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 3fqz_1_A 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 0.000 174.657 174.700 -0.072 0.000 1.109 1 T CA 0.000 61.977 62.100 -0.205 0.000 1.349 1 T CB 0.000 68.518 68.868 -0.583 0.000 0.612 2 L N 2.729 123.963 121.223 0.018 0.000 2.319 2 L HA 0.834 5.173 4.340 -0.001 0.000 0.281 2 L C -0.688 176.257 176.870 0.125 0.000 1.005 2 L CA 0.186 55.073 54.840 0.079 0.000 0.828 2 L CB 1.314 43.452 42.059 0.131 0.000 1.227 2 L HN 0.746 nan 8.230 nan 0.000 0.415 3 S N 4.854 120.622 115.700 0.113 0.000 2.568 3 S HA 0.652 5.121 4.470 -0.001 0.000 0.293 3 S C -0.381 174.407 174.600 0.314 0.000 1.089 3 S CA -0.600 57.742 58.200 0.235 0.000 0.945 3 S CB 1.734 65.130 63.200 0.327 0.000 1.077 3 S HN 0.517 nan 8.310 nan 0.000 0.485 4 I N 2.118 122.895 120.570 0.345 0.000 2.440 4 I HA 0.370 4.539 4.170 -0.001 0.000 0.294 4 I C -1.030 175.354 176.117 0.445 0.000 0.995 4 I CA -0.583 60.954 61.300 0.394 0.000 1.306 4 I CB 1.206 39.356 38.000 0.250 0.000 1.407 4 I HN 0.330 nan 8.210 nan 0.000 0.501 5 L N 8.445 129.962 121.223 0.489 0.000 2.404 5 L HA 0.699 5.038 4.340 -0.001 0.000 0.272 5 L C -1.225 175.803 176.870 0.263 0.000 0.980 5 L CA -0.364 54.708 54.840 0.386 0.000 0.836 5 L CB 1.478 43.769 42.059 0.386 0.000 1.238 5 L HN 0.379 nan 8.230 nan 0.000 0.408 6 V N 4.073 124.015 119.914 0.046 0.000 3.120 6 V HA 0.934 5.054 4.120 -0.001 0.000 0.303 6 V C -1.266 174.761 176.094 -0.112 0.000 1.238 6 V CA 0.062 62.301 62.300 -0.101 0.000 1.008 6 V CB 2.315 33.788 31.823 -0.584 0.000 1.064 6 V HN 1.043 nan 8.190 nan 0.000 0.434 7 A N 3.854 126.660 122.820 -0.022 0.000 2.318 7 A HA 0.946 5.265 4.320 -0.001 0.000 0.317 7 A C -0.961 176.680 177.584 0.095 0.000 1.159 7 A CA -0.166 51.861 52.037 -0.016 0.000 0.799 7 A CB 0.665 19.762 19.000 0.163 0.000 1.194 7 A HN 1.748 nan 8.150 nan 0.000 0.479 8 H N 0.248 119.252 119.070 -0.109 0.000 2.895 8 H HA 0.729 5.284 4.556 -0.001 0.000 0.373 8 H C -0.646 174.579 175.328 -0.172 0.000 1.174 8 H CA -0.670 55.364 56.048 -0.022 0.000 1.144 8 H CB 1.078 30.821 29.762 -0.032 0.000 1.793 8 H HN 0.511 nan 8.280 nan 0.000 0.551 9 D N 1.360 121.853 120.400 0.155 0.000 2.478 9 D HA 0.026 4.665 4.640 -0.001 0.000 0.274 9 D C 1.139 177.576 176.300 0.229 0.000 1.234 9 D CA -0.760 53.272 54.000 0.054 0.000 1.069 9 D CB 0.523 41.434 40.800 0.186 0.000 1.113 9 D HN 0.605 nan 8.370 nan 0.000 0.571 10 L N -1.351 119.964 121.223 0.152 0.000 2.353 10 L HA -0.130 4.209 4.340 -0.001 0.000 0.220 10 L C 1.771 178.733 176.870 0.155 0.000 1.133 10 L CA 1.187 56.110 54.840 0.138 0.000 0.798 10 L CB -0.444 41.664 42.059 0.082 0.000 0.922 10 L HN 0.366 nan 8.230 nan 0.000 0.445 11 Q N -0.671 119.243 119.800 0.190 0.000 2.172 11 Q HA 0.205 4.544 4.340 -0.001 0.000 0.217 11 Q C 0.063 176.235 176.000 0.288 0.000 0.832 11 Q CA -0.231 55.703 55.803 0.218 0.000 1.010 11 Q CB 0.815 29.705 28.738 0.255 0.000 1.133 11 Q HN 0.212 nan 8.270 nan 0.000 0.489 12 R N -0.956 119.652 120.500 0.180 0.000 3.951 12 R HA -0.138 4.202 4.340 -0.001 0.000 0.352 12 R C -0.444 175.916 176.300 0.099 0.000 1.178 12 R CA 0.284 56.422 56.100 0.062 0.000 0.949 12 R CB -2.209 28.126 30.300 0.058 0.000 1.452 12 R HN 0.042 nan 8.270 nan 0.000 0.540 13 V N 2.188 122.067 119.914 -0.058 0.000 2.599 13 V HA -0.053 4.066 4.120 -0.001 0.000 0.300 13 V C 1.835 177.968 176.094 0.064 0.000 1.034 13 V CA 1.451 63.540 62.300 -0.352 0.000 1.115 13 V CB 0.681 32.398 31.823 -0.176 0.000 0.934 13 V HN 0.379 nan 8.190 nan 0.000 0.485 14 I N 1.665 122.218 120.570 -0.029 0.000 4.288 14 I HA 0.671 4.841 4.170 -0.001 0.000 0.331 14 I C 0.713 176.722 176.117 -0.180 0.000 1.322 14 I CA 0.282 61.624 61.300 0.070 0.000 1.149 14 I CB 0.809 38.932 38.000 0.205 0.000 1.112 14 I HN 0.619 nan 8.210 nan 0.000 0.403 15 G N 0.931 109.620 108.800 -0.186 0.000 2.698 15 G HA2 0.565 4.524 3.960 -0.001 0.000 0.293 15 G HA3 0.565 4.524 3.960 -0.001 0.000 0.293 15 G C -2.198 172.691 174.900 -0.019 0.000 1.437 15 G CA -0.490 44.504 45.100 -0.177 0.000 0.852 15 G HN 0.098 nan 8.290 nan 0.000 0.499 16 F N 0.596 120.432 119.950 -0.190 0.000 2.607 16 F HA 0.472 4.998 4.527 -0.001 0.000 0.322 16 F C 0.355 176.104 175.800 -0.085 0.000 1.176 16 F CA -0.467 57.470 58.000 -0.104 0.000 0.977 16 F CB 1.702 40.656 39.000 -0.076 0.000 1.242 16 F HN 0.742 nan 8.300 nan 0.000 0.465 17 E N 4.690 124.479 120.200 -0.686 0.000 2.228 17 E HA -0.332 4.017 4.350 -0.001 0.000 0.213 17 E C -0.091 176.344 176.600 -0.275 0.000 1.282 17 E CA 0.886 56.952 56.400 -0.557 0.000 0.707 17 E CB -0.999 28.244 29.700 -0.762 0.000 1.150 17 E HN 0.799 nan 8.360 nan 0.000 0.362 18 N N -0.679 117.904 118.700 -0.195 0.000 2.878 18 N HA -0.185 4.554 4.740 -0.001 0.000 0.247 18 N C -0.629 174.800 175.510 -0.135 0.000 1.021 18 N CA 1.871 54.838 53.050 -0.138 0.000 0.873 18 N CB -0.630 37.786 38.487 -0.118 0.000 1.128 18 N HN 0.601 nan 8.380 nan 0.000 0.571 19 Q N -0.477 119.234 119.800 -0.148 0.000 2.451 19 Q HA 0.537 4.876 4.340 -0.001 0.000 0.281 19 Q C -0.215 175.636 176.000 -0.249 0.000 1.099 19 Q CA -0.907 54.799 55.803 -0.161 0.000 0.806 19 Q CB 1.886 30.556 28.738 -0.113 0.000 1.419 19 Q HN 0.132 nan 8.270 nan 0.000 0.427 20 L N 2.491 123.504 121.223 -0.350 0.000 2.455 20 L HA 0.078 4.417 4.340 -0.001 0.000 0.272 20 L C -1.586 174.864 176.870 -0.700 0.000 1.174 20 L CA -1.107 53.327 54.840 -0.678 0.000 0.869 20 L CB 0.198 