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 3lg4_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH YKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IIGGQTLFEE 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 0.000 174.767 174.700 0.112 0.000 1.109 1 T CA 0.000 62.112 62.100 0.020 0.000 1.349 1 T CB 0.000 68.812 68.868 -0.092 0.000 0.612 2 L N 1.551 122.803 121.223 0.048 0.000 2.343 2 L HA 0.791 5.131 4.340 0.001 0.000 0.278 2 L C -0.744 176.153 176.870 0.044 0.000 0.996 2 L CA 0.053 54.889 54.840 -0.008 0.000 0.831 2 L CB 1.734 43.770 42.059 -0.038 0.000 1.232 2 L HN 0.941 nan 8.230 nan 0.000 0.413 3 S N 4.675 120.349 115.700 -0.044 0.000 2.536 3 S HA 0.640 5.110 4.470 0.001 0.000 0.298 3 S C -0.384 174.339 174.600 0.205 0.000 1.083 3 S CA -0.535 57.732 58.200 0.113 0.000 0.995 3 S CB 1.740 65.024 63.200 0.140 0.000 1.058 3 S HN 0.494 nan 8.310 nan 0.000 0.488 4 I N 2.385 123.129 120.570 0.290 0.000 2.396 4 I HA 0.374 4.545 4.170 0.001 0.000 0.292 4 I C -1.020 175.346 176.117 0.415 0.000 0.999 4 I CA -0.567 60.955 61.300 0.369 0.000 1.310 4 I CB 1.195 39.389 38.000 0.323 0.000 1.404 4 I HN 0.366 nan 8.210 nan 0.000 0.496 5 L N 8.718 130.219 121.223 0.462 0.000 2.372 5 L HA 0.664 5.004 4.340 0.001 0.000 0.273 5 L C -1.277 175.784 176.870 0.318 0.000 0.989 5 L CA -0.260 54.803 54.840 0.372 0.000 0.841 5 L CB 1.453 43.708 42.059 0.326 0.000 1.225 5 L HN 0.376 nan 8.230 nan 0.000 0.414 6 V N 4.072 124.034 119.914 0.081 0.000 3.087 6 V HA 0.948 5.069 4.120 0.001 0.000 0.306 6 V C -1.183 174.848 176.094 -0.105 0.000 1.187 6 V CA 0.037 62.283 62.300 -0.089 0.000 0.999 6 V CB 2.353 33.759 31.823 -0.695 0.000 1.049 6 V HN 0.956 nan 8.190 nan 0.000 0.431 7 A N 3.728 126.539 122.820 -0.015 0.000 2.311 7 A HA 0.886 5.207 4.320 0.001 0.000 0.306 7 A C -0.971 176.691 177.584 0.130 0.000 1.189 7 A CA -0.239 51.803 52.037 0.010 0.000 0.791 7 A CB 0.421 19.536 19.000 0.192 0.000 1.172 7 A HN 1.639 nan 8.150 nan 0.000 0.481 8 H N 0.373 119.384 119.070 -0.097 0.000 2.747 8 H HA 0.732 5.288 4.556 0.001 0.000 0.371 8 H C -0.414 174.794 175.328 -0.200 0.000 1.161 8 H CA -0.658 55.368 56.048 -0.037 0.000 1.167 8 H CB 1.086 30.825 29.762 -0.040 0.000 1.732 8 H HN 0.499 nan 8.280 nan 0.000 0.544 9 D N 1.718 122.145 120.400 0.044 0.000 2.425 9 D HA -0.009 4.631 4.640 0.001 0.000 0.274 9 D C 1.189 177.610 176.300 0.201 0.000 1.242 9 D CA -0.631 53.353 54.000 -0.028 0.000 1.060 9 D CB 0.461 41.311 40.800 0.083 0.000 1.112 9 D HN 0.605 nan 8.370 nan 0.000 0.561 10 L N -1.608 119.695 121.223 0.133 0.000 2.265 10 L HA -0.130 4.210 4.340 0.001 0.000 0.215 10 L C 1.415 178.382 176.870 0.161 0.000 1.117 10 L CA 1.214 56.133 54.840 0.133 0.000 0.782 10 L CB -0.545 41.558 42.059 0.073 0.000 0.914 10 L HN 0.355 nan 8.230 nan 0.000 0.441 11 Q N -0.546 119.370 119.800 0.195 0.000 2.186 11 Q HA 0.238 4.579 4.340 0.001 0.000 0.241 11 Q C -0.120 176.065 176.000 0.309 0.000 0.849 11 Q CA -0.241 55.702 55.803 0.233 0.000 1.053 11 Q CB 0.641 29.546 28.738 0.279 0.000 1.146 11 Q HN 0.123 nan 8.270 nan 0.000 0.475 12 R N -0.730 119.889 120.500 0.199 0.000 3.641 12 R HA -0.162 4.178 4.340 0.001 0.000 0.286 12 R C -0.685 175.703 176.300 0.148 0.000 1.153 12 R CA 0.286 56.422 56.100 0.060 0.000 0.775 12 R CB -2.241 28.064 30.300 0.008 0.000 1.215 12 R HN 0.125 nan 8.270 nan 0.000 0.474 13 V N 1.675 121.588 119.914 -0.003 0.000 2.637 13 V HA 0.048 4.169 4.120 0.001 0.000 0.296 13 V C 1.795 177.933 176.094 0.073 0.000 1.046 13 V CA 0.980 63.063 62.300 -0.362 0.000 1.066 13 V CB 1.070 32.776 31.823 -0.196 0.000 0.968 13 V HN 0.384 nan 8.190 nan 0.000 0.483 14 I N 1.339 121.893 120.570 -0.027 0.000 4.433 14 I HA 0.676 4.847 4.170 0.001 0.000 0.322 14 I C 0.765 176.791 176.117 -0.153 0.000 1.284 14 I CA 0.289 61.644 61.300 0.092 0.000 1.269 14 I CB 0.855 38.971 38.000 0.193 0.000 1.219 14 I HN 0.628 nan 8.210 nan 0.000 0.436 15 G N 0.971 109.687 108.800 -0.141 0.000 2.698 15 G HA2 0.564 4.525 3.960 0.001 0.000 0.293 15 G HA3 0.564 4.525 3.960 0.001 0.000 0.293 15 G C -2.210 172.695 174.900 0.008 0.000 1.437 15 G CA -0.480 44.529 45.100 -0.152 0.000 0.852 15 G HN 0.112 nan 8.290 nan 0.000 0.499 16 F N 0.571 120.420 119.950 -0.167 0.000 2.579 16 F HA 0.500 5.028 4.527 0.002 0.000 0.325 16 F C 0.439 176.195 175.800 -0.074 0.000 1.162 16 F CA -0.438 57.510 58.000 -0.087 0.000 0.946 16 F CB 1.663 40.629 39.000 -0.056 0.000 1.211 16 F HN 0.750 nan 8.300 nan 0.000 0.447 17 E N 5.014 124.857 120.200 -0.596 0.000 2.297 17 E HA -0.368 3.983 4.350 0.001 0.000 0.228 17 E C 0.188 176.632 176.600 -0.260 0.000 1.213 17 E CA 0.913 57.017 56.400 -0.495 0.000 0.712 17 E CB -1.047 28.246 29.700 -0.678 0.000 1.202 17 E HN 0.835 nan 8.360 nan 0.000 0.376 18 N N -1.180 117.415 118.700 -0.176 0.000 2.909 18 N HA -0.190 4.551 4.740 0.001 0.000 0.242 18 N C -0.214 175.213 175.510 -0.140 0.000 0.975 18 N CA 1.895 54.866 53.050 -0.131 0.000 0.921 18 N CB -0.373 38.043 38.487 -0.118 0.000 1.112 18 N HN 0.657 nan 8.380 nan 0.000 0.581 19 Q N 0.125 119.832 119.800 -0.156 0.000 2.528 19 Q HA 0.501 4.842 4.340 0.001 0.000 0.289 19 Q C -0.011 175.834 176.000 -0.258 0.000 1.091 19 Q CA -0.727 54.966 55.803 -0.184 0.000 0.797 19 Q CB 1.144 29.782 28.738 -0.167 0.000 1.466 19 Q HN 0.223 nan 8.270 nan 0.000 0.436 20 L N 1.596 122.587 121.223 -0.388 0.000 2.462 20 L HA 0.123 4.464 4.340 