 S HA 0.477 4.948 4.470 0.002 0.000 0.279 23 S C 0.477 175.064 174.600 -0.021 0.000 1.321 23 S CA -0.311 57.869 58.200 -0.034 0.000 1.054 23 S CB 1.393 64.553 63.200 -0.067 0.000 0.899 23 S HN 0.323 nan 8.310 nan 0.000 0.497 24 K N 2.414 122.800 120.400 -0.023 0.000 2.447 24 K HA 0.183 4.504 4.320 0.002 0.000 0.281 24 K C 0.130 176.715 176.600 -0.025 0.000 1.031 24 K CA -0.075 56.207 56.287 -0.009 0.000 1.019 24 K CB 0.543 33.038 32.500 -0.008 0.000 0.918 24 K HN 0.725 nan 8.250 nan 0.000 0.476 25 A N 4.954 127.790 122.820 0.028 0.000 2.409 25 A HA 0.128 4.450 4.320 0.002 0.000 0.267 25 A C 0.161 177.798 177.584 0.088 0.000 1.127 25 A CA -0.239 51.839 52.037 0.068 0.000 0.795 25 A CB 0.212 19.353 19.000 0.235 0.000 1.061 25 A HN 0.730 nan 8.150 nan 0.000 0.502 26 Q N 0.973 120.780 119.800 0.012 0.000 2.354 26 Q HA 0.341 4.682 4.340 0.002 0.000 0.244 26 Q C 0.686 176.898 176.000 0.354 0.000 0.969 26 Q CA 0.034 55.915 55.803 0.131 0.000 0.885 26 Q CB 0.692 29.456 28.738 0.044 0.000 1.241 26 Q HN 0.858 nan 8.270 nan 0.000 0.461 27 T N -0.428 114.249 114.554 0.205 0.000 2.903 27 T HA 0.377 4.728 4.350 0.002 0.000 0.314 27 T C -0.304 174.592 174.700 0.327 0.000 1.078 27 T CA -0.357 61.818 62.100 0.125 0.000 1.114 27 T CB 0.056 68.953 68.868 0.048 0.000 0.987 27 T HN 0.441 nan 8.240 nan 0.000 0.548 28 F N -1.840 118.235 119.950 0.208 0.000 2.686 28 F HA 0.741 5.270 4.527 0.002 0.000 0.311 28 F C -0.939 174.905 175.800 0.074 0.000 1.128 28 F CA -1.262 56.848 58.000 0.184 0.000 0.946 28 F CB 1.191 40.353 39.000 0.271 0.000 1.336 28 F HN 0.579 nan 8.300 nan 0.000 0.457 29 T N 3.019 117.783 114.554 0.350 0.000 2.841 29 T HA 0.771 5.122 4.350 0.002 0.000 0.285 29 T C -0.708 174.081 174.700 0.147 0.000 0.991 29 T CA -0.463 61.757 62.100 0.199 0.000 0.966 29 T CB 1.364 70.285 68.868 0.088 0.000 0.962 29 T HN 0.641 nan 8.240 nan 0.000 0.438 30 L N 1.725 123.015 121.223 0.111 0.000 2.250 30 L HA 0.800 5.141 4.340 0.002 0.000 0.252 30 L C -0.914 175.959 176.870 0.005 0.000 1.054 30 L CA -1.372 53.452 54.840 -0.027 0.000 0.856 30 L CB 1.937 43.888 42.059 -0.181 0.000 1.443 30 L HN 0.293 nan 8.230 nan 0.000 0.427 31 V N 0.549 120.463 119.914 -0.000 0.000 2.459 31 V HA 0.693 4.814 4.120 0.002 0.000 0.295 31 V C 0.202 176.321 176.094 0.042 0.000 1.029 31 V CA -0.585 61.741 62.300 0.044 0.000 0.874 31 V CB 1.414 33.308 31.823 0.118 0.000 0.985 31 V HN 0.828 nan 8.190 nan 0.000 0.438 32 A N 3.898 126.743 122.820 0.041 0.000 2.246 32 A HA 0.495 4.816 4.320 0.002 0.000 0.291 32 A C 1.271 178.858 177.584 0.006 0.000 1.103 32 A CA -0.021 52.037 52.037 0.035 0.000 0.844 32 A CB 0.388 19.419 19.000 0.052 0.000 1.136 32 A HN 1.029 nan 8.150 nan 0.000 0.500 33 K N -0.530 119.875 120.400 0.009 0.000 2.280 33 K HA -0.154 4.168 4.320 0.002 0.000 0.202 33 K C 0.258 176.866 176.600 0.013 0.000 1.047 33 K CA 2.002 58.285 56.287 -0.007 0.000 0.942 33 K CB -0.109 32.403 32.500 0.020 0.000 0.739 33 K HN 0.637 nan 8.250 nan 0.000 0.457 34 D N 0.921 121.341 120.400 0.032 0.000 2.349 34 D HA -0.008 4.634 4.640 0.002 0.000 0.214 34 D C 0.645 176.981 176.300 0.059 0.000 1.063 34 D CA -0.044 53.989 54.000 0.055 0.000 0.847 34 D CB -0.065 40.764 40.800 0.048 0.000 0.933 34 D HN 0.381 nan 8.370 nan 0.000 0.513 35 L N -0.407 120.839 121.223 0.039 0.000 4.639 35 L HA -0.183 4.159 4.340 0.002 0.000 0.402 35 L C 0.057 176.964 176.870 0.063 0.000 1.069 35 L CA 0.395 55.271 54.840 0.059 0.000 1.105 35 L CB -2.525 39.591 42.059 0.097 0.000 2.122 35 L HN 0.247 nan 8.230 nan 0.000 0.662 36 S N -1.310 114.417 115.700 0.046 0.000 2.632 36 S HA 0.575 5.047 4.470 0.002 0.000 0.271 36 S C -0.014 174.605 174.600 0.031 0.000 1.260 36 S CA -0.932 57.288 58.200 0.034 0.000 1.010 36 S CB 2.112 65.327 63.200 0.025 0.000 0.965 36 S HN 0.126 nan 8.310 nan 0.000 0.534 37 D N 0.921 121.333 120.400 0.020 0.000 2.304 37 D HA 0.485 5.127 4.640 0.002 0.000 0.250 37 D C -0.643 175.667 176.300 0.017 0.000 1.107 37 D CA -0.127 53.883 54.000 0.017 0.000 0.885 37 D CB 1.553 42.357 40.800 0.006 0.000 1.192 37 D HN 0.346 nan 8.370 nan 0.000 0.436 38 V N 1.868 121.806 119.914 0.040 0.000 2.656 38 V HA 0.455 4.576 4.120 0.002 0.000 0.307 38 V C 0.365 176.504 176.094 0.075 0.000 1.051 38 V CA -0.688 61.642 62.300 0.050 0.000 0.893 38 V CB 2.128 34.020 31.823 0.115 0.000 0.999 38 V HN 0.726 nan 8.190 nan 0.000 0.426 39 T N 1.553 116.101 114.554 -0.009 0.000 2.940 39 T HA 0.484 4.836 4.350 0.002 0.000 0.288 39 T C 0.741 175.339 174.700 -0.169 0.000 1.033 39 T CA -0.570 61.477 62.100 -0.088 0.000 1.033 39 T CB 1.630 70.431 68.868 -0.112 0.000 1.079 39 T HN 0.365 nan 8.240 nan 0.000 0.496 40 L N 2.145 123.023 121.223 -0.576 0.000 2.127 40 L HA 0.182 4.523 4.340 0.002 0.000 0.211 40 L C 2.339 179.136 176.870 -0.122 0.000 1.089 40 L CA 2.431 56.958 54.840 -0.522 0.000 0.757 40 L CB -1.191 40.278 42.059 -0.984 0.000 0.899 40 L HN 0.982 nan 8.230 nan 0.000 0.434 41 G N -1.063 107.637 108.800 -0.166 0.000 2.484 41 G HA2 -0.243 3.719 3.960 0.002 0.000 0.218 41 G HA3 -0.243 3.719 3.960 0.002 0.000 