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 3f0s_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 0.000 174.668 174.700 -0.053 0.000 1.109 1 T CA 0.000 62.005 62.100 -0.158 0.000 1.349 1 T CB 0.000 68.562 68.868 -0.511 0.000 0.612 2 L N 2.410 123.645 121.223 0.020 0.000 2.377 2 L HA 0.799 5.138 4.340 -0.002 0.000 0.270 2 L C -0.792 176.150 176.870 0.119 0.000 0.991 2 L CA 0.108 54.994 54.840 0.077 0.000 0.851 2 L CB 1.456 43.596 42.059 0.135 0.000 1.218 2 L HN 0.762 nan 8.230 nan 0.000 0.420 3 S N 4.551 120.311 115.700 0.100 0.000 2.568 3 S HA 0.663 5.132 4.470 -0.002 0.000 0.302 3 S C -0.287 174.497 174.600 0.307 0.000 1.082 3 S CA -0.541 57.792 58.200 0.222 0.000 1.009 3 S CB 1.725 65.107 63.200 0.305 0.000 1.069 3 S HN 0.530 nan 8.310 nan 0.000 0.500 4 I N 2.073 122.847 120.570 0.341 0.000 2.440 4 I HA 0.383 4.553 4.170 -0.002 0.000 0.294 4 I C -0.970 175.427 176.117 0.467 0.000 0.995 4 I CA -0.514 61.021 61.300 0.392 0.000 1.306 4 I CB 1.169 39.303 38.000 0.224 0.000 1.407 4 I HN 0.327 nan 8.210 nan 0.000 0.501 5 L N 8.210 129.737 121.223 0.506 0.000 2.376 5 L HA 0.750 5.089 4.340 -0.002 0.000 0.275 5 L C -1.241 175.793 176.870 0.273 0.000 0.987 5 L CA -0.437 54.648 54.840 0.409 0.000 0.828 5 L CB 1.533 43.850 42.059 0.430 0.000 1.249 5 L HN 0.380 nan 8.230 nan 0.000 0.409 6 V N 4.182 124.147 119.914 0.085 0.000 3.023 6 V HA 0.897 5.016 4.120 -0.002 0.000 0.294 6 V C -1.321 174.723 176.094 -0.084 0.000 1.324 6 V CA 0.090 62.364 62.300 -0.043 0.000 0.979 6 V CB 2.191 33.797 31.823 -0.362 0.000 1.093 6 V HN 1.090 nan 8.190 nan 0.000 0.434 7 A N 4.384 127.205 122.820 0.002 0.000 2.303 7 A HA 0.971 5.290 4.320 -0.002 0.000 0.320 7 A C -0.863 176.787 177.584 0.110 0.000 1.192 7 A CA -0.039 51.999 52.037 0.001 0.000 0.821 7 A CB 0.641 19.748 19.000 0.178 0.000 1.188 7 A HN 1.886 nan 8.150 nan 0.000 0.492 8 H N 0.175 119.187 119.070 -0.098 0.000 2.961 8 H HA 0.689 5.244 4.556 -0.002 0.000 0.371 8 H C -0.743 174.465 175.328 -0.200 0.000 1.190 8 H CA -0.695 55.331 56.048 -0.037 0.000 1.138 8 H CB 1.050 30.785 29.762 -0.045 0.000 1.816 8 H HN 0.527 nan 8.280 nan 0.000 0.551 9 D N 1.634 122.090 120.400 0.094 0.000 2.478 9 D HA 0.025 4.664 4.640 -0.002 0.000 0.274 9 D C 1.114 177.526 176.300 0.187 0.000 1.234 9 D CA -0.755 53.238 54.000 -0.010 0.000 1.069 9 D CB 0.586 41.437 40.800 0.085 0.000 1.113 9 D HN 0.609 nan 8.370 nan 0.000 0.571 10 L N -1.392 119.904 121.223 0.122 0.000 2.261 10 L HA -0.139 4.200 4.340 -0.002 0.000 0.216 10 L C 1.925 178.882 176.870 0.144 0.000 1.114 10 L CA 1.261 56.174 54.840 0.121 0.000 0.777 10 L CB -0.439 41.664 42.059 0.073 0.000 0.910 10 L HN 0.391 nan 8.230 nan 0.000 0.440 11 Q N -0.729 119.176 119.800 0.176 0.000 2.155 11 Q HA 0.207 4.546 4.340 -0.002 0.000 0.220 11 Q C -0.067 176.103 176.000 0.283 0.000 0.819 11 Q CA -0.221 55.712 55.803 0.217 0.000 1.032 11 Q CB 0.738 29.637 28.738 0.269 0.000 1.151 11 Q HN 0.182 nan 8.270 nan 0.000 0.487 12 R N -0.794 119.798 120.500 0.153 0.000 3.776 12 R HA -0.138 4.201 4.340 -0.002 0.000 0.312 12 R C -0.675 175.627 176.300 0.003 0.000 1.181 12 R CA 0.163 56.270 56.100 0.011 0.000 0.836 12 R CB -2.276 28.031 30.300 0.012 0.000 1.324 12 R HN 0.026 nan 8.270 nan 0.000 0.501 13 V N 1.900 121.729 119.914 -0.141 0.000 2.637 13 V HA 0.043 4.162 4.120 -0.002 0.000 0.296 13 V C 1.813 177.929 176.094 0.037 0.000 1.046 13 V CA 1.048 63.092 62.300 -0.427 0.000 1.066 13 V CB 1.064 32.732 31.823 -0.259 0.000 0.968 13 V HN 0.394 nan 8.190 nan 0.000 0.483 14 I N 1.732 122.283 120.570 -0.032 0.000 4.312 14 I HA 0.615 4.784 4.170 -0.002 0.000 0.324 14 I C 0.744 176.769 176.117 -0.153 0.000 1.298 14 I CA 0.300 61.650 61.300 0.084 0.000 1.231 14 I CB 0.835 38.966 38.000 0.218 0.000 1.152 14 I HN 0.612 nan 8.210 nan 0.000 0.421 15 G N 0.942 109.656 108.800 -0.144 0.000 2.660 15 G HA2 0.591 4.550 3.960 -0.002 0.000 0.294 15 G HA3 0.591 4.550 3.960 -0.002 0.000 0.294 15 G C -2.132 172.768 174.900 0.000 0.000 1.369 15 G CA -0.488 44.525 45.100 -0.144 0.000 0.912 15 G HN 0.129 nan 8.290 nan 0.000 0.479 16 F N 0.524 120.369 119.950 -0.175 0.000 2.617 16 F HA 0.462 4.988 4.527 -0.002 0.000 0.325 16 F C 0.284 176.039 175.800 -0.075 0.000 1.179 16 F CA -0.449 57.496 58.000 -0.091 0.000 0.965 16 F CB 1.669 40.630 39.000 -0.065 0.000 1.232 16 F HN 0.730 nan 8.300 nan 0.000 0.461 17 E N 4.962 124.807 120.200 -0.590 0.000 2.197 17 E HA -0.316 4.033 4.350 -0.002 0.000 0.184 17 E C -0.183 176.270 176.600 -0.245 0.000 1.439 17 E CA 0.829 56.934 56.400 -0.492 0.000 0.688 17 E CB -0.938 28.341 29.700 -0.701 0.000 1.090 17 E HN 0.770 nan 8.360 nan 0.000 0.341 18 N N -0.343 118.256 118.700 -0.168 0.000 2.708 18 N HA -0.201 4.538 4.740 -0.002 0.000 0.251 18 N C -0.585 174.855 175.510 -0.118 0.000 1.123 18 N CA 1.629 54.607 53.050 -0.120 0.000 0.739 18 N CB -0.557 37.870 38.487 -0.101 0.000 1.113 18 N HN 0.508 nan 8.380 nan 0.000 0.561 19 Q N -0.402 119.322 119.800 -0.127 0.000 2.484 19 Q HA 0.521 4.860 4.340 -0.002 0.000 0.285 19 Q C 0.259 176.112 176.000 -0.245 0.000 1.097 19 Q CA -0.799 54.917 55.803 -0.145 0.000 0.802 19 Q CB 1.514 30.197 28.738 -0.091 0.000 1.444 19 Q HN 0.189 nan 8.270 nan 0.000 0.429 20 L N 2.279 123.284 121.223 -0.362 0.000 2.367 20 L HA 0.172 4.511 4.340 -0.002 0.000 0.275 20 L C -1.434 174.988 176.870 -0.747 0.000 1.129 20 L CA -1.367 53.035 54.840 -0.731 0.000 0.839 20 L CB 0.303 