41.828 42.059 -0.716 0.000 1.130 20 L HN 0.454 nan 8.230 nan 0.000 0.474 21 P HA -0.059 nan 4.420 nan 0.000 0.229 21 P C -0.925 176.147 177.300 -0.380 0.000 1.160 21 P CA 0.633 63.419 63.100 -0.525 0.000 0.777 21 P CB 0.137 31.562 31.700 -0.458 0.000 0.814 22 W N -1.946 119.147 121.300 -0.345 0.000 2.850 22 W HA 0.581 5.240 4.660 -0.001 0.000 0.349 22 W C -0.593 175.885 176.519 -0.068 0.000 1.133 22 W CA -1.039 56.157 57.345 -0.249 0.000 1.117 22 W CB 0.244 29.387 29.460 -0.529 0.000 1.442 22 W HN -0.242 nan 8.180 nan 0.000 0.575 23 H N 2.255 121.452 119.070 0.212 0.000 2.638 23 H HA 0.518 5.073 4.556 -0.001 0.000 0.317 23 H C -1.708 173.698 175.328 0.130 0.000 1.006 23 H CA -0.672 55.453 56.048 0.127 0.000 1.222 23 H CB 1.591 31.398 29.762 0.075 0.000 1.419 23 H HN 0.541 nan 8.280 nan 0.000 0.489 24 L N 9.225 130.368 121.223 -0.135 0.000 2.489 24 L HA 0.308 4.647 4.340 -0.001 0.000 0.257 24 L C -2.139 174.630 176.870 -0.169 0.000 1.215 24 L CA -1.598 53.165 54.840 -0.128 0.000 0.915 24 L CB 1.603 43.548 42.059 -0.190 0.000 1.146 24 L HN 0.446 nan 8.230 nan 0.000 0.494 25 P HA -0.111 nan 4.420 nan 0.000 0.216 25 P C 0.943 178.239 177.300 -0.006 0.000 1.150 25 P CA 1.195 64.249 63.100 -0.077 0.000 0.843 25 P CB 0.305 32.015 31.700 0.016 0.000 0.787 26 N N -0.582 118.130 118.700 0.020 0.000 2.149 26 N HA -0.173 4.566 4.740 -0.001 0.000 0.188 26 N C 1.514 177.133 175.510 0.182 0.000 1.019 26 N CA 1.486 54.608 53.050 0.120 0.000 0.857 26 N CB -0.997 37.633 38.487 0.239 0.000 0.997 26 N HN 0.239 nan 8.380 nan 0.000 0.426 27 D N 0.201 120.670 120.400 0.115 0.000 2.149 27 D HA 0.011 4.650 4.640 -0.001 0.000 0.201 27 D C 1.983 178.385 176.300 0.171 0.000 0.972 27 D CA 0.472 54.607 54.000 0.225 0.000 0.835 27 D CB 0.026 40.882 40.800 0.094 0.000 0.966 27 D HN 0.141 nan 8.370 nan 0.000 0.476 28 L N 0.110 121.374 121.223 0.070 0.000 2.083 28 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 28 L C 2.487 179.374 176.870 0.028 0.000 1.083 28 L CA 1.050 55.915 54.840 0.042 0.000 0.752 28 L CB -0.446 41.610 42.059 -0.006 0.000 0.899 28 L HN 0.054 nan 8.230 nan 0.000 0.433 29 K N -0.758 119.660 120.400 0.030 0.000 2.057 29 K HA -0.241 4.079 4.320 -0.001 0.000 0.207 29 K C 2.116 178.698 176.600 -0.030 0.000 1.049 29 K CA 1.600 57.887 56.287 -0.001 0.000 0.931 29 K CB -0.324 32.182 32.500 0.010 0.000 0.714 29 K HN 0.282 nan 8.250 nan 0.000 0.440 30 H N 1.032 120.025 119.070 -0.129 0.000 2.319 30 H HA -0.106 4.449 4.556 -0.001 0.000 0.299 30 H C 1.827 177.038 175.328 -0.196 0.000 1.092 30 H CA 1.774 57.678 56.048 -0.239 0.000 1.302 30 H CB -0.249 29.335 29.762 -0.297 0.000 1.373 30 H HN -0.110 nan 8.280 nan 0.000 0.497 31 V N 0.921 120.752 119.914 -0.138 0.000 2.287 31 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 31 V C 2.583 178.516 176.094 -0.270 0.000 1.053 31 V CA 2.326 64.507 62.300 -0.199 0.000 1.027 31 V CB -0.621 31.228 31.823 0.043 0.000 0.646 31 V HN 0.464 nan 8.190 nan 0.000 0.447 32 K N 0.223 120.521 120.400 -0.170 0.000 2.063 32 K HA -0.261 4.058 4.320 -0.001 0.000 0.208 32 K C 2.331 178.815 176.600 -0.193 0.000 1.048 32 K CA 1.969 58.159 56.287 -0.161 0.000 0.928 32 K CB -0.191 32.251 32.500 -0.096 0.000 0.713 32 K HN 0.374 nan 8.250 nan 0.000 0.442 33 K N 0.597 120.872 120.400 -0.209 0.000 2.057 33 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 33 K C 2.184 178.628 176.600 -0.260 0.000 1.049 33 K CA 1.244 57.410 56.287 -0.202 0.000 0.931 33 K CB -0.036 32.349 32.500 -0.192 0.000 0.714 33 K HN 0.167 nan 8.250 nan 0.000 0.440 34 L N 0.386 121.340 121.223 -0.449 0.000 2.072 34 L HA -0.120 4.219 4.340 -0.001 0.000 0.205 34 L C 2.344 178.891 176.870 -0.540 0.000 1.079 34 L CA 1.511 55.995 54.840 -0.593 0.000 0.752 34 L CB -0.164 41.295 42.059 -0.999 0.000 0.906 34 L HN 0.305 nan 8.230 nan 0.000 0.436 35 S N -3.235 112.134 115.700 -0.552 0.000 2.511 35 S HA 0.064 4.533 4.470 -0.001 0.000 0.214 35 S C 0.916 175.442 174.600 -0.124 0.000 0.997 35 S CA -0.371 57.559 58.200 -0.450 0.000 0.908 35 S CB -0.223 62.571 63.200 -0.677 0.000 0.803 35 S HN 0.150 nan 8.310 nan 0.000 0.504 36 T N 2.782 117.250 114.554 -0.144 0.000 2.908 36 T HA 0.446 4.795 4.350 -0.001 0.000 0.301 36 T C 1.317 175.882 174.700 -0.225 0.000 1.019 36 T CA 1.082 63.096 62.100 -0.144 0.000 1.152 36 T CB 0.272 69.064 68.868 -0.127 0.000 0.966 36 T HN 0.985 nan 8.240 nan 0.000 0.540 37 G N 2.409 111.058 108.800 -0.251 0.000 2.162 37 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.260 37 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.260 37 G C 0.061 174.633 174.900 -0.546 0.000 0.976 37 G CA 0.710 45.579 45.100 -0.386 0.000 0.655 37 G HN 0.859 nan 8.290 nan 0.000 0.533 38 H N -1.027 118.048 119.070 0.008 0.000 3.878 38 H HA 0.779 5.334 4.556 -0.001 0.000 0.332 38 H C -0.116 175.236 175.328 0.040 0.000 1.613 38 H CA -0.020 56.067 56.048 0.065 0.000 1.413 38 H CB 0.942 30.811 29.762 0.178 0.000 1.066 38 H HN 0.137 nan 8.280 nan 0.000 0.797 39 T N 1.572 116.269 114.554 0.239 0.000 2.848 39 T HA 0.455 4.804 4.350 -0.001 0.000 0.285 39 T C -0.870 173.902 174.700 0.119 0.000 0.995 39 T CA -0.735 61.432 62.100 0.110 0.000 0.970 39 T CB 0.803 69.718 68.868 0.077 0.000 0.976 39 T HN 0.181 nan 8.240 nan 0.000 0.441 40 L N 2.821 124.039 121.223 -0.008 0.000 2.307 40 L HA 0.725 5.064 4.340 -0.001 0.000 0.284 40 L C -0.627 176.241 176.870 -0.002 0.000 1.023 40 L CA -1.110 53.694 54.840 -0.061 0.000 0.810 40 L CB 1.694 43.529 42.059 -0.373 0.000 1.231 40 L HN 0.321 nan 8.230 nan 0.000 0.423 41 V N 4.750 124.704 119.914 0.068 0.000 2.448 41 V HA 0.551 4.670 4.120 -0.001 0.000 0.295 41 V C 0.019 176.161 176.094 0.079 0.000 1.025 41 V CA -0.465 61.857 62.300 0.037 0.000 0.859 41 V CB 1.643 33.471 31.823 0.008 0.000 0.988 41 V HN 0.805 nan 8.190 nan 0.000 0.431 42 M N 3.350 122.977 119.600 0.044 0.000 2.550 42 M HA 0.853 5.332 4.480 -0.001 0.000 0.292 42 M C 0.105 176.384 176.300 -0.035 0.000 1.221 42 M CA -0.546 54.783 55.300 0.049 0.000 0.873 42 M CB 2.155 34.873 32.600 0.196 0.000 1.727 42 M HN 0.590 nan 8.290 nan 0.000 0.459 43 G N 1.007 109.764 108.800 -0.070 0.000 2.606 43 G HA2 0.191 4.150 3.960 -0.001 0.000 0.252 43 G HA3 0.191 4.150 3.960 -0.001 0.000 0.252 43 G C 0.466 175.329 174.900 -0.061 0.000 1.206 43 G CA -0.501 44.544 45.100 -0.091 0.000 0.861 43 G HN 0.933 nan 8.290 nan 0.000 0.561 44 R N 0.362 120.793 120.500 -0.115 0.000 2.091 44 R HA -0.081 4.259 4.340 -0.001 0.000 0.238 44 R C 2.235 178.554 176.300 0.031 0.000 1.136 44 R CA 1.649 57.676 56.100 -0.121 0.000 0.959 44 R CB -0.360 29.813 30.300 -0.211 0.000 0.856 44 R HN 0.634 nan 8.270 nan 0.000 0.437 45 K N -0.729 119.672 120.400 0.002 0.000 2.097 45 K HA -0.055 4.264 4.320 -0.001 0.000 0.205 45 K C 2.093 178.700 176.600 0.011 0.000 1.050 45 K CA 1.812 58.105 56.287 0.011 0.000 0.938 45 K CB -0.118 32.374 32.500 -0.014 0.000 0.718 45 K HN 0.188 nan 8.250 nan 0.000 0.442 46 T N 1.309 115.868 114.554 0.008 0.000 2.708 46 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 46 T C 1.474 176.216 174.700 0.070 0.000 1.037 46 T CA 1.310 63.414 62.100 0.008 0.000 1.146 46 T CB -0.353 68.508 68.868 -0.012 0.000 0.865 46 T HN 0.228 nan 8.240 nan 0.000 0.435 47 F N 2.202 122.163 119.950 0.018 0.000 2.095 47 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 47 F C 2.386 178.229 175.800 0.071 0.000 1.104 47 F CA 1.301 59.340 58.000 0.065 0.000 1.232 47 F CB -0.066 38.985 39.000 0.085 0.000 0.987 47 F HN 0.012 nan 8.300 nan 0.000 0.475 48 E N 0.248 120.444 120.200 -0.008 0.000 2.268 48 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 48 E C 2.410 178.916 176.600 -0.157 0.000 0.995 48 E CA 1.167 57.508 56.400 -0.098 0.000 0.836 48 E CB -0.585 29.166 29.700 0.084 0.000 0.763 48 E HN 0.567 nan 8.360 nan 0.000 0.491 49 S N 0.990 116.616 115.700 -0.124 0.000 2.402 49 S HA -0.107 4.363 4.470 -0.001 0.000 0.229 49 S C 2.196 176.705 174.600 -0.152 0.000 1.021 49 S CA 1.004 59.132 58.200 -0.120 0.000 0.974 49 S CB -0.576 62.564 63.200 -0.100 0.000 0.800 49 S HN 0.455 nan 8.310 nan 0.000 0.484 50 I N -2.079 118.368 120.570 -0.206 0.000 2.585 50 I HA 0.437 4.606 4.170 -0.001 0.000 0.254 50 I C 2.079 178.022 176.117 -0.291 0.000 1.129 50 I CA 0.817 61.996 61.300 -0.202 0.000 1.455 50 I CB -0.772 37.159 38.000 -0.115 0.000 1.111 50 I HN 0.439 nan 8.210 nan 0.000 0.433 51 G N 1.413 109.892 108.800 -0.534 0.000 2.299 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.237 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.237 51 G C 0.238 174.872 174.900 -0.444 0.000 1.027 51 G CA 0.388 45.209 45.100 -0.465 0.000 0.619 51 G HN 0.520 nan 8.290 nan 0.000 0.513 52 K N 0.818 121.001 120.400 -0.361 0.000 2.502 52 K HA 0.509 4.829 4.320 -0.001 0.000 0.257 52 K C -2.826 173.846 176.600 0.120 0.000 0.938 52 K CA -1.869 54.395 56.287 -0.038 0.000 0.819 52 K CB 3.235 35.729 32.500 -0.010 0.000 1.333 52 K HN 0.027 nan 8.250 nan 0.000 0.434 53 P HA 0.086 nan 4.420 nan 0.000 0.272 53 P C -0.603 176.757 177.300 0.100 0.000 1.223 53 P CA -0.213 63.048 63.100 0.269 0.000 0.784 53 P CB 0.636 32.445 31.700 0.181 0.000 0.923 54 L N 3.776 125.027 121.223 0.046 0.000 2.331 54 L HA 0.291 4.630 4.340 -0.001 0.000 0.278 54 L C -1.656 175.193 176.870 -0.034 0.000 1.106 54 L CA -1.992 52.837 54.840 -0.017 0.000 0.824 54 L CB 0.681 42.692 42.059 -0.080 0.000 1.142 54 L HN 0.262 nan 8.230 nan 0.000 0.443 55 P HA 0.071 nan 4.420 nan 0.000 0.272 55 P C -0.603 176.664 177.300 -0.056 0.000 1.230 55 P CA -0.153 62.926 63.100 -0.035 0.000 0.788 55 P CB 0.420 32.103 31.700 -0.028 0.000 0.949 56 N N -1.336 117.332 118.700 -0.054 0.000 2.776 56 N HA -0.193 4.546 4.740 -0.001 0.000 0.250 56 N C 0.077 175.535 175.510 -0.087 0.000 1.112 56 N CA 0.526 53.536 53.050 -0.067 0.000 0.733 56 N CB -1.019 37.427 38.487 -0.070 0.000 1.097 56 N HN 0.671 nan 8.380 nan 0.000 0.558 57 R N -1.159 119.294 120.500 -0.079 0.000 2.728 57 R HA 0.422 4.761 4.340 -0.001 0.000 0.274 57 R C -1.519 174.746 176.300 -0.058 0.000 1.030 57 R CA -1.022 55.031 56.100 -0.080 0.000 0.876 57 R CB 1.116 31.355 30.300 -0.102 0.000 1.259 57 R HN -0.029 nan 8.270 nan 0.000 0.468 58 R N 1.511 121.986 120.500 -0.041 0.000 2.340 58 R HA 0.222 4.562 4.340 -0.001 0.000 0.300 58 R C -0.888 175.385 176.300 -0.045 0.000 1.069 58 R CA -0.162 55.918 56.100 -0.033 0.000 0.984 58 R CB 0.550 30.841 30.300 -0.015 0.000 1.003 58 R HN 0.587 nan 8.270 nan 0.000 0.459 59 N N 3.399 122.071 118.700 -0.046 0.000 2.469 59 N HA 0.186 4.925 4.740 -0.001 0.000 0.253 59 N C -1.096 174.372 175.510 -0.071 0.000 0.970 59 N CA -0.355 52.665 53.050 -0.050 0.000 0.940 59 N CB 2.255 40.733 38.487 -0.015 0.000 1.128 59 N HN 0.181 nan 8.380 nan 0.000 0.503 60 V N 2.916 122.789 119.914 -0.069 0.000 2.417 60 V HA 0.349 4.468 4.120 -0.001 0.000 0.291 60 V C 0.126 176.149 176.094 -0.118 0.000 1.024 