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 3fre_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 0.000 174.783 174.700 0.138 0.000 1.109 1 T CA 0.000 62.185 62.100 0.142 0.000 1.349 1 T CB 0.000 68.963 68.868 0.159 0.000 0.612 2 L N 3.122 124.404 121.223 0.098 0.000 2.325 2 L HA 0.864 5.203 4.340 -0.001 0.000 0.281 2 L C -0.595 176.299 176.870 0.040 0.000 1.004 2 L CA 0.173 55.032 54.840 0.032 0.000 0.823 2 L CB 1.621 43.754 42.059 0.123 0.000 1.236 2 L HN 0.634 nan 8.230 nan 0.000 0.415 3 S N 4.885 120.519 115.700 -0.110 0.000 2.542 3 S HA 0.636 5.105 4.470 -0.001 0.000 0.293 3 S C -0.417 174.293 174.600 0.184 0.000 1.089 3 S CA -0.545 57.683 58.200 0.048 0.000 0.961 3 S CB 1.639 64.832 63.200 -0.010 0.000 1.062 3 S HN 0.518 nan 8.310 nan 0.000 0.483 4 I N 2.404 123.135 120.570 0.267 0.000 2.472 4 I HA 0.356 4.525 4.170 -0.001 0.000 0.290 4 I C -1.005 175.352 176.117 0.399 0.000 1.016 4 I CA -0.525 60.980 61.300 0.342 0.000 1.348 4 I CB 1.130 39.264 38.000 0.223 0.000 1.417 4 I HN 0.325 nan 8.210 nan 0.000 0.521 5 L N 8.230 129.731 121.223 0.464 0.000 2.404 5 L HA 0.694 5.033 4.340 -0.001 0.000 0.272 5 L C -1.170 175.844 176.870 0.239 0.000 0.980 5 L CA -0.392 54.683 54.840 0.391 0.000 0.836 5 L CB 1.550 43.891 42.059 0.469 0.000 1.238 5 L HN 0.365 nan 8.230 nan 0.000 0.408 6 V N 3.959 123.886 119.914 0.021 0.000 3.077 6 V HA 0.904 5.024 4.120 -0.001 0.000 0.299 6 V C -1.368 174.632 176.094 -0.157 0.000 1.276 6 V CA 0.034 62.240 62.300 -0.156 0.000 0.993 6 V CB 2.268 33.648 31.823 -0.738 0.000 1.076 6 V HN 1.016 nan 8.190 nan 0.000 0.434 7 A N 4.136 126.926 122.820 -0.049 0.000 2.304 7 A HA 0.926 5.245 4.320 -0.001 0.000 0.314 7 A C -0.936 176.682 177.584 0.055 0.000 1.187 7 A CA -0.144 51.854 52.037 -0.065 0.000 0.810 7 A CB 0.617 19.653 19.000 0.060 0.000 1.183 7 A HN 1.764 nan 8.150 nan 0.000 0.487 8 H N 0.450 119.416 119.070 -0.173 0.000 2.821 8 H HA 0.747 5.302 4.556 -0.002 0.000 0.373 8 H C -0.644 174.586 175.328 -0.162 0.000 1.165 8 H CA -0.612 55.400 56.048 -0.061 0.000 1.154 8 H CB 1.313 31.029 29.762 -0.077 0.000 1.765 8 H HN 0.511 nan 8.280 nan 0.000 0.549 9 D N 1.694 122.190 120.400 0.160 0.000 2.539 9 D HA 0.046 4.686 4.640 -0.001 0.000 0.276 9 D C 1.100 177.552 176.300 0.253 0.000 1.206 9 D CA -0.813 53.230 54.000 0.071 0.000 1.081 9 D CB 0.509 41.444 40.800 0.225 0.000 1.142 9 D HN 0.602 nan 8.370 nan 0.000 0.595 10 L N -1.293 120.034 121.223 0.174 0.000 2.353 10 L HA -0.118 4.221 4.340 -0.001 0.000 0.220 10 L C 1.532 178.518 176.870 0.194 0.000 1.133 10 L CA 1.173 56.106 54.840 0.156 0.000 0.798 10 L CB -0.409 41.706 42.059 0.094 0.000 0.922 10 L HN 0.373 nan 8.230 nan 0.000 0.445 11 Q N -0.911 119.031 119.800 0.237 0.000 2.135 11 Q HA 0.223 4.562 4.340 -0.001 0.000 0.222 11 Q C 0.077 176.285 176.000 0.347 0.000 0.808 11 Q CA -0.246 55.711 55.803 0.256 0.000 1.049 11 Q CB 0.968 29.870 28.738 0.275 0.000 1.168 11 Q HN 0.182 nan 8.270 nan 0.000 0.483 12 R N -0.543 120.129 120.500 0.287 0.000 3.936 12 R HA -0.130 4.209 4.340 -0.001 0.000 0.366 12 R C -0.504 175.897 176.300 0.167 0.000 1.158 12 R CA 0.209 56.410 56.100 0.167 0.000 0.969 12 R CB -1.952 28.429 30.300 0.135 0.000 1.504 12 R HN 0.066 nan 8.270 nan 0.000 0.538 13 V N 2.175 122.056 119.914 -0.054 0.000 2.617 13 V HA -0.072 4.048 4.120 -0.001 0.000 0.304 13 V C 1.805 177.918 176.094 0.032 0.000 1.040 13 V CA 1.506 63.563 62.300 -0.405 0.000 1.149 13 V CB 0.662 32.356 31.823 -0.215 0.000 0.914 13 V HN 0.359 nan 8.190 nan 0.000 0.487 14 I N 1.764 122.307 120.570 -0.045 0.000 4.288 14 I HA 0.655 4.824 4.170 -0.001 0.000 0.331 14 I C 0.758 176.771 176.117 -0.173 0.000 1.322 14 I CA 0.253 61.604 61.300 0.085 0.000 1.149 14 I CB 0.754 38.887 38.000 0.221 0.000 1.112 14 I HN 0.607 nan 8.210 nan 0.000 0.403 15 G N 1.043 109.724 108.800 -0.199 0.000 2.755 15 G HA2 0.547 4.507 3.960 -0.001 0.000 0.297 15 G HA3 0.547 4.507 3.960 -0.001 0.000 0.297 15 G C -2.139 172.750 174.900 -0.017 0.000 1.441 15 G CA -0.398 44.603 45.100 -0.165 0.000 0.964 15 G HN 0.096 nan 8.290 nan 0.000 0.540 16 F N 1.201 121.029 119.950 -0.204 0.000 2.557 16 F HA 0.463 4.989 4.527 -0.002 0.000 0.316 16 F C 0.642 176.387 175.800 -0.092 0.000 1.141 16 F CA -0.580 57.352 58.000 -0.113 0.000 0.922 16 F CB 1.756 40.703 39.000 -0.088 0.000 1.194 16 F HN 0.742 nan 8.300 nan 0.000 0.443 17 E N 4.335 124.160 120.200 -0.625 0.000 2.269 17 E HA -0.350 4.000 4.350 -0.001 0.000 0.223 17 E C -0.183 176.262 176.600 -0.259 0.000 1.244 17 E CA 0.787 56.874 56.400 -0.522 0.000 0.713 17 E CB -1.243 28.033 29.700 -0.707 0.000 1.178 17 E HN 0.787 nan 8.360 nan 0.000 0.370 18 N N -0.560 118.034 118.700 -0.176 0.000 2.741 18 N HA -0.194 4.545 4.740 -0.001 0.000 0.251 18 N C -0.493 174.942 175.510 -0.125 0.000 1.112 18 N CA 1.854 54.831 53.050 -0.122 0.000 0.750 18 N CB -0.660 37.766 38.487 -0.101 0.000 1.119 18 N HN 0.604 nan 8.380 nan 0.000 0.561 19 Q N -0.517 119.197 119.800 -0.142 0.000 2.496 19 Q HA 0.540 4.879 4.340 -0.001 0.000 0.286 19 Q C 0.077 175.931 176.000 -0.244 0.000 1.103 19 Q CA -0.999 54.710 55.803 -0.156 0.000 0.813 19 Q CB 1.611 30.277 28.738 -0.121 0.000 1.444 19 Q HN 0.141 nan 8.270 nan 0.000 0.443 20 L N 2.249 123.269 121.223 -0.339 0.000 2.455 20 L HA 0.061 4.400 4.340 -0.001 0.000 0.272 20 L C -1.571 174.880 176.870 -0.698 0.000 1.174 20 L CA -1.110 53.320 54.840 -0.683 0.000 0.869 20 L CB 0.106 