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 3ohd_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.971 176.300 -0.548 0.000 2.045 5 D CA 0.000 53.818 54.000 -0.303 0.000 0.868 5 D CB 0.000 40.704 40.800 -0.159 0.000 0.688 6 F N 0.775 120.727 119.950 0.004 0.000 3.124 6 F HA 0.433 4.960 4.527 0.000 0.000 0.280 6 F C 1.944 177.746 175.800 0.004 0.000 1.519 6 F CA -0.773 57.228 58.000 0.002 0.000 0.994 6 F CB 0.017 39.017 39.000 -0.000 0.000 1.823 6 F HN 0.443 nan 8.300 nan 0.000 0.390 7 E N 0.647 120.994 120.200 0.246 0.000 2.021 7 E HA -0.013 4.337 4.350 0.000 0.000 0.191 7 E C -0.550 176.109 176.600 0.098 0.000 0.971 7 E CA 1.169 57.643 56.400 0.123 0.000 0.825 7 E CB 0.069 29.822 29.700 0.088 0.000 0.788 7 E HN 0.380 nan 8.360 nan 0.000 0.460 8 E N -0.202 120.051 120.200 0.088 0.000 5.278 8 E HA -0.180 4.170 4.350 0.000 0.000 0.173 8 E C -1.273 175.357 176.600 0.050 0.000 1.365 8 E CA 0.235 56.678 56.400 0.070 0.000 1.205 8 E CB -0.833 28.917 29.700 0.083 0.000 1.015 8 E HN 0.168 nan 8.360 nan 0.000 0.350 9 K N 4.180 124.603 120.400 0.039 0.000 2.207 9 K HA 0.527 4.847 4.320 0.000 0.000 0.255 9 K C -0.244 176.378 176.600 0.037 0.000 0.941 9 K CA -0.821 55.486 56.287 0.034 0.000 0.825 9 K CB 1.305 33.821 32.500 0.026 0.000 1.119 9 K HN 0.412 nan 8.250 nan 0.000 0.430 10 M N 7.146 126.769 119.600 0.039 0.000 2.088 10 M HA 0.149 4.629 4.480 0.000 0.000 0.346 10 M C 0.042 176.371 176.300 0.048 0.000 1.111 10 M CA -0.621 54.707 55.300 0.047 0.000 1.017 10 M CB 0.769 33.397 32.600 0.046 0.000 1.568 10 M HN 0.761 nan 8.290 nan 0.000 0.445 11 I N 4.954 125.558 120.570 0.057 0.000 2.130 11 I HA -0.025 4.145 4.170 0.000 0.000 0.234 11 I C 0.627 176.783 176.117 0.065 0.000 1.067 11 I CA 1.128 62.461 61.300 0.056 0.000 1.339 11 I CB -0.357 37.678 38.000 0.058 0.000 1.073 11 I HN 0.637 nan 8.210 nan 0.000 0.405 12 L N -1.007 120.271 121.223 0.091 0.000 2.582 12 L HA 0.590 4.930 4.340 0.000 0.000 0.257 12 L C -1.543 175.399 176.870 0.121 0.000 0.974 12 L CA -0.783 54.114 54.840 0.095 0.000 0.851 12 L CB 1.980 44.094 42.059 0.091 0.000 1.424 12 L HN -0.080 nan 8.230 nan 0.000 0.412 13 I N 2.531 123.167 120.570 0.110 0.000 2.533 13 I HA 0.681 4.851 4.170 0.000 0.000 0.290 13 I C -0.204 175.989 176.117 0.126 0.000 1.056 13 I CA -0.130 61.246 61.300 0.127 0.000 1.057 13 I CB 1.932 40.004 38.000 0.120 0.000 1.240 13 I HN 0.869 nan 8.210 nan 0.000 0.423 14 R N 5.115 125.693 120.500 0.129 0.000 2.795 14 R HA 0.740 5.080 4.340 0.000 0.000 0.275 14 R C -0.923 175.368 176.300 -0.015 0.000 0.981 14 R CA -1.044 55.100 56.100 0.072 0.000 0.917 14 R CB 1.767 32.114 30.300 0.080 0.000 1.202 14 R HN 0.527 nan 8.270 nan 0.000 0.469 15 R N 2.033 122.445 120.500 -0.147 0.000 2.215 15 R HA 0.201 4.541 4.340 0.000 0.000 0.336 15 R C -0.497 175.703 176.300 -0.165 0.000 0.996 15 R CA -0.211 55.630 56.100 -0.432 0.000 0.847 15 R CB 1.175 31.098 30.300 -0.630 0.000 1.127 15 R HN 0.931 nan 8.270 nan 0.000 0.465 16 T N 0.959 115.444 114.554 -0.114 0.000 2.888 16 T HA 0.881 5.231 4.350 0.000 0.000 0.283 16 T C -0.147 174.547 174.700 -0.009 0.000 1.013 16 T CA -0.307 61.778 62.100 -0.026 0.000 0.938 16 T CB 1.662 70.528 68.868 -0.003 0.000 1.298 16 T HN 0.678 nan 8.240 nan 0.000 0.580 17 A N 0.359 123.124 122.820 -0.091 0.000 2.583 17 A HA 0.705 5.025 4.320 0.000 0.000 0.292 17 A C -0.897 176.562 177.584 -0.209 0.000 1.045 17 A CA -1.281 50.592 52.037 -0.274 0.000 0.672 17 A CB 0.982 19.652 19.000 -0.549 0.000 1.283 17 A HN 1.217 nan 8.150 nan 0.000 0.419 18 R N 0.310 120.661 120.500 -0.248 0.000 2.922 18 R HA 0.924 5.264 4.340 0.000 0.000 0.256 18 R C -0.756 175.440 176.300 -0.174 0.000 1.138 18 R CA -0.987 55.019 56.100 -0.156 0.000 0.995 18 R CB 0.817 31.057 30.300 -0.100 0.000 1.226 18 R HN 0.511 nan 8.270 nan 0.000 0.481 19 M N 0.807 120.339 119.600 -0.112 0.000 2.705 19 M HA 0.458 4.938 4.480 0.000 0.000 0.311 19 M C -0.790 175.469 176.300 -0.069 0.000 1.214 19 M CA -0.494 54.748 55.300 -0.097 0.000 0.920 19 M CB 1.730 34.287 32.600 -0.073 0.000 1.687 19 M HN 0.712 nan 8.290 nan 0.000 0.481 20 Q N 1.024 120.789 119.800 -0.058 0.000 2.616 20 Q HA 0.380 4.720 4.340 0.000 0.000 0.254 20 Q C -1.838 174.145 176.000 -0.028 0.000 0.975 20 Q CA -0.364 55.417 55.803 -0.037 0.000 0.976 20 Q CB 1.558 30.276 28.738 -0.034 0.000 1.594 20 Q HN 0.899 nan 8.270 nan 0.000 0.425 21 A N 1.496 124.305 122.820 -0.019 0.000 2.583 21 A HA 0.386 4.706 4.320 0.000 0.000 0.249 21 A C 1.278 178.857 177.584 -0.009 0.000 1.035 21 A CA 1.963 53.993 52.037 -0.013 0.000 0.777 21 A CB -0.951 18.044 19.000 -0.008 0.000 0.942 21 A HN 1.802 nan 8.150 nan 0.000 0.516 22 G N 1.300 110.095 108.800 -0.007 0.000 2.436 22 G HA2 0.325 4.285 3.960 0.000 0.000 0.204 22 G HA3 0.325 4.285 3.960 0.000 0.000 0.204 22 G C 1.105 176.005 174.900 0.000 0.000 1.026 22 G CA 0.636 45.736 45.100 -0.001 0.000 0.658 22 G HN 2.719 nan 8.290 nan 0.000 0.499 23 G N -0.439 108.354 108.800 -0.012 0.000 2.364 23 G HA2 0.627 4.587 3.960 0.000 0.000 0.286 23 G HA3 0.627 4.587 3.960 0.000 0.000 0.286 23 G C -1.281 173.582 174.900 -0.062 0.000 1.241 23 G CA 0.151 45.240 45.100 -0.018 0.000 0.887 