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 2wwq_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 Q N 0.781 120.572 119.800 -0.015 0.000 2.511 2 Q HA 0.799 5.139 4.340 -0.000 0.000 0.289 2 Q C -1.674 174.289 176.000 -0.061 0.000 1.021 2 Q CA -0.987 54.804 55.803 -0.020 0.000 0.785 2 Q CB 3.840 32.565 28.738 -0.021 0.000 1.472 2 Q HN 0.578 nan 8.270 nan 0.000 0.411 3 V N -2.321 117.546 119.914 -0.078 0.000 3.087 3 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 3 V C -0.894 175.132 176.094 -0.113 0.000 1.187 3 V CA -1.022 61.192 62.300 -0.144 0.000 0.999 3 V CB 1.770 33.493 31.823 -0.167 0.000 1.049 3 V HN 0.724 nan 8.190 nan 0.000 0.431 4 I N 3.300 123.776 120.570 -0.156 0.000 2.331 4 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 4 I C 0.202 176.299 176.117 -0.034 0.000 0.998 4 I CA -0.526 60.757 61.300 -0.029 0.000 1.267 4 I CB 1.302 39.378 38.000 0.125 0.000 1.386 4 I HN 0.532 nan 8.210 nan 0.000 0.476 5 L N 6.095 127.317 121.223 -0.002 0.000 2.492 5 L HA 0.048 4.387 4.340 -0.000 0.000 0.280 5 L C 0.909 177.803 176.870 0.041 0.000 1.240 5 L CA 0.130 54.965 54.840 -0.009 0.000 0.831 5 L CB 0.235 42.291 42.059 -0.004 0.000 1.100 5 L HN 0.648 nan 8.230 nan 0.000 0.505 6 L N -0.120 121.114 121.223 0.018 0.000 2.781 6 L HA 0.295 4.635 4.340 -0.000 0.000 0.245 6 L C -0.631 176.246 176.870 0.011 0.000 1.118 6 L CA 0.209 55.075 54.840 0.043 0.000 0.918 6 L CB 0.487 42.583 42.059 0.061 0.000 1.246 6 L HN 0.660 nan 8.230 nan 0.000 0.526 7 D N -0.179 120.214 120.400 -0.011 0.000 2.753 7 D HA 0.209 4.849 4.640 -0.000 0.000 0.224 7 D C -0.892 175.404 176.300 -0.008 0.000 1.213 7 D CA -0.636 53.355 54.000 -0.015 0.000 0.833 7 D CB 1.369 42.146 40.800 -0.039 0.000 1.607 7 D HN -0.085 nan 8.370 nan 0.000 0.463 8 K N 0.156 120.560 120.400 0.007 0.000 2.322 8 K HA 0.627 4.947 4.320 -0.000 0.000 0.283 8 K C -0.795 175.824 176.600 0.031 0.000 1.042 8 K CA -0.586 55.714 56.287 0.022 0.000 0.958 8 K CB 1.439 33.955 32.500 0.026 0.000 0.984 8 K HN 0.206 nan 8.250 nan 0.000 0.473 9 V N 1.533 121.483 119.914 0.061 0.000 3.077 9 V HA 0.541 4.661 4.120 -0.000 0.000 0.299 9 V C -0.461 175.732 176.094 0.165 0.000 1.276 9 V CA 0.259 62.622 62.300 0.105 0.000 0.993 9 V CB 1.358 33.228 31.823 0.078 0.000 1.076 9 V HN 1.395 nan 8.190 nan 0.000 0.434 10 A N 5.213 128.142 122.820 0.181 0.000 6.069 10 A HA -0.211 4.109 4.320 -0.000 0.000 0.278 10 A C 0.537 178.178 177.584 0.095 0.000 2.017 10 A CA 1.505 53.631 52.037 0.148 0.000 0.717 10 A CB -1.534 17.582 19.000 0.194 0.000 1.159 10 A HN 1.552 nan 8.150 nan 0.000 0.378 11 N N -0.609 118.133 118.700 0.070 0.000 2.203 11 N HA 0.301 5.041 4.740 -0.000 0.000 0.207 11 N C 0.616 176.156 175.510 0.051 0.000 1.130 11 N CA 0.469 53.547 53.050 0.046 0.000 0.861 11 N CB 0.375 38.877 38.487 0.023 0.000 1.005 11 N HN 0.445 nan 8.380 nan 0.000 0.507 12 L N -0.379 120.892 121.223 0.082 0.000 2.640 12 L HA 0.349 4.689 4.340 -0.000 0.000 0.230 12 L C 1.207 178.127 176.870 0.082 0.000 1.123 12 L CA 0.008 54.899 54.840 0.084 0.000 0.900 12 L CB -1.072 41.064 42.059 0.127 0.000 1.146 12 L HN -0.083 nan 8.230 nan 0.000 0.484 13 G N -0.407 108.443 108.800 0.083 0.000 2.432 13 G HA2 0.289 4.249 3.960 -0.000 0.000 0.239 13 G HA3 0.289 4.249 3.960 -0.000 0.000 0.239 13 G C 0.481 175.408 174.900 0.045 0.000 1.291 13 G CA 0.155 45.294 45.100 0.065 0.000 0.863 13 G HN 0.250 nan 8.290 nan 0.000 0.560 14 S N 0.406 116.127 115.700 0.036 0.000 2.702 14 S HA 0.111 4.581 4.470 -0.000 0.000 0.257 14 S C 0.804 175.420 174.600 0.026 0.000 0.981 14 S CA 0.323 58.541 58.200 0.030 0.000 1.414 14 S CB 0.091 63.309 63.200 0.030 0.000 1.239 14 S HN 0.867 nan 8.310 nan 0.000 0.676 15 L N 0.009 121.246 121.223 0.024 0.000 2.473 15 L HA -0.134 4.206 4.340 -0.000 0.000 0.454 15 L C 0.286 177.174 176.870 0.029 0.000 0.705 15 L CA 1.496 56.349 54.840 0.021 0.000 3.161 15 L CB -1.193 40.876 42.059 0.018 0.000 0.683 15 L HN 0.536 nan 8.230 nan 0.000 0.754 16 G N -0.113 108.709 108.800 0.036 0.000 3.411 16 G HA2 0.484 4.443 3.960 -0.000 0.000 0.298 16 G HA3 0.484 4.443 3.960 -0.000 0.000 0.298 16 G C -1.840 173.089 174.900 0.048 0.000 3.379 16 G CA 0.287 45.419 45.100 0.052 0.000 0.608 16 G HN 0.162 nan 8.290 nan 0.000 0.292 17 D N 0.292 120.719 120.400 0.044 0.000 2.927 17 D HA 0.315 4.955 4.640 -0.000 0.000 0.219 17 D C -0.280 176.041 176.300 0.036 0.000 1.248 17 D CA -0.431 53.593 54.000 0.039 0.000 0.861 17 D CB 2.036 42.855 40.800 0.033 0.000 1.677 17 D HN 0.273 nan 8.370 nan 0.000 0.511 18 Q N 2.992 122.813 119.800 0.035 0.000 2.344 18 Q HA 0.515 4.855 4.340 -0.000 0.000 0.253 18 Q C -0.826 175.186 176.000 0.021 0.000 1.050 18 Q CA -0.315 55.503 55.803 0.024 0.000 0.912 18 Q CB 0.481 29.235 28.738 0.027 0.000 1.258 18 Q HN 0.412 nan 8.270 nan 0.000 0.443 19 V N 0.629 120.555 119.914 0.021 0.000 3.182 19 V HA 0.566 4.686 4.120 -0.000 0.000 0.308 19 V C -0.699 175.414 176.094 0.031 0.000 1.240 19 V CA -1.380 60.937 62.300 0.028 0.000 1.063 19 V CB 1.834 33.682 31.823 0.041 0.000 1.076 19 V HN 0.727 nan 8.190 nan 0.000 0.446 20 N N -0.049 118.675 118.700 0.040 0.000 2.381 20 N HA 0.730 5.470 4.740 -0.000 0.000 0.254 20 N C -0.423 175.143 