41.905 42.059 -0.761 0.000 1.133 20 L HN 0.356 nan 8.230 nan 0.000 0.453 21 P HA -0.114 nan 4.420 nan 0.000 0.223 21 P C -0.960 176.123 177.300 -0.361 0.000 1.144 21 P CA 0.931 63.716 63.100 -0.525 0.000 0.783 21 P CB 0.065 31.460 31.700 -0.508 0.000 0.771 22 W N -2.422 118.676 121.300 -0.336 0.000 2.929 22 W HA 0.548 5.207 4.660 -0.002 0.000 0.345 22 W C -0.689 175.812 176.519 -0.030 0.000 1.151 22 W CA -1.040 56.179 57.345 -0.211 0.000 1.111 22 W CB 0.342 29.521 29.460 -0.469 0.000 1.449 22 W HN -0.251 nan 8.180 nan 0.000 0.572 23 H N 2.484 121.683 119.070 0.215 0.000 2.718 23 H HA 0.467 5.022 4.556 -0.001 0.000 0.295 23 H C -1.659 173.748 175.328 0.131 0.000 1.051 23 H CA -0.690 55.431 56.048 0.121 0.000 1.260 23 H CB 1.360 31.167 29.762 0.075 0.000 1.403 23 H HN 0.511 nan 8.280 nan 0.000 0.488 24 L N 9.138 130.289 121.223 -0.119 0.000 2.470 24 L HA 0.332 4.671 4.340 -0.002 0.000 0.253 24 L C -2.130 174.610 176.870 -0.216 0.000 1.163 24 L CA -1.956 52.783 54.840 -0.167 0.000 0.932 24 L CB 1.427 43.392 42.059 -0.156 0.000 1.213 24 L HN 0.454 nan 8.230 nan 0.000 0.485 25 P HA -0.134 nan 4.420 nan 0.000 0.216 25 P C 0.964 178.231 177.300 -0.055 0.000 1.154 25 P CA 1.247 64.249 63.100 -0.163 0.000 0.865 25 P CB 0.314 31.943 31.700 -0.118 0.000 0.789 26 N N -0.610 118.068 118.700 -0.036 0.000 2.094 26 N HA -0.195 4.544 4.740 -0.002 0.000 0.191 26 N C 1.500 177.111 175.510 0.170 0.000 1.023 26 N CA 1.674 54.771 53.050 0.079 0.000 0.857 26 N CB -1.079 37.495 38.487 0.143 0.000 1.013 26 N HN 0.254 nan 8.380 nan 0.000 0.426 27 D N 0.015 120.461 120.400 0.077 0.000 2.149 27 D HA -0.009 4.630 4.640 -0.002 0.000 0.201 27 D C 1.861 178.274 176.300 0.188 0.000 0.972 27 D CA 0.591 54.712 54.000 0.201 0.000 0.835 27 D CB -0.017 40.822 40.800 0.065 0.000 0.966 27 D HN 0.186 nan 8.370 nan 0.000 0.476 28 L N -0.170 121.105 121.223 0.086 0.000 2.201 28 L HA -0.074 4.265 4.340 -0.002 0.000 0.212 28 L C 2.524 179.423 176.870 0.049 0.000 1.105 28 L CA 0.831 55.712 54.840 0.068 0.000 0.775 28 L CB -0.389 41.682 42.059 0.021 0.000 0.913 28 L HN 0.031 nan 8.230 nan 0.000 0.440 29 K N -0.149 120.282 120.400 0.051 0.000 2.025 29 K HA -0.241 4.078 4.320 -0.002 0.000 0.207 29 K C 2.242 178.842 176.600 0.000 0.000 1.049 29 K CA 1.459 57.758 56.287 0.021 0.000 0.933 29 K CB -0.115 32.406 32.500 0.034 0.000 0.714 29 K HN 0.258 nan 8.250 nan 0.000 0.438 30 H N -0.081 118.938 119.070 -0.085 0.000 2.353 30 H HA -0.115 4.440 4.556 -0.002 0.000 0.298 30 H C 1.628 176.845 175.328 -0.185 0.000 1.103 30 H CA 2.084 58.008 56.048 -0.206 0.000 1.293 30 H CB -0.146 29.428 29.762 -0.315 0.000 1.372 30 H HN 0.004 nan 8.280 nan 0.000 0.501 31 V N 0.870 120.716 119.914 -0.112 0.000 2.343 31 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 31 V C 2.366 178.304 176.094 -0.260 0.000 1.051 31 V CA 2.370 64.572 62.300 -0.164 0.000 1.036 31 V CB -0.528 31.355 31.823 0.100 0.000 0.654 31 V HN 0.629 nan 8.190 nan 0.000 0.451 32 K N 1.027 121.325 120.400 -0.170 0.000 2.305 32 K HA -0.087 4.232 4.320 -0.002 0.000 0.199 32 K C 1.883 178.367 176.600 -0.193 0.000 1.047 32 K CA 1.428 57.614 56.287 -0.169 0.000 0.976 32 K CB -0.242 32.199 32.500 -0.098 0.000 0.765 32 K HN 0.328 nan 8.250 nan 0.000 0.474 33 K N 0.159 120.428 120.400 -0.219 0.000 2.062 33 K HA -0.004 4.315 4.320 -0.002 0.000 0.205 33 K C 1.784 178.214 176.600 -0.283 0.000 1.051 33 K CA 0.887 57.044 56.287 -0.215 0.000 0.941 33 K CB -0.109 32.269 32.500 -0.203 0.000 0.719 33 K HN 0.149 nan 8.250 nan 0.000 0.440 34 L N 0.560 121.500 121.223 -0.472 0.000 2.156 34 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 34 L C 1.837 178.349 176.870 -0.597 0.000 1.095 34 L CA 1.881 56.355 54.840 -0.612 0.000 0.770 34 L CB -0.149 41.327 42.059 -0.972 0.000 0.914 34 L HN 0.371 nan 8.230 nan 0.000 0.439 35 S N -4.311 111.058 115.700 -0.551 0.000 2.540 35 S HA 0.146 4.615 4.470 -0.002 0.000 0.222 35 S C 0.841 175.358 174.600 -0.138 0.000 1.008 35 S CA -0.346 57.572 58.200 -0.470 0.000 0.939 35 S CB -0.505 62.265 63.200 -0.715 0.000 0.865 35 S HN 0.229 nan 8.310 nan 0.000 0.499 36 T N 3.015 117.483 114.554 -0.143 0.000 2.871 36 T HA 0.433 4.782 4.350 -0.002 0.000 0.296 36 T C 1.296 175.884 174.700 -0.186 0.000 0.998 36 T CA 1.271 63.293 62.100 -0.131 0.000 1.162 36 T CB 0.137 68.934 68.868 -0.118 0.000 0.947 36 T HN 1.053 nan 8.240 nan 0.000 0.536 37 G N 2.551 111.220 108.800 -0.218 0.000 2.143 37 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.249 37 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.249 37 G C -0.006 174.603 174.900 -0.485 0.000 0.981 37 G CA 0.501 45.398 45.100 -0.339 0.000 0.665 37 G HN 0.856 nan 8.290 nan 0.000 0.528 38 H N -1.127 117.950 119.070 0.011 0.000 3.690 38 H HA 0.769 5.325 4.556 -0.002 0.000 0.330 38 H C -0.193 175.169 175.328 0.057 0.000 1.693 38 H CA -0.097 56.000 56.048 0.082 0.000 1.349 38 H CB 1.155 31.048 29.762 0.219 0.000 1.539 38 H HN 0.117 nan 8.280 nan 0.000 0.757 39 T N 1.830 116.548 114.554 0.273 0.000 2.807 39 T HA 0.430 4.779 4.350 -0.002 0.000 0.279 39 T C -0.777 174.011 174.700 0.146 0.000 0.993 39 T CA -0.711 61.471 62.100 0.137 0.000 0.970 39 T CB 0.502 69.429 68.868 0.098 0.000 0.950 39 T HN 0.171 nan 8.240 nan 0.000 0.441 40 L N 3.404 124.634 121.223 0.013 0.000 2.287 40 L HA 0.605 4.944 4.340 -0.002 0.000 0.287 40 L C -0.444 176.428 176.870 0.003 0.000 1.022 40 L CA -1.050 53.763 54.840 -0.045 0.000 0.814 40 L CB 1.532 43.384 42.059 -0.345 0.000 1.217 40 L HN 0.322 nan 8.230 nan 0.000 0.420 41 V N 5.276 125.232 119.914 0.071 0.000 2.427 41 V HA 0.565 4.684 4.120 -0.002 0.000 0.286 41 V C 0.154 176.295 176.094 0.080 0.000 1.034 41 V CA -0.431 61.894 62.300 0.041 0.000 0.893 41 V CB 1.591 33.425 31.823 0.018 0.000 0.982 41 V HN 0.827 nan 8.190 nan 0.000 0.452 42 M N 3.236 122.855 119.600 0.030 0.000 2.520 42 M HA 0.780 5.259 4.480 -0.002 0.000 0.280 42 M C -0.085 176.189 176.300 -0.043 0.000 1.232 42 M CA -0.554 54.769 55.300 0.039 0.000 0.892 42 M CB 2.004 34.713 32.600 0.182 0.000 1.728 42 M HN 0.610 nan 8.290 nan 0.000 0.475 43 G N 1.162 109.918 108.800 -0.074 0.000 2.606 43 G HA2 0.206 4.165 3.960 -0.002 0.000 0.252 43 G HA3 0.206 4.165 3.960 -0.002 0.000 0.252 43 G C 0.461 175.323 174.900 -0.064 0.000 1.206 43 G CA -0.492 44.550 45.100 -0.096 0.000 0.861 43 G HN 0.940 nan 8.290 nan 0.000 0.561 44 R N 0.373 120.800 120.500 -0.120 0.000 2.103 44 R HA -0.115 4.224 4.340 -0.002 0.000 0.242 44 R C 2.224 178.553 176.300 0.049 0.000 1.142 44 R CA 1.751 57.787 56.100 -0.107 0.000 0.960 44 R CB -0.265 29.924 30.300 -0.184 0.000 0.858 44 R HN 0.642 nan 8.270 nan 0.000 0.439 45 K N -1.022 119.387 120.400 0.016 0.000 2.155 45 K HA -0.025 4.294 4.320 -0.002 0.000 0.203 45 K C 2.046 178.659 176.600 0.022 0.000 1.052 45 K CA 1.519 57.820 56.287 0.022 0.000 0.948 45 K CB -0.028 32.469 32.500 -0.005 0.000 0.728 45 K HN 0.165 nan 8.250 nan 0.000 0.448 46 T N 1.375 115.945 114.554 0.027 0.000 2.737 46 T HA -0.128 4.221 4.350 -0.002 0.000 0.265 46 T C 1.471 176.221 174.700 0.084 0.000 1.038 46 T CA 1.067 63.186 62.100 0.030 0.000 1.144 46 T CB -0.321 68.564 68.868 0.028 0.000 0.866 46 T HN 0.198 nan 8.240 nan 0.000 0.434 47 F N 2.325 122.293 119.950 0.029 0.000 2.095 47 F HA -0.135 4.391 4.527 -0.002 0.000 0.298 47 F C 2.393 178.239 175.800 0.077 0.000 1.104 47 F CA 1.321 59.363 58.000 0.070 0.000 1.232 47 F CB -0.085 38.968 39.000 0.088 0.000 0.987 47 F HN -0.001 nan 8.300 nan 0.000 0.475 48 E N 0.237 120.479 120.200 0.070 0.000 2.204 48 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 48 E C 2.418 178.947 176.600 -0.119 0.000 0.990 48 E CA 1.308 57.701 56.400 -0.012 0.000 0.821 48 E CB -0.719 29.049 29.700 0.113 0.000 0.750 48 E HN 0.567 nan 8.360 nan 0.000 0.477 49 S N 0.100 115.739 115.700 -0.101 0.000 2.414 49 S HA -0.027 4.442 4.470 -0.002 0.000 0.227 49 S C 2.152 176.669 174.600 -0.139 0.000 1.022 49 S CA 0.389 58.526 58.200 -0.105 0.000 0.958 49 S CB -0.361 62.790 63.200 -0.081 0.000 0.797 49 S HN 0.156 nan 8.310 nan 0.000 0.493 50 I N 1.516 121.973 120.570 -0.188 0.000 2.162 50 I HA 0.172 4.341 4.170 -0.002 0.000 0.238 50 I C 2.552 178.509 176.117 -0.266 0.000 1.076 50 I CA 1.216 62.400 61.300 -0.193 0.000 1.353 50 I CB -0.816 37.093 38.000 -0.153 0.000 1.063 50 I HN 0.572 nan 8.210 nan 0.000 0.408 51 G N 0.272 108.777 108.800 -0.491 0.000 2.376 51 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.208 51 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.208 51 G C 0.107 174.781 174.900 -0.377 0.000 1.032 51 G CA 0.183 45.047 45.100 -0.394 0.000 0.641 51 G HN 0.386 nan 8.290 nan 0.000 0.503 52 K N 1.034 121.254 120.400 -0.299 0.000 2.400 52 K HA 0.781 5.100 4.320 -0.002 0.000 0.246 52 K C -2.947 173.704 176.600 0.085 0.000 0.995 52 K CA -2.594 53.658 56.287 -0.059 0.000 0.840 52 K CB 0.889 33.387 32.500 -0.003 0.000 1.293 52 K HN 0.158 nan 8.250 nan 0.000 0.445 53 P HA 0.090 nan 4.420 nan 0.000 0.269 53 P C -0.474 176.886 177.300 0.099 0.000 1.215 53 P CA -0.263 63.002 63.100 0.275 0.000 0.780 53 P CB 0.506 32.318 31.700 0.186 0.000 0.898 54 L N 3.726 124.979 121.223 0.050 0.000 2.290 54 L HA 0.267 4.606 4.340 -0.002 0.000 0.284 54 L C -1.950 174.902 176.870 -0.031 0.000 1.078 54 L CA -1.896 52.934 54.840 -0.016 0.000 0.815 54 L CB 0.643 42.654 42.059 -0.080 0.000 1.162 54 L HN 0.179 nan 8.230 nan 0.000 0.435 55 P HA 0.054 nan 4.420 nan 0.000 0.269 55 P C -0.254 177.015 177.300 -0.052 0.000 1.209 55 P CA 0.123 63.204 63.100 -0.032 0.000 0.776 55 P CB 0.252 31.935 31.700 -0.027 0.000 0.876 56 N N -0.843 117.827 118.700 -0.049 0.000 2.776 56 N HA -0.200 4.539 4.740 -0.002 0.000 0.250 56 N C -0.096 175.366 175.510 -0.080 0.000 1.112 56 N CA 0.345 53.358 53.050 -0.062 0.000 0.733 56 N CB -0.997 37.451 38.487 -0.065 0.000 1.097 56 N HN 0.579 nan 8.380 nan 0.000 0.558 57 R N -0.983 119.473 120.500 -0.074 0.000 2.734 57 R HA 0.455 4.794 4.340 -0.002 0.000 0.271 57 R C -1.339 174.929 176.300 -0.053 0.000 1.021 57 R CA -1.000 55.056 56.100 -0.074 0.000 0.893 57 R CB 1.185 31.425 30.300 -0.100 0.000 1.244 57 R HN -0.077 nan 8.270 nan 0.000 0.464 58 R N 1.454 121.933 120.500 -0.035 0.000 2.389 58 R HA 0.208 4.547 4.340 -0.002 0.000 0.295 58 R C -0.811 175.467 176.300 -0.037 0.000 1.075 58 R CA -0.101 55.984 56.100 -0.026 0.000 1.005 58 R CB 0.515 30.810 30.300 -0.007 0.000 0.987 58 R HN 0.593 nan 8.270 nan 0.000 0.452 59 N N 3.315 121.992 118.700 -0.037 0.000 2.511 59 N HA 0.162 4.902 4.740 -0.002 0.000 0.249 59 N C -1.021 174.451 175.510 -0.063 0.000 0.971 59 N CA -0.337 52.690 53.050 -0.039 0.000 0.938 59 N CB 2.220 40.709 38.487 0.003 0.000 1.131 59 N HN 0.163 nan 8.380 nan 0.000 0.505 60 V N 2.958 122.835 119.914 -0.063 0.000 2.370 60 V HA 0.318 4.437 4.120 -0.002 0.000 0.283 60 V C 0.280 176.301 176.094 -0.122 0.000 1.023 60 V CA -0.662 61.584 62.300 -0.091 0.000 0.857 60 V CB 1.710 33.491 31.823 -0.069 0.000 0.985 60 V HN 0.263 nan 8.190 nan 0.000 0.443 61 V N 6.206 126.000 119.914 -0.201 0.000 2.483 61 V HA 0.479 4.598 4.120 -0.002 0.000 0.295 61 V C -0.320 175.580 176.094 -0.324 0.000 1.035 61 V CA -0.665 61.471 62.300 -0.274 0.000 0.896 61 V CB 1.821 33.376 31.823 -0.448 0.000 0.986 61 V HN 0.703 nan 8.190 nan 0.000 0.447 62 L N 4.888 125.944 121.223 -0.277 0.000 2.287 62 L HA 0.857 5.196 4.340 -0.002 0.000 0.287 62 L C -0.209 176.490 176.870 -0.285 0.000 1.022 62 L CA 0.832 55.515 54.840 -0.262 0.000 0.814 62 L CB 1.581 43.537 42.059 -0.172 0.000 1.217 62 L HN 0.828 nan 8.230 nan 0.000 0.420 63 T N 1.182 115.562 114.554 -0.292 0.000 2.853 63 T HA 0.377 4.726 4.350 -0.002 0.000 0.311 63 T C 0.491 175.200 174.700 0.015 0.000 1.307 63 T CA 0.105 62.078 62.100 -0.212 0.000 1.019 63 T CB 1.387 70.003 68.868 -0.421 0.000 1.264 63 T HN 0.699 nan 8.240 nan 0.000 0.497 64 S N 1.145 116.875 115.700 0.050 0.000 2.556 64 S HA 0.182 4.651 4.470 -0.002 0.000 0.216 64 S C 0.342 175.003 174.600 0.101 0.000 0.970 64 S CA -0.185 58.082 58.200 0.111 0.000 0.912 64 S CB -0.046 63.176 63.200 0.036 0.000 0.790 64 S HN 0.686 nan 8.310 nan 0.000 0.504 65 D N 3.253 123.725 120.400 0.120 0.000 2.344 65 D HA 0.113 4.752 4.640 -0.002 0.000 0.253 65 D C 1.381 177.810 176.300 0.215 0.000 1.255 65 D CA 0.384 54.468 54.000 0.141 0.000 0.894 65 D CB 1.506 42.411 40.800 0.174 0.000 1.067 65 D HN 0.356 nan 8.370 nan 0.000 0.492 66 T N 0.163 114.767 114.554 0.084 0.000 3.055 66 T HA -0.056 4.293 4.350 -0.002 0.000 0.265 66 T C 1.584 176.348 174.700 0.107 0.000 1.111 66 T CA 0.562 62.687 62.100 0.042 0.000 1.118 66 T CB 0.070 68.885 68.868 -0.088 0.000 0.909 66 T HN 0.148 nan 8.240 nan 0.000 0.501 67 S N 0.481 116.249 115.700 0.114 0.000 2.496 67 S HA 0.251 4.720 4.470 -0.002 0.000 0.224 67 S C 0.276 174.943 174.600 0.112 0.000 0.996 67 S CA -0.497 57.756 58.200 0.088 0.000 0.927 67 S CB -0.555 62.681 63.200 0.061 0.000 0.774 67 S HN 0.645 nan 8.310 nan 0.000 0.524 68 F N 4.491 124.468 119.950 0.044 0.000 2.546 68 F HA 0.121 4.647 4.527 -0.001 0.000 0.388 68 F C 0.458 176.257 175.800 -0.003 0.000 1.051 68 F CA 0.070 58.083 58.000 0.021 0.000 1.130 68 F CB 0.090 39.099 39.000 0.015 0.000 1.044 68 F HN 0.096 nan 8.300 nan 0.000 0.553 69 N N 5.367 123.835 118.700 -0.385 0.000 2.369 69 N HA 0.493 5.232 4.740 -0.002 0.000 0.287 69 N C -2.363 172.895 175.510 -0.419 0.000 1.067 69 N CA -0.517 52.369 53.050 -0.274 0.000 0.888 69 N CB 2.073 40.498 38.487 -0.103 0.000 1.616 69 N HN 0.366 nan 8.380 nan 0.000 0.482 70 V N 2.155 121.871 119.914 -0.331 0.000 2.686 70 V HA 0.254 4.373 4.120 -0.002 0.000 0.306 70 V C -0.380 175.650 176.094 -0.106 0.000 1.065 70 V CA -0.912 61.248 62.300 -0.233 0.000 0.894 70 V CB 1.738 33.411 31.823 -0.250 0.000 1.004 70 V HN 0.784 nan 8.190 nan 0.000 0.424 71 E N 2.889 123.057 120.200 -0.054 0.000 2.376 71 E HA 0.468 4.817 4.350 -0.002 0.000 0.266 71 E C 0.962 177.560 176.600 -0.004 0.000 1.009 71 E CA 0.386 56.770 56.400 -0.027 0.000 0.902 71 E CB 0.602 30.291 29.700 -0.017 0.000 0.972 71 E HN 1.260 nan 8.360 nan 0.000 0.439 72 G N 1.844 110.637 108.800 -0.012 0.000 2.157 72 G HA2 -0.241 3.719 3.960 -0.002 0.000 0.248 72 G HA3 -0.241 3.719 3.960 -0.002 0.000 0.248 72 G C -0.090 174.801 174.900 -0.016 0.000 0.979 72 G CA 0.002 45.100 45.100 -0.003 0.000 0.650 72 G HN 0.556 nan 8.290 nan 0.000 0.529 73 V N 1.490 121.375 119.914 -0.049 0.000 2.483 73 V HA 0.495 4.614 4.120 -0.002 0.000 0.297 73 V C -0.797 175.251 176.094 -0.076 0.000 1.027 73 V CA -1.181 61.060 62.300 -0.099 0.000 0.855 73 V CB 1.872 33.556 31.823 -0.231 0.000 0.995 73 V HN 0.228 nan 8.190 nan 0.000 0.424 74 D N 3.066 123.423 120.400 -0.072 0.000 2.264 74 D HA 0.529 5.168 4.640 -0.002 0.000 0.249 74 D C -0.346 175.897 176.300 -0.095 0.000 1.070 74 D CA -0.124 53.838 54.000 -0.063 0.000 0.912 74 D CB 2.311 43.079 40.800 -0.053 0.000 1.193 74 D HN 0.244 nan 8.370 nan 0.000 0.427 75 V N 2.355 122.211 119.914 -0.098 0.000 2.495 75 V HA 0.479 4.598 4.120 -0.002 0.000 0.298 75 V C 0.313 176.231 176.094 -0.295 0.000 1.031 75 V CA -0.796 61.388 62.300 -0.194 0.000 0.871 75 V CB 1.396 33.155 31.823 -0.107 0.000 0.988 75 V HN 0.426 nan 8.190 nan 0.000 0.432 76 I N 0.630 120.967 120.570 -0.387 0.000 2.957 76 I HA 0.635 4.804 4.170 -0.002 0.000 0.310 76 I C 0.102 175.890 176.117 -0.547 0.000 1.063 76 I CA -0.613 60.462 61.300 -0.375 0.000 1.033 76 I CB 2.467 40.357 38.000 -0.184 0.000 1.230 76 I HN 0.537 nan 8.210 nan 0.000 0.447 77 H N 1.646 120.682 119.070 -0.056 0.000 3.233 77 H HA 0.276 4.831 4.556 -0.002 0.000 0.263 77 H C -0.092 175.209 175.328 -0.044 0.000 1.168 77 H CA 0.178 56.195 56.048 -0.053 0.000 1.159 77 H CB 0.754 30.497 29.762 -0.032 0.000 1.593 77 H HN 0.765 nan 8.280 nan 0.000 0.580 78 S N -0.394 115.327 115.700 0.035 0.000 2.569 78 S HA 0.264 4.733 4.470 -0.002 0.000 0.280 78 S C 0.734 175.313 174.600 -0.035 0.000 1.111 78 S CA -0.700 57.509 58.200 0.014 0.000 0.887 78 S CB 2.003 65.225 63.200 0.037 0.000 1.095 78 S HN -0.075 nan 8.310 nan 0.000 0.476 79 I N 1.786 122.335 120.570 -0.035 0.000 2.335 79 I HA -0.132 4.037 4.170 -0.002 0.000 0.251 79 I C 2.280 178.306 176.117 -0.151 0.000 1.129 79 I CA 1.612 62.860 61.300 -0.087 0.000 1.402 79 I CB -0.338 37.645 38.000 -0.028 0.000 1.069 79 I HN 0.754 nan 8.210 nan 