0.001 0.000 0.272 20 L C -1.485 174.973 176.870 -0.686 0.000 1.166 20 L CA -1.334 53.055 54.840 -0.751 0.000 0.880 20 L CB -0.136 41.374 42.059 -0.915 0.000 1.142 20 L HN 0.433 nan 8.230 nan 0.000 0.473 21 P HA -0.119 nan 4.420 nan 0.000 0.220 21 P C -0.462 176.728 177.300 -0.183 0.000 1.148 21 P CA 1.024 63.954 63.100 -0.283 0.000 0.803 21 P CB 0.100 31.730 31.700 -0.116 0.000 0.782 22 W N -1.590 119.519 121.300 -0.318 0.000 2.703 22 W HA 0.609 5.271 4.660 0.002 0.000 0.359 22 W C -0.354 176.132 176.519 -0.054 0.000 1.168 22 W CA -0.956 56.227 57.345 -0.270 0.000 1.177 22 W CB 0.275 29.350 29.460 -0.643 0.000 1.434 22 W HN -0.225 nan 8.180 nan 0.000 0.618 23 H N 1.458 120.626 119.070 0.162 0.000 2.840 23 H HA 0.507 5.064 4.556 0.001 0.000 0.340 23 H C -1.992 173.405 175.328 0.115 0.000 1.004 23 H CA -0.854 55.247 56.048 0.088 0.000 1.288 23 H CB 1.896 31.670 29.762 0.021 0.000 1.607 23 H HN 0.560 nan 8.280 nan 0.000 0.522 24 L N 8.894 129.957 121.223 -0.266 0.000 2.529 24 L HA 0.322 4.662 4.340 0.001 0.000 0.258 24 L C -2.185 174.490 176.870 -0.325 0.000 1.032 24 L CA -1.750 52.921 54.840 -0.282 0.000 0.899 24 L CB 1.582 43.490 42.059 -0.251 0.000 1.174 24 L HN 0.489 nan 8.230 nan 0.000 0.458 25 P HA -0.162 nan 4.420 nan 0.000 0.218 25 P C 0.843 178.112 177.300 -0.052 0.000 1.154 25 P CA 1.385 64.369 63.100 -0.194 0.000 0.872 25 P CB 0.277 31.907 31.700 -0.116 0.000 0.790 26 N N -0.974 117.710 118.700 -0.028 0.000 2.244 26 N HA -0.147 4.594 4.740 0.001 0.000 0.183 26 N C 1.521 177.166 175.510 0.225 0.000 1.016 26 N CA 1.019 54.140 53.050 0.117 0.000 0.866 26 N CB -1.009 37.611 38.487 0.222 0.000 0.980 26 N HN 0.287 nan 8.380 nan 0.000 0.430 27 D N 0.989 121.457 120.400 0.113 0.000 2.097 27 D HA -0.101 4.540 4.640 0.001 0.000 0.197 27 D C 2.039 178.468 176.300 0.216 0.000 0.984 27 D CA 0.613 54.752 54.000 0.232 0.000 0.826 27 D CB 0.030 40.871 40.800 0.068 0.000 0.973 27 D HN 0.165 nan 8.370 nan 0.000 0.460 28 L N 0.636 121.924 121.223 0.108 0.000 2.012 28 L HA -0.185 4.155 4.340 0.001 0.000 0.210 28 L C 2.875 179.866 176.870 0.202 0.000 1.073 28 L CA 1.521 56.453 54.840 0.153 0.000 0.748 28 L CB -0.517 41.585 42.059 0.072 0.000 0.891 28 L HN 0.052 nan 8.230 nan 0.000 0.431 29 K N -0.678 119.794 120.400 0.119 0.000 2.063 29 K HA -0.280 4.041 4.320 0.001 0.000 0.208 29 K C 2.185 178.804 176.600 0.030 0.000 1.048 29 K CA 1.785 58.112 56.287 0.067 0.000 0.928 29 K CB -0.178 32.354 32.500 0.053 0.000 0.713 29 K HN 0.278 nan 8.250 nan 0.000 0.442 30 H N -0.919 118.120 119.070 -0.052 0.000 2.293 30 H HA -0.188 4.369 4.556 0.002 0.000 0.300 30 H C 1.926 177.174 175.328 -0.133 0.000 1.082 30 H CA 2.336 58.261 56.048 -0.204 0.000 1.308 30 H CB -0.416 29.072 29.762 -0.457 0.000 1.375 30 H HN 0.380 nan 8.280 nan 0.000 0.495 31 Y N 1.294 121.581 120.300 -0.023 0.000 2.081 31 Y HA -0.316 4.234 4.550 0.001 0.000 0.280 31 Y C 2.431 178.214 175.900 -0.194 0.000 1.163 31 Y CA 2.269 60.310 58.100 -0.098 0.000 1.135 31 Y CB -0.479 37.973 38.460 -0.012 0.000 0.970 31 Y HN 0.058 nan 8.280 nan 0.000 0.498 32 K N 1.148 121.402 120.400 -0.244 0.000 2.034 32 K HA -0.237 4.083 4.320 0.001 0.000 0.214 32 K C 2.257 178.654 176.600 -0.337 0.000 1.051 32 K CA 1.958 58.054 56.287 -0.318 0.000 0.931 32 K CB -0.538 31.912 32.500 -0.083 0.000 0.715 32 K HN 0.226 nan 8.250 nan 0.000 0.446 33 K N 0.181 120.409 120.400 -0.287 0.000 1.987 33 K HA -0.161 4.160 4.320 0.001 0.000 0.216 33 K C 2.015 178.425 176.600 -0.317 0.000 1.051 33 K CA 1.869 57.989 56.287 -0.278 0.000 0.942 33 K CB -0.537 31.778 32.500 -0.308 0.000 0.722 33 K HN 0.096 nan 8.250 nan 0.000 0.444 34 L N 1.226 122.177 121.223 -0.454 0.000 2.131 34 L HA -0.126 4.215 4.340 0.001 0.000 0.210 34 L C 2.378 178.918 176.870 -0.550 0.000 1.092 34 L CA 1.409 55.947 54.840 -0.504 0.000 0.759 34 L CB -0.636 40.999 42.059 -0.706 0.000 0.903 34 L HN 0.109 nan 8.230 nan 0.000 0.435 35 S N -1.850 113.466 115.700 -0.641 0.000 2.406 35 S HA -0.062 4.409 4.470 0.001 0.000 0.228 35 S C 0.945 175.465 174.600 -0.133 0.000 1.020 35 S CA 0.607 58.451 58.200 -0.594 0.000 0.965 35 S CB -0.657 62.133 63.200 -0.685 0.000 0.798 35 S HN 0.462 nan 8.310 nan 0.000 0.488 36 T N 2.272 116.756 114.554 -0.117 0.000 2.866 36 T HA 0.371 4.722 4.350 0.001 0.000 0.293 36 T C 1.225 175.900 174.700 -0.041 0.000 1.005 36 T CA 0.787 62.847 62.100 -0.067 0.000 1.162 36 T CB 0.157 68.972 68.868 -0.088 0.000 0.968 36 T HN 0.601 nan 8.240 nan 0.000 0.530 37 G N 2.393 111.103 108.800 -0.150 0.000 2.160 37 G HA2 -0.190 3.771 3.960 0.001 0.000 0.244 37 G HA3 -0.190 3.771 3.960 0.001 0.000 0.244 37 G C -0.171 174.370 174.900 -0.598 0.000 1.022 37 G CA 0.274 45.169 45.100 -0.341 0.000 0.741 37 G HN 0.969 nan 8.290 nan 0.000 0.508 38 H N -1.546 117.543 119.070 0.031 0.000 2.959 38 H HA 0.723 5.280 4.556 0.002 0.000 0.296 38 H C -0.139 175.232 175.328 0.072 0.000 1.421 38 H CA -0.171 55.935 56.048 0.097 0.000 1.206 38 H CB 0.956 30.868 29.762 0.250 0.000 1.891 38 H HN 0.147 nan 8.280 nan 0.000 0.573 39 T N 2.235 116.935 114.554 0.245 0.000 2.875 39 T HA 0.542 4.892 4.350 0.001 0.000 0.284 39 T C -0.482 174.321 174.700 0.172 0.000 0.995 39 T CA -0.765 61.418 62.100 0.138 0.000 1.060 39 T CB 0.314 69.232 68.868 0.084 0.000 0.967 39 T HN 0.204 nan 8.240 nan 0.000 0.476 40 L N 2.388 123.673 121.223 0.103 0.000 2.385 40 L HA 0.735 5.076 4.340 0.001 