175.510 0.094 0.000 1.264 20 N CA 0.214 53.293 53.050 0.050 0.000 0.942 20 N CB 1.282 39.793 38.487 0.040 0.000 1.190 20 N HN 1.056 nan 8.380 nan 0.000 0.495 21 V N -3.272 116.708 119.914 0.110 0.000 3.216 21 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 21 V C -0.928 175.265 176.094 0.165 0.000 1.286 21 V CA -1.162 61.265 62.300 0.212 0.000 1.048 21 V CB 1.954 33.877 31.823 0.167 0.000 1.081 21 V HN 0.369 nan 8.190 nan 0.000 0.442 22 K N 0.796 121.329 120.400 0.221 0.000 2.177 22 K HA 0.816 5.136 4.320 -0.000 0.000 0.238 22 K C 0.833 177.519 176.600 0.144 0.000 1.015 22 K CA -0.139 56.227 56.287 0.131 0.000 0.922 22 K CB 1.699 34.252 32.500 0.087 0.000 1.127 22 K HN 1.015 nan 8.250 nan 0.000 0.469 23 A N 0.002 122.876 122.820 0.090 0.000 2.267 23 A HA 0.157 4.477 4.320 -0.000 0.000 0.213 23 A C 1.444 179.076 177.584 0.080 0.000 1.192 23 A CA 1.019 53.099 52.037 0.071 0.000 0.851 23 A CB -0.167 18.859 19.000 0.042 0.000 0.881 23 A HN 0.700 nan 8.150 nan 0.000 0.494 24 G N -2.501 106.359 108.800 0.100 0.000 2.921 24 G HA2 0.093 4.053 3.960 -0.000 0.000 0.213 24 G HA3 0.093 4.053 3.960 -0.000 0.000 0.213 24 G C 1.107 176.117 174.900 0.184 0.000 1.143 24 G CA 0.574 45.735 45.100 0.101 0.000 0.764 24 G HN 0.413 nan 8.290 nan 0.000 0.542 25 Y N 1.528 121.868 120.300 0.067 0.000 2.503 25 Y HA 0.596 5.146 4.550 -0.000 0.000 0.278 25 Y C 0.835 176.849 175.900 0.190 0.000 1.111 25 Y CA -0.419 57.761 58.100 0.133 0.000 1.270 25 Y CB 0.241 38.763 38.460 0.102 0.000 1.063 25 Y HN 0.203 nan 8.280 nan 0.000 0.548 26 A N -0.418 122.489 122.820 0.146 0.000 2.539 26 A HA 0.662 4.982 4.320 -0.000 0.000 0.296 26 A C 0.218 177.808 177.584 0.010 0.000 1.073 26 A CA -0.542 51.480 52.037 -0.026 0.000 0.700 26 A CB 0.926 19.887 19.000 -0.065 0.000 1.296 26 A HN 0.314 nan 8.150 nan 0.000 0.405 27 R N -0.244 120.237 120.500 -0.033 0.000 3.863 27 R HA -0.233 4.107 4.340 -0.000 0.000 0.313 27 R C -0.206 176.105 176.300 0.017 0.000 1.202 27 R CA 1.769 57.858 56.100 -0.018 0.000 0.852 27 R CB -1.677 28.615 30.300 -0.013 0.000 1.292 27 R HN 0.742 nan 8.270 nan 0.000 0.519 28 N N -2.827 115.906 118.700 0.055 0.000 1.872 28 N HA 0.137 4.877 4.740 -0.000 0.000 0.223 28 N C -0.329 175.302 175.510 0.202 0.000 1.424 28 N CA 0.273 53.383 53.050 0.101 0.000 0.710 28 N CB 0.482 39.033 38.487 0.107 0.000 1.074 28 N HN 0.143 nan 8.380 nan 0.000 0.544 29 F N -0.078 119.856 119.950 -0.027 0.000 1.827 29 F HA 0.377 4.904 4.527 0.000 0.000 0.264 29 F C 0.212 175.972 175.800 -0.066 0.000 1.109 29 F CA 0.115 58.101 58.000 -0.023 0.000 1.264 29 F CB -0.258 38.755 39.000 0.020 0.000 1.648 29 F HN -0.154 nan 8.300 nan 0.000 0.513 30 L N 1.267 122.214 121.223 -0.459 0.000 2.275 30 L HA 0.065 4.405 4.340 -0.000 0.000 0.215 30 L C -0.112 176.567 176.870 -0.318 0.000 1.119 30 L CA 0.576 55.085 54.840 -0.552 0.000 0.790 30 L CB -0.572 41.216 42.059 -0.451 0.000 0.919 30 L HN -0.057 nan 8.230 nan 0.000 0.443 31 V N 0.399 120.198 119.914 -0.192 0.000 2.482 31 V HA 0.259 4.379 4.120 -0.000 0.000 0.295 31 V C -1.857 174.199 176.094 -0.063 0.000 1.026 31 V CA -0.808 61.424 62.300 -0.113 0.000 0.856 31 V CB 2.117 33.892 31.823 -0.080 0.000 1.001 31 V HN -0.095 nan 8.190 nan 0.000 0.424 32 P HA 0.093 nan 4.420 nan 0.000 0.262 32 P C 0.468 177.727 177.300 -0.068 0.000 1.304 32 P CA 0.162 63.239 63.100 -0.038 0.000 0.859 32 P CB 0.701 32.399 31.700 -0.004 0.000 1.310 33 Q N 0.047 119.767 119.800 -0.134 0.000 2.365 33 Q HA 0.159 4.499 4.340 -0.000 0.000 0.203 33 Q C 1.085 176.997 176.000 -0.146 0.000 0.929 33 Q CA 0.175 55.886 55.803 -0.155 0.000 0.948 33 Q CB -0.564 28.016 28.738 -0.264 0.000 1.043 33 Q HN 0.255 nan 8.270 nan 0.000 0.505 34 G N 2.282 111.006 108.800 -0.126 0.000 2.352 34 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.283 34 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.283 34 G C 0.461 175.301 174.900 -0.100 0.000 0.946 34 G CA 0.655 45.700 45.100 -0.092 0.000 1.317 34 G HN 0.334 nan 8.290 nan 0.000 0.478 35 K N -0.610 119.701 120.400 -0.149 0.000 2.438 35 K HA 0.564 4.884 4.320 -0.000 0.000 0.206 35 K C 0.734 177.255 176.600 -0.132 0.000 1.081 35 K CA 0.586 56.783 56.287 -0.150 0.000 1.053 35 K CB 1.076 33.432 32.500 -0.240 0.000 0.908 35 K HN 1.022 nan 8.250 nan 0.000 0.556 36 A N 0.276 123.018 122.820 -0.130 0.000 2.540 36 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 36 A C -1.724 175.766 177.584 -0.157 0.000 1.083 36 A CA -0.578 51.375 52.037 -0.141 0.000 0.650 36 A CB 1.440 20.321 19.000 -0.199 0.000 1.292 36 A HN -0.108 nan 8.150 nan 0.000 0.435 37 V N 2.151 121.888 119.914 -0.296 0.000 2.686 37 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 37 V C -2.351 173.474 176.094 -0.447 0.000 1.065 37 V CA -1.417 60.695 62.300 -0.312 0.000 0.894 37 V CB 2.014 33.659 31.823 -0.297 0.000 1.004 37 V HN 0.883 nan 8.190 nan 0.000 0.424 38 P HA 0.115 nan 4.420 nan 0.000 0.266 38 P C -0.734 176.417 177.300 -0.248 0.000 1.180 38 P CA 0.249 63.223 63.100 -0.211 0.000 0.765 38 P CB 0.664 32.301 31.700 -0.104 0.000 0.806 39 A N 1.669 124.382 122.820 -0.177 0.000 2.371 39 A HA 0.727 5.047 4.320 -0.000 0.000 0.311 39 A C 0.366 177.901 177.584 -0.081 0.000 1.068 