41.743 42.059 -0.703 0.000 1.130 20 L HN 0.435 nan 8.230 nan 0.000 0.474 21 P HA -0.070 nan 4.420 nan 0.000 0.226 21 P C -0.990 176.101 177.300 -0.347 0.000 1.153 21 P CA 0.686 63.470 63.100 -0.526 0.000 0.777 21 P CB 0.115 31.505 31.700 -0.516 0.000 0.794 22 W N -1.954 119.175 121.300 -0.285 0.000 2.781 22 W HA 0.593 5.252 4.660 -0.002 0.000 0.345 22 W C -0.725 175.783 176.519 -0.018 0.000 1.085 22 W CA -1.329 55.900 57.345 -0.193 0.000 1.198 22 W CB -0.097 29.073 29.460 -0.484 0.000 1.423 22 W HN -0.198 nan 8.180 nan 0.000 0.532 23 H N 2.616 121.813 119.070 0.213 0.000 2.641 23 H HA 0.557 5.113 4.556 -0.001 0.000 0.295 23 H C -1.459 173.953 175.328 0.140 0.000 1.070 23 H CA -0.880 55.251 56.048 0.138 0.000 1.257 23 H CB 0.878 30.692 29.762 0.087 0.000 1.393 23 H HN 0.509 nan 8.280 nan 0.000 0.464 24 L N 8.800 129.917 121.223 -0.177 0.000 2.489 24 L HA 0.355 4.694 4.340 -0.001 0.000 0.257 24 L C -2.225 174.498 176.870 -0.245 0.000 1.215 24 L CA -1.665 53.026 54.840 -0.249 0.000 0.915 24 L CB 1.729 43.635 42.059 -0.256 0.000 1.146 24 L HN 0.511 nan 8.230 nan 0.000 0.494 25 P HA -0.110 nan 4.420 nan 0.000 0.218 25 P C 1.258 178.526 177.300 -0.054 0.000 1.148 25 P CA 1.019 64.020 63.100 -0.165 0.000 0.822 25 P CB 0.247 31.863 31.700 -0.140 0.000 0.784 26 N N -0.153 118.515 118.700 -0.053 0.000 2.149 26 N HA -0.196 4.543 4.740 -0.001 0.000 0.188 26 N C 1.515 177.101 175.510 0.127 0.000 1.019 26 N CA 1.564 54.648 53.050 0.058 0.000 0.857 26 N CB -0.459 38.094 38.487 0.110 0.000 0.997 26 N HN 0.111 nan 8.380 nan 0.000 0.426 27 D N 0.232 120.656 120.400 0.040 0.000 2.178 27 D HA -0.028 4.611 4.640 -0.001 0.000 0.202 27 D C 2.188 178.580 176.300 0.152 0.000 0.974 27 D CA 0.590 54.669 54.000 0.132 0.000 0.841 27 D CB 0.033 40.826 40.800 -0.011 0.000 0.953 27 D HN 0.218 nan 8.370 nan 0.000 0.478 28 L N -0.171 121.106 121.223 0.089 0.000 2.179 28 L HA -0.013 4.326 4.340 -0.001 0.000 0.208 28 L C 2.549 179.458 176.870 0.065 0.000 1.096 28 L CA 0.498 55.391 54.840 0.087 0.000 0.779 28 L CB -0.401 41.697 42.059 0.066 0.000 0.922 28 L HN 0.061 nan 8.230 nan 0.000 0.443 29 K N -0.175 120.257 120.400 0.053 0.000 2.032 29 K HA -0.278 4.042 4.320 -0.001 0.000 0.209 29 K C 2.157 178.751 176.600 -0.010 0.000 1.048 29 K CA 1.569 57.869 56.287 0.021 0.000 0.927 29 K CB -0.346 32.172 32.500 0.030 0.000 0.712 29 K HN 0.375 nan 8.250 nan 0.000 0.441 30 H N 0.408 119.431 119.070 -0.077 0.000 2.353 30 H HA -0.110 4.445 4.556 -0.002 0.000 0.298 30 H C 1.984 177.213 175.328 -0.165 0.000 1.103 30 H CA 1.754 57.678 56.048 -0.207 0.000 1.293 30 H CB 0.069 29.682 29.762 -0.250 0.000 1.372 30 H HN -0.011 nan 8.280 nan 0.000 0.501 31 V N 1.423 121.359 119.914 0.037 0.000 2.307 31 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 31 V C 2.815 178.842 176.094 -0.111 0.000 1.045 31 V CA 1.932 64.235 62.300 0.006 0.000 1.024 31 V CB -0.515 31.406 31.823 0.163 0.000 0.651 31 V HN 0.351 nan 8.190 nan 0.000 0.449 32 K N 0.449 120.806 120.400 -0.072 0.000 2.032 32 K HA -0.282 4.037 4.320 -0.001 0.000 0.209 32 K C 2.294 178.803 176.600 -0.152 0.000 1.048 32 K CA 2.192 58.422 56.287 -0.094 0.000 0.927 32 K CB -0.173 32.294 32.500 -0.054 0.000 0.712 32 K HN 0.386 nan 8.250 nan 0.000 0.441 33 K N 0.661 120.951 120.400 -0.184 0.000 2.057 33 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 33 K C 2.238 178.692 176.600 -0.242 0.000 1.049 33 K CA 1.179 57.345 56.287 -0.201 0.000 0.931 33 K CB -0.065 32.294 32.500 -0.236 0.000 0.714 33 K HN 0.130 nan 8.250 nan 0.000 0.440 34 L N 0.379 121.369 121.223 -0.388 0.000 2.072 34 L HA -0.125 4.214 4.340 -0.001 0.000 0.205 34 L C 2.339 178.964 176.870 -0.409 0.000 1.079 34 L CA 1.563 56.114 54.840 -0.481 0.000 0.752 34 L CB -0.181 41.421 42.059 -0.761 0.000 0.906 34 L HN 0.346 nan 8.230 nan 0.000 0.436 35 S N -3.357 112.079 115.700 -0.441 0.000 2.502 35 S HA 0.048 4.517 4.470 -0.001 0.000 0.215 35 S C 0.964 175.526 174.600 -0.063 0.000 1.009 35 S CA -0.306 57.656 58.200 -0.396 0.000 0.908 35 S CB -0.315 62.528 63.200 -0.594 0.000 0.801 35 S HN 0.167 nan 8.310 nan 0.000 0.505 36 T N 3.005 117.487 114.554 -0.120 0.000 2.800 36 T HA 0.403 4.753 4.350 -0.001 0.000 0.283 36 T C 1.277 175.766 174.700 -0.352 0.000 0.999 36 T CA 1.315 63.318 62.100 -0.162 0.000 1.176 36 T CB -0.072 68.719 68.868 -0.127 0.000 0.973 36 T HN 1.030 nan 8.240 nan 0.000 0.519 37 G N 2.932 111.508 108.800 -0.373 0.000 2.157 37 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.239 37 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.239 37 G C 0.155 174.646 174.900 -0.681 0.000 0.982 37 G CA 0.206 44.996 45.100 -0.517 0.000 0.650 37 G HN 0.821 nan 8.290 nan 0.000 0.527 38 H N -0.776 118.329 119.070 0.058 0.000 4.103 38 H HA 0.689 5.245 4.556 -0.001 0.000 0.392 38 H C -0.455 174.917 175.328 0.073 0.000 1.559 38 H CA 0.282 56.400 56.048 0.116 0.000 1.154 38 H CB 0.423 30.355 29.762 0.285 0.000 1.139 38 H HN 0.126 nan 8.280 nan 0.000 0.766 39 T N 2.082 116.796 114.554 0.267 0.000 2.848 39 T HA 0.472 4.821 4.350 -0.001 0.000 0.285 39 T C -0.101 174.667 174.700 0.113 0.000 0.995 39 T CA -0.667 61.500 62.100 0.112 0.000 0.970 39 T CB 1.187 70.093 68.868 0.064 0.000 0.976 39 T HN 0.159 nan 8.240 nan 0.000 0.441 40 L N 2.788 123.996 121.223 -0.025 0.000 2.309 40 L HA 0.723 5.063 4.340 -0.001 0.000 0.282 40 L C -0.497 176.355 176.870 -0.031 0.000 1.036 40 L CA -1.119 53.668 54.840 -0.088 0.000 0.806 40 L CB 1.541 43.337 42.059 -0.438 0.000 1.220 40 L HN 0.298 nan 8.230 nan 0.000 0.429 41 V N 4.402 124.338 119.914 0.036 0.000 2.409 41 V HA 0.536 4.655 4.120 -0.001 0.000 0.291 41 V C 0.010 176.144 176.094 0.068 0.000 1.020 41 V CA -0.424 61.883 62.300 0.012 0.000 0.848 41 V CB 1.590 33.403 31.823 -0.016 0.000 0.990 41 V HN 0.806 nan 8.190 nan 0.000 0.430 42 M N 3.323 122.944 119.600 0.035 0.000 2.550 42 M HA 0.877 5.356 4.480 -0.001 0.000 0.292 42 M C 0.134 176.415 176.300 -0.031 0.000 1.221 42 M CA -0.600 54.736 55.300 0.061 0.000 0.873 42 M CB 2.048 34.778 32.600 0.216 0.000 1.727 42 M HN 0.548 nan 8.290 nan 0.000 0.459 43 G N 0.659 109.426 108.800 -0.054 0.000 2.606 43 G HA2 0.233 4.192 3.960 -0.001 0.000 0.252 43 G HA3 0.233 4.192 3.960 -0.001 0.000 0.252 43 G C 0.413 175.300 174.900 -0.021 0.000 1.206 43 G CA -0.543 44.514 45.100 -0.070 0.000 0.861 43 G HN 0.915 nan 8.290 nan 0.000 0.561 44 R N 0.443 120.915 120.500 -0.047 0.000 2.081 44 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 44 R C 2.218 178.593 176.300 0.124 0.000 1.131 44 R CA 1.548 57.654 56.100 0.009 0.000 0.960 44 R CB -0.379 29.897 30.300 -0.040 0.000 0.856 44 R HN 0.634 nan 8.270 nan 0.000 0.436 45 K N -0.647 119.788 120.400 0.059 0.000 2.057 45 K HA -0.072 4.248 4.320 -0.001 0.000 0.207 45 K C 2.122 178.749 176.600 0.044 0.000 1.049 45 K CA 1.948 58.263 56.287 0.046 0.000 0.931 45 K CB -0.169 32.335 32.500 0.007 0.000 0.714 45 K HN 0.165 nan 8.250 nan 0.000 0.440 46 T N 1.160 115.740 114.554 0.043 0.000 2.708 46 T HA -0.167 4.183 4.350 -0.001 0.000 0.266 46 T C 1.457 176.218 174.700 0.103 0.000 1.037 46 T CA 1.316 63.441 62.100 0.041 0.000 1.146 46 T CB -0.337 68.547 68.868 0.026 0.000 0.865 46 T HN 0.238 nan 8.240 nan 0.000 0.435 47 F N 2.161 122.137 119.950 0.045 0.000 2.126 47 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 47 F C 2.378 178.223 175.800 0.075 0.000 1.096 47 F CA 1.291 59.339 58.000 0.080 0.000 1.255 47 F CB -0.084 38.975 39.000 0.097 0.000 0.997 47 F HN -0.004 nan 8.300 nan 0.000 0.479 48 E N 0.052 120.257 120.200 0.009 0.000 2.077 48 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 48 E C 2.468 178.970 176.600 -0.163 0.000 0.989 48 E CA 1.268 57.608 56.400 -0.099 0.000 0.800 48 E CB -0.985 28.745 29.700 0.051 0.000 0.746 48 E HN 0.423 nan 8.360 nan 0.000 0.452 49 S N 0.309 115.949 115.700 -0.100 0.000 2.359 49 S HA -0.132 4.337 4.470 -0.001 0.000 0.224 49 S C 2.051 176.573 174.600 -0.130 0.000 1.035 49 S CA 1.071 59.211 58.200 -0.100 0.000 1.018 49 S CB -0.184 62.969 63.200 -0.078 0.000 0.876 49 S HN 0.203 nan 8.310 nan 0.000 0.448 50 I N 0.304 120.781 120.570 -0.155 0.000 2.353 50 I HA 0.070 4.239 4.170 -0.001 0.000 0.248 50 I C 2.236 178.200 176.117 -0.255 0.000 1.119 50 I CA 0.839 62.051 61.300 -0.147 0.000 1.417 50 I CB -0.640 37.327 38.000 -0.055 0.000 1.078 50 I HN 0.605 nan 8.210 nan 0.000 0.421 51 G N 1.787 110.290 108.800 -0.494 0.000 2.253 51 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.251 51 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.251 51 G C 0.336 174.978 174.900 -0.430 0.000 0.998 51 G CA 0.608 45.443 45.100 -0.442 0.000 0.621 51 G HN 0.547 nan 8.290 nan 0.000 0.524 52 K N -0.684 119.488 120.400 -0.379 0.000 2.575 52 K HA 0.637 4.956 4.320 -0.001 0.000 0.279 52 K C -3.457 173.180 176.600 0.062 0.000 0.969 52 K CA -1.888 54.334 56.287 -0.108 0.000 0.868 52 K CB 2.286 34.767 32.500 -0.031 0.000 1.457 52 K HN 0.026 nan 8.250 nan 0.000 0.426 53 P HA 0.157 nan 4.420 nan 0.000 0.276 53 P C -0.438 176.919 177.300 0.095 0.000 1.230 53 P CA -0.373 62.873 63.100 0.242 0.000 0.776 53 P CB 0.547 32.367 31.700 0.201 0.000 0.888 54 L N 5.014 126.268 121.223 0.052 0.000 2.410 54 L HA 0.208 4.548 4.340 -0.001 0.000 0.273 54 L C -1.640 175.220 176.870 -0.018 0.000 1.152 54 L CA -1.924 52.916 54.840 0.000 0.000 0.855 54 L CB -0.433 41.595 42.059 -0.052 0.000 1.129 54 L HN 0.233 nan 8.230 nan 0.000 0.463 55 P HA -0.038 nan 4.420 nan 0.000 0.267 55 P C -0.381 176.892 177.300 -0.045 0.000 1.200 55 P CA 0.119 63.205 63.100 -0.023 0.000 0.772 55 P CB 0.291 31.980 31.700 -0.019 0.000 0.855 56 N N -0.765 117.907 118.700 -0.046 0.000 2.776 56 N HA -0.194 4.545 4.740 -0.001 0.000 0.250 56 N C 0.077 175.534 175.510 -0.087 0.000 1.112 56 N CA 0.509 53.521 53.050 -0.064 0.000 0.733 56 N CB -0.891 37.556 38.487 -0.066 0.000 1.097 56 N HN 0.661 nan 8.380 nan 0.000 0.558 57 R N -0.954 119.501 120.500 -0.076 0.000 2.728 57 R HA 0.403 4.742 4.340 -0.001 0.000 0.274 57 R C -1.450 174.818 176.300 -0.054 0.000 1.030 57 R CA -1.005 55.048 56.100 -0.080 0.000 0.876 57 R CB 1.149 31.388 30.300 -0.102 0.000 1.259 57 R HN 0.061 nan 8.270 nan 0.000 0.468 58 R N 1.535 122.012 120.500 -0.039 0.000 2.267 58 R HA 0.208 4.547 4.340 -0.001 0.000 0.319 58 R C -0.854 175.421 176.300 -0.043 0.000 1.067 58 R CA -0.111 55.971 56.100 -0.029 0.000 0.936 58 R CB 0.469 30.762 30.300 -0.013 0.000 1.006 58 R HN 0.555 nan 8.270 nan 0.000 0.452 59 N N 3.779 122.457 118.700 -0.038 0.000 2.425 59 N HA 0.192 4.931 4.740 -0.001 0.000 0.268 59 N C -1.204 174.271 175.510 -0.058 0.000 0.991 59 N CA -0.400 52.626 53.050 -0.040 0.000 0.931 59 N CB 2.232 40.728 38.487 0.015 0.000 1.130 59 N HN 0.192 nan 8.380 nan 0.000 0.493 60 V N 2.697 122.565 119.914 -0.075 0.000 2.487 60 V HA 0.344 4.463 4.120 -0.001 0.000 0.298 60 V C 0.025 176.025 176.094 -0.156 