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 3fy9_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLYEE 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 0.000 174.645 174.700 -0.091 0.000 1.109 1 T CA 0.000 61.934 62.100 -0.276 0.000 1.349 1 T CB 0.000 68.529 68.868 -0.566 0.000 0.612 2 L N 1.644 122.866 121.223 -0.000 0.000 2.343 2 L HA 0.803 5.142 4.340 -0.001 0.000 0.278 2 L C -1.034 175.906 176.870 0.116 0.000 0.996 2 L CA 0.085 54.967 54.840 0.070 0.000 0.831 2 L CB 1.508 43.637 42.059 0.117 0.000 1.232 2 L HN 0.819 nan 8.230 nan 0.000 0.413 3 S N 5.202 120.967 115.700 0.109 0.000 2.526 3 S HA 0.621 5.090 4.470 -0.001 0.000 0.293 3 S C -0.290 174.471 174.600 0.269 0.000 1.092 3 S CA -0.561 57.765 58.200 0.211 0.000 0.980 3 S CB 1.621 65.004 63.200 0.304 0.000 1.048 3 S HN 0.536 nan 8.310 nan 0.000 0.483 4 I N 2.529 123.274 120.570 0.292 0.000 2.529 4 I HA 0.208 4.377 4.170 -0.001 0.000 0.284 4 I C -0.761 175.592 176.117 0.393 0.000 1.082 4 I CA -0.259 61.252 61.300 0.351 0.000 1.406 4 I CB 0.709 38.865 38.000 0.260 0.000 1.405 4 I HN 0.358 nan 8.210 nan 0.000 0.548 5 L N 8.439 129.925 121.223 0.439 0.000 2.343 5 L HA 0.694 5.033 4.340 -0.001 0.000 0.278 5 L C -1.026 175.966 176.870 0.203 0.000 0.996 5 L CA -0.323 54.715 54.840 0.329 0.000 0.831 5 L CB 1.525 43.784 42.059 0.333 0.000 1.232 5 L HN 0.373 nan 8.230 nan 0.000 0.413 6 V N 4.026 123.942 119.914 0.003 0.000 3.077 6 V HA 0.888 5.007 4.120 -0.001 0.000 0.299 6 V C -1.114 174.898 176.094 -0.136 0.000 1.276 6 V CA -0.096 62.109 62.300 -0.158 0.000 0.993 6 V CB 2.290 33.693 31.823 -0.701 0.000 1.076 6 V HN 0.964 nan 8.190 nan 0.000 0.434 7 A N 4.042 126.846 122.820 -0.027 0.000 2.303 7 A HA 0.933 5.252 4.320 -0.001 0.000 0.320 7 A C -0.913 176.706 177.584 0.058 0.000 1.192 7 A CA -0.180 51.835 52.037 -0.036 0.000 0.821 7 A CB 0.646 19.703 19.000 0.096 0.000 1.188 7 A HN 1.664 nan 8.150 nan 0.000 0.492 8 H N 0.332 119.327 119.070 -0.125 0.000 2.895 8 H HA 0.723 5.278 4.556 -0.002 0.000 0.373 8 H C -0.686 174.571 175.328 -0.119 0.000 1.174 8 H CA -0.747 55.288 56.048 -0.022 0.000 1.144 8 H CB 1.125 30.858 29.762 -0.049 0.000 1.793 8 H HN 0.528 nan 8.280 nan 0.000 0.551 9 D N 1.429 122.008 120.400 0.298 0.000 2.507 9 D HA 0.045 4.684 4.640 -0.001 0.000 0.280 9 D C 0.991 177.480 176.300 0.314 0.000 1.219 9 D CA -0.759 53.348 54.000 0.178 0.000 1.085 9 D CB 0.486 41.450 40.800 0.274 0.000 1.134 9 D HN 0.586 nan 8.370 nan 0.000 0.583 10 L N -1.405 119.944 121.223 0.210 0.000 2.456 10 L HA -0.043 4.296 4.340 -0.001 0.000 0.224 10 L C 1.456 178.423 176.870 0.161 0.000 1.148 10 L CA 0.946 55.889 54.840 0.171 0.000 0.825 10 L CB -0.374 41.752 42.059 0.111 0.000 0.937 10 L HN 0.324 nan 8.230 nan 0.000 0.450 11 Q N -0.781 119.130 119.800 0.184 0.000 2.110 11 Q HA 0.245 4.584 4.340 -0.001 0.000 0.232 11 Q C -0.044 176.106 176.000 0.250 0.000 0.810 11 Q CA -0.239 55.683 55.803 0.199 0.000 1.083 11 Q CB 0.900 29.781 28.738 0.239 0.000 1.193 11 Q HN 0.140 nan 8.270 nan 0.000 0.471 12 R N -0.711 119.845 120.500 0.093 0.000 3.878 12 R HA -0.138 4.201 4.340 -0.001 0.000 0.330 12 R C -0.541 175.782 176.300 0.039 0.000 1.186 12 R CA 0.246 56.313 56.100 -0.055 0.000 0.885 12 R CB -2.059 28.266 30.300 0.042 0.000 1.377 12 R HN 0.059 nan 8.270 nan 0.000 0.523 13 V N 1.950 121.802 119.914 -0.103 0.000 2.585 13 V HA -0.012 4.107 4.120 -0.001 0.000 0.296 13 V C 1.788 177.906 176.094 0.041 0.000 1.035 13 V CA 1.235 63.309 62.300 -0.376 0.000 1.084 13 V CB 0.896 32.594 31.823 -0.208 0.000 0.953 13 V HN 0.371 nan 8.190 nan 0.000 0.483 14 I N 1.759 122.308 120.570 -0.035 0.000 4.323 14 I HA 0.634 4.804 4.170 -0.001 0.000 0.328 14 I C 0.777 176.795 176.117 -0.166 0.000 1.310 14 I CA 0.261 61.607 61.300 0.077 0.000 1.186 14 I CB 0.758 38.875 38.000 0.195 0.000 1.130 14 I HN 0.597 nan 8.210 nan 0.000 0.411 15 G N 1.087 109.782 108.800 -0.175 0.000 2.746 15 G HA2 0.568 4.528 3.960 -0.001 0.000 0.297 15 G HA3 0.568 4.528 3.960 -0.001 0.000 0.297 15 G C -2.092 172.800 174.900 -0.012 0.000 1.426 15 G CA -0.392 44.628 45.100 -0.135 0.000 0.989 15 G HN 0.117 nan 8.290 nan 0.000 0.520 16 F N 1.179 121.014 119.950 -0.192 0.000 2.562 16 F HA 0.494 5.020 4.527 -0.002 0.000 0.319 16 F C 0.639 176.388 175.800 -0.085 0.000 1.154 16 F CA -0.457 57.480 58.000 -0.105 0.000 0.931 16 F CB 1.791 40.742 39.000 -0.081 0.000 1.198 16 F HN 0.734 nan 8.300 nan 0.000 0.444 17 E N 4.202 124.028 120.200 -0.623 0.000 2.360 17 E HA -0.334 4.015 4.350 -0.001 0.000 0.238 17 E C -0.202 176.246 176.600 -0.254 0.000 1.186 17 E CA 0.890 56.977 56.400 -0.521 0.000 0.719 17 E CB -0.941 28.330 29.700 -0.715 0.000 1.236 17 E HN 0.771 nan 8.360 nan 0.000 0.386 18 N N -0.416 118.179 118.700 -0.174 0.000 2.818 18 N HA -0.171 4.568 4.740 -0.001 0.000 0.250 18 N C -0.690 174.748 175.510 -0.120 0.000 1.108 18 N CA 1.763 54.742 53.050 -0.118 0.000 0.745 18 N CB -0.781 37.647 38.487 -0.100 0.000 1.104 18 N HN 0.572 nan 8.380 nan 0.000 0.557 19 Q N -0.593 119.123 119.800 -0.139 0.000 2.553 19 Q HA 0.518 4.857 4.340 -0.001 0.000 0.293 19 Q C -0.072 175.776 176.000 -0.254 0.000 1.038 19 Q CA -0.933 54.775 55.803 -0.158 0.000 0.777 19 Q CB 1.660 30.324 28.738 -0.124 0.000 1.487 19 Q HN 0.120 nan 8.270 nan 0.000 0.426 20 L N 2.139 123.153 121.223 -0.348 0.000 2.490 20 L HA 0.055 4.394 4.340 -0.001 0.000 0.274 20 L C -1.578 174.859 176.870 -0.722 0.000 1.201 20 L CA -1.025 53.391 54.840 -0.706 0.000 0.869 20 L CB 0.089 41.735 42.059 -0.688 0.000 1.123 20 L HN 0.447 nan 8.230 nan 0.000 0.484 21 P HA -0.042 nan 4.420 nan 0.000 0.233 21 P C -1.094 175.985 177.300 -0.369 0.000 1.167 21 P CA 0.552 63.300 63.100 -0.587 0.000 0.770 21 P CB 0.134 31.491 31.700 -0.572 0.000 0.837 22 W N -2.122 119.027 121.300 -0.251 0.000 2.844 22 W HA 0.552 5.212 4.660 -0.002 0.000 0.340 22 W C -0.595 175.927 176.519 0.005 0.000 1.093 22 W CA -1.365 55.889 57.345 -0.153 0.000 1.212 22 W CB -0.222 29.008 29.460 -0.383 0.000 1.422 22 W HN -0.192 nan 8.180 nan 0.000 0.515 23 H N 2.999 122.182 119.070 0.188 0.000 2.934 23 H HA 0.447 5.002 4.556 -0.001 0.000 0.273 23 H C -1.215 174.200 175.328 0.143 0.000 1.121 23 H CA -0.564 55.564 56.048 0.135 0.000 1.451 23 H CB 0.581 30.397 29.762 0.091 0.000 1.469 23 H HN 0.515 nan 8.280 nan 0.000 0.476 24 L N 8.948 130.129 121.223 -0.070 0.000 2.492 24 L HA 0.313 4.652 4.340 -0.001 0.000 0.259 24 L C -2.168 174.585 176.870 -0.194 0.000 1.229 24 L CA -1.434 53.287 54.840 -0.198 0.000 0.903 24 L CB 1.719 43.646 42.059 -0.219 0.000 1.114 24 L HN 0.477 nan 8.230 nan 0.000 0.494 25 P HA -0.089 nan 4.420 nan 0.000 0.216 25 P C 0.979 178.250 177.300 -0.049 0.000 1.150 25 P CA 1.164 64.181 63.100 -0.138 0.000 0.843 25 P CB 0.301 31.915 31.700 -0.143 0.000 0.787 26 N N -0.601 118.062 118.700 -0.061 0.000 2.205 26 N HA -0.176 4.563 4.740 -0.001 0.000 0.186 26 N C 1.470 177.067 175.510 0.145 0.000 1.015 26 N CA 1.444 54.520 53.050 0.043 0.000 0.862 26 N CB -0.915 37.611 38.487 0.064 0.000 0.986 26 N HN 0.204 nan 8.380 nan 0.000 0.429 27 D N -0.312 120.129 120.400 0.068 0.000 2.213 27 D HA 0.062 4.701 4.640 -0.001 0.000 0.205 27 D C 1.903 178.306 176.300 0.173 0.000 0.961 27 D CA 0.386 54.512 54.000 0.210 0.000 0.853 27 D CB 0.123 40.972 40.800 0.081 0.000 0.967 27 D HN 0.158 nan 8.370 nan 0.000 0.496 28 L N 0.115 121.395 121.223 0.096 0.000 2.109 28 L HA -0.046 4.293 4.340 -0.001 0.000 0.207 28 L C 2.510 179.411 176.870 0.053 0.000 1.086 28 L CA 0.829 55.716 54.840 0.078 0.000 0.760 28 L CB -0.439 41.657 42.059 0.062 0.000 0.910 28 L HN 0.026 nan 8.230 nan 0.000 0.437 29 K N -0.293 120.139 120.400 0.052 0.000 2.063 29 K HA -0.270 4.049 4.320 -0.001 0.000 0.208 29 K C 2.254 178.861 176.600 0.011 0.000 1.048 29 K CA 1.472 57.777 56.287 0.030 0.000 0.928 29 K CB -0.269 32.256 32.500 0.042 0.000 0.713 29 K HN 0.369 nan 8.250 nan 0.000 0.442 30 H N -0.012 119.005 119.070 -0.089 0.000 2.353 30 H HA -0.140 4.415 4.556 -0.002 0.000 0.298 30 H C 1.958 177.146 175.328 -0.233 0.000 1.103 30 H CA 1.788 57.690 56.048 -0.244 0.000 1.293 30 H CB 0.165 29.692 29.762 -0.392 0.000 1.372 30 H HN 0.085 nan 8.280 nan 0.000 0.501 31 V N 1.060 120.885 119.914 -0.149 0.000 2.295 31 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 31 V C 2.660 178.609 176.094 -0.241 0.000 1.049 31 V CA 2.145 64.330 62.300 -0.192 0.000 1.024 31 V CB -0.517 31.325 31.823 0.031 0.000 0.648 31 V HN 0.355 nan 8.190 nan 0.000 0.447 32 K N 0.218 120.532 120.400 -0.143 0.000 2.001 32 K HA -0.314 4.005 4.320 -0.001 0.000 0.214 32 K C 2.245 178.733 176.600 -0.188 0.000 1.050 32 K CA 2.417 58.622 56.287 -0.136 0.000 0.934 32 K CB -0.258 32.198 32.500 -0.073 0.000 0.718 32 K HN 0.332 nan 8.250 nan 0.000 0.443 33 K N 0.849 121.136 120.400 -0.189 0.000 2.020 33 K HA -0.156 4.163 4.320 -0.001 0.000 0.212 33 K C 2.008 178.446 176.600 -0.271 0.000 1.050 33 K CA 1.647 57.821 56.287 -0.190 0.000 0.929 33 K CB -0.353 32.047 32.500 -0.168 0.000 0.714 33 K HN 0.185 nan 8.250 nan 0.000 0.443 34 L N 0.311 121.251 121.223 -0.471 0.000 2.083 34 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 34 L C 2.228 178.700 176.870 -0.664 0.000 1.083 34 L CA 1.776 56.220 54.840 -0.660 0.000 0.752 34 L CB -0.276 41.165 42.059 -1.029 0.000 0.899 34 L HN 0.479 nan 8.230 nan 0.000 0.433 35 S N -3.725 111.610 115.700 -0.608 0.000 2.506 35 S HA 0.066 4.535 4.470 -0.001 0.000 0.219 35 S C 0.912 175.436 174.600 -0.127 0.000 1.031 35 S CA -0.361 57.495 58.200 -0.573 0.000 0.911 35 S CB -0.180 62.601 63.200 -0.698 0.000 0.812 35 S HN 0.164 nan 8.310 nan 0.000 0.497 36 T N 2.818 117.289 114.554 -0.138 0.000 2.933 36 T HA 0.416 4.765 4.350 -0.001 0.000 0.306 36 T C 1.324 175.911 174.700 -0.189 0.000 1.045 36 T CA 1.243 63.268 62.100 -0.124 0.000 1.143 36 T CB 0.091 68.891 68.868 -0.113 0.000 1.003 36 T HN 1.089 nan 8.240 nan 0.000 0.540 37 G N 2.189 110.852 108.800 -0.230 0.000 2.143 37 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.249 37 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.249 37 G C 0.139 174.717 174.900 -0.538 0.000 0.981 37 G CA 0.223 45.103 45.100 -0.367 0.000 0.665 37 G HN 0.823 nan 8.290 nan 0.000 0.528 38 H N -0.954 118.114 119.070 -0.002 0.000 3.471 38 H HA 0.683 5.238 4.556 -0.001 0.000 0.318 38 H C -0.338 175.005 175.328 0.024 0.000 1.676 38 H CA 0.240 56.320 56.048 0.053 0.000 1.293 38 H CB 0.891 30.752 29.762 0.163 0.000 1.738 38 H HN 0.114 nan 8.280 nan 0.000 0.690 39 T N 2.028 116.713 114.554 0.218 0.000 2.829 39 T HA 0.518 4.867 4.350 -0.001 0.000 0.280 39 T C -0.074 174.680 174.700 0.091 0.000 0.999 39 T CA -0.686 61.467 62.100 0.088 0.000 0.983 39 T CB 0.836 69.739 68.868 0.059 0.000 0.968 39 T HN 0.152 nan 8.240 nan 0.000 0.446 40 L N 2.673 123.877 121.223 -0.031 0.000 2.322 40 L HA 0.695 5.034 4.340 -0.001 0.000 0.281 40 L C -0.526 176.324 176.870 -0.033 