0.218 41 G C 1.334 176.149 174.900 -0.142 0.000 1.130 41 G CA 0.542 45.576 45.100 -0.109 0.000 0.784 41 G HN 0.678 nan 8.290 nan 0.000 0.543 42 Q N -0.406 119.241 119.800 -0.255 0.000 2.444 42 Q HA 0.133 4.475 4.340 0.002 0.000 0.206 42 Q C 0.658 176.305 176.000 -0.588 0.000 0.948 42 Q CA 0.217 55.780 55.803 -0.399 0.000 0.946 42 Q CB -0.223 28.244 28.738 -0.451 0.000 1.027 42 Q HN 0.417 nan 8.270 nan 0.000 0.513 43 F N 1.397 121.324 119.950 -0.039 0.000 2.660 43 F HA 0.439 4.968 4.527 0.003 0.000 0.297 43 F C 0.856 176.649 175.800 -0.011 0.000 1.132 43 F CA -0.655 57.336 58.000 -0.015 0.000 1.372 43 F CB -0.114 38.887 39.000 0.002 0.000 1.003 43 F HN 0.062 nan 8.300 nan 0.000 0.524 44 A N 0.305 123.151 122.820 0.044 0.000 2.561 44 A HA 0.374 4.695 4.320 0.002 0.000 0.234 44 A C 1.658 179.273 177.584 0.052 0.000 1.055 44 A CA 0.967 53.027 52.037 0.039 0.000 0.756 44 A CB -0.586 18.412 19.000 -0.003 0.000 0.986 44 A HN 1.040 nan 8.150 nan 0.000 0.505 45 G N 1.557 110.389 108.800 0.053 0.000 2.284 45 G HA2 -0.242 3.720 3.960 0.002 0.000 0.247 45 G HA3 -0.242 3.720 3.960 0.002 0.000 0.247 45 G C 0.342 175.278 174.900 0.060 0.000 1.012 45 G CA 0.819 45.947 45.100 0.047 0.000 0.618 45 G HN 0.899 nan 8.290 nan 0.000 0.521 46 K N 0.288 120.741 120.400 0.088 0.000 2.095 46 K HA 0.687 5.008 4.320 0.002 0.000 0.252 46 K C 0.153 176.801 176.600 0.080 0.000 0.977 46 K CA -0.941 55.399 56.287 0.089 0.000 0.900 46 K CB 0.942 33.521 32.500 0.132 0.000 1.060 46 K HN 0.125 nan 8.250 nan 0.000 0.449 47 R N 1.318 121.852 120.500 0.058 0.000 2.459 47 R HA 0.239 4.580 4.340 0.002 0.000 0.281 47 R C -0.791 175.532 176.300 0.038 0.000 1.050 47 R CA -0.399 55.734 56.100 0.056 0.000 1.055 47 R CB 0.448 30.777 30.300 0.047 0.000 1.045 47 R HN 0.334 nan 8.270 nan 0.000 0.495 48 K N 0.608 121.036 120.400 0.047 0.000 2.345 48 K HA 0.460 4.781 4.320 0.002 0.000 0.255 48 K C -1.193 175.436 176.600 0.048 0.000 0.934 48 K CA -0.594 55.694 56.287 0.003 0.000 0.801 48 K CB 2.269 34.770 32.500 0.001 0.000 1.137 48 K HN 0.160 nan 8.250 nan 0.000 0.424 49 V N 4.834 124.765 119.914 0.029 0.000 2.334 49 V HA 0.301 4.422 4.120 0.002 0.000 0.281 49 V C -0.660 175.488 176.094 0.090 0.000 1.016 49 V CA -0.801 61.560 62.300 0.101 0.000 0.832 49 V CB 0.619 32.516 31.823 0.124 0.000 0.999 49 V HN 0.587 nan 8.190 nan 0.000 0.439 50 L N 4.604 125.887 121.223 0.101 0.000 2.268 50 L HA 0.482 4.823 4.340 0.002 0.000 0.289 50 L C 0.215 177.119 176.870 0.057 0.000 1.064 50 L CA -0.258 54.611 54.840 0.049 0.000 0.824 50 L CB 0.367 42.438 42.059 0.019 0.000 1.202 50 L HN 0.465 nan 8.230 nan 0.000 0.433 51 N N 4.748 123.481 118.700 0.055 0.000 2.500 51 N HA 0.417 5.158 4.740 0.002 0.000 0.236 51 N C -0.772 174.587 175.510 -0.252 0.000 1.022 51 N CA -0.168 52.846 53.050 -0.059 0.000 0.935 51 N CB 0.604 39.173 38.487 0.137 0.000 1.147 51 N HN 0.481 nan 8.380 nan 0.000 0.512 52 I N 3.663 124.023 120.570 -0.350 0.000 2.354 52 I HA 0.386 4.557 4.170 0.002 0.000 0.292 52 I C -0.550 175.347 176.117 -0.367 0.000 0.989 52 I CA -0.621 60.553 61.300 -0.211 0.000 1.188 52 I CB 0.727 38.687 38.000 -0.066 0.000 1.342 52 I HN 0.237 nan 8.210 nan 0.000 0.457 53 F N 6.225 126.156 119.950 -0.031 0.000 2.563 53 F HA 0.420 4.948 4.527 0.002 0.000 0.316 53 F C -1.774 173.978 175.800 -0.080 0.000 1.076 53 F CA -1.801 56.160 58.000 -0.064 0.000 0.921 53 F CB 1.347 40.289 39.000 -0.096 0.000 1.209 53 F HN 0.248 nan 8.300 nan 0.000 0.462 54 P HA -0.096 nan 4.420 nan 0.000 0.215 54 P C -0.170 177.119 177.300 -0.018 0.000 1.153 54 P CA 1.239 64.333 63.100 -0.011 0.000 0.853 54 P CB 0.327 31.970 31.700 -0.094 0.000 0.788 55 S N -3.310 112.374 115.700 -0.026 0.000 2.565 55 S HA 0.306 4.778 4.470 0.002 0.000 0.274 55 S C -0.178 174.240 174.600 -0.303 0.000 1.144 55 S CA -0.580 57.543 58.200 -0.128 0.000 0.849 55 S CB 0.137 63.266 63.200 -0.118 0.000 1.103 55 S HN -0.214 nan 8.310 nan 0.000 0.455 56 I N 2.222 122.500 120.570 -0.486 0.000 3.728 56 I HA 0.268 4.440 4.170 0.002 0.000 0.307 56 I C 0.931 176.650 176.117 -0.663 0.000 1.276 56 I CA 0.706 61.453 61.300 -0.922 0.000 1.285 56 I CB 0.124 37.516 38.000 -1.013 0.000 1.038 56 I HN 0.600 nan 8.210 nan 0.000 0.445 57 D N -0.787 119.420 120.400 -0.321 0.000 2.354 57 D HA 0.077 4.718 4.640 0.002 0.000 0.209 57 D C 0.717 176.959 176.300 -0.097 0.000 1.015 57 D CA 0.522 54.429 54.000 -0.155 0.000 0.867 57 D CB 0.351 41.100 40.800 -0.084 0.000 0.933 57 D HN 0.080 nan 8.370 nan 0.000 0.520 58 T N -1.412 113.074 114.554 -0.112 0.000 2.792 58 T HA 0.456 4.807 4.350 0.002 0.000 0.280 58 T C 0.999 175.684 174.700 -0.024 0.000 0.990 58 T CA 0.175 62.251 62.100 -0.040 0.000 0.960 58 T CB 1.224 70.075 68.868 -0.028 0.000 0.939 58 T HN 0.183 nan 8.240 nan 0.000 0.439 59 G N 2.980 111.796 108.800 0.027 0.000 2.220 59 G HA2 -0.211 3.750 3.960 0.002 0.000 0.269 59 G HA3 -0.211 3.750 3.960 0.002 0.000 0.269 59 G C 0.327 175.268 174.900 0.068 0.000 0.977 59 G CA 0.420 45.559 45.100 0.066 0.000 0.634 59 G HN 0.990 nan 8.290 nan 0.000 0.539 60 V N 0.879 