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 2eym_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNCHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.001 176.870 0.218 0.000 1.165 7 L CA 0.000 54.947 54.840 0.177 0.000 0.813 7 L CB 0.000 42.159 42.059 0.166 0.000 0.961 8 H N 0.802 119.945 119.070 0.122 0.000 2.930 8 H HA 0.566 5.114 4.556 -0.014 0.000 0.371 8 H C -1.714 173.670 175.328 0.094 0.000 1.169 8 H CA -0.840 55.259 56.048 0.086 0.000 1.157 8 H CB 2.049 31.861 29.762 0.083 0.000 1.789 8 H HN 0.418 nan 8.280 nan 0.000 0.547 9 K N 2.887 123.135 120.400 -0.253 0.000 2.205 9 K HA 0.274 4.585 4.320 -0.014 0.000 0.279 9 K C -0.661 175.685 176.600 -0.422 0.000 1.027 9 K CA -0.568 55.536 56.287 -0.305 0.000 0.932 9 K CB 1.404 33.767 32.500 -0.229 0.000 1.032 9 K HN 0.652 nan 8.250 nan 0.000 0.466 10 E N 2.852 122.900 120.200 -0.252 0.000 2.277 10 E HA 0.318 4.659 4.350 -0.014 0.000 0.266 10 E C -2.487 174.142 176.600 0.048 0.000 0.901 10 E CA -2.287 54.088 56.400 -0.041 0.000 0.782 10 E CB 1.717 31.517 29.700 0.167 0.000 1.228 10 E HN 0.326 nan 8.360 nan 0.000 0.424 11 P HA 0.265 nan 4.420 nan 0.000 0.274 11 P C -1.280 176.075 177.300 0.093 0.000 1.231 11 P CA -0.178 62.954 63.100 0.053 0.000 0.790 11 P CB 1.127 32.849 31.700 0.037 0.000 0.951 12 A N 1.257 124.109 122.820 0.053 0.000 2.588 12 A HA 0.760 5.071 4.320 -0.014 0.000 0.290 12 A C -1.085 176.514 177.584 0.025 0.000 1.136 12 A CA -0.440 51.638 52.037 0.068 0.000 0.681 12 A CB 1.009 20.033 19.000 0.041 0.000 1.282 12 A HN 0.408 nan 8.150 nan 0.000 0.421 13 T N 1.134 115.708 114.554 0.034 0.000 2.824 13 T HA 0.498 4.839 4.350 -0.014 0.000 0.282 13 T C -0.554 174.157 174.700 0.019 0.000 0.993 13 T CA -0.336 61.777 62.100 0.022 0.000 0.967 13 T CB 1.155 70.041 68.868 0.030 0.000 0.960 13 T HN 0.804 nan 8.240 nan 0.000 0.441 14 L N 4.097 125.323 121.223 0.006 0.000 2.453 14 L HA 0.369 4.700 4.340 -0.014 0.000 0.272 14 L C 0.412 177.295 176.870 0.021 0.000 1.182 14 L CA 0.543 55.387 54.840 0.007 0.000 0.858 14 L CB -0.102 41.954 42.059 -0.004 0.000 1.120 14 L HN 0.761 nan 8.230 nan 0.000 0.474 15 I N 2.719 123.309 120.570 0.033 0.000 3.132 15 I HA 0.194 4.355 4.170 -0.014 0.000 0.255 15 I C 0.259 176.392 176.117 0.027 0.000 1.118 15 I CA 0.038 61.359 61.300 0.036 0.000 1.463 15 I CB 0.105 38.136 38.000 0.052 0.000 1.356 15 I HN 0.649 nan 8.210 nan 0.000 0.463 16 K N 1.040 121.458 120.400 0.030 0.000 2.557 16 K HA 0.594 4.905 4.320 -0.014 0.000 0.261 16 K C -1.587 175.026 176.600 0.022 0.000 0.932 16 K CA -0.667 55.633 56.287 0.021 0.000 0.829 16 K CB 1.979 34.492 32.500 0.022 0.000 1.358 16 K HN 0.026 nan 8.250 nan 0.000 0.430 17 A N 3.981 126.808 122.820 0.013 0.000 2.401 17 A HA 0.416 4.728 4.320 -0.014 0.000 0.259 17 A C 0.451 178.043 177.584 0.014 0.000 1.103 17 A CA -0.456 51.589 52.037 0.013 0.000 0.789 17 A CB -0.023 18.981 19.000 0.006 0.000 1.035 17 A HN 0.785 nan 8.150 nan 0.000 0.491 18 I N 0.018 120.597 120.570 0.015 0.000 3.300 18 I HA 0.182 4.344 4.170 -0.014 0.000 0.279 18 I C 0.378 176.495 176.117 0.001 0.000 1.172 18 I CA 0.558 61.862 61.300 0.007 0.000 1.431 18 I CB 0.381 38.383 38.000 0.004 0.000 1.240 18 I HN 0.660 nan 8.210 nan 0.000 0.453 19 D N -1.445 118.957 120.400 0.003 0.000 2.677 19 D HA 0.284 4.916 4.640 -0.014 0.000 0.298 19 D C 0.707 177.016 176.300 0.015 0.000 1.250 19 D CA 0.063 54.064 54.000 0.001 0.000 0.888 19 D CB 1.168 41.955 40.800 -0.021 0.000 1.397 19 D HN -0.048 nan 8.370 nan 0.000 0.461 20 G N -0.294 108.517 108.800 0.017 0.000 2.462 20 G HA2 -0.185 3.767 3.960 -0.014 0.000 0.220 20 G HA3 -0.185 3.767 3.960 -0.014 0.000 0.220 20 G C 0.699 175.614 174.900 0.026 0.000 1.121 20 G CA 1.597 46.716 45.100 0.031 0.000 0.758 20 G HN 0.572 nan 8.290 nan 0.000 0.559 21 D N -1.657 118.752 120.400 0.014 0.000 2.469 21 D HA 0.137 4.768 4.640 -0.014 0.000 0.213 21 D C 0.304 176.620 176.300 0.025 0.000 1.135 21 D CA -0.024 53.987 54.000 0.019 0.000 0.834 21 D CB 0.058 40.871 40.800 0.020 0.000 1.009 21 D HN 0.032 nan 8.370 nan 0.000 0.507 22 T N 0.538 115.105 114.554 0.022 0.000 2.879 22 T HA 0.581 4.922 4.350 -0.014 0.000 0.290 22 T C -0.544 174.182 174.700 0.043 0.000 0.993 22 T CA -0.741 61.378 62.100 0.032 0.000 0.975 22 T CB 2.229 71.099 68.868 0.002 0.000 0.981 22 T HN 0.134 nan 8.240 nan 0.000 0.439 23 V N 0.447 120.406 119.914 0.075 0.000 2.876 23 V HA 0.743 4.854 4.120 -0.014 0.000 0.312 23 V C -0.720 175.445 176.094 0.119 0.000 1.085 23 V CA -1.176 61.165 62.300 0.068 0.000 0.945 23 V CB 2.132 33.975 31.823 0.033 0.000 1.017 23 V HN 0.797 nan 8.190 nan 0.000 0.428 24 K N 3.409 123.867 120.400 0.096 0.000 