0.000 0.273 40 L C -0.792 176.113 176.870 0.058 0.000 0.990 40 L CA -1.266 53.636 54.840 0.103 0.000 0.821 40 L CB 1.801 43.894 42.059 0.057 0.000 1.279 40 L HN 0.319 nan 8.230 nan 0.000 0.412 41 V N 4.129 124.078 119.914 0.059 0.000 2.555 41 V HA 0.638 4.758 4.120 0.001 0.000 0.302 41 V C 0.059 176.149 176.094 -0.007 0.000 1.038 41 V CA -0.474 61.834 62.300 0.014 0.000 0.887 41 V CB 1.760 33.591 31.823 0.013 0.000 0.991 41 V HN 0.869 nan 8.190 nan 0.000 0.434 42 M N 2.794 122.374 119.600 -0.033 0.000 2.575 42 M HA 0.826 5.306 4.480 0.001 0.000 0.284 42 M C -0.077 176.190 176.300 -0.056 0.000 1.253 42 M CA -0.533 54.739 55.300 -0.045 0.000 0.861 42 M CB 2.205 34.809 32.600 0.008 0.000 1.733 42 M HN 0.640 nan 8.290 nan 0.000 0.462 43 G N 1.034 109.797 108.800 -0.061 0.000 2.503 43 G HA2 0.276 4.237 3.960 0.001 0.000 0.257 43 G HA3 0.276 4.237 3.960 0.001 0.000 0.257 43 G C 0.371 175.270 174.900 -0.000 0.000 1.214 43 G CA -0.519 44.556 45.100 -0.041 0.000 0.839 43 G HN 1.036 nan 8.290 nan 0.000 0.559 44 R N 0.747 121.248 120.500 0.002 0.000 2.103 44 R HA -0.138 4.202 4.340 0.001 0.000 0.242 44 R C 2.050 178.395 176.300 0.076 0.000 1.142 44 R CA 1.819 57.946 56.100 0.045 0.000 0.960 44 R CB -0.189 30.127 30.300 0.026 0.000 0.858 44 R HN 0.599 nan 8.270 nan 0.000 0.439 45 K N -0.848 119.569 120.400 0.029 0.000 2.365 45 K HA -0.026 4.295 4.320 0.001 0.000 0.199 45 K C 1.775 178.365 176.600 -0.016 0.000 1.045 45 K CA 1.398 57.687 56.287 0.003 0.000 0.962 45 K CB 0.169 32.669 32.500 0.001 0.000 0.759 45 K HN 0.235 nan 8.250 nan 0.000 0.469 46 T N 1.117 115.674 114.554 0.005 0.000 2.814 46 T HA -0.074 4.277 4.350 0.001 0.000 0.254 46 T C 1.428 176.134 174.700 0.009 0.000 1.037 46 T CA 0.658 62.755 62.100 -0.005 0.000 1.143 46 T CB -0.295 68.572 68.868 -0.002 0.000 0.866 46 T HN 0.264 nan 8.240 nan 0.000 0.431 47 F N 2.260 122.161 119.950 -0.081 0.000 2.126 47 F HA -0.151 4.376 4.527 0.001 0.000 0.299 47 F C 2.321 178.061 175.800 -0.099 0.000 1.096 47 F CA 1.622 59.569 58.000 -0.088 0.000 1.255 47 F CB -0.172 38.763 39.000 -0.109 0.000 0.997 47 F HN 0.089 nan 8.300 nan 0.000 0.479 48 E N 0.507 120.518 120.200 -0.314 0.000 2.070 48 E HA -0.253 4.098 4.350 0.001 0.000 0.197 48 E C 2.287 178.672 176.600 -0.358 0.000 1.004 48 E CA 2.108 58.271 56.400 -0.396 0.000 0.805 48 E CB -0.288 29.319 29.700 -0.156 0.000 0.744 48 E HN 0.532 nan 8.360 nan 0.000 0.451 49 S N -1.084 114.473 115.700 -0.237 0.000 2.522 49 S HA -0.050 4.421 4.470 0.001 0.000 0.227 49 S C 1.653 176.132 174.600 -0.201 0.000 0.986 49 S CA 0.511 58.597 58.200 -0.190 0.000 0.929 49 S CB 0.014 63.130 63.200 -0.139 0.000 0.769 49 S HN 0.142 nan 8.310 nan 0.000 0.529 50 I N 1.349 121.768 120.570 -0.251 0.000 2.810 50 I HA 0.313 4.484 4.170 0.001 0.000 0.262 50 I C 2.280 178.238 176.117 -0.266 0.000 1.131 50 I CA 0.879 62.058 61.300 -0.202 0.000 1.453 50 I CB -0.901 37.031 38.000 -0.113 0.000 1.161 50 I HN 0.435 nan 8.210 nan 0.000 0.444 51 G N 0.191 108.687 108.800 -0.507 0.000 5.359 51 G HA2 -0.415 3.546 3.960 0.001 0.000 0.333 51 G HA3 -0.415 3.546 3.960 0.001 0.000 0.333 51 G C 0.957 175.693 174.900 -0.275 0.000 1.365 51 G CA 0.503 45.295 45.100 -0.513 0.000 1.008 51 G HN 0.308 nan 8.290 nan 0.000 0.816 52 K N 3.348 123.671 120.400 -0.127 0.000 2.336 52 K HA 0.344 4.664 4.320 0.001 0.000 0.290 52 K C -1.938 174.676 176.600 0.023 0.000 1.067 52 K CA -0.981 55.289 56.287 -0.028 0.000 0.962 52 K CB 0.521 33.004 32.500 -0.029 0.000 1.008 52 K HN 0.230 nan 8.250 nan 0.000 0.467 53 P HA 0.124 nan 4.420 nan 0.000 0.273 53 P C -0.491 176.847 177.300 0.063 0.000 1.250 53 P CA -0.462 62.708 63.100 0.117 0.000 0.793 53 P CB 0.589 32.372 31.700 0.138 0.000 1.011 54 L N 2.473 123.729 121.223 0.054 0.000 2.276 54 L HA 0.368 4.709 4.340 0.001 0.000 0.286 54 L C -2.078 174.792 176.870 0.000 0.000 1.061 54 L CA -1.865 52.989 54.840 0.024 0.000 0.807 54 L CB 0.967 43.034 42.059 0.013 0.000 1.177 54 L HN 0.274 nan 8.230 nan 0.000 0.429 55 P HA 0.100 nan 4.420 nan 0.000 0.269 55 P C -0.604 176.676 177.300 -0.033 0.000 1.215 55 P CA -0.063 63.027 63.100 -0.017 0.000 0.780 55 P CB 0.247 31.938 31.700 -0.016 0.000 0.898 56 N N -0.703 117.978 118.700 -0.033 0.000 2.754 56 N HA -0.223 4.518 4.740 0.001 0.000 0.248 56 N C -0.359 175.118 175.510 -0.055 0.000 1.093 56 N CA 0.438 53.461 53.050 -0.045 0.000 0.699 56 N CB -1.274 37.182 38.487 -0.051 0.000 1.016 56 N HN 0.594 nan 8.380 nan 0.000 0.552 57 R N -1.460 119.015 120.500 -0.042 0.000 2.664 57 R HA 0.346 4.687 4.340 0.001 0.000 0.260 57 R C -1.530 174.761 176.300 -0.016 0.000 1.062 57 R CA -1.023 55.056 56.100 -0.034 0.000 0.902 57 R CB 1.156 31.429 30.300 -0.045 0.000 1.258 57 R HN 0.033 nan 8.270 nan 0.000 0.465 58 R N 2.296 122.796 120.500 -0.000 0.000 2.291 58 R HA 0.128 4.469 4.340 0.001 0.000 0.333 58 R C -0.909 175.393 176.300 0.003 0.000 1.082 58 R CA 0.027 56.128 56.100 0.001 0.000 0.948 58 R CB 0.072 30.378 30.300 0.009 0.000 1.009 58 R HN 0.629 nan 8.270 nan 0.000 0.460 59 N N 2.829 121.522 118.700 -0.013 0.000 2.420 59 N HA 0.156 4.897 4.740 0.001 0.000 0.249 59 N C -0.988 174.486 175.510 -0.061 0.000 1.033 59 N CA -0.489 52.548 53.050 -0.022 0.000 0.944 59 N CB 1.761 40.240 38.487 -0.012 0.000 1.113 59 N HN 0.154 nan 8.380 nan 0.000 0.502 60 V N 2.688 122.568 119.914 -0.057 0.000 2.513 60 V HA 0.437 4.558 4.120 0.001 0.000 0.299 