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 1zye_1_D DATA FIRST_RESID 2 DATA SEQUENCE PAVTQHAPYF KGTAVVSGEF KEISLDDFKG KYLVLFFYPL DFTFVCPTEI DATA SEQUENCE IAFSDKASEF HDVNCEVVAV SVDSHFSHLA WINTPRKNGG LGHMNIALLS DATA SEQUENCE DLTKQISRDY GVLLEGPGLA LRGLFIIDPN GVIKHLSVND LPVGRSVEET DATA SEQUENCE LRLVKAFQFV EA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.320 177.300 0.033 0.000 1.155 2 P CA 0.000 63.022 63.100 -0.130 0.000 0.800 2 P CB 0.000 31.574 31.700 -0.210 0.000 0.726 3 A N -0.053 122.779 122.820 0.019 0.000 2.437 3 A HA 0.775 5.095 4.320 0.000 0.000 0.292 3 A C -0.576 177.029 177.584 0.035 0.000 1.173 3 A CA -0.723 51.340 52.037 0.043 0.000 0.785 3 A CB 1.601 20.611 19.000 0.016 0.000 1.351 3 A HN 0.054 nan 8.150 nan 0.000 0.431 4 V N 2.106 122.038 119.914 0.030 0.000 2.223 4 V HA 0.431 4.552 4.120 0.000 0.000 0.249 4 V C 0.451 176.546 176.094 0.002 0.000 1.233 4 V CA 0.975 63.290 62.300 0.025 0.000 1.131 4 V CB -1.127 30.716 31.823 0.034 0.000 1.298 4 V HN 1.302 nan 8.190 nan 0.000 0.498 5 T N 0.019 114.555 114.554 -0.029 0.000 5.388 5 T HA -0.053 4.297 4.350 0.000 0.000 0.287 5 T C -0.068 174.562 174.700 -0.117 0.000 1.869 5 T CA -0.562 61.500 62.100 -0.063 0.000 0.800 5 T CB -0.999 67.850 68.868 -0.032 0.000 0.472 5 T HN 0.537 nan 8.240 nan 0.000 0.233 6 Q N 0.777 120.513 119.800 -0.106 0.000 2.240 6 Q HA 0.515 4.856 4.340 0.000 0.000 0.260 6 Q C -0.572 175.323 176.000 -0.174 0.000 1.018 6 Q CA -1.041 54.682 55.803 -0.134 0.000 0.898 6 Q CB 1.201 29.915 28.738 -0.040 0.000 1.301 6 Q HN 0.462 nan 8.270 nan 0.000 0.469 7 H N 0.067 119.125 119.070 -0.020 0.000 2.732 7 H HA 0.215 4.771 4.556 0.000 0.000 0.351 7 H C -0.148 175.153 175.328 -0.045 0.000 1.090 7 H CA -0.019 56.018 56.048 -0.017 0.000 1.431 7 H CB 0.802 30.560 29.762 -0.007 0.000 1.447 7 H HN 0.686 nan 8.280 nan 0.000 0.582 8 A N 5.284 128.148 122.820 0.072 0.000 2.511 8 A HA 0.194 4.514 4.320 0.000 0.000 0.242 8 A C -1.940 175.627 177.584 -0.028 0.000 1.069 8 A CA -1.063 50.954 52.037 -0.033 0.000 0.763 8 A CB -0.390 18.682 19.000 0.119 0.000 1.001 8 A HN 0.449 nan 8.150 nan 0.000 0.498 9 P HA 0.087 nan 4.420 nan 0.000 0.269 9 P C -0.437 176.970 177.300 0.178 0.000 1.215 9 P CA 0.043 63.081 63.100 -0.103 0.000 0.780 9 P CB 0.191 31.701 31.700 -0.317 0.000 0.898 10 Y N 3.672 124.018 120.300 0.077 0.000 2.578 10 Y HA 0.293 4.844 4.550 0.001 0.000 0.339 10 Y C -0.141 175.913 175.900 0.256 0.000 1.231 10 Y CA 0.136 58.294 58.100 0.097 0.000 1.461 10 Y CB -0.064 38.407 38.460 0.019 0.000 1.323 10 Y HN 0.320 nan 8.280 nan 0.000 0.590 11 F N 