2.213 24 K HA 0.772 5.084 4.320 -0.014 0.000 0.270 24 K C -1.434 175.239 176.600 0.123 0.000 1.002 24 K CA -0.636 55.729 56.287 0.130 0.000 0.868 24 K CB 1.237 33.789 32.500 0.086 0.000 1.093 24 K HN 0.835 nan 8.250 nan 0.000 0.454 25 L N 3.528 124.865 121.223 0.190 0.000 2.371 25 L HA 0.499 4.830 4.340 -0.014 0.000 0.262 25 L C -0.510 176.478 176.870 0.196 0.000 1.006 25 L CA -1.317 53.605 54.840 0.137 0.000 0.818 25 L CB 1.939 44.008 42.059 0.017 0.000 1.354 25 L HN 0.609 nan 8.230 nan 0.000 0.415 26 M N 2.566 122.254 119.600 0.147 0.000 2.105 26 M HA 0.284 4.755 4.480 -0.014 0.000 0.350 26 M C -1.455 174.982 176.300 0.227 0.000 1.308 26 M CA 0.034 55.432 55.300 0.162 0.000 1.108 26 M CB 0.203 32.860 32.600 0.094 0.000 1.622 26 M HN 0.387 nan 8.290 nan 0.000 0.468 27 Y N 5.534 125.926 120.300 0.153 0.000 2.331 27 Y HA 0.419 4.960 4.550 -0.014 0.000 0.334 27 Y C -0.262 175.726 175.900 0.147 0.000 0.960 27 Y CA -0.725 57.477 58.100 0.169 0.000 1.130 27 Y CB 0.856 39.508 38.460 0.319 0.000 1.164 27 Y HN 0.753 nan 8.280 nan 0.000 0.458 28 K N 4.389 124.552 120.400 -0.397 0.000 3.071 28 K HA -0.170 4.141 4.320 -0.014 0.000 0.265 28 K C 0.658 177.196 176.600 -0.103 0.000 1.060 28 K CA 1.093 57.181 56.287 -0.332 0.000 0.767 28 K CB -1.803 30.418 32.500 -0.465 0.000 1.241 28 K HN 1.562 nan 8.250 nan 0.000 0.486 29 G N -0.358 108.421 108.800 -0.036 0.000 2.143 29 G HA2 -0.342 3.609 3.960 -0.014 0.000 0.248 29 G HA3 -0.342 3.609 3.960 -0.014 0.000 0.248 29 G C -0.259 174.665 174.900 0.040 0.000 0.991 29 G CA 0.686 45.790 45.100 0.007 0.000 0.689 29 G HN 0.688 nan 8.290 nan 0.000 0.522 30 Q N -1.144 118.704 119.800 0.080 0.000 2.345 30 Q HA 0.634 4.965 4.340 -0.014 0.000 0.275 30 Q C -3.361 172.728 176.000 0.148 0.000 1.063 30 Q CA -2.496 53.368 55.803 0.100 0.000 0.819 30 Q CB 2.663 31.459 28.738 0.097 0.000 1.356 30 Q HN 0.126 nan 8.270 nan 0.000 0.418 31 P HA 0.167 nan 4.420 nan 0.000 0.271 31 P C -0.945 176.436 177.300 0.134 0.000 1.220 31 P CA 0.407 63.583 63.100 0.126 0.000 0.768 31 P CB 0.457 32.207 31.700 0.084 0.000 0.848 32 M N 0.967 120.674 119.600 0.178 0.000 2.520 32 M HA 0.305 4.776 4.480 -0.014 0.000 0.283 32 M C -0.443 175.939 176.300 0.137 0.000 1.237 32 M CA -0.546 54.821 55.300 0.112 0.000 0.885 32 M CB 2.401 35.027 32.600 0.043 0.000 1.727 32 M HN 0.021 nan 8.290 nan 0.000 0.468 33 T N 1.823 116.394 114.554 0.028 0.000 2.817 33 T HA 0.552 4.893 4.350 -0.014 0.000 0.293 33 T C -1.009 173.668 174.700 -0.038 0.000 0.964 33 T CA 0.077 62.206 62.100 0.048 0.000 1.085 33 T CB 0.070 68.943 68.868 0.009 0.000 0.921 33 T HN 0.230 nan 8.240 nan 0.000 0.502 34 F N 2.151 122.098 119.950 -0.004 0.000 2.458 34 F HA 0.575 5.093 4.527 -0.015 0.000 0.336 34 F C 0.468 176.253 175.800 -0.024 0.000 1.114 34 F CA -1.201 56.785 58.000 -0.024 0.000 0.987 34 F CB 1.617 40.579 39.000 -0.063 0.000 1.130 34 F HN 0.295 nan 8.300 nan 0.000 0.458 35 R N 3.719 124.282 120.500 0.106 0.000 2.294 35 R HA 0.482 4.813 4.340 -0.014 0.000 0.319 35 R C -1.338 175.002 176.300 0.067 0.000 0.984 35 R CA -0.379 55.763 56.100 0.070 0.000 0.861 35 R CB 0.491 30.817 30.300 0.044 0.000 1.104 35 R HN 0.720 nan 8.270 nan 0.000 0.451 36 L N 6.138 127.389 121.223 0.048 0.000 2.500 36 L HA 0.123 4.455 4.340 -0.014 0.000 0.272 36 L C 0.304 177.172 176.870 -0.004 0.000 1.149 36 L CA -0.092 54.756 54.840 0.012 0.000 0.897 36 L CB 0.206 42.274 42.059 0.016 0.000 1.178 36 L HN 0.574 nan 8.230 nan 0.000 0.473 37 L N 5.544 126.708 121.223 -0.098 0.000 2.514 37 L HA -0.051 4.281 4.340 -0.014 0.000 0.280 37 L C 1.117 177.991 176.870 0.007 0.000 1.223 37 L CA 0.214 54.984 54.840 -0.116 0.000 0.864 37 L CB 0.363 42.144 42.059 -0.464 0.000 1.118 37 L HN 0.687 nan 8.230 nan 0.000 0.494 38 L N 1.704 122.962 121.223 0.059 0.000 4.937 38 L HA -0.196 4.135 4.340 -0.014 0.000 0.422 38 L C -0.216 176.658 176.870 0.006 0.000 1.059 38 L CA 0.366 55.242 54.840 0.059 0.000 1.111 38 L CB -1.762 40.374 42.059 0.129 0.000 2.033 38 L HN 0.555 nan 8.230 nan 0.000 0.708 39 V N -3.997 115.921 119.914 0.006 0.000 2.914 39 V HA 0.885 4.997 4.120 -0.014 0.000 0.314 39 V C -0.636 175.416 176.094 -0.069 0.000 1.084 39 V CA -0.525 61.748 62.300 -0.046 0.000 0.963 39 V CB 2.584 34.391 31.823 -0.027 0.000 1.025 39 V HN 0.156 nan 8.190 nan 0.000 0.432 40 D N 2.154 122.474 120.400 -0.135 0.000 2.505 40 D HA 0.609 5.241 4.640 -0.014 0.000 0.250 40 D C -0.043 176.201 176.300 -0.093 0.000 1.164 40 D CA 0.103 54.029 54.000 -0.123 0.000 0.870 40 D CB 1.814 42.445 40.800 -0.281 0.000 1.160 40 D HN 1.118 nan 8.370 nan 0.000 0.549 41 T N 1.335 115.858 114.554 -0.051 0.000 2.928 41 T HA 0.704 5.046 4.350 -0.014 0.000 0.284 41 T C -2.417 172.257 174.700 -0.043 0.000 1.008 41 T CA -1.974 60.090 62.100 -0.060 0.000 1.057 41 T CB 1.426 70.272 68.868 -0.037 0.000 1.018 41 T HN 0.093 nan 8.240 nan 0.000 0.493 42 P HA 0.292 nan 4.420 nan 0.000 0.269 42 P C -0.412 176.885 177.300 -0.006 0.000 1.215 42 P CA -0.293 62.797 63.100 -0.017 0.000 0.780 42 P CB 0.439 32.144 31.700 0.007 0.000 0.898 43 E N -0.331 119.868 120.200 -0.001 0.000 2.263 43 E HA 0.330 4.671 4.350 -0.014 0.000 0.264 43 E C 0.473 177.072 176.600 -0.002 0.000 0.923 43 E CA -0.576 55.818 56.400 -0.010 0.000 0.802 43 E CB 1.256 30.938 29.700 -0.030 0.000 1.228 43 E HN 0.439 nan 8.360 nan 0.000 0.417 44 T N -1.723 112.825 114.554 -0.009 0.000 3.000 44 T HA 0.158 4.499 4.350 -0.014 0.000 0.248 44 T C 0.924 175.627 174.700 0.005 0.000 1.034 44 T CA 0.066 62.165 62.100 -0.001 0.000 1.060 44 T CB 0.274 69.141 68.868 -0.002 0.000 0.983 44 T HN 0.063 nan 8.240 nan 0.000 0.482 45 K N 0.146 120.539 120.400 -0.011 0.000 2.916 45 K HA 0.319 4.630 4.320 -0.014 0.000 0.320 45 K C -0.373 176.281 176.600 0.090 0.000 1.032 45 K CA -0.362 55.927 56.287 0.003 0.000 1.074 45 K CB -0.167 32.290 32.500 -0.071 0.000 1.192 45 K HN 0.287 nan 8.250 nan 0.000 0.468 46 H N -0.935 118.123 119.070 -0.019 0.000 3.723 46 H HA -0.095 4.451 4.556 -0.016 0.000 0.259 46 H C -2.218 173.102 175.328 -0.013 0.000 0.647 46 H CA 0.522 56.559 56.048 -0.019 0.000 0.756 46 H CB -0.339 29.412 29.762 -0.018 0.000 1.290 46 H HN 0.472 nan 8.280 nan 0.000 0.292 47 P HA -0.014 nan 4.420 nan 0.000 0.257 47 P C 1.254 178.530 177.300 -0.039 0.000 1.281 47 P CA 0.137 63.233 63.100 -0.007 0.000 0.826 47 P CB 0.463 32.148 31.700 -0.025 0.000 1.237 48 K N 2.011 122.368 120.400 -0.072 0.000 1.980 48 K HA -0.130 4.181 4.320 -0.014 0.000 0.229 48 K C 1.643 178.239 176.600 -0.006 0.000 1.026 48 K CA 1.657 57.906 56.287 -0.063 0.000 1.055 48 K CB -0.452 32.021 32.500 -0.045 0.000 0.741 48 K HN 0.223 nan 8.250 nan 0.000 0.448 49 K N -0.840 119.576 120.400 0.027 0.000 2.361 49 K HA 0.155 4.467 4.320 -0.014 0.000 0.194 49 K C 1.344 177.956 176.600 0.021 0.000 1.032 49 K CA 0.507 56.806 56.287 0.020 0.000 1.048 49 K CB 0.698 33.211 32.500 0.022 0.000 0.842 49 K HN 0.509 nan 8.250 nan 0.000 0.526 50 G N 1.518 110.341 108.800 0.038 0.000 3.594 50 G HA2 -0.301 3.651 3.960 -0.014 0.000 0.285 50 G HA3 -0.301 3.651 3.960 -0.014 0.000 0.285 50 G C -0.231 174.687 174.900 0.031 0.000 1.551 50 G CA -0.008 45.113 45.100 0.035 0.000 1.061 50 G HN 0.060 nan 8.290 nan 0.000 0.624 51 V N 2.533 122.454 119.914 0.012 0.000 2.384 51 V HA 0.602 4.714 4.120 -0.014 0.000 0.287 51 V C -0.008 176.083 176.094 -0.006 0.000 1.020 51 V CA -0.570 61.731 62.300 0.001 0.000 0.850 51 V CB 1.317 33.135 31.823 -0.009 0.000 0.987 51 V HN 0.681 nan 8.190 nan 0.000 0.436 52 E N 2.484 122.682 120.200 -0.004 0.000 2.248 52 E HA 0.465 4.806 4.350 -0.014 0.000 0.272 52 E C -0.611 175.973 176.600 -0.027 0.000 1.008 52 E CA -1.143 55.252 56.400 -0.008 0.000 0.856 52 E CB 1.595 31.298 29.700 0.005 0.000 1.120 52 E HN 0.517 nan 8.360 nan 0.000 0.397 53 K N 1.203 121.576 120.400 -0.045 0.000 2.484 53 K HA -0.114 4.198 4.320 -0.014 0.000 0.280 53 K C -0.961 175.622 176.600 -0.028 0.000 1.013 53 K CA 0.610 56.819 56.287 -0.129 0.000 1.029 53 K CB -0.103 32.306 32.500 -0.152 0.000 0.902 53 K HN 0.625 nan 8.250 nan 0.000 0.481 54 Y N 0.382 120.645 120.300 -0.062 0.000 4.936 54 Y HA -0.268 4.277 4.550 -0.008 0.000 0.260 54 Y C 1.376 177.240 175.900 -0.060 0.000 0.928 54 Y CA 1.106 59.164 58.100 -0.071 0.000 1.869 54 Y CB -1.927 36.465 38.460 -0.112 0.000 1.344 54 Y HN 0.834 nan 8.280 nan 0.000 0.521 55 G N -0.038 108.789 108.800 0.045 0.000 2.433 55 G HA2 -0.160 3.792 3.960 -0.014 0.000 0.216 55 G HA3 -0.160 3.792 3.960 -0.014 0.000 0.216 55 G C -0.529 174.385 174.900 0.024 0.000 1.186 55 G CA 1.520 46.635 45.100 0.025 0.000 0.779 55 G HN 0.388 nan 8.290 nan 0.000 0.543 56 P HA -0.010 nan 4.420 nan 0.000 0.218 56 P C 1.409 178.733 177.300 0.040 0.000 1.148 56 P CA 1.233 64.341 63.100 0.014 0.000 0.822 56 P CB 0.096 31.792 31.700 -0.006 0.000 0.784 57 E N -0.396 119.838 120.200 0.057 0.000 2.046 57 E HA -0.076 4.265 4.350 -0.014 0.000 0.190 57 E C 2.182 178.853 176.600 0.118 0.000 0.982 57 E CA 1.341 57.799 56.400 0.097 0.000 0.800 57 E CB -0.985 28.800 29.700 0.140 0.000 0.756 57 E HN 0.094 nan 8.360 nan 0.000 0.449 58 A N 0.471 123.342 122.820 0.086 0.000 1.933 58 A HA -0.216 4.096 4.320 -0.014 0.000 0.218 58 A C 2.278 179.926 177.584 0.107 0.000 1.175 58 A CA 1.901 53.979 52.037 0.068 0.000 0.628 58 A CB -0.810 18.195 19.000 0.008 0.000 0.814 58 A HN 0.265 nan 8.150 nan 