39 A CA -0.028 51.926 52.037 -0.139 0.000 0.744 39 A CB 1.456 20.379 19.000 -0.129 0.000 1.239 39 A HN 0.671 nan 8.150 nan 0.000 0.435 40 T N -0.818 113.694 114.554 -0.069 0.000 2.560 40 T HA 0.391 4.741 4.350 -0.000 0.000 0.208 40 T C 0.839 175.501 174.700 -0.064 0.000 0.757 40 T CA 0.354 62.422 62.100 -0.054 0.000 1.366 40 T CB 0.235 69.080 68.868 -0.038 0.000 1.689 40 T HN 0.641 nan 8.240 nan 0.000 0.447 41 K N 0.477 120.834 120.400 -0.072 0.000 2.360 41 K HA 0.394 4.714 4.320 -0.000 0.000 0.196 41 K C 1.725 178.233 176.600 -0.153 0.000 1.049 41 K CA -0.311 55.923 56.287 -0.087 0.000 1.049 41 K CB 0.259 32.725 32.500 -0.057 0.000 0.881 41 K HN 0.355 nan 8.250 nan 0.000 0.542 42 K N 0.976 121.263 120.400 -0.188 0.000 2.102 42 K HA 0.120 4.440 4.320 -0.000 0.000 0.206 42 K C 1.491 177.671 176.600 -0.700 0.000 1.031 42 K CA 0.743 56.801 56.287 -0.383 0.000 0.962 42 K CB -0.205 32.205 32.500 -0.149 0.000 0.811 42 K HN -0.023 nan 8.250 nan 0.000 0.453 43 N N 2.269 120.785 118.700 -0.307 0.000 2.184 43 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 43 N C 1.908 177.361 175.510 -0.095 0.000 1.011 43 N CA 1.467 54.459 53.050 -0.095 0.000 0.867 43 N CB -0.652 37.843 38.487 0.013 0.000 0.993 43 N HN 0.395 nan 8.380 nan 0.000 0.433 44 I N -1.582 118.906 120.570 -0.137 0.000 2.657 44 I HA -0.169 4.001 4.170 -0.000 0.000 0.261 44 I C 1.248 177.348 176.117 -0.028 0.000 1.212 44 I CA 1.490 62.762 61.300 -0.046 0.000 1.453 44 I CB -0.261 37.707 38.000 -0.053 0.000 1.092 44 I HN 0.064 nan 8.210 nan 0.000 0.452 45 E N 0.503 120.615 120.200 -0.146 0.000 2.256 45 E HA 0.085 4.435 4.350 -0.000 0.000 0.198 45 E C 1.848 178.453 176.600 0.008 0.000 0.908 45 E CA 0.289 56.619 56.400 -0.116 0.000 0.915 45 E CB -0.171 29.384 29.700 -0.242 0.000 0.890 45 E HN 0.283 nan 8.360 nan 0.000 0.484 46 F N 1.013 121.009 119.950 0.076 0.000 2.026 46 F HA -0.191 4.336 4.527 -0.000 0.000 0.296 46 F C 2.231 178.090 175.800 0.098 0.000 1.133 46 F CA 1.037 59.085 58.000 0.079 0.000 1.188 46 F CB -1.171 37.883 39.000 0.090 0.000 0.968 46 F HN -0.002 nan 8.300 nan 0.000 0.476 47 F N 1.114 121.170 119.950 0.177 0.000 2.046 47 F HA -0.241 4.286 4.527 0.000 0.000 0.297 47 F C 2.585 178.416 175.800 0.052 0.000 1.123 47 F CA 2.052 60.107 58.000 0.093 0.000 1.199 47 F CB -0.734 38.302 39.000 0.059 0.000 0.972 47 F HN 0.006 nan 8.300 nan 0.000 0.474 48 E N 0.349 120.605 120.200 0.093 0.000 2.169 48 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 48 E C 2.071 178.614 176.600 -0.095 0.000 1.016 48 E CA 1.725 58.114 56.400 -0.018 0.000 0.817 48 E CB -0.610 29.114 29.700 0.040 0.000 0.736 48 E HN 0.447 nan 8.360 nan 0.000 0.462 49 A N 0.360 123.146 122.820 -0.057 0.000 1.897 49 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 49 A C 2.076 179.601 177.584 -0.099 0.000 1.181 49 A CA 1.385 53.390 52.037 -0.053 0.000 0.620 49 A CB -0.392 18.604 19.000 -0.007 0.000 0.821 49 A HN 0.237 nan 8.150 nan 0.000 0.443 50 R N -0.696 119.713 120.500 -0.153 0.000 2.170 50 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 50 R C 2.277 178.389 176.300 -0.314 0.000 1.145 50 R CA 1.588 57.554 56.100 -0.223 0.000 0.984 50 R CB -0.290 29.867 30.300 -0.238 0.000 0.869 50 R HN 0.547 nan 8.270 nan 0.000 0.455 51 R N 0.530 120.797 120.500 -0.387 0.000 2.265 51 R HA 0.121 4.461 4.340 -0.000 0.000 0.194 51 R C 1.513 177.700 176.300 -0.188 0.000 0.931 51 R CA 0.616 56.469 56.100 -0.412 0.000 1.032 51 R CB 0.254 30.269 30.300 -0.474 0.000 0.980 51 R HN 0.169 nan 8.270 nan 0.000 0.497 52 A N 0.446 123.186 122.820 -0.134 0.000 2.235 52 A HA 0.016 4.336 4.320 -0.000 0.000 0.208 52 A C 1.117 178.660 177.584 -0.069 0.000 1.172 52 A CA 0.511 52.501 52.037 -0.078 0.000 0.786 52 A CB 0.002 18.969 19.000 -0.056 0.000 0.804 52 A HN 0.435 nan 8.150 nan 0.000 0.479 53 E N -0.780 119.366 120.200 -0.090 0.000 2.290 53 E HA 0.152 4.502 4.350 -0.000 0.000 0.195 53 E C 1.630 178.188 176.600 -0.070 0.000 0.938 53 E CA -0.060 56.298 56.400 -0.070 0.000 1.018 53 E CB -0.171 29.486 29.700 -0.072 0.000 1.042 53 E HN 0.426 nan 8.360 nan 0.000 0.483 54 L N 1.442 122.602 121.223 -0.104 0.000 1.956 54 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 54 L C 1.975 178.814 176.870 -0.050 0.000 1.073 54 L CA 1.265 56.056 54.840 -0.083 0.000 0.762 54 L CB -0.303 41.684 42.059 -0.121 0.000 0.889 54 L HN 0.115 nan 8.230 nan 0.000 0.433 55 E N -0.289 119.875 120.200 -0.059 0.000 2.441 55 E HA 0.057 4.407 4.350 -0.000 0.000 0.210 55 E C 0.290 176.878 176.600 -0.020 0.000 1.306 55 E CA 0.621 57.005 56.400 -0.026 0.000 1.307 55 E CB -0.029 29.660 29.700 -0.018 0.000 1.297 55 E HN 0.413 nan 8.360 nan 0.000 0.440 56 A N 0.207 123.015 122.820 -0.020 0.000 1.674 56 A HA 0.063 4.383 4.320 -0.000 0.000 0.144 56 A C 1.561 179.140 177.584 -0.009 0.000 1.502 56 A CA 0.306 52.336 52.037 -0.012 0.000 1.644 56 A CB -0.204 18.787 19.000 -0.016 0.000 1.505 56 A HN 0.218 nan 8.150 nan 0.000 1.092 57 K N 0.179 120.571 120.400 -0.013 0.000 2.074 57 K HA -0.150 4.169 4.320 -0.000 0.000 0.209 57 K C 1.685 178.284 176.600 -0.001 0.000 1.048 57 K CA 2.092 58.374 56.287 -0.007 0.000 0.926 57 K CB -0.469 32.024 32.500 -0.011 0.000 0.713 57 K HN 0.313 