3.566 123.073 119.950 -0.738 0.000 2.591 11 F HA 0.706 5.234 4.527 0.001 0.000 0.309 11 F C -1.557 173.756 175.800 -0.811 0.000 1.098 11 F CA -1.339 56.329 58.000 -0.553 0.000 0.937 11 F CB 1.603 40.479 39.000 -0.207 0.000 1.250 11 F HN 0.360 nan 8.300 nan 0.000 0.447 12 K N 1.822 122.064 120.400 -0.264 0.000 2.469 12 K HA 0.838 5.158 4.320 0.000 0.000 0.254 12 K C -0.994 175.628 176.600 0.036 0.000 0.939 12 K CA -1.086 55.117 56.287 -0.140 0.000 0.812 12 K CB 2.439 34.932 32.500 -0.013 0.000 1.301 12 K HN 1.257 nan 8.250 nan 0.000 0.433 13 G N 0.679 109.497 108.800 0.030 0.000 2.377 13 G HA2 0.117 4.077 3.960 0.000 0.000 0.297 13 G HA3 0.117 4.077 3.960 0.000 0.000 0.297 13 G C -1.364 173.511 174.900 -0.041 0.000 1.547 13 G CA -0.752 44.353 45.100 0.008 0.000 0.833 13 G HN 0.360 nan 8.290 nan 0.000 0.583 14 T N 0.975 115.449 114.554 -0.133 0.000 2.834 14 T HA 0.568 4.918 4.350 0.000 0.000 0.298 14 T C 0.586 175.188 174.700 -0.163 0.000 0.966 14 T CA 0.982 62.920 62.100 -0.272 0.000 1.141 14 T CB 1.037 69.451 68.868 -0.757 0.000 0.905 14 T HN 1.297 nan 8.240 nan 0.000 0.535 15 A N 2.940 125.714 122.820 -0.077 0.000 2.380 15 A HA 0.672 4.992 4.320 0.000 0.000 0.315 15 A C -0.177 177.461 177.584 0.090 0.000 1.101 15 A CA -0.761 51.287 52.037 0.018 0.000 0.771 15 A CB 1.283 20.305 19.000 0.036 0.000 1.287 15 A HN 0.634 nan 8.150 nan 0.000 0.436 16 V N 3.546 123.546 119.914 0.144 0.000 2.276 16 V HA 0.055 4.175 4.120 0.000 0.000 0.249 16 V C 1.294 177.443 176.094 0.092 0.000 1.160 16 V CA 0.100 62.518 62.300 0.198 0.000 1.042 16 V CB -0.193 31.767 31.823 0.228 0.000 1.224 16 V HN 0.736 nan 8.190 nan 0.000 0.496 17 V N 3.437 123.401 119.914 0.085 0.000 2.221 17 V HA -0.144 3.977 4.120 0.000 0.000 0.242 17 V C 1.870 177.988 176.094 0.040 0.000 1.041 17 V CA 2.315 64.647 62.300 0.055 0.000 0.995 17 V CB -0.078 31.774 31.823 0.048 0.000 0.635 17 V HN 0.811 nan 8.190 nan 0.000 0.448 18 S N -0.462 115.260 115.700 0.036 0.000 2.965 18 S HA 0.279 4.749 4.470 0.000 0.000 0.165 18 S C 1.515 176.137 174.600 0.037 0.000 0.735 18 S CA 0.419 58.641 58.200 0.037 0.000 0.985 18 S CB -0.196 63.022 63.200 0.030 0.000 0.675 18 S HN 0.551 nan 8.310 nan 0.000 0.592 19 G N 0.632 109.443 108.800 0.019 0.000 3.088 19 G HA2 0.285 4.245 3.960 0.000 0.000 0.217 19 G HA3 0.285 4.245 3.960 0.000 0.000 0.217 19 G C 0.052 174.904 174.900 -0.080 0.000 1.159 19 G CA -0.002 45.096 45.100 -0.003 0.000 0.760 19 G HN 0.373 nan 8.290 nan 0.000 0.550 20 E N -0.390 119.769 120.200 -0.069 0.000 2.235 20 E HA 0.504 4.855 4.350 0.000 0.000 0.265 20 E C -0.954 175.641 