60 V CA -0.709 61.535 62.300 -0.093 0.000 0.861 60 V CB 1.941 33.720 31.823 -0.074 0.000 0.985 60 V HN 0.273 nan 8.190 nan 0.000 0.436 61 V N 6.046 125.848 119.914 -0.188 0.000 2.417 61 V HA 0.434 4.554 4.120 -0.001 0.000 0.291 61 V C -0.333 175.586 176.094 -0.292 0.000 1.024 61 V CA -0.650 61.497 62.300 -0.254 0.000 0.861 61 V CB 1.750 33.324 31.823 -0.415 0.000 0.985 61 V HN 0.670 nan 8.190 nan 0.000 0.436 62 L N 5.287 126.365 121.223 -0.242 0.000 2.265 62 L HA 0.788 5.127 4.340 -0.001 0.000 0.288 62 L C -0.039 176.683 176.870 -0.247 0.000 1.058 62 L CA 1.004 55.710 54.840 -0.224 0.000 0.809 62 L CB 1.257 43.227 42.059 -0.148 0.000 1.179 62 L HN 0.848 nan 8.230 nan 0.000 0.429 63 T N 1.294 115.709 114.554 -0.233 0.000 2.889 63 T HA 0.333 4.683 4.350 -0.001 0.000 0.315 63 T C 0.607 175.345 174.700 0.063 0.000 1.291 63 T CA 0.087 62.087 62.100 -0.168 0.000 1.028 63 T CB 1.327 69.963 68.868 -0.387 0.000 1.235 63 T HN 0.672 nan 8.240 nan 0.000 0.491 64 S N 1.510 117.240 115.700 0.051 0.000 2.558 64 S HA 0.137 4.607 4.470 -0.001 0.000 0.217 64 S C 0.435 175.068 174.600 0.056 0.000 0.975 64 S CA 0.006 58.251 58.200 0.076 0.000 0.912 64 S CB -0.107 63.105 63.200 0.019 0.000 0.776 64 S HN 0.689 nan 8.310 nan 0.000 0.526 65 D N 3.201 123.657 120.400 0.092 0.000 2.344 65 D HA 0.136 4.775 4.640 -0.001 0.000 0.253 65 D C 1.370 177.770 176.300 0.167 0.000 1.255 65 D CA 0.349 54.418 54.000 0.114 0.000 0.894 65 D CB 1.391 42.291 40.800 0.166 0.000 1.067 65 D HN 0.360 nan 8.370 nan 0.000 0.492 66 T N 0.039 114.611 114.554 0.028 0.000 3.072 66 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 66 T C 1.520 176.270 174.700 0.083 0.000 1.127 66 T CA 0.470 62.555 62.100 -0.025 0.000 1.107 66 T CB 0.089 68.890 68.868 -0.112 0.000 0.910 66 T HN 0.149 nan 8.240 nan 0.000 0.513 67 S N 0.240 116.006 115.700 0.109 0.000 2.524 67 S HA 0.318 4.788 4.470 -0.001 0.000 0.216 67 S C 0.212 174.884 174.600 0.120 0.000 0.987 67 S CA -0.760 57.495 58.200 0.090 0.000 0.909 67 S CB -0.416 62.819 63.200 0.058 0.000 0.781 67 S HN 0.618 nan 8.310 nan 0.000 0.521 68 F N 4.052 124.031 119.950 0.049 0.000 2.593 68 F HA 0.138 4.664 4.527 -0.001 0.000 0.393 68 F C 0.407 176.210 175.800 0.005 0.000 1.037 68 F CA 0.396 58.414 58.000 0.030 0.000 1.195 68 F CB 0.204 39.223 39.000 0.031 0.000 1.034 68 F HN 0.018 nan 8.300 nan 0.000 0.552 69 N N 5.316 123.721 118.700 -0.491 0.000 2.542 69 N HA 0.375 5.114 4.740 -0.001 0.000 0.288 69 N C -2.107 173.138 175.510 -0.442 0.000 1.115 69 N CA -0.299 52.560 53.050 -0.319 0.000 0.924 69 N CB 1.943 40.348 38.487 -0.136 0.000 1.526 69 N HN 0.379 nan 8.380 nan 0.000 0.515 70 V N 1.969 121.668 119.914 -0.359 0.000 2.760 70 V HA 0.309 4.428 4.120 -0.001 0.000 0.309 70 V C 0.178 176.204 176.094 -0.113 0.000 1.077 70 V CA -0.942 61.214 62.300 -0.241 0.000 0.910 70 V CB 1.958 33.629 31.823 -0.253 0.000 1.008 70 V HN 0.611 nan 8.190 nan 0.000 0.424 71 E N 2.762 122.927 120.200 -0.058 0.000 2.480 71 E HA 0.291 4.640 4.350 -0.001 0.000 0.258 71 E C 1.173 177.768 176.600 -0.009 0.000 0.984 71 E CA 1.185 57.568 56.400 -0.028 0.000 0.930 71 E CB 0.282 29.974 29.700 -0.013 0.000 0.936 71 E HN 1.218 nan 8.360 nan 0.000 0.466 72 G N 2.777 111.566 108.800 -0.018 0.000 2.136 72 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.242 72 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.242 72 G C -0.185 174.699 174.900 -0.028 0.000 0.989 72 G CA 0.134 45.227 45.100 -0.011 0.000 0.682 72 G HN 0.501 nan 8.290 nan 0.000 0.522 73 V N 0.903 120.778 119.914 -0.064 0.000 2.588 73 V HA 0.515 4.634 4.120 -0.001 0.000 0.304 73 V C -0.781 175.263 176.094 -0.083 0.000 1.042 73 V CA -1.152 61.081 62.300 -0.113 0.000 0.877 73 V CB 1.975 33.646 31.823 -0.252 0.000 0.996 73 V HN 0.216 nan 8.190 nan 0.000 0.425 74 D N 3.090 123.442 120.400 -0.080 0.000 2.210 74 D HA 0.490 5.130 4.640 -0.001 0.000 0.249 74 D C -0.376 175.866 176.300 -0.097 0.000 1.078 74 D CA -0.082 53.877 54.000 -0.070 0.000 0.875 74 D CB 2.313 43.077 40.800 -0.059 0.000 1.175 74 D HN 0.233 nan 8.370 nan 0.000 0.440 75 V N 3.079 122.933 119.914 -0.099 0.000 2.483 75 V HA 0.503 4.623 4.120 -0.001 0.000 0.295 75 V C 0.477 176.387 176.094 -0.306 0.000 1.035 75 V CA -0.779 61.408 62.300 -0.190 0.000 0.896 75 V CB 1.350 33.108 31.823 -0.109 0.000 0.986 75 V HN 0.402 nan 8.190 nan 0.000 0.447 76 I N 0.500 120.836 120.570 -0.391 0.000 2.892 76 I HA 0.612 4.782 4.170 -0.001 0.000 0.306 76 I C 0.110 175.921 176.117 -0.510 0.000 1.078 76 I CA -0.582 60.492 61.300 -0.377 0.000 1.032 76 I CB 2.397 40.283 38.000 -0.189 0.000 1.229 76 I HN 0.505 nan 8.210 nan 0.000 0.435 77 H N 1.735 120.776 119.070 -0.047 0.000 3.058 77 H HA 0.381 4.937 4.556 -0.001 0.000 0.266 77 H C -0.147 175.158 175.328 -0.038 0.000 1.135 77 H CA 0.029 56.050 56.048 -0.045 0.000 1.174 77 H CB 1.066 30.812 29.762 -0.026 0.000 1.581 77 H HN 0.675 nan 8.280 nan 0.000 0.553 78 S N -0.194 115.527 115.700 0.034 0.000 2.546 78 S HA 0.334 4.803 4.470 -0.001 0.000 0.274 78 S C 1.056 175.640 174.600 -0.027 0.000 1.121 78 S CA -0.629 57.582 58.200 0.019 0.000 0.887 78 S CB 1.141 64.366 63.200 0.043 0.000 1.094 78 S HN 0.073 nan 8.310 nan 0.000 0.474 79 I N 2.500 123.056 120.570 -0.023 0.000 2.208 79 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 79 I C 2.047 178.097 176.117 -0.112 0.000 1.097 79 I CA 1.107 62.364 61.300 -0.071 0.000 1.363 79 I CB -0.108 37.887 38.000 -0.008 