120.810 119.914 0.028 0.000 2.532 60 V HA 0.640 4.761 4.120 0.002 0.000 0.295 60 V C 0.392 176.564 176.094 0.129 0.000 1.041 60 V CA -0.506 61.832 62.300 0.063 0.000 0.926 60 V CB 1.448 33.202 31.823 -0.116 0.000 0.992 60 V HN 0.462 nan 8.190 nan 0.000 0.457 61 C N 5.898 125.309 119.300 0.185 0.000 2.295 61 C HA 0.588 5.049 4.460 0.002 0.000 0.331 61 C C 1.723 176.865 174.990 0.255 0.000 1.280 61 C CA -0.003 59.129 59.018 0.190 0.000 1.746 61 C CB 0.374 28.197 27.740 0.138 0.000 2.328 61 C HN 1.102 nan 8.230 nan 0.000 0.521 62 A N 3.258 126.211 122.820 0.222 0.000 1.892 62 A HA -0.113 4.208 4.320 0.002 0.000 0.218 62 A C 2.257 179.840 177.584 -0.002 0.000 1.188 62 A CA 2.418 54.460 52.037 0.009 0.000 0.631 62 A CB -0.780 18.113 19.000 -0.178 0.000 0.822 62 A HN 1.108 nan 8.150 nan 0.000 0.447 63 A N -1.146 121.691 122.820 0.028 0.000 1.969 63 A HA -0.028 4.293 4.320 0.002 0.000 0.218 63 A C 2.437 180.063 177.584 0.070 0.000 1.169 63 A CA 2.034 54.085 52.037 0.024 0.000 0.635 63 A CB -0.850 18.164 19.000 0.024 0.000 0.810 63 A HN 0.609 nan 8.150 nan 0.000 0.445 64 S N -0.412 115.361 115.700 0.121 0.000 2.348 64 S HA -0.142 4.329 4.470 0.002 0.000 0.221 64 S C 1.924 176.652 174.600 0.214 0.000 1.033 64 S CA 1.819 60.124 58.200 0.175 0.000 1.010 64 S CB -0.534 62.795 63.200 0.215 0.000 0.891 64 S HN 0.304 nan 8.310 nan 0.000 0.442 65 V N 3.260 123.332 119.914 0.263 0.000 2.343 65 V HA -0.137 3.984 4.120 0.002 0.000 0.247 65 V C 2.850 179.055 176.094 0.185 0.000 1.051 65 V CA 1.779 64.270 62.300 0.319 0.000 1.036 65 V CB -0.780 31.320 31.823 0.461 0.000 0.654 65 V HN 0.409 nan 8.190 nan 0.000 0.451 66 R N 0.801 121.346 120.500 0.074 0.000 2.096 66 R HA -0.224 4.117 4.340 0.002 0.000 0.240 66 R C 2.280 178.581 176.300 0.001 0.000 1.139 66 R CA 1.995 58.096 56.100 0.002 0.000 0.952 66 R CB -0.766 29.506 30.300 -0.046 0.000 0.854 66 R HN 0.544 nan 8.270 nan 0.000 0.436 67 K N 0.682 121.100 120.400 0.030 0.000 2.057 67 K HA -0.127 4.194 4.320 0.002 0.000 0.206 67 K C 1.944 178.535 176.600 -0.016 0.000 1.050 67 K CA 1.158 57.452 56.287 0.012 0.000 0.935 67 K CB -0.610 31.916 32.500 0.043 0.000 0.715 67 K HN 0.071 nan 8.250 nan 0.000 0.439 68 F N 1.861 121.696 119.950 -0.192 0.000 2.102 68 F HA -0.152 4.376 4.527 0.002 0.000 0.298 68 F C 1.538 177.196 175.800 -0.236 0.000 1.105 68 F CA 1.743 59.522 58.000 -0.368 0.000 1.239 68 F CB -0.735 37.733 39.000 -0.887 0.000 0.991 68 F HN 0.132 nan 8.300 nan 0.000 0.474 69 N N 0.620 119.124 118.700 -0.327 0.000 2.137 69 N HA -0.220 4.521 4.740 0.002 0.000 0.190 69 N C 1.799 177.131 175.510 -0.297 0.000 1.017 69 N CA 1.812 54.668 53.050 -0.322 0.000 0.859 69 N CB -0.513 37.926 38.487 -0.079 0.000 1.002 69 N HN 0.573 nan 8.380 nan 0.000 0.428 70 Q N -0.051 119.622 119.800 -0.211 0.000 2.083 70 Q HA 0.072 4.413 4.340 0.002 0.000 0.198 70 Q C 2.195 178.080 176.000 -0.191 0.000 0.969 70 Q CA 0.616 56.324 55.803 -0.160 0.000 0.838 70 Q CB -0.029 28.651 28.738 -0.097 0.000 0.900 70 Q HN 0.335 nan 8.270 nan 0.000 0.436 71 L N 0.235 121.317 121.223 -0.235 0.000 2.083 71 L HA -0.178 4.164 4.340 0.002 0.000 0.209 71 L C 2.463 179.162 176.870 -0.285 0.000 1.083 71 L CA 0.983 55.696 54.840 -0.212 0.000 0.752 71 L CB -0.494 41.468 42.059 -0.162 0.000 0.899 71 L HN 0.227 nan 8.230 nan 0.000 0.433 72 A N 0.037 122.556 122.820 -0.501 0.000 1.873 72 A HA -0.190 4.131 4.320 0.002 0.000 0.215 72 A C 2.368 179.801 177.584 -0.252 0.000 1.186 72 A CA 2.079 53.840 52.037 -0.460 0.000 0.616 72 A CB -0.961 17.599 19.000 -0.733 0.000 0.823 72 A HN 0.488 nan 8.150 nan 0.000 0.442 73 T N -2.205 112.213 114.554 -0.227 0.000 3.085 73 T HA 0.018 4.370 4.350 0.002 0.000 0.263 73 T C 1.298 175.938 174.700 -0.100 0.000 1.127 73 T CA 1.209 63.227 62.100 -0.136 0.000 1.103 73 T CB -0.235 68.567 68.868 -0.111 0.000 0.921 73 T HN 0.600 nan 8.240 nan 0.000 0.510 74 E N 0.575 120.709 120.200 -0.109 0.000 2.274 74 E HA 0.129 4.481 4.350 0.002 0.000 0.194 74 E C 0.222 176.785 176.600 -0.062 0.000 0.996 74 E CA 0.194 56.549 56.400 -0.075 0.000 0.840 74 E CB -0.137 29.520 29.700 -0.072 0.000 0.772 74 E HN 0.627 nan 8.360 nan 0.000 0.491 75 I N 2.550 123.077 120.570 -0.072 0.000 2.529 75 I HA -0.028 4.143 4.170 0.002 0.000 0.284 75 I C 0.263 176.359 176.117 -0.035 0.000 1.082 75 I CA -0.509 60.761 61.300 -0.049 0.000 1.406 75 I CB 0.498 38.466 38.000 -0.053 0.000 1.405 75 I HN -0.120 nan 8.210 nan 0.000 0.548 76 D N 5.295 125.683 120.400 -0.021 0.000 2.506 76 D HA -0.109 4.532 4.640 0.002 0.000 0.234 76 D C 0.717 177.014 176.300 -0.005 0.000 1.143 76 D CA 0.785 54.779 54.000 -0.011 0.000 0.871 76 D CB 0.082 40.879 40.800 -0.005 0.000 1.190 76 D HN 0.595 nan 8.370 nan 0.000 0.459 77 N N 0.247 118.949 118.700 0.002 0.000 2.738 77 N HA -0.195 4.546 4.740 0.002 0.000 0.249 77 N C -1.447 174.073 175.510 0.016 0.000 1.047 77 N CA 0.838 53.897 53.050 0.015 0.000 0.707 77 N CB -0.760 37.739 38.487 0.020 0.000 0.937 77 N HN 0.302 nan 8.380 nan 0.000 0.545 78 T N -0.393 114.163 114.554 0.003 0.000 2.886 78 T HA 0.611 4.962 4.350 