23 G HN 1.103 nan 8.290 nan 0.000 0.484 24 R N 0.255 120.693 120.500 -0.103 0.000 2.437 24 R HA 0.783 5.123 4.340 0.000 0.000 0.310 24 R C -0.150 175.936 176.300 -0.356 0.000 0.955 24 R CA -0.812 55.131 56.100 -0.262 0.000 0.851 24 R CB 2.601 32.674 30.300 -0.378 0.000 1.161 24 R HN 0.473 nan 8.270 nan 0.000 0.446 25 R N 1.685 122.008 120.500 -0.294 0.000 2.668 25 R HA 0.471 4.811 4.340 0.000 0.000 0.268 25 R C -0.797 175.225 176.300 -0.463 0.000 1.232 25 R CA 0.390 56.383 56.100 -0.177 0.000 1.166 25 R CB 0.519 30.785 30.300 -0.057 0.000 1.179 25 R HN 0.578 nan 8.270 nan 0.000 0.606 26 F N -1.505 118.456 119.950 0.019 0.000 2.894 26 F HA 0.616 5.143 4.527 0.000 0.000 0.332 26 F C -0.466 175.352 175.800 0.029 0.000 1.192 26 F CA -0.763 57.231 58.000 -0.009 0.000 0.980 26 F CB 1.657 40.651 39.000 -0.010 0.000 1.448 26 F HN 0.265 nan 8.300 nan 0.000 0.514 27 R N 0.172 120.825 120.500 0.256 0.000 3.197 27 R HA 0.456 4.796 4.340 0.000 0.000 0.261 27 R C -2.430 173.930 176.300 0.100 0.000 1.015 27 R CA -0.538 55.702 56.100 0.233 0.000 0.949 27 R CB 0.938 31.309 30.300 0.119 0.000 1.256 27 R HN 0.421 nan 8.270 nan 0.000 0.514 28 F N 0.295 120.270 119.950 0.042 0.000 2.579 28 F HA 0.779 5.306 4.527 0.000 0.000 0.324 28 F C 0.855 176.631 175.800 -0.040 0.000 1.058 28 F CA -0.575 57.435 58.000 0.017 0.000 0.944 28 F CB 2.477 41.478 39.000 0.002 0.000 1.245 28 F HN 0.541 nan 8.300 nan 0.000 0.477 29 G N -0.069 108.807 108.800 0.127 0.000 2.482 29 G HA2 0.703 4.663 3.960 0.000 0.000 0.317 29 G HA3 0.703 4.663 3.960 0.000 0.000 0.317 29 G C -1.941 172.941 174.900 -0.030 0.000 1.241 29 G CA -0.995 44.069 45.100 -0.061 0.000 0.967 29 G HN 0.859 nan 8.290 nan 0.000 0.482 30 A N 2.105 124.803 122.820 -0.205 0.000 2.411 30 A HA 0.646 4.966 4.320 0.000 0.000 0.285 30 A C -0.867 176.763 177.584 0.077 0.000 1.129 30 A CA -0.442 51.580 52.037 -0.024 0.000 0.736 30 A CB 0.996 19.984 19.000 -0.020 0.000 1.186 30 A HN 0.673 nan 8.150 nan 0.000 0.445 31 L N 3.799 125.184 121.223 0.269 0.000 2.272 31 L HA 0.666 5.006 4.340 0.000 0.000 0.289 31 L C -1.145 175.822 176.870 0.161 0.000 1.032 31 L CA -0.491 54.555 54.840 0.343 0.000 0.810 31 L CB 1.375 43.624 42.059 0.318 0.000 1.205 31 L HN 0.484 nan 8.230 nan 0.000 0.422 32 V N 4.875 124.862 119.914 0.122 0.000 2.841 32 V HA 0.503 4.623 4.120 0.000 0.000 0.310 32 V C -0.197 175.918 176.094 0.036 0.000 1.090 32 V CA -0.625 61.719 62.300 0.074 0.000 0.930 32 V CB 2.575 34.445 31.823 0.079 0.000 1.014 32 V HN 0.431 nan 8.190 nan 0.000 0.425 33 V N 3.467 123.392 119.914 0.019 0.000 2.994 33 V HA 0.806 4.926 4.120 0.000 0.000 0.318 33 V C -0.544 175.548 176.094 -0.003 0.000 1.085 33 V CA -0.684 61.609 62.300 -0.011 0.000 0.998 33 V CB 2.167 33.979 31.823 -0.018 0.000 1.063 33 V HN 0.598 nan 8.190 nan 0.000 0.447 34 V N 0.287 120.180 119.914 -0.036 0.000 2.924 34 V HA 0.892 5.012 4.120 0.000 0.000 0.300 34 V C -0.188 175.838 176.094 -0.113 0.000 1.227 34 V CA 0.135 62.417 62.300 -0.031 0.000 0.954 34 V CB 2.130 33.946 31.823 -0.013 0.000 1.055 34 V HN 1.244 nan 8.190 nan 0.000 0.429 35 G N 2.461 111.227 108.800 -0.057 0.000 2.657 35 G HA2 0.459 4.419 3.960 0.000 0.000 0.303 35 G HA3 0.459 4.419 3.960 0.000 0.000 0.303 35 G C -0.143 174.800 174.900 0.071 0.000 1.457 35 G CA 0.137 45.171 45.100 -0.109 0.000 0.982 35 G HN 0.753 nan 8.290 nan 0.000 0.583 36 D N 1.182 121.693 120.400 0.184 0.000 2.104 36 D HA -0.139 4.501 4.640 0.000 0.000 0.194 36 D C 1.247 177.619 176.300 0.120 0.000 0.994 36 D CA 1.033 55.205 54.000 0.286 0.000 0.830 36 D CB 0.015 41.053 40.800 0.397 0.000 0.959 36 D HN 0.683 nan 8.370 nan 0.000 0.452 37 R N -1.759 118.779 120.500 0.064 0.000 3.173 37 R HA -0.076 4.264 4.340 0.000 0.000 0.398 37 R C 0.151 176.469 176.300 0.029 0.000 1.030 37 R CA 0.248 56.367 56.100 0.033 0.000 0.860 37 R CB -1.765 28.556 30.300 0.035 0.000 1.729 37 R HN 0.142 nan 8.270 nan 0.000 0.466 38 Q N -0.656 119.162 119.800 0.031 0.000 2.214 38 Q HA 0.231 4.571 4.340 0.000 0.000 0.229 38 Q C 1.138 177.143 176.000 0.008 0.000 0.835 38 Q CA 1.252 57.072 55.803 0.027 0.000 0.953 38 Q CB 1.954 30.721 28.738 0.048 0.000 1.131 38 Q HN 0.577 nan 8.270 nan 0.000 0.501 39 G N 1.233 110.027 108.800 -0.010 0.000 2.200 39 G HA2 -0.132 3.828 3.960 0.000 0.000 0.145 39 G HA3 -0.132 3.828 3.960 0.000 0.000 0.145 39 G C -0.182 174.687 174.900 -0.052 0.000 1.021 39 G CA -0.698 44.388 45.100 -0.024 0.000 0.720 39 G HN 0.074 nan 8.290 nan 0.000 0.494 40 R N 0.080 120.529 120.500 -0.085 0.000 2.480 40 R HA 0.723 5.063 4.340 0.000 0.000 0.306 40 R C -0.340 175.809 176.300 -0.252 0.000 0.958 40 R CA -0.541 55.456 56.100 -0.171 0.000 0.861 40 R CB 2.640 32.814 30.300 -0.211 0.000 1.171 40 R HN 0.523 nan 8.270 nan 0.000 0.445 41 V N -1.334 118.439 119.914 -0.234 0.000 3.188 41 V HA 0.948 5.068 4.120 0.000 0.000 0.305 41 V C -0.384 175.586 176.094 -0.208 0.000 1.232 41 V CA -1.109 61.054 62.300 -0.227 0.000 1.043 41 V CB 2.263 34.003 31.823 -0.139 0.000 1.068 41 V HN 0.843 nan 8.190 nan 0.000 0.439 42 G N 1.120 109.810 108.800 -0.183 0.000 2.753 42 G HA2 0.632 4.592 3.960 0.000 0.000 0.295 42 G HA3 0.632 4.592 3.960 0.000 0.000 