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 3f0q_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.642 174.700 -0.096 0.000 1.109 1 T CA 0.000 61.952 62.100 -0.246 0.000 1.349 1 T CB 0.000 68.469 68.868 -0.664 0.000 0.612 2 L N 2.414 123.640 121.223 0.006 0.000 2.319 2 L HA 0.821 5.160 4.340 -0.001 0.000 0.281 2 L C -0.732 176.209 176.870 0.119 0.000 1.005 2 L CA 0.120 55.002 54.840 0.071 0.000 0.828 2 L CB 1.339 43.473 42.059 0.125 0.000 1.227 2 L HN 0.791 nan 8.230 nan 0.000 0.415 3 S N 4.914 120.673 115.700 0.099 0.000 2.536 3 S HA 0.657 5.126 4.470 -0.001 0.000 0.298 3 S C -0.340 174.446 174.600 0.310 0.000 1.083 3 S CA -0.569 57.768 58.200 0.227 0.000 0.995 3 S CB 1.710 65.098 63.200 0.312 0.000 1.058 3 S HN 0.516 nan 8.310 nan 0.000 0.488 4 I N 2.186 122.968 120.570 0.352 0.000 2.440 4 I HA 0.378 4.547 4.170 -0.001 0.000 0.294 4 I C -1.008 175.380 176.117 0.452 0.000 0.995 4 I CA -0.568 60.977 61.300 0.407 0.000 1.306 4 I CB 1.178 39.353 38.000 0.291 0.000 1.407 4 I HN 0.319 nan 8.210 nan 0.000 0.501 5 L N 8.203 129.723 121.223 0.495 0.000 2.404 5 L HA 0.696 5.035 4.340 -0.001 0.000 0.272 5 L C -1.214 175.817 176.870 0.268 0.000 0.980 5 L CA -0.397 54.680 54.840 0.395 0.000 0.836 5 L CB 1.512 43.828 42.059 0.429 0.000 1.238 5 L HN 0.372 nan 8.230 nan 0.000 0.408 6 V N 4.078 124.011 119.914 0.033 0.000 3.048 6 V HA 0.923 5.043 4.120 -0.001 0.000 0.303 6 V C -1.227 174.787 176.094 -0.134 0.000 1.214 6 V CA 0.020 62.240 62.300 -0.134 0.000 0.984 6 V CB 2.290 33.699 31.823 -0.690 0.000 1.054 6 V HN 1.024 nan 8.190 nan 0.000 0.430 7 A N 4.090 126.891 122.820 -0.031 0.000 2.287 7 A HA 0.927 5.246 4.320 -0.001 0.000 0.317 7 A C -0.910 176.714 177.584 0.068 0.000 1.220 7 A CA -0.172 51.838 52.037 -0.044 0.000 0.835 7 A CB 0.537 19.612 19.000 0.125 0.000 1.180 7 A HN 1.714 nan 8.150 nan 0.000 0.500 8 H N 0.334 119.319 119.070 -0.142 0.000 2.821 8 H HA 0.727 5.282 4.556 -0.001 0.000 0.373 8 H C -0.617 174.594 175.328 -0.194 0.000 1.165 8 H CA -0.733 55.284 56.048 -0.052 0.000 1.154 8 H CB 1.093 30.832 29.762 -0.039 0.000 1.765 8 H HN 0.513 nan 8.280 nan 0.000 0.549 9 D N 1.561 122.049 120.400 0.146 0.000 2.478 9 D HA 0.027 4.666 4.640 -0.001 0.000 0.274 9 D C 1.132 177.567 176.300 0.225 0.000 1.234 9 D CA -0.746 53.286 54.000 0.052 0.000 1.069 9 D CB 0.523 41.428 40.800 0.175 0.000 1.113 9 D HN 0.601 nan 8.370 nan 0.000 0.571 10 L N -1.333 119.981 121.223 0.151 0.000 2.265 10 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 10 L C 1.943 178.900 176.870 0.146 0.000 1.117 10 L CA 1.208 56.129 54.840 0.135 0.000 0.782 10 L CB -0.475 41.633 42.059 0.081 0.000 0.914 10 L HN 0.369 nan 8.230 nan 0.000 0.441 11 Q N -0.616 119.291 119.800 0.179 0.000 2.179 11 Q HA 0.196 4.535 4.340 -0.001 0.000 0.213 11 Q C 0.045 176.212 176.000 0.278 0.000 0.833 11 Q CA -0.223 55.705 55.803 0.209 0.000 0.990 11 Q CB 0.755 29.643 28.738 0.250 0.000 1.132 11 Q HN 0.217 nan 8.270 nan 0.000 0.493 12 R N -0.770 119.827 120.500 0.163 0.000 3.872 12 R HA -0.129 4.210 4.340 -0.001 0.000 0.341 12 R C -0.598 175.767 176.300 0.108 0.000 1.172 12 R CA 0.161 56.291 56.100 0.051 0.000 0.901 12 R CB -2.265 28.052 30.300 0.027 0.000 1.422 12 R HN 0.031 nan 8.270 nan 0.000 0.523 13 V N 2.098 121.974 119.914 -0.063 0.000 2.599 13 V HA -0.032 4.087 4.120 -0.001 0.000 0.300 13 V C 1.838 177.974 176.094 0.070 0.000 1.034 13 V CA 1.343 63.421 62.300 -0.369 0.000 1.115 13 V CB 0.746 32.446 31.823 -0.206 0.000 0.934 13 V HN 0.371 nan 8.190 nan 0.000 0.485 14 I N 1.887 122.447 120.570 -0.017 0.000 4.323 14 I HA 0.660 4.829 4.170 -0.001 0.000 0.328 14 I C 0.769 176.796 176.117 -0.150 0.000 1.310 14 I CA 0.324 61.684 61.300 0.100 0.000 1.186 14 I CB 0.712 38.852 38.000 0.233 0.000 1.130 14 I HN 0.611 nan 8.210 nan 0.000 0.411 15 G N 0.845 109.543 108.800 -0.169 0.000 2.677 15 G HA2 0.580 4.539 3.960 -0.001 0.000 0.291 15 G HA3 0.580 4.539 3.960 -0.001 0.000 0.291 15 G C -2.186 172.703 174.900 -0.019 0.000 1.435 15 G CA -0.493 44.507 45.100 -0.167 0.000 0.826 15 G HN 0.093 nan 8.290 nan 0.000 0.491 16 F N 0.417 120.253 119.950 -0.189 0.000 2.605 16 F HA 0.473 4.999 4.527 -0.001 0.000 0.320 16 F C 0.281 176.028 175.800 -0.089 0.000 1.159 16 F CA -0.446 57.489 58.000 -0.108 0.000 0.999 16 F CB 1.736 40.685 39.000 -0.086 0.000 1.258 16 F HN 0.751 nan 8.300 nan 0.000 0.464 17 E N 4.665 124.467 120.200 -0.663 0.000 2.228 17 E HA -0.321 4.029 4.350 -0.001 0.000 0.213 17 E C -0.192 176.256 176.600 -0.254 0.000 1.282 17 E CA 0.801 56.886 56.400 -0.524 0.000 0.707 17 E CB -1.048 28.242 29.700 -0.683 0.000 1.150 17 E HN 0.761 nan 8.360 nan 0.000 0.362 18 N N -0.321 118.271 118.700 -0.180 0.000 2.714 18 N HA -0.209 4.530 4.740 -0.001 0.000 0.250 18 N C -0.448 174.989 175.510 -0.122 0.000 1.117 18 N CA 1.802 54.778 53.050 -0.123 0.000 0.719 18 N CB -0.640 37.787 38.487 -0.100 0.000 1.081 18 N HN 0.601 nan 8.380 nan 0.000 0.557 19 Q N -0.649 119.070 119.800 -0.136 0.000 2.528 19 Q HA 0.588 4.928 4.340 -0.001 0.000 0.289 19 Q C -0.149 175.714 176.000 -0.228 0.000 1.091 19 Q CA -0.937 54.776 55.803 -0.149 0.000 0.797 19 Q CB 1.603 30.273 28.738 -0.112 0.000 1.466 19 Q HN 0.134 nan 8.270 nan 0.000 0.436 20 L N 1.671 122.699 121.223 -0.326 0.000 2.349 20 L HA 0.227 4.567 4.340 -0.001 0.000 0.275 20 L C -1.696 174.768 176.870 -0.678 0.000 1.115 20 L CA -1.400 53.051 54.840 -0.648 0.000 0.820 20 L CB 0.229 41.864 42.059 -0.705 0.000 1.135 20 L HN 0.446 nan 8.230 nan 0.000 0.445 21 P HA -0.053 nan 4.420 nan 0.000 0.229 21 P C -0.946 176.106 177.300 -0.414 0.000 1.160 21 P CA 0.641 63.410 63.100 -0.552 0.000 0.777 21 P CB 0.086 31.485 31.700 -0.501 0.000 0.814 22 W N -1.707 119.386 121.300 -0.344 0.000 2.820 22 W HA 0.573 5.232 4.660 -0.001 0.000 0.350 22 W C -0.583 175.905 176.519 -0.053 0.000 1.116 22 W CA -1.054 56.147 57.345 -0.240 0.000 1.146 22 W CB 0.327 29.508 29.460 -0.465 0.000 1.433 22 W HN -0.212 nan 8.180 nan 0.000 0.561 23 H N 2.549 121.721 119.070 0.171 0.000 2.762 23 H HA 0.492 5.048 4.556 -0.001 0.000 0.310 23 H C -1.802 173.587 175.328 0.102 0.000 1.004 23 H CA -0.748 55.360 56.048 0.101 0.000 1.267 23 H CB 1.454 31.246 29.762 0.050 0.000 1.437 23 H HN 0.528 nan 8.280 nan 0.000 0.498 24 L N 9.188 130.259 121.223 -0.252 0.000 2.462 24 L HA 0.324 4.663 4.340 -0.001 0.000 0.255 24 L C -2.101 174.597 176.870 -0.287 0.000 1.076 24 L CA -1.978 52.708 54.840 -0.257 0.000 0.920 24 L CB 1.639 43.546 42.059 -0.254 0.000 1.214 24 L HN 0.483 nan 8.230 nan 0.000 0.472 25 P HA -0.114 nan 4.420 nan 0.000 0.216 25 P C 0.938 178.205 177.300 -0.054 0.000 1.150 25 P CA 1.193 64.186 63.100 -0.178 0.000 0.843 25 P CB 0.307 31.946 31.700 -0.102 0.000 0.787 26 N N -0.463 118.223 118.700 -0.022 0.000 2.149 26 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 26 N C 1.529 177.152 175.510 0.188 0.000 1.019 26 N CA 1.591 54.708 53.050 0.111 0.000 0.857 26 N CB -1.073 37.569 38.487 0.257 0.000 0.997 26 N HN 0.256 nan 8.380 nan 0.000 0.426 27 D N 0.224 120.695 120.400 0.119 0.000 2.183 27 D HA 0.002 4.641 4.640 -0.001 0.000 0.203 27 D C 1.983 178.394 176.300 0.185 0.000 0.969 27 D CA 0.482 54.624 54.000 0.236 0.000 0.842 27 D CB 0.046 40.897 40.800 0.085 0.000 0.957 27 D HN 0.165 nan 8.370 nan 0.000 0.484 28 L N 0.081 121.351 121.223 0.078 0.000 2.056 28 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 28 L C 2.516 179.410 176.870 0.040 0.000 1.078 28 L CA 0.942 55.817 54.840 0.059 0.000 0.749 28 L CB -0.469 41.600 42.059 0.017 0.000 0.901 28 L HN 0.016 nan 8.230 nan 0.000 0.433 29 K N -0.519 119.899 120.400 0.031 0.000 2.032 29 K HA -0.266 4.054 4.320 -0.001 0.000 0.209 29 K C 2.112 178.695 176.600 -0.028 0.000 1.048 29 K CA 1.897 58.184 56.287 -0.001 0.000 0.927 29 K CB -0.480 32.022 32.500 0.002 0.000 0.712 29 K HN 0.299 nan 8.250 nan 0.000 0.441 30 H N 1.190 120.187 119.070 -0.122 0.000 2.289 30 H HA -0.132 4.423 4.556 -0.001 0.000 0.296 30 H C 1.879 177.098 175.328 -0.182 0.000 1.091 30 H CA 2.007 57.920 56.048 -0.225 0.000 1.274 30 H CB -0.292 29.301 29.762 -0.282 0.000 1.364 30 H HN -0.089 nan 8.280 nan 0.000 0.490 31 V N 1.020 120.860 119.914 -0.124 0.000 2.287 31 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 31 V C 2.522 178.460 176.094 -0.260 0.000 1.053 31 V CA 2.126 64.318 62.300 -0.180 0.000 1.027 31 V CB -0.432 31.445 31.823 0.091 0.000 0.646 31 V HN 0.399 nan 8.190 nan 0.000 0.447 32 K N 0.253 120.558 120.400 -0.157 0.000 2.032 32 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 32 K C 2.155 178.636 176.600 -0.198 0.000 1.048 32 K CA 1.741 57.936 56.287 -0.152 0.000 0.927 32 K CB -0.471 31.977 32.500 -0.086 0.000 0.712 32 K HN 0.434 nan 8.250 nan 0.000 0.441 33 K N 0.834 121.106 120.400 -0.214 0.000 2.025 33 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 33 K C 2.320 178.752 176.600 -0.279 0.000 1.049 33 K CA 0.825 56.988 56.287 -0.208 0.000 0.933 33 K CB -0.067 32.318 32.500 -0.191 0.000 0.714 33 K HN 0.005 nan 8.250 nan 0.000 0.438 34 L N 0.594 121.534 121.223 -0.471 0.000 2.083 34 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 34 L C 2.288 178.780 176.870 -0.629 0.000 1.083 34 L CA 1.655 56.115 54.840 -0.634 0.000 0.752 34 L CB -0.200 41.254 42.059 -1.009 0.000 0.899 34 L HN 0.339 nan 8.230 nan 0.000 0.433 35 S N -3.475 111.870 115.700 -0.592 0.000 2.512 35 S HA 0.060 4.529 4.470 -0.001 0.000 0.216 35 S C 0.892 175.404 174.600 -0.148 0.000 1.006 35 S CA -0.388 57.505 58.200 -0.511 0.000 0.915 35 S CB -0.198 62.570 63.200 -0.720 0.000 0.824 35 S HN 0.155 nan 8.310 nan 0.000 0.497 36 T N 2.895 117.369 114.554 -0.135 0.000 2.871 36 T HA 0.435 4.784 4.350 -0.001 0.000 0.296 36 T C 1.341 175.975 174.700 -0.109 0.000 0.998 36 T CA 1.140 63.179 62.100 -0.101 0.000 1.162 36 T CB 0.177 68.987 68.868 -0.096 0.000 0.947 36 T HN 0.993 nan 8.240 nan 0.000 0.536 37 G N 2.485 111.193 108.800 -0.154 0.000 2.176 37 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.253 37 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.253 37 G C 0.066 174.724 174.900 -0.404 0.000 0.979 37 G CA 0.503 45.437 45.100 -0.276 0.000 0.641 37 G HN 0.825 nan 8.290 nan 0.000 0.530 38 H N -0.802 118.267 119.070 -0.002 0.000 3.779 38 H HA 0.782 5.337 4.556 -0.001 0.000 0.320 38 H C -0.091 175.257 175.328 0.034 0.000 1.666 38 H CA 0.115 56.198 56.048 0.059 0.000 1.439 38 H CB 0.975 30.845 29.762 0.180 0.000 1.281 38 H HN 0.129 nan 8.280 nan 0.000 0.809 39 T N 1.598 116.296 114.554 0.241 0.000 2.848 39 T HA 0.449 4.799 4.350 -0.001 0.000 0.285 39 T C -0.895 173.870 174.700 0.109 0.000 0.995 39 T CA -0.719 61.447 62.100 0.109 0.000 0.970 39 T CB 0.687 69.600 68.868 0.077 0.000 0.976 39 T HN 0.182 nan 8.240 nan 0.000 0.441 40 L N 3.039 124.250 121.223 -0.020 0.000 2.307 40 L HA 0.702 5.041 4.340 -0.001 0.000 0.284 40 L C -0.583 176.281 176.870 -0.010 0.000 1.023 40 L CA -1.091 