60 V C 0.026 176.047 176.094 -0.123 0.000 1.035 60 V CA -0.774 61.474 62.300 -0.086 0.000 0.889 60 V CB 1.954 33.750 31.823 -0.045 0.000 0.988 60 V HN 0.260 nan 8.190 nan 0.000 0.440 61 V N 5.021 124.822 119.914 -0.188 0.000 2.555 61 V HA 0.477 4.598 4.120 0.001 0.000 0.302 61 V C -0.529 175.452 176.094 -0.189 0.000 1.038 61 V CA -0.676 61.498 62.300 -0.211 0.000 0.887 61 V CB 1.823 33.426 31.823 -0.367 0.000 0.991 61 V HN 0.679 nan 8.190 nan 0.000 0.434 62 L N 4.557 125.694 121.223 -0.144 0.000 2.264 62 L HA 0.833 5.173 4.340 0.001 0.000 0.289 62 L C -0.139 176.649 176.870 -0.138 0.000 1.044 62 L CA 0.890 55.643 54.840 -0.144 0.000 0.807 62 L CB 1.286 43.298 42.059 -0.079 0.000 1.192 62 L HN 0.865 nan 8.230 nan 0.000 0.425 63 T N 1.330 115.759 114.554 -0.208 0.000 2.885 63 T HA 0.315 4.666 4.350 0.001 0.000 0.322 63 T C 0.636 175.291 174.700 -0.075 0.000 1.387 63 T CA 0.097 62.134 62.100 -0.105 0.000 1.041 63 T CB 1.283 70.124 68.868 -0.046 0.000 1.287 63 T HN 0.692 nan 8.240 nan 0.000 0.491 64 S N 1.733 117.496 115.700 0.104 0.000 2.562 64 S HA 0.106 4.576 4.470 0.001 0.000 0.221 64 S C 0.543 175.329 174.600 0.309 0.000 0.975 64 S CA 0.229 58.587 58.200 0.264 0.000 0.918 64 S CB -0.223 63.061 63.200 0.139 0.000 0.772 64 S HN 0.709 nan 8.310 nan 0.000 0.531 65 D N 3.233 123.776 120.400 0.239 0.000 2.398 65 D HA 0.150 4.791 4.640 0.001 0.000 0.250 65 D C 1.485 177.982 176.300 0.328 0.000 1.287 65 D CA 0.469 54.603 54.000 0.223 0.000 0.992 65 D CB 0.751 41.691 40.800 0.234 0.000 1.071 65 D HN 0.385 nan 8.370 nan 0.000 0.514 66 T N -0.308 114.383 114.554 0.227 0.000 2.803 66 T HA -0.187 4.164 4.350 0.001 0.000 0.269 66 T C 1.919 176.683 174.700 0.107 0.000 1.052 66 T CA 1.121 63.296 62.100 0.125 0.000 1.136 66 T CB -0.212 68.605 68.868 -0.085 0.000 0.864 66 T HN 0.201 nan 8.240 nan 0.000 0.467 67 S N 0.792 116.520 115.700 0.046 0.000 2.382 67 S HA 0.107 4.578 4.470 0.001 0.000 0.228 67 S C 0.514 175.105 174.600 -0.015 0.000 1.027 67 S CA 0.390 58.569 58.200 -0.035 0.000 0.991 67 S CB -0.608 62.510 63.200 -0.135 0.000 0.823 67 S HN 0.579 nan 8.310 nan 0.000 0.469 68 F N 2.499 122.482 119.950 0.055 0.000 2.504 68 F HA 0.190 4.718 4.527 0.001 0.000 0.369 68 F C 1.056 176.873 175.800 0.027 0.000 1.082 68 F CA -0.297 57.727 58.000 0.039 0.000 1.216 68 F CB 0.398 39.418 39.000 0.033 0.000 1.108 68 F HN 0.028 nan 8.300 nan 0.000 0.554 69 N N 3.671 122.553 118.700 0.302 0.000 2.628 69 N HA 0.098 4.839 4.740 0.001 0.000 0.299 69 N C -1.322 174.259 175.510 0.120 0.000 1.834 69 N CA -0.078 53.061 53.050 0.149 0.000 0.871 69 N CB 0.340 38.889 38.487 0.103 0.000 1.377 69 N HN 0.173 nan 8.380 nan 0.000 0.493 70 V N 0.704 120.677 119.914 0.099 0.000 2.655 70 V HA 0.092 4.213 4.120 0.001 0.000 0.300 70 V C 1.053 177.160 176.094 0.021 0.000 1.044 70 V CA -0.319 62.022 62.300 0.067 0.000 1.095 70 V CB 0.883 32.721 31.823 0.025 0.000 0.952 70 V HN 0.277 nan 8.190 nan 0.000 0.485 71 E N 3.001 123.228 120.200 0.046 0.000 2.417 71 E HA 0.161 4.511 4.350 0.001 0.000 0.261 71 E C 1.145 177.754 176.600 0.015 0.000 1.000 71 E CA 1.122 57.540 56.400 0.030 0.000 0.919 71 E CB 0.698 30.422 29.700 0.039 0.000 0.955 71 E HN 1.059 nan 8.360 nan 0.000 0.455 72 G N 2.681 111.482 108.800 0.000 0.000 2.136 72 G HA2 -0.227 3.734 3.960 0.001 0.000 0.242 72 G HA3 -0.227 3.734 3.960 0.001 0.000 0.242 72 G C -0.169 174.712 174.900 -0.031 0.000 0.989 72 G CA 0.251 45.347 45.100 -0.006 0.000 0.682 72 G HN 0.421 nan 8.290 nan 0.000 0.522 73 V N 0.381 120.256 119.914 -0.066 0.000 2.623 73 V HA 0.463 4.584 4.120 0.001 0.000 0.304 73 V C -0.542 175.481 176.094 -0.118 0.000 1.054 73 V CA -1.285 60.940 62.300 -0.126 0.000 0.882 73 V CB 1.965 33.625 31.823 -0.270 0.000 1.002 73 V HN 0.184 nan 8.190 nan 0.000 0.424 74 D N 2.569 122.910 120.400 -0.098 0.000 2.372 74 D HA 0.473 5.114 4.640 0.001 0.000 0.243 74 D C -0.223 176.013 176.300 -0.107 0.000 1.121 74 D CA 0.173 54.129 54.000 -0.073 0.000 0.898 74 D CB 1.709 42.482 40.800 -0.045 0.000 1.202 74 D HN 0.304 nan 8.370 nan 0.000 0.428 75 V N 2.095 121.965 119.914 -0.074 0.000 2.680 75 V HA 0.598 4.718 4.120 0.001 0.000 0.309 75 V C 0.279 176.322 176.094 -0.085 0.000 1.052 75 V CA -0.891 61.339 62.300 -0.116 0.000 0.908 75 V CB 1.433 33.209 31.823 -0.078 0.000 1.001 75 V HN 0.447 nan 8.190 nan 0.000 0.431 76 I N -0.400 120.059 120.570 -0.185 0.000 3.042 76 I HA 0.625 4.796 4.170 0.001 0.000 0.310 76 I C 0.011 175.941 176.117 -0.312 0.000 1.117 76 I CA -0.624 60.614 61.300 -0.104 0.000 1.003 76 I CB 2.634 40.613 38.000 -0.034 0.000 1.228 76 I HN 0.553 nan 8.210 nan 0.000 0.443 77 H N 1.224 120.297 119.070 0.004 0.000 3.233 77 H HA 0.300 4.857 4.556 0.001 0.000 0.263 77 H C -0.042 175.289 175.328 0.006 0.000 1.168 77 H CA 0.279 56.331 56.048 0.007 0.000 1.159 77 H CB 0.980 30.747 29.762 0.008 0.000 1.593 77 H HN 0.815 nan 8.280 nan 0.000 0.580 78 S N -0.368 115.383 115.700 0.085 0.000 2.705 78 S HA 0.290 4.760 4.470 0.001 0.000 0.280 78 S C 0.646 175.266 174.600 0.033 0.000 1.174 78 S CA -0.771 57.458 58.200 0.048 0.000 0.823 78 S CB 1.187 64.409 63.200 0.037 0.000 1.162 78 S HN -0.124 nan 8.310 nan 0.000 0.487 79 I N 1.310 121.894 120.570 0.024 0.000 2.353 79 I HA -0.040 4.130 4.170 0.001 0.000 0.248 79 I C 2.353 178.493 176.117 0.037 0.000 1.119 79 I CA 1.227 62.553 61.300 0.044 0.000 1.417 79 I CB -1.667 36.358 38.000 