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 1kxz_1_C DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.097 176.117 -0.033 0.000 1.063 2 I CA 0.000 61.190 61.300 -0.183 0.000 1.566 2 I CB 0.000 37.663 38.000 -0.563 0.000 1.214 3 P HA 0.288 nan 4.420 nan 0.000 0.274 3 P C -0.062 177.337 177.300 0.166 0.000 1.237 3 P CA -0.118 63.021 63.100 0.066 0.000 0.793 3 P CB 1.029 32.748 31.700 0.031 0.000 0.977 4 D N 0.516 121.044 120.400 0.214 0.000 2.172 4 D HA -0.216 4.428 4.640 0.007 0.000 0.196 4 D C 1.105 177.559 176.300 0.257 0.000 0.999 4 D CA 1.773 55.945 54.000 0.287 0.000 0.856 4 D CB -0.432 40.443 40.800 0.126 0.000 0.934 4 D HN 0.493 nan 8.370 nan 0.000 0.453 5 D N 0.302 120.782 120.400 0.134 0.000 2.178 5 D HA -0.113 4.531 4.640 0.007 0.000 0.201 5 D C 1.187 177.531 176.300 0.072 0.000 0.980 5 D CA 0.843 54.896 54.000 0.088 0.000 0.842 5 D CB -0.084 40.745 40.800 0.049 0.000 0.948 5 D HN 0.358 nan 8.370 nan 0.000 0.472 6 E N -0.678 119.536 120.200 0.022 0.000 2.463 6 E HA 0.061 4.415 4.350 0.007 0.000 0.191 6 E C -0.365 176.184 176.600 -0.086 0.000 1.083 6 E CA -0.160 56.218 56.400 -0.038 0.000 0.872 6 E CB 0.127 29.794 29.700 -0.055 0.000 0.966 6 E HN 0.288 nan 8.360 nan 0.000 0.491 7 F N 0.677 120.679 119.950 0.087 0.000 2.404 7 F HA 0.320 4.851 4.527 0.008 0.000 0.339 7 F C 0.566 176.402 175.800 0.059 0.000 1.105 7 F CA -0.883 57.169 58.000 0.086 0.000 1.087 7 F CB 1.044 40.067 39.000 0.038 0.000 1.143 7 F HN -0.160 nan 8.300 nan 0.000 0.491 8 I N 4.700 125.422 120.570 0.253 0.000 2.347 8 I HA 0.088 4.262 4.170 0.007 0.000 0.294 8 I C -0.114 176.087 176.117 0.140 0.000 1.090 8 I CA -0.291 61.096 61.300 0.144 0.000 1.314 8 I CB 0.312 38.371 38.000 0.098 0.000 1.423 8 I HN 0.517 nan 8.210 nan 0.000 0.503 9 K N 4.768 125.230 120.400 0.102 0.000 2.117 9 K HA 0.360 4.685 4.320 0.007 0.000 0.240 9 K C -0.068 176.558 176.600 0.044 0.000 1.031 9 K CA -0.560 55.766 56.287 0.065 0.000 0.909 9 K CB 0.401 32.931 32.500 0.049 0.000 1.097 9 K HN 0.410 nan 8.250 nan 0.000 0.492 10 N N 0.443 119.159 118.700 0.028 0.000 2.503 10 N HA 0.210 4.954 4.740 0.007 0.000 0.287 10 N C -2.396 173.122 175.510 0.013 0.000 1.096 10 N CA -1.861 51.202 53.050 0.021 0.000 0.936 10 N CB 1.466 39.965 38.487 0.019 0.000 1.570 10 N HN 0.183 nan 8.380 nan 0.000 0.504 11 P HA -0.193 nan 4.420 nan 0.000 0.218 11 P C 0.816 178.119 177.300 0.005 0.000 1.150 11 P CA 1.509 64.614 63.100 0.008 0.000 0.841 11 P CB 0.216 31.921 31.700 0.008 0.000 0.784 12 S N -1.964 113.739 115.700 0.005 0.000 2.548 12 S HA 0.119 4.593 4.470 0.007 0.000 0.215 12 S C 0.750 175.350 174.600 0.000 0.000 0.976 12 S CA -0.298 57.903 58.200 0.003 0.000 0.908 12 S CB -0.457 62.745 63.200 0.004 0.000 0.781 12 S HN -0.075 nan 8.310 nan 0.000 0.519 13 V N 4.895 124.809 119.914 -0.001 0.000 2.334 13 V HA 0.441 4.566 4.120 0.007 0.000 0.281 13 V C -2.240 173.844 176.094 -0.016 0.000 1.016 13 V CA -2.158 60.138 62.300 -0.007 0.000 0.832 13 V CB 1.240 33.061 31.823 -0.003 0.000 0.999 13 V HN 0.288 nan 8.190 nan 0.000 0.439 14 P HA 0.456 nan 4.420 nan 0.000 0.269 14 P C 0.223 177.490 177.300 -0.054 0.000 1.209 14 P CA 0.710 63.792 63.100 -0.031 0.000 0.776 14 P CB 1.297 32.981 31.700 -0.027 0.000 0.876 15 G N 1.936 110.696 108.800 -0.066 0.000 2.371 15 G HA2 0.066 4.030 3.960 0.007 0.000 0.663 15 G HA3 0.066 4.030 3.960 0.007 0.000 0.663 15 G C -3.329 171.500 174.900 -0.118 0.000 1.311 15 G CA -0.862 44.168 45.100 -0.117 0.000 0.985 15 G HN 0.519 nan 8.290 nan 0.000 0.566 16 P HA 0.445 nan 4.420 nan 0.000 0.276 16 P C 0.383 177.545 177.300 -0.230 0.000 1.252 16 P CA -0.141 62.734 63.100 -0.374 0.000 0.802 16 P CB 0.276 31.488 31.700 -0.813 0.000 1.035 17 T N -0.661 113.755 114.554 -0.230 0.000 2.916 17 T HA 0.429 4.784 4.350 0.007 0.000 0.303 17 T C 0.818 175.458 174.700 -0.100 0.000 1.025 17 T CA -0.526 61.495 62.100 -0.131 0.000 1.142 17 T CB 0.054 68.856 68.868 -0.111 0.000 0.947 17 T HN 0.589 nan 8.240 nan 0.000 0.544 21 V N 1.349 121.252 119.914 -0.019 0.000 2.346 21 V HA -0.100 4.024 4.120 0.007 0.000 0.244 21 V C 2.062 178.136 176.094 -0.033 0.000 1.037 21 V CA 1.946 64.230 62.300 -0.027 0.000 1.029 21 V CB -0.378 31.428 31.823 -0.028 0.000 0.663 21 V HN 0.142 nan 8.190 nan 0.000 0.454 22 R N -0.766 119.715 120.500 -0.031 0.000 2.105 22 R HA -0.220 4.124 4.340 0.007 0.000 0.239 22 R C 2.401 178.684 176.300 -0.027 0.000 1.135 22 R CA 1.735 57.817 56.100 -0.029 0.000 0.967 22 R CB -0.956 29.334 30.300 -0.018 0.000 0.861 22 R HN 0.536 nan 8.270 nan 0.000 0.442 23 C N 0.649 119.936 119.300 -0.022 0.000 2.413 23 C HA -0.107 4.358 4.460 0.007 0.000 0.277 23 C C 2.545 177.511 174.990 -0.041 0.000 1.228 23 C CA 0.723 59.726 59.018 -0.024 0.000 1.731 23 C CB -0.922 26.807 27.740 -0.018 0.000 2.042 23 C HN 0.457 nan 8.230 nan 0.000 0.468 24 L N 0.852 122.045 121.223 -0.049 0.000 2.056 24 L HA 0.191 4.535 4.340 0.007 0.000 0.207 24 L C 1.294 178.101 176.870 -0.104 0.000 1.078 24 L CA 1.445 56.239 54.840 -0.076 0.000 0.749 24 L CB -0.820 41.196 42.059 -0.072 0.000 0.901 24 L HN 0.312 nan 8.230 nan 0.000 0.433 28 L N 2.388 123.514 121.223 -0.161 0.000 2.072 28 L HA 0.144 4.488 4.340 0.007 0.000 0.205 28 L C 3.045 179.838 176.870 -0.128 0.000 1.079 28 L CA 1.933 56.636 54.840 -0.229 0.000 0.752 28 L CB -0.544 41.266 42.059 -0.415 0.000 0.906 28 L HN 0.583 nan 8.230 nan 0.000 0.436 29 A N 0.127 122.891 122.820 -0.093 0.000 1.969 29 A HA -0.171 4.153 4.320 0.007 0.000 0.218 29 A C 0.966 178.531 177.584 -0.032 0.000 1.169 29 A CA 0.848 52.856 52.037 -0.050 0.000 0.635 29 A CB -0.466 18.510 19.000 -0.039 0.000 0.810 29 A HN 0.650 nan 8.150 nan 0.000 0.445 30 E N -1.383 