0.002 0.000 0.292 78 T C -0.873 173.813 174.700 -0.024 0.000 1.012 78 T CA -0.441 61.652 62.100 -0.012 0.000 0.982 78 T CB 2.321 71.169 68.868 -0.034 0.000 1.018 78 T HN 0.108 nan 8.240 nan 0.000 0.451 79 V N 3.620 123.507 119.914 -0.044 0.000 2.604 79 V HA 0.689 4.810 4.120 0.002 0.000 0.305 79 V C -0.887 175.133 176.094 -0.123 0.000 1.043 79 V CA -0.563 61.684 62.300 -0.090 0.000 0.888 79 V CB 1.904 33.645 31.823 -0.136 0.000 0.995 79 V HN 0.739 nan 8.190 nan 0.000 0.429 80 V N 7.709 127.560 119.914 -0.104 0.000 2.407 80 V HA 0.445 4.566 4.120 0.002 0.000 0.278 80 V C -0.080 175.965 176.094 -0.081 0.000 1.037 80 V CA -0.447 61.815 62.300 -0.064 0.000 0.900 80 V CB 1.367 33.167 31.823 -0.039 0.000 0.983 80 V HN 0.665 nan 8.190 nan 0.000 0.459 81 L N 4.440 125.615 121.223 -0.080 0.000 2.277 81 L HA 0.433 4.775 4.340 0.002 0.000 0.284 81 L C 0.445 177.323 176.870 0.014 0.000 1.028 81 L CA -0.034 54.756 54.840 -0.083 0.000 0.835 81 L CB 1.525 43.490 42.059 -0.156 0.000 1.215 81 L HN 0.656 nan 8.230 nan 0.000 0.425 82 S N 5.442 121.190 115.700 0.080 0.000 2.399 82 S HA 0.558 5.030 4.470 0.002 0.000 0.301 82 S C -0.388 174.293 174.600 0.136 0.000 1.093 82 S CA -0.427 57.896 58.200 0.206 0.000 1.077 82 S CB -0.116 63.248 63.200 0.273 0.000 0.980 82 S HN 0.457 nan 8.310 nan 0.000 0.494 83 I N 4.514 125.161 120.570 0.129 0.000 2.433 83 I HA 0.544 4.715 4.170 0.002 0.000 0.292 83 I C -0.077 176.104 176.117 0.107 0.000 1.001 83 I CA -0.330 60.973 61.300 0.006 0.000 1.119 83 I CB 2.135 40.044 38.000 -0.153 0.000 1.289 83 I HN 0.770 nan 8.210 nan 0.000 0.438 84 S N 3.713 119.440 115.700 0.044 0.000 2.587 84 S HA 0.582 5.053 4.470 0.002 0.000 0.269 84 S C 0.043 174.657 174.600 0.024 0.000 1.154 84 S CA -0.297 57.938 58.200 0.058 0.000 0.824 84 S CB 1.574 64.798 63.200 0.040 0.000 1.118 84 S HN 0.678 nan 8.310 nan 0.000 0.462 85 A N 0.532 123.371 122.820 0.032 0.000 2.235 85 A HA 0.203 4.524 4.320 0.002 0.000 0.208 85 A C 0.414 178.013 177.584 0.025 0.000 1.172 85 A CA 0.202 52.267 52.037 0.046 0.000 0.786 85 A CB -0.888 18.139 19.000 0.046 0.000 0.804 85 A HN 0.796 nan 8.150 nan 0.000 0.479 86 D N 0.555 120.940 120.400 -0.024 0.000 2.472 86 D HA 0.145 4.786 4.640 0.002 0.000 0.237 86 D C 0.385 176.621 176.300 -0.107 0.000 1.141 86 D CA 0.321 54.282 54.000 -0.065 0.000 0.875 86 D CB 0.716 41.458 40.800 -0.096 0.000 1.192 86 D HN 0.251 nan 8.370 nan 0.000 0.450 87 L N 3.106 124.216 121.223 -0.187 0.000 2.483 87 L HA -0.033 4.308 4.340 0.002 0.000 0.277 87 L C -1.108 175.515 176.870 -0.412 0.000 1.248 87 L CA -1.176 53.399 54.840 -0.442 0.000 0.825 87 L CB -0.165 41.621 42.059 -0.454 0.000 1.096 87 L HN 0.166 nan 8.230 nan 0.000 0.512 88 P HA -0.155 nan 4.420 nan 0.000 0.216 88 P C 1.379 178.481 177.300 -0.331 0.000 1.150 88 P CA 1.540 64.361 63.100 -0.465 0.000 0.837 88 P CB 0.105 31.465 31.700 -0.565 0.000 0.786 89 F N -0.303 119.593 119.950 -0.089 0.000 2.161 89 F HA -0.162 4.367 4.527 0.002 0.000 0.300 89 F C 2.364 178.139 175.800 -0.041 0.000 1.089 89 F CA 0.904 58.867 58.000 -0.060 0.000 1.282 89 F CB -1.461 37.493 39.000 -0.075 0.000 1.010 89 F HN -0.107 nan 8.300 nan 0.000 0.485 90 A N -0.114 122.755 122.820 0.081 0.000 1.970 90 A HA -0.142 4.179 4.320 0.002 0.000 0.216 90 A C 2.133 179.735 177.584 0.030 0.000 1.170 90 A CA 1.012 53.075 52.037 0.042 0.000 0.645 90 A CB -0.616 18.381 19.000 -0.004 0.000 0.816 90 A HN 0.449 nan 8.150 nan 0.000 0.447 91 Q N -0.403 119.394 119.800 -0.005 0.000 2.230 91 Q HA -0.050 4.292 4.340 0.002 0.000 0.202 91 Q C 2.167 178.222 176.000 0.091 0.000 0.963 91 Q CA 1.399 57.216 55.803 0.023 0.000 0.866 91 Q CB -0.073 28.656 28.738 -0.015 0.000 0.931 91 Q HN 0.598 nan 8.270 nan 0.000 0.452 92 S N 0.364 116.104 115.700 0.068 0.000 2.406 92 S HA -0.037 4.435 4.470 0.002 0.000 0.228 92 S C 1.698 176.345 174.600 0.078 0.000 1.020 92 S CA 0.644 58.887 58.200 0.073 0.000 0.965 92 S CB 0.032 63.278 63.200 0.076 0.000 0.798 92 S HN 0.302 nan 8.310 nan 0.000 0.488 93 R N 0.026 120.581 120.500 0.092 0.000 2.081 93 R HA -0.044 4.298 4.340 0.002 0.000 0.235 93 R C 1.972 178.338 176.300 0.111 0.000 1.131 93 R CA 1.345 57.495 56.100 0.084 0.000 0.960 93 R CB -0.440 29.909 30.300 0.080 0.000 0.856 93 R HN 0.355 nan 8.270 nan 0.000 0.436 94 F N 1.844 121.774 119.950 -0.033 0.000 2.102 94 F HA -0.197 4.331 4.527 0.002 0.000 0.298 94 F C 2.170 177.947 175.800 -0.037 0.000 1.105 94 F CA 1.808 59.778 58.000 -0.051 0.000 1.239 94 F CB -0.321 38.623 39.000 -0.092 0.000 0.991 94 F HN -0.059 nan 8.300 nan 0.000 0.474 95 S N -0.195 115.517 115.700 0.020 0.000 2.603 95 S HA 0.214 4.686 4.470 0.002 0.000 0.220 95 S C 1.923 176.479 174.600 -0.073 0.000 0.967 95 S CA 0.199 58.353 58.200 -0.077 0.000 0.920 95 S CB -1.304 61.906 63.200 0.015 0.000 0.773 95 S HN 0.713 nan 8.310 nan 0.000 0.529 96 G N 2.689 111.462 108.800 -0.045 0.000 2.668 96 G HA2 -0.307 3.654 3.960 0.002 0.000 0.429 96 G HA3 -0.307 3.654 3.960 0.002 0.000 0.429 96 G C 0.942 175.823 174.900 -0.032 0.000 1.182 96 G CA 1.142 46.221 45.100 -0.035 