176.600 -0.008 0.000 0.940 20 E CA -0.978 55.330 56.400 -0.152 0.000 0.819 20 E CB 1.522 31.168 29.700 -0.089 0.000 1.206 20 E HN -0.003 nan 8.360 nan 0.000 0.409 21 F N 1.768 121.696 119.950 -0.036 0.000 2.443 21 F HA 0.375 4.902 4.527 0.000 0.000 0.353 21 F C 0.439 176.190 175.800 -0.081 0.000 1.101 21 F CA -0.321 57.625 58.000 -0.090 0.000 1.226 21 F CB 0.417 39.328 39.000 -0.149 0.000 1.140 21 F HN 0.181 nan 8.300 nan 0.000 0.557 22 K N 1.413 121.877 120.400 0.106 0.000 2.542 22 K HA 0.223 4.543 4.320 0.000 0.000 0.259 22 K C -1.066 175.526 176.600 -0.014 0.000 0.932 22 K CA -0.710 55.598 56.287 0.034 0.000 0.820 22 K CB 1.620 34.138 32.500 0.031 0.000 1.345 22 K HN 0.423 nan 8.250 nan 0.000 0.432 23 E N 3.725 123.911 120.200 -0.023 0.000 2.324 23 E HA 0.158 4.509 4.350 0.000 0.000 0.271 23 E C -0.322 176.266 176.600 -0.020 0.000 1.028 23 E CA 0.029 56.411 56.400 -0.031 0.000 0.890 23 E CB 0.441 30.127 29.700 -0.024 0.000 1.004 23 E HN 0.506 nan 8.360 nan 0.000 0.431 24 I N -0.324 120.244 120.570 -0.003 0.000 2.647 24 I HA 0.549 4.720 4.170 0.000 0.000 0.295 24 I C -0.199 175.894 176.117 -0.040 0.000 1.078 24 I CA -0.699 60.608 61.300 0.011 0.000 1.048 24 I CB 2.231 40.306 38.000 0.125 0.000 1.239 24 I HN 0.306 nan 8.210 nan 0.000 0.421 25 S N 4.718 120.324 115.700 -0.156 0.000 2.745 25 S HA 0.491 4.962 4.470 0.000 0.000 0.306 25 S C 0.420 174.632 174.600 -0.647 0.000 1.137 25 S CA -0.793 57.118 58.200 -0.483 0.000 0.900 25 S CB 1.792 64.838 63.200 -0.257 0.000 1.176 25 S HN 0.876 nan 8.310 nan 0.000 0.520 26 L N 0.999 121.542 121.223 -1.133 0.000 2.083 26 L HA -0.010 4.330 4.340 0.000 0.000 0.209 26 L C 1.633 178.484 176.870 -0.031 0.000 1.083 26 L CA 2.081 56.552 54.840 -0.615 0.000 0.752 26 L CB -1.031 40.744 42.059 -0.473 0.000 0.899 26 L HN 0.754 nan 8.230 nan 0.000 0.433 27 D N -0.062 120.335 120.400 -0.006 0.000 2.158 27 D HA -0.209 4.431 4.640 0.000 0.000 0.197 27 D C 1.492 177.763 176.300 -0.049 0.000 0.995 27 D CA 1.501 55.517 54.000 0.026 0.000 0.846 27 D CB -0.352 40.476 40.800 0.047 0.000 0.941 27 D HN 0.442 nan 8.370 nan 0.000 0.456 28 D N -0.409 119.893 120.400 -0.163 0.000 2.354 28 D HA -0.123 4.517 4.640 0.000 0.000 0.216 28 D C 1.136 177.073 176.300 -0.604 0.000 0.970 28 D CA 0.510 54.266 54.000 -0.406 0.000 0.905 28 D CB -0.326 40.117 40.800 -0.595 0.000 0.903 28 D HN 0.345 nan 8.370 nan 0.000 0.508 29 F N -0.047 119.880 119.950 -0.037 0.000 2.682 29 F HA 0.199 4.726 4.527 0.000 0.000 0.308 29 F C 0.997 176.796 175.800 -0.001 0.000 1.093 29 F CA -0.810 57.188 58.000 -0.003 0.000 1.244 29 F