0.000 0.424 80 E N 0.212 120.408 120.200 -0.007 0.000 2.110 80 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 80 E C 1.815 178.435 176.600 0.033 0.000 0.988 80 E CA 1.349 57.813 56.400 0.108 0.000 0.804 80 E CB -0.564 29.220 29.700 0.140 0.000 0.745 80 E HN 0.517 nan 8.360 nan 0.000 0.458 81 D N 0.747 121.133 120.400 -0.023 0.000 2.221 81 D HA -0.128 4.511 4.640 -0.002 0.000 0.204 81 D C 1.990 178.238 176.300 -0.087 0.000 0.982 81 D CA 0.467 54.449 54.000 -0.030 0.000 0.857 81 D CB -0.329 40.448 40.800 -0.038 0.000 0.934 81 D HN 0.214 nan 8.370 nan 0.000 0.475 82 I N 0.103 120.539 120.570 -0.223 0.000 2.151 82 I HA -0.341 3.828 4.170 -0.002 0.000 0.243 82 I C 1.757 177.752 176.117 -0.204 0.000 1.080 82 I CA 1.218 62.345 61.300 -0.288 0.000 1.339 82 I CB -0.332 37.389 38.000 -0.466 0.000 1.039 82 I HN 0.071 nan 8.210 nan 0.000 0.409 83 Y N 0.280 120.591 120.300 0.020 0.000 2.569 83 Y HA -0.169 4.381 4.550 -0.001 0.000 0.293 83 Y C 2.207 178.116 175.900 0.015 0.000 1.144 83 Y CA 0.472 58.583 58.100 0.019 0.000 1.321 83 Y CB -0.633 37.838 38.460 0.018 0.000 0.982 83 Y HN 0.267 nan 8.280 nan 0.000 0.558 84 Q N 0.259 120.129 119.800 0.117 0.000 2.403 84 Q HA 0.187 4.526 4.340 -0.002 0.000 0.203 84 Q C -0.113 175.915 176.000 0.047 0.000 0.932 84 Q CA 0.264 56.111 55.803 0.075 0.000 0.945 84 Q CB -0.045 28.726 28.738 0.054 0.000 1.045 84 Q HN 0.454 nan 8.270 nan 0.000 0.511 85 L N 3.770 125.016 121.223 0.039 0.000 2.278 85 L HA 0.261 4.600 4.340 -0.002 0.000 0.287 85 L C -1.807 175.089 176.870 0.044 0.000 1.072 85 L CA -1.733 53.124 54.840 0.029 0.000 0.819 85 L CB 0.373 42.440 42.059 0.013 0.000 1.176 85 L HN -0.095 nan 8.230 nan 0.000 0.435 86 P HA 0.213 nan 4.420 nan 0.000 0.266 86 P C 0.351 177.691 177.300 0.066 0.000 1.195 86 P CA 0.389 63.517 63.100 0.048 0.000 0.768 86 P CB 1.035 32.758 31.700 0.039 0.000 0.838 87 G N 1.122 109.965 108.800 0.073 0.000 2.548 87 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.208 87 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.208 87 G C -1.101 173.868 174.900 0.115 0.000 1.308 87 G CA -0.510 44.660 45.100 0.117 0.000 0.924 87 G HN 0.894 nan 8.290 nan 0.000 0.540 88 H N -0.302 118.785 119.070 0.027 0.000 2.864 88 H HA 0.491 5.046 4.556 -0.001 0.000 0.281 88 H C 0.063 175.269 175.328 -0.203 0.000 1.093 88 H CA -0.475 55.449 56.048 -0.208 0.000 1.453 88 H CB 0.479 29.957 29.762 -0.474 0.000 1.462 88 H HN 0.410 nan 8.280 nan 0.000 0.480 89 V N 7.206 127.105 119.914 -0.026 0.000 2.398 89 V HA 0.169 4.288 4.120 -0.002 0.000 0.286 89 V C -0.503 175.475 176.094 -0.193 0.000 1.026 89 V CA -0.475 61.807 62.300 -0.031 0.000 0.868 89 V CB 0.908 32.748 31.823 0.028 0.000 0.982 89 V HN 0.599 nan 8.190 nan 0.000 0.443 90 F N 4.620 124.595 119.950 0.041 0.000 2.411 90 F HA 0.520 5.047 4.527 -0.001 0.000 0.352 90 F C 0.347 176.253 175.800 0.178 0.000 1.123 90 F CA -0.876 57.179 58.000 0.093 0.000 1.044 90 F CB 1.267 40.269 39.000 0.004 0.000 1.135 90 F HN 0.229 nan 8.300 nan 0.000 0.461 91 I N 4.553 125.358 120.570 0.390 0.000 2.505 91 I HA -0.086 4.083 4.170 -0.002 0.000 0.287 91 I C 0.581 177.043 176.117 0.575 0.000 1.104 91 I CA 0.669 62.200 61.300 0.385 0.000 1.387 91 I CB -0.316 37.912 38.000 0.379 0.000 1.404 91 I HN 0.778 nan 8.210 nan 0.000 0.528 92 F N 4.338 124.393 119.950 0.176 0.000 2.694 92 F HA 0.429 4.954 4.527 -0.002 0.000 0.292 92 F C 1.032 176.869 175.800 0.061 0.000 1.121 92 F CA 0.339 58.453 58.000 0.190 0.000 1.352 92 F CB 1.014 40.077 39.000 0.104 0.000 1.107 92 F HN 0.572 nan 8.300 nan 0.000 0.597 93 G N -0.180 108.433 108.800 -0.311 0.000 2.358 93 G HA2 0.389 4.348 3.960 -0.002 0.000 0.301 93 G HA3 0.389 4.348 3.960 -0.002 0.000 0.301 93 G C -1.001 173.623 174.900 -0.461 0.000 1.539 93 G CA -0.338 44.406 45.100 -0.594 0.000 0.893 93 G HN 0.356 nan 8.290 nan 0.000 0.636 94 G N -1.133 107.415 108.800 -0.419 0.000 3.286 94 G HA2 0.487 4.446 3.960 -0.002 0.000 0.166 94 G HA3 0.487 4.446 3.960 -0.002 0.000 0.166 94 G C 0.979 175.739 174.900 -0.234 0.000 1.155 94 G CA 0.920 45.818 45.100 -0.337 0.000 0.871 94 G HN 0.850 nan 8.290 nan 0.000 0.637 95 Q N -0.787 119.029 119.800 0.026 0.000 2.061 95 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 95 Q C 2.399 178.438 176.000 0.064 0.000 0.984 95 Q CA 2.913 58.802 55.803 0.143 0.000 0.846 95 Q CB -0.436 28.395 28.738 0.155 0.000 0.902 95 Q HN 0.592 nan 8.270 nan 0.000 0.421 96 T N -0.610 113.942 114.554 -0.003 0.000 2.851 96 T HA -0.106 4.243 4.350 -0.002 0.000 0.262 96 T C 1.800 176.480 174.700 -0.034 0.000 1.043 96 T CA 0.925 63.020 62.100 -0.008 0.000 1.140 96 T CB -0.199 68.663 68.868 -0.009 0.000 0.872 96 T HN 0.297 nan 8.240 nan 0.000 0.446 97 L N 0.274 121.433 121.223 -0.106 0.000 2.046 97 L HA 0.145 4.484 4.340 -0.002 0.000 0.208 97 L C 2.058 178.901 176.870 -0.045 0.000 1.077 97 L CA 1.758 56.524 54.840 -0.124 0.000 0.747 97 L CB -1.061 40.872 42.059 -0.210 0.000 0.896 97 L HN 0.256 nan 8.230 nan 0.000 0.432 98 F N 0.292 120.243 119.950 0.001 0.000 2.161 98 F HA -0.198 4.328 4.527 -0.002 0.000 0.300 98 F C 2.528 178.260 175.800 -0.113 0.000 1.089 98 F CA 1.444 59.408 58.000 -0.059 0.000 1.282 98 F CB -0.972 37.938 39.000 -0.148 0.000 1.010 98 F HN 0.210 nan 8.300 nan 0.000 0.485 99 E N 0.017 120.269 120.200 0.087 0.000 2.085 99 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 99 E C 2.074 178.701 176.600 0.044 0.000 0.994 99 E