nan 8.250 nan 0.000 0.444 58 L N 1.423 122.643 121.223 -0.006 0.000 2.109 58 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 58 L C 2.525 179.397 176.870 0.004 0.000 1.086 58 L CA 1.761 56.600 54.840 -0.001 0.000 0.760 58 L CB -0.709 41.347 42.059 -0.004 0.000 0.910 58 L HN 0.343 nan 8.230 nan 0.000 0.437 59 A N 0.162 122.984 122.820 0.003 0.000 1.927 59 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 59 A C 2.103 179.690 177.584 0.005 0.000 1.185 59 A CA 2.267 54.307 52.037 0.004 0.000 0.639 59 A CB -0.615 18.388 19.000 0.005 0.000 0.820 59 A HN 0.746 nan 8.150 nan 0.000 0.451 60 E N -1.169 119.036 120.200 0.008 0.000 2.431 60 E HA 0.143 4.493 4.350 -0.000 0.000 0.200 60 E C 1.288 177.892 176.600 0.007 0.000 0.995 60 E CA 0.593 56.998 56.400 0.008 0.000 0.915 60 E CB -0.159 29.549 29.700 0.014 0.000 0.930 60 E HN 0.245 nan 8.360 nan 0.000 0.496 61 V N 1.281 121.204 119.914 0.015 0.000 2.759 61 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 61 V C 1.928 178.023 176.094 0.000 0.000 1.080 61 V CA 1.120 63.431 62.300 0.019 0.000 1.101 61 V CB -0.236 31.606 31.823 0.032 0.000 0.698 61 V HN 0.244 nan 8.190 nan 0.000 0.477 62 L N 0.235 121.455 121.223 -0.004 0.000 2.477 62 L HA 0.362 4.702 4.340 -0.000 0.000 0.220 62 L C 2.359 179.217 176.870 -0.020 0.000 1.106 62 L CA 1.411 56.244 54.840 -0.011 0.000 0.851 62 L CB -0.601 41.454 42.059 -0.007 0.000 0.994 62 L HN 0.174 nan 8.230 nan 0.000 0.462 63 A N -0.132 122.677 122.820 -0.019 0.000 2.032 63 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 63 A C 2.473 180.038 177.584 -0.032 0.000 1.165 63 A CA 1.598 53.623 52.037 -0.020 0.000 0.645 63 A CB -0.883 18.108 19.000 -0.014 0.000 0.807 63 A HN 0.507 nan 8.150 nan 0.000 0.453 64 A N 0.192 122.981 122.820 -0.052 0.000 1.881 64 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 64 A C 2.580 180.135 177.584 -0.048 0.000 1.215 64 A CA 2.938 54.932 52.037 -0.071 0.000 0.648 64 A CB -1.371 17.570 19.000 -0.098 0.000 0.832 64 A HN 1.310 nan 8.150 nan 0.000 0.455 65 A N 0.071 122.868 122.820 -0.038 0.000 1.884 65 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 65 A C 1.882 179.458 177.584 -0.014 0.000 1.197 65 A CA 2.158 54.179 52.037 -0.027 0.000 0.637 65 A CB -0.829 18.156 19.000 -0.025 0.000 0.827 65 A HN 0.627 nan 8.150 nan 0.000 0.450 66 N N 0.108 118.801 118.700 -0.010 0.000 2.309 66 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 66 N C 1.723 177.236 175.510 0.005 0.000 1.018 66 N CA 1.473 54.523 53.050 0.000 0.000 0.876 66 N CB -0.497 37.990 38.487 -0.000 0.000 0.972 66 N HN 0.543 nan 8.380 nan 0.000 0.434 67 A N 1.893 124.713 122.820 0.000 0.000 1.862 67 A HA -0.056 4.264 4.320 -0.000 0.000 0.211 67 A C 2.119 179.711 177.584 0.013 0.000 1.220 67 A CA 0.995 53.036 52.037 0.007 0.000 0.616 67 A CB -0.362 18.642 19.000 0.006 0.000 0.878 67 A HN 0.330 nan 8.150 nan 0.000 0.453 68 R N 0.833 121.341 120.500 0.012 0.000 2.249 68 R HA 0.071 4.410 4.340 -0.000 0.000 0.230 68 R C 1.714 178.024 176.300 0.016 0.000 1.121 68 R CA 1.671 57.782 56.100 0.018 0.000 0.997 68 R CB -1.258 29.044 30.300 0.002 0.000 0.867 68 R HN 0.337 nan 8.270 nan 0.000 0.465 69 A N 1.524 124.352 122.820 0.014 0.000 1.851 69 A HA -0.285 4.035 4.320 -0.000 0.000 0.216 69 A C 2.207 179.804 177.584 0.023 0.000 1.195 69 A CA 1.753 53.803 52.037 0.021 0.000 0.622 69 A CB -0.906 18.110 19.000 0.026 0.000 0.831 69 A HN 0.603 nan 8.150 nan 0.000 0.444 70 E N 0.043 120.255 120.200 0.020 0.000 2.172 70 E HA -0.310 4.040 4.350 -0.000 0.000 0.213 70 E C 1.728 178.333 176.600 0.007 0.000 1.051 70 E CA 2.078 58.486 56.400 0.014 0.000 0.860 70 E CB -0.198 29.508 29.700 0.009 0.000 0.755 70 E HN 0.687 nan 8.360 nan 0.000 0.462 71 K N -0.238 120.166 120.400 0.007 0.000 2.515 71 K HA -0.086 4.234 4.320 -0.000 0.000 0.196 71 K C 1.988 178.587 176.600 -0.003 0.000 1.038 71 K CA 1.238 57.525 56.287 -0.000 0.000 0.967 71 K CB -0.034 32.475 32.500 0.015 0.000 0.780 71 K HN 0.492 nan 8.250 nan 0.000 0.483 72 I N -4.404 116.171 120.570 0.008 0.000 4.471 72 I HA 0.147 4.317 4.170 -0.000 0.000 0.326 72 I C 1.089 177.216 176.117 0.017 0.000 1.300 72 I CA -0.125 61.183 61.300 0.014 0.000 1.237 72 I CB 0.185 38.200 38.000 0.024 0.000 1.195 72 I HN -0.189 nan 8.210 nan 0.000 0.427 73 N N 2.163 120.874 118.700 0.018 0.000 2.333 73 N HA 0.142 4.882 4.740 -0.000 0.000 0.178 73 N C 1.895 177.411 175.510 0.010 0.000 1.018 73 N CA 1.606 54.668 53.050 0.020 0.000 0.882 73 N CB 0.089 38.592 38.487 0.026 0.000 0.984 73 N HN 0.498 nan 8.380 nan 0.000 0.434 74 A N -0.087 122.735 122.820 0.002 0.000 1.903 74 A HA 0.300 4.620 4.320 -0.000 0.000 0.213 74 A C 0.153 177.729 177.584 -0.014 0.000 1.185 74 A CA 0.143 52.176 52.037 -0.006 0.000 0.628 74 A CB -0.017 18.975 19.000 -0.013 0.000 0.830 74 A HN 0.209 nan 8.150 nan 0.000 0.446 75 L N -1.262 119.948 121.223 -0.022 0.000 2.020 75 L HA -0.123 4.217 4.340 -0.000 0.000 0.595 75 L C 0.388 177.205 176.870 -0.088 0.000 0.999 75 L CA 1.063 55.879 54.840 -0.040 0.000 1.275 75 L CB -1.165 40.887 42.059 -0.013 0.000 2.034 75 L HN 0.631 nan 8.230 nan 0.000 1.022 76 E N 1.552 121.672 120.200 -0.134 0.000 2.406 76 E HA 0.285 4.635 4.350 -0.000 