0.000 1.028 60 V CA -0.851 61.381 62.300 -0.114 0.000 0.860 60 V CB 1.769 33.532 31.823 -0.099 0.000 0.991 60 V HN 0.358 nan 8.190 nan 0.000 0.427 61 V N 3.797 123.550 119.914 -0.268 0.000 2.417 61 V HA 0.645 4.764 4.120 -0.001 0.000 0.291 61 V C -0.476 175.366 176.094 -0.421 0.000 1.024 61 V CA -0.907 61.176 62.300 -0.361 0.000 0.861 61 V CB 1.540 33.014 31.823 -0.582 0.000 0.985 61 V HN 0.686 nan 8.190 nan 0.000 0.436 62 L N 4.229 125.274 121.223 -0.296 0.000 2.276 62 L HA 0.859 5.198 4.340 -0.001 0.000 0.286 62 L C 0.048 176.768 176.870 -0.249 0.000 1.061 62 L CA 1.033 55.718 54.840 -0.258 0.000 0.807 62 L CB 1.177 43.136 42.059 -0.168 0.000 1.177 62 L HN 1.098 nan 8.230 nan 0.000 0.429 63 T N 1.221 115.644 114.554 -0.218 0.000 2.830 63 T HA 0.306 4.655 4.350 -0.001 0.000 0.322 63 T C 0.600 175.349 174.700 0.081 0.000 1.501 63 T CA 0.056 62.082 62.100 -0.123 0.000 1.036 63 T CB 1.125 69.829 68.868 -0.274 0.000 1.379 63 T HN 0.716 nan 8.240 nan 0.000 0.493 64 S N 1.277 117.006 115.700 0.048 0.000 2.528 64 S HA 0.130 4.599 4.470 -0.001 0.000 0.219 64 S C 0.468 175.072 174.600 0.006 0.000 0.985 64 S CA 0.238 58.461 58.200 0.040 0.000 0.914 64 S CB -0.166 63.035 63.200 0.001 0.000 0.776 64 S HN 0.711 nan 8.310 nan 0.000 0.526 65 D N 3.013 123.454 120.400 0.067 0.000 2.352 65 D HA 0.178 4.817 4.640 -0.001 0.000 0.245 65 D C 1.214 177.582 176.300 0.113 0.000 1.224 65 D CA 0.198 54.246 54.000 0.080 0.000 0.879 65 D CB 1.346 42.230 40.800 0.140 0.000 1.057 65 D HN 0.302 nan 8.370 nan 0.000 0.491 66 T N 0.040 114.579 114.554 -0.024 0.000 3.118 66 T HA -0.032 4.317 4.350 -0.001 0.000 0.260 66 T C 1.269 176.010 174.700 0.068 0.000 1.139 66 T CA 0.147 62.204 62.100 -0.073 0.000 1.085 66 T CB 0.005 68.777 68.868 -0.160 0.000 0.934 66 T HN 0.177 nan 8.240 nan 0.000 0.518 67 S N 0.493 116.249 115.700 0.094 0.000 2.577 67 S HA 0.320 4.789 4.470 -0.001 0.000 0.219 67 S C -0.001 174.668 174.600 0.115 0.000 0.962 67 S CA -0.816 57.434 58.200 0.082 0.000 0.921 67 S CB -0.449 62.779 63.200 0.046 0.000 0.789 67 S HN 0.611 nan 8.310 nan 0.000 0.497 68 F N 4.007 123.985 119.950 0.046 0.000 2.502 68 F HA 0.356 4.882 4.527 -0.001 0.000 0.371 68 F C 0.379 176.182 175.800 0.005 0.000 1.083 68 F CA -0.029 57.986 58.000 0.024 0.000 1.174 68 F CB 0.230 39.244 39.000 0.024 0.000 1.096 68 F HN -0.001 nan 8.300 nan 0.000 0.545 69 N N 5.749 124.283 118.700 -0.277 0.000 2.751 69 N HA 0.157 4.896 4.740 -0.001 0.000 0.234 69 N C -1.976 173.361 175.510 -0.289 0.000 1.403 69 N CA -0.250 52.703 53.050 -0.161 0.000 0.747 69 N CB 0.662 39.121 38.487 -0.045 0.000 1.326 69 N HN 0.249 nan 8.380 nan 0.000 0.532 70 V N 1.106 120.750 119.914 -0.450 0.000 2.481 70 V HA 0.361 4.480 4.120 -0.001 0.000 0.286 70 V C 0.640 176.648 176.094 -0.144 0.000 1.042 70 V CA -0.779 61.308 62.300 -0.356 0.000 0.928 70 V CB 1.542 33.059 31.823 -0.511 0.000 0.986 70 V HN 0.356 nan 8.190 nan 0.000 0.462 71 E N 2.596 122.749 120.200 -0.079 0.000 2.417 71 E HA 0.303 4.652 4.350 -0.001 0.000 0.261 71 E C 1.113 177.711 176.600 -0.003 0.000 1.000 71 E CA 1.224 57.603 56.400 -0.034 0.000 0.919 71 E CB 0.844 30.530 29.700 -0.022 0.000 0.955 71 E HN 1.005 nan 8.360 nan 0.000 0.455 72 G N 2.500 111.299 108.800 -0.002 0.000 2.194 72 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.236 72 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.236 72 G C -0.101 174.806 174.900 0.012 0.000 0.987 72 G CA 0.122 45.230 45.100 0.014 0.000 0.635 72 G HN 0.465 nan 8.290 nan 0.000 0.520 73 V N 1.582 121.492 119.914 -0.007 0.000 2.604 73 V HA 0.597 4.716 4.120 -0.001 0.000 0.305 73 V C -0.951 175.135 176.094 -0.013 0.000 1.043 73 V CA -1.066 61.219 62.300 -0.024 0.000 0.888 73 V CB 1.973 33.744 31.823 -0.086 0.000 0.995 73 V HN 0.224 nan 8.190 nan 0.000 0.429 74 D N 2.237 122.617 120.400 -0.033 0.000 2.175 74 D HA 0.494 5.133 4.640 -0.001 0.000 0.248 74 D C -0.528 175.721 176.300 -0.085 0.000 1.047 74 D CA -0.111 53.864 54.000 -0.042 0.000 0.883 74 D CB 2.590 43.359 40.800 -0.052 0.000 1.180 74 D HN 0.286 nan 8.370 nan 0.000 0.438 75 V N 2.691 122.544 119.914 -0.102 0.000 2.547 75 V HA 0.603 4.722 4.120 -0.001 0.000 0.299 75 V C -0.303 175.572 176.094 -0.365 0.000 1.040 75 V CA -0.514 61.630 62.300 -0.260 0.000 0.913 75 V CB 1.372 33.089 31.823 -0.177 0.000 0.992 75 V HN 0.477 nan 8.190 nan 0.000 0.449 76 I N 2.844 123.133 120.570 -0.468 0.000 2.934 76 I HA 0.633 4.802 4.170 -0.001 0.000 0.306 76 I C -0.269 175.528 176.117 -0.533 0.000 1.110 76 I CA -0.704 60.330 61.300 -0.443 0.000 1.019 76 I CB 2.426 40.283 38.000 -0.238 0.000 1.227 76 I HN 0.558 nan 8.210 nan 0.000 0.434 77 H N 1.197 120.213 119.070 -0.090 0.000 3.233 77 H HA 0.411 4.966 4.556 -0.001 0.000 0.263 77 H C -0.226 175.062 175.328 -0.068 0.000 1.168 77 H CA 0.031 56.031 56.048 -0.080 0.000 1.159 77 H CB 1.203 30.933 29.762 -0.053 0.000 1.593 77 H HN 0.640 nan 8.280 nan 0.000 0.580 78 S N 0.132 115.837 115.700 0.009 0.000 2.569 78 S HA 0.308 4.777 4.470 -0.001 0.000 0.280 78 S C 1.157 175.712 174.600 -0.075 0.000 1.111 78 S CA -0.596 57.594 58.200 -0.016 0.000 0.887 78 S CB 1.022 64.223 63.200 0.003 0.000 1.095 78 S HN -0.064 nan 8.310 nan 0.000 0.476 79 I N 2.467 122.993 120.570 -0.075 0.000 2.151 79 I HA -0.126 4.043 4.170 -0.001 0.000 0.243 79 I C 2.218 178.189 176.117 -0.243 0.000 1.080 79 I CA 1.634 62.852 61.300 -0.135 0.000 1.339 79 I CB -0.965 36.994 38.000 -0.069 0.000 1.039 79 I HN 0.724 nan 8.210 nan 0.000 0.409 80 E N 0.560 120.688 120.200 -0.120 0.000 2.333 80 E HA -0.194 4.155 4.350 -0.001 0.000 0.198 80 E C 1.557 178.083 176.600 -0.123 0.000 1.007 80 E CA 0.709 57.068 56.400 -0.067 0.000 0.845 80 E CB -0.229 29.518 29.700 0.079 0.000 0.766 80 E HN 0.528 nan 8.360 nan 0.000 0.507 81 D N 0.678 120.998 120.400 -0.132 0.000 2.218 81 D HA -0.117 4.522 4.640 -0.001 0.000 0.204 81 D C 1.992 178.193 176.300 -0.164 0.000 0.976 81 D CA 0.498 54.433 54.000 -0.109 0.000 0.853 81 D CB -0.156 40.583 40.800 -0.101 0.000 0.939 81 D HN 0.281 nan 8.370 nan 0.000 0.481 82 I N 0.311 120.687 120.570 -0.323 0.000 2.226 82 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 82 I C 1.794 177.784 176.117 -0.212 0.000 1.100 82 I CA 1.035 62.139 61.300 -0.326 0.000 1.374 82 I CB -0.284 37.433 38.000 -0.472 0.000 1.057 82 I HN 0.007 nan 8.210 nan 0.000 0.413 83 Y N 0.349 120.651 120.300 0.003 0.000 2.571 83 Y HA -0.133 4.417 4.550 -0.000 0.000 0.294 83 Y C 2.465 178.369 175.900 0.006 0.000 1.141 83 Y CA 0.350 58.454 58.100 0.007 0.000 1.308 83 Y CB -0.747 37.719 38.460 0.010 0.000 1.002 83 Y HN 0.179 nan 8.280 nan 0.000 0.551 84 Q N 0.338 120.197 119.800 0.099 0.000 2.096 84 Q HA 0.052 4.391 4.340 -0.001 0.000 0.197 84 Q C 0.463 176.487 176.000 0.040 0.000 0.964 84 Q CA 0.553 56.392 55.803 0.061 0.000 0.838 84 Q CB -0.467 28.289 28.738 0.029 0.000 0.906 84 Q HN 0.405 nan 8.270 nan 0.000 0.444 85 L N 3.328 124.561 121.223 0.017 0.000 2.578 85 L HA 0.037 4.376 4.340 -0.001 0.000 0.279 85 L C -1.853 175.036 176.870 0.033 0.000 1.227 85 L CA -1.079 53.768 54.840 0.011 0.000 0.900 85 L CB -0.339 41.713 42.059 -0.011 0.000 1.144 85 L HN 0.122 nan 8.230 nan 0.000 0.496 86 P HA 0.496 nan 4.420 nan 0.000 0.282 86 P C 0.181 177.516 177.300 0.059 0.000 1.259 86 P CA 0.099 63.226 63.100 0.045 0.000 0.826 86 P CB 1.664 33.388 31.700 0.039 0.000 1.064 87 G N -0.058 108.785 108.800 0.071 0.000 2.587 87 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.212 87 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.212 87 G C -1.021 173.950 174.900 0.118 0.000 1.327 87 G CA -0.559 44.604 45.100 0.104 0.000 0.898 87 G HN 0.910 nan 8.290 nan 0.000 0.551 88 H N -0.045 119.017 119.070 -0.014 0.000 2.782 88 H HA 0.475 5.030 4.556 -0.001 0.000 0.285 88 H C -0.173 175.051 175.328 -0.174 0.000 1.093 88 H CA -0.282 55.656 56.048 -0.183 0.000 1.410 88 H CB 0.553 30.096 29.762 -0.366 0.000 1.439 88 H HN 0.381 nan 8.280 nan 0.000 0.469 89 V N 7.345 127.031 119.914 -0.380 0.000 2.398 89 V HA 0.175 4.294 4.120 -0.001 0.000 0.286 89 V C -0.460 175.335 176.094 -0.499 0.000 1.026 89 V CA -0.526 61.614 62.300 -0.268 0.000 0.868 89 V CB 1.014 32.781 31.823 -0.093 0.000 0.982 89 V HN 0.566 nan 8.190 nan 0.000 0.443 90 F N 4.618 124.488 119.950 -0.133 0.000 2.388 90 F HA 0.511 5.038 4.527 -0.001 0.000 0.358 90 F C 0.332 176.191 175.800 0.099 0.000 1.122 90 F CA -0.865 57.115 58.000 -0.033 0.000 1.056 90 F CB 1.259 40.245 39.000 -0.023 0.000 1.155 90 F HN 0.230 nan 8.300 nan 0.000 0.461 91 I N 4.716 125.468 120.570 0.302 0.000 2.505 91 I HA -0.107 4.062 4.170 -0.001 0.000 0.287 91 I C 0.684 177.096 176.117 0.492 0.000 1.104 91 I CA 0.653 62.142 61.300 0.315 0.000 1.387 91 I CB -0.514 37.667 38.000 0.301 0.000 1.404 91 I HN 0.757 nan 8.210 nan 0.000 0.528 92 F N 4.384 124.409 119.950 0.125 0.000 2.731 92 F HA 0.401 4.927 4.527 -0.002 0.000 0.298 92 F C 1.172 176.985 175.800 0.022 0.000 1.106 92 F CA 0.574 58.662 58.000 0.146 0.000 1.329 92 F CB 0.809 39.860 39.000 0.085 0.000 1.100 92 F HN 0.653 nan 8.300 nan 0.000 0.592 93 G N -0.037 108.495 108.800 -0.446 0.000 2.355 93 G HA2 0.243 4.202 3.960 -0.001 0.000 0.619 93 G HA3 0.243 4.202 3.960 -0.001 0.000 0.619 93 G C -0.327 174.289 174.900 -0.474 0.000 1.337 93 G CA -0.697 43.893 45.100 -0.850 0.000 0.993 93 G HN 0.404 nan 8.290 nan 0.000 0.599 94 G N -1.426 107.159 108.800 -0.359 0.000 3.075 94 G HA2 0.491 4.450 3.960 -0.001 0.000 0.156 94 G HA3 0.491 4.450 3.960 -0.001 0.000 0.156 94 G C 1.141 175.874 174.900 -0.280 0.000 1.403 94 G CA 1.117 46.020 45.100 -0.329 0.000 1.033 94 G HN 0.993 nan 8.290 nan 0.000 0.589 95 Q N -0.961 118.854 119.800 0.026 0.000 2.062 95 Q HA -0.174 4.165 4.340 -0.001 0.000 0.209 95 Q C 2.518 178.554 176.000 0.060 0.000 0.996 95 Q CA 2.709 58.605 55.803 0.155 0.000 0.859 95 Q CB -0.618 28.213 28.738 0.156 0.000 0.920 95 Q HN 0.513 nan 8.270 nan 0.000 0.415 96 T N 1.340 115.891 114.554 -0.006 0.000 2.684 96 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 96 T C 1.793 176.471 174.700 -0.037 0.000 1.036 96 T CA 1.335 63.426 62.100 -0.014 0.000 1.148 96 T CB -0.243 68.610 68.868 -0.024 0.000 0.863 96 T HN 0.252 nan 8.240 nan 0.000 0.436 97 L N -0.463 120.687 121.223 -0.122 0.000 2.056 97 L HA -0.006 4.333 4.340 -0.001 0.000 0.207 97 L C 2.280 179.126 176.870 -0.040 0.000 1.078 97 L CA 1.403 56.161 54.840 -0.137 0.000 0.749 97 L CB -0.401 41.504 42.059 -0.257 0.000 0.901 97 L HN 0.307 nan 8.230 nan 0.000 0.433 98 F N 0.088 120.059 119.950 0.036 0.000 2.134 98 F HA -0.247 4.279 4.527 -0.002 0.000 0.299 98 F C 2.504 178.241 175.800 -0.105 0.000 1.097 98 F CA 0.916 58.911 58.000 -0.009 0.000 1.264 98 F CB -0.198 38.797 39.000 -0.007 0.000 1.001 98 F HN 0.096 nan 8.300 nan 0.000 0.479 99 E N 0.365 120.620 120.200 0.091 0.000 2.070 99 E HA -0.261 4.088 4.350 -0.001 0.000 0.197 99 E C 