CA 1.615 58.033 56.400 0.029 0.000 0.801 99 E CB -0.163 29.550 29.700 0.022 0.000 0.743 99 E HN 0.481 nan 8.360 nan 0.000 0.453 100 E N -0.609 119.620 120.200 0.049 0.000 2.152 100 E HA -0.130 4.220 4.350 -0.002 0.000 0.192 100 E C 1.663 178.315 176.600 0.087 0.000 0.983 100 E CA 0.765 57.197 56.400 0.054 0.000 0.818 100 E CB 0.132 29.849 29.700 0.029 0.000 0.758 100 E HN 0.220 nan 8.360 nan 0.000 0.467 101 M N -0.140 119.529 119.600 0.115 0.000 2.516 101 M HA 0.120 4.599 4.480 -0.002 0.000 0.259 101 M C 2.137 178.548 176.300 0.185 0.000 1.146 101 M CA 0.330 55.724 55.300 0.157 0.000 1.122 101 M CB -0.255 32.453 32.600 0.179 0.000 1.341 101 M HN 0.112 nan 8.290 nan 0.000 0.478 102 I N 0.992 121.654 120.570 0.153 0.000 2.335 102 I HA -0.306 3.863 4.170 -0.002 0.000 0.251 102 I C 1.105 177.362 176.117 0.234 0.000 1.129 102 I CA 1.506 62.898 61.300 0.154 0.000 1.402 102 I CB 0.023 38.026 38.000 0.004 0.000 1.069 102 I HN 0.167 nan 8.210 nan 0.000 0.424 103 D N 0.649 121.152 120.400 0.172 0.000 2.363 103 D HA -0.070 4.569 4.640 -0.002 0.000 0.220 103 D C 1.699 178.083 176.300 0.140 0.000 0.994 103 D CA 0.627 54.717 54.000 0.149 0.000 0.890 103 D CB 0.175 41.033 40.800 0.096 0.000 0.906 103 D HN 0.426 nan 8.370 nan 0.000 0.530 104 K N 0.031 120.539 120.400 0.180 0.000 2.399 104 K HA 0.109 4.428 4.320 -0.002 0.000 0.196 104 K C 1.001 177.724 176.600 0.206 0.000 1.117 104 K CA 0.060 56.457 56.287 0.183 0.000 0.965 104 K CB 0.416 33.068 32.500 0.253 0.000 0.983 104 K HN 0.066 nan 8.250 nan 0.000 0.531 105 V N 1.441 121.505 119.914 0.250 0.000 2.843 105 V HA 0.062 4.182 4.120 -0.002 0.000 0.305 105 V C 0.751 177.003 176.094 0.262 0.000 1.065 105 V CA -0.022 62.433 62.300 0.259 0.000 1.116 105 V CB 0.673 32.660 31.823 0.273 0.000 0.968 105 V HN 0.034 nan 8.190 nan 0.000 0.487 106 D N 1.278 121.799 120.400 0.202 0.000 2.224 106 D HA 0.060 4.699 4.640 -0.002 0.000 0.205 106 D C 0.279 176.732 176.300 0.254 0.000 0.965 106 D CA 1.527 55.623 54.000 0.160 0.000 0.852 106 D CB 0.144 41.002 40.800 0.098 0.000 0.947 106 D HN 0.855 nan 8.370 nan 0.000 0.494 107 D N -0.826 119.761 120.400 0.312 0.000 2.836 107 D HA 0.275 4.914 4.640 -0.002 0.000 0.215 107 D C -1.293 175.089 176.300 0.136 0.000 1.255 107 D CA -0.373 53.768 54.000 0.234 0.000 0.822 107 D CB 1.484 42.415 40.800 0.217 0.000 1.656 107 D HN -0.241 nan 8.370 nan 0.000 0.511 108 M N 2.639 122.210 119.600 -0.049 0.000 2.326 108 M HA 0.351 4.830 4.480 -0.002 0.000 0.306 108 M C -1.313 174.891 176.300 -0.161 0.000 1.054 108 M CA -0.766 54.438 55.300 -0.160 0.000 0.922 108 M CB 2.407 34.694 32.600 -0.522 0.000 1.632 108 M HN 0.290 nan 8.290 nan 0.000 0.436 109 Y N 3.829 124.188 120.300 0.098 0.000 2.478 109 Y HA 0.541 5.090 4.550 -0.001 0.000 0.329 109 Y C -0.399 175.521 175.900 0.034 0.000 0.967 109 Y CA -0.402 57.778 58.100 0.132 0.000 1.255 109 Y CB 0.726 39.296 38.460 0.183 0.000 1.103 109 Y HN 0.499 nan 8.280 nan 0.000 0.497 110 I N 3.081 123.692 120.570 0.067 0.000 2.362 110 I HA 0.289 4.458 4.170 -0.002 0.000 0.289 110 I C -0.272 175.787 176.117 -0.096 0.000 0.994 110 I CA -0.627 60.591 61.300 -0.137 0.000 1.158 110 I CB 1.747 39.551 38.000 -0.326 0.000 1.315 110 I HN 0.428 nan 8.210 nan 0.000 0.451 111 T N 5.804 120.266 114.554 -0.152 0.000 2.727 111 T HA 0.264 4.613 4.350 -0.002 0.000 0.298 111 T C 0.099 174.522 174.700 -0.463 0.000 0.942 111 T CA -0.406 61.520 62.100 -0.290 0.000 0.997 111 T CB 0.811 69.534 68.868 -0.242 0.000 0.917 111 T HN 0.188 nan 8.240 nan 0.000 0.487 112 V N 5.863 125.507 119.914 -0.451 0.000 2.408 112 V HA 0.208 4.327 4.120 -0.002 0.000 0.267 112 V C 0.405 176.256 176.094 -0.404 0.000 1.047 112 V CA -0.753 61.271 62.300 -0.460 0.000 0.937 112 V CB 0.241 31.898 31.823 -0.276 0.000 0.999 112 V HN 0.718 nan 8.190 nan 0.000 0.472 113 I N 5.223 125.499 120.570 -0.490 0.000 2.322 113 I HA 0.219 4.388 4.170 -0.002 0.000 0.292 113 I C 1.012 176.974 176.117 -0.258 0.000 1.060 113 I CA -0.151 60.844 61.300 -0.508 0.000 1.309 113 I CB 0.862 38.235 38.000 -1.045 0.000 1.415 113 I HN 0.622 nan 8.210 nan 0.000 0.492 114 E N 5.812 125.915 120.200 -0.163 0.000 2.975 114 E HA 0.256 4.605 4.350 -0.002 0.000 0.301 114 E C 0.680 177.261 176.600 -0.032 0.000 1.554 114 E CA -0.092 56.258 56.400 -0.084 0.000 1.716 114 E CB 0.139 29.789 29.700 -0.084 0.000 1.365 114 E HN 0.776 nan 8.360 nan 0.000 0.469 115 G N 0.443 109.257 108.800 0.023 0.000 2.733 115 G HA2 0.539 4.498 3.960 -0.002 0.000 0.288 115 G HA3 0.539 4.498 3.960 -0.002 0.000 0.288 115 G C -0.922 174.045 174.900 0.112 0.000 1.373 115 G CA -0.813 44.320 45.100 0.055 0.000 0.895 115 G HN -0.018 nan 8.290 nan 0.000 0.479 116 K N 0.646 121.028 120.400 -0.029 0.000 2.507 116 K HA 0.424 4.743 4.320 -0.002 0.000 0.253 116 K C -1.506 175.051 176.600 -0.071 0.000 0.969 116 K CA -0.247 56.065 56.287 0.042 0.000 0.908 116 K CB 1.724 34.227 32.500 0.005 0.000 1.127 116 K HN 0.322 nan 8.250 nan 0.000 0.437 117 F N 0.983 120.960 119.950 0.045 0.000 2.470 117 F HA 0.409 4.935 4.527 -0.002 0.000 0.329 117 F C 0.783 176.556 175.800 -0.046 0.000 1.072 117 F CA -1.115 56.898 58.000 0.021 0.000 0.989 117 F CB 1.352 40.430 39.000 0.129 0.000 1.193 117 F HN 0.339 nan 8.300 nan 0.000 0.481 118 R N 1.115 121.613 120.500 -0.005 0.000 2.489 118 R HA 0.538 4.877 4.340 -0.002 0.000 0.287 118 R C -0.424 175.761 176.300 -0.192 0.000 1.053 118 R CA 0.223 56.225 56.100 -0.163 0.000 1.036 118 R CB 0.153 30.193 30.300 -0.433 0.000 0.966 118 R HN 0.809 nan 8.270 nan 0.000 0.432 119 G N 1.987 110.811 108.800 0.041 0.000 2.672 119 G HA2 0.271 4.230 3.960 -0.002 0.000 0.292 119 G HA3 0.271 4.230 3.960 -0.002 0.000 0.292 119 G C -1.001 174.133 174.900 0.390 0.000 1.375 119 G CA -0.456 44.752 45.100 0.180 0.000 0.890 119 G HN 0.730 nan 8.290 nan 0.000 0.476 120 D N -1.868 118.753 120.400 0.368 0.000 2.479 120 D HA 0.134 4.773 4.640 -0.002 0.000 0.216 120 D C 0.959 177.446 176.300 0.312 0.000 1.110 120 D CA 0.516 54.712 54.000 0.327 0.000 0.841 120 D CB 0.552 41.459 40.800 0.179 0.000 1.040 120 D HN 0.537 nan 8.370 nan 0.000 0.505 121 T N -1.860 112.799 114.554 0.176 0.000 2.848 121 T HA 0.666 5.015 4.350 -0.002 0.000 0.285 121 T C -0.866 173.883 174.700 0.083 0.000 0.995 121 T CA -0.794 61.424 62.100 0.196 0.000 0.970 121 T CB 1.143 70.071 68.868 0.100 0.000 0.976 121 T HN -0.056 nan 8.240 nan 0.000 0.441 122 F N 1.693 121.731 119.950 0.146 0.000 2.546 122 F HA 0.625 5.151 4.527 -0.002 0.000 0.320 122 F C -0.088 175.841 175.800 0.215 0.000 1.076 122 F CA -1.514 56.587 58.000 0.169 0.000 0.928 122 F CB 1.789 40.855 39.000 0.111 0.000 1.189 122 F HN 0.675 nan 8.300 nan 0.000 0.465 123 F N 4.575 124.650 119.950 0.208 0.000 2.429 123 F HA 0.424 4.949 4.527 -0.002 0.000 0.348 123 F C -2.143 173.727 175.800 0.118 0.000 1.109 123 F CA -2.259 55.812 58.000 0.119 0.000 1.232 123 F CB 0.554 39.516 39.000 -0.062 0.000 1.157 123 F HN 0.201 nan 8.300 nan 0.000 0.564 124 P HA 0.118 nan 4.420 nan 0.000 0.268 124 P C -2.605 174.693 177.300 -0.003 0.000 1.208 124 P CA -0.689 62.281 63.100 -0.217 0.000 0.777 124 P CB -0.076 31.428 31.700 -0.328 0.000 0.875 125 P HA 0.131 nan 4.420 nan 0.000 0.269 125 P C -1.202 176.190 177.300 0.152 0.000 1.215 125 P CA 0.396 63.521 63.100 0.040 0.000 0.780 125 P CB 0.062 31.761 31.700 -0.002 0.000 0.898 126 Y N -2.476 117.831 120.300 0.012 0.000 2.521 126 Y HA 0.611 5.160 4.550 -0.002 0.000 0.328 126 Y C -1.286 174.603 175.900 -0.019 0.000 1.151 126 Y CA -1.018 57.108 58.100 0.042 0.000 1.054 126 Y CB 0.266 38.733 38.460 0.011 0.000 1.338 126 Y HN 0.210 nan 8.280 nan 0.000 0.453 127 T N 2.343 117.010 114.554 0.189 0.000 2.895 127 T HA 0.349 4.698 4.350 -0.002 0.000 0.283 127 T C 0.240 175.066 174.700 0.211 0.000 1.014 127 T CA -0.579 61.574 62.100 0.089 0.000 1.037 127 T CB 1.014 69.956 68.868 0.124 0.000 1.006 127 T HN 0.611 nan 8.240 nan 0.000 0.468 128 F N 0.337 120.464 119.950 0.294 0.000 2.451 128 F HA 0.011 4.537 4.527 -0.002 0.000 0.299 128 F C 2.303 178.223 175.800 0.199 0.000 1.101 128 F CA 0.551 58.727 58.000 0.293 0.000 1.436 128 F CB -0.735 38.378 39.000 0.188 0.000 1.074 128 F HN 0.692 nan 8.300 nan 0.000 0.553 129 E N 0.262 120.627 120.200 0.276 0.000 2.147 129 E HA -0.249 4.100 4.350 -0.002 0.000 0.199 129 E C 1.082 177.728 176.600 0.077 0.000 1.005 129 E CA 1.757 58.247 56.400 0.149 0.000 0.810 129 E CB -0.126 29.634 29.700 0.100 0.000 0.736 129 E HN 0.409 nan 8.360 nan 0.000 0.460 130 D N -2.145 118.283 120.400 0.047 0.000 2.379 130 D HA 0.060 4.699 4.640 -0.002 0.000 0.208 130 D C -0.602 175.411 176.300 -0.478 0.000 1.065 130 D CA 0.255 54.106 54.000 -0.249 0.000 0.848 130 D CB 0.139 40.684 40.800 -0.424 0.000 0.949 130 D HN 0.135 nan 8.370 nan 0.000 0.509 131 W N 1.370 122.721 121.300 0.085 0.000 2.839 131 W HA 0.337 4.997 4.660 -0.000 0.000 0.334 131 W C -0.199 176.405 176.519 0.142 0.000 1.064 131 W CA -1.116 56.275 57.345 0.077 0.000 1.236 131 W CB 1.373 30.856 29.460 0.038 0.000 1.405 131 W HN -0.289 nan 8.180 nan 0.000 0.478 132 E N 1.208 121.582 120.200 0.290 0.000 2.179 132 E HA 0.551 4.900 4.350 -0.002 0.000 0.275 132 E C -1.137 175.562 176.600 0.165 0.000 0.945 132 E CA -0.799 55.718 56.400 0.196 0.000 0.792 132 E CB 1.578 31.330 29.700 0.087 0.000 1.125 132 E HN 0.244 nan 8.360 nan 0.000 0.397 133 V N 4.622 124.623 119.914 0.145 0.000 2.377 133 V HA 0.099 4.218 4.120 -0.002 0.000 0.254 133 V C 1.281 177.392 176.094 0.028 0.000 1.060 133 V CA 0.633 62.991 62.300 0.096 0.000 1.068 133 V CB -0.491 31.367 31.823 0.059 0.000 1.113 133 V HN 0.923 nan 8.190 nan 0.000 0.484 134 A N 4.404 127.201 122.820 -0.038 0.000 1.930 134 A HA 0.111 4.430 4.320 -0.002 0.000 0.217 134 A C 1.160 178.770 177.584 0.043 0.000 1.175 134 A CA 1.377 53.376 52.037 -0.064 0.000 0.627 134 A CB -0.034 18.781 19.000 -0.307 0.000 0.815 134 A HN 1.060 nan 8.150 nan 0.000 0.443 135 S N -2.885 112.867 115.700 0.087 0.000 2.567 135 S HA 0.559 5.028 4.470 -0.002 0.000 0.270 135 S C -0.797 173.875 174.600 0.120 0.000 1.152 135 S CA 0.159 58.430 58.200 0.118 0.000 0.835 135 S CB 1.159 64.462 63.200 0.172 0.000 1.115 135 S HN 1.005 nan 8.310 nan 0.000 0.459 136 S N 0.896 116.652 115.700 0.093 0.000 2.706 136 S HA 0.600 5.069 4.470 -0.002 0.000 0.270 136 S C -1.722 172.916 174.600 0.063 0.000 1.163 136 S CA -0.457 57.786 58.200 0.072 0.000 1.042 136 S CB 0.726 63.940 63.200 0.023 0.000 1.079 136 S HN 1.089 nan 8.310 nan 0.000 0.474 137 V N 4.980 124.953 119.914 0.097 0.000 2.483 137 V HA 0.454 4.573 4.120 -0.002 0.000 0.297 137 V C -0.031 176.086 176.094 0.040 0.000 1.027 137 V CA -0.784 61.574 62.300 0.097 0.000 0.855 137 V CB 1.720 33.645 31.823 0.170 0.000 0.995 137 V HN 0.879 nan 8.190 nan 0.000 0.424 138 E N 2.833 123.003 120.200 -0.049 0.000 2.376 138 E HA 0.329 4.678 4.350 -0.002 0.000 0.266 138 E C 0.644 177.117 