0.000 0.204 76 E C 0.340 176.692 176.600 -0.412 0.000 0.820 76 E CA 0.934 57.210 56.400 -0.207 0.000 1.136 76 E CB 0.804 30.425 29.700 -0.132 0.000 1.129 76 E HN 0.842 nan 8.360 nan 0.000 0.530 77 T N -2.376 111.974 114.554 -0.340 0.000 2.711 77 T HA 0.429 4.779 4.350 -0.000 0.000 0.302 77 T C -1.042 173.626 174.700 -0.054 0.000 1.373 77 T CA -0.771 61.117 62.100 -0.354 0.000 1.000 77 T CB 1.675 70.425 68.868 -0.198 0.000 1.483 77 T HN -0.137 nan 8.240 nan 0.000 0.499 78 V N 1.868 121.837 119.914 0.092 0.000 2.311 78 V HA 0.598 4.718 4.120 -0.000 0.000 0.275 78 V C -0.304 175.839 176.094 0.081 0.000 1.022 78 V CA -0.365 61.995 62.300 0.101 0.000 0.830 78 V CB 0.768 32.675 31.823 0.141 0.000 1.012 78 V HN 1.099 nan 8.190 nan 0.000 0.452 79 T N 6.679 121.265 114.554 0.054 0.000 2.812 79 T HA 0.719 5.069 4.350 -0.000 0.000 0.282 79 T C -0.082 174.619 174.700 0.001 0.000 0.990 79 T CA -0.266 61.857 62.100 0.039 0.000 0.960 79 T CB 1.522 70.450 68.868 0.101 0.000 0.948 79 T HN 0.577 nan 8.240 nan 0.000 0.438 80 I N -0.154 120.391 120.570 -0.040 0.000 3.617 80 I HA 1.052 5.222 4.170 -0.000 0.000 0.283 80 I C -0.414 175.654 176.117 -0.083 0.000 1.160 80 I CA -1.670 59.605 61.300 -0.042 0.000 1.084 80 I CB 1.641 39.624 38.000 -0.028 0.000 1.365 80 I HN 0.739 nan 8.210 nan 0.000 0.494 81 A N 0.149 122.927 122.820 -0.070 0.000 2.511 81 A HA 0.799 5.119 4.320 -0.000 0.000 0.293 81 A C -0.679 176.865 177.584 -0.067 0.000 1.098 81 A CA -0.003 51.980 52.037 -0.091 0.000 0.643 81 A CB 1.039 19.981 19.000 -0.097 0.000 1.302 81 A HN 0.780 nan 8.150 nan 0.000 0.446 82 S N -0.904 114.752 115.700 -0.073 0.000 4.659 82 S HA 0.188 4.658 4.470 -0.000 0.000 0.164 82 S C 0.440 175.005 174.600 -0.058 0.000 1.222 82 S CA 0.325 58.495 58.200 -0.050 0.000 1.108 82 S CB -0.130 63.051 63.200 -0.031 0.000 2.063 82 S HN 0.875 nan 8.310 nan 0.000 0.747 83 K N 1.537 121.904 120.400 -0.054 0.000 2.596 83 K HA 0.649 4.969 4.320 -0.000 0.000 0.211 83 K C -0.246 176.209 176.600 -0.242 0.000 1.046 83 K CA -0.083 56.169 56.287 -0.057 0.000 1.202 83 K CB 0.369 32.909 32.500 0.067 0.000 0.925 83 K HN 0.293 nan 8.250 nan 0.000 0.486 84 A N 0.894 123.550 122.820 -0.274 0.000 2.291 84 A HA 0.631 4.951 4.320 -0.000 0.000 0.311 84 A C 0.673 178.036 177.584 -0.369 0.000 1.224 84 A CA -0.236 51.557 52.037 -0.407 0.000 0.821 84 A CB 0.810 19.669 19.000 -0.236 0.000 1.172 84 A HN 0.512 nan 8.150 nan 0.000 0.494 85 G N 2.520 111.025 108.800 -0.493 0.000 2.141 85 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.195 85 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.195 85 G C 0.214 174.979 174.900 -0.224 0.000 1.012 85 G CA 0.380 45.312 45.100 -0.280 0.000 0.696 85 G HN 0.616 nan 8.290 nan 0.000 0.508 86 D N 0.787 120.984 120.400 -0.338 0.000 2.097 86 D HA -0.004 4.636 4.640 -0.000 0.000 0.197 86 D C 2.331 178.603 176.300 -0.046 0.000 0.984 86 D CA 1.573 55.477 54.000 -0.160 0.000 0.826 86 D CB 0.037 40.782 40.800 -0.092 0.000 0.973 86 D HN 0.840 nan 8.370 nan 0.000 0.460 87 E N -1.225 118.974 120.200 -0.001 0.000 2.476 87 E HA 0.342 4.692 4.350 -0.000 0.000 0.196 87 E C 1.024 177.643 176.600 0.031 0.000 1.029 87 E CA 0.453 56.886 56.400 0.054 0.000 0.896 87 E CB 0.628 30.410 29.700 0.137 0.000 1.012 87 E HN 0.159 nan 8.360 nan 0.000 0.475 88 G N 1.271 110.062 108.800 -0.014 0.000 2.201 88 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 88 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 88 G C -0.162 174.736 174.900 -0.003 0.000 0.994 88 G CA -0.303 44.792 45.100 -0.008 0.000 0.644 88 G HN 0.069 nan 8.290 nan 0.000 0.508 89 K N 0.322 120.716 120.400 -0.010 0.000 2.345 89 K HA 0.743 5.063 4.320 -0.000 0.000 0.255 89 K C -0.429 176.118 176.600 -0.088 0.000 0.934 89 K CA -0.751 55.568 56.287 0.053 0.000 0.801 89 K CB 2.399 34.998 32.500 0.165 0.000 1.137 89 K HN 0.116 nan 8.250 nan 0.000 0.424 90 L N 3.011 124.211 121.223 -0.038 0.000 2.399 90 L HA 0.595 4.935 4.340 -0.000 0.000 0.265 90 L C -0.448 176.443 176.870 0.035 0.000 1.089 90 L CA -0.234 54.507 54.840 -0.164 0.000 0.802 90 L CB 0.164 42.177 42.059 -0.076 0.000 1.180 90 L HN 0.630 nan 8.230 nan 0.000 0.454 91 F N -0.578 119.369 119.950 -0.005 0.000 2.616 91 F HA 0.583 5.110 4.527 -0.000 0.000 0.303 91 F C -0.436 175.357 175.800 -0.012 0.000 0.953 91 F CA -0.443 57.554 58.000 -0.005 0.000 1.059 91 F CB -0.120 38.879 39.000 -0.000 0.000 1.340 91 F HN 0.709 nan 8.300 nan 0.000 0.608 92 G N 1.279 110.215 108.800 0.226 0.000 2.539 92 G HA2 0.499 4.459 3.960 -0.000 0.000 0.138 92 G HA3 0.499 4.459 3.960 -0.000 0.000 0.138 92 G C -0.900 174.048 174.900 0.079 0.000 1.148 92 G CA -0.283 44.901 45.100 0.139 0.000 1.057 92 G HN 1.099 nan 8.290 nan 0.000 0.511 93 S N 0.334 116.059 115.700 0.042 0.000 3.025 93 S HA 0.360 4.830 4.470 -0.000 0.000 0.251 93 S C 0.079 174.685 174.600 0.010 0.000 0.954 93 S CA -0.104 58.111 58.200 0.025 0.000 1.092 93 S CB -0.283 62.931 63.200 0.023 0.000 1.079 93 S HN 0.789 nan 8.310 nan 0.000 0.543 94 I N -1.855 118.714 120.570 -0.001 0.000 2.863 94 I HA 1.016 5.186 4.170 -0.000 0.000 0.311 94 I C 0.117 176.219 176.117 -0.025 0.000 1.026 94 I CA -1.045 60.246 61.300 -0.015 0.000 1.077 94 I CB 