118.794 120.200 -0.038 0.000 2.197 30 E HA -0.179 4.176 4.350 0.007 0.000 0.184 30 E C -2.299 174.294 176.600 -0.012 0.000 1.439 30 E CA 0.298 56.684 56.400 -0.024 0.000 0.688 30 E CB -2.371 27.318 29.700 -0.020 0.000 1.090 30 E HN 0.429 nan 8.360 nan 0.000 0.341 31 P HA 0.181 nan 4.420 nan 0.000 0.265 31 P C 0.298 177.598 177.300 -0.001 0.000 1.187 31 P CA 0.712 63.810 63.100 -0.004 0.000 0.766 31 P CB 0.965 32.662 31.700 -0.006 0.000 0.820 32 G N 1.161 109.964 108.800 0.005 0.000 2.524 32 G HA2 0.293 4.258 3.960 0.007 0.000 0.310 32 G HA3 0.293 4.258 3.960 0.007 0.000 0.310 32 G C 0.188 175.092 174.900 0.007 0.000 1.279 32 G CA -0.717 44.386 45.100 0.006 0.000 0.974 32 G HN 0.234 nan 8.290 nan 0.000 0.484 33 K N 0.481 120.884 120.400 0.005 0.000 2.442 33 K HA -0.041 4.284 4.320 0.007 0.000 0.199 33 K C 1.277 177.882 176.600 0.008 0.000 1.044 33 K CA 0.837 57.127 56.287 0.005 0.000 0.941 33 K CB 0.228 32.729 32.500 0.003 0.000 0.759 33 K HN 0.320 nan 8.250 nan 0.000 0.472 34 N N 0.662 119.369 118.700 0.012 0.000 2.203 34 N HA 0.004 4.748 4.740 0.007 0.000 0.207 34 N C -0.733 174.791 175.510 0.024 0.000 1.130 34 N CA 0.225 53.285 53.050 0.017 0.000 0.861 34 N CB 0.531 39.028 38.487 0.016 0.000 1.005 34 N HN 0.097 nan 8.380 nan 0.000 0.507 35 D N 0.568 120.982 120.400 0.023 0.000 2.302 35 D HA 0.164 4.808 4.640 0.007 0.000 0.248 35 D C 0.059 176.385 176.300 0.044 0.000 1.094 35 D CA -0.024 53.995 54.000 0.031 0.000 0.897 35 D CB 2.224 43.038 40.800 0.024 0.000 1.200 35 D HN -0.247 nan 8.370 nan 0.000 0.429 36 V N 1.643 121.595 119.914 0.063 0.000 2.394 36 V HA 0.655 4.779 4.120 0.007 0.000 0.282 36 V C 0.284 176.442 176.094 0.106 0.000 1.031 36 V CA -0.539 61.826 62.300 0.108 0.000 0.881 36 V CB 1.226 33.133 31.823 0.139 0.000 0.982 36 V HN 0.685 nan 8.190 nan 0.000 0.451 37 A N 4.380 127.275 122.820 0.125 0.000 2.384 37 A HA 0.920 5.244 4.320 0.007 0.000 0.312 37 A C -1.071 176.610 177.584 0.160 0.000 1.113 37 A CA -0.699 51.399 52.037 0.102 0.000 0.779 37 A CB 2.195 21.227 19.000 0.054 0.000 1.307 37 A HN 0.891 nan 8.150 nan 0.000 0.436 38 V N 0.940 120.921 119.914 0.112 0.000 2.709 38 V HA 0.628 4.752 4.120 0.007 0.000 0.308 38 V C -1.785 174.348 176.094 0.065 0.000 1.062 38 V CA -0.480 61.895 62.300 0.124 0.000 0.901 38 V CB 1.923 33.796 31.823 0.083 0.000 1.003 38 V HN 0.964 nan 8.190 nan 0.000 0.425 39 D N 5.113 125.550 120.400 0.062 0.000 2.461 39 D HA 0.376 5.021 4.640 0.007 0.000 0.240 39 D C -0.653 175.663 176.300 0.026 0.000 1.094 39 D CA -0.116 53.902 54.000 0.029 0.000 0.868 39 D CB 1.571 42.383 40.800 0.019 0.000 1.062 39 D HN 0.351 nan 8.370 nan 0.000 0.530 40 V N 3.318 123.241 119.914 0.015 0.000 2.455 40 V HA 0.559 4.683 4.120 0.007 0.000 0.273 40 V C 1.286 177.381 176.094 0.002 0.000 1.045 40 V CA 0.133 62.440 62.300 0.011 0.000 0.976 40 V CB 0.806 32.632 31.823 0.004 0.000 0.993 40 V HN 0.870 nan 8.190 nan 0.000 0.475 41 G N 3.760 112.562 108.800 0.003 0.000 2.470 41 G HA2 -0.222 3.742 3.960 0.007 0.000 0.286 41 G HA3 -0.222 3.742 3.960 0.007 0.000 0.286 41 G C 0.599 175.492 174.900 -0.011 0.000 1.115 41 G CA 0.012 45.109 45.100 -0.004 0.000 1.122 41 G HN 1.432 nan 8.290 nan 0.000 0.522 42 C N 0.072 119.368 119.300 -0.006 0.000 2.466 42 C HA 0.475 4.939 4.460 0.007 0.000 0.283 42 C C 2.705 177.675 174.990 -0.034 0.000 1.472 42 C CA 0.395 59.404 59.018 -0.015 0.000 1.765 42 C CB -1.419 26.322 27.740 0.000 0.000 1.724 42 C HN 2.451 nan 8.230 nan 0.000 0.560 43 G N 1.685 110.466 108.800 -0.032 0.000 2.661 43 G HA2 -0.380 3.585 3.960 0.007 0.000 0.327 43 G HA3 -0.380 3.585 3.960 0.007 0.000 0.327 43 G C 0.881 175.753 174.900 -0.047 0.000 1.320 43 G CA 1.501 46.574 45.100 -0.044 0.000 0.997 43 G HN 0.575 nan 8.290 nan 0.000 0.543 44 T N 1.377 115.879 114.554 -0.087 0.000 3.051 44 T HA 0.317 4.671 4.350 0.007 0.000 0.269 44 T C 2.076 176.738 174.700 -0.064 0.000 1.127 44 T CA 2.166 64.218 62.100 -0.081 0.000 1.107 44 T CB -0.372 68.404 68.868 -0.154 0.000 0.898 44 T HN 2.396 nan 8.240 nan 0.000 0.517 45 G N 0.156 108.900 108.800 -0.094 0.000 2.168 45 G HA2 -0.159 3.805 3.960 0.007 0.000 0.197 45 G HA3 -0.159 3.805 3.960 0.007 0.000 0.197 45 G C 1.037 175.903 174.900 -0.057 0.000 0.997 45 G CA 0.128 45.214 45.100 -0.022 0.000 0.658 45 G HN 0.605 nan 8.290 nan 0.000 0.513 46 G N 0.569 109.185 108.800 -0.307 0.000 2.586 46 G HA2 -0.151 3.814 3.960 0.007 0.000 0.218 46 G HA3 -0.151 3.814 3.960 0.007 0.000 0.218 46 G C 1.820 176.681 174.900 -0.065 0.000 1.216 46 G CA 2.563 47.452 45.100 -0.352 0.000 0.786 46 G HN 1.067 nan 8.290 nan 0.000 0.583 47 V N 0.865 120.737 119.914 -0.071 0.000 2.427 47 V HA -0.163 3.961 4.120 0.007 0.000 0.248 47 V C 3.158 179.251 176.094 -0.003 0.000 1.051 47 V CA 2.301 64.584 62.300 -0.029 0.000 1.048 47 V CB -0.972 30.829 31.823 -0.036 0.000 0.666 47 V HN 0.430 nan 8.190 nan 0.000 0.456 48 T N 0.535 115.090 114.554 0.003 0.000 2.720 48 T HA -0.149 4.205 4.350 0.007 0.000 0.268 48 T C 1.943 176.660 174.700 0.029 0.000 1.037 48 T CA 1.288 63.398 62.100 0.016 0.000 1.144 48 T CB -0.253 68.627 68.868 0.020 0.000 0.864 48 T HN 0.144 nan 8.240 nan 0.000 0.444 49 L N 1.214 122.474 121.223 0.062 0.000 1.970 49 L HA -0.101 4.243 4.340 0.007 0.000 0.212 49 L C 2.753 179.639 176.870 0.028 0.000 1.071 49 L CA 1.878 56.756 54.840 0.064 0.000 0.751 49 L CB -1.092 41.043 42.059 0.126 0.000 0.889 49 L HN 0.268 nan 8.230 nan 0.000 0.432 50 E N -0.041 120.178 120.200 0.032 0.000 2.085 50 E HA -0.211 4.143 4.350 0.007 0.000 0.194 50 E C 2.357 178.958 176.600 0.001 0.000 0.994 50 E CA 0.982 57.389 56.400 0.011 0.000 0.801 50 E CB -0.357 29.349 29.700 0.011 0.000 0.743 50 E HN 0.466 