0.295 42 G C -2.039 172.795 174.900 -0.110 0.000 1.437 42 G CA -0.701 44.312 45.100 -0.145 0.000 1.094 42 G HN 0.998 nan 8.290 nan 0.000 0.540 43 L N 2.030 123.177 121.223 -0.127 0.000 2.307 43 L HA 0.910 5.250 4.340 0.000 0.000 0.282 43 L C 0.382 177.192 176.870 -0.100 0.000 1.051 43 L CA -0.267 54.493 54.840 -0.133 0.000 0.804 43 L CB 1.723 43.641 42.059 -0.236 0.000 1.197 43 L HN 0.738 nan 8.230 nan 0.000 0.431 44 G N 3.550 112.337 108.800 -0.022 0.000 2.740 44 G HA2 0.468 4.428 3.960 0.000 0.000 0.296 44 G HA3 0.468 4.428 3.960 0.000 0.000 0.296 44 G C -2.097 172.883 174.900 0.132 0.000 1.439 44 G CA -0.376 44.760 45.100 0.059 0.000 1.066 44 G HN 0.389 nan 8.290 nan 0.000 0.527 45 F N 2.297 122.179 119.950 -0.112 0.000 2.444 45 F HA 0.756 5.283 4.527 0.000 0.000 0.342 45 F C 0.306 176.004 175.800 -0.170 0.000 1.121 45 F CA -1.148 56.802 58.000 -0.083 0.000 0.997 45 F CB 2.207 41.199 39.000 -0.013 0.000 1.130 45 F HN 0.598 nan 8.300 nan 0.000 0.454 46 G N 5.166 113.644 108.800 -0.538 0.000 2.644 46 G HA2 0.550 4.510 3.960 0.000 0.000 0.300 46 G HA3 0.550 4.510 3.960 0.000 0.000 0.300 46 G C -1.623 173.026 174.900 -0.419 0.000 1.395 46 G CA -0.793 44.082 45.100 -0.375 0.000 0.964 46 G HN 0.468 nan 8.290 nan 0.000 0.511 47 K N 0.675 120.886 120.400 -0.316 0.000 2.221 47 K HA 0.862 5.182 4.320 0.000 0.000 0.258 47 K C -0.143 176.436 176.600 -0.035 0.000 0.944 47 K CA -0.264 55.913 56.287 -0.184 0.000 0.823 47 K CB 2.353 34.758 32.500 -0.158 0.000 1.113 47 K HN 0.852 nan 8.250 nan 0.000 0.431 48 A N 2.912 125.749 122.820 0.028 0.000 2.594 48 A HA 0.445 4.765 4.320 0.000 0.000 0.296 48 A C -2.495 175.150 177.584 0.101 0.000 1.056 48 A CA -1.201 50.867 52.037 0.052 0.000 0.693 48 A CB 0.787 19.802 19.000 0.023 0.000 1.278 48 A HN 0.464 nan 8.150 nan 0.000 0.408 49 P HA -0.004 nan 4.420 nan 0.000 0.231 49 P C 0.070 177.401 177.300 0.050 0.000 1.154 49 P CA 1.689 64.859 63.100 0.118 0.000 0.762 49 P CB 0.327 32.067 31.700 0.067 0.000 0.790 50 E N -3.035 117.116 120.200 -0.082 0.000 2.392 50 E HA 0.193 4.543 4.350 0.000 0.000 0.279 50 E C 0.771 177.107 176.600 -0.441 0.000 0.964 50 E CA -0.614 55.574 56.400 -0.353 0.000 0.777 50 E CB 0.830 30.401 29.700 -0.216 0.000 1.249 50 E HN -0.402 nan 8.360 nan 0.000 0.449 51 V N 2.999 122.496 119.914 -0.696 0.000 2.214 51 V HA -0.167 3.953 4.120 0.000 0.000 0.247 51 V C -1.246 174.737 176.094 -0.186 0.000 1.051 51 V CA 2.405 64.447 62.300 -0.431 0.000 1.003 51 V CB -1.423 30.180 31.823 -0.366 0.000 0.635 51 V HN 0.650 nan 8.190 nan 0.000 0.447 52 P HA -0.150 nan 4.420 nan 0.000 0.214 52 P C 2.007 179.270 177.300 -0.062 0.000 1.163 52 P CA 1.515 64.563 63.100 -0.086 0.000 0.889 52 P CB -0.152 31.498 31.700 -0.083 0.000 0.790 53 L N -0.867 120.314 121.223 -0.071 0.000 1.997 53 L HA -0.293 4.047 4.340 0.000 0.000 0.216 53 L C 2.555 179.415 176.870 -0.016 0.000 1.074 53 L CA 2.074 56.889 54.840 -0.043 0.000 0.763 53 L CB -1.454 40.578 42.059 -0.045 0.000 0.890 53 L HN -0.032 nan 8.230 nan 0.000 0.434 54 A N -0.167 122.638 122.820 -0.025 0.000 1.865 54 A HA -0.183 4.137 4.320 0.000 0.000 0.217 54 A C 2.296 179.885 177.584 0.009 0.000 1.191 54 A CA 2.218 54.251 52.037 -0.007 0.000 0.623 54 A CB -1.030 17.967 19.000 -0.005 0.000 0.826 54 A HN 0.250 nan 8.150 nan 0.000 0.444 55 V N -0.029 119.888 119.914 0.004 0.000 2.332 55 V HA -0.316 3.804 4.120 0.000 0.000 0.248 55 V C 2.659 178.781 176.094 0.046 0.000 1.055 55 V CA 2.195 64.509 62.300 0.024 0.000 1.038 55 V CB -1.065 30.765 31.823 0.012 0.000 0.651 55 V HN 0.638 nan 8.190 nan 0.000 0.450 56 Q N 1.333 121.152 119.800 0.032 0.000 1.927 56 Q HA -0.265 4.075 4.340 0.000 0.000 0.210 56 Q C 2.338 178.398 176.000 0.101 0.000 1.001 56 Q CA 2.285 58.114 55.803 0.043 0.000 0.862 56 Q CB -0.419 28.321 28.738 0.004 0.000 0.934 56 Q HN 0.660 nan 8.270 nan 0.000 0.420 57 K N 0.229 120.701 120.400 0.120 0.000 2.189 57 K HA -0.242 4.078 4.320 0.000 0.000 0.207 57 K C 2.090 178.938 176.600 0.413 0.000 1.046 57 K CA 1.311 57.763 56.287 0.275 0.000 0.928 57 K CB -0.399 32.305 32.500 0.341 0.000 0.720 57 K HN 0.325 nan 8.250 nan 0.000 0.458 58 A N 1.524 124.483 122.820 0.232 0.000 1.863 58 A HA -0.228 4.092 4.320 0.000 0.000 0.218 58 A C 2.529 180.248 177.584 0.224 0.000 1.233 58 A CA 2.422 54.575 52.037 0.193 0.000 0.655 58 A CB -1.688 17.375 19.000 0.106 0.000 0.839 58 A HN 0.467 nan 8.150 nan 0.000 0.454 59 G N -2.382 106.519 108.800 0.169 0.000 2.442 59 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 59 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 59 G C 1.526 176.524 174.900 0.164 0.000 1.141 59 G CA 1.447 46.634 45.100 0.146 0.000 0.763 59 G HN 0.606 nan 8.290 nan 0.000 0.554 60 Y N 0.869 121.195 120.300 0.043 0.000 2.097 60 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 60 Y C 2.576 178.428 175.900 -0.081 0.000 1.152 60 Y CA 1.616 59.676 58.100 -0.065 0.000 1.136 60 Y CB -0.505 37.840 38.460 -0.191 0.000 0.975 60 Y HN 0.323 nan 8.280 nan 0.000 0.498 61 Y N -0.593 119.678 120.300 -0.048 0.000 2.314 61 Y HA -0.047 4.503 4.550 0.000 0.000 0.293 61 Y C 2.603 178.442 175.900 -0.101 0.000 1.129 61 Y CA 0.698 58.725 58.100 -0.123 0.000 1.201 61 Y CB -0.984 37.475 38.460 -0.001 0.000 0.999 61 Y HN 0.207 nan 8.280 nan 0.000 0.541 62 A N 1.007 123.900 122.820 0.122 0.000 1.859 62 A HA -0.283 4.037 4.320 0.000 0.000 0.217 62 A C 2.233 179.803 177.584 -0.022 0.000 1.198 62 A CA 2.255 54.316 52.037 0.041 0.000 0.629 62 A CB -0.741 18.293 19.000 0.057 0.000 0.830 62 A HN 0.421 nan 8.150 nan 0.000 0.446 63 R N -1.277 119.214 120.500 -0.015 0.000 2.096 63 R HA -0.119 4.221 4.340 0.000 0.000 0.235 63 R C 2.515 178.771 176.300 -0.074 0.000 1.127 63 R CA 1.464 57.556 56.100 -0.014 0.000 0.968 63 R CB -0.303 30.035 30.300 0.063 0.000 0.861 63 R HN 0.623 nan 8.270 nan 0.000 0.440 64 R N 1.208 121.615 120.500 -0.156 0.000 2.094 64 R HA -0.169 4.171 4.340 0.000 0.000 0.239 64 R C 0.335 176.583 176.300 -0.086 0.000 1.137 64 R CA 1.954 57.953 56.100 -0.169 0.000 0.943 64 R CB -0.192 29.957 30.300 -0.251 0.000 0.850 64 R HN 0.077 nan 8.270 nan 0.000 0.433 65 N N 0.186 118.848 118.700 -0.063 0.000 2.501 65 N HA 0.234 4.974 4.740 0.000 0.000 0.245 65 N C -1.238 174.222 175.510 -0.085 0.000 0.974 65 N CA -0.304 52.711 53.050 -0.059 0.000 0.941 65 N CB 0.752 39.212 38.487 -0.045 0.000 1.122 65 N HN 0.082 nan 8.380 nan 0.000 0.507 66 M N 1.830 121.375 119.600 -0.091 0.000 2.667 66 M HA 0.522 5.002 4.480 0.000 0.000 0.286 66 M C -1.312 174.927 176.300 -0.102 0.000 1.270 66 M CA -1.254 53.972 55.300 -0.124 0.000 0.826 66 M CB 2.119 34.610 32.600 -0.181 0.000 1.743 66 M HN 0.208 nan 8.290 nan 0.000 0.460 67 V N 1.009 120.855 119.914 -0.113 0.000 3.007 67 V HA 0.419 4.539 4.120 0.000 0.000 0.311 67 V C -1.406 174.642 176.094 -0.077 0.000 1.120 67 V CA -0.496 61.755 62.300 -0.081 0.000 0.980 67 V CB 2.507 34.287 31.823 -0.072 0.000 1.033 67 V HN 0.907 nan 8.190 nan 0.000 0.429 68 E N 4.580 124.749 120.200 -0.051 0.000 1.963 68 E HA 0.419 4.769 4.350 0.000 0.000 0.274 68 E C -0.958 175.624 176.600 -0.030 0.000 1.061 68 E CA -0.506 55.871 56.400 -0.039 0.000 0.847 68 E CB 1.153 30.838 29.700 -0.025 0.000 1.083 68 E HN 0.386 nan 8.360 nan 0.000 0.402 69 V N 5.766 125.660 119.914 -0.035 0.000 2.370 69 V HA 0.149 4.269 4.120 0.000 0.000 0.257 69 V C -1.728 174.359 176.094 -0.013 0.000 1.064 69 V CA -1.602 60.685 62.300 -0.022 0.000 0.975 69 V CB -0.006 31.800 31.823 -0.028 0.000 1.067 69 V HN 0.715 nan 8.190 nan 0.000 0.485 70 P HA 0.145 nan 4.420 nan 0.000 0.264 70 P C 0.295 177.593 177.300 -0.003 0.000 1.537 70 P CA 0.110 63.204 63.100 -0.009 0.000 1.189 70 P CB 0.375 32.065 31.700 -0.017 0.000 1.687 71 L N 2.346 123.568 121.223 -0.002 0.000 2.420 71 L HA 0.173 4.513 4.340 0.000 0.000 0.198 71 L C 0.805 177.676 176.870 0.001 0.000 1.165 71 L CA 0.241 55.082 54.840 0.002 0.000 0.863 71 L CB -0.315 41.745 42.059 0.002 0.000 1.371 71 L HN 0.351 nan 8.230 nan 0.000 0.536 72 Q N -0.426 119.376 119.800 0.003 0.000 3.067 72 Q HA 0.105 4.445 4.340 0.000 0.000 0.196 72 Q C -0.429 175.574 176.000 0.004 0.000 0.878 72 Q CA -0.112 55.693 55.803 0.002 0.000 1.278 72 Q CB 0.522 29.261 28.738 0.001 0.000 1.633 72 Q HN 0.709 nan 8.270 nan 0.000 0.621 73 N N 1.098 119.800 118.700 0.004 0.000 2.929 73 N HA -0.303 4.437 4.740 0.000 0.000 0.234 73 N C 0.639 176.152 175.510 0.005 0.000 0.908 73 N CA 1.452 54.505 53.050 0.004 0.000 0.993 73 N CB -0.433 38.057 38.487 0.005 0.000 1.075 73 N HN 0.967 nan 8.380 nan 0.000 0.603 74 G N -2.183 106.620 108.800 0.006 0.000 2.179 74 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 74 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 74 G C 0.251 175.155 174.900 0.007 0.000 0.990 74 G CA 1.148 46.252 45.100 0.006 0.000 0.646 74 G HN 0.536 nan 8.290 nan 0.000 0.517 75 T N -0.892 113.667 114.554 0.008 0.000 2.983 75 T HA 0.803 5.153 4.350 0.000 0.000 0.225 75 T C 0.285 174.994 174.700 0.016 0.000 0.929 75 T CA 0.521 62.628 62.100 0.011 0.000 1.413 75 T CB 0.581 69.456 68.868 0.012 0.000 2.852 75 T HN 0.506 nan 8.240 nan 0.000 0.430 76 I N 1.052 121.637 120.570 0.025 0.000 2.913 76 I HA 0.345 4.515 4.170 0.000 0.000 0.302 76 I C -1.640 174.513 176.117 0.060 0.000 1.246 76 I CA -2.506 58.818 61.300 0.041 0.000 1.010 76 I CB 2.850 40.878 38.000 0.047 0.000 1.259 76 I HN 0.438 nan 8.210 nan 0.000 0.434 77 P HA -0.098 nan 4.420 nan 0.000 0.210 77 P C -0.374 177.006 177.300 0.132 0.000 1.191 77 P CA 1.608 64.737 63.100 0.050 0.000 0.917 77 P CB -0.031 31.640 31.700 -0.048 0.000 0.778 78 H N -1.507 117.562 119.070 -0.003 0.000 2.855 78 H HA 0.601 5.157 4.556 0.000 0.000 0.363 78 H C -0.677 174.650 175.328 -0.002 0.000 1.185 78 H CA -1.826 54.221 56.048 -0.002 0.000 1.174 78 H CB -0.082 29.679 29.762 -0.001 0.000 1.857 78 H HN -0.071 nan 8.280 nan 0.000 0.565 79 E N 1.461 121.649 120.200 -0.020 0.000 2.259 79 E HA 0.507 4.857 4.350 0.000 0.000 0.281 79 E C 0.173 176.635 176.600 -0.231 0.000 1.027 79 E CA -0.601 55.737 56.400 -0.102 0.000 0.838 79 E CB 1.061 30.737 29.700 -0.039 0.000 1.066 79 E HN 0.702 nan 8.360 nan 0.000 0.401 80 I N -2.298 118.144 120.570 -0.213 0.000 2.969 80 I HA 0.637 4.807 4.170 0.000 0.000 0.307 80 I C -1.043 175.011 176.117 -0.104 0.000 1.149 80 I CA -1.224 59.953 61.300 -0.206 0.000 1.008 80 I CB 2.536 40.368 38.000 -0.280 0.000 1.232 80 I HN 0.350 nan 8.210 nan 0.000 0.435 81 E N 2.850 123.005 120.200 -0.075 0.000 2.248 81 E HA 0.731 5.081 4.350 0.000 0.000 0.267 81 E C -1.539 175.048 176.600 -0.023 0.000 0.877 81 E CA -0.954 55.423 56.400 -0.038 0.000 0.759 81 E CB 3.340 33.024 29.700 -0.027 0.000 1.182 81 E HN 0.436 nan 8.360 nan 0.000 0.418 82 V N 2.253 122.166 119.914 -0.003 0.000 2.808 82 V HA 0.223 4.343 4.120 0.000 0.000 0.308 82 V C -0.964 175.158 176.094 0.046 0.000 1.099 82 V CA -0.842 61.472 62.300 0.022 0.000 0.920 82 V CB 2.234 34.074 31.823 0.029 0.000 1.014 82 V HN 0.639 nan 8.190 nan 0.000 0.425 83 E N 3.521 123.754 120.200 0.056 0.000 2.156 83 E HA 0.399 4.749 4.350 0.000 0.000 0.279 83 E C -1.411 175.269 176.600 0.134 0.000 0.965 83 E CA -0.488 55.952 56.400 0.067 0.000 0.789 83 E CB 2.156 31.869 29.700 0.021 0.000 1.098 83 E HN 0.492 nan 8.360 nan 0.000 0.397 84 F N 3.329 123.273 119.950 -0.010 0.000 2.307 84 F HA 0.386 4.913 4.527 0.000 0.000 0.369 84 F C 0.937 176.716 175.800 -0.035 0.000 1.076 84 F CA 0.154 58.146 58.000 -0.013 0.000 1.149 84 F CB 0.170 39.173 39.000 0.006 0.000 1.410 84 F HN 0.736 nan 8.300 nan 0.000 0.481 85 G N 4.037 112.611 108.800 -0.377 0.000 2.846 85 G HA2 -0.383 3.577 3.960 0.000 0.000 0.317 85 G HA3 -0.383 3.577 3.960 0.000 0.000 0.317 85 G C 0.971 175.774 174.900 -0.161 0.000 1.210 85 G CA 0.520 45.414 45.100 -0.343 0.000 0.972 85 G HN 1.386 nan 8.290 nan 0.000 0.567 86 A N -0.331 122.413 122.820 -0.127 0.000 2.288 86 A HA 0.668 4.988 4.320 0.000 0.000 0.216 86 A C 1.169 178.740 177.584 -0.021 0.000 1.199 86 A CA 1.566 53.564 52.037 -0.065 0.000 0.891 86 A CB 0.254 19.215 19.000 -0.065 0.000 0.923 86 A HN 1.365 nan 8.150 nan 0.000 0.500 87 S N 0.775 116.482 115.700 0.011 0.000 2.429 87 S HA 0.497 4.967 4.470 0.000 0.000 0.302 87 S C -0.380 174.260 174.600 0.067 0.000 1.115 87 S CA -0.598 57.632 58.200 0.051 0.000 1.095 87 S CB 1.457 64.714 63.200 0.094 0.000 0.987 87 S HN 0.435 nan 8.310 nan 0.000 0.474 88 K N 2.939 123.364 120.400 0.041 0.000 2.259 88 K HA 0.677 4.997 4.320 0.000 0.000 0.252 88 K C -1.465 175.151 176.600 0.027 0.000 0.936 88 K CA -0.740 55.568 56.287 0.035 0.000 0.810 88 K CB 1.296 33.806 32.500 0.017 0.000 1.143 88 K HN 0.699 nan 8.250 nan 0.000 0.427 89 I N 3.708 124.292 120.570 0.023 0.000 2.582 89 I HA 0.333 4.503 4.170 0.000 0.000 0.292 89 I C -1.493 174.622 176.117 -0.003 0.000 1.066 89 I CA -1.007 60.300 61.300 0.010 0.000 1.053 89 I CB 2.051 40.057 38.000 0.010 0.000 1.241 89 I HN 0.343 nan 8.210 nan 0.000 0.421 90 V N 7.759 127.668 119.914 -0.008 0.000 2.417 90 V HA 0.452 4.572 4.120 0.000 0.000 0.291 90 V C -0.741 175.342 176.094 -0.019 0.000 1.024 90 V CA -0.618 61.672 62.300 -0.017 0.000 0.861 90 V CB 1.597 33.412 31.823 -0.014 0.000 0.985 90 V HN 0.378 nan 8.190 nan 0.000 0.436 91 L N 5.526 126.730 121.223 -0.031 0.000 2.342 91 L HA 0.571 4.911 4.340 0.000 0.000 0.276 91 L C -0.207 176.645 176.870 -0.030 0.000 0.997 91 L CA -0.311 54.512 54.840 -0.028 0.000 0.838 91 L CB 1.297 43.336 42.059 -0.033 0.000 1.224 91 L HN 0.576 nan 8.230 nan 0.000 0.416 92 K N 5.638 126.028 120.400 -0.016 0.000 2.426 92 K HA 0.564 4.884 4.320 0.000 0.000 0.254 92 K C -2.597 174.003 176.600 0.000 0.000 0.936 92 K CA -1.733 54.548 56.287 -0.010 0.000 0.801 92 K CB 2.359 34.854 32.500 -0.009 0.000 1.139 92 K HN 0.212 nan 8.250 nan 0.000 0.424 93 P HA 0.098 nan 4.420 nan 0.000 0.276 93 P C -1.243 176.064 177.300 0.012 0.000 1.235 93 P CA -0.226 62.883 63.100 0.015 0.000 0.772 93 P CB 1.405 33.122 31.700 0.029 0.000 0.871 94 A N 3.285 126.111 122.820 0.010 0.000 2.330 94 A HA 0.727 5.047 4.320 0.000 0.000 0.329 94 A C 0.029 177.618 177.584 0.008 0.000 1.135 94 A CA -0.753 51.288 52.037 0.008 0.000 0.817 94 A CB 0.988 19.992 19.000 0.006 0.000 1.269 94 A HN 0.580 nan 8.150 nan 0.000 0.469 95 A N 1.300 124.124 122.820 0.007 0.000 2.386 95 A HA 0.597 4.917 4.320 0.000 0.000 0.248 95 A C -2.391 175.197 177.584 0.006 0.000 1.082 95 A CA -1.214 50.827 52.037 0.006 0.000 0.789 95 A CB -0.778 18.226 19.000 0.006 0.000 1.025 95 A HN 0.565 nan 8.150 nan 0.000 0.490 96 P HA 0.214 nan 4.420 nan 0.000 0.261 96 P C 0.516 177.819 177.300 0.005 0.000 1.173 96 P CA 2.252 65.355 63.100 0.005 0.000 0.760 96 P CB 0.222 31.925 31.700 0.005 0.000 0.783 97 G N 1.801 110.604 108.800 0.005 0.000 2.689 97 G HA2 -0.148 3.812 3.960 0.000 0.000 0.273 97 G HA3 -0.148 3.812 3.960 0.000 0.000 0.273 97 G C 0.356 175.258 174.900 0.004 0.000 1.062 97 G CA 0.103 45.206 45.100 0.004 0.000 1.279 97 G HN 0.517 nan 8.290 nan 0.000 0.547 98 T N -0.629 113.928 114.554 0.004 0.000 3.545 98 T HA 0.643 4.993 4.350 0.000 0.000 0.274 98 T C 1.191 175.893 174.700 0.004 0.000 0.989 98 T CA 1.783 63.886 62.100 0.004 0.000 1.129 98 T CB 0.272 69.142 68.868 0.004 0.000 1.165 98 T HN 2.460 nan 8.240 nan 0.000 0.436 99 G N 0.448 109.250 108.800 0.004 0.000 2.355 99 G HA2 0.115 4.075 3.960 0.000 0.000 0.619 99 G HA3 0.115 4.075 3.960 0.000 0.000 0.619 99 G C -1.437 173.465 174.900 0.004 0.000 1.337 99 G CA -0.456 44.647 45.100 0.004 0.000 0.993 99 G HN 0.494 nan 8.290 nan 0.000 0.599 100 V N 2.041 121.958 119.914 0.003 