0.000 0.911 96 G HN 1.397 nan 8.290 nan 0.000 0.631 97 A N -1.042 121.754 122.820 -0.041 0.000 2.503 97 A HA 0.541 4.862 4.320 0.002 0.000 0.263 97 A C 1.065 178.623 177.584 -0.042 0.000 1.258 97 A CA 0.900 52.918 52.037 -0.032 0.000 0.936 97 A CB 0.356 19.341 19.000 -0.024 0.000 1.070 97 A HN 0.365 nan 8.150 nan 0.000 0.522 98 E N 1.226 121.388 120.200 -0.064 0.000 2.698 98 E HA 0.271 4.622 4.350 0.002 0.000 0.242 98 E C -0.097 176.462 176.600 -0.069 0.000 1.243 98 E CA -0.228 56.130 56.400 -0.070 0.000 1.483 98 E CB 0.156 29.799 29.700 -0.095 0.000 1.495 98 E HN 0.361 nan 8.360 nan 0.000 0.440 99 G N 2.504 111.278 108.800 -0.044 0.000 2.404 99 G HA2 0.388 4.349 3.960 0.002 0.000 0.316 99 G HA3 0.388 4.349 3.960 0.002 0.000 0.316 99 G C 0.240 175.126 174.900 -0.024 0.000 1.074 99 G CA -0.426 44.657 45.100 -0.028 0.000 0.989 99 G HN 0.260 nan 8.290 nan 0.000 0.430 100 L N 1.663 122.868 121.223 -0.030 0.000 2.475 100 L HA 0.146 4.487 4.340 0.002 0.000 0.250 100 L C 0.813 177.672 176.870 -0.017 0.000 1.224 100 L CA -0.965 53.858 54.840 -0.029 0.000 0.821 100 L CB 0.284 42.317 42.059 -0.043 0.000 1.141 100 L HN 0.328 nan 8.230 nan 0.000 0.494 101 N N 1.663 120.353 118.700 -0.016 0.000 2.412 101 N HA -0.057 4.685 4.740 0.002 0.000 0.254 101 N C 0.155 175.661 175.510 -0.007 0.000 1.232 101 N CA 0.542 53.588 53.050 -0.006 0.000 0.880 101 N CB -0.158 38.324 38.487 -0.009 0.000 1.076 101 N HN 0.516 nan 8.380 nan 0.000 0.458 102 N N -0.279 118.428 118.700 0.013 0.000 2.776 102 N HA -0.164 4.578 4.740 0.002 0.000 0.250 102 N C -1.446 174.058 175.510 -0.011 0.000 1.112 102 N CA 0.434 53.493 53.050 0.014 0.000 0.733 102 N CB -1.160 37.327 38.487 0.001 0.000 1.097 102 N HN 0.189 nan 8.380 nan 0.000 0.558 103 V N 1.729 121.643 119.914 -0.000 0.000 2.326 103 V HA 0.456 4.578 4.120 0.002 0.000 0.281 103 V C 0.150 176.260 176.094 0.027 0.000 1.015 103 V CA -0.587 61.714 62.300 0.003 0.000 0.823 103 V CB 1.865 33.690 31.823 0.004 0.000 1.009 103 V HN 0.007 nan 8.190 nan 0.000 0.436 104 I N 4.327 124.910 120.570 0.022 0.000 2.389 104 I HA 0.353 4.524 4.170 0.002 0.000 0.288 104 I C 0.656 176.800 176.117 0.045 0.000 0.999 104 I CA -0.227 61.102 61.300 0.049 0.000 1.129 104 I CB 2.022 40.072 38.000 0.084 0.000 1.288 104 I HN 0.676 nan 8.210 nan 0.000 0.444 105 T N 6.103 120.689 114.554 0.054 0.000 2.832 105 T HA 0.744 5.096 4.350 0.002 0.000 0.296 105 T C -0.382 174.333 174.700 0.025 0.000 0.968 105 T CA -0.491 61.636 62.100 0.046 0.000 1.107 105 T CB 0.973 69.870 68.868 0.048 0.000 0.916 105 T HN 0.405 nan 8.240 nan 0.000 0.517 106 L N 2.470 123.690 121.223 -0.005 0.000 2.431 106 L HA 0.589 4.930 4.340 0.002 0.000 0.266 106 L C -0.038 176.797 176.870 -0.058 0.000 0.978 106 L CA -1.014 53.805 54.840 -0.034 0.000 0.822 106 L CB 2.466 44.478 42.059 -0.078 0.000 1.310 106 L HN 0.760 nan 8.230 nan 0.000 0.409 107 S N -0.359 115.328 115.700 -0.023 0.000 2.509 107 S HA 0.426 4.897 4.470 0.002 0.000 0.297 107 S C 0.643 175.253 174.600 0.018 0.000 1.118 107 S CA -0.182 58.034 58.200 0.027 0.000 1.074 107 S CB 1.450 64.719 63.200 0.115 0.000 1.038 107 S HN 0.746 nan 8.310 nan 0.000 0.498 108 T N 2.034 116.599 114.554 0.019 0.000 3.163 108 T HA 0.106 4.457 4.350 0.002 0.000 0.252 108 T C 1.385 176.100 174.700 0.025 0.000 1.056 108 T CA 0.004 62.100 62.100 -0.008 0.000 0.947 108 T CB -0.848 68.045 68.868 0.041 0.000 1.016 108 T HN 0.699 nan 8.240 nan 0.000 0.554 109 F N 2.809 122.732 119.950 -0.044 0.000 2.250 109 F HA 0.026 4.554 4.527 0.002 0.000 0.301 109 F C 1.692 177.486 175.800 -0.010 0.000 1.077 109 F CA 0.821 58.804 58.000 -0.029 0.000 1.348 109 F CB -0.383 38.590 39.000 -0.045 0.000 1.040 109 F HN 0.283 nan 8.300 nan 0.000 0.509 110 R N -0.148 119.871 120.500 -0.802 0.000 2.659 110 R HA 0.350 4.692 4.340 0.002 0.000 0.418 110 R C -0.619 175.512 176.300 -0.283 0.000 1.076 110 R CA -0.298 55.457 56.100 -0.576 0.000 1.093 110 R CB -0.582 29.216 30.300 -0.836 0.000 1.400 110 R HN 0.122 nan 8.270 nan 0.000 0.583 111 N N 0.650 119.248 118.700 -0.169 0.000 2.622 111 N HA 0.131 4.872 4.740 0.002 0.000 0.293 111 N C 0.229 175.763 175.510 0.040 0.000 1.788 111 N CA 0.172 53.195 53.050 -0.045 0.000 0.860 111 N CB 1.668 40.133 38.487 -0.037 0.000 1.388 111 N HN 0.291 nan 8.380 nan 0.000 0.496 112 A N 1.145 123.978 122.820 0.021 0.000 1.986 112 A HA -0.213 4.108 4.320 0.002 0.000 0.220 112 A C 2.051 179.678 177.584 0.071 0.000 1.171 112 A CA 1.473 53.539 52.037 0.049 0.000 0.640 112 A CB -0.191 18.821 19.000 0.021 0.000 0.811 112 A HN 0.458 nan 8.150 nan 0.000 0.451 113 E N -0.501 119.744 120.200 0.075 0.000 2.267 113 E HA -0.242 4.110 4.350 0.002 0.000 0.197 113 E C 1.677 178.346 176.600 0.115 0.000 0.998 113 E CA 1.369 57.816 56.400 0.078 0.000 0.830 113 E CB -0.757 28.990 29.700 0.078 0.000 0.751 113 E HN 0.626 nan 8.360 nan 0.000 0.491 114 F N 2.099 122.068 119.950 0.031 0.000 2.102 114 F HA -0.099 4.429 4.527 0.002 0.000 0.298 114 F C 2.177 178.004 175.800 0.045 0.000 1.105 114 F CA 1.390 59.406 58.000 0.026 0.000 1.239 114 F CB -0.331 