53.697 54.840 -0.086 0.000 0.810 40 L CB 1.638 43.461 42.059 -0.392 0.000 1.231 40 L HN 0.313 nan 8.230 nan 0.000 0.423 41 V N 4.962 124.911 119.914 0.059 0.000 2.417 41 V HA 0.567 4.686 4.120 -0.001 0.000 0.291 41 V C 0.037 176.180 176.094 0.083 0.000 1.024 41 V CA -0.444 61.876 62.300 0.034 0.000 0.861 41 V CB 1.638 33.463 31.823 0.003 0.000 0.985 41 V HN 0.825 nan 8.190 nan 0.000 0.436 42 M N 3.362 122.989 119.600 0.044 0.000 2.531 42 M HA 0.856 5.335 4.480 -0.001 0.000 0.286 42 M C 0.049 176.329 176.300 -0.034 0.000 1.232 42 M CA -0.566 54.764 55.300 0.050 0.000 0.877 42 M CB 2.119 34.836 32.600 0.196 0.000 1.726 42 M HN 0.581 nan 8.290 nan 0.000 0.463 43 G N 0.897 109.659 108.800 -0.063 0.000 2.606 43 G HA2 0.214 4.174 3.960 -0.001 0.000 0.252 43 G HA3 0.214 4.174 3.960 -0.001 0.000 0.252 43 G C 0.424 175.299 174.900 -0.042 0.000 1.206 43 G CA -0.518 44.534 45.100 -0.079 0.000 0.861 43 G HN 0.928 nan 8.290 nan 0.000 0.561 44 R N 0.404 120.856 120.500 -0.079 0.000 2.081 44 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 44 R C 2.245 178.593 176.300 0.081 0.000 1.131 44 R CA 1.656 57.726 56.100 -0.050 0.000 0.960 44 R CB -0.382 29.854 30.300 -0.106 0.000 0.856 44 R HN 0.636 nan 8.270 nan 0.000 0.436 45 K N -0.674 119.747 120.400 0.034 0.000 2.057 45 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 45 K C 2.129 178.747 176.600 0.030 0.000 1.049 45 K CA 1.973 58.279 56.287 0.032 0.000 0.931 45 K CB -0.175 32.325 32.500 0.000 0.000 0.714 45 K HN 0.191 nan 8.250 nan 0.000 0.440 46 T N 1.298 115.867 114.554 0.024 0.000 2.684 46 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 46 T C 1.501 176.246 174.700 0.074 0.000 1.036 46 T CA 1.457 63.569 62.100 0.019 0.000 1.148 46 T CB -0.409 68.459 68.868 -0.000 0.000 0.863 46 T HN 0.218 nan 8.240 nan 0.000 0.436 47 F N 2.184 122.151 119.950 0.028 0.000 2.095 47 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 47 F C 2.389 178.236 175.800 0.078 0.000 1.104 47 F CA 1.347 59.392 58.000 0.074 0.000 1.232 47 F CB -0.087 38.974 39.000 0.102 0.000 0.987 47 F HN 0.011 nan 8.300 nan 0.000 0.475 48 E N 0.164 120.397 120.200 0.055 0.000 2.268 48 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 48 E C 2.367 178.895 176.600 -0.118 0.000 0.995 48 E CA 1.131 57.514 56.400 -0.030 0.000 0.836 48 E CB -0.634 29.134 29.700 0.113 0.000 0.763 48 E HN 0.549 nan 8.360 nan 0.000 0.491 49 S N -0.288 115.349 115.700 -0.106 0.000 2.481 49 S HA -0.058 4.411 4.470 -0.001 0.000 0.231 49 S C 1.803 176.316 174.600 -0.145 0.000 0.996 49 S CA 0.532 58.667 58.200 -0.108 0.000 0.942 49 S CB -0.062 63.085 63.200 -0.089 0.000 0.768 49 S HN 0.086 nan 8.310 nan 0.000 0.520 50 I N 0.500 120.932 120.570 -0.230 0.000 3.136 50 I HA 0.414 4.583 4.170 -0.001 0.000 0.262 50 I C 2.183 178.102 176.117 -0.330 0.000 1.132 50 I CA 0.906 62.059 61.300 -0.244 0.000 1.450 50 I CB -0.571 37.301 38.000 -0.214 0.000 1.315 50 I HN 0.390 nan 8.210 nan 0.000 0.460 51 G N 0.833 109.254 108.800 -0.632 0.000 2.199 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.254 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.254 51 G C 0.408 175.079 174.900 -0.380 0.000 0.982 51 G CA 0.088 44.873 45.100 -0.524 0.000 0.632 51 G HN 0.337 nan 8.290 nan 0.000 0.529 52 K N 0.820 121.004 120.400 -0.360 0.000 2.501 52 K HA 0.467 4.787 4.320 -0.001 0.000 0.252 52 K C -2.717 173.945 176.600 0.103 0.000 0.934 52 K CA -1.852 54.419 56.287 -0.027 0.000 0.797 52 K CB 3.173 35.662 32.500 -0.018 0.000 1.270 52 K HN 0.019 nan 8.250 nan 0.000 0.431 53 P HA 0.075 nan 4.420 nan 0.000 0.272 53 P C -0.475 176.897 177.300 0.120 0.000 1.223 53 P CA -0.274 62.995 63.100 0.283 0.000 0.784 53 P CB 0.728 32.548 31.700 0.200 0.000 0.923 54 L N 4.057 125.330 121.223 0.083 0.000 2.360 54 L HA 0.220 4.559 4.340 -0.001 0.000 0.276 54 L C -1.840 175.028 176.870 -0.003 0.000 1.121 54 L CA -1.838 53.015 54.840 0.021 0.000 0.845 54 L CB 0.358 42.404 42.059 -0.022 0.000 1.143 54 L HN 0.236 nan 8.230 nan 0.000 0.452 55 P HA 0.021 nan 4.420 nan 0.000 0.268 55 P C -0.433 176.846 177.300 -0.036 0.000 1.208 55 P CA 0.094 63.185 63.100 -0.015 0.000 0.777 55 P CB 0.256 31.948 31.700 -0.013 0.000 0.875 56 N N -1.114 117.564 118.700 -0.037 0.000 2.815 56 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 56 N C -0.128 175.342 175.510 -0.066 0.000 1.114 56 N CA 0.421 53.441 53.050 -0.050 0.000 0.717 56 N CB -1.030 37.425 38.487 -0.052 0.000 1.074 56 N HN 0.599 nan 8.380 nan 0.000 0.555 57 R N -1.225 119.239 120.500 -0.060 0.000 2.728 57 R HA 0.378 4.718 4.340 -0.001 0.000 0.274 57 R C -1.608 174.665 176.300 -0.045 0.000 1.032 57 R CA -1.002 55.061 56.100 -0.062 0.000 0.866 57 R CB 1.060 31.308 30.300 -0.087 0.000 1.263 57 R HN -0.014 nan 8.270 nan 0.000 0.475 58 R N 1.628 122.109 120.500 -0.032 0.000 2.347 58 R HA 0.205 4.545 4.340 -0.001 0.000 0.304 58 R C -0.835 175.443 176.300 -0.036 0.000 1.072 58 R CA -0.099 55.985 56.100 -0.026 0.000 0.980 58 R CB 0.489 30.781 30.300 -0.013 0.000 0.986 58 R HN 0.579 nan 8.270 nan 0.000 0.448 59 N N 3.579 122.260 118.700 -0.032 0.000 2.469 59 N HA 0.171 4.910 4.740 -0.001 0.000 0.253 59 N C -1.004 174.470 175.510 -0.061 0.000 0.970 59 N CA -0.362 52.670 53.050 -0.031 0.000 0.940 59 N CB 2.172 40.672 38.487 0.022 0.000 1.128 59 N HN 0.173 nan 8.380 nan 0.000 0.503 60 V N 2.766 122.641 119.914 -0.065 0.000 2.417 60 V HA 0.357 4.477 4.120 -0.001 0.000 0.291 60 V C 0.202 