0.000 2.217 100 V HA 0.408 4.528 4.120 0.000 0.000 0.264 100 V C 0.939 177.035 176.094 0.002 0.000 1.107 100 V CA -0.679 61.622 62.300 0.002 0.000 0.913 100 V CB 0.655 32.479 31.823 0.002 0.000 1.153 100 V HN 0.937 nan 8.190 nan 0.000 0.469 101 I N 1.759 122.330 120.570 0.002 0.000 2.322 101 I HA 0.891 5.061 4.170 0.000 0.000 0.292 101 I C -0.015 176.103 176.117 0.001 0.000 1.060 101 I CA 0.257 61.558 61.300 0.002 0.000 1.309 101 I CB 0.630 38.632 38.000 0.002 0.000 1.415 101 I HN 0.529 nan 8.210 nan 0.000 0.492 102 A N 4.243 127.064 122.820 0.002 0.000 2.544 102 A HA 0.731 5.051 4.320 0.000 0.000 0.291 102 A C -0.186 177.401 177.584 0.004 0.000 1.055 102 A CA -0.241 51.797 52.037 0.002 0.000 0.651 102 A CB 0.450 19.450 19.000 -0.000 0.000 1.296 102 A HN 0.999 nan 8.150 nan 0.000 0.431 103 G N -0.978 107.824 108.800 0.005 0.000 2.651 103 G HA2 0.576 4.536 3.960 0.000 0.000 0.260 103 G HA3 0.576 4.536 3.960 0.000 0.000 0.260 103 G C 1.211 176.115 174.900 0.008 0.000 1.216 103 G CA 0.469 45.573 45.100 0.007 0.000 0.913 103 G HN 1.952 nan 8.290 nan 0.000 0.535 104 A N -0.461 122.366 122.820 0.011 0.000 1.883 104 A HA -0.062 4.258 4.320 0.000 0.000 0.217 104 A C 2.589 180.180 177.584 0.011 0.000 1.186 104 A CA 2.123 54.167 52.037 0.013 0.000 0.624 104 A CB -0.775 18.235 19.000 0.017 0.000 0.822 104 A HN 0.548 nan 8.150 nan 0.000 0.444 105 V N 1.093 121.014 119.914 0.012 0.000 2.220 105 V HA -0.174 3.946 4.120 0.000 0.000 0.246 105 V C 0.040 176.132 176.094 -0.002 0.000 1.049 105 V CA 2.621 64.925 62.300 0.008 0.000 1.003 105 V CB -1.451 30.378 31.823 0.010 0.000 0.634 105 V HN 0.504 nan 8.190 nan 0.000 0.444 106 P HA -0.157 nan 4.420 nan 0.000 0.220 106 P C 1.605 178.900 177.300 -0.009 0.000 1.152 106 P CA 1.471 64.565 63.100 -0.010 0.000 0.812 106 P CB -0.071 31.625 31.700 -0.006 0.000 0.792 107 R N 0.695 121.193 120.500 -0.003 0.000 2.075 107 R HA -0.107 4.233 4.340 0.000 0.000 0.230 107 R C 2.296 178.595 176.300 -0.003 0.000 1.140 107 R CA 1.875 57.974 56.100 -0.002 0.000 0.928 107 R CB -1.222 29.080 30.300 0.002 0.000 0.834 107 R HN -0.012 nan 8.270 nan 0.000 0.429 108 A N 1.796 124.617 122.820 0.000 0.000 1.863 108 A HA -0.259 4.061 4.320 0.000 0.000 0.218 108 A C 2.302 179.881 177.584 -0.009 0.000 1.233 108 A CA 2.316 54.353 52.037 0.001 0.000 0.655 108 A CB -1.095 17.908 19.000 0.006 0.000 0.839 108 A HN 0.503 nan 8.150 nan 0.000 0.454 109 I N -0.500 120.060 120.570 -0.017 0.000 2.229 109 I HA -0.305 3.865 4.170 0.000 0.000 0.250 109 I C 2.337 178.435 176.117 -0.031 0.000 1.096 109 I CA 1.380 62.661 61.300 -0.032 0.000 1.358 109 I CB -0.460 37.514 38.000 -0.045 0.000 1.047 109 I HN 0.335 nan 8.210 nan 0.000 0.422 110 L N -0.028 121.183 121.223 -0.021 0.000 2.240 110 L HA -0.100 4.240 4.340 0.000 0.000 0.211 110 L C 2.441 179.303 176.870 -0.013 0.000 1.106 110 L CA 1.063 55.892 54.840 -0.018 0.000 0.793 110 L CB -0.416 41.636 42.059 -0.012 0.000 0.927 110 L HN 0.320 nan 8.230 nan 0.000 0.446 111 E N 0.404 120.599 120.200 -0.008 0.000 2.006 111 E HA -0.194 4.156 4.350 0.000 0.000 0.192 111 E C 2.241 178.839 176.600 -0.004 0.000 0.993 111 E CA 1.059 57.458 56.400 -0.002 0.000 0.808 111 E CB -0.035 29.666 29.700 0.003 0.000 0.764 111 E HN 0.402 nan 8.360 nan 0.000 0.449 112 L N 0.366 121.585 121.223 -0.007 0.000 2.265 112 L HA -0.106 4.234 4.340 0.000 0.000 0.215 112 L C 2.349 179.204 176.870 -0.026 0.000 1.117 112 L CA 0.616 55.450 54.840 -0.009 0.000 0.782 112 L CB -0.508 41.544 42.059 -0.013 0.000 0.914 112 L HN 0.124 nan 8.230 nan 0.000 0.441 113 A N -0.324 122.477 122.820 -0.032 0.000 2.209 113 A HA 0.269 4.589 4.320 0.000 0.000 0.212 113 A C 1.909 179.480 177.584 -0.022 0.000 1.158 113 A CA 1.153 53.166 52.037 -0.040 0.000 0.742 113 A CB -0.284 18.692 19.000 -0.040 0.000 0.790 113 A HN 0.559 nan 8.150 nan 0.000 0.472 114 G N -1.430 107.364 108.800 -0.010 0.000 3.047 114 G HA2 -0.221 3.739 3.960 0.000 0.000 0.203 114 G HA3 -0.221 3.739 3.960 0.000 0.000 0.203 114 G C 0.433 175.333 174.900 0.000 0.000 1.444 114 G CA 0.043 45.143 45.100 -0.001 0.000 1.020 114 G HN 1.359 nan 8.290 nan 0.000 0.563 115 V N 1.187 121.100 119.914 -0.002 0.000 2.988 115 V HA 0.242 4.362 4.120 0.000 0.000 0.272 115 V C 1.381 177.477 176.094 0.003 0.000 1.539 115 V CA 1.924 64.225 62.300 0.001 0.000 1.508 115 V CB 0.215 32.038 31.823 0.000 0.000 0.887 115 V HN 0.907 nan 8.190 nan 0.000 0.522 116 T N 0.636 115.192 114.554 0.004 0.000 2.980 116 T HA 0.154 4.504 4.350 0.000 0.000 0.252 116 T C 0.070 174.773 174.700 0.005 0.000 0.962 116 T CA 0.229 62.331 62.100 0.005 0.000 0.932 116 T CB 0.345 69.216 68.868 0.005 0.000 1.188 116 T HN 0.825 nan 8.240 nan 0.000 0.500 117 D N 1.369 121.772 120.400 0.005 0.000 2.408 117 D HA 0.577 5.217 4.640 0.000 0.000 0.261 117 D C -1.325 174.979 176.300 0.006 0.000 1.190 117 D CA -0.250 53.753 54.000 0.005 0.000 0.910 117 D CB 1.821 42.625 40.800 0.006 0.000 1.097 117 D HN 0.177 nan 8.370 nan 0.000 0.522 118 I N 1.159 121.732 120.570 0.004 0.000 2.692 118 I HA 0.305 4.475 4.170 0.000 0.000 0.293 118 I C -1.819 174.299 176.117 0.001 0.000 1.200 118 I CA -0.584 60.718 61.300 0.003 0.000 1.036 118 I CB 