nan 8.360 nan 0.000 0.453 51 L N 0.283 121.508 121.223 0.003 0.000 2.056 51 L HA -0.109 4.235 4.340 0.007 0.000 0.207 51 L C 2.528 179.396 176.870 -0.003 0.000 1.078 51 L CA 0.930 55.769 54.840 -0.001 0.000 0.749 51 L CB -0.541 41.519 42.059 0.001 0.000 0.901 51 L HN 0.065 nan 8.230 nan 0.000 0.433 52 A N 0.463 123.281 122.820 -0.003 0.000 1.903 52 A HA -0.228 4.096 4.320 0.007 0.000 0.219 52 A C 2.234 179.813 177.584 -0.007 0.000 1.191 52 A CA 2.058 54.090 52.037 -0.008 0.000 0.638 52 A CB -1.356 17.644 19.000 -0.001 0.000 0.823 52 A HN 0.470 nan 8.150 nan 0.000 0.451 53 G N -1.741 107.057 108.800 -0.004 0.000 2.776 53 G HA2 0.063 4.027 3.960 0.007 0.000 0.209 53 G HA3 0.063 4.027 3.960 0.007 0.000 0.209 53 G C 1.390 176.287 174.900 -0.006 0.000 1.145 53 G CA 0.611 45.708 45.100 -0.005 0.000 0.791 53 G HN 0.613 nan 8.290 nan 0.000 0.530 54 R N -0.932 119.564 120.500 -0.006 0.000 2.517 54 R HA 0.245 4.589 4.340 0.007 0.000 0.265 54 R C 0.218 176.516 176.300 -0.003 0.000 0.921 54 R CA 0.117 56.214 56.100 -0.005 0.000 1.054 54 R CB 0.956 31.253 30.300 -0.006 0.000 1.340 54 R HN 0.301 nan 8.270 nan 0.000 0.551 55 V N -1.992 117.921 119.914 -0.003 0.000 3.103 55 V HA 0.442 4.567 4.120 0.007 0.000 0.318 55 V C 1.019 177.111 176.094 -0.002 0.000 1.114 55 V CA -1.042 61.259 62.300 0.002 0.000 1.020 55 V CB 2.332 34.159 31.823 0.008 0.000 1.085 55 V HN -0.067 nan 8.190 nan 0.000 0.446 56 R N 0.118 120.621 120.500 0.005 0.000 2.064 56 R HA 0.139 4.483 4.340 0.007 0.000 0.228 56 R C 0.903 177.192 176.300 -0.017 0.000 1.144 56 R CA 1.275 57.376 56.100 0.001 0.000 0.932 56 R CB 0.076 30.386 30.300 0.016 0.000 0.833 56 R HN 0.785 nan 8.270 nan 0.000 0.429 57 R N -0.758 119.734 120.500 -0.013 0.000 2.744 57 R HA 0.431 4.775 4.340 0.007 0.000 0.279 57 R C -1.909 174.337 176.300 -0.091 0.000 0.977 57 R CA -0.687 55.360 56.100 -0.088 0.000 0.906 57 R CB 2.351 32.595 30.300 -0.094 0.000 1.197 57 R HN 0.011 nan 8.270 nan 0.000 0.463 58 V N 4.400 124.186 119.914 -0.212 0.000 2.483 58 V HA 0.440 4.564 4.120 0.007 0.000 0.297 58 V C -1.253 174.682 176.094 -0.264 0.000 1.027 58 V CA -0.771 61.454 62.300 -0.126 0.000 0.855 58 V CB 1.554 33.339 31.823 -0.063 0.000 0.995 58 V HN 0.647 nan 8.190 nan 0.000 0.424 59 Y N 2.858 123.161 120.300 0.005 0.000 2.353 59 Y HA 0.699 5.252 4.550 0.006 0.000 0.340 59 Y C 0.567 176.469 175.900 0.004 0.000 0.972 59 Y CA -0.434 57.669 58.100 0.005 0.000 1.157 59 Y CB 1.714 40.176 38.460 0.005 0.000 1.157 59 Y HN 0.723 nan 8.280 nan 0.000 0.495 60 A N 5.767 128.644 122.820 0.095 0.000 2.271 60 A HA 0.787 5.111 4.320 0.007 0.000 0.317 60 A C -0.659 176.965 177.584 0.066 0.000 1.245 60 A CA -0.527 51.547 52.037 0.062 0.000 0.857 60 A CB 0.134 19.150 19.000 0.028 0.000 1.175 60 A HN 0.789 nan 8.150 nan 0.000 0.512 61 I N 1.646 122.249 120.570 0.056 0.000 2.603 61 I HA 0.575 4.749 4.170 0.007 0.000 0.300 61 I C -0.824 175.308 176.117 0.025 0.000 1.017 61 I CA -0.525 60.801 61.300 0.044 0.000 1.098 61 I CB 2.341 40.367 38.000 0.042 0.000 1.279 61 I HN 0.586 nan 8.210 nan 0.000 0.437 62 D N 2.787 123.199 120.400 0.021 0.000 2.746 62 D HA 0.195 4.839 4.640 0.007 0.000 0.211 62 D C 0.236 176.544 176.300 0.012 0.000 1.242 62 D CA -0.542 53.466 54.000 0.013 0.000 0.790 62 D CB 1.785 42.590 40.800 0.009 0.000 1.744 62 D HN 0.440 nan 8.370 nan 0.000 0.520 63 R N 1.030 121.535 120.500 0.009 0.000 2.080 63 R HA -0.116 4.228 4.340 0.007 0.000 0.236 63 R C 0.917 177.222 176.300 0.008 0.000 1.137 63 R CA 0.743 56.848 56.100 0.008 0.000 0.943 63 R CB -0.311 29.992 30.300 0.006 0.000 0.846 63 R HN 0.282 nan 8.270 nan 0.000 0.431 64 N N 1.458 120.161 118.700 0.006 0.000 2.434 64 N HA -0.017 4.727 4.740 0.007 0.000 0.268 64 N C -2.031 173.484 175.510 0.008 0.000 1.256 64 N CA -1.396 51.658 53.050 0.006 0.000 0.914 64 N CB 1.224 39.714 38.487 0.004 0.000 1.088 64 N HN -0.152 nan 8.380 nan 0.000 0.478 65 P HA -0.111 nan 4.420 nan 0.000 0.217 65 P C 0.716 178.023 177.300 0.011 0.000 1.150 65 P CA 1.121 64.228 63.100 0.011 0.000 0.832 65 P CB 0.313 32.019 31.700 0.010 0.000 0.787 66 E N -0.248 119.958 120.200 0.010 0.000 2.153 66 E HA -0.138 4.216 4.350 0.007 0.000 0.194 66 E C 2.005 178.613 176.600 0.013 0.000 0.988 66 E CA 1.404 57.810 56.400 0.011 0.000 0.811 66 E CB -0.915 28.791 29.700 0.009 0.000 0.746 66 E HN 0.226 nan 8.360 nan 0.000 0.466 67 A N 1.128 123.954 122.820 0.010 0.000 1.897 67 A HA -0.105 4.220 4.320 0.007 0.000 0.215 67 A C 2.204 179.797 177.584 0.014 0.000 1.181 67 A CA 0.820 52.861 52.037 0.008 0.000 0.620 67 A CB -0.384 18.617 19.000 0.002 0.000 0.821 67 A HN 0.109 nan 8.150 nan 0.000 0.443 68 I N -0.411 120.168 120.570 0.015 0.000 2.394 68 I HA -0.143 4.031 4.170 0.007 0.000 0.251 68 I C 2.724 178.855 176.117 0.022 0.000 1.136 68 I CA 1.576 62.887 61.300 0.019 0.000 1.425 68 I CB -0.319 37.692 38.000 0.018 0.000 1.079 68 I HN 0.335 nan 8.210 nan 0.000 0.425 69 S N -0.662 115.051 115.700 0.020 0.000 2.355 69 S HA -0.178 4.296 4.470 0.007 0.000 0.222 69 S C 2.142 176.760 174.600 0.030 0.000 1.031 69 S CA 2.181 60.395 58.200 0.022 0.000 0.993 69 S CB -0.362 62.848 63.200 0.018 0.000 0.859 69 S HN 0.491 nan 8.310 nan 0.000 0.453 70 T N 1.191 115.765 114.554 0.033 0.000 2.777 70 T HA -0.054 4.300 4.350 0.007 0.000 0.266 70 T C 1.915 176.655 174.700 0.067 0.000 1.040 70 T CA 1.804 63.933 62.100 0.048 0.000 1.141 70 T CB -0.843 68.050 68.868 0.042 0.000 0.868 70 T HN 0.470 nan 8.240 nan 0.000 0.444 71 T N 1.421 116.008 114.554 0.054 0.000 2.788 71 T HA -0.042 4.313 4.350 0.007 0.000 0.268 71 T C 1.088 175.830 174.700 0.071 0.000 1.044 71 T CA 0.914 63.055 62.100 0.067 0.000 1.139 71 T CB -0.199 68.694 