176.216 176.094 -0.134 0.000 1.024 60 V CA -0.726 61.515 62.300 -0.099 0.000 0.861 60 V CB 1.910 33.686 31.823 -0.079 0.000 0.985 60 V HN 0.269 nan 8.190 nan 0.000 0.436 61 V N 5.913 125.692 119.914 -0.225 0.000 2.417 61 V HA 0.428 4.548 4.120 -0.001 0.000 0.291 61 V C -0.362 175.522 176.094 -0.349 0.000 1.024 61 V CA -0.629 61.480 62.300 -0.318 0.000 0.861 61 V CB 1.756 33.244 31.823 -0.558 0.000 0.985 61 V HN 0.687 nan 8.190 nan 0.000 0.436 62 L N 5.315 126.377 121.223 -0.268 0.000 2.265 62 L HA 0.790 5.130 4.340 -0.001 0.000 0.288 62 L C -0.041 176.680 176.870 -0.248 0.000 1.058 62 L CA 1.017 55.716 54.840 -0.235 0.000 0.809 62 L CB 1.263 43.231 42.059 -0.151 0.000 1.179 62 L HN 0.830 nan 8.230 nan 0.000 0.429 63 T N 1.369 115.789 114.554 -0.223 0.000 2.889 63 T HA 0.313 4.662 4.350 -0.001 0.000 0.315 63 T C 0.732 175.473 174.700 0.069 0.000 1.291 63 T CA 0.082 62.094 62.100 -0.145 0.000 1.028 63 T CB 1.307 69.972 68.868 -0.337 0.000 1.235 63 T HN 0.709 nan 8.240 nan 0.000 0.491 64 S N 1.739 117.465 115.700 0.044 0.000 2.522 64 S HA 0.059 4.529 4.470 -0.001 0.000 0.227 64 S C 0.594 175.207 174.600 0.021 0.000 0.986 64 S CA 0.256 58.484 58.200 0.047 0.000 0.929 64 S CB -0.197 63.007 63.200 0.006 0.000 0.769 64 S HN 0.708 nan 8.310 nan 0.000 0.529 65 D N 3.306 123.749 120.400 0.072 0.000 2.348 65 D HA 0.095 4.734 4.640 -0.001 0.000 0.259 65 D C 1.404 177.785 176.300 0.135 0.000 1.296 65 D CA 0.472 54.533 54.000 0.100 0.000 0.931 65 D CB 1.065 41.969 40.800 0.173 0.000 1.067 65 D HN 0.414 nan 8.370 nan 0.000 0.503 66 T N -0.046 114.501 114.554 -0.012 0.000 3.025 66 T HA -0.097 4.253 4.350 -0.001 0.000 0.270 66 T C 1.566 176.312 174.700 0.077 0.000 1.126 66 T CA 0.615 62.687 62.100 -0.047 0.000 1.105 66 T CB 0.052 68.844 68.868 -0.126 0.000 0.884 66 T HN 0.139 nan 8.240 nan 0.000 0.522 67 S N 0.217 115.978 115.700 0.101 0.000 2.548 67 S HA 0.319 4.788 4.470 -0.001 0.000 0.215 67 S C 0.171 174.843 174.600 0.121 0.000 0.976 67 S CA -0.745 57.508 58.200 0.089 0.000 0.908 67 S CB -0.434 62.799 63.200 0.055 0.000 0.781 67 S HN 0.628 nan 8.310 nan 0.000 0.519 68 F N 4.188 124.167 119.950 0.049 0.000 2.590 68 F HA 0.176 4.703 4.527 -0.001 0.000 0.389 68 F C 0.437 176.242 175.800 0.009 0.000 1.049 68 F CA 0.243 58.262 58.000 0.031 0.000 1.199 68 F CB 0.219 39.238 39.000 0.032 0.000 1.058 68 F HN 0.027 nan 8.300 nan 0.000 0.556 69 N N 5.925 124.405 118.700 -0.366 0.000 2.599 69 N HA 0.290 5.030 4.740 -0.001 0.000 0.283 69 N C -2.205 173.080 175.510 -0.375 0.000 1.160 69 N CA -0.275 52.632 53.050 -0.238 0.000 0.869 69 N CB 1.599 40.031 38.487 -0.092 0.000 1.448 69 N HN 0.368 nan 8.380 nan 0.000 0.535 70 V N 2.383 122.086 119.914 -0.351 0.000 2.540 70 V HA 0.314 4.433 4.120 -0.001 0.000 0.302 70 V C 0.291 176.326 176.094 -0.098 0.000 1.035 70 V CA -0.951 61.202 62.300 -0.244 0.000 0.873 70 V CB 1.806 33.463 31.823 -0.277 0.000 0.992 70 V HN 0.616 nan 8.190 nan 0.000 0.428 71 E N 3.365 123.536 120.200 -0.049 0.000 2.406 71 E HA 0.294 4.643 4.350 -0.001 0.000 0.258 71 E C 1.035 177.639 176.600 0.007 0.000 1.043 71 E CA 0.962 57.351 56.400 -0.018 0.000 0.929 71 E CB 0.216 29.910 29.700 -0.010 0.000 0.969 71 E HN 1.172 nan 8.360 nan 0.000 0.462 72 G N 2.827 111.626 108.800 -0.002 0.000 2.132 72 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.234 72 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.234 72 G C -0.220 174.679 174.900 -0.001 0.000 0.989 72 G CA 0.054 45.159 45.100 0.007 0.000 0.676 72 G HN 0.529 nan 8.290 nan 0.000 0.522 73 V N 0.881 120.776 119.914 -0.031 0.000 2.588 73 V HA 0.539 4.658 4.120 -0.001 0.000 0.304 73 V C -0.803 175.259 176.094 -0.052 0.000 1.042 73 V CA -1.134 61.121 62.300 -0.075 0.000 0.877 73 V CB 1.993 33.702 31.823 -0.190 0.000 0.996 73 V HN 0.215 nan 8.190 nan 0.000 0.425 74 D N 2.723 123.085 120.400 -0.062 0.000 2.210 74 D HA 0.558 5.198 4.640 -0.001 0.000 0.249 74 D C -0.418 175.826 176.300 -0.094 0.000 1.062 74 D CA -0.102 53.862 54.000 -0.059 0.000 0.891 74 D CB 2.326 43.091 40.800 -0.057 0.000 1.186 74 D HN 0.240 nan 8.370 nan 0.000 0.432 75 V N 2.503 122.356 119.914 -0.102 0.000 2.513 75 V HA 0.535 4.654 4.120 -0.001 0.000 0.299 75 V C 0.368 176.264 176.094 -0.330 0.000 1.035 75 V CA -0.810 61.365 62.300 -0.209 0.000 0.889 75 V CB 1.516 33.273 31.823 -0.110 0.000 0.988 75 V HN 0.420 nan 8.190 nan 0.000 0.440 76 I N 0.347 120.668 120.570 -0.416 0.000 2.892 76 I HA 0.622 4.792 4.170 -0.001 0.000 0.306 76 I C 0.000 175.804 176.117 -0.523 0.000 1.078 76 I CA -0.646 60.404 61.300 -0.418 0.000 1.032 76 I CB 2.537 40.409 38.000 -0.214 0.000 1.229 76 I HN 0.515 nan 8.210 nan 0.000 0.435 77 H N 1.554 120.587 119.070 -0.062 0.000 3.058 77 H HA 0.399 4.954 4.556 -0.001 0.000 0.266 77 H C -0.189 175.111 175.328 -0.046 0.000 1.135 77 H CA 0.014 56.028 56.048 -0.056 0.000 1.174 77 H CB 1.096 30.838 29.762 -0.033 0.000 1.581 77 H HN 0.648 nan 8.280 nan 0.000 0.553 78 S N 0.234 115.950 115.700 0.027 0.000 2.546 78 S HA 0.295 4.764 4.470 -0.001 0.000 0.274 78 S C 1.075 175.654 174.600 -0.034 0.000 1.121 78 S CA -0.607 57.601 58.200 0.013 0.000 0.887 78 S CB 0.962 64.184 63.200 0.037 0.000 1.094 78 S HN -0.053 nan 8.310 nan 0.000 0.474 79 I N 2.648 123.200 120.570 -0.031 0.000 2.194 79 I HA -0.114 4.055 4.170 -0.001 0.000 0.246 79 I C 2.228 178.273 176.117 -0.119 0.000 1.093 79 I CA 1.493 62.746 61.300 -0.077 0.000 1.355 79 I CB -0.950 37.039 