1.868 178.491 176.600 0.038 0.000 1.004 99 E CA 1.741 58.154 56.400 0.021 0.000 0.805 99 E CB -0.242 29.471 29.700 0.021 0.000 0.744 99 E HN 0.513 nan 8.360 nan 0.000 0.451 100 E N -0.763 119.465 120.200 0.047 0.000 2.358 100 E HA -0.067 4.282 4.350 -0.001 0.000 0.195 100 E C 1.452 178.102 176.600 0.082 0.000 1.010 100 E CA 0.585 57.015 56.400 0.049 0.000 0.856 100 E CB 0.280 29.995 29.700 0.025 0.000 0.795 100 E HN 0.157 nan 8.360 nan 0.000 0.504 101 M N -0.743 118.923 119.600 0.110 0.000 2.379 101 M HA 0.165 4.644 4.480 -0.001 0.000 0.265 101 M C 1.840 178.247 176.300 0.178 0.000 1.095 101 M CA 0.103 55.494 55.300 0.153 0.000 1.075 101 M CB 0.055 32.755 32.600 0.167 0.000 1.443 101 M HN 0.092 nan 8.290 nan 0.000 0.519 102 I N 1.424 122.081 120.570 0.145 0.000 2.361 102 I HA -0.254 3.915 4.170 -0.001 0.000 0.251 102 I C 1.149 177.410 176.117 0.239 0.000 1.133 102 I CA 1.637 63.026 61.300 0.149 0.000 1.413 102 I CB 0.032 38.032 38.000 -0.000 0.000 1.073 102 I HN 0.123 nan 8.210 nan 0.000 0.424 103 D N 0.387 120.890 120.400 0.172 0.000 2.349 103 D HA -0.044 4.595 4.640 -0.001 0.000 0.224 103 D C 1.687 178.067 176.300 0.133 0.000 1.029 103 D CA 0.492 54.580 54.000 0.148 0.000 0.879 103 D CB 0.140 40.995 40.800 0.091 0.000 0.906 103 D HN 0.336 nan 8.370 nan 0.000 0.528 104 K N -0.058 120.445 120.400 0.172 0.000 2.399 104 K HA 0.122 4.441 4.320 -0.001 0.000 0.196 104 K C 0.926 177.632 176.600 0.176 0.000 1.117 104 K CA 0.110 56.493 56.287 0.160 0.000 0.965 104 K CB 0.620 33.256 32.500 0.228 0.000 0.983 104 K HN 0.101 nan 8.250 nan 0.000 0.531 105 V N 0.376 120.430 119.914 0.233 0.000 3.036 105 V HA 0.229 4.348 4.120 -0.001 0.000 0.308 105 V C 0.845 177.090 176.094 0.252 0.000 1.070 105 V CA -0.400 62.043 62.300 0.239 0.000 1.056 105 V CB 0.998 32.974 31.823 0.254 0.000 1.084 105 V HN -0.029 nan 8.190 nan 0.000 0.471 106 D N 1.488 122.015 120.400 0.212 0.000 2.123 106 D HA 0.033 4.672 4.640 -0.001 0.000 0.200 106 D C 0.348 176.830 176.300 0.304 0.000 0.976 106 D CA 1.814 55.929 54.000 0.191 0.000 0.831 106 D CB 0.025 40.915 40.800 0.151 0.000 0.974 106 D HN 0.995 nan 8.370 nan 0.000 0.469 107 D N -1.102 119.498 120.400 0.335 0.000 2.639 107 D HA 0.333 4.972 4.640 -0.001 0.000 0.271 107 D C -0.904 175.479 176.300 0.138 0.000 1.254 107 D CA -0.641 53.547 54.000 0.313 0.000 0.810 107 D CB 1.148 42.092 40.800 0.240 0.000 1.351 107 D HN -0.173 nan 8.370 nan 0.000 0.427 108 M N 0.320 119.886 119.600 -0.056 0.000 2.326 108 M HA 0.332 4.811 4.480 -0.001 0.000 0.292 108 M C -1.588 174.625 176.300 -0.145 0.000 1.081 108 M CA -0.712 54.504 55.300 -0.141 0.000 0.919 108 M CB 2.583 34.898 32.600 -0.476 0.000 1.634 108 M HN 0.293 nan 8.290 nan 0.000 0.451 109 Y N 3.769 124.141 120.300 0.121 0.000 2.504 109 Y HA 0.525 5.074 4.550 -0.001 0.000 0.339 109 Y C -0.070 175.848 175.900 0.029 0.000 0.974 109 Y CA -0.325 57.858 58.100 0.138 0.000 1.232 109 Y CB 0.564 39.146 38.460 0.203 0.000 1.108 109 Y HN 0.491 nan 8.280 nan 0.000 0.509 110 I N 3.120 123.721 120.570 0.051 0.000 2.404 110 I HA 0.300 4.469 4.170 -0.001 0.000 0.293 110 I C -0.290 175.769 176.117 -0.097 0.000 0.992 110 I CA -0.669 60.555 61.300 -0.127 0.000 1.149 110 I CB 1.948 39.806 38.000 -0.237 0.000 1.315 110 I HN 0.435 nan 8.210 nan 0.000 0.446 111 T N 5.504 119.944 114.554 -0.191 0.000 2.753 111 T HA 0.282 4.631 4.350 -0.001 0.000 0.297 111 T C 0.029 174.459 174.700 -0.450 0.000 0.981 111 T CA -0.434 61.501 62.100 -0.274 0.000 0.956 111 T CB 0.983 69.703 68.868 -0.247 0.000 0.936 111 T HN 0.217 nan 8.240 nan 0.000 0.463 112 V N 5.691 125.339 119.914 -0.443 0.000 2.405 112 V HA 0.180 4.299 4.120 -0.001 0.000 0.264 112 V C 0.601 176.433 176.094 -0.437 0.000 1.048 112 V CA -0.726 61.262 62.300 -0.520 0.000 0.966 112 V CB -0.146 31.479 31.823 -0.331 0.000 1.015 112 V HN 0.726 nan 8.190 nan 0.000 0.477 113 I N 5.003 125.255 120.570 -0.530 0.000 2.421 113 I HA 0.164 4.333 4.170 -0.001 0.000 0.291 113 I C 0.957 176.941 176.117 -0.221 0.000 1.089 113 I CA 0.088 61.092 61.300 -0.492 0.000 1.354 113 I CB 0.522 37.961 38.000 -0.935 0.000 1.413 113 I HN 0.624 nan 8.210 nan 0.000 0.513 114 E N 6.134 126.249 120.200 -0.141 0.000 2.515 114 E HA 0.355 4.705 4.350 -0.001 0.000 0.315 114 E C 0.612 177.202 176.600 -0.016 0.000 1.523 114 E CA -0.105 56.251 56.400 -0.075 0.000 1.704 114 E CB 0.395 30.043 29.700 -0.087 0.000 1.395 114 E HN 0.838 nan 8.360 nan 0.000 0.490 115 G N 0.450 109.275 108.800 0.041 0.000 2.649 115 G HA2 0.489 4.448 3.960 -0.001 0.000 0.290 115 G HA3 0.489 4.448 3.960 -0.001 0.000 0.290 115 G C -1.191 173.777 174.900 0.113 0.000 1.426 115 G CA -0.856 44.276 45.100 0.053 0.000 0.794 115 G HN 0.022 nan 8.290 nan 0.000 0.483 116 K N 0.522 120.893 120.400 -0.048 0.000 2.483 116 K HA 0.504 4.823 4.320 -0.001 0.000 0.256 116 K C -1.550 174.990 176.600 -0.099 0.000 0.961 116 K CA -0.320 55.987 56.287 0.033 0.000 0.873 116 K CB 1.972 34.474 32.500 0.003 0.000 1.107 116 K HN 0.309 nan 8.250 nan 0.000 0.432 117 F N 0.958 120.945 119.950 0.063 0.000 2.507 117 F HA 0.413 4.939 4.527 -0.001 0.000 0.327 117 F C 0.800 176.573 175.800 -0.046 0.000 1.068 117 F CA -1.130 56.890 58.000 0.034 0.000 0.965 117 F CB 1.476 40.557 39.000 0.135 0.000 1.192 117 F HN 0.309 nan 8.300 nan 0.000 0.476 118 R N 1.315 121.820 120.500 0.008 0.000 2.421 118 R HA 0.494 4.833 4.340 -0.001 0.000 0.305 118 R C -0.366 175.770 176.300 -0.273 