CB 0.107 39.117 39.000 0.016 0.000 1.052 29 F HN -0.361 nan 8.300 nan 0.000 0.573 30 K N 0.900 121.365 120.400 0.107 0.000 2.586 30 K HA 0.185 4.505 4.320 0.000 0.000 0.280 30 K C 1.376 178.009 176.600 0.054 0.000 0.972 30 K CA 1.303 57.628 56.287 0.063 0.000 1.040 30 K CB -0.072 32.444 32.500 0.027 0.000 0.870 30 K HN 0.414 nan 8.250 nan 0.000 0.497 31 G N 2.565 111.391 108.800 0.044 0.000 2.175 31 G HA2 -0.335 3.625 3.960 0.000 0.000 0.265 31 G HA3 -0.335 3.625 3.960 0.000 0.000 0.265 31 G C -0.466 174.482 174.900 0.080 0.000 0.979 31 G CA 1.138 46.267 45.100 0.049 0.000 0.663 31 G HN 0.582 nan 8.290 nan 0.000 0.533 32 K N -1.232 119.227 120.400 0.099 0.000 2.444 32 K HA 0.591 4.911 4.320 0.000 0.000 0.252 32 K C -1.000 175.678 176.600 0.130 0.000 0.993 32 K CA -1.154 55.235 56.287 0.170 0.000 0.847 32 K CB 1.491 34.121 32.500 0.217 0.000 1.340 32 K HN 0.013 nan 8.250 nan 0.000 0.446 33 Y N 1.295 121.680 120.300 0.142 0.000 2.335 33 Y HA 0.235 4.785 4.550 0.001 0.000 0.331 33 Y C 0.016 175.982 175.900 0.110 0.000 1.094 33 Y CA -0.226 57.952 58.100 0.129 0.000 1.253 33 Y CB 0.666 39.212 38.460 0.142 0.000 1.203 33 Y HN 0.228 nan 8.280 nan 0.000 0.508 34 L N 4.565 125.874 121.223 0.144 0.000 2.349 34 L HA 0.556 4.896 4.340 0.000 0.000 0.278 34 L C -1.370 175.507 176.870 0.011 0.000 0.996 34 L CA -0.918 53.914 54.840 -0.015 0.000 0.825 34 L CB 1.155 43.115 42.059 -0.165 0.000 1.243 34 L HN 0.349 nan 8.230 nan 0.000 0.412 35 V N 6.148 126.030 119.914 -0.053 0.000 2.288 35 V HA 0.191 4.312 4.120 0.000 0.000 0.266 35 V C 0.029 176.043 176.094 -0.133 0.000 1.048 35 V CA -0.443 61.829 62.300 -0.046 0.000 0.842 35 V CB 1.181 32.938 31.823 -0.109 0.000 1.064 35 V HN 0.475 nan 8.190 nan 0.000 0.472 36 L N 7.617 128.781 121.223 -0.099 0.000 2.290 36 L HA 0.648 4.988 4.340 0.000 0.000 0.284 36 L C -0.579 176.246 176.870 -0.075 0.000 1.078 36 L CA 0.127 54.807 54.840 -0.266 0.000 0.815 36 L CB 0.527 42.349 42.059 -0.395 0.000 1.162 36 L HN 0.557 nan 8.230 nan 0.000 0.435 37 F N 3.646 123.309 119.950 -0.478 0.000 2.591 37 F HA 0.692 5.219 4.527 0.000 0.000 0.309 37 F C -1.749 173.839 175.800 -0.352 0.000 1.098 37 F CA -1.401 56.432 58.000 -0.279 0.000 0.937 37 F CB 0.827 39.657 39.000 -0.284 0.000 1.250 37 F HN 0.225 nan 8.300 nan 0.000 0.447 38 F N 3.707 123.619 119.950 -0.064 0.000 2.422 38 F HA 0.611 5.138 4.527 0.000 0.000 0.333 38 F C -0.440 175.408 175.800 0.079 0.000 1.095 38 F CA -0.887 57.034 58.000 -0.132 0.000 1.038 38 F CB 1.460 40.414 39.000 -0.077 0.000 1.156 38 F HN 0.604 nan 8.300 nan 0.000 0.483 39 Y N 1.398 121.707 