176.600 -0.212 0.000 1.009 138 E CA 0.024 56.317 56.400 -0.177 0.000 0.902 138 E CB 1.233 30.843 29.700 -0.149 0.000 0.972 138 E HN 0.854 nan 8.360 nan 0.000 0.439 139 G N 3.026 111.492 108.800 -0.558 0.000 2.569 139 G HA2 0.066 4.025 3.960 -0.002 0.000 0.249 139 G HA3 0.066 4.025 3.960 -0.002 0.000 0.249 139 G C -0.180 174.490 174.900 -0.384 0.000 1.216 139 G CA -0.553 44.179 45.100 -0.612 0.000 0.845 139 G HN 0.287 nan 8.290 nan 0.000 0.568 140 K N 1.018 121.377 120.400 -0.069 0.000 2.227 140 K HA 0.236 4.555 4.320 -0.002 0.000 0.280 140 K C 0.117 176.749 176.600 0.054 0.000 1.041 140 K CA -0.244 56.037 56.287 -0.011 0.000 0.905 140 K CB 1.803 34.323 32.500 0.034 0.000 1.068 140 K HN 0.293 nan 8.250 nan 0.000 0.470 141 L N 3.709 124.943 121.223 0.019 0.000 2.380 141 L HA 0.106 4.445 4.340 -0.002 0.000 0.273 141 L C 0.596 177.492 176.870 0.044 0.000 1.138 141 L CA 0.145 55.014 54.840 0.049 0.000 0.832 141 L CB 0.420 42.490 42.059 0.019 0.000 1.124 141 L HN 0.768 nan 8.230 nan 0.000 0.454 142 D N 0.095 120.528 120.400 0.054 0.000 3.236 142 D HA 0.170 4.809 4.640 -0.002 0.000 0.325 142 D C 0.410 176.737 176.300 0.045 0.000 1.352 142 D CA -0.576 53.450 54.000 0.043 0.000 0.979 142 D CB 0.482 41.308 40.800 0.044 0.000 1.410 142 D HN 0.248 nan 8.370 nan 0.000 0.588 143 E N 0.090 120.314 120.200 0.041 0.000 2.023 143 E HA -0.112 4.237 4.350 -0.002 0.000 0.196 143 E C 1.675 178.309 176.600 0.056 0.000 1.003 143 E CA 1.655 58.081 56.400 0.043 0.000 0.809 143 E CB -0.137 29.585 29.700 0.038 0.000 0.755 143 E HN 0.338 nan 8.360 nan 0.000 0.449 144 K N 0.404 120.840 120.400 0.060 0.000 2.062 144 K HA 0.055 4.374 4.320 -0.002 0.000 0.205 144 K C 0.178 176.822 176.600 0.073 0.000 1.051 144 K CA 0.545 56.878 56.287 0.077 0.000 0.941 144 K CB -0.117 32.420 32.500 0.063 0.000 0.719 144 K HN 0.135 nan 8.250 nan 0.000 0.440 145 N N 2.013 120.745 118.700 0.054 0.000 2.589 145 N HA 0.052 4.791 4.740 -0.002 0.000 0.232 145 N C 0.145 175.695 175.510 0.067 0.000 1.015 145 N CA 0.115 53.188 53.050 0.037 0.000 0.931 145 N CB 1.405 39.915 38.487 0.039 0.000 1.150 145 N HN 0.171 nan 8.380 nan 0.000 0.512 146 T N -1.823 112.770 114.554 0.066 0.000 3.085 146 T HA 0.308 4.657 4.350 -0.002 0.000 0.264 146 T C 0.564 175.303 174.700 0.065 0.000 1.019 146 T CA -0.093 62.047 62.100 0.067 0.000 0.910 146 T CB -0.130 68.778 68.868 0.067 0.000 1.059 146 T HN 0.256 nan 8.240 nan 0.000 0.542 147 I N 2.014 122.625 120.570 0.068 0.000 2.404 147 I HA 0.485 4.654 4.170 -0.002 0.000 0.293 147 I C -2.758 173.416 176.117 0.095 0.000 0.992 147 I CA -3.136 58.200 61.300 0.059 0.000 1.149 147 I CB 1.632 39.663 38.000 0.052 0.000 1.315 147 I HN -0.187 nan 8.210 nan 0.000 0.446 148 P HA 0.134 nan 4.420 nan 0.000 0.271 148 P C -1.165 176.107 177.300 -0.047 0.000 1.216 148 P CA 0.366 63.448 63.100 -0.031 0.000 0.771 148 P CB 0.352 32.006 31.700 -0.077 0.000 0.864 149 H N -0.585 118.317 119.070 -0.279 0.000 2.930 149 H HA 0.606 5.161 4.556 -0.002 0.000 0.371 149 H C -1.339 173.704 175.328 -0.475 0.000 1.169 149 H CA -0.900 54.894 56.048 -0.422 0.000 1.157 149 H CB 0.901 30.343 29.762 -0.534 0.000 1.789 149 H HN 0.138 nan 8.280 nan 0.000 0.547 150 T N 2.784 117.058 114.554 -0.468 0.000 2.841 150 T HA 0.334 4.683 4.350 -0.002 0.000 0.285 150 T C -0.564 173.861 174.700 -0.457 0.000 0.991 150 T CA -0.558 61.281 62.100 -0.434 0.000 0.966 150 T CB 0.512 69.242 68.868 -0.230 0.000 0.962 150 T HN 0.303 nan 8.240 nan 0.000 0.438 151 F N 3.354 123.223 119.950 -0.136 0.000 2.444 151 F HA 0.430 4.956 4.527 -0.002 0.000 0.360 151 F C 0.321 176.106 175.800 -0.025 0.000 1.106 151 F CA -0.946 56.976 58.000 -0.129 0.000 1.170 151 F CB 0.118 39.008 39.000 -0.182 0.000 1.113 151 F HN 0.209 nan 8.300 nan 0.000 0.521 152 L N 3.883 125.204 121.223 0.164 0.000 2.334 152 L HA 0.441 4.780 4.340 -0.002 0.000 0.276 152 L C -0.328 176.665 176.870 0.205 0.000 1.014 152 L CA -0.719 54.212 54.840 0.152 0.000 0.815 152 L CB 1.899 44.020 42.059 0.103 0.000 1.268 152 L HN 0.611 nan 8.230 nan 0.000 0.428 153 H N 3.976 123.073 119.070 0.046 0.000 2.762 153 H HA 0.422 4.977 4.556 -0.001 0.000 0.310 153 H C -1.528 173.754 175.328 -0.077 0.000 1.004 153 H CA -0.966 55.015 56.048 -0.112 0.000 1.267 153 H CB 1.291 31.010 29.762 -0.072 0.000 1.437 153 H HN 0.295 nan 8.280 nan 0.000 0.498 154 L N 6.527 127.691 121.223 -0.098 0.000 2.317 154 L HA 0.430 4.769 4.340 -0.002 0.000 0.281 154 L C -0.317 176.562 176.870 0.015 0.000 1.024 154 L CA -0.517 54.299 54.840 -0.039 0.000 0.810 154 L CB 1.494 43.486 42.059 -0.112 0.000 1.240 154 L HN 0.623 nan 8.230 nan 0.000 0.427 155 I N 2.930 123.586 120.570 0.143 0.000 2.466 155 I HA 0.401 4.570 4.170 -0.002 0.000 0.289 155 I C 0.250 176.499 176.117 0.219 0.000 1.026 155 I CA -0.901 60.488 61.300 0.149 0.000 1.078 155 I CB 1.846 39.798 38.000 -0.080 0.000 1.249 155 I HN 0.521 nan 8.210 nan 0.000 0.429 156 R N 5.495 126.047 120.500 0.087 0.000 2.538 156 R HA 0.067 4.406 4.340 -0.002 0.000 0.282 156 R C -0.063 176.089 176.300 -0.247 0.000 1.009 156 R CA 0.319 56.151 56.100 -0.446 0.000 1.063 156 R CB 0.572 30.551 30.300 -0.536 0.000 0.945 156 R HN 0.548 nan 8.270 nan 0.000 0.414 157 K N 0.000 120.232 120.400 -0.280 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 157 K CA 0.000 56.196 56.287 -0.152 0.000 0.838 157 K CB 0.000 32.435 32.500 -0.109 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543