38.000 -0.018 0.000 1.046 79 I HN 0.713 nan 8.210 nan 0.000 0.413 80 E N 0.784 120.997 120.200 0.023 0.000 2.209 80 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 80 E C 1.648 178.286 176.600 0.065 0.000 0.993 80 E CA 1.023 57.506 56.400 0.139 0.000 0.819 80 E CB -0.328 29.459 29.700 0.145 0.000 0.745 80 E HN 0.521 nan 8.360 nan 0.000 0.477 81 D N 0.291 120.678 120.400 -0.022 0.000 2.219 81 D HA -0.080 4.559 4.640 -0.001 0.000 0.205 81 D C 2.031 178.275 176.300 -0.093 0.000 0.970 81 D CA 0.342 54.320 54.000 -0.036 0.000 0.851 81 D CB -0.181 40.587 40.800 -0.052 0.000 0.943 81 D HN 0.260 nan 8.370 nan 0.000 0.488 82 I N 0.313 120.747 120.570 -0.227 0.000 2.264 82 I HA -0.307 3.862 4.170 -0.001 0.000 0.248 82 I C 1.716 177.690 176.117 -0.238 0.000 1.111 82 I CA 1.064 62.187 61.300 -0.296 0.000 1.382 82 I CB -0.298 37.434 38.000 -0.446 0.000 1.060 82 I HN 0.017 nan 8.210 nan 0.000 0.418 83 Y N 0.312 120.620 120.300 0.013 0.000 2.639 83 Y HA -0.111 4.438 4.550 -0.001 0.000 0.297 83 Y C 2.251 178.157 175.900 0.009 0.000 1.151 83 Y CA 0.435 58.542 58.100 0.013 0.000 1.335 83 Y CB -0.496 37.972 38.460 0.013 0.000 0.994 83 Y HN 0.243 nan 8.280 nan 0.000 0.548 84 Q N -0.032 119.830 119.800 0.103 0.000 2.356 84 Q HA 0.209 4.549 4.340 -0.001 0.000 0.205 84 Q C 0.103 176.125 176.000 0.037 0.000 0.901 84 Q CA 0.186 56.029 55.803 0.067 0.000 0.938 84 Q CB 0.330 29.098 28.738 0.049 0.000 1.081 84 Q HN 0.434 nan 8.270 nan 0.000 0.517 85 L N 3.875 125.112 121.223 0.022 0.000 2.367 85 L HA 0.214 4.553 4.340 -0.001 0.000 0.275 85 L C -1.828 175.062 176.870 0.033 0.000 1.129 85 L CA -1.501 53.348 54.840 0.014 0.000 0.839 85 L CB 0.001 42.058 42.059 -0.004 0.000 1.133 85 L HN -0.076 nan 8.230 nan 0.000 0.453 86 P HA 0.416 nan 4.420 nan 0.000 0.276 86 P C 0.231 177.566 177.300 0.059 0.000 1.244 86 P CA 0.150 63.275 63.100 0.041 0.000 0.801 86 P CB 1.432 33.152 31.700 0.032 0.000 1.006 87 G N 0.259 109.100 108.800 0.068 0.000 2.615 87 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.218 87 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.218 87 G C -0.939 174.040 174.900 0.131 0.000 1.339 87 G CA -0.342 44.827 45.100 0.114 0.000 0.884 87 G HN 0.945 nan 8.290 nan 0.000 0.559 88 H N -0.478 118.634 119.070 0.070 0.000 2.800 88 H HA 0.500 5.056 4.556 -0.000 0.000 0.291 88 H C -0.018 175.196 175.328 -0.189 0.000 1.076 88 H CA -0.489 55.475 56.048 -0.140 0.000 1.452 88 H CB 0.576 30.142 29.762 -0.326 0.000 1.461 88 H HN 0.408 nan 8.280 nan 0.000 0.488 89 V N 7.193 127.098 119.914 -0.015 0.000 2.398 89 V HA 0.181 4.300 4.120 -0.001 0.000 0.286 89 V C -0.633 175.306 176.094 -0.258 0.000 1.026 89 V CA -0.492 61.765 62.300 -0.071 0.000 0.868 89 V CB 1.032 32.858 31.823 0.005 0.000 0.982 89 V HN 0.607 nan 8.190 nan 0.000 0.443 90 F N 4.738 124.689 119.950 0.000 0.000 2.402 90 F HA 0.517 5.044 4.527 -0.001 0.000 0.355 90 F C 0.281 176.161 175.800 0.133 0.000 1.123 90 F CA -0.865 57.163 58.000 0.046 0.000 1.021 90 F CB 1.278 40.241 39.000 -0.061 0.000 1.160 90 F HN 0.212 nan 8.300 nan 0.000 0.451 91 I N 4.620 125.403 120.570 0.356 0.000 2.494 91 I HA -0.084 4.086 4.170 -0.001 0.000 0.289 91 I C 0.565 176.989 176.117 0.513 0.000 1.106 91 I CA 0.659 62.159 61.300 0.334 0.000 1.369 91 I CB -0.411 37.782 38.000 0.320 0.000 1.410 91 I HN 0.765 nan 8.210 nan 0.000 0.523 92 F N 4.398 124.430 119.950 0.137 0.000 2.704 92 F HA 0.426 4.952 4.527 -0.001 0.000 0.304 92 F C 1.086 176.896 175.800 0.017 0.000 1.094 92 F CA 0.433 58.527 58.000 0.157 0.000 1.275 92 F CB 0.874 39.931 39.000 0.095 0.000 1.073 92 F HN 0.632 nan 8.300 nan 0.000 0.586 93 G N -0.035 108.515 108.800 -0.418 0.000 2.351 93 G HA2 0.280 4.240 3.960 -0.001 0.000 0.353 93 G HA3 0.280 4.240 3.960 -0.001 0.000 0.353 93 G C -0.476 174.133 174.900 -0.485 0.000 1.358 93 G CA -0.627 43.952 45.100 -0.868 0.000 0.995 93 G HN 0.370 nan 8.290 nan 0.000 0.611 94 G N -1.417 107.160 108.800 -0.371 0.000 3.075 94 G HA2 0.499 4.458 3.960 -0.001 0.000 0.156 94 G HA3 0.499 4.458 3.960 -0.001 0.000 0.156 94 G C 1.141 175.899 174.900 -0.237 0.000 1.403 94 G CA 1.100 46.023 45.100 -0.295 0.000 1.033 94 G HN 1.007 nan 8.290 nan 0.000 0.589 95 Q N -0.885 118.955 119.800 0.067 0.000 2.045 95 Q HA -0.163 4.176 4.340 -0.001 0.000 0.206 95 Q C 2.436 178.488 176.000 0.087 0.000 0.991 95 Q CA 2.734 58.651 55.803 0.191 0.000 0.851 95 Q CB -0.664 28.186 28.738 0.187 0.000 0.911 95 Q HN 0.499 nan 8.270 nan 0.000 0.418 96 T N 1.354 115.916 114.554 0.013 0.000 2.684 96 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 96 T C 1.697 176.380 174.700 -0.029 0.000 1.036 96 T CA 1.297 63.395 62.100 -0.003 0.000 1.148 96 T CB -0.302 68.556 68.868 -0.016 0.000 0.863 96 T HN 0.203 nan 8.240 nan 0.000 0.436 97 L N 0.283 121.438 121.223 -0.114 0.000 2.056 97 L HA 0.098 4.437 4.340 -0.001 0.000 0.207 97 L C 1.926 178.772 176.870 -0.041 0.000 1.078 97 L CA 1.477 56.239 54.840 -0.130 0.000 0.749 97 L CB -0.964 40.957 42.059 -0.230 0.000 0.901 97 L HN 0.131 nan 8.230 nan 0.000 0.433 98 F N 0.441 120.419 119.950 0.047 0.000 2.095 98 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 98 F C 2.527 178.273 175.800 -0.091 0.000 1.104 98 F CA 1.515 59.515 58.000 0.001 0.000 1.232 98 F CB -1.027 37.972 39.000 -0.001 0.000 0.987 98 F HN 0.217 nan 8.300 nan 0.000 0.475 99 E N -0.136 120.123 120.200 0.100 0.000 2.077 99 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 99 E C 