120.300 0.015 0.000 2.570 39 Y HA 0.665 5.215 4.550 0.000 0.000 0.345 39 Y C -2.671 173.276 175.900 0.078 0.000 1.014 39 Y CA -3.381 54.773 58.100 0.090 0.000 1.063 39 Y CB 0.486 39.004 38.460 0.095 0.000 1.272 39 Y HN 0.235 nan 8.280 nan 0.000 0.477 40 P HA -0.084 nan 4.420 nan 0.000 0.205 40 P C -0.616 176.609 177.300 -0.125 0.000 1.181 40 P CA 1.622 64.714 63.100 -0.013 0.000 0.933 40 P CB 0.316 32.049 31.700 0.054 0.000 0.775 41 L N -2.012 119.184 121.223 -0.046 0.000 2.409 41 L HA 0.365 4.705 4.340 0.000 0.000 0.262 41 L C -0.402 176.430 176.870 -0.063 0.000 0.992 41 L CA -1.234 53.543 54.840 -0.104 0.000 0.817 41 L CB 1.780 43.771 42.059 -0.114 0.000 1.350 41 L HN -0.178 nan 8.230 nan 0.000 0.411 42 D N 1.164 121.442 120.400 -0.204 0.000 2.400 42 D HA 0.161 4.801 4.640 0.000 0.000 0.238 42 D C 0.230 175.849 176.300 -1.135 0.000 1.157 42 D CA 0.582 54.040 54.000 -0.902 0.000 0.889 42 D CB 0.314 40.662 40.800 -0.753 0.000 1.199 42 D HN 0.405 nan 8.370 nan 0.000 0.436 43 F N -2.039 116.774 119.950 -1.895 0.000 2.988 43 F HA -0.250 4.277 4.527 0.001 0.000 0.287 43 F C 0.946 176.399 175.800 -0.579 0.000 0.781 43 F CA 0.712 58.124 58.000 -0.980 0.000 1.221 43 F CB -2.711 35.917 39.000 -0.621 0.000 1.392 43 F HN 0.237 nan 8.300 nan 0.000 0.425 44 T N -2.824 111.502 114.554 -0.380 0.000 2.907 44 T HA 0.574 4.925 4.350 0.000 0.000 0.284 44 T C 1.018 175.633 174.700 -0.143 0.000 1.004 44 T CA -0.559 61.289 62.100 -0.420 0.000 1.063 44 T CB 1.084 69.826 68.868 -0.211 0.000 0.992 44 T HN -0.027 nan 8.240 nan 0.000 0.483 45 F N 1.002 121.041 119.950 0.149 0.000 2.234 45 F HA 0.035 4.562 4.527 0.001 0.000 0.299 45 F C 2.359 178.255 175.800 0.161 0.000 1.087 45 F CA 0.150 58.245 58.000 0.158 0.000 1.340 45 F CB -1.323 37.743 39.000 0.111 0.000 1.031 45 F HN 0.389 nan 8.300 nan 0.000 0.500 46 V N -2.122 117.943 119.914 0.252 0.000 2.591 46 V HA -0.201 3.919 4.120 0.000 0.000 0.249 46 V C 2.330 178.539 176.094 0.192 0.000 1.053 46 V CA 1.254 63.673 62.300 0.198 0.000 1.068 46 V CB -0.925 30.991 31.823 0.156 0.000 0.689 46 V HN 0.528 nan 8.190 nan 0.000 0.462 47 C N 0.796 120.238 119.300 0.238 0.000 2.485 47 C HA 0.083 4.543 4.460 0.000 0.000 0.277 47 C C 0.814 175.900 174.990 0.161 0.000 1.376 47 C CA 0.969 60.140 59.018 0.254 0.000 1.759 47 C CB -1.152 26.831 27.740 0.406 0.000 1.970 47 C HN 0.513 nan 8.230 nan 0.000 0.509 48 P HA -0.096 nan 4.420 nan 0.000 0.218 48 P C 1.588 178.835 177.300 -0.089 0.000 1.152 48 P CA 2.384 65.439 63.100 -0.076 0.000 0.826 48 P CB -0.465 31.240 31.700 0.008 0.000 0.790 49 T N -1.283 113.273 