1.703 39.686 38.000 -0.030 0.000 1.262 94 I HN 0.125 nan 8.210 nan 0.000 0.461 95 G N 1.590 110.376 108.800 -0.025 0.000 2.141 95 G HA2 0.105 4.065 3.960 -0.000 0.000 0.177 95 G HA3 0.105 4.065 3.960 -0.000 0.000 0.177 95 G C 0.150 175.046 174.900 -0.007 0.000 1.510 95 G CA -0.167 44.920 45.100 -0.021 0.000 1.082 95 G HN 1.118 nan 8.290 nan 0.000 0.622 96 T N 0.719 115.271 114.554 -0.003 0.000 2.680 96 T HA -0.306 4.044 4.350 -0.000 0.000 0.268 96 T C 2.384 177.088 174.700 0.007 0.000 1.033 96 T CA 1.973 64.077 62.100 0.006 0.000 1.152 96 T CB -0.177 68.701 68.868 0.017 0.000 0.859 96 T HN 0.475 nan 8.240 nan 0.000 0.452 97 R N 2.901 123.406 120.500 0.008 0.000 2.185 97 R HA -0.039 4.301 4.340 -0.000 0.000 0.247 97 R C 1.533 177.834 176.300 0.002 0.000 1.159 97 R CA 1.727 57.829 56.100 0.004 0.000 0.988 97 R CB -0.754 29.549 30.300 0.004 0.000 0.871 97 R HN 0.959 nan 8.270 nan 0.000 0.458 98 D N -2.521 117.880 120.400 0.002 0.000 2.563 98 D HA 0.078 4.718 4.640 -0.000 0.000 0.256 98 D C 0.877 177.178 176.300 0.001 0.000 1.400 98 D CA -0.183 53.818 54.000 0.001 0.000 0.800 98 D CB -0.288 40.513 40.800 0.002 0.000 1.145 98 D HN 0.364 nan 8.370 nan 0.000 0.501 99 I N -3.524 117.046 120.570 0.001 0.000 4.323 99 I HA 0.629 4.799 4.170 -0.000 0.000 0.328 99 I C 0.838 176.956 176.117 0.002 0.000 1.310 99 I CA -0.005 61.296 61.300 0.001 0.000 1.186 99 I CB 0.708 38.707 38.000 -0.001 0.000 1.130 99 I HN -0.013 nan 8.210 nan 0.000 0.411 100 A N 1.883 124.705 122.820 0.003 0.000 2.578 100 A HA -0.296 4.024 4.320 -0.000 0.000 0.298 100 A C -0.210 177.378 177.584 0.006 0.000 1.472 100 A CA 1.329 53.369 52.037 0.005 0.000 0.734 100 A CB -2.663 16.339 19.000 0.004 0.000 1.091 100 A HN 0.811 nan 8.150 nan 0.000 0.426 101 D N -0.601 119.803 120.400 0.007 0.000 2.408 101 D HA 0.723 5.363 4.640 -0.000 0.000 0.243 101 D C 0.201 176.509 176.300 0.012 0.000 1.075 101 D CA 0.656 54.660 54.000 0.007 0.000 0.832 101 D CB 1.259 42.060 40.800 0.002 0.000 1.162 101 D HN 0.948 nan 8.370 nan 0.000 0.515 102 A N 2.357 125.186 122.820 0.016 0.000 2.284 102 A HA 0.845 5.165 4.320 -0.000 0.000 0.317 102 A C -0.421 177.175 177.584 0.021 0.000 1.120 102 A CA -0.459 51.592 52.037 0.022 0.000 0.900 102 A CB 1.014 20.029 19.000 0.025 0.000 1.319 102 A HN 0.659 nan 8.150 nan 0.000 0.494 103 V N -3.656 116.275 119.914 0.027 0.000 3.156 103 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 103 V C 0.990 177.103 176.094 0.032 0.000 1.208 103 V CA 0.221 62.538 62.300 0.028 0.000 1.063 103 V CB 0.783 32.623 31.823 0.029 0.000 1.098 103 V HN 1.301 nan 8.190 nan 0.000 0.452 104 T N -2.356 112.218 114.554 0.034 0.000 2.951 104 T HA 0.061 4.411 4.350 -0.000 0.000 0.268 104 T C 1.387 176.108 174.700 0.035 0.000 1.073 104 T CA 1.499 63.620 62.100 0.034 0.000 1.134 104 T CB -0.258 68.632 68.868 0.036 0.000 0.884 104 T HN 1.424 nan 8.240 nan 0.000 0.479 105 A N 0.357 123.200 122.820 0.037 0.000 2.308 105 A HA 0.808 5.128 4.320 -0.000 0.000 0.217 105 A C 2.425 180.034 177.584 0.041 0.000 1.216 105 A CA 0.610 52.669 52.037 0.037 0.000 0.864 105 A CB -0.666 18.356 19.000 0.036 0.000 0.902 105 A HN 0.605 nan 8.150 nan 0.000 0.499 106 A N -0.433 122.414 122.820 0.045 0.000 1.877 106 A HA 0.284 4.604 4.320 -0.000 0.000 0.216 106 A C 2.086 179.711 177.584 0.069 0.000 1.186 106 A CA 1.751 53.823 52.037 0.058 0.000 0.620 106 A CB -0.973 18.059 19.000 0.054 0.000 0.822 106 A HN 1.854 nan 8.150 nan 0.000 0.443 107 G N -2.427 106.406 108.800 0.055 0.000 2.136 107 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.242 107 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.242 107 G C 0.118 175.048 174.900 0.051 0.000 0.989 107 G CA 0.579 45.711 45.100 0.052 0.000 0.682 107 G HN 1.635 nan 8.290 nan 0.000 0.522 108 V N -1.064 118.878 119.914 0.046 0.000 3.114 108 V HA 0.771 4.891 4.120 -0.000 0.000 0.308 108 V C 1.103 177.212 176.094 0.026 0.000 1.168 108 V CA 0.369 62.690 62.300 0.035 0.000 1.015 108 V CB 1.973 33.819 31.823 0.040 0.000 1.050 108 V HN 0.337 nan 8.190 nan 0.000 0.433 109 E N 2.031 122.240 120.200 0.016 0.000 2.057 109 E HA 0.121 4.471 4.350 -0.000 0.000 0.190 109 E C -0.147 176.460 176.600 0.011 0.000 0.969 109 E CA 0.790 57.198 56.400 0.013 0.000 0.812 109 E CB 0.615 30.320 29.700 0.010 0.000 0.777 109 E HN 0.530 nan 8.360 nan 0.000 0.455 110 V N 1.308 121.226 119.914 0.006 0.000 2.427 110 V HA 0.395 4.515 4.120 -0.000 0.000 0.286 110 V C 0.490 176.586 176.094 0.004 0.000 1.034 110 V CA 0.263 62.565 62.300 0.003 0.000 0.893 110 V CB 1.348 33.170 31.823 -0.002 0.000 0.982 110 V HN 0.379 nan 8.190 nan 0.000 0.452 111 A N 3.954 126.779 122.820 0.009 0.000 2.288 111 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 111 A C 1.115 178.705 177.584 0.010 0.000 1.199 111 A CA -0.029 52.018 52.037 0.017 0.000 0.891 111 A CB 0.050 19.062 19.000 0.021 0.000 0.923 111 A HN 0.698 nan 8.150 nan 0.000 0.500 112 K N 0.908 121.309 120.400 0.003 0.000 2.469 112 K HA 0.294 4.614 4.320 -0.000 0.000 0.274 112 K C -0.608 175.986 176.600 -0.010 0.000 0.983 112 K CA 0.534 56.819 56.287 -0.002 0.000 0.974 112 K CB 0.164 32.662 32.500 -0.004 0.000 0.913 112 K HN 0.315 nan 8.250 nan 0.000 0.493 113 S