0.000 0.444 59 S N -0.240 115.504 115.700 0.073 0.000 2.368 59 S HA 0.002 4.463 4.470 -0.014 0.000 0.224 59 S C 2.143 176.786 174.600 0.072 0.000 1.029 59 S CA 1.492 59.728 58.200 0.060 0.000 0.988 59 S CB -0.471 62.749 63.200 0.032 0.000 0.838 59 S HN 0.834 nan 8.310 nan 0.000 0.462 60 A N 0.287 123.154 122.820 0.078 0.000 1.969 60 A HA 0.066 4.378 4.320 -0.014 0.000 0.218 60 A C 1.925 179.556 177.584 0.079 0.000 1.169 60 A CA 1.273 53.349 52.037 0.064 0.000 0.635 60 A CB -0.984 18.051 19.000 0.058 0.000 0.810 60 A HN 0.669 nan 8.150 nan 0.000 0.445 61 F N 1.107 121.056 119.950 -0.002 0.000 2.051 61 F HA -0.169 4.350 4.527 -0.013 0.000 0.296 61 F C 2.597 178.391 175.800 -0.011 0.000 1.122 61 F CA 2.421 60.418 58.000 -0.005 0.000 1.201 61 F CB -0.576 38.420 39.000 -0.007 0.000 0.978 61 F HN 0.203 nan 8.300 nan 0.000 0.472 62 T N 0.552 115.235 114.554 0.216 0.000 2.684 62 T HA -0.266 4.076 4.350 -0.014 0.000 0.267 62 T C 2.014 176.707 174.700 -0.013 0.000 1.036 62 T CA 1.776 63.933 62.100 0.095 0.000 1.148 62 T CB -0.381 68.548 68.868 0.101 0.000 0.863 62 T HN 0.234 nan 8.240 nan 0.000 0.436 63 K N 0.740 121.136 120.400 -0.007 0.000 2.032 63 K HA -0.172 4.140 4.320 -0.014 0.000 0.209 63 K C 2.228 178.790 176.600 -0.064 0.000 1.048 63 K CA 1.231 57.503 56.287 -0.025 0.000 0.927 63 K CB 0.018 32.511 32.500 -0.010 0.000 0.712 63 K HN 0.033 nan 8.250 nan 0.000 0.441 64 K N 0.591 120.928 120.400 -0.105 0.000 2.097 64 K HA -0.123 4.189 4.320 -0.014 0.000 0.205 64 K C 2.047 178.545 176.600 -0.169 0.000 1.050 64 K CA 1.347 57.553 56.287 -0.135 0.000 0.938 64 K CB -0.266 32.135 32.500 -0.166 0.000 0.718 64 K HN 0.336 nan 8.250 nan 0.000 0.442 65 M N 0.939 120.395 119.600 -0.240 0.000 2.132 65 M HA -0.158 4.314 4.480 -0.014 0.000 0.263 65 M C 1.897 178.131 176.300 -0.111 0.000 1.065 65 M CA 1.482 56.654 55.300 -0.214 0.000 1.122 65 M CB 0.112 32.548 32.600 -0.274 0.000 1.365 65 M HN -0.023 nan 8.290 nan 0.000 0.411 66 V N -3.143 116.723 119.914 -0.081 0.000 2.788 66 V HA -0.039 4.073 4.120 -0.014 0.000 0.251 66 V C 1.613 177.680 176.094 -0.044 0.000 1.068 66 V CA 1.487 63.756 62.300 -0.052 0.000 1.090 66 V CB -0.993 30.806 31.823 -0.039 0.000 0.710 66 V HN 0.477 nan 8.190 nan 0.000 0.467 67 E N 1.060 121.231 120.200 -0.047 0.000 2.274 67 E HA -0.072 4.270 4.350 -0.014 0.000 0.194 67 E C 1.492 178.070 176.600 -0.036 0.000 0.996 67 E CA 1.266 57.645 56.400 -0.035 0.000 0.840 67 E CB -0.123 29.557 29.700 -0.033 0.000 0.772 67 E HN 0.768 nan 8.360 nan 0.000 0.491 68 N N -0.219 118.452 118.700 -0.048 0.000 2.280 68 N HA 0.121 4.853 4.740 -0.014 0.000 0.192 68 N C -0.462 175.026 175.510 -0.037 0.000 1.109 68 N CA -0.323 52.701 53.050 -0.044 0.000 0.855 68 N CB 0.875 39.327 38.487 -0.058 0.000 0.974 68 N HN -0.015 nan 8.380 nan 0.000 0.482 69 A N 1.072 123.872 122.820 -0.034 0.000 2.340 69 A HA 0.177 4.489 4.320 -0.014 0.000 0.268 69 A C 1.066 178.641 177.584 -0.015 0.000 1.100 69 A CA -0.417 51.606 52.037 -0.024 0.000 0.803 69 A CB 0.569 19.556 19.000 -0.022 0.000 1.043 69 A HN 0.288 nan 8.150 nan 0.000 0.488 70 K N 0.695 121.089 120.400 -0.010 0.000 2.262 70 K HA 0.124 4.436 4.320 -0.014 0.000 0.200 70 K C -0.058 176.540 176.600 -0.003 0.000 1.049 70 K CA 0.790 57.073 56.287 -0.006 0.000 0.979 70 K CB 0.110 32.607 32.500 -0.005 0.000 0.773 70 K HN 0.490 nan 8.250 nan 0.000 0.474 71 K N 1.163 121.562 120.400 -0.001 0.000 2.471 71 K HA 0.373 4.684 4.320 -0.014 0.000 0.252 71 K C -1.243 175.360 176.600 0.005 0.000 0.938 71 K CA -0.655 55.633 56.287 0.002 0.000 0.796 71 K CB 2.014 34.517 32.500 0.004 0.000 1.161 71 K HN -0.101 nan 8.250 nan 0.000 0.425 72 I N 2.803 123.372 120.570 -0.001 0.000 2.377 72 I HA 0.348 4.509 4.170 -0.014 0.000 0.293 72 I C -0.147 175.966 176.117 -0.007 0.000 0.987 72 I CA -0.532 60.764 61.300 -0.007 0.000 1.185 72 I CB 1.637 39.616 38.000 -0.034 0.000 1.341 72 I HN 0.653 nan 8.210 nan 0.000 0.455 73 E N 4.120 124.327 120.200 0.012 0.000 2.317 73 E HA 0.614 4.955 4.350 -0.014 0.000 0.270 73 E C -1.099 175.492 176.600 -0.016 0.000 0.885 73 E CA -0.785 55.614 56.400 -0.002 0.000 0.760 73 E CB 3.260 32.949 29.700 -0.018 0.000 1.227 73 E HN 0.425 nan 8.360 nan 0.000 0.434 74 V N -0.721 119.123 119.914 -0.116 0.000 2.628 74 V HA 0.616 4.728 4.120 -0.014 0.000 0.306 74 V C -0.542 175.428 176.094 -0.207 0.000 1.045 74 V CA -0.676 61.462 62.300 -0.269 0.000 0.905 74 V CB 1.730 33.160 31.823 -0.654 0.000 0.997 74 V HN 0.795 nan 8.190 nan 0.000 0.436 75 E N 3.406 123.534 120.200 -0.120 0.000 2.235 75 E HA 0.477 4.819 4.350 -0.014 0.000 0.252 75 E C -1.446 175.153 176.600 -0.002 0.000 0.886 75 E CA -0.662 55.764 56.400 