68.868 0.041 0.000 0.867 71 T HN 0.473 nan 8.240 nan 0.000 0.454 75 L N 2.212 123.519 121.223 0.141 0.000 2.017 75 L HA -0.118 4.226 4.340 0.007 0.000 0.208 75 L C 2.330 179.243 176.870 0.073 0.000 1.073 75 L CA 1.697 56.602 54.840 0.109 0.000 0.745 75 L CB -0.296 41.801 42.059 0.063 0.000 0.894 75 L HN 0.178 nan 8.230 nan 0.000 0.432 76 Q N -0.682 119.139 119.800 0.034 0.000 2.050 76 Q HA -0.182 4.162 4.340 0.007 0.000 0.202 76 Q C 2.330 178.296 176.000 -0.058 0.000 0.980 76 Q CA 1.136 56.935 55.803 -0.006 0.000 0.840 76 Q CB -0.115 28.617 28.738 -0.009 0.000 0.898 76 Q HN 0.307 nan 8.270 nan 0.000 0.424 77 R N 0.274 120.706 120.500 -0.114 0.000 2.139 77 R HA -0.110 4.235 4.340 0.007 0.000 0.243 77 R C 1.174 177.182 176.300 -0.487 0.000 1.145 77 R CA 1.289 57.200 56.100 -0.315 0.000 0.976 77 R CB -0.529 29.487 30.300 -0.474 0.000 0.866 77 R HN 0.515 nan 8.270 nan 0.000 0.449 78 H N -0.976 118.059 119.070 -0.057 0.000 2.505 78 H HA 0.211 4.772 4.556 0.008 0.000 0.286 78 H C 0.732 176.036 175.328 -0.039 0.000 1.072 78 H CA 0.351 56.361 56.048 -0.063 0.000 1.141 78 H CB 0.390 30.099 29.762 -0.088 0.000 1.550 78 H HN 0.316 nan 8.280 nan 0.000 0.547 79 G N 1.738 110.547 108.800 0.015 0.000 2.321 79 G HA2 -0.295 3.669 3.960 0.007 0.000 0.287 79 G HA3 -0.295 3.669 3.960 0.007 0.000 0.287 79 G C 0.152 175.065 174.900 0.022 0.000 1.018 79 G CA 0.590 45.695 45.100 0.009 0.000 0.855 79 G HN 0.305 nan 8.290 nan 0.000 0.507 80 L N -2.297 118.949 121.223 0.038 0.000 2.341 80 L HA 0.833 5.177 4.340 0.007 0.000 0.267 80 L C 1.759 178.639 176.870 0.017 0.000 1.022 80 L CA -0.195 54.661 54.840 0.027 0.000 0.844 80 L CB 1.490 43.572 42.059 0.039 0.000 1.436 80 L HN 0.762 nan 8.230 nan 0.000 0.483 81 G N -0.706 108.096 108.800 0.003 0.000 2.238 81 G HA2 -0.248 3.716 3.960 0.007 0.000 0.217 81 G HA3 -0.248 3.716 3.960 0.007 0.000 0.217 81 G C 0.465 175.351 174.900 -0.023 0.000 0.996 81 G CA 0.383 45.478 45.100 -0.007 0.000 0.632 81 G HN 0.691 nan 8.290 nan 0.000 0.503 82 D N 1.148 121.536 120.400 -0.020 0.000 2.117 82 D HA -0.040 4.604 4.640 0.007 0.000 0.197 82 D C 1.942 178.216 176.300 -0.043 0.000 0.987 82 D CA 1.528 55.513 54.000 -0.025 0.000 0.829 82 D CB -0.019 40.770 40.800 -0.018 0.000 0.961 82 D HN 0.595 nan 8.370 nan 0.000 0.460 83 N N 0.342 119.011 118.700 -0.051 0.000 2.376 83 N HA 0.017 4.762 4.740 0.007 0.000 0.249 83 N C -1.058 174.376 175.510 -0.125 0.000 1.140 83 N CA -0.028 52.974 53.050 -0.080 0.000 0.870 83 N CB 0.446 38.897 38.487 -0.061 0.000 1.124 83 N HN -0.057 nan 8.380 nan 0.000 0.505 84 V N 0.678 120.523 119.914 -0.115 0.000 2.443 84 V HA 0.310 4.434 4.120 0.007 0.000 0.293 84 V C -0.224 175.782 176.094 -0.146 0.000 1.021 84 V CA -0.617 61.600 62.300 -0.138 0.000 0.848 84 V CB 1.558 33.341 31.823 -0.068 0.000 0.998 84 V HN 0.126 nan 8.190 nan 0.000 0.424 85 T N 7.001 121.410 114.554 -0.242 0.000 2.794 85 T HA 0.510 4.865 4.350 0.007 0.000 0.304 85 T C 0.274 174.949 174.700 -0.042 0.000 0.973 85 T CA -0.090 61.918 62.100 -0.153 0.000 0.972 85 T CB 0.114 68.837 68.868 -0.243 0.000 0.952 85 T HN 0.318 nan 8.240 nan 0.000 0.509 89 G N 1.981 110.791 108.800 0.016 0.000 2.631 89 G HA2 -0.152 3.812 3.960 0.007 0.000 0.504 89 G HA3 -0.152 3.812 3.960 0.007 0.000 0.504 89 G C -0.735 174.172 174.900 0.012 0.000 1.306 89 G CA -0.258 44.850 45.100 0.013 0.000 0.897 89 G HN 0.617 nan 8.290 nan 0.000 0.520 90 D N 0.652 121.057 120.400 0.009 0.000 2.581 90 D HA 0.438 5.083 4.640 0.007 0.000 0.238 90 D C 1.645 177.949 176.300 0.007 0.000 1.145 90 D CA 1.541 55.545 54.000 0.007 0.000 0.866 90 D CB 0.820 41.623 40.800 0.005 0.000 1.151 90 D HN 1.193 nan 8.370 nan 0.000 0.500 91 A N 5.624 128.448 122.820 0.006 0.000 1.903 91 A HA -0.150 4.175 4.320 0.007 0.000 0.219 91 A C -0.428 177.156 177.584 0.001 0.000 1.191 91 A CA 1.300 53.340 52.037 0.005 0.000 0.638 91 A CB -1.337 17.666 19.000 0.005 0.000 0.823 91 A HN 0.610 nan 8.150 nan 0.000 0.451 92 P HA -0.109 nan 4.420 nan 0.000 0.216 92 P C 1.187 178.483 177.300 -0.006 0.000 1.153 92 P CA 1.393 64.492 63.100 -0.003 0.000 0.848 92 P CB -0.058 31.641 31.700 -0.001 0.000 0.787 93 E N -0.284 119.914 120.200 -0.003 0.000 2.051 93 E HA -0.144 4.210 4.350 0.007 0.000 0.192 93 E C 2.111 178.707 176.600 -0.006 0.000 0.991 93 E CA 1.241 57.639 56.400 -0.003 0.000 0.799 93 E CB -0.618 29.083 29.700 0.001 0.000 0.748 93 E HN 0.132 nan 8.360 nan 0.000 0.449 94 A N 1.390 124.209 122.820 -0.002 0.000 1.877 94 A HA -0.164 4.161 4.320 0.007 0.000 0.216 94 A C 2.217 179.788 177.584 -0.023 0.000 1.186 94 A CA 1.052 53.089 52.037 -0.001 0.000 0.620 94 A CB -0.735 18.273 19.000 0.014 0.000 0.822 94 A HN 0.145 nan 8.150 nan 0.000 0.443 95 L N -0.650 120.557 121.223 -0.026 0.000 2.127 95 L HA -0.278 4.066 4.340 0.007 0.000 0.211 95 L C 2.496 179.328 176.870 -0.063 0.000 1.089 95 L CA 1.223 56.035 54.840 -0.048 0.000 0.757 95 L CB -0.488 41.553 42.059 -0.030 0.000 0.899 95 L HN 0.525 nan 8.230 nan 0.000 0.434 96 C N -0.494 118.780 119.300 -0.044 0.000 2.448 96 C HA -0.094 4.371 4.460 0.007 0.000 0.280 96 C C 2.334 177.290 174.990 -0.057 0.000 1.398 96 C CA 0.361 59.353 59.018 -0.043 0.000 1.774 96 C CB -0.802 26.922 27.740 -0.026 0.000 1.888 96 C HN 0.419 nan 8.230 nan 0.000 0.519 97 K N 0.349 120.713 120.400 -0.060 0.000 2.487 97 K HA 0.224 4.548 4.320 0.007 0.000 0.192 97 K C 0.278 176.805 176.600 -0.122 0.000 1.027 97 K CA 0.446 56.697 56.287 -0.060 0.000 1.054 97 K CB 0.126 32.610 32.500 -0.027 0.000 0.824 97 K HN 0.516 nan 8.250 nan 0.000 0.510 98 I N 1.488 121.939 120.570 -0.199 0.000 2.577 98 I HA 0.217 4.392 4.170 0.007 0.000 0.305 98 I C -2.205 173.728 176.117 -0.307 0.000 