2.122 40.123 38.000 0.002 0.000 1.258 118 I HN 0.158 nan 8.210 nan 0.000 0.421 119 L N 6.459 127.682 121.223 0.000 0.000 2.275 119 L HA 0.669 5.009 4.340 0.000 0.000 0.288 119 L C -0.157 176.711 176.870 -0.004 0.000 1.046 119 L CA -0.403 54.437 54.840 -0.001 0.000 0.805 119 L CB 1.484 43.543 42.059 -0.001 0.000 1.193 119 L HN 0.719 nan 8.230 nan 0.000 0.426 120 T N -0.061 114.491 114.554 -0.003 0.000 2.876 120 T HA 0.677 5.027 4.350 0.000 0.000 0.289 120 T C -0.726 173.973 174.700 -0.003 0.000 1.014 120 T CA -0.901 61.197 62.100 -0.005 0.000 0.986 120 T CB 2.490 71.356 68.868 -0.004 0.000 1.021 120 T HN 0.325 nan 8.240 nan 0.000 0.458 121 K N 1.369 121.767 120.400 -0.003 0.000 2.443 121 K HA 0.431 4.751 4.320 0.000 0.000 0.252 121 K C -1.077 175.524 176.600 0.001 0.000 0.933 121 K CA -0.519 55.767 56.287 -0.001 0.000 0.792 121 K CB 2.063 34.561 32.500 -0.002 0.000 1.185 121 K HN 0.801 nan 8.250 nan 0.000 0.425 122 E N 5.233 125.435 120.200 0.003 0.000 2.042 122 E HA 0.248 4.598 4.350 0.000 0.000 0.260 122 E C -0.508 176.097 176.600 0.007 0.000 0.975 122 E CA -0.281 56.123 56.400 0.007 0.000 0.799 122 E CB 0.311 30.016 29.700 0.008 0.000 1.131 122 E HN 0.494 nan 8.360 nan 0.000 0.423 123 L N 2.039 123.266 121.223 0.007 0.000 2.448 123 L HA 0.604 4.944 4.340 0.000 0.000 0.258 123 L C 1.232 178.107 176.870 0.008 0.000 1.104 123 L CA -0.199 54.645 54.840 0.006 0.000 0.800 123 L CB 0.675 42.736 42.059 0.003 0.000 1.241 123 L HN 0.773 nan 8.230 nan 0.000 0.472 124 G N 0.430 109.232 108.800 0.004 0.000 2.575 124 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 124 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 124 G C 0.006 174.908 174.900 0.003 0.000 1.264 124 G CA 0.008 45.109 45.100 0.001 0.000 0.935 124 G HN 0.805 nan 8.290 nan 0.000 0.568 125 S N -0.053 115.647 115.700 0.001 0.000 2.546 125 S HA 0.261 4.731 4.470 0.000 0.000 0.290 125 S C 1.258 175.865 174.600 0.013 0.000 1.262 125 S CA 0.730 58.931 58.200 0.002 0.000 1.083 125 S CB 0.135 63.332 63.200 -0.006 0.000 0.859 125 S HN 0.636 nan 8.310 nan 0.000 0.495 126 R N 3.537 124.043 120.500 0.010 0.000 2.978 126 R HA 0.166 4.506 4.340 0.000 0.000 0.298 126 R C 0.086 176.396 176.300 0.015 0.000 1.296 126 R CA -0.334 55.775 56.100 0.014 0.000 1.181 126 R CB -0.180 30.126 30.300 0.011 0.000 1.348 126 R HN 0.558 nan 8.270 nan 0.000 0.585 127 N N 2.020 120.729 118.700 0.015 0.000 2.429 127 N HA -0.016 4.724 4.740 0.000 0.000 0.271 127 N C -1.807 173.714 175.510 0.018 0.000 1.272 127 N CA -1.568 51.489 53.050 0.012 0.000 0.921 127 N CB 1.176 39.664 38.487 0.001 0.000 1.128 127 N HN -0.035 nan 8.380 nan 0.000 0.481 128 P HA -0.239 nan 4.420 nan 0.000 0.210 128 P C 1.653 178.965 177.300 0.020 0.000 1.151 128 P CA 1.469 64.584 63.100 0.024 0.000 0.949 128 P CB 0.160 31.880 31.700 0.033 0.000 0.786 129 I N -1.061 119.507 120.570 -0.002 0.000 2.132 129 I HA -0.391 3.779 4.170 0.000 0.000 0.238 129 I C 2.045 178.190 176.117 0.046 0.000 1.012 129 I CA 2.039 63.313 61.300 -0.042 0.000 1.288 129 I CB -0.951 36.934 38.000 -0.192 0.000 0.997 129 I HN 0.036 nan 8.210 nan 0.000 0.402 130 N N 0.384 119.103 118.700 0.032 0.000 2.289 130 N HA -0.110 4.630 4.740 0.000 0.000 0.184 130 N C 1.678 177.266 175.510 0.129 0.000 1.016 130 N CA 1.069 54.195 53.050 0.128 0.000 0.872 130 N CB -0.162 38.431 38.487 0.177 0.000 0.973 130 N HN 0.313 nan 8.380 nan 0.000 0.433 131 I N 1.294 121.906 120.570 0.071 0.000 2.142 131 I HA -0.183 3.987 4.170 0.000 0.000 0.240 131 I C 2.368 178.490 176.117 0.008 0.000 1.078 131 I CA 0.653 61.980 61.300 0.044 0.000 1.343 131 I CB -1.642 36.374 38.000 0.027 0.000 1.046 131 I HN -0.006 nan 8.210 nan 0.000 0.405 132 A N 0.770 123.589 122.820 -0.003 0.000 1.859 132 A HA -0.323 3.997 4.320 0.000 0.000 0.218 132 A C 2.281 179.789 177.584 -0.127 0.000 1.242 132 A CA 2.226 54.228 52.037 -0.058 0.000 0.661 132 A CB -1.675 17.289 19.000 -0.060 0.000 0.842 132 A HN 0.405 nan 8.150 nan 0.000 0.455 133 Y N -0.261 119.853 120.300 -0.311 0.000 2.144 133 Y HA -0.314 4.236 4.550 0.000 0.000 0.277 133 Y C 2.927 178.506 175.900 -0.535 0.000 1.229 133 Y CA 1.904 59.667 58.100 -0.560 0.000 1.144 133 Y CB -0.645 37.185 38.460 -1.050 0.000 0.953 133 Y HN 0.395 nan 8.280 nan 0.000 0.515 134 A N -0.920 121.788 122.820 -0.188 0.000 1.855 134 A HA -0.176 4.144 4.320 0.000 0.000 0.215 134 A C 2.286 179.837 177.584 -0.054 0.000 1.191 134 A CA 2.095 54.098 52.037 -0.056 0.000 0.613 134 A CB -1.249 17.794 19.000 0.072 0.000 0.829 134 A HN 0.423 nan 8.150 nan 0.000 0.442 135 T N 0.519 115.038 114.554 -0.057 0.000 2.685 135 T HA -0.224 4.126 4.350 0.000 0.000 0.268 135 T C 1.980 176.638 174.700 -0.070 0.000 1.034 135 T CA 1.840 63.908 62.100 -0.053 0.000 1.149 135 T CB -0.339 68.497 68.868 -0.053 0.000 0.860 135 T HN 0.292 nan 8.240 nan 0.000 0.449 136 M N 1.219 120.752 119.600 -0.111 0.000 2.126 136 M HA -0.051 4.429 4.480 0.000 0.000 0.259 136 M C 2.366 178.618 176.300 -0.080 0.000 1.073 136 M CA 1.474 56.704 55.300 -0.116 0.000 1.103 136 M CB -1.386 31.107 32.600 -0.180 0.000 1.284 136 M HN 0.161 nan 8.290 nan 0.000 0.420 137 E N 0.228 120.380 120.200 -0.080 0.000 2.233 137 