0.044 0.000 0.767 75 E CB 1.181 31.101 29.700 0.366 0.000 1.205 75 E HN 0.682 nan 8.360 nan 0.000 0.421 76 F N 2.268 122.302 119.950 0.140 0.000 2.450 76 F HA 0.137 4.655 4.527 -0.014 0.000 0.339 76 F C 1.378 177.274 175.800 0.161 0.000 1.146 76 F CA 0.005 58.072 58.000 0.111 0.000 1.267 76 F CB 0.579 39.627 39.000 0.080 0.000 1.178 76 F HN 0.503 nan 8.300 nan 0.000 0.585 77 D N 0.661 121.244 120.400 0.306 0.000 2.496 77 D HA 0.141 4.772 4.640 -0.014 0.000 0.283 77 D C 0.465 176.878 176.300 0.189 0.000 1.214 77 D CA -0.241 53.909 54.000 0.251 0.000 1.089 77 D CB 0.850 41.772 40.800 0.204 0.000 1.141 77 D HN 0.587 nan 8.370 nan 0.000 0.580 78 K N -0.651 119.828 120.400 0.132 0.000 2.372 78 K HA 0.370 4.682 4.320 -0.014 0.000 0.200 78 K C 0.898 177.543 176.600 0.074 0.000 1.022 78 K CA -0.619 55.728 56.287 0.100 0.000 1.125 78 K CB 0.899 33.446 32.500 0.079 0.000 0.855 78 K HN 0.195 nan 8.250 nan 0.000 0.524 79 G N 1.731 110.576 108.800 0.076 0.000 2.849 79 G HA2 0.050 4.001 3.960 -0.014 0.000 0.174 79 G HA3 0.050 4.001 3.960 -0.014 0.000 0.174 79 G C -0.814 174.107 174.900 0.036 0.000 1.370 79 G CA -0.638 44.494 45.100 0.053 0.000 1.040 79 G HN 0.323 nan 8.290 nan 0.000 0.582 80 Q N -0.588 119.225 119.800 0.021 0.000 2.421 80 Q HA 0.283 4.614 4.340 -0.014 0.000 0.255 80 Q C 0.250 176.255 176.000 0.008 0.000 1.013 80 Q CA -0.054 55.746 55.803 -0.005 0.000 0.895 80 Q CB 1.049 29.776 28.738 -0.019 0.000 1.271 80 Q HN 0.512 nan 8.270 nan 0.000 0.460 81 R N 0.448 120.923 120.500 -0.042 0.000 2.334 81 R HA 0.131 4.462 4.340 -0.014 0.000 0.212 81 R C 0.048 176.346 176.300 -0.004 0.000 0.897 81 R CA 0.704 56.787 56.100 -0.028 0.000 1.056 81 R CB 0.802 30.880 30.300 -0.369 0.000 1.046 81 R HN 0.865 nan 8.270 nan 0.000 0.513 82 T N -1.203 113.325 114.554 -0.043 0.000 2.906 82 T HA 0.330 4.672 4.350 -0.014 0.000 0.295 82 T C -0.751 173.923 174.700 -0.043 0.000 1.075 82 T CA -1.130 60.936 62.100 -0.056 0.000 1.005 82 T CB 2.440 71.259 68.868 -0.081 0.000 1.136 82 T HN -0.005 nan 8.240 nan 0.000 0.498 83 D N 0.268 120.648 120.400 -0.034 0.000 2.564 83 D HA 0.263 4.895 4.640 -0.014 0.000 0.273 83 D C 1.276 177.530 176.300 -0.076 0.000 1.192 83 D CA -0.998 52.981 54.000 -0.034 0.000 1.080 83 D CB 0.735 41.547 40.800 0.021 0.000 1.160 83 D HN 0.755 nan 8.370 nan 0.000 0.607 84 K N -1.077 119.229 120.400 -0.157 0.000 2.362 84 K HA -0.124 4.188 4.320 -0.014 0.000 0.200 84 K C 0.806 177.186 176.600 -0.366 0.000 1.046 84 K CA 0.957 57.066 56.287 -0.297 0.000 0.952 84 K CB -0.485 31.757 32.500 -0.430 0.000 0.753 84 K HN 0.425 nan 8.250 nan 0.000 0.466 85 Y N 0.445 120.714 120.300 -0.052 0.000 2.457 85 Y HA 0.233 4.775 4.550 -0.013 0.000 0.263 85 Y C 1.402 177.272 175.900 -0.050 0.000 1.164 85 Y CA 0.164 58.238 58.100 -0.044 0.000 1.274 85 Y CB 1.012 39.449 38.460 -0.039 0.000 1.097 85 Y HN 0.368 nan 8.280 nan 0.000 0.523 86 G N 0.739 109.560 108.800 0.034 0.000 2.176 86 G HA2 -0.279 3.673 3.960 -0.014 0.000 0.253 86 G HA3 -0.279 3.673 3.960 -0.014 0.000 0.253 86 G C 0.279 175.153 174.900 -0.043 0.000 0.979 86 G CA -0.455 44.641 45.100 -0.008 0.000 0.641 86 G HN 0.311 nan 8.290 nan 0.000 0.530 87 R N 0.659 121.145 120.500 -0.024 0.000 2.390 87 R HA 0.488 4.819 4.340 -0.014 0.000 0.291 87 R C 1.149 177.332 176.300 -0.195 0.000 1.070 87 R CA 0.119 56.156 56.100 -0.104 0.000 1.014 87 R CB 0.780 31.061 30.300 -0.032 0.000 1.007 87 R HN 0.295 nan 8.270 nan 0.000 0.466 88 G N 2.786 111.303 108.800 -0.472 0.000 2.432 88 G HA2 0.187 4.138 3.960 -0.014 0.000 0.239 88 G HA3 0.187 4.138 3.960 -0.014 0.000 0.239 88 G C -0.262 174.542 174.900 -0.159 0.000 1.291 88 G CA -0.486 44.270 45.100 -0.573 0.000 0.863 88 G HN 0.382 nan 8.290 nan 0.000 0.560 89 L N 1.979 123.241 121.223 0.064 0.000 2.294 89 L HA 0.668 5.000 4.340 -0.014 0.000 0.283 89 L C 0.405 177.306 176.870 0.051 0.000 1.015 89 L CA -0.382 54.500 54.840 0.069 0.000 0.831 89 L CB 1.125 43.218 42.059 0.057 0.000 1.217 89 L HN 0.730 nan 8.230 nan 0.000 0.420 90 A N 2.493 125.276 122.820 -0.062 0.000 2.581 90 A HA 0.732 5.043 4.320 -0.014 0.000 0.290 90 A C -1.956 175.426 177.584 -0.336 0.000 1.119 90 A CA -0.539 51.348 52.037 -0.251 0.000 0.670 90 A CB 1.003 19.795 19.000 -0.346 0.000 1.280 90 A HN 0.398 nan 8.150 nan 0.000 0.425 91 Y N 0.438 120.720 120.300 -0.030 0.000 2.327 91 Y HA 0.577 5.118 4.550 -0.015 0.000 0.336 91 Y C 0.371 176.175 175.900 -0.160 0.000 1.035 91 Y CA -0.326 57.733 58.100 -0.069 0.000 1.165 91 Y CB 0.893 39.385 38.460 0.054 0.000 1.181 91 Y HN 0.372 nan 8.280 nan 0.000 0.494 92 I N 4.486 124.983 120.570 -0.122 0.000 2.404 92 I HA 0.275 4.437 4.170 -0.014 0.000 0.293 92 