N 1.656 117.350 115.700 -0.011 0.000 2.656 113 S HA 0.199 4.669 4.470 -0.000 0.000 0.273 113 S C -1.822 172.768 174.600 -0.017 0.000 1.168 113 S CA -1.045 57.143 58.200 -0.020 0.000 0.817 113 S CB 1.311 64.493 63.200 -0.031 0.000 1.146 113 S HN 0.575 nan 8.310 nan 0.000 0.475 114 E N 1.492 121.679 120.200 -0.022 0.000 2.376 114 E HA 0.135 4.485 4.350 -0.000 0.000 0.266 114 E C -0.248 176.339 176.600 -0.022 0.000 1.009 114 E CA -0.124 56.263 56.400 -0.021 0.000 0.902 114 E CB 0.683 30.368 29.700 -0.025 0.000 0.972 114 E HN 0.351 nan 8.360 nan 0.000 0.439 115 V N 5.241 125.145 119.914 -0.017 0.000 2.521 115 V HA 0.073 4.193 4.120 -0.000 0.000 0.286 115 V C 1.073 177.154 176.094 -0.022 0.000 1.034 115 V CA 0.387 62.678 62.300 -0.015 0.000 1.045 115 V CB -0.090 31.728 31.823 -0.008 0.000 0.974 115 V HN 0.775 nan 8.190 nan 0.000 0.480 116 R N 4.957 125.441 120.500 -0.026 0.000 2.494 116 R HA 0.399 4.739 4.340 -0.000 0.000 0.400 116 R C -0.930 175.350 176.300 -0.033 0.000 0.856 116 R CA -0.463 55.613 56.100 -0.041 0.000 1.112 116 R CB -0.114 30.143 30.300 -0.072 0.000 1.697 116 R HN 0.532 nan 8.270 nan 0.000 0.544 117 L N -0.121 121.093 121.223 -0.015 0.000 2.397 117 L HA 0.533 4.873 4.340 -0.000 0.000 0.251 117 L C -1.832 175.039 176.870 0.002 0.000 1.064 117 L CA -2.324 52.514 54.840 -0.002 0.000 0.859 117 L CB 2.371 44.436 42.059 0.010 0.000 1.468 117 L HN -0.289 nan 8.230 nan 0.000 0.411 118 P HA -0.030 nan 4.420 nan 0.000 0.220 118 P C 0.120 177.425 177.300 0.008 0.000 1.148 118 P CA 1.303 64.408 63.100 0.008 0.000 0.803 118 P CB 0.222 31.930 31.700 0.014 0.000 0.782 119 N N -1.982 116.724 118.700 0.009 0.000 2.706 119 N HA 0.196 4.936 4.740 -0.000 0.000 0.219 119 N C 0.062 175.578 175.510 0.009 0.000 1.336 119 N CA 0.804 53.859 53.050 0.008 0.000 1.663 119 N CB -0.238 38.254 38.487 0.009 0.000 1.373 119 N HN 0.097 nan 8.380 nan 0.000 0.619 120 G N -0.381 108.425 108.800 0.010 0.000 2.693 120 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.226 120 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.226 120 G C -0.306 174.607 174.900 0.022 0.000 1.354 120 G CA 0.087 45.195 45.100 0.014 0.000 0.873 120 G HN 1.167 nan 8.290 nan 0.000 0.562 121 V N -4.229 115.698 119.914 0.022 0.000 3.065 121 V HA 0.828 4.948 4.120 -0.000 0.000 0.312 121 V C 1.212 177.296 176.094 -0.016 0.000 1.412 121 V CA 0.010 62.328 62.300 0.030 0.000 1.039 121 V CB 1.083 32.956 31.823 0.083 0.000 1.077 121 V HN 2.467 nan 8.190 nan 0.000 0.473 122 L N -0.184 121.004 121.223 -0.059 0.000 3.754 122 L HA -0.134 4.206 4.340 -0.000 0.000 0.410 122 L C 0.866 177.706 176.870 -0.050 0.000 1.230 122 L CA 1.191 55.945 54.840 -0.145 0.000 0.901 122 L CB -1.617 40.321 42.059 -0.202 0.000 1.982 122 L HN 1.087 nan 8.230 nan 0.000 0.822 123 R N -3.175 117.331 120.500 0.010 0.000 2.395 123 R HA 0.224 4.564 4.340 -0.000 0.000 0.280 123 R C 0.025 176.378 176.300 0.089 0.000 0.742 123 R CA 0.174 56.312 56.100 0.064 0.000 0.969 123 R CB 0.384 30.715 30.300 0.051 0.000 1.679 123 R HN 0.056 nan 8.270 nan 0.000 0.480 124 T N 1.468 116.072 114.554 0.084 0.000 2.861 124 T HA 0.364 4.714 4.350 -0.000 0.000 0.287 124 T C -0.271 174.491 174.700 0.102 0.000 1.003 124 T CA -0.211 61.941 62.100 0.087 0.000 0.977 124 T CB 1.735 70.643 68.868 0.067 0.000 0.996 124 T HN 0.199 nan 8.240 nan 0.000 0.448 125 T N 3.476 118.093 114.554 0.104 0.000 2.939 125 T HA 0.462 4.812 4.350 -0.000 0.000 0.319 125 T C 1.152 175.903 174.700 0.085 0.000 1.082 125 T CA 0.672 62.840 62.100 0.113 0.000 1.133 125 T CB -0.044 68.879 68.868 0.091 0.000 1.019 125 T HN 1.285 nan 8.240 nan 0.000 0.548 126 G N 2.510 111.360 108.800 0.082 0.000 2.512 126 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 126 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 126 G C 0.104 175.041 174.900 0.062 0.000 1.199 126 G CA 0.205 45.340 45.100 0.058 0.000 0.941 126 G HN 1.067 nan 8.290 nan 0.000 0.569 127 E N 0.534 120.754 120.200 0.033 0.000 3.056 127 E HA 0.518 4.868 4.350 -0.000 0.000 0.275 127 E C 0.517 177.163 176.600 0.077 0.000 1.468 127 E CA 0.381 56.790 56.400 0.015 0.000 1.219 127 E CB 0.203 29.836 29.700 -0.112 0.000 1.119 127 E HN 1.216 nan 8.360 nan 0.000 0.710 128 H N -3.165 115.904 119.070 -0.002 0.000 2.985 128 H HA 0.435 4.991 4.556 -0.000 0.000 0.360 128 H C -1.425 173.906 175.328 0.004 0.000 1.221 128 H CA -1.184 54.866 56.048 0.002 0.000 1.121 128 H CB 1.342 31.102 29.762 -0.003 0.000 1.854 128 H HN 0.582 nan 8.280 nan 0.000 0.551 129 E N 2.041 122.281 120.200 0.067 0.000 2.055 129 E HA 0.361 4.711 4.350 -0.000 0.000 0.274 129 E C -1.029 175.634 176.600 0.105 0.000 0.949 129 E CA -0.855 55.563 56.400 0.030 0.000 0.775 129 E CB 0.883 30.596 29.700 0.022 0.000 1.097 129 E HN 0.488 nan 8.360 nan 0.000 0.404 130 V N 3.574 123.556 119.914 0.114 0.000 2.461 130 V HA 0.230 4.349 4.120 -0.000 0.000 0.275 130 V C 0.033 176.187 176.094 0.099 0.000 1.047 130 V CA -0.386 61.999 62.300 0.142 0.000 0.955 130 V CB 1.294 33.209 31.823 0.154 0.000 0.988 130 V HN 0.579 nan 8.190 nan 0.000 0.471 131 S N 4.979 120.747 115.700 0.114 0.000 2.519 131 S HA 0.739 5.209 4.470 -0.000 0.000 0.309 131 S C -0.941 173.781 174.600 0.202 0.000 