38.590 39.000 -0.132 0.000 0.991 114 F HN -0.076 nan 8.300 nan 0.000 0.474 115 L N -0.041 121.079 121.223 -0.172 0.000 2.083 115 L HA -0.226 4.115 4.340 0.002 0.000 0.209 115 L C 2.646 179.408 176.870 -0.179 0.000 1.083 115 L CA 1.045 55.754 54.840 -0.219 0.000 0.752 115 L CB -0.957 41.086 42.059 -0.026 0.000 0.899 115 L HN 0.225 nan 8.230 nan 0.000 0.433 116 Q N 0.107 119.848 119.800 -0.098 0.000 2.020 116 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 116 Q C 2.470 178.410 176.000 -0.100 0.000 0.982 116 Q CA 1.889 57.647 55.803 -0.076 0.000 0.838 116 Q CB -0.463 28.254 28.738 -0.035 0.000 0.899 116 Q HN 0.536 nan 8.270 nan 0.000 0.423 117 A N -0.207 122.561 122.820 -0.087 0.000 1.930 117 A HA -0.145 4.176 4.320 0.002 0.000 0.217 117 A C 1.486 178.946 177.584 -0.207 0.000 1.175 117 A CA 1.070 53.057 52.037 -0.082 0.000 0.627 117 A CB -0.681 18.354 19.000 0.058 0.000 0.815 117 A HN 0.386 nan 8.150 nan 0.000 0.443 118 Y N -0.438 119.616 120.300 -0.411 0.000 2.470 118 Y HA 0.336 4.887 4.550 0.002 0.000 0.284 118 Y C 1.644 177.373 175.900 -0.284 0.000 1.188 118 Y CA 0.240 58.104 58.100 -0.394 0.000 1.269 118 Y CB 0.028 38.074 38.460 -0.690 0.000 1.094 118 Y HN 0.442 nan 8.280 nan 0.000 0.518 119 G N 0.933 109.646 108.800 -0.145 0.000 2.305 119 G HA2 -0.286 3.675 3.960 0.002 0.000 0.287 119 G HA3 -0.286 3.675 3.960 0.002 0.000 0.287 119 G C 0.418 175.256 174.900 -0.103 0.000 1.036 119 G CA 0.732 45.763 45.100 -0.116 0.000 0.887 119 G HN 0.589 nan 8.290 nan 0.000 0.505 120 V N -3.968 115.874 119.914 -0.119 0.000 3.159 120 V HA 0.793 4.915 4.120 0.002 0.000 0.333 120 V C 0.998 177.045 176.094 -0.079 0.000 1.424 120 V CA 0.322 62.564 62.300 -0.096 0.000 1.125 120 V CB 0.329 32.097 31.823 -0.093 0.000 1.075 120 V HN 1.543 nan 8.190 nan 0.000 0.482 121 A N 1.512 124.286 122.820 -0.077 0.000 2.350 121 A HA 0.688 5.009 4.320 0.002 0.000 0.293 121 A C 0.114 177.667 177.584 -0.052 0.000 1.231 121 A CA -0.333 51.671 52.037 -0.055 0.000 0.883 121 A CB -0.316 18.656 19.000 -0.047 0.000 1.133 121 A HN 0.546 nan 8.150 nan 0.000 0.533 122 I N 2.439 122.978 120.570 -0.052 0.000 2.598 122 I HA 0.075 4.247 4.170 0.002 0.000 0.284 122 I C 1.360 177.451 176.117 -0.043 0.000 1.140 122 I CA 0.248 61.514 61.300 -0.056 0.000 1.420 122 I CB 1.286 39.243 38.000 -0.072 0.000 1.387 122 I HN 0.747 nan 8.210 nan 0.000 0.553 123 A N 4.789 127.585 122.820 -0.040 0.000 2.197 123 A HA 0.119 4.440 4.320 0.002 0.000 0.210 123 A C 0.261 177.831 177.584 -0.023 0.000 1.180 123 A CA 0.438 52.457 52.037 -0.030 0.000 0.846 123 A CB -0.085 18.896 19.000 -0.031 0.000 0.884 123 A HN 0.821 nan 8.150 nan 0.000 0.487 124 D N -3.704 116.681 120.400 -0.024 0.000 2.664 124 D HA 0.498 5.139 4.640 0.002 0.000 0.292 124 D C 0.454 176.750 176.300 -0.005 0.000 1.214 124 D CA 0.126 54.118 54.000 -0.013 0.000 0.932 124 D CB 0.242 41.035 40.800 -0.011 0.000 1.420 124 D HN 1.136 nan 8.370 nan 0.000 0.471 125 G N -0.285 108.522 108.800 0.012 0.000 2.698 125 G HA2 -0.139 3.823 3.960 0.002 0.000 0.233 125 G HA3 -0.139 3.823 3.960 0.002 0.000 0.233 125 G C -1.718 173.203 174.900 0.035 0.000 1.352 125 G CA -0.049 45.074 45.100 0.037 0.000 0.879 125 G HN 0.668 nan 8.290 nan 0.000 0.567 126 P HA 0.071 nan 4.420 nan 0.000 0.225 126 P C 1.717 179.015 177.300 -0.004 0.000 1.156 126 P CA 0.988 64.119 63.100 0.052 0.000 0.787 126 P CB 0.039 31.809 31.700 0.117 0.000 0.802 127 L N -0.478 120.709 121.223 -0.060 0.000 2.627 127 L HA 0.143 4.485 4.340 0.002 0.000 0.232 127 L C 1.312 178.134 176.870 -0.081 0.000 1.150 127 L CA -0.268 54.493 54.840 -0.132 0.000 0.917 127 L CB -0.680 41.207 42.059 -0.287 0.000 1.104 127 L HN -0.043 nan 8.230 nan 0.000 0.445 128 K N 1.046 121.420 120.400 -0.043 0.000 2.484 128 K HA 0.155 4.476 4.320 0.002 0.000 0.280 128 K C 1.175 177.761 176.600 -0.024 0.000 1.013 128 K CA 1.002 57.271 56.287 -0.030 0.000 1.029 128 K CB 0.371 32.863 32.500 -0.014 0.000 0.902 128 K HN 0.215 nan 8.250 nan 0.000 0.481 129 G N 2.931 111.719 108.800 -0.020 0.000 2.195 129 G HA2 -0.236 3.725 3.960 0.002 0.000 0.246 129 G HA3 -0.236 3.725 3.960 0.002 0.000 0.246 129 G C -0.065 174.830 174.900 -0.007 0.000 0.984 129 G CA 0.211 45.307 45.100 -0.007 0.000 0.633 129 G HN 0.487 nan 8.290 nan 0.000 0.525 130 L N 0.464 121.671 121.223 -0.027 0.000 2.331 130 L HA 0.833 5.174 4.340 0.002 0.000 0.268 130 L C 1.008 177.862 176.870 -0.026 0.000 1.015 130 L CA -0.746 54.077 54.840 -0.028 0.000 0.807 130 L CB 1.551 43.573 42.059 -0.061 0.000 1.293 130 L HN 0.257 nan 8.230 nan 0.000 0.451 131 A N 0.711 123.526 122.820 -0.010 0.000 2.354 131 A HA 0.654 4.975 4.320 0.002 0.000 0.269 131 A C 0.145 177.704 177.584 -0.041 0.000 1.109 131 A CA -0.253 51.778 52.037 -0.009 0.000 0.800 131 A CB 0.597 19.617 19.000 0.033 0.000 1.045 131 A HN 0.747 nan 8.150 nan 0.000 0.489 132 A N 1.605 124.390 122.820 -0.057 0.000 2.406 132 A HA 0.499 4.820 4.320 0.002 0.000 0.243 132 A C 0.733 178.272 177.584 -0.074 0.000 1.082 132 A CA -0.314 51.679 52.037 -0.074 0.000 0.786 132 A CB -0.014 18.941 19.000 -0.075 0.000 1.029 132 A HN 0.880 nan 8.150 nan 0.000 0.495 133 R N 0.123 120.573 120.500 -0.083 0.000 2.370 133 R HA 0.493 4.834 4.340 0.002 0.000 0.309 133 R C -0.267 175.951 176.300 -0.136 0.000 1.059 133 R CA 1.270 57.298 56.100 -0.121 0.000 0.981 133 R CB -0.502 29.741 30.300 -0.095 0.000 0.972 133 R HN 1.160 nan 8.270 nan 0.000 0.437 134 A N 2.760 125.474 122.820 -0.177 0.000 2.608 134 A HA 0.612 4.933 4.320 0.002 0.000 0.292 134 A C -1.740 175.770 177.584 -0.125 0.000 1.066 134 A CA -0.709 51.250 52.037 -0.130 0.000 0.676 134 A CB 1.707 20.656 19.000 -0.084 0.000 1.277 134 A HN 0.402 nan 8.150 nan 0.000 0.413 135 V N 0.965 120.855 119.914 -0.040 0.000 2.483 135 V HA 0.600 4.722 4.120 0.002 0.000 0.297 135 V C -0.828 175.345 176.094 0.131 0.000 1.027 135 V CA -0.497 61.841 62.300 0.063 0.000 0.855 135 V CB 1.612 33.519 31.823 0.139 0.000 0.995 135 V HN 0.799 nan 8.190 nan 0.000 0.424 136 V N 5.549 125.556 119.914 0.155 0.000 2.483 136 V HA 0.516 4.637 4.120 0.002 0.000 0.297 136 V C -0.366 175.866 176.094 0.231 0.000 1.027 136 V CA -0.641 61.766 62.300 0.179 0.000 0.855 136 V CB 2.092 34.039 31.823 0.207 0.000 0.995 136 V HN 0.584 nan 8.190 nan 0.000 0.424 137 V N 6.418 126.496 119.914 0.274 0.000 2.398 137 V HA 0.532 4.653 4.120 0.002 0.000 0.286 137 V C -0.166 176.046 176.094 0.196 0.000 1.026 137 V CA -0.375 62.068 62.300 0.238 0.000 0.868 137 V CB 1.717 33.698 31.823 0.263 0.000 0.982 137 V HN 0.677 nan 8.190 nan 0.000 0.443 138 I N 4.650 125.321 120.570 0.169 0.000 2.378 138 I HA 0.390 4.561 4.170 0.002 0.000 0.291 138 I C 0.006 176.195 176.117 0.119 0.000 0.992 138 I CA -0.677 60.717 61.300 0.158 0.000 1.154 138 I CB 1.930 40.047 38.000 0.194 0.000 1.315 138 I HN 0.737 nan 8.210 nan 0.000 0.448 139 D N 5.524 125.985 120.400 0.101 0.000 2.440 139 D HA -0.021 4.620 4.640 0.002 0.000 0.269 139 D C 1.020 177.365 176.300 0.074 0.000 1.249 139 D CA -0.270 53.779 54.000 0.080 0.000 1.055 139 D CB 0.435 41.276 40.800 0.068 0.000 1.104 139 D HN 0.607 nan 8.370 nan 0.000 0.561 140 E N -0.303 119.933 120.200 0.060 0.000 2.347 140 E HA -0.176 4.175 4.350 0.002 0.000 0.196 140 E C 0.199 176.830 176.600 0.051 0.000 1.008 140 E CA 0.712 57.145 56.400 0.056 0.000 0.852 140 E CB -0.822 28.905 29.700 0.045 0.000 0.783 140 E HN 0.559 nan 8.360 nan 0.000 0.505 141 N N 1.252 119.982 118.700 0.049 0.000 2.268 141 N HA 0.006 4.747 4.740 0.002 0.000 0.204 141 N C -0.665 174.874 175.510 0.048 0.000 1.124 141 N CA 0.205 53.280 53.050 0.042 0.000 0.838 141 N CB 0.404 38.912 38.487 0.035 0.000 0.994 141 N HN -0.059 nan 8.380 nan 0.000 0.489 142 D N 0.473 120.911 120.400 0.065 0.000 2.837 142 D HA -0.167 4.475 4.640 0.002 0.000 0.230 142 D C -0.958 175.387 176.300 0.076 0.000 1.152 142 D CA 0.926 54.974 54.000 0.079 0.000 0.736 142 D CB -1.244 39.596 40.800 0.066 0.000 1.084 142 D HN 0.350 nan 8.370 nan 0.000 0.429 143 N N -0.321 118.420 118.700 0.069 0.000 2.400 143 N HA 0.319 5.060 4.740 0.002 0.000 0.288 143 N C 0.026 175.583 175.510 0.078 0.000 1.024 143 N CA -0.476 52.610 53.050 0.059 0.000 0.894 143 N CB 1.728 40.241 38.487 0.043 0.000 1.173 143 N HN -0.152 nan 8.380 nan 0.000 0.487 144 V N 3.377 123.335 119.914 0.072 0.000 2.529 144 V HA 0.015 4.136 4.120 0.002 0.000 0.292 144 V C 1.663 177.806 176.094 0.081 0.000 1.028 144 V CA 0.298 62.650 62.300 0.087 0.000 1.074 144 V CB -0.119 31.734 31.823 0.049 0.000 0.958 144 V HN 0.617 nan 8.190 nan 0.000 0.481 145 I N 2.006 122.647 120.570 0.119 0.000 4.181 145 I HA 0.507 4.679 4.170 0.002 0.000 0.331 145 I C 0.134 176.381 176.117 0.215 0.000 1.312 145 I CA 0.311 61.690 61.300 0.131 0.000 1.146 145 I CB 0.370 38.442 38.000 0.121 0.000 1.074 145 I HN 0.441 nan 8.210 nan 0.000 0.402 146 F N 1.835 121.816 119.950 0.051 0.000 2.650 146 F HA 0.678 5.207 4.527 0.002 0.000 0.310 146 F C -1.166 174.662 175.800 0.046 0.000 1.112 146 F CA -0.429 57.598 58.000 0.045 0.000 0.986 146 F CB 1.855 40.887 39.000 0.053 0.000 1.285 146 F HN 0.051 nan 8.300 nan 0.000 0.440 147 S N 4.835 119.942 115.700 -0.989 0.000 2.537 147 S HA 0.549 5.020 4.470 0.002 0.000 0.270 147 S C -1.856 172.224 174.600 -0.867 0.000 1.142 147 S CA -0.774 57.001 58.200 -0.708 0.000 0.870 147 S CB 2.048 65.082 63.200 -0.275 0.000 1.112 147 S HN 0.923 nan 8.310 nan 0.000 0.466 148 Q N 1.689 121.220 119.800 -0.449 0.000 2.263 148 Q HA 0.504 4.845 4.340 0.002 0.000 0.266 148 Q C -2.099 173.820 176.000 -0.134 0.000 1.002 148 Q CA -0.827 54.828 55.803 -0.247 0.000 0.790 148 Q CB 1.716 30.416 28.738 -0.063 0.000 1.272 148 Q HN 0.804 nan 8.270 nan 0.000 0.435 149 L N 5.330 126.483 121.223 -0.116 0.000 2.282 149 L HA 0.332 4.674 4.340 0.002 0.000 0.287 149 L C -1.090 175.742 176.870 -0.064 0.000 1.075 149 L CA -0.226 54.562 54.840 -0.085 0.000 0.839 149 L CB 1.095 43.107 42.059 -0.079 0.000 1.219 149 L HN 0.442 nan 8.230 nan 0.000 0.434 150 V N 5.324 125.197 119.914 -0.067 0.000 2.493 150 V HA -0.039 4.083 4.120 0.002 0.000 0.292 150 V C 1.295 177.384 176.094 -0.008 0.000 1.016 150 V CA 0.308 62.578 62.300 -0.049 0.000 