0.000 1.051 79 I HN 0.662 nan 8.210 nan 0.000 0.413 80 E N 0.679 120.904 120.200 0.041 0.000 2.209 80 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 80 E C 1.629 178.275 176.600 0.077 0.000 0.993 80 E CA 1.106 57.606 56.400 0.167 0.000 0.819 80 E CB -0.480 29.316 29.700 0.160 0.000 0.745 80 E HN 0.520 nan 8.360 nan 0.000 0.477 81 D N 0.502 120.895 120.400 -0.012 0.000 2.218 81 D HA -0.106 4.534 4.640 -0.001 0.000 0.204 81 D C 2.050 178.297 176.300 -0.088 0.000 0.976 81 D CA 0.466 54.448 54.000 -0.030 0.000 0.853 81 D CB -0.198 40.576 40.800 -0.044 0.000 0.939 81 D HN 0.264 nan 8.370 nan 0.000 0.481 82 I N 0.242 120.677 120.570 -0.225 0.000 2.208 82 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 82 I C 1.802 177.780 176.117 -0.232 0.000 1.097 82 I CA 1.037 62.160 61.300 -0.294 0.000 1.363 82 I CB -0.317 37.408 38.000 -0.459 0.000 1.051 82 I HN 0.015 nan 8.210 nan 0.000 0.413 83 Y N 0.529 120.839 120.300 0.017 0.000 2.574 83 Y HA -0.125 4.424 4.550 -0.001 0.000 0.294 83 Y C 2.267 178.174 175.900 0.012 0.000 1.142 83 Y CA 0.456 58.566 58.100 0.016 0.000 1.314 83 Y CB -0.549 37.921 38.460 0.016 0.000 0.991 83 Y HN 0.257 nan 8.280 nan 0.000 0.555 84 Q N 0.058 119.924 119.800 0.109 0.000 2.360 84 Q HA 0.184 4.523 4.340 -0.001 0.000 0.202 84 Q C 0.104 176.128 176.000 0.040 0.000 0.915 84 Q CA 0.206 56.051 55.803 0.070 0.000 0.943 84 Q CB 0.270 29.040 28.738 0.053 0.000 1.064 84 Q HN 0.444 nan 8.270 nan 0.000 0.511 85 L N 4.212 125.451 121.223 0.026 0.000 2.360 85 L HA 0.198 4.537 4.340 -0.001 0.000 0.276 85 L C -1.829 175.060 176.870 0.033 0.000 1.121 85 L CA -1.491 53.359 54.840 0.016 0.000 0.845 85 L CB 0.137 42.195 42.059 -0.002 0.000 1.143 85 L HN -0.081 nan 8.230 nan 0.000 0.452 86 P HA 0.386 nan 4.420 nan 0.000 0.277 86 P C 0.238 177.571 177.300 0.054 0.000 1.240 86 P CA 0.192 63.316 63.100 0.039 0.000 0.798 86 P CB 1.503 33.222 31.700 0.033 0.000 0.979 87 G N 0.712 109.547 108.800 0.058 0.000 2.545 87 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.216 87 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.216 87 G C -1.003 173.953 174.900 0.092 0.000 1.314 87 G CA -0.421 44.735 45.100 0.093 0.000 0.906 87 G HN 0.920 nan 8.290 nan 0.000 0.563 88 H N -0.457 118.609 119.070 -0.006 0.000 2.800 88 H HA 0.504 5.060 4.556 -0.000 0.000 0.291 88 H C -0.100 175.099 175.328 -0.215 0.000 1.076 88 H CA -0.456 55.465 56.048 -0.212 0.000 1.452 88 H CB 0.613 30.104 29.762 -0.452 0.000 1.461 88 H HN 0.407 nan 8.280 nan 0.000 0.488 89 V N 7.221 127.122 119.914 -0.021 0.000 2.417 89 V HA 0.179 4.298 4.120 -0.001 0.000 0.291 89 V C -0.674 175.299 176.094 -0.202 0.000 1.024 89 V CA -0.542 61.726 62.300 -0.053 0.000 0.861 89 V CB 1.017 32.848 31.823 0.013 0.000 0.985 89 V HN 0.608 nan 8.190 nan 0.000 0.436 90 F N 4.826 124.788 119.950 0.020 0.000 2.388 90 F HA 0.518 5.045 4.527 -0.001 0.000 0.358 90 F C 0.301 176.190 175.800 0.148 0.000 1.122 90 F CA -0.845 57.195 58.000 0.066 0.000 1.056 90 F CB 1.256 40.239 39.000 -0.028 0.000 1.155 90 F HN 0.217 nan 8.300 nan 0.000 0.461 91 I N 4.638 125.427 120.570 0.366 0.000 2.505 91 I HA -0.082 4.088 4.170 -0.001 0.000 0.287 91 I C 0.597 177.025 176.117 0.518 0.000 1.104 91 I CA 0.605 62.111 61.300 0.342 0.000 1.387 91 I CB -0.311 37.886 38.000 0.328 0.000 1.404 91 I HN 0.753 nan 8.210 nan 0.000 0.528 92 F N 4.342 124.373 119.950 0.135 0.000 2.717 92 F HA 0.445 4.971 4.527 -0.001 0.000 0.297 92 F C 1.026 176.831 175.800 0.007 0.000 1.113 92 F CA 0.464 58.554 58.000 0.151 0.000 1.319 92 F CB 0.982 40.032 39.000 0.082 0.000 1.097 92 F HN 0.590 nan 8.300 nan 0.000 0.595 93 G N -0.125 108.405 108.800 -0.450 0.000 2.353 93 G HA2 0.339 4.298 3.960 -0.001 0.000 0.308 93 G HA3 0.339 4.298 3.960 -0.001 0.000 0.308 93 G C -0.757 173.832 174.900 -0.518 0.000 1.418 93 G CA -0.496 44.114 45.100 -0.817 0.000 0.966 93 G HN 0.355 nan 8.290 nan 0.000 0.638 94 G N -1.409 107.152 108.800 -0.398 0.000 3.019 94 G HA2 0.488 4.447 3.960 -0.001 0.000 0.152 94 G HA3 0.488 4.447 3.960 -0.001 0.000 0.152 94 G C 1.057 175.830 174.900 -0.212 0.000 1.320 94 G CA 1.010 45.933 45.100 -0.295 0.000 1.013 94 G HN 0.900 nan 8.290 nan 0.000 0.593 95 Q N -0.930 118.904 119.800 0.058 0.000 2.061 95 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 95 Q C 2.445 178.492 176.000 0.078 0.000 0.984 95 Q CA 2.522 58.430 55.803 0.174 0.000 0.846 95 Q CB -0.568 28.276 28.738 0.177 0.000 0.902 95 Q HN 0.506 nan 8.270 nan 0.000 0.421 96 T N 1.427 115.987 114.554 0.009 0.000 2.684 96 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 96 T C 1.702 176.386 174.700 -0.027 0.000 1.036 96 T CA 1.309 63.406 62.100 -0.005 0.000 1.148 96 T CB -0.332 68.526 68.868 -0.017 0.000 0.863 96 T HN 0.223 nan 8.240 nan 0.000 0.436 97 L N 0.416 121.576 121.223 -0.104 0.000 2.046 97 L HA 0.055 4.394 4.340 -0.001 0.000 0.208 97 L C 1.933 178.781 176.870 -0.037 0.000 1.077 97 L CA 1.598 56.365 54.840 -0.121 0.000 0.747 97 L CB -0.945 40.984 42.059 -0.216 0.000 0.896 97 L HN 0.136 nan 8.230 nan 0.000 0.432 98 F N 0.474 120.438 119.950 0.022 0.000 2.126 98 F HA -0.205 4.322 4.527 -0.001 0.000 0.299 98 F C 2.511 178.246 175.800 -0.109 0.000 1.096 98 F CA 1.521 59.502 58.000 -0.032 0.000 1.255 98 F CB -1.004 37.953 39.000 -0.072 0.000 0.997 98 F HN 0.232 nan 8.300 nan 0.000 0.479 99 E N -0.103 120.151 120.200 0.090 0.000 2.110 99 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 