I C -1.070 174.906 176.117 -0.234 0.000 0.992 92 I CA -1.029 60.186 61.300 -0.141 0.000 1.149 92 I CB 1.249 39.163 38.000 -0.143 0.000 1.315 92 I HN 0.524 nan 8.210 nan 0.000 0.446 93 Y N 3.942 124.214 120.300 -0.047 0.000 2.352 93 Y HA 0.599 5.141 4.550 -0.013 0.000 0.339 93 Y C 0.338 176.214 175.900 -0.040 0.000 0.992 93 Y CA -0.790 57.291 58.100 -0.031 0.000 1.100 93 Y CB 2.007 40.449 38.460 -0.030 0.000 1.192 93 Y HN 0.607 nan 8.280 nan 0.000 0.458 94 A N 2.583 125.455 122.820 0.087 0.000 2.273 94 A HA 0.488 4.799 4.320 -0.014 0.000 0.315 94 A C -0.394 177.219 177.584 0.048 0.000 1.256 94 A CA -0.725 51.335 52.037 0.039 0.000 0.851 94 A CB 0.098 19.094 19.000 -0.007 0.000 1.172 94 A HN 0.909 nan 8.150 nan 0.000 0.508 95 D N 2.042 122.465 120.400 0.039 0.000 2.701 95 D HA -0.219 4.412 4.640 -0.014 0.000 0.235 95 D C 1.204 177.534 176.300 0.050 0.000 1.155 95 D CA 2.564 56.582 54.000 0.030 0.000 0.649 95 D CB -1.239 39.569 40.800 0.013 0.000 1.050 95 D HN 1.880 nan 8.370 nan 0.000 0.425 96 G N -0.926 107.926 108.800 0.086 0.000 2.205 96 G HA2 -0.375 3.577 3.960 -0.014 0.000 0.261 96 G HA3 -0.375 3.577 3.960 -0.014 0.000 0.261 96 G C 0.272 175.296 174.900 0.208 0.000 0.980 96 G CA 0.714 45.874 45.100 0.100 0.000 0.632 96 G HN 0.488 nan 8.290 nan 0.000 0.533 97 K N 0.302 120.809 120.400 0.179 0.000 2.185 97 K HA 0.639 4.951 4.320 -0.014 0.000 0.269 97 K C 0.371 177.002 176.600 0.052 0.000 0.987 97 K CA -0.641 55.726 56.287 0.134 0.000 0.865 97 K CB 1.646 34.184 32.500 0.063 0.000 1.090 97 K HN 0.205 nan 8.250 nan 0.000 0.450 98 M N 4.522 124.064 119.600 -0.097 0.000 2.184 98 M HA 0.006 4.477 4.480 -0.014 0.000 0.351 98 M C 0.550 176.729 176.300 -0.202 0.000 1.395 98 M CA -0.095 54.936 55.300 -0.448 0.000 1.117 98 M CB 0.804 33.067 32.600 -0.560 0.000 1.708 98 M HN 0.542 nan 8.290 nan 0.000 0.468 99 V N 4.837 124.651 119.914 -0.167 0.000 2.392 99 V HA -0.309 3.803 4.120 -0.014 0.000 0.249 99 V C 1.616 177.697 176.094 -0.022 0.000 1.059 99 V CA 2.214 64.493 62.300 -0.034 0.000 1.051 99 V CB -1.099 30.710 31.823 -0.023 0.000 0.658 99 V HN 0.835 nan 8.190 nan 0.000 0.455 100 N N 0.262 118.924 118.700 -0.064 0.000 2.104 100 N HA -0.189 4.542 4.740 -0.014 0.000 0.190 100 N C 1.898 177.375 175.510 -0.056 0.000 1.024 100 N CA 1.445 54.480 53.050 -0.024 0.000 0.853 100 N CB -0.353 38.164 38.487 0.051 0.000 1.008 100 N HN 0.521 nan 8.380 nan 0.000 0.424 101 E N 0.803 120.941 120.200 -0.104 0.000 2.072 101 E HA -0.026 4.315 4.350 -0.014 0.000 0.190 101 E C 1.792 178.328 176.600 -0.107 0.000 0.982 101 E CA 0.821 57.129 56.400 -0.153 0.000 0.803 101 E CB -0.099 29.461 29.700 -0.233 0.000 0.755 101 E HN 0.305 nan 8.360 nan 0.000 0.453 102 A N 1.528 124.322 122.820 -0.043 0.000 1.892 102 A HA -0.184 4.128 4.320 -0.014 0.000 0.218 102 A C 2.421 179.933 177.584 -0.120 0.000 1.188 102 A CA 1.433 53.482 52.037 0.019 0.000 0.631 102 A CB -0.831 18.292 19.000 0.205 0.000 0.822 102 A HN 0.307 nan 8.150 nan 0.000 0.447 103 L N -0.712 120.431 121.223 -0.133 0.000 2.046 103 L HA -0.171 4.160 4.340 -0.014 0.000 0.208 103 L C 2.532 179.261 176.870 -0.234 0.000 1.077 103 L CA 1.176 55.841 54.840 -0.291 0.000 0.747 103 L CB -0.432 41.538 42.059 -0.149 0.000 0.896 103 L HN 0.265 nan 8.230 nan 0.000 0.432 104 V N -0.510 119.321 119.914 -0.139 0.000 2.427 104 V HA -0.231 3.880 4.120 -0.014 0.000 0.248 104 V C 2.604 178.654 176.094 -0.074 0.000 1.051 104 V CA 1.517 63.765 62.300 -0.086 0.000 1.048 104 V CB -0.544 31.237 31.823 -0.069 0.000 0.666 104 V HN 0.386 nan 8.190 nan 0.000 0.456 105 R N 0.508 120.945 120.500 -0.105 0.000 2.120 105 R HA -0.106 4.225 4.340 -0.014 0.000 0.234 105 R C 2.042 178.292 176.300 -0.083 0.000 1.123 105 R CA 1.394 57.444 56.100 -0.082 0.000 0.975 105 R CB -0.396 29.861 30.300 -0.072 0.000 0.866 105 R HN 0.431 nan 8.270 nan 0.000 0.446 106 Q N -0.668 119.035 119.800 -0.162 0.000 2.403 106 Q HA 0.181 4.512 4.340 -0.014 0.000 0.203 106 Q C 0.582 176.479 176.000 -0.171 0.000 0.932 106 Q CA 0.802 56.486 55.803 -0.199 0.000 0.945 106 Q CB 0.562 29.043 28.738 -0.428 0.000 1.045 106 Q HN 0.582 nan 8.270 nan 0.000 0.511 107 G N 1.189 109.929 108.800 -0.100 0.000 2.160 107 G HA2 -0.256 3.696 3.960 -0.014 0.000 0.251 107 G HA3 -0.256 3.696 3.960 -0.014 0.000 0.251 107 G C 0.499 175.188 174.900 -0.351 0.000 1.008 107 G CA 0.368 45.397 45.100 -0.117 0.000 0.724 107 G HN 0.417 nan 8.290 nan 0.000 0.514 108 L N -0.615 120.419 121.223 -0.315 0.000 2.808 108 L HA 0.639 4.970 4.340 -0.014 0.000 0.246 108 L C 1.046 177.771 176.870 -0.242 0.000 1.153 108 L CA 0.603 55.255 54.840 -0.314 0.000 0.956 108 L CB 0.287 42.145 42.059 -0.334 0.000 