2.052 178.678 176.600 0.043 0.000 0.989 99 E CA 1.492 57.910 56.400 0.029 0.000 0.800 99 E CB -0.253 29.464 29.700 0.029 0.000 0.746 99 E HN 0.523 nan 8.360 nan 0.000 0.452 100 E N -0.421 119.809 120.200 0.050 0.000 2.208 100 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 100 E C 1.657 178.306 176.600 0.082 0.000 0.988 100 E CA 0.686 57.118 56.400 0.053 0.000 0.828 100 E CB 0.192 29.910 29.700 0.030 0.000 0.763 100 E HN 0.204 nan 8.360 nan 0.000 0.478 101 M N -0.260 119.405 119.600 0.109 0.000 2.421 101 M HA 0.140 4.619 4.480 -0.001 0.000 0.258 101 M C 2.082 178.492 176.300 0.182 0.000 1.122 101 M CA 0.178 55.567 55.300 0.148 0.000 1.078 101 M CB -0.113 32.579 32.600 0.154 0.000 1.380 101 M HN 0.112 nan 8.290 nan 0.000 0.499 102 I N 1.352 122.014 120.570 0.153 0.000 2.264 102 I HA -0.304 3.865 4.170 -0.001 0.000 0.248 102 I C 1.110 177.375 176.117 0.247 0.000 1.111 102 I CA 1.674 63.072 61.300 0.163 0.000 1.382 102 I CB 0.061 38.066 38.000 0.010 0.000 1.060 102 I HN 0.154 nan 8.210 nan 0.000 0.418 103 D N 0.695 121.203 120.400 0.180 0.000 2.363 103 D HA -0.064 4.575 4.640 -0.001 0.000 0.226 103 D C 1.684 178.070 176.300 0.144 0.000 1.020 103 D CA 0.589 54.683 54.000 0.155 0.000 0.892 103 D CB 0.127 40.987 40.800 0.100 0.000 0.900 103 D HN 0.438 nan 8.370 nan 0.000 0.531 104 K N 0.054 120.564 120.400 0.184 0.000 2.399 104 K HA 0.112 4.431 4.320 -0.001 0.000 0.196 104 K C 1.006 177.731 176.600 0.209 0.000 1.117 104 K CA 0.079 56.480 56.287 0.189 0.000 0.965 104 K CB 0.579 33.233 32.500 0.257 0.000 0.983 104 K HN 0.088 nan 8.250 nan 0.000 0.531 105 V N 1.027 121.091 119.914 0.250 0.000 2.924 105 V HA 0.099 4.219 4.120 -0.001 0.000 0.305 105 V C 0.880 177.129 176.094 0.258 0.000 1.073 105 V CA -0.120 62.335 62.300 0.258 0.000 1.098 105 V CB 0.796 32.788 31.823 0.282 0.000 1.000 105 V HN 0.021 nan 8.190 nan 0.000 0.484 106 D N 1.983 122.506 120.400 0.204 0.000 2.123 106 D HA 0.011 4.650 4.640 -0.001 0.000 0.200 106 D C 0.383 176.845 176.300 0.269 0.000 0.976 106 D CA 1.907 56.005 54.000 0.163 0.000 0.831 106 D CB 0.092 40.951 40.800 0.098 0.000 0.974 106 D HN 1.016 nan 8.370 nan 0.000 0.469 107 D N -1.159 119.430 120.400 0.315 0.000 2.643 107 D HA 0.346 4.985 4.640 -0.001 0.000 0.283 107 D C -0.823 175.571 176.300 0.157 0.000 1.242 107 D CA -0.653 53.534 54.000 0.312 0.000 0.863 107 D CB 1.126 42.054 40.800 0.212 0.000 1.382 107 D HN -0.178 nan 8.370 nan 0.000 0.444 108 M N 0.181 119.751 119.600 -0.050 0.000 2.327 108 M HA 0.340 4.819 4.480 -0.001 0.000 0.298 108 M C -1.583 174.636 176.300 -0.134 0.000 1.065 108 M CA -0.714 54.506 55.300 -0.134 0.000 0.916 108 M CB 2.538 34.848 32.600 -0.483 0.000 1.630 108 M HN 0.291 nan 8.290 nan 0.000 0.442 109 Y N 3.750 124.124 120.300 0.124 0.000 2.504 109 Y HA 0.539 5.089 4.550 -0.001 0.000 0.339 109 Y C -0.147 175.775 175.900 0.036 0.000 0.974 109 Y CA -0.321 57.863 58.100 0.140 0.000 1.232 109 Y CB 0.555 39.114 38.460 0.165 0.000 1.108 109 Y HN 0.499 nan 8.280 nan 0.000 0.509 110 I N 3.281 123.880 120.570 0.048 0.000 2.378 110 I HA 0.276 4.445 4.170 -0.001 0.000 0.291 110 I C -0.350 175.690 176.117 -0.129 0.000 0.992 110 I CA -0.643 60.554 61.300 -0.172 0.000 1.154 110 I CB 1.829 39.608 38.000 -0.369 0.000 1.315 110 I HN 0.450 nan 8.210 nan 0.000 0.448 111 T N 5.766 120.206 114.554 -0.189 0.000 2.738 111 T HA 0.271 4.620 4.350 -0.001 0.000 0.298 111 T C 0.066 174.477 174.700 -0.482 0.000 0.962 111 T CA -0.394 61.520 62.100 -0.311 0.000 0.972 111 T CB 0.902 69.620 68.868 -0.251 0.000 0.928 111 T HN 0.181 nan 8.240 nan 0.000 0.474 112 V N 5.830 125.465 119.914 -0.465 0.000 2.408 112 V HA 0.214 4.333 4.120 -0.001 0.000 0.267 112 V C 0.363 176.214 176.094 -0.405 0.000 1.047 112 V CA -0.725 61.296 62.300 -0.465 0.000 0.937 112 V CB 0.241 31.900 31.823 -0.274 0.000 0.999 112 V HN 0.711 nan 8.190 nan 0.000 0.472 113 I N 5.143 125.428 120.570 -0.476 0.000 2.337 113 I HA 0.251 4.421 4.170 -0.001 0.000 0.291 113 I C 0.913 176.895 176.117 -0.225 0.000 1.046 113 I CA -0.189 60.818 61.300 -0.489 0.000 1.324 113 I CB 1.066 38.447 38.000 -1.032 0.000 1.409 113 I HN 0.612 nan 8.210 nan 0.000 0.494 114 E N 5.952 126.070 120.200 -0.137 0.000 2.515 114 E HA 0.347 4.696 4.350 -0.001 0.000 0.315 114 E C 0.591 177.183 176.600 -0.013 0.000 1.523 114 E CA -0.123 56.239 56.400 -0.063 0.000 1.704 114 E CB 0.470 30.126 29.700 -0.073 0.000 1.395 114 E HN 0.807 nan 8.360 nan 0.000 0.490 115 G N 0.454 109.282 108.800 0.047 0.000 2.708 115 G HA2 0.531 4.490 3.960 -0.001 0.000 0.289 115 G HA3 0.531 4.490 3.960 -0.001 0.000 0.289 115 G C -1.009 173.943 174.900 0.086 0.000 1.416 115 G CA -0.795 44.330 45.100 0.043 0.000 0.829 115 G HN -0.007 nan 8.290 nan 0.000 0.480 116 K N 0.549 120.900 120.400 -0.081 0.000 2.483 116 K HA 0.458 4.777 4.320 -0.001 0.000 0.256 116 K C -1.492 175.035 176.600 -0.122 0.000 0.961 116 K CA -0.263 56.030 56.287 0.010 0.000 0.873 116 K CB 1.758 34.253 32.500 -0.008 0.000 1.107 116 K HN 0.317 nan 8.250 nan 0.000 0.432 117 F N 0.945 120.933 119.950 0.064 0.000 2.483 117 F HA 0.423 4.950 4.527 -0.001 0.000 0.329 117 F C 0.816 176.593 175.800 -0.037 0.000 1.064 117 F CA -1.092 56.932 58.000 0.039 0.000 0.986 117 F CB 1.311 40.403 39.000 0.152 0.000 1.218 117 F HN 0.293 nan 8.300 nan 0.000 0.484 118 R N 1.119 121.628 120.500 0.014 0.000 2.401 118 R HA 0.535 4.875 4.340 -0.001 0.000 0.299 118 R C -0.399 175.779 176.300 -0.204 0.000 