0.986 98 I CA -2.801 58.252 61.300 -0.412 0.000 1.189 98 I CB 1.476 39.183 38.000 -0.489 0.000 1.355 98 I HN -0.212 nan 8.210 nan 0.000 0.476 99 P HA 0.121 nan 4.420 nan 0.000 0.277 99 P C -1.232 175.992 177.300 -0.128 0.000 1.276 99 P CA -0.440 62.565 63.100 -0.159 0.000 0.788 99 P CB 0.423 32.072 31.700 -0.084 0.000 1.114 100 D N -0.466 119.901 120.400 -0.056 0.000 2.382 100 D HA 0.211 4.855 4.640 0.007 0.000 0.240 100 D C 0.124 176.416 176.300 -0.014 0.000 1.146 100 D CA 0.435 54.416 54.000 -0.031 0.000 0.897 100 D CB -0.001 40.795 40.800 -0.007 0.000 1.197 100 D HN 0.157 nan 8.370 nan 0.000 0.432 101 I N -1.562 119.007 120.570 -0.001 0.000 2.693 101 I HA 0.387 4.561 4.170 0.007 0.000 0.303 101 I C 0.527 176.664 176.117 0.033 0.000 1.025 101 I CA -0.772 60.541 61.300 0.023 0.000 1.086 101 I CB 1.983 39.994 38.000 0.019 0.000 1.268 101 I HN 0.091 nan 8.210 nan 0.000 0.440 102 D N 2.816 123.240 120.400 0.040 0.000 2.323 102 D HA 0.321 4.965 4.640 0.007 0.000 0.218 102 D C 0.303 176.621 176.300 0.030 0.000 0.973 102 D CA 1.259 55.281 54.000 0.037 0.000 0.890 102 D CB 1.070 41.891 40.800 0.035 0.000 1.011 102 D HN 0.371 nan 8.370 nan 0.000 0.499 103 I N 0.724 121.311 120.570 0.029 0.000 2.498 103 I HA 0.441 4.615 4.170 0.007 0.000 0.290 103 I C -0.933 175.193 176.117 0.015 0.000 1.032 103 I CA -0.821 60.489 61.300 0.016 0.000 1.073 103 I CB 2.433 40.441 38.000 0.015 0.000 1.251 103 I HN -0.212 nan 8.210 nan 0.000 0.426 104 A N 5.969 128.787 122.820 -0.004 0.000 2.357 104 A HA 0.756 5.080 4.320 0.007 0.000 0.295 104 A C -1.117 176.456 177.584 -0.018 0.000 1.121 104 A CA -0.489 51.544 52.037 -0.007 0.000 0.742 104 A CB 1.404 20.393 19.000 -0.020 0.000 1.181 104 A HN 0.408 nan 8.150 nan 0.000 0.454 105 V N 3.661 123.570 119.914 -0.009 0.000 2.334 105 V HA 0.349 4.473 4.120 0.007 0.000 0.281 105 V C -0.370 175.716 176.094 -0.014 0.000 1.016 105 V CA -0.412 61.879 62.300 -0.015 0.000 0.832 105 V CB 1.457 33.271 31.823 -0.014 0.000 0.999 105 V HN 0.631 nan 8.190 nan 0.000 0.439 106 V N 5.081 124.984 119.914 -0.020 0.000 2.311 106 V HA 0.510 4.635 4.120 0.007 0.000 0.275 106 V C 1.007 177.091 176.094 -0.016 0.000 1.022 106 V CA 0.371 62.661 62.300 -0.017 0.000 0.830 106 V CB 0.824 32.633 31.823 -0.023 0.000 1.012 106 V HN 0.888 nan 8.190 nan 0.000 0.452 107 G N 3.601 112.391 108.800 -0.015 0.000 2.641 107 G HA2 0.155 4.120 3.960 0.007 0.000 0.211 107 G HA3 0.155 4.120 3.960 0.007 0.000 0.211 107 G C 1.045 175.937 174.900 -0.013 0.000 1.190 107 G CA 0.385 45.475 45.100 -0.018 0.000 0.842 107 G HN 0.878 nan 8.290 nan 0.000 0.585 108 G N 1.427 110.220 108.800 -0.012 0.000 2.298 108 G HA2 0.268 4.233 3.960 0.007 0.000 0.284 108 G HA3 0.268 4.233 3.960 0.007 0.000 0.284 108 G C 1.379 176.277 174.900 -0.004 0.000 1.013 108 G CA 0.807 45.902 45.100 -0.008 0.000 1.365 108 G HN 0.607 nan 8.290 nan 0.000 0.415 109 S N 2.841 118.539 115.700 -0.003 0.000 2.368 109 S HA -0.114 4.361 4.470 0.007 0.000 0.226 109 S C 2.353 176.955 174.600 0.002 0.000 1.044 109 S CA 1.099 59.300 58.200 0.001 0.000 1.062 109 S CB -0.883 62.320 63.200 0.005 0.000 0.931 109 S HN 2.024 nan 8.310 nan 0.000 0.440 110 G N 1.565 110.366 108.800 0.002 0.000 2.402 110 G HA2 0.022 3.986 3.960 0.007 0.000 0.300 110 G HA3 0.022 3.986 3.960 0.007 0.000 0.300 110 G C 1.311 176.214 174.900 0.005 0.000 0.987 110 G CA 0.971 46.073 45.100 0.003 0.000 0.881 110 G HN 1.727 nan 8.290 nan 0.000 0.512 111 G N 0.407 109.211 108.800 0.008 0.000 4.861 111 G HA2 -0.433 3.531 3.960 0.007 0.000 0.226 111 G HA3 -0.433 3.531 3.960 0.007 0.000 0.226 111 G C 1.089 175.995 174.900 0.010 0.000 1.350 111 G CA 1.164 46.270 45.100 0.010 0.000 1.018 111 G HN 1.864 nan 8.290 nan 0.000 0.712 112 E N 2.335 122.539 120.200 0.007 0.000 2.413 112 E HA 0.150 4.504 4.350 0.007 0.000 0.204 112 E C 2.016 178.618 176.600 0.004 0.000 1.275 112 E CA 0.742 57.146 56.400 0.006 0.000 1.090 112 E CB -0.077 29.626 29.700 0.005 0.000 1.145 112 E HN 0.629 nan 8.360 nan 0.000 0.472 113 L N 1.067 122.292 121.223 0.004 0.000 2.012 113 L HA -0.285 4.059 4.340 0.007 0.000 0.210 113 L C 2.592 179.460 176.870 -0.003 0.000 1.073 113 L CA 2.230 57.069 54.840 -0.001 0.000 0.748 113 L CB -0.657 41.401 42.059 -0.002 0.000 0.891 113 L HN 0.292 nan 8.230 nan 0.000 0.431 114 Q N -0.523 119.277 119.800 0.000 0.000 2.135 114 Q HA -0.299 4.045 4.340 0.007 0.000 0.204 114 Q C 2.178 178.181 176.000 0.005 0.000 0.981 114 Q CA 2.210 58.013 55.803 0.000 0.000 0.856 114 Q CB -0.195 28.545 28.738 0.003 0.000 0.902 114 Q HN 0.785 nan 8.270 nan 0.000 0.425 115 E N 0.113 120.316 120.200 0.005 0.000 2.047 115 E HA -0.165 4.189 4.350 0.007 0.000 0.191 115 E C 2.113 178.716 176.600 0.006 0.000 0.987 115 E CA 1.044 57.447 56.400 0.006 0.000 0.799 115 E CB -0.148 29.555 29.700 0.005 0.000 0.752 115 E HN 0.467 nan 8.360 nan 0.000 0.449 116 I N 1.097 121.669 120.570 0.002 0.000 2.208 116 I HA -0.311 3.863 4.170 0.007 0.000 0.245 116 I C 2.431 178.549 176.117 0.002 0.000 1.097 116 I CA 0.971 62.271 61.300 0.000 0.000 1.363 116 I CB -0.225 37.773 38.000 -0.003 0.000 1.051 116 I HN 0.248 nan 8.210 nan 0.000 0.413 117 L N -0.040 121.185 121.223 0.002 0.000 2.046 117 L HA -0.200 4.144 4.340 0.007 0.000 0.208 117 L C 2.788 179.683 176.870 0.042 0.000 1.077 117 L CA 1.328 56.173 54.840 0.009 0.000 0.747 117 L CB -0.632 41.427 42.059 -0.000 0.000 0.896 117 L HN 0.210 nan 8.230 nan 0.000 0.432 118 R N 0.134 120.656 120.500 0.036 0.000 2.073 118 R HA -0.131 4.214 4.340 0.007 0.000 0.234 118 R C 2.295 178.617 176.300 0.036 0.000 1.134 118 R CA 1.380 57.505 56.100 0.042 0.000 0.952 118 R CB -0.340 29.974 30.300 0.023 0.000 0.850 118 R HN 0.339 