E HA -0.187 4.163 4.350 0.000 0.000 0.199 137 E C 1.929 178.521 176.600 -0.014 0.000 1.004 137 E CA 1.479 57.859 56.400 -0.032 0.000 0.819 137 E CB -0.153 29.547 29.700 -0.001 0.000 0.738 137 E HN 0.499 nan 8.360 nan 0.000 0.478 138 A N 1.124 123.931 122.820 -0.022 0.000 1.835 138 A HA -0.189 4.131 4.320 0.000 0.000 0.215 138 A C 2.380 179.958 177.584 -0.011 0.000 1.199 138 A CA 1.443 53.469 52.037 -0.019 0.000 0.615 138 A CB -0.930 18.055 19.000 -0.026 0.000 0.838 138 A HN 0.207 nan 8.150 nan 0.000 0.444 139 L N -1.215 119.998 121.223 -0.016 0.000 1.971 139 L HA -0.283 4.057 4.340 0.000 0.000 0.215 139 L C 2.737 179.611 176.870 0.007 0.000 1.072 139 L CA 2.132 56.970 54.840 -0.004 0.000 0.758 139 L CB -0.696 41.348 42.059 -0.025 0.000 0.889 139 L HN 0.483 nan 8.230 nan 0.000 0.433 140 R N 0.270 120.764 120.500 -0.011 0.000 2.196 140 R HA -0.261 4.079 4.340 0.000 0.000 0.259 140 R C 1.677 177.989 176.300 0.019 0.000 1.154 140 R CA 1.991 58.087 56.100 -0.005 0.000 0.976 140 R CB -0.166 30.125 30.300 -0.015 0.000 0.888 140 R HN 0.510 nan 8.270 nan 0.000 0.453 141 Q N -0.012 119.808 119.800 0.034 0.000 2.217 141 Q HA 0.185 4.525 4.340 0.000 0.000 0.226 141 Q C -0.634 175.452 176.000 0.143 0.000 0.875 141 Q CA -0.278 55.563 55.803 0.063 0.000 0.974 141 Q CB 0.527 29.291 28.738 0.044 0.000 1.079 141 Q HN 0.311 nan 8.270 nan 0.000 0.463 142 L N 1.553 122.865 121.223 0.149 0.000 2.326 142 L HA 0.354 4.694 4.340 0.000 0.000 0.278 142 L C 0.131 177.039 176.870 0.062 0.000 1.092 142 L CA -0.405 54.604 54.840 0.282 0.000 0.810 142 L CB 0.603 42.763 42.059 0.168 0.000 1.153 142 L HN 0.048 nan 8.230 nan 0.000 0.439 143 R N 1.084 121.444 120.500 -0.234 0.000 2.803 143 R HA 0.601 4.941 4.340 0.000 0.000 0.276 143 R C -0.432 175.651 176.300 -0.362 0.000 0.978 143 R CA -0.711 55.210 56.100 -0.298 0.000 0.939 143 R CB 2.049 32.187 30.300 -0.269 0.000 1.179 143 R HN 0.689 nan 8.270 nan 0.000 0.472 144 T N -3.090 111.351 114.554 -0.189 0.000 2.932 144 T HA 0.277 4.627 4.350 0.000 0.000 0.289 144 T C 1.049 175.685 174.700 -0.106 0.000 1.039 144 T CA -0.905 61.112 62.100 -0.138 0.000 1.024 144 T CB 2.197 71.018 68.868 -0.079 0.000 1.090 144 T HN 0.589 nan 8.240 nan 0.000 0.496 145 K N 0.730 121.083 120.400 -0.079 0.000 2.173 145 K HA -0.189 4.131 4.320 0.000 0.000 0.207 145 K C 2.019 178.593 176.600 -0.043 0.000 1.046 145 K CA 1.661 57.916 56.287 -0.055 0.000 0.929 145 K CB -0.801 31.677 32.500 -0.037 0.000 0.720 145 K HN 0.715 nan 8.250 nan 0.000 0.453 146 A N 2.415 125.210 122.820 -0.041 0.000 1.823 146 A HA -0.212 4.108 4.320 0.000 0.000 0.214 146 A C 1.589 179.153 177.584 -0.032 0.000 1.227 146 A CA 2.029 54.047 52.037 -0.031 0.000 0.616 146 A CB -1.145 17.838 19.000 -0.028 0.000 0.874 146 A HN 0.650 nan 8.150 nan 0.000 0.455 147 D N -0.060 120.318 120.400 -0.037 0.000 2.357 147 D HA -0.091 4.549 4.640 0.000 0.000 0.216 147 D C 1.502 177.782 176.300 -0.033 0.000 0.973 147 D CA 1.132 55.113 54.000 -0.032 0.000 0.912 147 D CB -0.925 39.856 40.800 -0.032 0.000 0.900 147 D HN 0.189 nan 8.370 nan 0.000 0.501 148 V N 1.832 121.720 119.914 -0.044 0.000 2.221 148 V HA -0.247 3.873 4.120 0.000 0.000 0.240 148 V C 2.460 178.541 176.094 -0.022 0.000 1.041 148 V CA 2.145 64.423 62.300 -0.037 0.000 0.991 148 V CB -0.829 30.965 31.823 -0.048 0.000 0.634 148 V HN 0.348 nan 8.190 nan 0.000 0.450 149 E N 1.125 121.312 120.200 -0.021 0.000 2.472 149 E HA -0.263 4.087 4.350 0.000 0.000 0.200 149 E C 2.112 178.705 176.600 -0.011 0.000 1.046 149 E CA 0.997 57.389 56.400 -0.013 0.000 0.871 149 E CB -0.483 29.210 29.700 -0.012 0.000 0.806 149 E HN 0.578 nan 8.360 nan 0.000 0.533 150 R N 1.432 121.924 120.500 -0.013 0.000 2.189 150 R HA -0.057 4.283 4.340 0.000 0.000 0.223 150 R C 1.807 178.102 176.300 -0.007 0.000 1.092 150 R CA 0.809 56.903 56.100 -0.010 0.000 0.989 150 R CB -0.040 30.253 30.300 -0.012 0.000 0.876 150 R HN 0.281 nan 8.270 nan 0.000 0.457 151 L N -0.518 120.701 121.223 -0.007 0.000 2.513 151 L HA 0.201 4.541 4.340 0.000 0.000 0.222 151 L C 0.933 177.802 176.870 -0.002 0.000 1.096 151 L CA 0.145 54.983 54.840 -0.004 0.000 0.857 151 L CB 0.102 42.159 42.059 -0.003 0.000 1.026 151 L HN 0.006 nan 8.230 nan 0.000 0.469 152 R N 0.517 121.014 120.500 -0.004 0.000 3.863 152 R HA 0.157 4.497 4.340 0.000 0.000 0.304 152 R C 0.701 177.000 176.300 -0.003 0.000 1.485 152 R CA -0.284 55.815 56.100 -0.002 0.000 1.355 152 R CB 0.370 30.669 30.300 -0.002 0.000 1.457 152 R HN 0.125 nan 8.270 nan 0.000 0.669 153 K N 0.516 120.915 120.400 -0.002 0.000 2.311 153 K HA 0.202 4.522 4.320 0.000 0.000 0.206 153 K C 0.708 177.307 176.600 -0.001 0.000 1.056 153 K CA 0.902 57.188 56.287 -0.002 0.000 1.051 153 K CB -0.188 32.311 32.500 -0.002 0.000 1.299 153 K HN 0.431 nan 8.250 nan 0.000 0.461 154 G N 1.159 109.958 108.800 -0.001 0.000 2.858 154 G HA2 0.188 4.148 3.960 0.000 0.000 0.266 154 G HA3 0.188 4.148 3.960 0.000 0.000 0.266 154 G C -0.238 174.662 174.900 -0.000 0.000 1.023 154 G CA 0.697 45.797 45.100 -0.000 0.000 1.172 154 G HN 0.652 nan 8.290 nan 0.000 0.523 155 E N 0.000 120.200 120.200 -0.000 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440