0.000 1.039 118 R CA 0.118 56.104 56.100 -0.191 0.000 1.003 118 R CB -0.049 29.992 30.300 -0.432 0.000 0.959 118 R HN 0.871 nan 8.270 nan 0.000 0.427 119 G N 1.945 110.691 108.800 -0.090 0.000 2.642 119 G HA2 0.263 4.222 3.960 -0.001 0.000 0.293 119 G HA3 0.263 4.222 3.960 -0.001 0.000 0.293 119 G C -0.926 174.131 174.900 0.262 0.000 1.341 119 G CA -0.574 44.535 45.100 0.016 0.000 0.916 119 G HN 0.732 nan 8.290 nan 0.000 0.474 120 D N -1.915 118.670 120.400 0.308 0.000 2.525 120 D HA 0.165 4.804 4.640 -0.001 0.000 0.231 120 D C 0.570 177.028 176.300 0.263 0.000 1.216 120 D CA 0.277 54.469 54.000 0.319 0.000 0.813 120 D CB 0.474 41.426 40.800 0.254 0.000 1.108 120 D HN 0.523 nan 8.370 nan 0.000 0.524 121 T N -2.141 112.496 114.554 0.138 0.000 2.916 121 T HA 0.699 5.048 4.350 -0.001 0.000 0.305 121 T C -0.947 173.771 174.700 0.031 0.000 1.119 121 T CA -0.738 61.472 62.100 0.184 0.000 1.008 121 T CB 1.569 70.500 68.868 0.106 0.000 1.129 121 T HN -0.042 nan 8.240 nan 0.000 0.480 122 F N 0.690 120.736 119.950 0.160 0.000 2.576 122 F HA 0.632 5.158 4.527 -0.002 0.000 0.313 122 F C -0.431 175.508 175.800 0.231 0.000 1.078 122 F CA -1.381 56.728 58.000 0.181 0.000 0.921 122 F CB 1.862 40.934 39.000 0.121 0.000 1.232 122 F HN 0.662 nan 8.300 nan 0.000 0.459 123 F N 5.711 125.793 119.950 0.221 0.000 2.443 123 F HA 0.365 4.891 4.527 -0.002 0.000 0.353 123 F C -1.935 173.938 175.800 0.121 0.000 1.101 123 F CA -2.301 55.765 58.000 0.111 0.000 1.226 123 F CB 0.550 39.504 39.000 -0.078 0.000 1.140 123 F HN 0.129 nan 8.300 nan 0.000 0.557 124 P HA 0.096 nan 4.420 nan 0.000 0.271 124 P C -2.687 174.595 177.300 -0.029 0.000 1.216 124 P CA -1.170 61.829 63.100 -0.168 0.000 0.776 124 P CB -0.122 31.427 31.700 -0.252 0.000 0.881 125 P HA -0.009 nan 4.420 nan 0.000 0.266 125 P C -0.876 176.495 177.300 0.118 0.000 1.193 125 P CA 0.847 63.954 63.100 0.012 0.000 0.770 125 P CB -0.122 31.564 31.700 -0.022 0.000 0.836 126 Y N -1.845 118.445 120.300 -0.017 0.000 2.625 126 Y HA 0.723 5.272 4.550 -0.002 0.000 0.338 126 Y C -0.677 175.223 175.900 -0.001 0.000 1.123 126 Y CA -1.179 56.931 58.100 0.016 0.000 1.046 126 Y CB 0.769 39.213 38.460 -0.026 0.000 1.299 126 Y HN 0.341 nan 8.280 nan 0.000 0.464 127 T N -0.852 113.824 114.554 0.203 0.000 2.885 127 T HA 0.407 4.756 4.350 -0.001 0.000 0.285 127 T C -0.290 174.549 174.700 0.232 0.000 1.019 127 T CA -0.602 61.569 62.100 0.117 0.000 1.010 127 T CB 1.338 70.281 68.868 0.125 0.000 1.022 127 T HN 0.595 nan 8.240 nan 0.000 0.466 128 F N 0.275 120.387 119.950 0.271 0.000 2.748 128 F HA 0.151 4.677 4.527 -0.002 0.000 0.299 128 F C 2.345 178.255 175.800 0.183 0.000 1.154 128 F CA 0.176 58.345 58.000 0.280 0.000 1.446 128 F CB -0.428 38.683 39.000 0.185 0.000 1.112 128 F HN 0.710 nan 8.300 nan 0.000 0.584 129 E N 0.157 120.519 120.200 0.271 0.000 2.219 129 E HA -0.222 4.127 4.350 -0.001 0.000 0.198 129 E C 0.878 177.524 176.600 0.078 0.000 0.998 129 E CA 1.440 57.927 56.400 0.146 0.000 0.818 129 E CB -0.063 29.696 29.700 0.099 0.000 0.741 129 E HN 0.409 nan 8.360 nan 0.000 0.477 130 D N -1.988 118.456 120.400 0.073 0.000 2.407 130 D HA 0.062 4.701 4.640 -0.001 0.000 0.208 130 D C -0.663 175.372 176.300 -0.441 0.000 1.083 130 D CA 0.260 54.137 54.000 -0.206 0.000 0.844 130 D CB 0.262 40.902 40.800 -0.266 0.000 0.967 130 D HN 0.086 nan 8.370 nan 0.000 0.506 131 W N 1.445 122.805 121.300 0.100 0.000 2.968 131 W HA 0.283 4.943 4.660 0.000 0.000 0.337 131 W C -0.218 176.428 176.519 0.210 0.000 1.060 131 W CA -0.989 56.417 57.345 0.102 0.000 1.240 131 W CB 1.292 30.769 29.460 0.029 0.000 1.370 131 W HN -0.315 nan 8.180 nan 0.000 0.459 132 E N 1.800 122.195 120.200 0.325 0.000 2.301 132 E HA 0.448 4.797 4.350 -0.001 0.000 0.275 132 E C -0.874 175.859 176.600 0.222 0.000 1.030 132 E CA -0.511 56.025 56.400 0.226 0.000 0.852 132 E CB 1.264 31.022 29.700 0.097 0.000 1.060 132 E HN 0.261 nan 8.360 nan 0.000 0.401 133 V N 5.303 125.317 119.914 0.168 0.000 2.313 133 V HA 0.140 4.259 4.120 -0.001 0.000 0.252 133 V C 1.061 177.181 176.094 0.044 0.000 1.112 133 V CA 0.504 62.872 62.300 0.114 0.000 0.984 133 V CB -0.004 31.840 31.823 0.035 0.000 1.157 133 V HN 0.892 nan 8.190 nan 0.000 0.493 134 A N 4.313 127.128 122.820 -0.008 0.000 2.015 134 A HA 0.145 4.465 4.320 -0.001 0.000 0.219 134 A C 1.076 178.691 177.584 0.052 0.000 1.163 134 A CA 1.192 53.208 52.037 -0.035 0.000 0.646 134 A CB -0.007 18.860 19.000 -0.221 0.000 0.806 134 A HN 1.005 nan 8.150 nan 0.000 0.448 135 S N -2.584 113.174 115.700 0.098 0.000 2.558 135 S HA 0.545 5.014 4.470 -0.001 0.000 0.277 135 S C -0.841 173.840 174.600 0.134 0.000 1.143 135 S CA 0.042 58.319 58.200 0.128 0.000 0.865 135 S CB 1.118 64.429 63.200 0.185 0.000 1.102 135 S HN 0.655 nan 8.310 nan 0.000 0.454 136 S N 1.299 117.060 115.700 0.100 0.000 2.779 136 S HA 0.659 5.128 4.470 -0.001 0.000 0.293 136 S C -1.455 173.192 174.600 0.078 0.000 1.150 136 S CA -0.446 57.804 58.200 0.083 0.000 1.057 136 S CB 0.736 63.950 63.200 0.024 0.000 1.021 136 S HN 0.952 nan 8.310 nan 0.000 0.485 137 V N 4.925 124.911 119.914 0.121 0.000 2.483 137 V HA 0.433 4.552 4.120 -0.001 0.000 0.297 137 V C 0.138 176.249 176.094 0.027 0.000 1.027 137 V CA -0.864 61.510 62.300 0.122 0.000 0.855 137 V CB 1.704 33.670 31.823 0.239 0.000 0.995 137 V HN 0.862 nan 8.190 nan 0.000 0.424 138 E N 2.845 123.010 120.200 -0.057 0.000 2.493 138 E HA 0.182 4.531 