99 E C 1.986 178.611 176.600 0.042 0.000 0.988 99 E CA 1.464 57.879 56.400 0.026 0.000 0.804 99 E CB -0.275 29.439 29.700 0.023 0.000 0.745 99 E HN 0.533 nan 8.360 nan 0.000 0.458 100 E N -0.473 119.757 120.200 0.050 0.000 2.274 100 E HA -0.074 4.276 4.350 -0.001 0.000 0.194 100 E C 1.541 178.192 176.600 0.085 0.000 0.996 100 E CA 0.622 57.054 56.400 0.054 0.000 0.840 100 E CB 0.225 29.944 29.700 0.032 0.000 0.772 100 E HN 0.202 nan 8.360 nan 0.000 0.491 101 M N -0.425 119.241 119.600 0.111 0.000 2.379 101 M HA 0.159 4.638 4.480 -0.001 0.000 0.265 101 M C 2.002 178.410 176.300 0.180 0.000 1.095 101 M CA 0.124 55.515 55.300 0.151 0.000 1.075 101 M CB -0.048 32.649 32.600 0.162 0.000 1.443 101 M HN 0.097 nan 8.290 nan 0.000 0.519 102 I N 1.335 121.993 120.570 0.146 0.000 2.264 102 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 102 I C 1.122 177.379 176.117 0.233 0.000 1.111 102 I CA 1.654 63.044 61.300 0.151 0.000 1.382 102 I CB 0.087 38.087 38.000 -0.001 0.000 1.060 102 I HN 0.149 nan 8.210 nan 0.000 0.418 103 D N 0.717 121.220 120.400 0.171 0.000 2.363 103 D HA -0.069 4.570 4.640 -0.001 0.000 0.226 103 D C 1.683 178.066 176.300 0.138 0.000 1.020 103 D CA 0.576 54.664 54.000 0.148 0.000 0.892 103 D CB 0.111 40.968 40.800 0.095 0.000 0.900 103 D HN 0.394 nan 8.370 nan 0.000 0.531 104 K N 0.102 120.609 120.400 0.178 0.000 2.370 104 K HA 0.110 4.429 4.320 -0.001 0.000 0.194 104 K C 0.966 177.690 176.600 0.206 0.000 1.070 104 K CA 0.066 56.464 56.287 0.185 0.000 0.998 104 K CB 0.573 33.228 32.500 0.259 0.000 0.911 104 K HN 0.107 nan 8.250 nan 0.000 0.533 105 V N 0.581 120.642 119.914 0.245 0.000 2.881 105 V HA 0.163 4.282 4.120 -0.001 0.000 0.303 105 V C 0.852 177.098 176.094 0.253 0.000 1.070 105 V CA -0.264 62.188 62.300 0.253 0.000 1.074 105 V CB 0.978 32.965 31.823 0.272 0.000 1.012 105 V HN -0.019 nan 8.190 nan 0.000 0.482 106 D N 1.977 122.497 120.400 0.200 0.000 2.123 106 D HA 0.011 4.650 4.640 -0.001 0.000 0.200 106 D C 0.402 176.853 176.300 0.252 0.000 0.976 106 D CA 1.978 56.073 54.000 0.160 0.000 0.831 106 D CB 0.084 40.944 40.800 0.100 0.000 0.974 106 D HN 1.021 nan 8.370 nan 0.000 0.469 107 D N -1.310 119.268 120.400 0.297 0.000 2.665 107 D HA 0.338 4.977 4.640 -0.001 0.000 0.287 107 D C -0.861 175.528 176.300 0.149 0.000 1.266 107 D CA -0.645 53.528 54.000 0.287 0.000 0.830 107 D CB 1.102 42.015 40.800 0.188 0.000 1.356 107 D HN -0.175 nan 8.370 nan 0.000 0.437 108 M N 0.083 119.651 119.600 -0.053 0.000 2.326 108 M HA 0.349 4.828 4.480 -0.001 0.000 0.292 108 M C -1.625 174.591 176.300 -0.141 0.000 1.081 108 M CA -0.697 54.523 55.300 -0.134 0.000 0.919 108 M CB 2.695 35.004 32.600 -0.484 0.000 1.634 108 M HN 0.309 nan 8.290 nan 0.000 0.451 109 Y N 3.585 123.964 120.300 0.131 0.000 2.491 109 Y HA 0.563 5.113 4.550 -0.001 0.000 0.334 109 Y C -0.249 175.681 175.900 0.049 0.000 0.969 109 Y CA -0.354 57.842 58.100 0.160 0.000 1.241 109 Y CB 0.717 39.285 38.460 0.181 0.000 1.105 109 Y HN 0.494 nan 8.280 nan 0.000 0.503 110 I N 3.056 123.669 120.570 0.072 0.000 2.378 110 I HA 0.301 4.471 4.170 -0.001 0.000 0.291 110 I C -0.327 175.739 176.117 -0.085 0.000 0.992 110 I CA -0.656 60.561 61.300 -0.138 0.000 1.154 110 I CB 1.917 39.718 38.000 -0.332 0.000 1.315 110 I HN 0.434 nan 8.210 nan 0.000 0.448 111 T N 5.729 120.194 114.554 -0.149 0.000 2.738 111 T HA 0.283 4.632 4.350 -0.001 0.000 0.298 111 T C 0.024 174.452 174.700 -0.452 0.000 0.962 111 T CA -0.395 61.550 62.100 -0.258 0.000 0.972 111 T CB 0.822 69.586 68.868 -0.173 0.000 0.928 111 T HN 0.184 nan 8.240 nan 0.000 0.474 112 V N 5.822 125.470 119.914 -0.443 0.000 2.408 112 V HA 0.233 4.353 4.120 -0.001 0.000 0.267 112 V C 0.368 176.225 176.094 -0.396 0.000 1.047 112 V CA -0.727 61.297 62.300 -0.460 0.000 0.937 112 V CB 0.267 31.927 31.823 -0.271 0.000 0.999 112 V HN 0.710 nan 8.190 nan 0.000 0.472 113 I N 5.114 125.405 120.570 -0.466 0.000 2.312 113 I HA 0.256 4.426 4.170 -0.001 0.000 0.291 113 I C 0.878 176.859 176.117 -0.227 0.000 1.031 113 I CA -0.183 60.828 61.300 -0.482 0.000 1.293 113 I CB 1.165 38.550 38.000 -1.025 0.000 1.403 113 I HN 0.621 nan 8.210 nan 0.000 0.484 114 E N 5.981 126.098 120.200 -0.139 0.000 2.515 114 E HA 0.354 4.703 4.350 -0.001 0.000 0.315 114 E C 0.579 177.168 176.600 -0.019 0.000 1.523 114 E CA -0.130 56.229 56.400 -0.069 0.000 1.704 114 E CB 0.490 30.143 29.700 -0.078 0.000 1.395 114 E HN 0.801 nan 8.360 nan 0.000 0.490 115 G N 0.432 109.255 108.800 0.039 0.000 2.708 115 G HA2 0.515 4.474 3.960 -0.001 0.000 0.289 115 G HA3 0.515 4.474 3.960 -0.001 0.000 0.289 115 G C -1.028 173.916 174.900 0.074 0.000 1.416 115 G CA -0.816 44.298 45.100 0.025 0.000 0.829 115 G HN -0.009 nan 8.290 nan 0.000 0.480 116 K N 0.590 120.938 120.400 -0.088 0.000 2.449 116 K HA 0.462 4.781 4.320 -0.001 0.000 0.257 116 K C -1.433 175.096 176.600 -0.119 0.000 0.989 116 K CA -0.250 56.040 56.287 0.005 0.000 0.916 116 K CB 1.633 34.128 32.500 -0.009 0.000 1.136 116 K HN 0.313 nan 8.250 nan 0.000 0.439 117 F N 0.930 120.915 119.950 0.058 0.000 2.483 117 F HA 0.420 4.946 4.527 -0.001 0.000 0.329 117 F C 0.840 176.614 175.800 -0.044 0.000 1.064 117 F CA -1.090 56.932 58.000 0.036 0.000 0.986 117 F CB 1.282 40.375 39.000 0.156 0.000 1.218 117 F HN 0.295 nan 8.300 nan 0.000 0.484 118 R N 1.018 121.520 120.500 0.003 0.000 2.401 118 R HA 0.524 4.863 4.340 -0.001 0.000 0.299 118 R C -0.363 175.791 