114.554 0.003 0.000 2.708 49 T HA -0.210 4.140 4.350 0.000 0.000 0.266 49 T C 1.967 176.662 174.700 -0.009 0.000 1.037 49 T CA 1.448 63.546 62.100 -0.003 0.000 1.146 49 T CB -0.993 67.890 68.868 0.026 0.000 0.865 49 T HN 0.128 nan 8.240 nan 0.000 0.435 50 E N 0.556 120.770 120.200 0.023 0.000 2.077 50 E HA -0.116 4.235 4.350 0.000 0.000 0.193 50 E C 2.272 178.929 176.600 0.096 0.000 0.989 50 E CA 1.497 57.927 56.400 0.050 0.000 0.800 50 E CB -0.291 29.465 29.700 0.093 0.000 0.746 50 E HN 0.746 nan 8.360 nan 0.000 0.452 51 I N 0.653 121.240 120.570 0.029 0.000 2.202 51 I HA -0.270 3.900 4.170 0.000 0.000 0.242 51 I C 2.551 178.668 176.117 0.001 0.000 1.091 51 I CA 0.821 62.131 61.300 0.018 0.000 1.368 51 I CB -0.302 37.530 38.000 -0.281 0.000 1.058 51 I HN 0.129 nan 8.210 nan 0.000 0.410 52 I N 1.107 121.622 120.570 -0.091 0.000 2.118 52 I HA -0.362 3.808 4.170 0.000 0.000 0.241 52 I C 2.889 178.990 176.117 -0.027 0.000 1.070 52 I CA 1.573 62.823 61.300 -0.084 0.000 1.327 52 I CB -0.468 37.473 38.000 -0.098 0.000 1.034 52 I HN 0.233 nan 8.210 nan 0.000 0.405 53 A N 0.666 123.467 122.820 -0.032 0.000 1.896 53 A HA -0.301 4.019 4.320 0.000 0.000 0.220 53 A C 2.142 179.673 177.584 -0.088 0.000 1.206 53 A CA 2.128 54.118 52.037 -0.077 0.000 0.647 53 A CB -1.298 17.624 19.000 -0.131 0.000 0.828 53 A HN 0.387 nan 8.150 nan 0.000 0.455 54 F N -0.198 119.701 119.950 -0.086 0.000 2.134 54 F HA -0.127 4.401 4.527 0.000 0.000 0.299 54 F C 3.003 178.791 175.800 -0.020 0.000 1.097 54 F CA 1.620 59.571 58.000 -0.082 0.000 1.264 54 F CB -0.465 38.407 39.000 -0.214 0.000 1.001 54 F HN 0.258 nan 8.300 nan 0.000 0.479 55 S N -0.133 115.651 115.700 0.140 0.000 2.370 55 S HA -0.208 4.262 4.470 0.000 0.000 0.226 55 S C 1.756 176.394 174.600 0.063 0.000 1.033 55 S CA 1.857 60.091 58.200 0.057 0.000 1.011 55 S CB -0.442 62.734 63.200 -0.040 0.000 0.852 55 S HN 0.296 nan 8.310 nan 0.000 0.457 56 D N 1.584 122.013 120.400 0.048 0.000 2.088 56 D HA -0.071 4.569 4.640 0.000 0.000 0.196 56 D C 1.692 178.045 176.300 0.088 0.000 0.983 56 D CA 1.078 55.108 54.000 0.048 0.000 0.846 56 D CB -0.436 40.372 40.800 0.014 0.000 0.992 56 D HN 0.409 nan 8.370 nan 0.000 0.448 57 K N 1.328 121.782 120.400 0.091 0.000 2.640 57 K HA 0.063 4.384 4.320 0.000 0.000 0.193 57 K C 1.689 178.487 176.600 0.331 0.000 1.036 57 K CA 0.357 56.726 56.287 0.137 0.000 0.962 57 K CB -0.205 32.341 32.500 0.076 0.000 0.791 57 K HN 0.083 nan 8.250 nan 0.000 0.491 58 A N 2.327 125.342 122.820 0.325 0.000 1.884 58 A HA -0.279 4.041 4.320 0.000 0.000 0.219 58 A C 2.499 180.482 177.584 