nan 8.270 nan 0.000 0.433 119 I N 0.778 121.360 120.570 0.021 0.000 2.127 119 I HA -0.322 3.852 4.170 0.007 0.000 0.241 119 I C 2.383 178.511 176.117 0.018 0.000 1.075 119 I CA 1.515 62.822 61.300 0.011 0.000 1.334 119 I CB -0.358 37.642 38.000 0.000 0.000 1.040 119 I HN 0.169 nan 8.210 nan 0.000 0.405 120 I N 0.698 121.282 120.570 0.023 0.000 2.208 120 I HA -0.344 3.830 4.170 0.007 0.000 0.245 120 I C 2.696 178.859 176.117 0.076 0.000 1.097 120 I CA 1.445 62.763 61.300 0.029 0.000 1.363 120 I CB -0.522 37.484 38.000 0.009 0.000 1.051 120 I HN 0.264 nan 8.210 nan 0.000 0.413 121 K N 0.995 121.472 120.400 0.129 0.000 2.074 121 K HA -0.250 4.074 4.320 0.007 0.000 0.209 121 K C 1.484 178.149 176.600 0.108 0.000 1.048 121 K CA 2.071 58.490 56.287 0.219 0.000 0.926 121 K CB -0.108 32.532 32.500 0.232 0.000 0.713 121 K HN 0.294 nan 8.250 nan 0.000 0.444 122 D N 0.547 120.982 120.400 0.057 0.000 2.269 122 D HA -0.086 4.558 4.640 0.007 0.000 0.208 122 D C 0.981 177.293 176.300 0.020 0.000 0.963 122 D CA 1.068 55.083 54.000 0.025 0.000 0.864 122 D CB 0.150 40.956 40.800 0.011 0.000 0.936 122 D HN 0.354 nan 8.370 nan 0.000 0.505 123 K N -0.020 120.394 120.400 0.023 0.000 2.372 123 K HA 0.136 4.460 4.320 0.007 0.000 0.200 123 K C 0.182 176.795 176.600 0.022 0.000 1.022 123 K CA -0.441 55.850 56.287 0.007 0.000 1.125 123 K CB 0.897 33.386 32.500 -0.017 0.000 0.855 123 K HN -0.025 nan 8.250 nan 0.000 0.524 124 L N 2.739 123.994 121.223 0.054 0.000 2.325 124 L HA 0.112 4.457 4.340 0.007 0.000 0.284 124 L C -0.154 176.752 176.870 0.060 0.000 1.089 124 L CA 0.080 54.964 54.840 0.073 0.000 0.836 124 L CB 0.254 42.400 42.059 0.145 0.000 1.184 124 L HN -0.065 nan 8.230 nan 0.000 0.444 125 K N 5.542 125.969 120.400 0.045 0.000 2.336 125 K HA 0.132 4.457 4.320 0.007 0.000 0.262 125 K C -2.168 174.460 176.600 0.047 0.000 0.992 125 K CA -1.271 55.038 56.287 0.037 0.000 0.927 125 K CB -0.080 32.438 32.500 0.031 0.000 0.956 125 K HN 0.439 nan 8.250 nan 0.000 0.495 126 P HA -0.061 nan 4.420 nan 0.000 0.267 126 P C 0.265 177.593 177.300 0.046 0.000 1.200 126 P CA 0.742 63.864 63.100 0.037 0.000 0.772 126 P CB 0.472 32.185 31.700 0.022 0.000 0.855 127 G N 1.446 110.281 108.800 0.058 0.000 2.168 127 G HA2 -0.176 3.788 3.960 0.007 0.000 0.257 127 G HA3 -0.176 3.788 3.960 0.007 0.000 0.257 127 G C 0.641 175.581 174.900 0.066 0.000 0.997 127 G CA -0.111 45.025 45.100 0.060 0.000 0.708 127 G HN 0.892 nan 8.290 nan 0.000 0.520 128 G N -0.809 108.040 108.800 0.082 0.000 2.539 128 G HA2 0.607 4.571 3.960 0.007 0.000 0.258 128 G HA3 0.607 4.571 3.960 0.007 0.000 0.258 128 G C 0.002 174.942 174.900 0.066 0.000 1.202 128 G CA -0.603 44.539 45.100 0.070 0.000 0.851 128 G HN 0.547 nan 8.290 nan 0.000 0.556 129 R N -0.353 120.163 120.500 0.027 0.000 2.599 129 R HA 0.544 4.888 4.340 0.007 0.000 0.295 129 R C -0.492 175.780 176.300 -0.047 0.000 0.963 129 R CA -0.493 55.606 56.100 -0.002 0.000 0.883 129 R CB 2.222 32.527 30.300 0.009 0.000 1.171 129 R HN 0.378 nan 8.270 nan 0.000 0.450 130 I N 4.031 124.533 120.570 -0.115 0.000 2.474 130 I HA 0.484 4.658 4.170 0.007 0.000 0.294 130 I C -0.537 175.535 176.117 -0.074 0.000 1.005 130 I CA -0.818 60.397 61.300 -0.142 0.000 1.113 130 I CB 1.736 39.554 38.000 -0.303 0.000 1.289 130 I HN 0.451 nan 8.210 nan 0.000 0.436 131 I N 6.313 126.858 120.570 -0.041 0.000 2.500 131 I HA 0.337 4.511 4.170 0.007 0.000 0.286 131 I C -0.831 175.279 176.117 -0.013 0.000 1.063 131 I CA -0.693 60.608 61.300 0.003 0.000 1.062 131 I CB 2.142 40.136 38.000 -0.010 0.000 1.223 131 I HN 0.136 nan 8.210 nan 0.000 0.435 132 V N 4.350 124.261 119.914 -0.004 0.000 2.417 132 V HA 0.390 4.515 4.120 0.007 0.000 0.291 132 V C 0.187 176.282 176.094 0.002 0.000 1.024 132 V CA -0.478 61.814 62.300 -0.014 0.000 0.861 132 V CB 1.701 33.508 31.823 -0.028 0.000 0.985 132 V HN 0.691 nan 8.190 nan 0.000 0.436 133 T N 4.741 119.293 114.554 -0.005 0.000 2.727 133 T HA 0.596 4.950 4.350 0.007 0.000 0.298 133 T C 0.190 174.889 174.700 -0.001 0.000 0.942 133 T CA -0.134 61.964 62.100 -0.003 0.000 0.997 133 T CB 1.027 69.886 68.868 -0.015 0.000 0.917 133 T HN 0.890 nan 8.240 nan 0.000 0.487 134 A N 4.056 126.880 122.820 0.006 0.000 2.271 134 A HA 0.624 4.948 4.320 0.007 0.000 0.317 134 A C 0.711 178.300 177.584 0.009 0.000 1.245 134 A CA -0.610 51.433 52.037 0.009 0.000 0.857 134 A CB 0.210 19.220 19.000 0.017 0.000 1.175 134 A HN 0.722 nan 8.150 nan 0.000 0.512 135 I N 1.956 122.530 120.570 0.006 0.000 2.927 135 I HA 0.114 4.288 4.170 0.007 0.000 0.268 135 I C 0.707 176.830 176.117 0.010 0.000 1.153 135 I CA 0.955 62.258 61.300 0.004 0.000 1.459 135 I CB -0.702 37.297 38.000 -0.002 0.000 1.149 135 I HN 0.521 nan 8.210 nan 0.000 0.443 136 L N 1.032 122.263 121.223 0.014 0.000 2.350 136 L HA 0.143 4.487 4.340 0.007 0.000 0.275 136 L C 1.417 178.305 176.870 0.029 0.000 1.099 136 L CA -0.386 54.465 54.840 0.019 0.000 0.808 136 L CB 1.429 43.499 42.059 0.019 0.000 1.149 136 L HN 0.046 nan 8.230 nan 0.000 0.442 137 L N 2.056 123.295 121.223 0.028 0.000 2.127 137 L HA -0.180 4.164 4.340 0.007 0.000 0.211 137 L C 2.011 178.920 176.870 0.066 0.000 1.089 137 L CA 1.904 56.767 54.840 0.037 0.000 0.757 137 L CB -0.352 41.719 42.059 0.019 0.000 0.899 137 L HN 0.636 nan 8.230 nan 0.000 0.434 138 E N -0.667 119.570 120.200 0.062 0.000 2.072 138 E HA -0.115 4.239 4.350 0.007 0.000 0.190 138 E C 2.088 178.760 176.600 0.120 0.000 0.982 138 E CA 1.669 58.127 56.400 0.097 0.000 0.803 138 E CB -0.601 29.139 29.700 0.066 0.000 0.755 138 E HN 0.491 nan 8.360 nan 0.000 0.453 139 T N 0.998 115.594 114.554 0.071 0.000 2.788 139 T HA -0.138 4.216 4.350 0.007 0.000 0.268 