176.300 -0.243 0.000 1.064 118 R CA 0.088 56.066 56.100 -0.203 0.000 1.000 118 R CB 0.074 30.069 30.300 -0.509 0.000 0.973 118 R HN 0.863 nan 8.270 nan 0.000 0.438 119 G N 1.809 110.581 108.800 -0.046 0.000 2.642 119 G HA2 0.259 4.219 3.960 -0.001 0.000 0.293 119 G HA3 0.259 4.219 3.960 -0.001 0.000 0.293 119 G C -0.998 174.085 174.900 0.305 0.000 1.341 119 G CA -0.581 44.562 45.100 0.072 0.000 0.916 119 G HN 0.740 nan 8.290 nan 0.000 0.474 120 D N -1.828 118.761 120.400 0.314 0.000 2.520 120 D HA 0.208 4.847 4.640 -0.001 0.000 0.223 120 D C 0.268 176.727 176.300 0.265 0.000 1.186 120 D CA -0.040 54.152 54.000 0.320 0.000 0.821 120 D CB 0.834 41.772 40.800 0.229 0.000 1.072 120 D HN 0.275 nan 8.370 nan 0.000 0.518 121 T N 0.128 114.752 114.554 0.116 0.000 2.971 121 T HA 0.552 4.901 4.350 -0.001 0.000 0.304 121 T C -1.291 173.402 174.700 -0.011 0.000 1.038 121 T CA -0.462 61.721 62.100 0.140 0.000 1.007 121 T CB 1.302 70.204 68.868 0.057 0.000 1.055 121 T HN -0.061 nan 8.240 nan 0.000 0.451 122 F N 1.514 121.557 119.950 0.155 0.000 2.565 122 F HA 0.612 5.138 4.527 -0.001 0.000 0.313 122 F C -0.277 175.656 175.800 0.221 0.000 1.091 122 F CA -1.248 56.857 58.000 0.175 0.000 0.915 122 F CB 1.525 40.593 39.000 0.114 0.000 1.208 122 F HN 0.521 nan 8.300 nan 0.000 0.453 123 F N 5.718 125.798 119.950 0.216 0.000 2.471 123 F HA 0.397 4.923 4.527 -0.002 0.000 0.353 123 F C -2.000 173.875 175.800 0.124 0.000 1.113 123 F CA -2.345 55.721 58.000 0.110 0.000 1.262 123 F CB 0.507 39.460 39.000 -0.079 0.000 1.146 123 F HN 0.165 nan 8.300 nan 0.000 0.578 124 P HA 0.143 nan 4.420 nan 0.000 0.269 124 P C -2.708 174.574 177.300 -0.030 0.000 1.209 124 P CA -1.195 61.784 63.100 -0.202 0.000 0.776 124 P CB -0.175 31.358 31.700 -0.279 0.000 0.876 125 P HA 0.066 nan 4.420 nan 0.000 0.267 125 P C -0.967 176.415 177.300 0.137 0.000 1.200 125 P CA 0.649 63.767 63.100 0.031 0.000 0.772 125 P CB -0.109 31.585 31.700 -0.009 0.000 0.855 126 Y N -1.872 118.428 120.300 -0.001 0.000 2.597 126 Y HA 0.740 5.290 4.550 -0.001 0.000 0.340 126 Y C -0.807 175.097 175.900 0.006 0.000 1.097 126 Y CA -1.204 56.916 58.100 0.033 0.000 1.037 126 Y CB 1.000 39.451 38.460 -0.014 0.000 1.305 126 Y HN 0.282 nan 8.280 nan 0.000 0.463 127 T N 1.580 116.249 114.554 0.191 0.000 2.829 127 T HA 0.398 4.747 4.350 -0.001 0.000 0.280 127 T C -0.184 174.654 174.700 0.230 0.000 0.999 127 T CA -0.564 61.601 62.100 0.108 0.000 0.983 127 T CB 0.419 69.359 68.868 0.121 0.000 0.968 127 T HN 0.605 nan 8.240 nan 0.000 0.446 128 F N 1.742 121.844 119.950 0.254 0.000 2.546 128 F HA 0.119 4.645 4.527 -0.002 0.000 0.298 128 F C 2.300 178.217 175.800 0.195 0.000 1.120 128 F CA 0.591 58.756 58.000 0.275 0.000 1.456 128 F CB -0.049 39.054 39.000 0.172 0.000 1.088 128 F HN 0.714 nan 8.300 nan 0.000 0.572 129 E N 0.293 120.656 120.200 0.272 0.000 2.265 129 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 129 E C 0.991 177.634 176.600 0.071 0.000 0.996 129 E CA 1.373 57.861 56.400 0.147 0.000 0.832 129 E CB 0.032 29.792 29.700 0.099 0.000 0.756 129 E HN 0.310 nan 8.360 nan 0.000 0.491 130 D N -1.312 119.120 120.400 0.054 0.000 2.367 130 D HA 0.038 4.678 4.640 -0.001 0.000 0.207 130 D C -0.743 175.270 176.300 -0.478 0.000 1.034 130 D CA 0.361 54.216 54.000 -0.241 0.000 0.861 130 D CB 0.143 40.736 40.800 -0.346 0.000 0.943 130 D HN 0.147 nan 8.370 nan 0.000 0.515 131 W N 1.620 122.968 121.300 0.080 0.000 2.715 131 W HA 0.309 4.969 4.660 0.000 0.000 0.331 131 W C 0.008 176.612 176.519 0.142 0.000 1.031 131 W CA -0.984 56.404 57.345 0.072 0.000 1.237 131 W CB 1.178 30.650 29.460 0.020 0.000 1.378 131 W HN -0.310 nan 8.180 nan 0.000 0.454 132 E N 1.902 122.259 120.200 0.261 0.000 2.313 132 E HA 0.318 4.667 4.350 -0.001 0.000 0.276 132 E C -0.663 176.049 176.600 0.186 0.000 1.031 132 E CA -0.380 56.129 56.400 0.181 0.000 0.857 132 E CB 1.072 30.818 29.700 0.075 0.000 1.040 132 E HN 0.280 nan 8.360 nan 0.000 0.408 133 V N 5.476 125.490 119.914 0.166 0.000 2.352 133 V HA 0.087 4.206 4.120 -0.001 0.000 0.253 133 V C 1.082 177.208 176.094 0.053 0.000 1.083 133 V CA 0.504 62.881 62.300 0.128 0.000 0.993 133 V CB 0.099 31.982 31.823 0.101 0.000 1.111 133 V HN 0.878 nan 8.190 nan 0.000 0.490 134 A N 4.480 127.294 122.820 -0.009 0.000 1.929 134 A HA 0.138 4.457 4.320 -0.001 0.000 0.216 134 A C 1.131 178.758 177.584 0.071 0.000 1.176 134 A CA 1.255 53.280 52.037 -0.021 0.000 0.628 134 A CB 0.015 18.899 19.000 -0.193 0.000 0.816 134 A HN 0.973 nan 8.150 nan 0.000 0.444 135 S N -2.562 113.205 115.700 0.111 0.000 2.547 135 S HA 0.588 5.057 4.470 -0.001 0.000 0.270 135 S C -0.794 173.885 174.600 0.132 0.000 1.150 135 S CA 0.078 58.358 58.200 0.133 0.000 0.850 135 S CB 1.362 64.672 63.200 0.183 0.000 1.118 135 S HN 0.743 nan 8.310 nan 0.000 0.461 136 S N 0.972 116.733 115.700 0.101 0.000 2.736 136 S HA 0.649 5.119 4.470 -0.001 0.000 0.285 136 S C -1.645 172.997 174.600 0.071 0.000 1.163 136 S CA -0.460 57.788 58.200 0.080 0.000 1.025 136 S CB 0.810 64.030 63.200 0.034 0.000 1.030 136 S HN 0.984 nan 8.310 nan 0.000 0.486 137 V N 5.066 125.041 119.914 0.101 0.000 2.483 137 V HA 0.440 4.559 4.120 -0.001 0.000 0.297 137 V C -0.119 176.009 176.094 0.058 0.000 1.027 137 V CA -0.824 61.540 62.300 0.107 0.000 0.855 137 V CB 1.726 33.654 31.823 0.177 0.000 0.995 137 V HN 0.881 nan 8.190 nan 0.000 0.424 138 E N 2.746 122.928 120.200 -0.030 0.000 2.376 138 E HA 