0.041 0.000 1.078 79 I HN 0.701 nan 8.210 nan 0.000 0.421 80 E N 1.317 121.481 120.200 -0.060 0.000 2.130 80 E HA -0.234 4.117 4.350 0.001 0.000 0.196 80 E C 1.647 178.252 176.600 0.008 0.000 0.998 80 E CA 1.299 57.613 56.400 -0.143 0.000 0.806 80 E CB -0.469 29.150 29.700 -0.136 0.000 0.738 80 E HN 0.505 nan 8.360 nan 0.000 0.459 81 D N 0.610 121.036 120.400 0.044 0.000 2.149 81 D HA -0.136 4.504 4.640 0.001 0.000 0.198 81 D C 2.111 178.474 176.300 0.105 0.000 0.990 81 D CA 0.665 54.705 54.000 0.068 0.000 0.839 81 D CB -0.380 40.455 40.800 0.057 0.000 0.948 81 D HN 0.270 nan 8.370 nan 0.000 0.460 82 I N -0.172 120.485 120.570 0.144 0.000 2.179 82 I HA -0.297 3.874 4.170 0.001 0.000 0.242 82 I C 2.079 178.316 176.117 0.200 0.000 1.088 82 I CA 1.038 62.433 61.300 0.157 0.000 1.357 82 I CB -0.436 37.663 38.000 0.164 0.000 1.051 82 I HN 0.023 nan 8.210 nan 0.000 0.409 83 Y N 1.060 121.372 120.300 0.021 0.000 2.241 83 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 83 Y C 1.476 177.388 175.900 0.020 0.000 1.166 83 Y CA 0.452 58.564 58.100 0.021 0.000 1.203 83 Y CB -0.047 38.425 38.460 0.021 0.000 0.977 83 Y HN 0.319 nan 8.280 nan 0.000 0.529 84 Q N 0.957 120.864 119.800 0.179 0.000 2.735 84 Q HA 0.319 4.660 4.340 0.001 0.000 0.380 84 Q C -1.118 174.924 176.000 0.070 0.000 1.060 84 Q CA 0.329 56.194 55.803 0.104 0.000 1.025 84 Q CB -0.037 28.751 28.738 0.084 0.000 1.350 84 Q HN 0.443 nan 8.270 nan 0.000 0.424 85 L N 1.404 122.663 121.223 0.059 0.000 2.441 85 L HA 0.458 4.799 4.340 0.001 0.000 0.270 85 L C -2.351 174.540 176.870 0.035 0.000 0.973 85 L CA -1.990 52.876 54.840 0.043 0.000 0.842 85 L CB 1.830 43.914 42.059 0.041 0.000 1.239 85 L HN 0.017 nan 8.230 nan 0.000 0.406 86 P HA 0.368 nan 4.420 nan 0.000 0.271 86 P C 0.455 177.783 177.300 0.047 0.000 1.233 86 P CA 0.348 63.468 63.100 0.034 0.000 0.789 86 P CB 0.669 32.386 31.700 0.028 0.000 0.951 87 G N -0.399 108.435 108.800 0.055 0.000 2.698 87 G HA2 -0.217 3.744 3.960 0.001 0.000 0.233 87 G HA3 -0.217 3.744 3.960 0.001 0.000 0.233 87 G C -0.744 174.239 174.900 0.138 0.000 1.352 87 G CA -0.409 44.750 45.100 0.099 0.000 0.879 87 G HN 0.903 nan 8.290 nan 0.000 0.567 88 H N -0.375 118.740 119.070 0.075 0.000 2.742 88 H HA 0.466 5.022 4.556 0.001 0.000 0.302 88 H C 0.036 175.288 175.328 -0.127 0.000 1.069 88 H CA -0.316 55.690 56.048 -0.070 0.000 1.446 88 H CB 0.504 30.191 29.762 -0.126 0.000 1.462 88 H HN 0.422 nan 8.280 nan 0.000 0.499 89 V N 6.991 126.741 119.914 -0.273 0.000 2.459 89 V HA 0.226 4.347 4.120 0.001 0.000 0.295 89 V C -0.536 175.260 176.094 -0.496 0.000 1.029 89 V CA -0.630 61.525 62.300 -0.242 0.000 0.874 89 V CB 1.146 32.923 31.823 -0.077 0.000 0.985 89 V HN 0.552 nan 8.190 nan 0.000 0.438 90 F N 4.117 123.978 119.950 -0.148 0.000 2.444 90 F HA 0.567 5.094 4.527 0.000 0.000 0.342 90 F C 0.131 175.931 175.800 -0.000 0.000 1.121 90 F CA -0.831 57.107 58.000 -0.104 0.000 0.997 90 F CB 1.602 40.512 39.000 -0.149 0.000 1.130 90 F HN 0.217 nan 8.300 nan 0.000 0.454 91 I N 5.699 126.410 120.570 0.235 0.000 2.337 91 I HA 0.154 4.325 4.170 0.001 0.000 0.291 91 I C 0.930 177.204 176.117 0.262 0.000 1.046 91 I CA 0.019 61.429 61.300 0.183 0.000 1.324 91 I CB 0.830 38.941 38.000 0.186 0.000 1.409 91 I HN 0.692 nan 8.210 nan 0.000 0.494 92 I N 2.775 123.413 120.570 0.113 0.000 4.082 92 I HA 0.651 4.822 4.170 0.001 0.000 0.337 92 I C 0.665 176.779 176.117 -0.004 0.000 1.352 92 I CA -0.110 61.306 61.300 0.193 0.000 1.097 92 I CB 0.557 38.689 38.000 0.220 0.000 1.048 92 I HN 0.624 nan 8.210 nan 0.000 0.393 93 G N 0.218 108.689 108.800 -0.549 0.000 2.354 93 G HA2 0.276 4.237 3.960 0.001 0.000 0.582 93 G HA3 0.276 4.237 3.960 0.001 0.000 0.582 93 G C -0.318 174.359 174.900 -0.372 0.000 1.316 93 G CA -0.569 44.070 45.100 -0.769 0.000 0.995 93 G HN 0.482 nan 8.290 nan 0.000 0.573 94 G N -1.529 107.134 108.800 -0.228 0.000 2.773 94 G HA2 0.498 4.459 3.960 0.001 0.000 0.186 94 G HA3 0.498 4.459 3.960 0.001 0.000 0.186 94 G C 1.100 175.964 174.900 -0.061 0.000 1.411 94 G CA 1.097 46.127 45.100 -0.116 0.000 1.054 94 G HN 0.967 nan 8.290 nan 0.000 0.579 95 Q N -0.744 119.163 119.800 0.178 0.000 2.014 95 Q HA -0.212 4.128 4.340 0.001 0.000 0.207 95 Q C 2.576 178.672 176.000 0.160 0.000 0.993 95 Q CA 3.110 59.081 55.803 0.280 0.000 0.850 95 Q CB -0.762 28.116 28.738 0.234 0.000 0.916 95 Q HN 0.634 nan 8.270 nan 0.000 0.417 96 T N -0.900 113.701 114.554 0.079 0.000 2.977 96 T HA -0.137 4.213 4.350 0.001 0.000 0.271 96 T C 1.692 176.403 174.700 0.019 0.000 1.105 96 T CA 1.030 63.160 62.100 0.049 0.000 1.116 96 T CB -0.090 68.799 68.868 0.036 0.000 0.878 96 T HN 0.241 nan 8.240 nan 0.000 0.509 97 L N -0.397 120.802 121.223 -0.041 0.000 2.145 97 L HA 0.363 4.704 4.340 0.001 0.000 0.201 97 L C 1.972 178.821 176.870 -0.034 0.000 1.075 97 L CA 1.037 55.823 54.840 -0.090 0.000 0.773 97 L CB -1.097 40.836 42.059 -0.210 0.000 0.936 97 L HN 0.159 nan 8.230 nan 0.000 0.451 98 F N 0.868 120.857 119.950 0.064 0.000 2.161 98 F HA -0.209 4.320 4.527 0.003 0.000 0.300 98 F C 2.477 178.232 175.800 -0.074 0.000 1.089 98 F CA 1.582 59.601 58.000 0.031 0.000 1.282 98 F CB -0.833 38.207 39.000 0.067 0.000 1.010 98 F HN 0.244 nan 8.300 nan 0.000 0.485 99 E N -0.195 120.081 120.200 0.126 0.000 2.077 99 E HA -0.210 4.141 4.350 0.001 0.000 0.193 99 E C 2.092 178.720 176.600 0.047 0.000 0.989 99 E CA 