0.000 1.014 40 L CA -1.152 53.644 54.840 -0.073 0.000 0.815 40 L CB 1.648 43.457 42.059 -0.417 0.000 1.247 40 L HN 0.287 nan 8.230 nan 0.000 0.421 41 V N 4.648 124.583 119.914 0.035 0.000 2.435 41 V HA 0.560 4.679 4.120 -0.001 0.000 0.290 41 V C 0.135 176.272 176.094 0.072 0.000 1.030 41 V CA -0.410 61.895 62.300 0.009 0.000 0.881 41 V CB 1.568 33.375 31.823 -0.027 0.000 0.983 41 V HN 0.828 nan 8.190 nan 0.000 0.445 42 M N 3.522 123.146 119.600 0.040 0.000 2.550 42 M HA 0.849 5.328 4.480 -0.001 0.000 0.292 42 M C 0.001 176.293 176.300 -0.014 0.000 1.221 42 M CA -0.555 54.790 55.300 0.075 0.000 0.873 42 M CB 2.173 34.917 32.600 0.240 0.000 1.727 42 M HN 0.584 nan 8.290 nan 0.000 0.459 43 G N 1.022 109.805 108.800 -0.028 0.000 2.539 43 G HA2 0.230 4.190 3.960 -0.001 0.000 0.258 43 G HA3 0.230 4.190 3.960 -0.001 0.000 0.258 43 G C 0.479 175.390 174.900 0.018 0.000 1.202 43 G CA -0.559 44.518 45.100 -0.038 0.000 0.851 43 G HN 0.946 nan 8.290 nan 0.000 0.556 44 R N 0.425 120.927 120.500 0.004 0.000 2.119 44 R HA -0.124 4.215 4.340 -0.001 0.000 0.246 44 R C 2.176 178.578 176.300 0.171 0.000 1.146 44 R CA 1.676 57.831 56.100 0.091 0.000 0.962 44 R CB -0.279 30.068 30.300 0.078 0.000 0.863 44 R HN 0.602 nan 8.270 nan 0.000 0.442 45 K N -0.733 119.722 120.400 0.092 0.000 2.025 45 K HA -0.063 4.256 4.320 -0.001 0.000 0.207 45 K C 2.125 178.762 176.600 0.062 0.000 1.049 45 K CA 1.783 58.111 56.287 0.067 0.000 0.933 45 K CB -0.361 32.155 32.500 0.027 0.000 0.714 45 K HN 0.199 nan 8.250 nan 0.000 0.438 46 T N 1.614 116.205 114.554 0.061 0.000 2.759 46 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 46 T C 1.520 176.294 174.700 0.122 0.000 1.042 46 T CA 1.280 63.412 62.100 0.054 0.000 1.140 46 T CB -0.356 68.532 68.868 0.032 0.000 0.864 46 T HN 0.256 nan 8.240 nan 0.000 0.455 47 F N 1.845 121.837 119.950 0.071 0.000 2.134 47 F HA -0.110 4.416 4.527 -0.001 0.000 0.299 47 F C 2.319 178.175 175.800 0.093 0.000 1.097 47 F CA 1.415 59.478 58.000 0.105 0.000 1.264 47 F CB -0.117 38.959 39.000 0.127 0.000 1.001 47 F HN 0.043 nan 8.300 nan 0.000 0.479 48 E N 0.376 120.517 120.200 -0.098 0.000 2.070 48 E HA -0.202 4.147 4.350 -0.001 0.000 0.197 48 E C 2.375 178.864 176.600 -0.184 0.000 1.004 48 E CA 1.711 57.998 56.400 -0.187 0.000 0.805 48 E CB -0.529 29.167 29.700 -0.007 0.000 0.744 48 E HN 0.367 nan 8.360 nan 0.000 0.451 49 S N 0.147 115.785 115.700 -0.104 0.000 2.380 49 S HA -0.246 4.223 4.470 -0.001 0.000 0.229 49 S C 2.066 176.596 174.600 -0.117 0.000 1.050 49 S CA 1.770 59.913 58.200 -0.096 0.000 1.100 49 S CB -0.604 62.556 63.200 -0.068 0.000 0.984 49 S HN 0.516 nan 8.310 nan 0.000 0.434 50 I N -1.672 118.831 120.570 -0.113 0.000 2.353 50 I HA 0.178 4.348 4.170 -0.001 0.000 0.248 50 I C 1.851 177.857 176.117 -0.184 0.000 1.119 50 I CA 1.285 62.538 61.300 -0.079 0.000 1.417 50 I CB -0.810 37.227 38.000 0.061 0.000 1.078 50 I HN 0.465 nan 8.210 nan 0.000 0.421 51 G N 1.727 110.276 108.800 -0.417 0.000 2.234 51 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.235 51 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.235 51 G C 0.294 174.938 174.900 -0.426 0.000 0.997 51 G CA 0.450 45.297 45.100 -0.421 0.000 0.623 51 G HN 0.812 nan 8.290 nan 0.000 0.514 52 K N -0.739 119.475 120.400 -0.310 0.000 2.670 52 K HA 0.530 4.849 4.320 -0.001 0.000 0.289 52 K C -3.449 173.295 176.600 0.240 0.000 1.045 52 K CA -1.203 55.081 56.287 -0.004 0.000 0.834 52 K CB 0.641 33.168 32.500 0.046 0.000 1.531 52 K HN -0.009 nan 8.250 nan 0.000 0.376 53 P HA 0.150 nan 4.420 nan 0.000 0.268 53 P C -0.495 176.864 177.300 0.099 0.000 1.208 53 P CA -0.153 63.078 63.100 0.218 0.000 0.777 53 P CB 0.293 32.071 31.700 0.130 0.000 0.875 54 L N 4.414 125.660 121.223 0.038 0.000 2.276 54 L HA 0.343 4.682 4.340 -0.001 0.000 0.286 54 L C -1.812 175.039 176.870 -0.032 0.000 1.061 54 L CA -2.156 52.676 54.840 -0.013 0.000 0.807 54 L CB 0.715 42.730 42.059 -0.072 0.000 1.177 54 L HN 0.245 nan 8.230 nan 0.000 0.429 55 P HA 0.004 nan 4.420 nan 0.000 0.269 55 P C -0.398 176.872 177.300 -0.051 0.000 1.215 55 P CA 0.092 63.174 63.100 -0.029 0.000 0.780 55 P CB 0.380 32.068 31.700 -0.021 0.000 0.898 56 N N -1.348 117.322 118.700 -0.050 0.000 2.850 56 N HA -0.171 4.568 4.740 -0.001 0.000 0.249 56 N C -0.004 175.455 175.510 -0.084 0.000 1.060 56 N CA 0.531 53.543 53.050 -0.064 0.000 0.825 56 N CB -0.739 37.709 38.487 -0.066 0.000 1.132 56 N HN 0.626 nan 8.380 nan 0.000 0.564 57 R N -0.340 120.113 120.500 -0.079 0.000 2.781 57 R HA 0.475 4.814 4.340 -0.001 0.000 0.269 57 R C -1.001 175.262 176.300 -0.062 0.000 1.025 57 R CA -0.968 55.085 56.100 -0.079 0.000 0.914 57 R CB 1.295 31.538 30.300 -0.096 0.000 1.236 57 R HN 0.050 nan 8.270 nan 0.000 0.465 58 R N 1.271 121.744 120.500 -0.046 0.000 2.389 58 R HA 0.191 4.530 4.340 -0.001 0.000 0.295 58 R C -0.859 175.402 176.300 -0.064 0.000 1.075 58 R CA -0.069 56.005 56.100 -0.043 0.000 1.005 58 R CB 0.539 30.824 30.300 -0.024 0.000 0.987 58 R HN 0.566 nan 8.270 nan 0.000 0.452 59 N N 3.626 122.286 118.700 -0.067 0.000 2.407 59 N HA 0.251 4.990 4.740 -0.001 0.000 0.277 59 N C -1.510 173.939 175.510 -0.101 0.000 0.995 59 N CA -0.416 52.585 53.050 -0.082 0.000 0.903 59 N CB 2.253 40.712 38.487 -0.046 0.000 1.218 59 N HN 0.207 nan 8.380 nan 0.000 0.487 60 V N 2.719 122.563 119.914 -0.116 0.000 2.531 60 V HA 0.387 4.506 4.120 -0.001 0.000 0.301 60 V C -0.222 175.756 176.094 -0.194 0.000 1.034 60 V CA -0.719 61.489 62.300 -0.153 0.000 0.865 60 V CB 2.220 33.971 31.823 -0.120 0.000 0.995 60 V HN 0.271 nan 8.190 nan 0.000 0.424 61 V N 5.868 125.591 119.914 -0.319 0.000 2.409 61 V HA 0.468 4.587 4.120 -0.001 0.000 0.291 61 V C -0.388 175.441 176.094 -0.443 0.000 1.020 61 V CA -0.622 61.438 62.300 -0.400 0.000 0.848 61 V CB 1.764 33.185 31.823 -0.671 0.000 0.990 61 V HN 0.705 nan 8.190 nan 0.000 0.430 62 L N 5.160 126.206 121.223 -0.294 0.000 2.276 62 L HA 0.848 5.187 4.340 -0.001 0.000 0.286 62 L C -0.078 176.664 176.870 -0.214 0.000 1.061 62 L CA 1.074 55.763 54.840 -0.251 0.000 0.807 62 L CB 1.488 43.453 42.059 -0.158 0.000 1.177 62 L HN 0.820 nan 8.230 nan 0.000 0.429 63 T N 1.422 115.874 114.554 -0.169 0.000 2.977 63 T HA 0.257 4.606 4.350 -0.001 0.000 0.345 63 T C 0.501 175.313 174.700 0.187 0.000 1.562 63 T CA 0.062 62.127 62.100 -0.058 0.000 1.090 63 T CB 1.075 69.815 68.868 -0.213 0.000 1.383 63 T HN 0.752 nan 8.240 nan 0.000 0.484 64 S N 1.916 117.685 115.700 0.114 0.000 2.558 64 S HA 0.131 4.600 4.470 -0.001 0.000 0.217 64 S C 0.464 175.064 174.600 0.000 0.000 0.975 64 S CA 0.181 58.419 58.200 0.063 0.000 0.912 64 S CB -0.138 63.070 63.200 0.014 0.000 0.776 64 S HN 0.692 nan 8.310 nan 0.000 0.526 65 D N 3.039 123.507 120.400 0.112 0.000 2.346 65 D HA 0.161 4.800 4.640 -0.001 0.000 0.260 65 D C 1.284 177.683 176.300 0.165 0.000 1.252 65 D CA 0.416 54.495 54.000 0.132 0.000 0.895 65 D CB 1.270 42.209 40.800 0.230 0.000 1.097 65 D HN 0.345 nan 8.370 nan 0.000 0.489 66 T N -0.270 114.280 114.554 -0.008 0.000 3.148 66 T HA 0.017 4.366 4.350 -0.001 0.000 0.253 66 T C 1.301 176.059 174.700 0.096 0.000 1.134 66 T CA 0.043 62.120 62.100 -0.038 0.000 1.051 66 T CB 0.092 68.868 68.868 -0.153 0.000 0.959 66 T HN 0.133 nan 8.240 nan 0.000 0.525 67 S N 0.357 116.126 115.700 0.114 0.000 2.540 67 S HA 0.346 4.815 4.470 -0.001 0.000 0.218 67 S C 0.013 174.685 174.600 0.119 0.000 0.977 67 S CA -0.834 57.422 58.200 0.092 0.000 0.918 67 S CB -0.419 62.810 63.200 0.048 0.000 0.806 67 S HN 0.636 nan 8.310 nan 0.000 0.496 68 F N 4.026 124.009 119.950 0.055 0.000 2.538 68 F HA 0.211 4.738 4.527 -0.001 0.000 0.382 68 F C 0.276 176.081 175.800 0.009 0.000 1.069 68 F CA 0.060 58.081 58.000 0.035 0.000 1.138 68 F CB 0.068 39.093 39.000 0.041 0.000 1.068 68 F HN 0.021 nan 8.300 nan 0.000 0.556 69 N N 5.337 123.975 118.700 -0.104 0.000 2.571 69 N HA 0.339 5.078 4.740 -0.001 0.000 0.286 69 N C -2.073 173.337 175.510 -0.166 0.000 1.138 69 N CA -0.422 52.616 53.050 -0.019 0.000 0.859 69 N CB 1.458 39.951 38.487 0.010 0.000 1.414 69 N HN 0.231 nan 8.380 nan 0.000 0.529 70 V N 2.507 122.342 119.914 -0.133 0.000 2.444 70 V HA 0.370 4.489 4.120 -0.001 0.000 0.294 70 V C -0.116 175.962 176.094 -0.025 0.000 1.022 70 V CA -0.908 61.309 62.300 -0.138 0.000 0.850 70 V CB 1.615 33.305 31.823 -0.223 0.000 0.992 70 V HN 0.513 nan 8.190 nan 0.000 0.426 71 E N 3.229 123.422 120.200 -0.012 0.000 2.729 71 E HA 0.137 4.486 4.350 -0.001 0.000 0.246 71 E C 1.260 177.872 176.600 0.021 0.000 0.984 71 E CA 1.378 57.781 56.400 0.006 0.000 0.951 71 E CB 0.304 30.009 29.700 0.008 0.000 0.914 71 E HN 1.157 nan 8.360 nan 0.000 0.509 72 G N 1.760 110.567 108.800 0.011 0.000 2.175 72 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.244 72 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.244 72 G C 0.058 174.956 174.900 -0.003 0.000 0.982 72 G CA 0.102 45.208 45.100 0.010 0.000 0.641 72 G HN 0.397 nan 8.290 nan 0.000 0.527 73 V N 1.114 121.020 119.914 -0.013 0.000 2.604 73 V HA 0.602 4.722 4.120 -0.001 0.000 0.305 73 V C -0.944 175.125 176.094 -0.043 0.000 1.043 73 V CA -1.134 61.135 62.300 -0.051 0.000 0.888 73 V CB 2.022 33.791 31.823 -0.090 0.000 0.995 73 V HN 0.202 nan 8.190 nan 0.000 0.429 74 D N 2.563 122.912 120.400 -0.086 0.000 2.233 74 D HA 0.421 5.060 4.640 -0.001 0.000 0.240 74 D C -0.315 175.876 176.300 -0.181 0.000 1.074 74 D CA -0.143 53.798 54.000 -0.097 0.000 0.838 74 D CB 2.393 43.140 40.800 -0.088 0.000 1.124 74 D HN 0.288 nan 8.370 nan 0.000 0.475 75 V N 2.861 122.657 119.914 -0.196 0.000 2.644 75 V HA 0.580 4.699 4.120 -0.001 0.000 0.295 75 V C -0.141 175.699 176.094 -0.425 0.000 1.053 75 V CA -0.234 61.834 62.300 -0.387 0.000 0.987 75 V CB 0.971 32.596 31.823 -0.330 0.000 1.006 75 V HN 0.505 nan 8.190 nan 0.000 0.472 76 I N 2.717 122.958 120.570 -0.549 0.000 3.095 76 I HA 0.618 4.787 4.170 -0.001 0.000 0.310 76 I C -0.229 175.537 176.117 -0.584 0.000 1.196 76 I CA -0.442 60.562 61.300 -0.494 0.000 0.985 76 I CB 2.306 40.152 38.000 -0.257 0.000 1.250 76 I HN 0.524 nan 8.210 nan 0.000 0.446 77 H N 0.957 119.969 119.070 -0.095 0.000 3.398 77 H HA 0.341 4.896 4.556 -0.001 0.000 0.260 77 H C -0.291 175.002 175.328 -0.059 0.000 1.189 77 H CA 0.336 56.337 56.048 -0.078 0.000 1.145 77 H CB 0.732 30.462 29.762 -0.054 0.000 1.599 77 H HN 0.767 nan 8.280 nan 0.000 0.615 78 S N -0.159 115.556 115.700 0.025 0.000 2.599 78 S HA 0.295 4.764 4.470 -0.001 0.000 0.287 78 S C 0.964 175.530 174.600 -0.058 0.000 1.105 78 S CA -0.712 57.487 58.200 -0.000 0.000 0.899 78 S CB 1.738 64.950 63.200 0.020 0.000 1.100 78 S HN -0.164 nan 8.310 nan 0.000 0.482 79 I N 1.420 121.956 120.570 -0.056 0.000 2.300 79 I HA -0.141 4.028 4.170 -0.001 0.000 0.252 79 I C 2.360 178.346 176.117 -0.219 0.000 1.119 79 I CA 1.501 62.731 61.300 -0.117 0.000 1.384 79 I CB -1.291 36.684 38.000 -0.041 