139 T C 1.591 176.320 174.700 0.049 0.000 1.044 139 T CA 1.336 63.465 62.100 0.049 0.000 1.139 139 T CB -0.154 68.730 68.868 0.027 0.000 0.867 139 T HN 0.097 nan 8.240 nan 0.000 0.454 140 K N 0.355 120.794 120.400 0.066 0.000 2.020 140 K HA -0.104 4.220 4.320 0.007 0.000 0.212 140 K C 1.957 178.607 176.600 0.083 0.000 1.050 140 K CA 1.547 57.872 56.287 0.063 0.000 0.929 140 K CB -0.384 32.160 32.500 0.074 0.000 0.714 140 K HN 0.247 nan 8.250 nan 0.000 0.443 141 F N 2.217 122.163 119.950 -0.006 0.000 2.060 141 F HA -0.210 4.319 4.527 0.003 0.000 0.295 141 F C 2.487 178.284 175.800 -0.005 0.000 1.120 141 F CA 1.893 59.889 58.000 -0.006 0.000 1.205 141 F CB -0.470 38.528 39.000 -0.004 0.000 0.986 141 F HN 0.006 nan 8.300 nan 0.000 0.470 142 E N 1.393 121.589 120.200 -0.007 0.000 2.086 142 E HA -0.141 4.213 4.350 0.007 0.000 0.200 142 E C 1.109 177.616 176.600 -0.154 0.000 1.012 142 E CA 1.134 57.476 56.400 -0.096 0.000 0.812 142 E CB -0.789 28.932 29.700 0.035 0.000 0.743 142 E HN 0.444 nan 8.360 nan 0.000 0.453 146 C N 2.139 121.360 119.300 -0.131 0.000 2.388 146 C HA -0.132 4.333 4.460 0.007 0.000 0.277 146 C C 2.552 177.551 174.990 0.015 0.000 1.210 146 C CA 1.310 60.300 59.018 -0.046 0.000 1.743 146 C CB -1.253 26.468 27.740 -0.031 0.000 2.047 146 C HN 0.462 nan 8.230 nan 0.000 0.458 147 L N 0.180 121.405 121.223 0.004 0.000 2.081 147 L HA -0.228 4.116 4.340 0.007 0.000 0.212 147 L C 2.824 179.803 176.870 0.181 0.000 1.080 147 L CA 1.800 56.699 54.840 0.097 0.000 0.754 147 L CB -0.763 41.255 42.059 -0.068 0.000 0.893 147 L HN 0.422 nan 8.230 nan 0.000 0.433 148 R N 0.130 120.657 120.500 0.044 0.000 2.090 148 R HA -0.146 4.199 4.340 0.007 0.000 0.228 148 R C 1.734 178.044 176.300 0.017 0.000 1.110 148 R CA 1.586 57.701 56.100 0.026 0.000 0.973 148 R CB -0.008 30.271 30.300 -0.033 0.000 0.869 148 R HN 0.287 nan 8.270 nan 0.000 0.440 149 D N 0.416 120.819 120.400 0.005 0.000 2.219 149 D HA -0.094 4.550 4.640 0.007 0.000 0.205 149 D C 1.214 177.511 176.300 -0.004 0.000 0.970 149 D CA 0.900 54.896 54.000 -0.007 0.000 0.851 149 D CB 0.106 40.898 40.800 -0.013 0.000 0.943 149 D HN 0.290 nan 8.370 nan 0.000 0.488 150 L N -0.553 120.693 121.223 0.039 0.000 2.653 150 L HA 0.267 4.612 4.340 0.007 0.000 0.232 150 L C 1.253 177.995 176.870 -0.213 0.000 1.169 150 L CA 0.028 54.863 54.840 -0.009 0.000 0.951 150 L CB -0.207 41.955 42.059 0.171 0.000 1.181 150 L HN 0.066 nan 8.230 nan 0.000 0.460 151 G N -0.188 108.533 108.800 -0.131 0.000 2.160 151 G HA2 -0.308 3.656 3.960 0.007 0.000 0.251 151 G HA3 -0.308 3.656 3.960 0.007 0.000 0.251 151 G C 0.069 174.830 174.900 -0.232 0.000 1.008 151 G CA -0.176 44.809 45.100 -0.192 0.000 0.724 151 G HN 0.249 nan 8.290 nan 0.000 0.514 152 F N 0.495 120.423 119.950 -0.035 0.000 2.378 152 F HA 0.444 4.976 4.527 0.009 0.000 0.325 152 F C 0.753 176.525 175.800 -0.047 0.000 1.097 152 F CA -0.707 57.272 58.000 -0.035 0.000 1.079 152 F CB 0.918 39.896 39.000 -0.036 0.000 1.240 152 F HN -0.076 nan 8.300 nan 0.000 0.519 153 D N 1.868 122.380 120.400 0.186 0.000 2.347 153 D HA 0.269 4.913 4.640 0.007 0.000 0.235 153 D C -0.711 175.593 176.300 0.007 0.000 1.149 153 D CA 0.071 54.107 54.000 0.060 0.000 0.850 153 D CB 1.698 42.522 40.800 0.040 0.000 1.061 153 D HN 0.049 nan 8.370 nan 0.000 0.487 154 V N 3.843 123.728 119.914 -0.049 0.000 2.481 154 V HA 0.303 4.427 4.120 0.007 0.000 0.286 154 V C 0.471 176.416 176.094 -0.249 0.000 1.042 154 V CA -0.704 61.508 62.300 -0.147 0.000 0.928 154 V CB 1.525 33.281 31.823 -0.113 0.000 0.986 154 V HN 0.439 nan 8.190 nan 0.000 0.462 155 N N 3.352 121.759 118.700 -0.489 0.000 2.265 155 N HA 0.683 5.428 4.740 0.007 0.000 0.300 155 N C -1.191 173.957 175.510 -0.604 0.000 1.148 155 N CA -0.469 52.198 53.050 -0.639 0.000 0.772 155 N CB 3.247 41.049 38.487 -1.140 0.000 1.434 155 N HN 0.688 nan 8.380 nan 0.000 0.481 156 I N -0.159 120.240 120.570 -0.285 0.000 2.722 156 I HA 0.391 4.566 4.170 0.007 0.000 0.295 156 I C -1.271 174.888 176.117 0.070 0.000 1.161 156 I CA -0.246 61.011 61.300 -0.071 0.000 1.032 156 I CB 2.148 40.121 38.000 -0.046 0.000 1.244 156 I HN 0.329 nan 8.210 nan 0.000 0.421 157 T N 5.620 120.269 114.554 0.157 0.000 2.881 157 T HA 0.335 4.689 4.350 0.007 0.000 0.291 157 T C -0.935 173.814 174.700 0.081 0.000 0.990 157 T CA -0.502 61.679 62.100 0.135 0.000 0.976 157 T CB 1.426 70.400 68.868 0.176 0.000 0.970 157 T HN 0.462 nan 8.240 nan 0.000 0.438 158 E N 3.081 123.312 120.200 0.053 0.000 2.174 158 E HA 0.370 4.724 4.350 0.007 0.000 0.282 158 E C -0.752 175.865 176.600 0.028 0.000 0.992 158 E CA -0.416 56.006 56.400 0.036 0.000 0.803 158 E CB 1.419 31.137 29.700 0.029 0.000 1.090 158 E HN 0.516 nan 8.360 nan 0.000 0.396 159 L N 3.949 125.184 121.223 0.020 0.000 2.287 159 L HA 0.351 4.695 4.340 0.007 0.000 0.287 159 L C 0.103 176.978 176.870 0.009 0.000 1.022 159 L CA -0.453 54.395 54.840 0.013 0.000 0.814 159 L CB 1.027 43.090 42.059 0.006 0.000 1.217 159 L HN 0.246 nan 8.230 nan 0.000 0.420 160 N N 5.429 124.134 118.700 0.008 0.000 2.564 160 N HA 0.445 5.190 4.740 0.007 0.000 0.248 160 N C -0.877 174.636 175.510 0.005 0.000 0.986 160 N CA -0.346 52.708 53.050 0.006 0.000 0.921 160 N CB 1.916 40.407 38.487 0.007 0.000 1.136 160 N HN 0.385 nan 8.380 nan 0.000 0.509 161 I N 1.377 121.949 120.570 0.003 0.000 2.498 161 I HA 0.578 4.752 4.170 0.007 0.000 0.301 161 I C 0.214 176.333 176.117 0.003 0.000 0.984 161 I CA -0.661 60.641 61.300 0.003 0.000 1.204 161 I CB 1.720 39.721 38.000 0.001 0.000 1.362 161 I HN 0.315 nan 8.210 nan 0.000 0.471 162 A N 5.859 128.681 122.820 0.004 0.000 2.398 162 A HA 0.809 5.133 4.320 0.007 0.000 0.301 162 A C -0.714 