0.665 0.000 1.197 58 A CA 2.558 54.870 52.037 0.458 0.000 0.637 58 A CB -0.763 18.444 19.000 0.345 0.000 0.827 58 A HN 0.506 nan 8.150 nan 0.000 0.450 59 S N -0.282 115.659 115.700 0.402 0.000 2.370 59 S HA -0.261 4.210 4.470 0.000 0.000 0.226 59 S C 1.726 176.494 174.600 0.279 0.000 1.033 59 S CA 1.561 59.946 58.200 0.309 0.000 1.011 59 S CB -0.613 62.642 63.200 0.092 0.000 0.852 59 S HN 0.651 nan 8.310 nan 0.000 0.457 60 E N 0.688 120.983 120.200 0.159 0.000 2.086 60 E HA -0.157 4.193 4.350 0.000 0.000 0.200 60 E C 1.647 178.229 176.600 -0.030 0.000 1.012 60 E CA 1.907 58.303 56.400 -0.007 0.000 0.812 60 E CB -0.357 29.248 29.700 -0.158 0.000 0.743 60 E HN 0.678 nan 8.360 nan 0.000 0.453 61 F N -0.372 119.627 119.950 0.081 0.000 2.102 61 F HA -0.162 4.365 4.527 0.000 0.000 0.298 61 F C 2.310 178.112 175.800 0.003 0.000 1.105 61 F CA 1.668 59.680 58.000 0.020 0.000 1.239 61 F CB -0.532 38.461 39.000 -0.011 0.000 0.991 61 F HN 0.123 nan 8.300 nan 0.000 0.474 62 H N -0.191 119.034 119.070 0.259 0.000 2.319 62 H HA -0.180 4.376 4.556 0.001 0.000 0.297 62 H C 1.877 177.275 175.328 0.117 0.000 1.097 62 H CA 1.861 58.013 56.048 0.174 0.000 1.285 62 H CB -0.570 29.276 29.762 0.139 0.000 1.368 62 H HN 0.109 nan 8.280 nan 0.000 0.495 63 D N 0.058 120.580 120.400 0.202 0.000 2.116 63 D HA -0.138 4.502 4.640 0.000 0.000 0.193 63 D C 1.820 178.158 176.300 0.063 0.000 0.998 63 D CA 1.723 55.783 54.000 0.100 0.000 0.836 63 D CB -0.544 40.287 40.800 0.051 0.000 0.951 63 D HN 0.404 nan 8.370 nan 0.000 0.449 64 V N -0.735 119.202 119.914 0.039 0.000 3.544 64 V HA 0.130 4.250 4.120 0.000 0.000 0.304 64 V C 0.318 176.439 176.094 0.045 0.000 1.256 64 V CA 0.272 62.574 62.300 0.002 0.000 1.232 64 V CB -1.375 30.406 31.823 -0.070 0.000 1.065 64 V HN 0.208 nan 8.190 nan 0.000 0.423 65 N N -0.892 117.871 118.700 0.106 0.000 2.738 65 N HA -0.232 4.508 4.740 0.000 0.000 0.249 65 N C -0.754 174.886 175.510 0.216 0.000 1.047 65 N CA 0.998 54.142 53.050 0.156 0.000 0.707 65 N CB -1.804 36.779 38.487 0.160 0.000 0.937 65 N HN 0.834 nan 8.380 nan 0.000 0.545 66 C N 1.315 120.724 119.300 0.182 0.000 2.397 66 C HA 0.514 4.974 4.460 0.000 0.000 0.325 66 C C -0.248 174.777 174.990 0.058 0.000 1.201 66 C CA -0.848 58.306 59.018 0.227 0.000 1.377 66 C CB 0.678 28.624 27.740 0.345 0.000 2.038 66 C HN 0.395 nan 8.230 nan 0.000 0.457 67 E N 2.843 123.095 120.200 0.087 0.000 2.349 67 E HA 0.432 4.782 4.350 0.000 0.000 0.265 67 E C -0.690 175.837 176.600 -0.121 0.000 1.064 67 E CA -0.128 56.277 56.400 0.009 0.000 0.886 67 E CB 1.663 31.552 29.700 0.315 0.000 