0.000 1.062 79 I HN 0.758 nan 8.210 nan 0.000 0.426 80 E N 0.441 120.603 120.200 -0.063 0.000 2.150 80 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 80 E C 1.613 178.189 176.600 -0.041 0.000 0.985 80 E CA 0.782 57.208 56.400 0.043 0.000 0.814 80 E CB -0.251 29.529 29.700 0.133 0.000 0.752 80 E HN 0.525 nan 8.360 nan 0.000 0.466 81 D N 0.546 120.898 120.400 -0.081 0.000 2.309 81 D HA -0.113 4.526 4.640 -0.001 0.000 0.212 81 D C 1.962 178.186 176.300 -0.126 0.000 0.968 81 D CA 0.451 54.407 54.000 -0.074 0.000 0.882 81 D CB -0.106 40.645 40.800 -0.082 0.000 0.918 81 D HN 0.277 nan 8.370 nan 0.000 0.503 82 I N 0.168 120.575 120.570 -0.271 0.000 2.252 82 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 82 I C 1.643 177.643 176.117 -0.195 0.000 1.102 82 I CA 0.917 62.040 61.300 -0.296 0.000 1.385 82 I CB -0.322 37.406 38.000 -0.453 0.000 1.064 82 I HN -0.036 nan 8.210 nan 0.000 0.414 83 Y N 0.663 120.965 120.300 0.003 0.000 2.680 83 Y HA -0.121 4.429 4.550 -0.001 0.000 0.303 83 Y C 2.116 178.017 175.900 0.002 0.000 1.166 83 Y CA 0.509 58.612 58.100 0.005 0.000 1.344 83 Y CB -0.730 37.734 38.460 0.006 0.000 1.002 83 Y HN 0.289 nan 8.280 nan 0.000 0.537 84 Q N -0.796 119.063 119.800 0.097 0.000 2.316 84 Q HA 0.236 4.575 4.340 -0.001 0.000 0.235 84 Q C -0.005 176.015 176.000 0.033 0.000 0.863 84 Q CA -0.056 55.785 55.803 0.064 0.000 0.939 84 Q CB 0.427 29.192 28.738 0.045 0.000 1.108 84 Q HN 0.319 nan 8.270 nan 0.000 0.522 85 L N 2.763 123.996 121.223 0.016 0.000 2.490 85 L HA 0.148 4.488 4.340 -0.001 0.000 0.274 85 L C -1.952 174.933 176.870 0.025 0.000 1.201 85 L CA -1.561 53.284 54.840 0.009 0.000 0.869 85 L CB -0.264 41.790 42.059 -0.008 0.000 1.123 85 L HN -0.043 nan 8.230 nan 0.000 0.484 86 P HA 0.298 nan 4.420 nan 0.000 0.271 86 P C 0.412 177.741 177.300 0.048 0.000 1.216 86 P CA 0.431 63.550 63.100 0.032 0.000 0.776 86 P CB 1.007 32.723 31.700 0.026 0.000 0.881 87 G N 1.258 110.089 108.800 0.052 0.000 2.508 87 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.220 87 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.220 87 G C -0.953 174.003 174.900 0.093 0.000 1.287 87 G CA -0.519 44.631 45.100 0.084 0.000 0.916 87 G HN 0.817 nan 8.290 nan 0.000 0.574 88 H N -0.165 118.906 119.070 0.002 0.000 2.705 88 H HA 0.505 5.061 4.556 -0.001 0.000 0.291 88 H C -0.134 175.062 175.328 -0.220 0.000 1.085 88 H CA -0.561 55.376 56.048 -0.185 0.000 1.357 88 H CB 0.547 30.083 29.762 -0.377 0.000 1.419 88 H HN 0.387 nan 8.280 nan 0.000 0.462 89 V N 7.443 127.358 119.914 0.002 0.000 2.350 89 V HA 0.118 4.238 4.120 -0.001 0.000 0.276 89 V C -0.462 175.498 176.094 -0.223 0.000 1.028 89 V CA -0.459 61.804 62.300 -0.063 0.000 0.860 89 V CB 0.439 32.266 31.823 0.008 0.000 0.990 89 V HN 0.605 nan 8.190 nan 0.000 0.453 90 F N 5.002 124.942 119.950 -0.018 0.000 2.404 90 F HA 0.454 4.980 4.527 -0.001 0.000 0.358 90 F C 0.506 176.381 175.800 0.125 0.000 1.120 90 F CA -0.826 57.196 58.000 0.038 0.000 1.144 90 F CB 0.882 39.856 39.000 -0.043 0.000 1.133 90 F HN 0.238 nan 8.300 nan 0.000 0.495 91 I N 4.998 125.758 120.570 0.318 0.000 2.483 91 I HA -0.124 4.045 4.170 -0.001 0.000 0.291 91 I C 0.734 177.096 176.117 0.407 0.000 1.112 91 I CA 0.554 62.028 61.300 0.290 0.000 1.350 91 I CB -0.728 37.428 38.000 0.260 0.000 1.419 91 I HN 0.741 nan 8.210 nan 0.000 0.523 92 F N 4.664 124.671 119.950 0.094 0.000 2.746 92 F HA 0.409 4.935 4.527 -0.002 0.000 0.297 92 F C 1.123 176.958 175.800 0.057 0.000 1.113 92 F CA 0.517 58.585 58.000 0.114 0.000 1.367 92 F CB 0.742 39.782 39.000 0.067 0.000 1.111 92 F HN 0.607 nan 8.300 nan 0.000 0.590 93 G N -0.027 108.626 108.800 -0.245 0.000 2.334 93 G HA2 0.310 4.269 3.960 -0.001 0.000 0.566 93 G HA3 0.310 4.269 3.960 -0.001 0.000 0.566 93 G C -0.610 174.078 174.900 -0.353 0.000 1.413 93 G CA -0.659 44.131 45.100 -0.516 0.000 0.993 93 G HN 0.422 nan 8.290 nan 0.000 0.642 94 G N -1.334 107.282 108.800 -0.306 0.000 3.247 94 G HA2 0.538 4.498 3.960 -0.001 0.000 0.163 94 G HA3 0.538 4.498 3.960 -0.001 0.000 0.163 94 G C 1.069 175.856 174.900 -0.189 0.000 1.206 94 G CA 1.026 45.981 45.100 -0.242 0.000 0.918 94 G HN 0.976 nan 8.290 nan 0.000 0.625 95 Q N -0.626 119.226 119.800 0.086 0.000 2.077 95 Q HA -0.204 4.135 4.340 -0.001 0.000 0.206 95 Q C 2.481 178.545 176.000 0.107 0.000 0.989 95 Q CA 3.177 59.105 55.803 0.209 0.000 0.853 95 Q CB -0.484 28.363 28.738 0.181 0.000 0.907 95 Q HN 0.630 nan 8.270 nan 0.000 0.418 96 T N -1.213 113.354 114.554 0.021 0.000 2.851 96 T HA -0.070 4.279 4.350 -0.001 0.000 0.262 96 T C 1.982 176.670 174.700 -0.019 0.000 1.043 96 T CA 0.626 62.733 62.100 0.012 0.000 1.140 96 T CB -0.251 68.620 68.868 0.005 0.000 0.872 96 T HN 0.214 nan 8.240 nan 0.000 0.446 97 L N 0.183 121.348 121.223 -0.097 0.000 2.013 97 L HA -0.095 4.245 4.340 -0.001 0.000 0.212 97 L C 2.646 179.486 176.870 -0.049 0.000 1.073 97 L CA 2.055 56.818 54.840 -0.129 0.000 0.753 97 L CB -1.448 40.457 42.059 -0.255 0.000 0.890 97 L HN 0.330 nan 8.230 nan 0.000 0.432 98 Y N 0.512 120.844 120.300 0.055 0.000 2.200 98 Y HA -0.190 4.359 4.550 -0.002 0.000 0.290 98 Y C 2.637 178.483 175.900 -0.089 0.000 1.137 98 Y CA 0.860 58.971 58.100 0.018 0.000 1.163 98 Y CB -0.727 37.761 38.460 0.047 0.000 0.988 98 Y HN 0.338 nan 8.280 nan 0.000 0.518 99 E N 0.229 120.474 120.200 0.075 0.000 2.070 99 E HA -0.253 4.096 4.350 -0.001 0.000 0.197 99 E C 1.757 178.377 176.600 