4.350 -0.001 0.000 0.255 138 E C 0.749 177.210 176.600 -0.232 0.000 0.999 138 E CA 0.095 56.382 56.400 -0.189 0.000 0.934 138 E CB 0.939 30.553 29.700 -0.143 0.000 0.940 138 E HN 0.895 nan 8.360 nan 0.000 0.473 139 G N 3.693 112.139 108.800 -0.590 0.000 2.432 139 G HA2 0.003 3.962 3.960 -0.001 0.000 0.239 139 G HA3 0.003 3.962 3.960 -0.001 0.000 0.239 139 G C -0.268 174.355 174.900 -0.462 0.000 1.291 139 G CA -0.309 44.389 45.100 -0.670 0.000 0.863 139 G HN 0.367 nan 8.290 nan 0.000 0.560 140 K N 0.768 121.084 120.400 -0.140 0.000 2.143 140 K HA 0.418 4.737 4.320 -0.001 0.000 0.272 140 K C 0.238 176.834 176.600 -0.006 0.000 1.001 140 K CA -0.324 55.925 56.287 -0.064 0.000 0.915 140 K CB 1.353 33.857 32.500 0.008 0.000 1.047 140 K HN 0.292 nan 8.250 nan 0.000 0.458 141 L N 2.590 123.806 121.223 -0.012 0.000 2.343 141 L HA 0.479 4.819 4.340 -0.001 0.000 0.275 141 L C -0.127 176.763 176.870 0.033 0.000 1.056 141 L CA -0.492 54.367 54.840 0.032 0.000 0.804 141 L CB 1.220 43.283 42.059 0.007 0.000 1.203 141 L HN 0.866 nan 8.230 nan 0.000 0.440 142 D N -0.784 119.642 120.400 0.044 0.000 3.309 142 D HA 0.100 4.739 4.640 -0.001 0.000 0.335 142 D C 0.408 176.730 176.300 0.037 0.000 1.393 142 D CA -0.598 53.423 54.000 0.035 0.000 0.963 142 D CB 0.783 41.604 40.800 0.036 0.000 1.431 142 D HN 0.315 nan 8.370 nan 0.000 0.583 143 E N -0.698 119.523 120.200 0.035 0.000 2.110 143 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 143 E C 1.319 177.949 176.600 0.051 0.000 0.988 143 E CA 1.462 57.886 56.400 0.039 0.000 0.804 143 E CB 0.120 29.841 29.700 0.036 0.000 0.745 143 E HN 0.316 nan 8.360 nan 0.000 0.458 144 K N 0.003 120.432 120.400 0.048 0.000 2.361 144 K HA 0.129 4.448 4.320 -0.001 0.000 0.196 144 K C -0.035 176.576 176.600 0.019 0.000 1.039 144 K CA 0.251 56.570 56.287 0.053 0.000 1.001 144 K CB 0.214 32.741 32.500 0.045 0.000 0.795 144 K HN 0.042 nan 8.250 nan 0.000 0.495 145 N N 1.311 120.025 118.700 0.024 0.000 2.716 145 N HA 0.079 4.818 4.740 -0.001 0.000 0.253 145 N C -0.224 175.319 175.510 0.055 0.000 1.170 145 N CA 0.101 53.157 53.050 0.009 0.000 0.807 145 N CB 1.652 40.160 38.487 0.035 0.000 1.183 145 N HN 0.096 nan 8.380 nan 0.000 0.524 146 T N -2.272 112.309 114.554 0.045 0.000 3.003 146 T HA 0.240 4.589 4.350 -0.001 0.000 0.261 146 T C 0.652 175.388 174.700 0.059 0.000 1.003 146 T CA -0.038 62.094 62.100 0.055 0.000 0.917 146 T CB 0.496 69.398 68.868 0.056 0.000 1.084 146 T HN 0.282 nan 8.240 nan 0.000 0.522 147 I N 4.325 124.933 120.570 0.063 0.000 2.315 147 I HA 0.419 4.588 4.170 -0.001 0.000 0.291 147 I C -2.520 173.691 176.117 0.155 0.000 1.006 147 I CA -2.798 58.543 61.300 0.070 0.000 1.265 147 I CB 1.267 39.301 38.000 0.057 0.000 1.387 147 I HN -0.139 nan 8.210 nan 0.000 0.475 148 P HA 0.083 nan 4.420 nan 0.000 0.266 148 P C -1.442 175.845 177.300 -0.022 0.000 1.195 148 P CA 0.560 63.645 63.100 -0.024 0.000 0.768 148 P CB 0.216 31.869 31.700 -0.078 0.000 0.838 149 H N -1.149 117.744 119.070 -0.295 0.000 3.079 149 H HA 0.473 5.028 4.556 -0.002 0.000 0.356 149 H C -1.397 173.616 175.328 -0.525 0.000 1.221 149 H CA -0.755 55.034 56.048 -0.432 0.000 1.185 149 H CB 0.586 30.032 29.762 -0.527 0.000 1.882 149 H HN 0.146 nan 8.280 nan 0.000 0.543 150 T N 2.832 117.108 114.554 -0.463 0.000 2.812 150 T HA 0.373 4.722 4.350 -0.001 0.000 0.282 150 T C -0.568 173.884 174.700 -0.413 0.000 0.990 150 T CA -0.535 61.306 62.100 -0.432 0.000 0.960 150 T CB 0.500 69.232 68.868 -0.227 0.000 0.948 150 T HN 0.283 nan 8.240 nan 0.000 0.438 151 F N 3.341 123.232 119.950 -0.099 0.000 2.413 151 F HA 0.423 4.949 4.527 -0.002 0.000 0.359 151 F C 0.285 176.092 175.800 0.013 0.000 1.122 151 F CA -1.128 56.819 58.000 -0.088 0.000 1.160 151 F CB 0.106 39.091 39.000 -0.024 0.000 1.146 151 F HN 0.216 nan 8.300 nan 0.000 0.514 152 L N 4.013 125.344 121.223 0.180 0.000 2.295 152 L HA 0.380 4.719 4.340 -0.001 0.000 0.285 152 L C -0.121 176.878 176.870 0.214 0.000 1.035 152 L CA -0.564 54.381 54.840 0.175 0.000 0.806 152 L CB 1.417 43.559 42.059 0.139 0.000 1.214 152 L HN 0.607 nan 8.230 nan 0.000 0.426 153 H N 4.827 123.935 119.070 0.065 0.000 2.581 153 H HA 0.520 5.075 4.556 -0.001 0.000 0.308 153 H C -1.206 174.097 175.328 -0.041 0.000 1.040 153 H CA -0.811 55.173 56.048 -0.106 0.000 1.231 153 H CB 0.954 30.663 29.762 -0.089 0.000 1.396 153 H HN 0.448 nan 8.280 nan 0.000 0.467 154 L N 6.700 127.911 121.223 -0.021 0.000 2.334 154 L HA 0.465 4.804 4.340 -0.001 0.000 0.276 154 L C -0.427 176.489 176.870 0.078 0.000 1.014 154 L CA -0.827 54.040 54.840 0.044 0.000 0.815 154 L CB 2.242 44.329 42.059 0.047 0.000 1.268 154 L HN 0.563 nan 8.230 nan 0.000 0.428 155 I N 2.410 123.086 120.570 0.177 0.000 2.436 155 I HA 0.358 4.527 4.170 -0.001 0.000 0.289 155 I C 0.087 176.325 176.117 0.201 0.000 1.010 155 I CA -0.709 60.700 61.300 0.181 0.000 1.098 155 I CB 2.027 40.002 38.000 -0.041 0.000 1.266 155 I HN 0.649 nan 8.210 nan 0.000 0.434 156 R N 6.555 127.049 120.500 -0.009 0.000 2.502 156 R HA 0.077 4.416 4.340 -0.001 0.000 0.292 156 R C -0.081 176.027 176.300 -0.319 0.000 0.998 156 R CA 0.091 55.793 56.100 -0.664 0.000 1.056 156 R CB 0.534 30.352 30.300 -0.805 0.000 0.939 156 R HN 0.555 nan 8.270 nan 0.000 0.411 157 K N 0.000 120.217 120.400 -0.305 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 -0.163 0.000 0.838 157 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543