0.354 4.703 4.350 -0.001 0.000 0.266 138 E C 0.648 177.148 176.600 -0.167 0.000 1.009 138 E CA 0.018 56.325 56.400 -0.154 0.000 0.902 138 E CB 1.213 30.831 29.700 -0.135 0.000 0.972 138 E HN 0.859 nan 8.360 nan 0.000 0.439 139 G N 3.020 111.525 108.800 -0.491 0.000 2.503 139 G HA2 0.074 4.033 3.960 -0.001 0.000 0.257 139 G HA3 0.074 4.033 3.960 -0.001 0.000 0.257 139 G C -0.221 174.451 174.900 -0.379 0.000 1.214 139 G CA -0.604 44.181 45.100 -0.526 0.000 0.839 139 G HN 0.278 nan 8.290 nan 0.000 0.559 140 K N 1.261 121.614 120.400 -0.078 0.000 2.234 140 K HA 0.237 4.556 4.320 -0.001 0.000 0.282 140 K C 0.239 176.859 176.600 0.034 0.000 1.039 140 K CA -0.267 56.008 56.287 -0.019 0.000 0.928 140 K CB 1.886 34.408 32.500 0.037 0.000 1.039 140 K HN 0.291 nan 8.250 nan 0.000 0.470 141 L N 2.186 123.414 121.223 0.008 0.000 2.397 141 L HA 0.170 4.510 4.340 -0.001 0.000 0.271 141 L C 0.244 177.147 176.870 0.055 0.000 1.148 141 L CA 0.188 55.056 54.840 0.048 0.000 0.825 141 L CB 0.626 42.694 42.059 0.016 0.000 1.117 141 L HN 0.651 nan 8.230 nan 0.000 0.456 142 D N -0.746 119.695 120.400 0.069 0.000 2.643 142 D HA 0.190 4.830 4.640 -0.001 0.000 0.283 142 D C 0.272 176.606 176.300 0.058 0.000 1.242 142 D CA -0.487 53.552 54.000 0.065 0.000 0.863 142 D CB 1.327 42.178 40.800 0.085 0.000 1.382 142 D HN 0.419 nan 8.370 nan 0.000 0.444 143 E N 0.040 120.271 120.200 0.051 0.000 2.058 143 E HA -0.088 4.261 4.350 -0.001 0.000 0.194 143 E C 0.838 177.473 176.600 0.058 0.000 0.997 143 E CA 1.375 57.802 56.400 0.045 0.000 0.801 143 E CB 0.119 29.841 29.700 0.037 0.000 0.746 143 E HN 0.241 nan 8.360 nan 0.000 0.450 144 K N 0.017 120.460 120.400 0.073 0.000 2.358 144 K HA 0.185 4.505 4.320 -0.001 0.000 0.197 144 K C -0.221 176.455 176.600 0.126 0.000 1.025 144 K CA -0.011 56.336 56.287 0.100 0.000 1.104 144 K CB 0.496 33.059 32.500 0.105 0.000 0.855 144 K HN 0.059 nan 8.250 nan 0.000 0.531 145 N N 1.442 120.205 118.700 0.105 0.000 2.664 145 N HA 0.054 4.794 4.740 -0.001 0.000 0.257 145 N C -0.218 175.359 175.510 0.112 0.000 1.108 145 N CA 0.035 53.147 53.050 0.103 0.000 0.822 145 N CB 1.841 40.401 38.487 0.122 0.000 1.199 145 N HN 0.026 nan 8.380 nan 0.000 0.529 146 T N -2.104 112.511 114.554 0.101 0.000 3.085 146 T HA 0.348 4.697 4.350 -0.001 0.000 0.264 146 T C 0.585 175.336 174.700 0.085 0.000 1.019 146 T CA 0.028 62.179 62.100 0.086 0.000 0.910 146 T CB 0.026 68.940 68.868 0.075 0.000 1.059 146 T HN 0.250 nan 8.240 nan 0.000 0.542 147 I N 2.066 122.696 120.570 0.101 0.000 2.378 147 I HA 0.465 4.634 4.170 -0.001 0.000 0.291 147 I C -2.785 173.410 176.117 0.130 0.000 0.992 147 I CA -3.049 58.306 61.300 0.091 0.000 1.154 147 I CB 1.723 39.774 38.000 0.085 0.000 1.315 147 I HN -0.188 nan 8.210 nan 0.000 0.448 148 P HA 0.148 nan 4.420 nan 0.000 0.271 148 P C -1.178 176.098 177.300 -0.040 0.000 1.216 148 P CA 0.306 63.390 63.100 -0.025 0.000 0.776 148 P CB 0.403 32.059 31.700 -0.074 0.000 0.881 149 H N -1.057 117.847 119.070 -0.278 0.000 3.046 149 H HA 0.559 5.115 4.556 -0.001 0.000 0.363 149 H C -1.451 173.567 175.328 -0.516 0.000 1.203 149 H CA -0.859 54.927 56.048 -0.435 0.000 1.169 149 H CB 0.704 30.139 29.762 -0.545 0.000 1.851 149 H HN 0.153 nan 8.280 nan 0.000 0.546 150 T N 2.701 116.957 114.554 -0.496 0.000 2.881 150 T HA 0.367 4.716 4.350 -0.001 0.000 0.290 150 T C -0.610 173.800 174.700 -0.484 0.000 1.000 150 T CA -0.568 61.258 62.100 -0.456 0.000 0.978 150 T CB 0.658 69.388 68.868 -0.231 0.000 0.997 150 T HN 0.312 nan 8.240 nan 0.000 0.443 151 F N 3.129 122.999 119.950 -0.134 0.000 2.413 151 F HA 0.450 4.976 4.527 -0.001 0.000 0.359 151 F C 0.285 176.073 175.800 -0.020 0.000 1.122 151 F CA -1.016 56.896 58.000 -0.146 0.000 1.160 151 F CB 0.231 39.078 39.000 -0.255 0.000 1.146 151 F HN 0.200 nan 8.300 nan 0.000 0.514 152 L N 3.897 125.215 121.223 0.159 0.000 2.317 152 L HA 0.417 4.756 4.340 -0.001 0.000 0.281 152 L C -0.236 176.762 176.870 0.214 0.000 1.024 152 L CA -0.670 54.265 54.840 0.158 0.000 0.810 152 L CB 1.703 43.827 42.059 0.109 0.000 1.240 152 L HN 0.619 nan 8.230 nan 0.000 0.427 153 H N 4.152 123.257 119.070 0.059 0.000 2.638 153 H HA 0.405 4.960 4.556 -0.001 0.000 0.317 153 H C -1.473 173.822 175.328 -0.056 0.000 1.006 153 H CA -1.006 54.980 56.048 -0.103 0.000 1.222 153 H CB 1.407 31.122 29.762 -0.079 0.000 1.419 153 H HN 0.282 nan 8.280 nan 0.000 0.489 154 L N 6.785 127.920 121.223 -0.146 0.000 2.307 154 L HA 0.414 4.753 4.340 -0.001 0.000 0.284 154 L C -0.283 176.585 176.870 -0.004 0.000 1.023 154 L CA -0.503 54.305 54.840 -0.053 0.000 0.810 154 L CB 1.425 43.418 42.059 -0.109 0.000 1.231 154 L HN 0.604 nan 8.230 nan 0.000 0.423 155 I N 2.821 123.460 120.570 0.115 0.000 2.509 155 I HA 0.432 4.602 4.170 -0.001 0.000 0.293 155 I C 0.348 176.576 176.117 0.185 0.000 1.020 155 I CA -0.950 60.430 61.300 0.133 0.000 1.088 155 I CB 1.802 39.761 38.000 -0.068 0.000 1.267 155 I HN 0.513 nan 8.210 nan 0.000 0.430 156 R N 5.692 126.194 120.500 0.003 0.000 2.484 156 R HA 0.100 4.440 4.340 -0.001 0.000 0.293 156 R C -0.050 176.081 176.300 -0.281 0.000 1.023 156 R CA 0.090 55.873 56.100 -0.528 0.000 1.037 156 R CB 0.537 30.501 30.300 -0.561 0.000 0.951 156 R HN 0.566 nan 8.270 nan 0.000 0.418 157 K N 0.000 120.218 120.400 -0.304 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.189 56.287 -0.164 0.000 0.838 157 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543