0.034 0.000 1.004 99 E CA 1.821 58.230 56.400 0.016 0.000 0.805 99 E CB -0.329 29.385 29.700 0.023 0.000 0.744 99 E HN 0.643 nan 8.360 nan 0.000 0.451 100 E N -0.431 119.794 120.200 0.042 0.000 2.358 100 E HA -0.050 4.299 4.350 -0.001 0.000 0.195 100 E C 1.539 178.185 176.600 0.077 0.000 1.010 100 E CA 0.478 56.907 56.400 0.048 0.000 0.856 100 E CB 0.189 29.906 29.700 0.027 0.000 0.795 100 E HN 0.148 nan 8.360 nan 0.000 0.504 101 M N -0.241 119.417 119.600 0.096 0.000 2.421 101 M HA 0.184 4.663 4.480 -0.001 0.000 0.258 101 M C 1.826 178.228 176.300 0.169 0.000 1.122 101 M CA 0.119 55.500 55.300 0.135 0.000 1.078 101 M CB 0.154 32.836 32.600 0.136 0.000 1.380 101 M HN 0.088 nan 8.290 nan 0.000 0.499 102 I N 0.523 121.177 120.570 0.141 0.000 2.830 102 I HA -0.215 3.954 4.170 -0.001 0.000 0.263 102 I C 0.668 176.926 176.117 0.235 0.000 1.230 102 I CA 1.164 62.560 61.300 0.161 0.000 1.480 102 I CB 0.105 38.121 38.000 0.027 0.000 1.095 102 I HN 0.095 nan 8.210 nan 0.000 0.455 103 D N 0.558 121.061 120.400 0.171 0.000 2.339 103 D HA -0.007 4.632 4.640 -0.001 0.000 0.217 103 D C 1.517 177.895 176.300 0.130 0.000 1.050 103 D CA 0.329 54.416 54.000 0.145 0.000 0.856 103 D CB 0.270 41.123 40.800 0.090 0.000 0.922 103 D HN 0.252 nan 8.370 nan 0.000 0.518 104 K N 0.222 120.725 120.400 0.171 0.000 2.367 104 K HA 0.120 4.439 4.320 -0.001 0.000 0.195 104 K C 0.863 177.576 176.600 0.189 0.000 1.060 104 K CA 0.082 56.473 56.287 0.174 0.000 1.022 104 K CB 0.576 33.240 32.500 0.273 0.000 0.894 104 K HN 0.105 nan 8.250 nan 0.000 0.540 105 V N 0.150 120.203 119.914 0.231 0.000 2.686 105 V HA 0.233 4.352 4.120 -0.001 0.000 0.295 105 V C 0.831 177.071 176.094 0.243 0.000 1.057 105 V CA -0.550 61.894 62.300 0.239 0.000 1.012 105 V CB 1.273 33.251 31.823 0.259 0.000 1.006 105 V HN -0.042 nan 8.190 nan 0.000 0.477 106 D N 2.644 123.150 120.400 0.177 0.000 2.092 106 D HA -0.073 4.566 4.640 -0.001 0.000 0.193 106 D C 0.442 176.885 176.300 0.238 0.000 0.994 106 D CA 2.316 56.401 54.000 0.141 0.000 0.828 106 D CB 0.044 40.893 40.800 0.081 0.000 0.963 106 D HN 1.013 nan 8.370 nan 0.000 0.450 107 D N -1.398 119.155 120.400 0.255 0.000 2.677 107 D HA 0.407 5.046 4.640 -0.001 0.000 0.298 107 D C -0.737 175.605 176.300 0.070 0.000 1.250 107 D CA -0.707 53.422 54.000 0.215 0.000 0.888 107 D CB 1.084 41.933 40.800 0.082 0.000 1.397 107 D HN -0.128 nan 8.370 nan 0.000 0.461 108 M N -0.129 119.384 119.600 -0.145 0.000 2.326 108 M HA 0.327 4.806 4.480 -0.001 0.000 0.292 108 M C -1.597 174.593 176.300 -0.183 0.000 1.081 108 M CA -0.713 54.484 55.300 -0.173 0.000 0.919 108 M CB 2.552 34.872 32.600 -0.466 0.000 1.634 108 M HN 0.284 nan 8.290 nan 0.000 0.451 109 Y N 3.642 124.032 120.300 0.150 0.000 2.594 109 Y HA 0.475 5.024 4.550 -0.001 0.000 0.342 109 Y C 0.067 175.984 175.900 0.029 0.000 1.010 109 Y CA -0.341 57.844 58.100 0.142 0.000 1.270 109 Y CB 0.221 38.757 38.460 0.126 0.000 1.125 109 Y HN 0.498 nan 8.280 nan 0.000 0.513 110 I N 3.197 123.788 120.570 0.035 0.000 2.353 110 I HA 0.224 4.394 4.170 -0.001 0.000 0.293 110 I C -0.035 176.094 176.117 0.021 0.000 0.992 110 I CA -0.474 60.750 61.300 -0.126 0.000 1.268 110 I CB 1.522 39.330 38.000 -0.320 0.000 1.387 110 I HN 0.432 nan 8.210 nan 0.000 0.478 111 T N 5.871 120.421 114.554 -0.007 0.000 2.744 111 T HA 0.308 4.658 4.350 -0.001 0.000 0.291 111 T C 0.018 174.519 174.700 -0.332 0.000 0.957 111 T CA -0.430 61.642 62.100 -0.047 0.000 1.002 111 T CB 1.250 70.154 68.868 0.061 0.000 0.919 111 T HN 0.221 nan 8.240 nan 0.000 0.468 112 V N 5.718 125.431 119.914 -0.334 0.000 2.348 112 V HA 0.290 4.409 4.120 -0.001 0.000 0.270 112 V C 0.343 176.244 176.094 -0.322 0.000 1.037 112 V CA -0.872 61.193 62.300 -0.391 0.000 0.872 112 V CB 0.431 32.118 31.823 -0.227 0.000 1.002 112 V HN 0.741 nan 8.190 nan 0.000 0.464 113 I N 4.596 124.923 120.570 -0.405 0.000 2.322 113 I HA 0.265 4.434 4.170 -0.001 0.000 0.292 113 I C 0.765 176.796 176.117 -0.143 0.000 1.060 113 I CA -0.183 60.880 61.300 -0.395 0.000 1.309 113 I CB 0.871 38.349 38.000 -0.870 0.000 1.415 113 I HN 0.601 nan 8.210 nan 0.000 0.492 114 E N 6.103 126.254 120.200 -0.083 0.000 2.676 114 E HA 0.312 4.661 4.350 -0.001 0.000 0.318 114 E C 0.604 177.218 176.600 0.024 0.000 1.514 114 E CA -0.093 56.293 56.400 -0.023 0.000 1.667 114 E CB 0.338 30.011 29.700 -0.045 0.000 1.336 114 E HN 0.818 nan 8.360 nan 0.000 0.492 115 G N 0.394 109.255 108.800 0.101 0.000 2.733 115 G HA2 0.558 4.517 3.960 -0.001 0.000 0.288 115 G HA3 0.558 4.517 3.960 -0.001 0.000 0.288 115 G C -0.978 173.998 174.900 0.126 0.000 1.373 115 G CA -0.830 44.326 45.100 0.093 0.000 0.895 115 G HN -0.006 nan 8.290 nan 0.000 0.479 116 K N 0.369 120.736 120.400 -0.054 0.000 2.425 116 K HA 0.497 4.816 4.320 -0.001 0.000 0.259 116 K C -1.370 175.148 176.600 -0.136 0.000 0.978 116 K CA -0.240 56.057 56.287 0.017 0.000 0.883 116 K CB 1.575 34.073 32.500 -0.003 0.000 1.110 116 K HN 0.312 nan 8.250 nan 0.000 0.436 117 F N 0.991 120.980 119.950 0.066 0.000 2.483 117 F HA 0.435 4.961 4.527 -0.001 0.000 0.329 117 F C 0.701 176.478 175.800 -0.037 0.000 1.064 117 F CA -1.067 56.955 58.000 0.038 0.000 0.986 117 F CB 1.218 40.302 39.000 0.140 0.000 1.218 117 F HN 0.327 nan 8.300 nan 0.000 0.484 118 R N 1.011 121.520 120.500 0.015 0.000 2.347 118 R HA 0.592 4.931 4.340 -0.001 0.000 0.304 118 R C -0.509 175.695 176.300 -0.160 0.000 1.072 118 R CA 0.070 56.084 