1.097 150 V CB 0.630 32.407 31.823 -0.075 0.000 0.947 150 V HN 0.842 nan 8.190 nan 0.000 0.479 151 D N 3.574 123.987 120.400 0.020 0.000 2.117 151 D HA -0.136 4.505 4.640 0.002 0.000 0.197 151 D C 1.067 177.456 176.300 0.148 0.000 0.987 151 D CA 1.164 55.217 54.000 0.089 0.000 0.829 151 D CB 0.294 41.149 40.800 0.091 0.000 0.961 151 D HN 0.703 nan 8.370 nan 0.000 0.460 152 E N -0.208 120.049 120.200 0.094 0.000 2.115 152 E HA 0.190 4.541 4.350 0.002 0.000 0.282 152 E C 0.798 177.449 176.600 0.085 0.000 0.987 152 E CA -0.191 56.276 56.400 0.111 0.000 0.797 152 E CB 0.466 30.209 29.700 0.072 0.000 1.086 152 E HN 0.230 nan 8.360 nan 0.000 0.397 153 I N 2.993 123.637 120.570 0.123 0.000 2.361 153 I HA -0.238 3.933 4.170 0.002 0.000 0.251 153 I C 1.488 177.657 176.117 0.087 0.000 1.133 153 I CA 1.788 63.135 61.300 0.077 0.000 1.413 153 I CB 0.119 38.152 38.000 0.055 0.000 1.073 153 I HN 0.705 nan 8.210 nan 0.000 0.424 154 T N -2.985 111.660 114.554 0.152 0.000 3.100 154 T HA 0.039 4.391 4.350 0.002 0.000 0.253 154 T C 0.903 175.649 174.700 0.076 0.000 1.118 154 T CA 0.331 62.514 62.100 0.137 0.000 1.058 154 T CB -0.822 68.150 68.868 0.174 0.000 0.953 154 T HN 0.380 nan 8.240 nan 0.000 0.515 155 T N -0.522 114.058 114.554 0.042 0.000 2.862 155 T HA 0.506 4.857 4.350 0.002 0.000 0.276 155 T C -0.317 174.355 174.700 -0.047 0.000 0.974 155 T CA -0.891 61.212 62.100 0.005 0.000 0.966 155 T CB 1.464 70.329 68.868 -0.005 0.000 1.072 155 T HN 0.218 nan 8.240 nan 0.000 0.538 156 E N 1.827 121.976 120.200 -0.084 0.000 2.283 156 E HA 0.380 4.731 4.350 0.002 0.000 0.278 156 E C -2.129 174.277 176.600 -0.324 0.000 1.027 156 E CA -2.085 54.190 56.400 -0.208 0.000 0.843 156 E CB 0.502 30.107 29.700 -0.158 0.000 1.062 156 E HN 0.486 nan 8.360 nan 0.000 0.401 157 P HA -0.010 nan 4.420 nan 0.000 0.270 157 P C -0.542 176.458 177.300 -0.500 0.000 1.223 157 P CA -0.127 62.680 63.100 -0.488 0.000 0.785 157 P CB 0.512 31.853 31.700 -0.598 0.000 0.923 158 D N 0.801 121.076 120.400 -0.209 0.000 2.545 158 D HA -0.007 4.635 4.640 0.002 0.000 0.227 158 D C 0.898 177.141 176.300 -0.094 0.000 1.150 158 D CA -0.023 53.914 54.000 -0.104 0.000 1.046 158 D CB -0.786 40.026 40.800 0.020 0.000 1.098 158 D HN 0.288 nan 8.370 nan 0.000 0.502 159 Y N 0.855 121.064 120.300 -0.152 0.000 2.256 159 Y HA -0.196 4.355 4.550 0.001 0.000 0.288 159 Y C 2.317 178.183 175.900 -0.056 0.000 1.155 159 Y CA 0.657 58.639 58.100 -0.196 0.000 1.203 159 Y CB 0.326 38.638 38.460 -0.248 0.000 0.980 159 Y HN 0.354 nan 8.280 nan 0.000 0.530 160 E N -0.072 120.191 120.200 0.104 0.000 2.072 160 E HA -0.201 4.150 4.350 0.002 0.000 0.191 160 E C 2.353 178.911 176.600 -0.070 0.000 0.985 160 E CA 0.811 57.235 56.400 0.040 0.000 0.801 160 E CB -0.147 29.574 29.700 0.036 0.000 0.750 160 E HN 0.449 nan 8.360 nan 0.000 0.452 161 A N 0.890 123.617 122.820 -0.154 0.000 1.969 161 A HA -0.027 4.294 4.320 0.002 0.000 0.218 161 A C 2.249 179.415 177.584 -0.695 0.000 1.169 161 A CA 1.417 53.283 52.037 -0.284 0.000 0.635 161 A CB -0.339 18.570 19.000 -0.152 0.000 0.810 161 A HN 0.305 nan 8.150 nan 0.000 0.445 162 A N -0.514 121.809 122.820 -0.827 0.000 1.929 162 A HA 0.118 4.440 4.320 0.002 0.000 0.216 162 A C 2.072 179.467 177.584 -0.314 0.000 1.176 162 A CA 1.210 52.657 52.037 -0.984 0.000 0.628 162 A CB -0.364 18.409 19.000 -0.378 0.000 0.816 162 A HN 0.444 nan 8.150 nan 0.000 0.444 163 L N -1.185 119.973 121.223 -0.109 0.000 2.249 163 L HA -0.012 4.330 4.340 0.002 0.000 0.207 163 L C 2.996 179.836 176.870 -0.049 0.000 1.090 163 L CA 0.714 55.540 54.840 -0.022 0.000 0.802 163 L CB -0.487 41.593 42.059 0.036 0.000 0.947 163 L HN 0.422 nan 8.230 nan 0.000 0.453 164 A N -0.033 122.742 122.820 -0.074 0.000 1.948 164 A HA -0.198 4.123 4.320 0.002 0.000 0.220 164 A C 2.318 179.884 177.584 -0.030 0.000 1.177 164 A CA 1.791 53.800 52.037 -0.047 0.000 0.636 164 A CB -0.831 18.138 19.000 -0.051 0.000 0.815 164 A HN 0.203 nan 8.150 nan 0.000 0.449 165 V N -0.278 119.608 119.914 -0.046 0.000 2.594 165 V HA -0.202 3.920 4.120 0.002 0.000 0.253 165 V C 2.320 178.427 176.094 0.021 0.000 1.069 165 V CA 1.862 64.166 62.300 0.007 0.000 1.082 165 V CB -0.457 31.389 31.823 0.038 0.000 0.680 165 V HN 0.599 nan 8.190 nan 0.000 0.469 166 L N -1.090 120.137 121.223 0.007 0.000 2.492 166 L HA 0.002 4.344 4.340 0.002 0.000 0.223 166 L C 2.449 179.323 176.870 0.006 0.000 1.132 166 L CA 0.636 55.484 54.840 0.013 0.000 0.850 166 L CB -0.394 41.668 42.059 0.005 0.000 0.966 166 L HN 0.217 nan 8.230 nan 0.000 0.454 167 K N 0.947 121.347 120.400 0.001 0.000 2.005 167 K HA 0.162 4.483 4.320 0.002 0.000 0.206 167 K C 1.075 177.680 176.600 0.009 0.000 1.044 167 K CA 0.937 57.225 56.287 0.002 0.000 0.942 167 K CB -0.278 32.221 32.500 -0.002 0.000 0.727 167 K HN 0.178 nan 8.250 nan 0.000 0.439 168 A N 0.000 122.827 122.820 0.012 0.000 2.254 168 A HA 0.000 4.321 4.320 0.002 0.000 0.244 168 A CA 0.000 52.047 52.037 0.017 0.000 0.836 168 A CB 0.000 19.013 19.000 0.022 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486