1.466 57.889 56.400 0.038 0.000 0.800 99 E CB -0.260 29.466 29.700 0.043 0.000 0.746 99 E HN 0.517 nan 8.360 nan 0.000 0.452 100 E N -0.252 119.984 120.200 0.061 0.000 2.107 100 E HA -0.090 4.261 4.350 0.001 0.000 0.191 100 E C 1.762 178.412 176.600 0.084 0.000 0.982 100 E CA 0.735 57.172 56.400 0.061 0.000 0.809 100 E CB 0.158 29.888 29.700 0.050 0.000 0.756 100 E HN 0.188 nan 8.360 nan 0.000 0.459 101 M N 0.023 119.686 119.600 0.106 0.000 2.465 101 M HA 0.103 4.583 4.480 0.001 0.000 0.249 101 M C 2.083 178.477 176.300 0.156 0.000 1.130 101 M CA 0.283 55.663 55.300 0.134 0.000 1.067 101 M CB -0.213 32.473 32.600 0.143 0.000 1.394 101 M HN 0.130 nan 8.290 nan 0.000 0.483 102 I N 0.865 121.517 120.570 0.137 0.000 2.423 102 I HA -0.286 3.885 4.170 0.001 0.000 0.254 102 I C 0.809 177.056 176.117 0.217 0.000 1.151 102 I CA 1.499 62.883 61.300 0.141 0.000 1.421 102 I CB 0.100 38.094 38.000 -0.009 0.000 1.079 102 I HN 0.148 nan 8.210 nan 0.000 0.431 103 D N 0.408 120.903 120.400 0.158 0.000 2.342 103 D HA 0.035 4.675 4.640 0.001 0.000 0.221 103 D C 1.375 177.744 176.300 0.115 0.000 1.101 103 D CA 0.262 54.344 54.000 0.138 0.000 0.837 103 D CB 0.396 41.252 40.800 0.093 0.000 0.938 103 D HN 0.404 nan 8.370 nan 0.000 0.508 104 K N 0.041 120.521 120.400 0.133 0.000 2.435 104 K HA 0.119 4.440 4.320 0.001 0.000 0.199 104 K C 0.933 177.584 176.600 0.085 0.000 1.153 104 K CA 0.145 56.495 56.287 0.104 0.000 0.974 104 K CB 1.413 33.989 32.500 0.127 0.000 0.997 104 K HN 0.017 nan 8.250 nan 0.000 0.547 105 V N 0.960 120.961 119.914 0.145 0.000 2.881 105 V HA 0.122 4.242 4.120 0.001 0.000 0.303 105 V C 0.875 177.077 176.094 0.181 0.000 1.070 105 V CA -0.214 62.178 62.300 0.153 0.000 1.074 105 V CB 0.885 32.827 31.823 0.199 0.000 1.012 105 V HN 0.024 nan 8.190 nan 0.000 0.482 106 D N 2.034 122.517 120.400 0.139 0.000 2.120 106 D HA 0.007 4.647 4.640 0.001 0.000 0.202 106 D C 0.370 176.797 176.300 0.212 0.000 0.972 106 D CA 1.712 55.785 54.000 0.123 0.000 0.837 106 D CB 0.157 41.002 40.800 0.076 0.000 0.989 106 D HN 0.980 nan 8.370 nan 0.000 0.469 107 D N -0.864 119.676 120.400 0.233 0.000 2.592 107 D HA 0.434 5.074 4.640 0.001 0.000 0.263 107 D C -0.632 175.737 176.300 0.115 0.000 1.132 107 D CA -0.690 53.433 54.000 0.204 0.000 0.996 107 D CB 1.451 42.322 40.800 0.119 0.000 1.442 107 D HN -0.174 nan 8.370 nan 0.000 0.486 108 M N -0.012 119.528 119.600 -0.100 0.000 2.393 108 M HA 0.349 4.830 4.480 0.001 0.000 0.299 108 M C -1.587 174.631 176.300 -0.137 0.000 1.103 108 M CA -0.730 54.484 55.300 -0.144 0.000 0.910 108 M CB 2.645 34.958 32.600 -0.480 0.000 1.659 108 M HN 0.334 nan 8.290 nan 0.000 0.445 109 Y N 3.413 123.792 120.300 0.130 0.000 2.478 109 Y HA 0.563 5.114 4.550 0.002 0.000 0.329 109 Y C -0.461 175.460 175.900 0.035 0.000 0.967 109 Y CA -0.399 57.801 58.100 0.167 0.000 1.255 109 Y CB 0.839 39.433 38.460 0.224 0.000 1.103 109 Y HN 0.482 nan 8.280 nan 0.000 0.497 110 I N 2.997 123.605 120.570 0.064 0.000 2.389 110 I HA 0.293 4.464 4.170 0.001 0.000 0.288 110 I C -0.279 175.807 176.117 -0.052 0.000 0.999 110 I CA -0.653 60.574 61.300 -0.122 0.000 1.129 110 I CB 1.854 39.658 38.000 -0.327 0.000 1.288 110 I HN 0.433 nan 8.210 nan 0.000 0.444 111 T N 5.823 120.338 114.554 -0.064 0.000 2.729 111 T HA 0.264 4.614 4.350 0.001 0.000 0.296 111 T C 0.071 174.547 174.700 -0.374 0.000 0.928 111 T CA -0.341 61.676 62.100 -0.139 0.000 1.045 111 T CB 0.746 69.597 68.868 -0.029 0.000 0.902 111 T HN 0.194 nan 8.240 nan 0.000 0.500 112 V N 5.976 125.654 119.914 -0.394 0.000 2.348 112 V HA 0.238 4.359 4.120 0.001 0.000 0.270 112 V C 0.319 176.182 176.094 -0.385 0.000 1.037 112 V CA -0.895 61.138 62.300 -0.446 0.000 0.872 112 V CB 0.445 32.095 31.823 -0.289 0.000 1.002 112 V HN 0.721 nan 8.190 nan 0.000 0.464 113 I N 5.042 125.325 120.570 -0.478 0.000 2.363 113 I HA 0.191 4.361 4.170 0.001 0.000 0.292 113 I C 0.984 176.953 176.117 -0.248 0.000 1.075 113 I CA -0.082 60.922 61.300 -0.494 0.000 1.333 113 I CB 0.654 38.043 38.000 -1.019 0.000 1.415 113 I HN 0.601 nan 8.210 nan 0.000 0.502 114 E N 6.125 126.232 120.200 -0.156 0.000 2.467 114 E HA 0.369 4.720 4.350 0.001 0.000 0.321 114 E C 0.631 177.212 176.600 -0.032 0.000 1.388 114 E CA -0.107 56.245 56.400 -0.081 0.000 1.508 114 E CB 0.333 29.982 29.700 -0.084 0.000 1.250 114 E HN 0.819 nan 8.360 nan 0.000 0.500 115 G N 0.357 109.168 108.800 0.018 0.000 2.645 115 G HA2 0.476 4.437 3.960 0.001 0.000 0.292 115 G HA3 0.476 4.437 3.960 0.001 0.000 0.292 115 G C -1.076 173.855 174.900 0.053 0.000 1.415 115 G CA -0.826 44.283 45.100 0.014 0.000 0.785 115 G HN 0.021 nan 8.290 nan 0.000 0.483 116 K N 0.810 121.139 120.400 -0.119 0.000 2.527 116 K HA 0.397 4.718 4.320 0.001 0.000 0.240 116 K C -1.356 175.160 176.600 -0.140 0.000 0.989 116 K CA -0.227 56.044 56.287 -0.027 0.000 0.985 116 K CB 1.308 33.788 32.500 -0.034 0.000 1.221 116 K HN 0.309 nan 8.250 nan 0.000 0.458 117 F N 1.010 120.986 119.950 0.042 0.000 2.432 117 F HA 0.400 4.927 4.527 -0.000 0.000 0.329 117 F C 0.938 176.721 175.800 -0.028 0.000 1.076 117 F CA -1.065 56.960 58.000 0.042 0.000 1.018 117 F CB 1.067 40.178 39.000 0.186 0.000 1.201 117 F HN 0.295 nan 8.300 nan 0.000 0.489 118 R N 1.054 121.567 120.500 0.022 0.000 2.389 118 R HA 0.591 4.931 4.340 0.001 0.000 0.295 118 R C -0.437 175.710 176.300 -0.254 0.000 1.075 118 R CA 0.029 56.021 56.100 -0.180 0.000 1.005 118 R CB 0.317 30.375 30.300 -0.403 0.000 0.987 118 R HN 0.845 nan 8.270 nan 0.000 0.452 119 G N 1.929 110.682 108.800 -0.079 0.000 2.690 119 G HA2 0.268 4.228 3.960 0.001 0.000 0.291 119 G HA3 0.268 4.228 3.960 0.001 0.000 0.291 119 G C -1.097 173.961 174.900 0.262 0.000 1.403 119 G CA -0.585 44.552 45.100 0.063 0.000 0.864 119 G HN 0.735 nan 8.290 nan 0.000 0.480 120 D N -1.820 118.775 120.400 0.326 0.000 2.500 120 D HA 0.184 4.825 4.640 0.001 0.000 0.217 120 D C 0.663 177.134 176.300 0.286 0.000 1.159 120 D CA 0.226 54.426 54.000 0.333 0.000 0.828 120 D CB 0.639 41.597 40.800 0.264 0.000 1.039 120 D HN 0.509 nan 8.370 nan 0.000 0.512 121 T N -2.061 112.589 114.554 0.159 0.000 2.912 121 T HA 0.683 5.034 4.350 0.001 0.000 0.299 121 T C -0.896 173.829 174.700 0.042 0.000 1.052 121 T CA -0.748 61.470 62.100 0.197 0.000 0.996 121 T CB 1.505 70.451 68.868 0.130 0.000 1.070 121 T HN -0.051 nan 8.240 nan 0.000 0.465 122 F N 0.816 120.867 119.950 0.169 0.000 2.588 122 F HA 0.687 5.215 4.527 0.001 0.000 0.314 122 F C -0.554 175.370 175.800 0.207 0.000 1.069 122 F CA -1.440 56.666 58.000 0.176 0.000 0.931 122 F CB 1.917 40.988 39.000 0.118 0.000 1.260 122 F HN 0.670 nan 8.300 nan 0.000 0.465 123 F N 4.131 124.195 119.950 0.190 0.000 2.394 123 F HA 0.530 5.056 4.527 -0.002 0.000 0.340 123 F C -2.277 173.569 175.800 0.076 0.000 1.105 123 F CA -2.739 55.283 58.000 0.037 0.000 1.124 123 F CB 0.836 39.739 39.000 -0.162 0.000 1.145 123 F HN 0.150 nan 8.300 nan 0.000 0.505 124 P HA 0.060 nan 4.420 nan 0.000 0.266 124 P C -2.530 174.726 177.300 -0.074 0.000 1.195 124 P CA -0.633 62.297 63.100 -0.284 0.000 0.768 124 P CB -0.158 31.314 31.700 -0.381 0.000 0.838 125 P HA 0.063 nan 4.420 nan 0.000 0.270 125 P C -1.199 176.220 177.300 0.198 0.000 1.223 125 P CA 0.416 63.562 63.100 0.077 0.000 0.785 125 P CB 0.136 31.841 31.700 0.008 0.000 0.923 126 Y N -2.728 117.571 120.300 -0.002 0.000 2.558 126 Y HA 0.581 5.137 4.550 0.010 0.000 0.333 126 Y C -0.574 175.339 175.900 0.021 0.000 1.125 126 Y CA -1.206 56.922 58.100 0.048 0.000 1.039 126 Y CB 0.756 39.223 38.460 0.011 0.000 1.331 126 Y HN 0.478 nan 8.280 nan 0.000 0.456 127 T N -0.550 114.105 114.554 0.168 0.000 2.902 127 T HA 0.418 4.769 4.350 0.001 0.000 0.283 127 T C -0.137 174.699 174.700 0.225 0.000 1.009 127 T CA -0.520 61.644 62.100 0.106 0.000 1.051 127 T CB 0.683 69.629 68.868 0.130 0.000 0.999 127 T HN 0.619 nan 8.240 nan 0.000 0.474 128 F N 0.681 120.760 119.950 0.215 0.000 2.502 128 F HA 0.149 4.673 4.527 -0.004 0.000 0.298 128 F C 2.272 178.189 175.800 0.196 0.000 1.111 128 F CA 0.398 58.555 58.000 0.261 0.000 1.445 128 F CB -0.343 38.746 39.000 0.148 0.000 1.081 128 F HN 0.639 nan 8.300 nan 0.000 0.558 129 E N 0.363 120.722 120.200 0.265 0.000 2.118 129 E HA -0.201 4.149 4.350 0.001 0.000 0.195 129 E C 1.439 178.058 176.600 0.032 0.000 0.992 129 E CA 1.587 58.065 56.400 0.129 0.000 0.804 129 E CB -0.276 29.472 29.700 0.081 0.000 0.741 129 E HN 0.313 nan 8.360 nan 0.000 0.458 130 D N -1.473 118.901 120.400 -0.043 0.000 2.347 130 D HA -0.033 4.608 4.640 0.001 0.000 0.213 130 D C -0.449 175.493 176.300 -0.597 0.000 0.985 130 D CA 0.483 54.254 54.000 -0.382 0.000 0.879 130 D CB -0.014 40.448 40.800 -0.563 0.000 0.919 130 D HN 0.226 nan 8.370 nan 0.000 0.526 131 W N 1.340 122.679 121.300 0.065 0.000 2.393 131 W HA 0.319 4.977 4.660 -0.003 0.000 0.315 131 W C -0.063 176.516 176.519 0.101 0.000 1.009 131 W CA -1.124 56.252 57.345 0.051 0.000 1.313 131 W CB 0.858 30.328 29.460 0.017 0.000 1.269 131 W HN -0.318 nan 8.180 nan 0.000 0.420 132 E N 2.050 122.388 120.200 0.229 0.000 2.328 132 E HA 0.152 4.503 4.350 0.001 0.000 0.265 132 E C -0.312 176.387 176.600 0.165 0.000 1.057 132 E CA -0.062 56.432 56.400 0.157 0.000 0.916 132 E CB 0.704 30.444 29.700 0.067 0.000 0.993 132 E HN 0.289 nan 8.360 nan 0.000 0.446 133 V N 6.000 126.023 119.914 0.182 0.000 2.302 133 V HA 0.087 4.207 4.120 0.001 0.000 0.244 133 V C 1.348 177.488 176.094 0.077 0.000 1.160 133 V CA 0.551 62.942 62.300 0.153 0.000 1.127 133 V CB -0.349 31.577 31.823 0.171 0.000 1.253 133 V HN 0.877 nan 8.190 nan 0.000 0.496 134 A N 4.045 126.872 122.820 0.012 0.000 1.933 134 A HA 0.063 4.384 4.320 0.001 0.000 0.218 134 A C 1.271 178.921 177.584 0.111 0.000 1.175 134 A CA 1.447 53.506 52.037 0.037 0.000 0.628 134 A CB -0.029 18.955 19.000 -0.027 0.000 0.814 134 A HN 0.963 nan 8.150 nan 0.000 0.444 135 S N -2.744 113.037 115.700 0.135 0.000 2.570 135 S HA 0.623 5.094 4.470 0.001 0.000 0.270 135 S C -0.756 173.926 174.600 0.136 0.000 1.149 135 S CA 0.118 58.406 58.200 0.146 0.000 0.837 135 S CB 1.526 64.839 63.200 0.189 0.000 1.124 135 S HN 0.734 nan 8.310 nan 0.000 0.465 136 S N 0.873 116.639 115.700 0.110 0.000 2.750 136 S HA 0.604 5.075 4.470 0.001 0.000 0.276 136 S C -1.752 172.892 174.600 0.074 0.000 1.165 136 S CA -0.451 57.802 58.200 0.088 0.000 1.047 136 S CB 0.781 64.012 63.200 0.051 0.000 1.056 136 S HN 0.932 nan 8.310 nan 0.000 0.481 137 V N 5.007 124.978 119.914 0.096 0.000 2.483 137 V HA 0.439 4.560 4.120 0.001 0.000 0.297 137 V C -0.113 175.987 176.094 0.009 0.000 1.027 137 V CA -0.810 61.545 62.300 0.092 0.000 0.855 137 V CB 1.733 33.665 31.823 0.181 0.000 0.995 137 V HN 0.878 nan 8.190 nan 0.000 0.424 138 E N 2.761 122.924 120.200 -0.061 0.000 2.376 138 E HA 0.379 4.729 4.350 0.001 0.000 0.266 138 