56.100 -0.145 0.000 0.980 118 R CB 0.334 30.397 30.300 -0.396 0.000 0.986 118 R HN 0.763 nan 8.270 nan 0.000 0.448 119 G N 1.795 110.595 108.800 -0.000 0.000 2.642 119 G HA2 0.318 4.277 3.960 -0.001 0.000 0.293 119 G HA3 0.318 4.277 3.960 -0.001 0.000 0.293 119 G C -0.953 174.126 174.900 0.298 0.000 1.341 119 G CA -0.504 44.656 45.100 0.100 0.000 0.916 119 G HN 0.750 nan 8.290 nan 0.000 0.474 120 D N -1.915 118.676 120.400 0.319 0.000 2.500 120 D HA 0.152 4.792 4.640 -0.001 0.000 0.217 120 D C 0.886 177.344 176.300 0.264 0.000 1.159 120 D CA 0.400 54.577 54.000 0.295 0.000 0.828 120 D CB 0.495 41.407 40.800 0.188 0.000 1.039 120 D HN 0.516 nan 8.370 nan 0.000 0.512 121 T N -2.533 112.117 114.554 0.160 0.000 2.906 121 T HA 0.723 5.072 4.350 -0.001 0.000 0.295 121 T C -0.804 173.940 174.700 0.073 0.000 1.075 121 T CA -0.823 61.407 62.100 0.218 0.000 1.005 121 T CB 1.715 70.663 68.868 0.135 0.000 1.136 121 T HN -0.040 nan 8.240 nan 0.000 0.498 122 F N 0.037 120.080 119.950 0.154 0.000 2.599 122 F HA 0.622 5.148 4.527 -0.002 0.000 0.311 122 F C -0.571 175.361 175.800 0.221 0.000 1.076 122 F CA -1.421 56.682 58.000 0.172 0.000 0.937 122 F CB 1.879 40.948 39.000 0.114 0.000 1.282 122 F HN 0.639 nan 8.300 nan 0.000 0.460 123 F N 5.169 125.246 119.950 0.211 0.000 2.443 123 F HA 0.390 4.916 4.527 -0.002 0.000 0.353 123 F C -1.901 173.986 175.800 0.145 0.000 1.101 123 F CA -2.609 55.461 58.000 0.115 0.000 1.226 123 F CB 0.527 39.519 39.000 -0.013 0.000 1.140 123 F HN 0.110 nan 8.300 nan 0.000 0.557 124 P HA 0.016 nan 4.420 nan 0.000 0.262 124 P C -2.667 174.626 177.300 -0.012 0.000 1.182 124 P CA -0.827 62.136 63.100 -0.228 0.000 0.761 124 P CB -0.315 31.174 31.700 -0.352 0.000 0.795 125 P HA 0.048 nan 4.420 nan 0.000 0.264 125 P C -0.795 176.603 177.300 0.163 0.000 1.193 125 P CA 0.638 63.783 63.100 0.076 0.000 0.763 125 P CB -0.135 31.575 31.700 0.017 0.000 0.810 126 Y N -0.741 119.581 120.300 0.036 0.000 2.638 126 Y HA 0.825 5.374 4.550 -0.002 0.000 0.339 126 Y C -0.534 175.408 175.900 0.069 0.000 1.084 126 Y CA -1.284 56.860 58.100 0.073 0.000 1.068 126 Y CB 1.104 39.587 38.460 0.038 0.000 1.294 126 Y HN 0.266 nan 8.280 nan 0.000 0.480 127 T N 0.675 115.394 114.554 0.274 0.000 2.863 127 T HA 0.397 4.746 4.350 -0.001 0.000 0.285 127 T C -0.510 174.365 174.700 0.292 0.000 1.009 127 T CA -0.525 61.677 62.100 0.171 0.000 0.989 127 T CB 0.544 69.504 68.868 0.154 0.000 1.004 127 T HN 0.619 nan 8.240 nan 0.000 0.455 128 F N 1.577 121.671 119.950 0.240 0.000 2.661 128 F HA 0.171 4.697 4.527 -0.002 0.000 0.298 128 F C 2.154 178.068 175.800 0.190 0.000 1.137 128 F CA 0.461 58.621 58.000 0.267 0.000 1.454 128 F CB 0.094 39.191 39.000 0.160 0.000 1.103 128 F HN 0.719 nan 8.300 nan 0.000 0.577 129 E N -0.398 119.971 120.200 0.283 0.000 2.333 129 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 129 E C 0.757 177.398 176.600 0.069 0.000 1.007 129 E CA 1.134 57.625 56.400 0.151 0.000 0.845 129 E CB -0.149 29.612 29.700 0.101 0.000 0.766 129 E HN 0.375 nan 8.360 nan 0.000 0.507 130 D N -1.202 119.230 120.400 0.054 0.000 2.379 130 D HA 0.083 4.723 4.640 -0.001 0.000 0.208 130 D C -0.742 175.232 176.300 -0.545 0.000 1.065 130 D CA 0.274 54.121 54.000 -0.256 0.000 0.848 130 D CB 0.288 40.909 40.800 -0.297 0.000 0.949 130 D HN 0.119 nan 8.370 nan 0.000 0.509 131 W N 1.338 122.677 121.300 0.065 0.000 2.968 131 W HA 0.267 4.927 4.660 -0.000 0.000 0.337 131 W C -0.338 176.247 176.519 0.110 0.000 1.060 131 W CA -0.917 56.451 57.345 0.039 0.000 1.240 131 W CB 1.376 30.819 29.460 -0.028 0.000 1.370 131 W HN -0.335 nan 8.180 nan 0.000 0.459 132 E N 2.183 122.550 120.200 0.279 0.000 2.197 132 E HA 0.390 4.739 4.350 -0.001 0.000 0.281 132 E C -0.736 175.971 176.600 0.178 0.000 0.995 132 E CA -0.513 56.004 56.400 0.194 0.000 0.808 132 E CB 1.423 31.176 29.700 0.087 0.000 1.093 132 E HN 0.299 nan 8.360 nan 0.000 0.394 133 V N 5.385 125.413 119.914 0.189 0.000 2.302 133 V HA 0.045 4.165 4.120 -0.001 0.000 0.244 133 V C 1.234 177.375 176.094 0.079 0.000 1.160 133 V CA 0.557 62.949 62.300 0.154 0.000 1.127 133 V CB -0.208 31.711 31.823 0.159 0.000 1.253 133 V HN 0.842 nan 8.190 nan 0.000 0.496 134 A N 4.157 126.987 122.820 0.016 0.000 2.019 134 A HA 0.081 4.400 4.320 -0.001 0.000 0.219 134 A C 1.103 178.754 177.584 0.112 0.000 1.164 134 A CA 1.335 53.391 52.037 0.031 0.000 0.644 134 A CB -0.054 18.907 19.000 -0.064 0.000 0.805 134 A HN 1.042 nan 8.150 nan 0.000 0.449 135 S N -2.642 113.139 115.700 0.135 0.000 2.556 135 S HA 0.521 4.991 4.470 -0.001 0.000 0.280 135 S C -0.838 173.850 174.600 0.147 0.000 1.141 135 S CA 0.070 58.360 58.200 0.150 0.000 0.883 135 S CB 0.999 64.316 63.200 0.195 0.000 1.103 135 S HN 0.757 nan 8.310 nan 0.000 0.453 136 S N 1.318 117.083 115.700 0.108 0.000 2.733 136 S HA 0.697 5.166 4.470 -0.001 0.000 0.294 136 S C -1.506 173.129 174.600 0.058 0.000 1.149 136 S CA -0.474 57.776 58.200 0.085 0.000 1.034 136 S CB 0.873 64.102 63.200 0.049 0.000 1.015 136 S HN 1.117 nan 8.310 nan 0.000 0.486 137 V N 5.013 124.966 119.914 0.064 0.000 2.462 137 V HA 0.386 4.505 4.120 -0.001 0.000 0.288 137 V C 0.015 176.072 176.094 -0.062 0.000 1.020 137 V CA -0.841 61.484 62.300 0.042 0.000 0.857 137 V CB 1.530 33.425 31.823 0.120 0.000 1.013 137 V HN 0.903 nan 8.190 nan 0.000 0.431 138 E N 3.072 123.194 120.200 -0.130 0.000 2.868 138 E HA 0.028 4.377 4.350 -0.001 0.000 0.246 138 E C 0.948 