1.270 108 L HN 0.608 nan 8.230 nan 0.000 0.528 109 A N -0.052 122.635 122.820 -0.221 0.000 2.589 109 A HA 0.553 4.864 4.320 -0.014 0.000 0.296 109 A C -1.224 176.285 177.584 -0.126 0.000 1.062 109 A CA -0.592 51.348 52.037 -0.162 0.000 0.686 109 A CB 1.840 20.771 19.000 -0.115 0.000 1.282 109 A HN -0.023 nan 8.150 nan 0.000 0.404 110 K N 0.710 121.038 120.400 -0.120 0.000 2.123 110 K HA 0.651 4.963 4.320 -0.014 0.000 0.248 110 K C -0.684 175.886 176.600 -0.050 0.000 0.969 110 K CA -0.612 55.661 56.287 -0.022 0.000 0.882 110 K CB 1.654 34.122 32.500 -0.053 0.000 1.080 110 K HN 0.501 nan 8.250 nan 0.000 0.441 111 V N 2.480 122.388 119.914 -0.011 0.000 2.521 111 V HA 0.361 4.472 4.120 -0.014 0.000 0.286 111 V C -0.020 175.992 176.094 -0.137 0.000 1.034 111 V CA 0.087 62.352 62.300 -0.058 0.000 1.045 111 V CB 0.553 32.359 31.823 -0.030 0.000 0.974 111 V HN 0.869 nan 8.190 nan 0.000 0.480 112 A N 4.175 126.862 122.820 -0.220 0.000 2.594 112 A HA 0.744 5.056 4.320 -0.014 0.000 0.295 112 A C -0.920 176.404 177.584 -0.435 0.000 1.071 112 A CA -0.746 51.025 52.037 -0.444 0.000 0.685 112 A CB 0.859 19.404 19.000 -0.758 0.000 1.285 112 A HN 1.048 nan 8.150 nan 0.000 0.405 113 Y N -0.965 119.220 120.300 -0.193 0.000 2.994 113 Y HA -0.152 4.390 4.550 -0.014 0.000 0.168 113 Y C -0.052 175.422 175.900 -0.709 0.000 1.648 113 Y CA 0.062 57.875 58.100 -0.478 0.000 0.924 113 Y CB -1.820 36.559 38.460 -0.135 0.000 1.415 113 Y HN 0.437 nan 8.280 nan 0.000 0.391 114 V N 2.712 122.318 119.914 -0.514 0.000 2.333 114 V HA 0.275 4.387 4.120 -0.014 0.000 0.274 114 V C -0.120 175.763 176.094 -0.352 0.000 1.028 114 V CA -0.478 61.631 62.300 -0.318 0.000 0.851 114 V CB 0.357 32.106 31.823 -0.122 0.000 1.000 114 V HN 0.341 nan 8.190 nan 0.000 0.456 115 Y N 3.428 123.780 120.300 0.088 0.000 2.388 115 Y HA 0.437 4.979 4.550 -0.014 0.000 0.328 115 Y C 0.626 176.559 175.900 0.054 0.000 0.963 115 Y CA -0.884 57.255 58.100 0.065 0.000 1.240 115 Y CB 1.277 39.771 38.460 0.057 0.000 1.118 115 Y HN 0.467 nan 8.280 nan 0.000 0.484 116 K N 4.356 124.863 120.400 0.178 0.000 2.414 116 K HA 0.044 4.356 4.320 -0.014 0.000 0.272 116 K C -1.567 175.099 176.600 0.110 0.000 0.993 116 K CA -1.068 55.290 56.287 0.118 0.000 0.964 116 K CB 0.513 33.065 32.500 0.086 0.000 0.925 116 K HN 0.405 nan 8.250 nan 0.000 0.487 117 P HA 0.075 nan 4.420 nan 0.000 0.261 117 P C -0.798 176.556 177.300 0.090 0.000 1.352 117 P CA 0.102 63.249 63.100 0.077 0.000 0.891 117 P CB 0.301 32.037 31.700 0.060 0.000 1.383 118 N N 2.634 121.400 118.700 0.110 0.000 3.303 118 N HA 0.025 4.756 4.740 -0.014 0.000 0.304 118 N C 0.411 176.000 175.510 0.132 0.000 1.302 118 N CA 0.144 53.264 53.050 0.117 0.000 1.213 118 N CB -0.532 38.021 38.487 0.110 0.000 1.481 118 N HN 0.308 nan 8.380 nan 0.000 0.546 119 N N -1.461 117.311 118.700 0.121 0.000 2.307 119 N HA 0.036 4.767 4.740 -0.014 0.000 0.248 119 N C 0.552 176.116 175.510 0.089 0.000 1.322 119 N CA -0.375 52.744 53.050 0.114 0.000 0.861 119 N CB -0.808 37.726 38.487 0.079 0.000 1.303 119 N HN -0.013 nan 8.380 nan 0.000 0.498 120 C N 0.235 119.568 119.300 0.056 0.000 2.422 120 C HA 0.001 4.453 4.460 -0.014 0.000 0.279 120 C C 1.364 176.248 174.990 -0.177 0.000 1.305 120 C CA 0.736 59.689 59.018 -0.109 0.000 1.757 120 C CB -1.121 26.477 27.740 -0.235 0.000 1.962 120 C HN 0.556 nan 8.230 nan 0.000 0.499 121 H N -0.290 118.804 119.070 0.040 0.000 2.505 121 H HA 0.111 4.659 4.556 -0.014 0.000 0.289 121 H C 1.829 177.192 175.328 0.059 0.000 1.052 121 H CA 0.101 56.135 56.048 -0.024 0.000 1.156 121 H CB -0.384 29.220 29.762 -0.264 0.000 1.507 121 H HN 0.655 nan 8.280 nan 0.000 0.548 122 E N 1.366 121.657 120.200 0.151 0.000 2.051 122 E HA -0.248 4.094 4.350 -0.014 0.000 0.192 122 E C 1.993 178.644 176.600 0.086 0.000 0.991 122 E CA 1.146 57.611 56.400 0.108 0.000 0.799 122 E CB 0.332 30.073 29.700 0.070 0.000 0.748 122 E HN 0.422 nan 8.360 nan 0.000 0.449 123 Q N 0.065 119.919 119.800 0.090 0.000 2.045 123 Q HA -0.281 4.051 4.340 -0.014 0.000 0.206 123 Q C 2.173 178.239 176.000 0.110 0.000 0.991 123 Q CA 2.181 58.031 55.803 0.078 0.000 0.851 123 Q CB -0.404 28.377 28.738 0.071 0.000 0.911 123 Q HN 0.527 nan 8.270 nan 0.000 0.418 124 H N -0.455 118.628 119.070 0.021 0.000 2.319 124 H HA -0.130 4.419 4.556 -0.013 0.000 0.299 124 H C 1.995 177.315 175.328 -0.013 0.000 1.092 124 H CA 1.505 57.551 56.048 -0.004 0.000 1.302 124 H CB 0.044 29.794 29.762 -0.020 0.000 1.373 124 H HN 0.333 nan 8.280 nan 0.000 0.497 125 L N 0.198 121.380 121.223 -0.068 0.000 2.109 125 L HA -0.118 4.213 4.340 -0.014 0.000 0.207 125 L C 2.894 179.716 176.870 -0.080 0.000 1.086 125 L