176.873 177.584 0.005 0.000 1.041 162 A CA -0.758 51.282 52.037 0.004 0.000 0.711 162 A CB 1.229 20.232 19.000 0.004 0.000 1.240 162 A HN 0.719 nan 8.150 nan 0.000 0.420 163 R N 1.067 121.571 120.500 0.006 0.000 2.711 163 R HA 0.635 4.979 4.340 0.007 0.000 0.284 163 R C 0.279 176.583 176.300 0.006 0.000 0.968 163 R CA -0.650 55.453 56.100 0.006 0.000 0.924 163 R CB 2.206 32.511 30.300 0.008 0.000 1.162 163 R HN 0.815 nan 8.270 nan 0.000 0.465 164 G N 1.087 109.890 108.800 0.006 0.000 2.395 164 G HA2 0.283 4.247 3.960 0.007 0.000 0.283 164 G HA3 0.283 4.247 3.960 0.007 0.000 0.283 164 G C -0.686 174.217 174.900 0.006 0.000 1.178 164 G CA -0.470 44.633 45.100 0.005 0.000 0.837 164 G HN 0.418 nan 8.290 nan 0.000 0.518 165 R N 1.641 122.145 120.500 0.006 0.000 2.393 165 R HA 0.555 4.900 4.340 0.007 0.000 0.315 165 R C -0.093 176.210 176.300 0.005 0.000 0.952 165 R CA -0.682 55.422 56.100 0.006 0.000 0.842 165 R CB 1.210 31.514 30.300 0.006 0.000 1.163 165 R HN 0.580 nan 8.270 nan 0.000 0.450 166 A N 6.234 129.057 122.820 0.005 0.000 2.404 166 A HA 0.372 4.696 4.320 0.007 0.000 0.273 166 A C -0.358 177.229 177.584 0.004 0.000 1.144 166 A CA -0.238 51.802 52.037 0.004 0.000 0.806 166 A CB 0.228 19.230 19.000 0.004 0.000 1.080 166 A HN 0.716 nan 8.150 nan 0.000 0.509 167 L N 1.257 122.482 121.223 0.004 0.000 2.260 167 L HA 0.392 4.736 4.340 0.007 0.000 0.265 167 L C 0.497 177.369 176.870 0.003 0.000 1.015 167 L CA -1.071 53.771 54.840 0.003 0.000 0.826 167 L CB 0.949 43.010 42.059 0.003 0.000 1.373 167 L HN 0.638 nan 8.230 nan 0.000 0.450 168 D N 0.236 120.637 120.400 0.003 0.000 2.097 168 D HA -0.125 4.519 4.640 0.007 0.000 0.197 168 D C 1.931 178.233 176.300 0.002 0.000 0.984 168 D CA 1.381 55.382 54.000 0.002 0.000 0.826 168 D CB 0.012 40.813 40.800 0.002 0.000 0.973 168 D HN 0.472 nan 8.370 nan 0.000 0.460 169 R N 0.681 121.182 120.500 0.002 0.000 2.193 169 R HA 0.124 4.469 4.340 0.007 0.000 0.229 169 R C 1.125 177.426 176.300 0.002 0.000 1.110 169 R CA 1.085 57.186 56.100 0.002 0.000 0.988 169 R CB -0.167 30.134 30.300 0.002 0.000 0.871 169 R HN 0.169 nan 8.270 nan 0.000 0.458 170 G N -0.825 107.976 108.800 0.002 0.000 2.357 170 G HA2 -0.011 3.954 3.960 0.007 0.000 0.289 170 G HA3 -0.011 3.954 3.960 0.007 0.000 0.289 170 G C -0.944 173.958 174.900 0.003 0.000 1.302 170 G CA -0.495 44.607 45.100 0.002 0.000 0.936 170 G HN 0.043 nan 8.290 nan 0.000 0.513 175 S N 4.765 120.468 115.700 0.004 0.000 2.565 175 S HA 0.603 5.078 4.470 0.007 0.000 0.274 175 S C 0.061 174.662 174.600 0.003 0.000 1.309 175 S CA -0.692 57.510 58.200 0.003 0.000 1.043 175 S CB 0.808 64.010 63.200 0.003 0.000 0.939 175 S HN 0.545 nan 8.310 nan 0.000 0.504 176 R N 2.182 122.683 120.500 0.002 0.000 2.573 176 R HA 0.387 4.732 4.340 0.007 0.000 0.272 176 R C -0.101 176.199 176.300 -0.000 0.000 1.009 176 R CA -0.838 55.262 56.100 -0.000 0.000 1.059 176 R CB 0.231 30.530 30.300 -0.002 0.000 1.112 176 R HN 0.555 nan 8.270 nan 0.000 0.517 177 N N 1.864 120.563 118.700 -0.002 0.000 2.453 177 N HA 0.169 4.914 4.740 0.007 0.000 0.253 177 N C -2.253 173.257 175.510 0.000 0.000 1.252 177 N CA -1.206 51.843 53.050 -0.000 0.000 0.917 177 N CB -0.218 38.268 38.487 -0.001 0.000 1.117 177 N HN 0.163 nan 8.380 nan 0.000 0.442 178 P HA 0.070 nan 4.420 nan 0.000 0.266 178 P C -0.747 176.556 177.300 0.006 0.000 1.195 178 P CA 0.070 63.174 63.100 0.006 0.000 0.768 178 P CB 0.612 32.318 31.700 0.009 0.000 0.838 179 V N 2.232 122.150 119.914 0.007 0.000 2.638 179 V HA 0.676 4.800 4.120 0.007 0.000 0.306 179 V C -0.081 176.022 176.094 0.015 0.000 1.052 179 V CA -0.807 61.497 62.300 0.006 0.000 0.885 179 V CB 1.832 33.654 31.823 -0.002 0.000 0.999 179 V HN 0.644 nan 8.190 nan 0.000 0.424 180 A N 5.448 128.281 122.820 0.021 0.000 2.324 180 A HA 0.925 5.250 4.320 0.007 0.000 0.330 180 A C -0.902 176.707 177.584 0.041 0.000 1.165 180 A CA -0.569 51.489 52.037 0.034 0.000 0.813 180 A CB 0.981 20.002 19.000 0.034 0.000 1.197 180 A HN 0.810 nan 8.150 nan 0.000 0.484 181 L N 3.168 124.435 121.223 0.073 0.000 2.318 181 L HA 0.383 4.727 4.340 0.007 0.000 0.277 181 L C -1.236 175.748 176.870 0.190 0.000 1.008 181 L CA -0.463 54.440 54.840 0.105 0.000 0.846 181 L CB 1.128 43.241 42.059 0.090 0.000 1.220 181 L HN 0.554 nan 8.230 nan 0.000 0.423 182 I N 4.437 125.073 120.570 0.109 0.000 2.325 182 I HA 0.280 4.454 4.170 0.007 0.000 0.291 182 I C -0.299 175.878 176.117 0.100 0.000 1.019 182 I CA -0.145 61.181 61.300 0.043 0.000 1.302 182 I CB 0.518 38.498 38.000 -0.033 0.000 1.401 182 I HN 0.322 nan 8.210 nan 0.000 0.485 183 Y N 2.460 122.718 120.300 -0.070 0.000 2.524 183 Y HA 0.789 5.340 4.550 0.001 0.000 0.347 183 Y C -0.086 175.755 175.900 -0.098 0.000 1.005 183 Y CA -1.384 56.662 58.100 -0.091 0.000 1.025 183 Y CB 0.856 39.277 38.460 -0.064 0.000 1.275 183 Y HN 0.550 nan 8.280 nan 0.000 0.460 184 T N -0.021 114.506 114.554 -0.044 0.000 2.889 184 T HA 0.586 4.940 4.350 0.007 0.000 0.291 184 T C 0.687 175.427 174.700 0.067 0.000 0.995 184 T CA -0.194 61.850 62.100 -0.093 0.000 1.092 184 T CB 1.007 69.676 68.868 -0.331 0.000 0.954 184 T HN 1.203 nan 8.240 nan 0.000 0.506 185 G N 1.788 110.632 108.800 0.073 0.000 2.484 185 G HA2 0.406 4.371 3.960 0.007 0.000 0.235 185 G HA3 0.406 4.371 3.960 0.007 0.000 0.235 185 G C 0.194 175.168 174.900 0.123 0.000 1.282 185 G CA -0.695 44.470 45.100 0.108 0.000 0.857 185 G HN 0.855 nan 8.290 nan 0.000 0.571 186 V N 0.000 119.978 119.914 0.107 0.000 2.409 186 V HA 0.000 4.124 4.120 0.007 0.000 0.244 186 V CA 0.000 62.352 62.300 0.086 0.000 1.235 186 V CB 0.000 31.861 31.823 0.063 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556