177.322 176.600 -0.377 0.000 0.962 138 E CA 0.380 56.624 56.400 -0.259 0.000 0.955 138 E CB 0.778 30.370 29.700 -0.180 0.000 0.903 138 E HN 0.892 nan 8.360 nan 0.000 0.524 139 G N 4.283 112.600 108.800 -0.805 0.000 2.414 139 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.236 139 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.236 139 G C -0.061 174.506 174.900 -0.556 0.000 1.293 139 G CA -0.399 44.064 45.100 -1.062 0.000 0.869 139 G HN 0.390 nan 8.290 nan 0.000 0.556 140 K N 1.612 121.895 120.400 -0.195 0.000 2.249 140 K HA 0.260 4.579 4.320 -0.001 0.000 0.280 140 K C -0.043 176.563 176.600 0.009 0.000 1.033 140 K CA -0.236 56.008 56.287 -0.072 0.000 0.946 140 K CB 1.645 34.139 32.500 -0.011 0.000 1.005 140 K HN 0.287 nan 8.250 nan 0.000 0.469 141 L N 3.137 124.355 121.223 -0.008 0.000 2.307 141 L HA 0.251 4.590 4.340 -0.001 0.000 0.282 141 L C 0.093 176.973 176.870 0.017 0.000 1.051 141 L CA -0.373 54.481 54.840 0.023 0.000 0.804 141 L CB 1.139 43.199 42.059 0.001 0.000 1.197 141 L HN 0.776 nan 8.230 nan 0.000 0.431 142 D N -0.273 120.140 120.400 0.022 0.000 2.846 142 D HA 0.196 4.835 4.640 -0.001 0.000 0.273 142 D C 0.485 176.795 176.300 0.017 0.000 1.145 142 D CA -0.721 53.288 54.000 0.016 0.000 1.091 142 D CB 0.805 41.615 40.800 0.016 0.000 1.364 142 D HN 0.357 nan 8.370 nan 0.000 0.613 143 E N -0.623 119.588 120.200 0.019 0.000 2.072 143 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 143 E C 1.363 177.982 176.600 0.033 0.000 0.985 143 E CA 1.108 57.524 56.400 0.026 0.000 0.801 143 E CB 0.061 29.777 29.700 0.027 0.000 0.750 143 E HN 0.259 nan 8.360 nan 0.000 0.452 144 K N -0.026 120.389 120.400 0.026 0.000 2.486 144 K HA 0.066 4.385 4.320 -0.001 0.000 0.194 144 K C -0.322 176.258 176.600 -0.034 0.000 1.033 144 K CA 0.307 56.605 56.287 0.019 0.000 1.004 144 K CB 0.346 32.856 32.500 0.017 0.000 0.798 144 K HN 0.002 nan 8.250 nan 0.000 0.495 145 N N 0.006 118.695 118.700 -0.018 0.000 2.685 145 N HA 0.007 4.746 4.740 -0.001 0.000 0.252 145 N C -0.381 175.130 175.510 0.002 0.000 1.261 145 N CA 0.065 53.091 53.050 -0.041 0.000 0.768 145 N CB 1.830 40.303 38.487 -0.023 0.000 1.304 145 N HN 0.063 nan 8.380 nan 0.000 0.536 146 T N -2.429 112.129 114.554 0.008 0.000 2.985 146 T HA 0.300 4.650 4.350 -0.001 0.000 0.254 146 T C 0.651 175.371 174.700 0.034 0.000 1.021 146 T CA 0.196 62.314 62.100 0.029 0.000 0.957 146 T CB 0.173 69.066 68.868 0.042 0.000 1.047 146 T HN 0.148 nan 8.240 nan 0.000 0.511 147 I N 2.922 123.512 120.570 0.034 0.000 2.365 147 I HA 0.430 4.599 4.170 -0.001 0.000 0.291 147 I C -2.591 173.567 176.117 0.069 0.000 1.004 147 I CA -2.799 58.526 61.300 0.041 0.000 1.311 147 I CB 0.723 38.750 38.000 0.044 0.000 1.401 147 I HN -0.115 nan 8.210 nan 0.000 0.491 148 P HA 0.071 nan 4.420 nan 0.000 0.265 148 P C -1.036 176.254 177.300 -0.016 0.000 1.193 148 P CA 0.489 63.580 63.100 -0.015 0.000 0.765 148 P CB 0.296 31.962 31.700 -0.055 0.000 0.823 149 H N -0.549 118.354 119.070 -0.279 0.000 3.046 149 H HA 0.553 5.108 4.556 -0.001 0.000 0.363 149 H C -1.484 173.569 175.328 -0.459 0.000 1.203 149 H CA -0.868 54.942 56.048 -0.397 0.000 1.169 149 H CB 0.718 30.173 29.762 -0.512 0.000 1.851 149 H HN 0.149 nan 8.280 nan 0.000 0.546 150 T N 2.749 117.049 114.554 -0.423 0.000 2.848 150 T HA 0.334 4.683 4.350 -0.001 0.000 0.285 150 T C -0.613 173.894 174.700 -0.321 0.000 0.995 150 T CA -0.556 61.298 62.100 -0.409 0.000 0.970 150 T CB 0.694 69.438 68.868 -0.207 0.000 0.976 150 T HN 0.292 nan 8.240 nan 0.000 0.441 151 F N 3.088 122.956 119.950 -0.137 0.000 2.404 151 F HA 0.383 4.909 4.527 -0.001 0.000 0.359 151 F C 0.402 176.200 175.800 -0.003 0.000 1.134 151 F CA -1.248 56.686 58.000 -0.110 0.000 1.160 151 F CB 0.019 38.887 39.000 -0.220 0.000 1.186 151 F HN 0.249 nan 8.300 nan 0.000 0.526 152 L N 4.137 125.482 121.223 0.204 0.000 2.312 152 L HA 0.349 4.688 4.340 -0.001 0.000 0.281 152 L C 0.023 177.020 176.870 0.212 0.000 1.070 152 L CA -0.516 54.428 54.840 0.172 0.000 0.805 152 L CB 1.299 43.427 42.059 0.116 0.000 1.174 152 L HN 0.571 nan 8.230 nan 0.000 0.434 153 H N 4.776 123.876 119.070 0.049 0.000 2.587 153 H HA 0.484 5.039 4.556 -0.001 0.000 0.325 153 H C -1.389 173.894 175.328 -0.074 0.000 1.012 153 H CA -0.802 55.177 56.048 -0.116 0.000 1.213 153 H CB 1.262 30.969 29.762 -0.093 0.000 1.431 153 H HN 0.449 nan 8.280 nan 0.000 0.492 154 L N 6.889 127.927 121.223 -0.309 0.000 2.329 154 L HA 0.460 4.799 4.340 -0.001 0.000 0.279 154 L C -0.337 176.450 176.870 -0.139 0.000 1.014 154 L CA -0.829 53.911 54.840 -0.168 0.000 0.814 154 L CB 2.120 44.084 42.059 -0.158 0.000 1.257 154 L HN 0.535 nan 8.230 nan 0.000 0.424 155 I N 2.290 122.881 120.570 0.035 0.000 2.530 155 I HA 0.397 4.566 4.170 -0.001 0.000 0.297 155 I C 0.184 176.401 176.117 0.168 0.000 1.011 155 I CA -0.777 60.590 61.300 0.111 0.000 1.107 155 I CB 2.028 39.997 38.000 -0.052 0.000 1.285 155 I HN 0.611 nan 8.210 nan 0.000 0.436 156 R N 5.581 126.058 120.500 -0.039 0.000 2.484 156 R HA 0.106 4.445 4.340 -0.001 0.000 0.293 156 R C -0.104 176.005 176.300 -0.318 0.000 1.023 156 R CA 0.047 55.776 56.100 -0.620 0.000 1.037 156 R CB 0.547 30.470 30.300 -0.628 0.000 0.951 156 R HN 0.562 nan 8.270 nan 0.000 0.418 157 K N 0.000 120.202 120.400 -0.330 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.184 56.287 -0.172 0.000 0.838 157 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543