CA 0.757 55.514 54.840 -0.138 0.000 0.760 125 L CB -0.223 41.805 42.059 -0.051 0.000 0.910 125 L HN 0.235 nan 8.230 nan 0.000 0.437 126 R N -0.285 120.196 120.500 -0.032 0.000 2.120 126 R HA -0.162 4.169 4.340 -0.014 0.000 0.234 126 R C 2.205 178.473 176.300 -0.054 0.000 1.123 126 R CA 0.932 57.009 56.100 -0.038 0.000 0.975 126 R CB -0.061 30.226 30.300 -0.022 0.000 0.866 126 R HN 0.108 nan 8.270 nan 0.000 0.446 127 K N 0.067 120.446 120.400 -0.036 0.000 2.025 127 K HA 0.012 4.324 4.320 -0.014 0.000 0.207 127 K C 2.089 178.650 176.600 -0.064 0.000 1.049 127 K CA 1.311 57.578 56.287 -0.032 0.000 0.933 127 K CB -0.428 32.086 32.500 0.023 0.000 0.714 127 K HN -0.062 nan 8.250 nan 0.000 0.438 128 S N 0.658 116.300 115.700 -0.096 0.000 2.382 128 S HA -0.150 4.311 4.470 -0.014 0.000 0.228 128 S C 1.880 176.424 174.600 -0.093 0.000 1.027 128 S CA 1.238 59.373 58.200 -0.110 0.000 0.991 128 S CB -0.121 62.974 63.200 -0.175 0.000 0.823 128 S HN 0.405 nan 8.310 nan 0.000 0.469 129 E N 0.946 121.094 120.200 -0.087 0.000 2.072 129 E HA -0.111 4.230 4.350 -0.014 0.000 0.191 129 E C 2.150 178.621 176.600 -0.215 0.000 0.985 129 E CA 0.891 57.242 56.400 -0.081 0.000 0.801 129 E CB -0.202 29.474 29.700 -0.041 0.000 0.750 129 E HN 0.471 nan 8.360 nan 0.000 0.452 130 A N 0.851 123.555 122.820 -0.192 0.000 1.877 130 A HA -0.269 4.043 4.320 -0.014 0.000 0.216 130 A C 2.127 179.584 177.584 -0.212 0.000 1.186 130 A CA 1.849 53.750 52.037 -0.227 0.000 0.620 130 A CB -0.678 18.232 19.000 -0.150 0.000 0.822 130 A HN 0.287 nan 8.150 nan 0.000 0.443 131 Q N -0.188 119.526 119.800 -0.143 0.000 2.061 131 Q HA -0.071 4.260 4.340 -0.014 0.000 0.204 131 Q C 2.089 178.018 176.000 -0.119 0.000 0.984 131 Q CA 2.344 58.081 55.803 -0.110 0.000 0.846 131 Q CB -0.649 28.047 28.738 -0.070 0.000 0.902 131 Q HN 0.565 nan 8.270 nan 0.000 0.421 132 A N 0.383 123.136 122.820 -0.112 0.000 1.978 132 A HA -0.228 4.084 4.320 -0.014 0.000 0.220 132 A C 1.966 179.459 177.584 -0.152 0.000 1.170 132 A CA 1.758 53.762 52.037 -0.055 0.000 0.636 132 A CB -0.459 18.583 19.000 0.070 0.000 0.810 132 A HN 0.376 nan 8.150 nan 0.000 0.448 133 K N -0.653 119.450 120.400 -0.496 0.000 2.062 133 K HA -0.111 4.201 4.320 -0.014 0.000 0.205 133 K C 2.153 178.581 176.600 -0.287 0.000 1.051 133 K CA 1.503 57.372 56.287 -0.697 0.000 0.941 133 K CB -0.147 31.752 32.500 -1.002 0.000 0.719 133 K HN 0.360 nan 8.250 nan 0.000 0.440 134 K N 1.501 121.766 120.400 -0.225 0.000 2.063 134 K HA -0.161 4.151 4.320 -0.014 0.000 0.208 134 K C 1.479 178.033 176.600 -0.077 0.000 1.048 134 K CA 1.522 57.730 56.287 -0.131 0.000 0.928 134 K CB 0.144 32.576 32.500 -0.113 0.000 0.713 134 K HN 0.162 nan 8.250 nan 0.000 0.442 135 E N 0.104 120.266 120.200 -0.064 0.000 2.502 135 E HA -0.008 4.334 4.350 -0.014 0.000 0.194 135 E C -0.430 176.171 176.600 0.002 0.000 1.062 135 E CA 0.083 56.468 56.400 -0.025 0.000 0.867 135 E CB 0.280 29.968 29.700 -0.019 0.000 0.888 135 E HN 0.150 nan 8.360 nan 0.000 0.510 136 K N 0.710 121.117 120.400 0.012 0.000 3.071 136 K HA -0.192 4.119 4.320 -0.014 0.000 0.265 136 K C -0.525 176.132 176.600 0.094 0.000 1.060 136 K CA 0.247 56.577 56.287 0.071 0.000 0.767 136 K CB -1.682 30.845 32.500 0.045 0.000 1.241 136 K HN 0.244 nan 8.250 nan 0.000 0.486 137 L N 1.039 122.325 121.223 0.105 0.000 2.380 137 L HA 0.088 4.420 4.340 -0.014 0.000 0.273 137 L C 1.580 178.417 176.870 -0.055 0.000 1.138 137 L CA -0.209 54.655 54.840 0.041 0.000 0.832 137 L CB 0.481 42.555 42.059 0.026 0.000 1.124 137 L HN 0.305 nan 8.230 nan 0.000 0.454 138 N N 1.977 120.580 118.700 -0.161 0.000 1.866 138 N HA -0.367 4.365 4.740 -0.014 0.000 0.151 138 N C 1.195 176.180 175.510 -0.876 0.000 0.464 138 N CA 2.511 55.263 53.050 -0.496 0.000 1.302 138 N CB -0.737 37.425 38.487 -0.542 0.000 1.343 138 N HN 0.607 nan 8.380 nan 0.000 0.418 139 I N 0.011 119.912 120.570 -1.116 0.000 2.264 139 I HA -0.219 3.943 4.170 -0.014 0.000 0.248 139 I C 1.858 177.597 176.117 -0.630 0.000 1.111 139 I CA 1.582 62.287 61.300 -0.991 0.000 1.382 139 I CB -0.285 37.073 38.000 -1.070 0.000 1.060 139 I HN 0.413 nan 8.210 nan 0.000 0.418 140 W N 0.829 122.001 121.300 -0.214 0.000 3.256 140 W HA 0.094 4.747 4.660 -0.010 0.000 0.269 140 W C 1.867 178.339 176.519 -0.078 0.000 1.310 140 W CA -0.197 57.076 57.345 -0.119 0.000 1.673 140 W CB -0.465 28.929 29.460 -0.111 0.000 1.115 140 W HN 0.023 nan 8.180 nan 0.000 0.686 141 S N 0.000 115.747 115.700 0.079 0.000 2.498 141 S HA 0.000 4.461 4.470 -0.014 0.000 0.327 141 S CA 0.000 58.247 58.200 0.078 0.000 1.107 141 S CB 0.000 63.245 63.200 0.074 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517