1.064 118 R CA 0.022 56.025 56.100 -0.161 0.000 1.000 118 R CB 0.106 30.160 30.300 -0.410 0.000 0.973 118 R HN 0.861 nan 8.270 nan 0.000 0.438 119 G N 1.821 110.607 108.800 -0.024 0.000 2.605 119 G HA2 0.258 4.217 3.960 -0.001 0.000 0.296 119 G HA3 0.258 4.217 3.960 -0.001 0.000 0.296 119 G C -0.887 174.194 174.900 0.302 0.000 1.304 119 G CA -0.597 44.544 45.100 0.067 0.000 0.941 119 G HN 0.749 nan 8.290 nan 0.000 0.475 120 D N -1.936 118.656 120.400 0.320 0.000 2.520 120 D HA 0.166 4.805 4.640 -0.001 0.000 0.223 120 D C 0.597 177.052 176.300 0.258 0.000 1.186 120 D CA 0.250 54.436 54.000 0.311 0.000 0.821 120 D CB 0.476 41.404 40.800 0.212 0.000 1.072 120 D HN 0.526 nan 8.370 nan 0.000 0.518 121 T N -2.327 112.305 114.554 0.129 0.000 2.933 121 T HA 0.695 5.044 4.350 -0.001 0.000 0.305 121 T C -0.980 173.730 174.700 0.017 0.000 1.092 121 T CA -0.762 61.448 62.100 0.183 0.000 1.008 121 T CB 1.494 70.427 68.868 0.109 0.000 1.102 121 T HN -0.043 nan 8.240 nan 0.000 0.469 122 F N 0.819 120.866 119.950 0.163 0.000 2.588 122 F HA 0.639 5.165 4.527 -0.001 0.000 0.310 122 F C -0.450 175.487 175.800 0.228 0.000 1.082 122 F CA -1.379 56.728 58.000 0.180 0.000 0.929 122 F CB 1.891 40.960 39.000 0.116 0.000 1.254 122 F HN 0.690 nan 8.300 nan 0.000 0.455 123 F N 5.733 125.819 119.950 0.226 0.000 2.429 123 F HA 0.406 4.932 4.527 -0.002 0.000 0.348 123 F C -1.980 173.900 175.800 0.133 0.000 1.109 123 F CA -2.335 55.735 58.000 0.117 0.000 1.232 123 F CB 0.545 39.510 39.000 -0.058 0.000 1.157 123 F HN 0.141 nan 8.300 nan 0.000 0.564 124 P HA 0.147 nan 4.420 nan 0.000 0.272 124 P C -2.749 174.526 177.300 -0.041 0.000 1.223 124 P CA -1.236 61.748 63.100 -0.193 0.000 0.784 124 P CB -0.107 31.440 31.700 -0.255 0.000 0.923 125 P HA 0.107 nan 4.420 nan 0.000 0.269 125 P C -0.989 176.378 177.300 0.110 0.000 1.209 125 P CA 0.567 63.670 63.100 0.005 0.000 0.776 125 P CB -0.071 31.612 31.700 -0.029 0.000 0.876 126 Y N -2.079 118.219 120.300 -0.003 0.000 2.609 126 Y HA 0.730 5.279 4.550 -0.001 0.000 0.336 126 Y C -0.846 175.051 175.900 -0.005 0.000 1.129 126 Y CA -1.201 56.916 58.100 0.030 0.000 1.040 126 Y CB 0.933 39.386 38.460 -0.012 0.000 1.310 126 Y HN 0.331 nan 8.280 nan 0.000 0.460 127 T N 1.337 116.003 114.554 0.187 0.000 2.856 127 T HA 0.416 4.765 4.350 -0.001 0.000 0.283 127 T C -0.251 174.583 174.700 0.224 0.000 1.008 127 T CA -0.600 61.563 62.100 0.104 0.000 0.997 127 T CB 0.437 69.376 68.868 0.119 0.000 0.992 127 T HN 0.592 nan 8.240 nan 0.000 0.454 128 F N 1.685 121.793 119.950 0.264 0.000 2.641 128 F HA 0.124 4.650 4.527 -0.002 0.000 0.298 128 F C 2.196 178.118 175.800 0.202 0.000 1.146 128 F CA 0.512 58.681 58.000 0.281 0.000 1.464 128 F CB -0.153 38.956 39.000 0.181 0.000 1.101 128 F HN 0.709 nan 8.300 nan 0.000 0.585 129 E N -0.171 120.195 120.200 0.276 0.000 2.338 129 E HA -0.161 4.188 4.350 -0.001 0.000 0.197 129 E C 0.988 177.636 176.600 0.081 0.000 1.007 129 E CA 0.992 57.484 56.400 0.154 0.000 0.849 129 E CB -0.062 29.701 29.700 0.104 0.000 0.774 129 E HN 0.378 nan 8.360 nan 0.000 0.506 130 D N -1.389 119.056 120.400 0.074 0.000 2.379 130 D HA 0.051 4.691 4.640 -0.001 0.000 0.208 130 D C -0.638 175.375 176.300 -0.479 0.000 1.065 130 D CA 0.306 54.178 54.000 -0.214 0.000 0.848 130 D CB 0.299 40.927 40.800 -0.287 0.000 0.949 130 D HN 0.088 nan 8.370 nan 0.000 0.509 131 W N 1.451 122.796 121.300 0.074 0.000 2.781 131 W HA 0.339 4.999 4.660 0.000 0.000 0.333 131 W C 0.024 176.616 176.519 0.122 0.000 1.047 131 W CA -0.925 56.457 57.345 0.062 0.000 1.236 131 W CB 1.315 30.784 29.460 0.016 0.000 1.394 131 W HN -0.340 nan 8.180 nan 0.000 0.466 132 E N 1.543 121.896 120.200 0.256 0.000 2.301 132 E HA 0.381 4.730 4.350 -0.001 0.000 0.275 132 E C -0.758 175.950 176.600 0.179 0.000 1.030 132 E CA -0.478 56.029 56.400 0.178 0.000 0.852 132 E CB 1.270 31.014 29.700 0.074 0.000 1.060 132 E HN 0.277 nan 8.360 nan 0.000 0.401 133 V N 5.016 125.024 119.914 0.156 0.000 2.338 133 V HA 0.087 4.207 4.120 -0.001 0.000 0.255 133 V C 1.043 177.163 176.094 0.044 0.000 1.082 133 V CA 0.394 62.764 62.300 0.118 0.000 0.951 133 V CB 0.146 32.027 31.823 0.096 0.000 1.102 133 V HN 0.856 nan 8.190 nan 0.000 0.489 134 A N 4.407 127.215 122.820 -0.020 0.000 1.930 134 A HA 0.140 4.460 4.320 -0.001 0.000 0.217 134 A C 1.129 178.744 177.584 0.051 0.000 1.175 134 A CA 1.275 53.287 52.037 -0.041 0.000 0.627 134 A CB 0.009 18.869 19.000 -0.234 0.000 0.815 134 A HN 0.985 nan 8.150 nan 0.000 0.443 135 S N -2.711 113.044 115.700 0.092 0.000 2.552 135 S HA 0.580 5.049 4.470 -0.001 0.000 0.272 135 S C -0.796 173.876 174.600 0.120 0.000 1.150 135 S CA 0.108 58.380 58.200 0.119 0.000 0.849 135 S CB 1.277 64.575 63.200 0.164 0.000 1.113 135 S HN 0.817 nan 8.310 nan 0.000 0.458 136 S N 0.904 116.659 115.700 0.092 0.000 2.750 136 S HA 0.619 5.089 4.470 -0.001 0.000 0.276 136 S C -1.699 172.938 174.600 0.062 0.000 1.165 136 S CA -0.459 57.784 58.200 0.072 0.000 1.047 136 S CB 0.757 63.974 63.200 0.029 0.000 1.056 136 S HN 1.020 nan 8.310 nan 0.000 0.481 137 V N 4.794 124.763 119.914 0.092 0.000 2.443 137 V HA 0.442 4.562 4.120 -0.001 0.000 0.293 137 V C 0.177 176.307 176.094 0.061 0.000 1.021 137 V CA -0.803 61.556 62.300 0.098 0.000 0.848 137 V CB 1.590 33.508 31.823 0.157 0.000 0.998 137 V HN 0.898 nan 8.190 nan 0.000 0.424 138 E N 2.634 122.819 120.200 -0.024 0.000 2.415 138 E HA 0.308 4.657 4.350 -0.001 0.000 0.263 