1.100 131 S CA -0.394 57.866 58.200 0.101 0.000 1.059 131 S CB 1.297 64.496 63.200 -0.001 0.000 1.008 131 S HN 0.611 nan 8.310 nan 0.000 0.478 132 F N 3.752 123.724 119.950 0.036 0.000 2.557 132 F HA 0.407 4.934 4.527 -0.000 0.000 0.316 132 F C -0.421 175.429 175.800 0.084 0.000 1.141 132 F CA -0.638 57.390 58.000 0.048 0.000 0.922 132 F CB 1.366 40.397 39.000 0.051 0.000 1.194 132 F HN 0.595 nan 8.300 nan 0.000 0.443 133 Q N 3.905 123.631 119.800 -0.123 0.000 2.205 133 Q HA 0.603 4.943 4.340 -0.000 0.000 0.249 133 Q C -1.088 174.730 176.000 -0.304 0.000 0.948 133 Q CA -0.889 54.866 55.803 -0.080 0.000 0.895 133 Q CB 2.461 31.147 28.738 -0.086 0.000 1.249 133 Q HN 0.562 nan 8.270 nan 0.000 0.458 134 V N -0.447 119.383 119.914 -0.140 0.000 2.870 134 V HA 0.098 4.218 4.120 -0.000 0.000 0.232 134 V C 0.458 176.351 176.094 -0.335 0.000 1.161 134 V CA 0.643 62.763 62.300 -0.300 0.000 1.204 134 V CB -0.123 31.494 31.823 -0.344 0.000 1.003 134 V HN 0.767 nan 8.190 nan 0.000 0.499 135 H N -0.530 118.546 119.070 0.010 0.000 2.810 135 H HA 0.476 5.032 4.556 -0.000 0.000 0.316 135 H C 1.088 176.432 175.328 0.027 0.000 1.426 135 H CA -0.263 55.790 56.048 0.009 0.000 1.413 135 H CB 1.128 30.899 29.762 0.016 0.000 1.874 135 H HN 0.025 nan 8.280 nan 0.000 0.737 136 S N 0.084 115.878 115.700 0.158 0.000 2.515 136 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 136 S C 0.833 175.507 174.600 0.124 0.000 0.987 136 S CA 0.783 59.042 58.200 0.098 0.000 0.936 136 S CB 0.168 63.406 63.200 0.064 0.000 0.766 136 S HN 0.469 nan 8.310 nan 0.000 0.528 137 E N 0.613 120.906 120.200 0.155 0.000 2.714 137 E HA 0.245 4.595 4.350 -0.000 0.000 0.219 137 E C -0.879 175.832 176.600 0.186 0.000 0.979 137 E CA 0.139 56.642 56.400 0.171 0.000 1.092 137 E CB 1.274 31.040 29.700 0.109 0.000 1.049 137 E HN 0.174 nan 8.360 nan 0.000 0.487 138 V N 1.754 121.782 119.914 0.190 0.000 2.638 138 V HA 0.579 4.698 4.120 -0.000 0.000 0.306 138 V C -0.524 175.670 176.094 0.166 0.000 1.052 138 V CA -0.954 61.394 62.300 0.081 0.000 0.885 138 V CB 1.229 33.094 31.823 0.070 0.000 0.999 138 V HN 0.167 nan 8.190 nan 0.000 0.424 139 F N 1.440 121.411 119.950 0.036 0.000 2.745 139 F HA 0.998 5.525 4.527 -0.000 0.000 0.316 139 F C -0.500 175.353 175.800 0.088 0.000 1.155 139 F CA -1.267 56.775 58.000 0.069 0.000 0.937 139 F CB 1.924 40.964 39.000 0.065 0.000 1.361 139 F HN 0.645 nan 8.300 nan 0.000 0.472 140 A N 1.834 124.894 122.820 0.401 0.000 2.768 140 A HA 0.478 4.798 4.320 -0.000 0.000 0.298 140 A C -1.196 176.559 177.584 0.284 0.000 1.159 140 A CA -0.943 51.238 52.037 0.240 0.000 0.783 140 A CB 0.346 19.398 19.000 0.088 0.000 1.333 140 A HN 0.681 nan 8.150 nan 0.000 0.412 141 K N 0.962 121.571 120.400 0.348 0.000 2.295 141 K HA 0.479 4.799 4.320 -0.000 0.000 0.270 141 K C 0.408 177.064 176.600 0.093 0.000 1.011 141 K CA -0.189 56.210 56.287 0.187 0.000 0.953 141 K CB 1.248 33.841 32.500 0.156 0.000 0.956 141 K HN 0.686 nan 8.250 nan 0.000 0.477 142 V N -0.869 119.059 119.914 0.022 0.000 3.181 142 V HA 0.611 4.731 4.120 -0.000 0.000 0.314 142 V C -0.379 175.687 176.094 -0.047 0.000 1.173 142 V CA -1.179 61.105 62.300 -0.027 0.000 1.052 142 V CB 1.464 33.244 31.823 -0.073 0.000 1.123 142 V HN 0.610 nan 8.190 nan 0.000 0.454 143 I N 1.988 122.522 120.570 -0.059 0.000 2.382 143 I HA 0.662 4.832 4.170 -0.000 0.000 0.286 143 I C -0.344 175.721 176.117 -0.086 0.000 1.002 143 I CA -0.713 60.547 61.300 -0.066 0.000 1.135 143 I CB 1.658 39.631 38.000 -0.045 0.000 1.288 143 I HN 0.737 nan 8.210 nan 0.000 0.448 144 V N 2.726 122.562 119.914 -0.130 0.000 3.145 144 V HA 0.785 4.905 4.120 -0.000 0.000 0.311 144 V C -0.887 175.135 176.094 -0.120 0.000 1.238 144 V CA -0.792 61.422 62.300 -0.142 0.000 1.066 144 V CB 2.209 33.878 31.823 -0.257 0.000 1.144 144 V HN 0.839 nan 8.190 nan 0.000 0.465 145 N N -1.513 117.139 118.700 -0.079 0.000 3.997 145 N HA 0.531 5.271 4.740 -0.000 0.000 0.209 145 N C -2.123 173.384 175.510 -0.006 0.000 1.108 145 N CA -0.250 52.773 53.050 -0.045 0.000 1.020 145 N CB 1.923 40.392 38.487 -0.030 0.000 1.628 145 N HN 0.779 nan 8.380 nan 0.000 0.588 146 V N 2.137 122.059 119.914 0.014 0.000 2.709 146 V HA 0.809 4.929 4.120 -0.000 0.000 0.308 146 V C 0.123 176.221 176.094 0.006 0.000 1.062 146 V CA -0.460 61.851 62.300 0.018 0.000 0.901 146 V CB 1.446 33.288 31.823 0.031 0.000 1.003 146 V HN 0.676 nan 8.190 nan 0.000 0.425 147 V N 0.988 120.903 119.914 0.001 0.000 3.204 147 V HA 0.936 5.056 4.120 -0.000 0.000 0.308 147 V C 0.222 176.313 176.094 -0.004 0.000 1.324 147 V CA -0.798 61.502 62.300 0.001 0.000 1.042 147 V CB 1.594 33.419 31.823 0.004 0.000 1.167 147 V HN 1.016 nan 8.190 nan 0.000 0.478 148 A N 0.896 123.716 122.820 0.000 0.000 2.807 148 A HA 0.744 5.064 4.320 -0.000 0.000 0.307 148 A C -0.011 177.574 177.584 0.001 0.000 1.532 148 A CA 0.008 52.045 52.037 -0.001 0.000 1.215 148 A CB -0.970 18.034 19.000 0.006 0.000 1.127 148 A HN 0.742 nan 8.150 nan 0.000 0.543 149 E N 0.000 120.200 120.200 -0.001 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.401 56.400 0.002 0.000 0.976 149 E CB 0.000 29.702 29.700 0.004 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440