E C 0.622 177.083 176.600 -0.232 0.000 1.009 138 E CA 0.028 56.317 56.400 -0.185 0.000 0.902 138 E CB 1.048 30.661 29.700 -0.145 0.000 0.972 138 E HN 0.854 nan 8.360 nan 0.000 0.439 139 G N 3.237 111.687 108.800 -0.583 0.000 2.390 139 G HA2 0.095 4.056 3.960 0.001 0.000 0.270 139 G HA3 0.095 4.056 3.960 0.001 0.000 0.270 139 G C -0.268 174.363 174.900 -0.448 0.000 1.211 139 G CA -0.559 44.123 45.100 -0.696 0.000 0.842 139 G HN 0.340 nan 8.290 nan 0.000 0.519 140 K N 0.949 121.281 120.400 -0.113 0.000 2.237 140 K HA 0.297 4.618 4.320 0.001 0.000 0.270 140 K C -0.227 176.392 176.600 0.032 0.000 1.015 140 K CA -0.096 56.170 56.287 -0.035 0.000 0.949 140 K CB 1.314 33.827 32.500 0.022 0.000 0.976 140 K HN 0.287 nan 8.250 nan 0.000 0.472 141 L N 2.852 124.087 121.223 0.020 0.000 2.313 141 L HA 0.281 4.622 4.340 0.001 0.000 0.283 141 L C -0.064 176.829 176.870 0.039 0.000 1.013 141 L CA -0.652 54.220 54.840 0.053 0.000 0.816 141 L CB 1.410 43.486 42.059 0.028 0.000 1.236 141 L HN 0.777 nan 8.230 nan 0.000 0.419 142 D N 0.152 120.580 120.400 0.047 0.000 2.697 142 D HA 0.160 4.801 4.640 0.001 0.000 0.214 142 D C 0.739 177.058 176.300 0.031 0.000 1.252 142 D CA -0.528 53.493 54.000 0.034 0.000 1.090 142 D CB 0.358 41.179 40.800 0.035 0.000 1.203 142 D HN 0.555 nan 8.370 nan 0.000 0.626 143 E N -0.174 120.044 120.200 0.029 0.000 2.170 143 E HA -0.027 4.324 4.350 0.001 0.000 0.191 143 E C 1.314 177.933 176.600 0.033 0.000 0.981 143 E CA 0.469 56.886 56.400 0.028 0.000 0.830 143 E CB -0.191 29.524 29.700 0.025 0.000 0.775 143 E HN 0.257 nan 8.360 nan 0.000 0.470 144 K N 0.392 120.811 120.400 0.032 0.000 2.379 144 K HA 0.141 4.462 4.320 0.001 0.000 0.194 144 K C 0.235 176.844 176.600 0.014 0.000 1.031 144 K CA 0.142 56.447 56.287 0.030 0.000 1.037 144 K CB 0.231 32.748 32.500 0.029 0.000 0.824 144 K HN 0.063 nan 8.250 nan 0.000 0.516 145 N N 1.740 120.452 118.700 0.020 0.000 2.746 145 N HA 0.039 4.780 4.740 0.001 0.000 0.250 145 N C 0.056 175.589 175.510 0.038 0.000 1.146 145 N CA 0.050 53.105 53.050 0.009 0.000 0.828 145 N CB 1.749 40.255 38.487 0.032 0.000 1.158 145 N HN 0.079 nan 8.380 nan 0.000 0.519 146 T N -1.960 112.613 114.554 0.033 0.000 3.081 146 T HA 0.270 4.621 4.350 0.001 0.000 0.250 146 T C 0.801 175.527 174.700 0.044 0.000 1.100 146 T CA 0.376 62.500 62.100 0.041 0.000 1.038 146 T CB 0.423 69.318 68.868 0.046 0.000 0.962 146 T HN 0.243 nan 8.240 nan 0.000 0.516 147 I N 2.589 123.186 120.570 0.045 0.000 2.377 147 I HA 0.407 4.578 4.170 0.001 0.000 0.293 147 I C -2.547 173.625 176.117 0.091 0.000 0.987 147 I CA -3.089 58.237 61.300 0.045 0.000 1.185 147 I CB 2.201 40.220 38.000 0.032 0.000 1.341 147 I HN -0.102 nan 8.210 nan 0.000 0.455 148 P HA 0.115 nan 4.420 nan 0.000 0.267 148 P C -1.402 175.876 177.300 -0.036 0.000 1.205 148 P CA 0.338 63.423 63.100 -0.025 0.000 0.765 148 P CB 0.325 31.985 31.700 -0.067 0.000 0.828 149 H N -0.445 118.455 119.070 -0.282 0.000 2.996 149 H HA 0.559 5.116 4.556 0.001 0.000 0.368 149 H C -1.397 173.630 175.328 -0.501 0.000 1.185 149 H CA -0.906 54.886 56.048 -0.427 0.000 1.160 149 H CB 0.763 30.202 29.762 -0.539 0.000 1.820 149 H HN 0.131 nan 8.280 nan 0.000 0.547 150 T N 2.812 117.087 114.554 -0.465 0.000 2.812 150 T HA 0.351 4.702 4.350 0.001 0.000 0.282 150 T C -0.555 173.886 174.700 -0.432 0.000 0.990 150 T CA -0.544 61.302 62.100 -0.423 0.000 0.960 150 T CB 0.452 69.193 68.868 -0.211 0.000 0.948 150 T HN 0.296 nan 8.240 nan 0.000 0.438 151 F N 3.161 123.031 119.950 -0.133 0.000 2.413 151 F HA 0.448 4.977 4.527 0.002 0.000 0.359 151 F C 0.321 176.113 175.800 -0.013 0.000 1.122 151 F CA -1.080 56.843 58.000 -0.128 0.000 1.160 151 F CB 0.191 39.022 39.000 -0.283 0.000 1.146 151 F HN 0.242 nan 8.300 nan 0.000 0.514 152 L N 3.714 125.042 121.223 0.176 0.000 2.331 152 L HA 0.444 4.785 4.340 0.001 0.000 0.275 152 L C -0.227 176.762 176.870 0.198 0.000 1.022 152 L CA -0.740 54.191 54.840 0.151 0.000 0.812 152 L CB 1.811 43.922 42.059 0.087 0.000 1.257 152 L HN 0.580 nan 8.230 nan 0.000 0.435 153 H N 3.561 122.646 119.070 0.025 0.000 2.887 153 H HA 0.344 4.902 4.556 0.002 0.000 0.300 153 H C -1.597 173.675 175.328 -0.094 0.000 1.038 153 H CA -0.918 55.042 56.048 -0.146 0.000 1.352 153 H CB 1.346 31.011 29.762 -0.162 0.000 1.473 153 H HN 0.285 nan 8.280 nan 0.000 0.503 154 L N 6.421 127.441 121.223 -0.339 0.000 2.289 154 L HA 0.377 4.717 4.340 0.001 0.000 0.285 154 L C -0.059 176.704 176.870 -0.178 0.000 1.049 154 L CA -0.244 54.479 54.840 -0.194 0.000 0.804 154 L CB 1.220 43.148 42.059 -0.218 0.000 1.195 154 L HN 0.567 nan 8.230 nan 0.000 0.428 155 I N 3.172 123.749 120.570 0.012 0.000 2.433 155 I HA 0.420 4.590 4.170 0.001 0.000 0.292 155 I C 0.304 176.536 176.117 0.192 0.000 1.001 155 I CA -0.918 60.426 61.300 0.074 0.000 1.119 155 I CB 1.717 39.664 38.000 -0.087 0.000 1.289 155 I HN 0.531 nan 8.210 nan 0.000 0.438 156 R N 5.655 126.187 120.500 0.053 0.000 2.537 156 R HA 0.176 4.516 4.340 0.001 0.000 0.280 156 R C -0.259 175.904 176.300 -0.228 0.000 1.058 156 R CA -0.012 55.838 56.100 -0.418 0.000 1.057 156 R CB 0.683 30.657 30.300 -0.544 0.000 0.973 156 R HN 0.581 nan 8.270 nan 0.000 0.438 157 K N 0.000 120.244 120.400 -0.259 0.000 2.780 157 K HA 0.000 4.321 4.320 0.001 0.000 0.191 157 K CA 0.000 56.200 56.287 -0.145 0.000 0.838 157 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543