138 E C 0.678 177.187 176.600 -0.153 0.000 0.995 138 E CA 0.093 56.414 56.400 -0.132 0.000 0.915 138 E CB 0.982 30.614 29.700 -0.112 0.000 0.951 138 E HN 0.889 nan 8.360 nan 0.000 0.449 139 G N 3.701 112.225 108.800 -0.459 0.000 2.503 139 G HA2 0.071 4.030 3.960 -0.001 0.000 0.257 139 G HA3 0.071 4.030 3.960 -0.001 0.000 0.257 139 G C -0.389 174.286 174.900 -0.376 0.000 1.214 139 G CA -0.555 44.215 45.100 -0.551 0.000 0.839 139 G HN 0.367 nan 8.290 nan 0.000 0.559 140 K N 1.493 121.845 120.400 -0.080 0.000 2.258 140 K HA 0.238 4.557 4.320 -0.001 0.000 0.284 140 K C 0.143 176.769 176.600 0.043 0.000 1.051 140 K CA -0.206 56.072 56.287 -0.015 0.000 0.923 140 K CB 1.824 34.347 32.500 0.038 0.000 1.046 140 K HN 0.290 nan 8.250 nan 0.000 0.474 141 L N 3.258 124.490 121.223 0.015 0.000 2.375 141 L HA 0.191 4.530 4.340 -0.001 0.000 0.271 141 L C 0.504 177.403 176.870 0.048 0.000 1.107 141 L CA 0.054 54.926 54.840 0.053 0.000 0.806 141 L CB 0.769 42.841 42.059 0.022 0.000 1.146 141 L HN 0.808 nan 8.230 nan 0.000 0.447 142 D N -0.884 119.550 120.400 0.056 0.000 3.145 142 D HA 0.012 4.651 4.640 -0.001 0.000 0.345 142 D C 0.398 176.725 176.300 0.045 0.000 1.391 142 D CA -0.630 53.396 54.000 0.044 0.000 0.930 142 D CB 0.396 41.222 40.800 0.045 0.000 1.451 142 D HN 0.399 nan 8.370 nan 0.000 0.555 143 E N -0.163 120.061 120.200 0.040 0.000 2.038 143 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 143 E C 1.110 177.741 176.600 0.052 0.000 1.000 143 E CA 1.308 57.733 56.400 0.041 0.000 0.803 143 E CB 0.068 29.790 29.700 0.036 0.000 0.750 143 E HN 0.343 nan 8.360 nan 0.000 0.448 144 K N -0.328 120.106 120.400 0.056 0.000 2.367 144 K HA 0.129 4.449 4.320 -0.001 0.000 0.194 144 K C 0.017 176.651 176.600 0.057 0.000 1.027 144 K CA -0.016 56.312 56.287 0.070 0.000 1.075 144 K CB 0.487 33.029 32.500 0.070 0.000 0.845 144 K HN 0.016 nan 8.250 nan 0.000 0.529 145 N N 1.500 120.231 118.700 0.051 0.000 2.664 145 N HA 0.055 4.794 4.740 -0.001 0.000 0.257 145 N C -0.242 175.312 175.510 0.072 0.000 1.108 145 N CA 0.070 53.143 53.050 0.038 0.000 0.822 145 N CB 1.819 40.346 38.487 0.066 0.000 1.199 145 N HN 0.060 nan 8.380 nan 0.000 0.529 146 T N -2.215 112.377 114.554 0.063 0.000 3.040 146 T HA 0.355 4.704 4.350 -0.001 0.000 0.266 146 T C 0.561 175.302 174.700 0.069 0.000 1.005 146 T CA 0.011 62.151 62.100 0.067 0.000 0.906 146 T CB 0.058 68.963 68.868 0.062 0.000 1.082 146 T HN 0.192 nan 8.240 nan 0.000 0.531 147 I N 2.619 123.235 120.570 0.075 0.000 2.354 147 I HA 0.447 4.616 4.170 -0.001 0.000 0.292 147 I C -2.660 173.532 176.117 0.125 0.000 0.989 147 I CA -2.959 58.386 61.300 0.075 0.000 1.188 147 I CB 1.427 39.469 38.000 0.070 0.000 1.342 147 I HN -0.153 nan 8.210 nan 0.000 0.457 148 P HA 0.109 nan 4.420 nan 0.000 0.268 148 P C -1.139 176.144 177.300 -0.029 0.000 1.205 148 P CA 0.371 63.465 63.100 -0.010 0.000 0.771 148 P CB 0.359 32.021 31.700 -0.064 0.000 0.858 149 H N -0.872 118.031 119.070 -0.278 0.000 3.046 149 H HA 0.546 5.101 4.556 -0.001 0.000 0.363 149 H C -1.459 173.561 175.328 -0.514 0.000 1.203 149 H CA -0.850 54.935 56.048 -0.438 0.000 1.169 149 H CB 0.676 30.105 29.762 -0.555 0.000 1.851 149 H HN 0.147 nan 8.280 nan 0.000 0.546 150 T N 2.889 117.141 114.554 -0.503 0.000 2.841 150 T HA 0.367 4.716 4.350 -0.001 0.000 0.285 150 T C -0.561 173.852 174.700 -0.478 0.000 0.991 150 T CA -0.556 61.274 62.100 -0.449 0.000 0.966 150 T CB 0.568 69.298 68.868 -0.231 0.000 0.962 150 T HN 0.311 nan 8.240 nan 0.000 0.438 151 F N 3.107 122.969 119.950 -0.146 0.000 2.421 151 F HA 0.457 4.983 4.527 -0.001 0.000 0.358 151 F C 0.286 176.062 175.800 -0.040 0.000 1.115 151 F CA -0.983 56.922 58.000 -0.159 0.000 1.160 151 F CB 0.296 39.147 39.000 -0.248 0.000 1.123 151 F HN 0.205 nan 8.300 nan 0.000 0.508 152 L N 4.000 125.304 121.223 0.135 0.000 2.307 152 L HA 0.404 4.743 4.340 -0.001 0.000 0.284 152 L C -0.294 176.689 176.870 0.187 0.000 1.023 152 L CA -0.640 54.281 54.840 0.135 0.000 0.810 152 L CB 1.698 43.809 42.059 0.086 0.000 1.231 152 L HN 0.632 nan 8.230 nan 0.000 0.423 153 H N 4.285 123.380 119.070 0.041 0.000 2.595 153 H HA 0.419 4.974 4.556 -0.001 0.000 0.313 153 H C -1.443 173.845 175.328 -0.066 0.000 1.023 153 H CA -1.006 54.977 56.048 -0.110 0.000 1.218 153 H CB 1.384 31.088 29.762 -0.096 0.000 1.403 153 H HN 0.295 nan 8.280 nan 0.000 0.477 154 L N 6.777 127.926 121.223 -0.123 0.000 2.307 154 L HA 0.415 4.755 4.340 -0.001 0.000 0.284 154 L C -0.373 176.509 176.870 0.019 0.000 1.023 154 L CA -0.459 54.353 54.840 -0.045 0.000 0.810 154 L CB 1.482 43.462 42.059 -0.131 0.000 1.231 154 L HN 0.599 nan 8.230 nan 0.000 0.423 155 I N 2.773 123.426 120.570 0.139 0.000 2.509 155 I HA 0.445 4.614 4.170 -0.001 0.000 0.293 155 I C 0.257 176.491 176.117 0.195 0.000 1.020 155 I CA -0.935 60.457 61.300 0.152 0.000 1.088 155 I CB 1.852 39.813 38.000 -0.066 0.000 1.267 155 I HN 0.514 nan 8.210 nan 0.000 0.430 156 R N 5.486 125.978 120.500 -0.013 0.000 2.522 156 R HA 0.135 4.475 4.340 -0.001 0.000 0.284 156 R C -0.142 175.974 176.300 -0.306 0.000 1.032 156 R CA 0.063 55.809 56.100 -0.589 0.000 1.049 156 R CB 0.609 30.516 30.300 -0.656 0.000 0.956 156 R HN 0.571 nan 8.270 nan 0.000 0.422 157 K N 0.000 120.205 120.400 -0.325 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.184 56.287 -0.171 0.000 0.838 157 K CB 0.000 32.425 32.500 -0.124 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543