1.036 67 E HN 0.534 nan 8.360 nan 0.000 0.413 68 V N 2.546 122.360 119.914 -0.167 0.000 2.409 68 V HA 0.211 4.331 4.120 0.000 0.000 0.290 68 V C -0.498 175.500 176.094 -0.160 0.000 1.017 68 V CA -0.840 61.315 62.300 -0.241 0.000 0.841 68 V CB 1.864 33.474 31.823 -0.355 0.000 1.003 68 V HN 0.428 nan 8.190 nan 0.000 0.426 69 V N 5.156 124.925 119.914 -0.241 0.000 2.417 69 V HA 0.951 5.071 4.120 0.000 0.000 0.291 69 V C 0.355 176.159 176.094 -0.483 0.000 1.024 69 V CA -0.117 62.010 62.300 -0.288 0.000 0.861 69 V CB 1.457 33.118 31.823 -0.269 0.000 0.985 69 V HN 1.031 nan 8.190 nan 0.000 0.436 70 A N 5.407 127.865 122.820 -0.603 0.000 2.286 70 A HA 0.859 5.179 4.320 0.000 0.000 0.286 70 A C -0.260 176.867 177.584 -0.762 0.000 1.097 70 A CA -0.007 51.333 52.037 -1.162 0.000 0.821 70 A CB 1.542 19.937 19.000 -1.008 0.000 1.076 70 A HN 2.071 nan 8.150 nan 0.000 0.490 71 V N 0.913 120.358 119.914 -0.782 0.000 3.048 71 V HA 0.798 4.918 4.120 0.000 0.000 0.303 71 V C -0.465 175.247 176.094 -0.636 0.000 1.214 71 V CA 0.505 62.419 62.300 -0.643 0.000 0.984 71 V CB 2.175 33.443 31.823 -0.924 0.000 1.054 71 V HN 2.035 nan 8.190 nan 0.000 0.430 72 S N 3.426 118.821 115.700 -0.510 0.000 2.656 72 S HA 0.484 4.954 4.470 0.000 0.000 0.273 72 S C 0.510 174.979 174.600 -0.218 0.000 1.168 72 S CA 0.022 57.904 58.200 -0.531 0.000 0.817 72 S CB 1.141 63.667 63.200 -1.124 0.000 1.146 72 S HN 2.104 nan 8.310 nan 0.000 0.475 73 V N -1.290 118.512 119.914 -0.186 0.000 3.444 73 V HA 0.199 4.319 4.120 0.000 0.000 0.271 73 V C 0.285 176.295 176.094 -0.141 0.000 1.188 73 V CA 0.580 62.809 62.300 -0.118 0.000 1.168 73 V CB -1.380 30.392 31.823 -0.086 0.000 0.810 73 V HN 0.723 nan 8.190 nan 0.000 0.500 74 D N 2.399 122.679 120.400 -0.200 0.000 2.357 74 D HA 0.194 4.834 4.640 0.000 0.000 0.242 74 D C 0.632 176.702 176.300 -0.382 0.000 1.153 74 D CA 0.867 54.703 54.000 -0.274 0.000 0.918 74 D CB 1.503 42.122 40.800 -0.301 0.000 1.181 74 D HN 0.618 nan 8.370 nan 0.000 0.435 75 S N 0.832 116.357 115.700 -0.290 0.000 2.572 75 S HA -0.051 4.419 4.470 0.000 0.000 0.279 75 S C 1.466 175.799 174.600 -0.445 0.000 1.341 75 S CA -0.442 57.592 58.200 -0.278 0.000 1.043 75 S CB 0.574 63.684 63.200 -0.150 0.000 0.887 75 S HN 0.561 nan 8.310 nan 0.000 0.516 76 H N 1.522 120.366 119.070 -0.376 0.000 2.521 76 H HA -0.060 4.496 4.556 0.001 0.000 0.286 76 H C 1.116 176.227 175.328 -0.361 0.000 1.034 76 H CA 1.023 56.821 56.048 -0.416 0.000 1.278 76 H CB -0.637 28.742 29.762 -0.638 0.000 1.386 76 H HN 0.664 nan 8.280 nan 0.000 0.567 77 F N 2.024 121.698 119.950 -0.460 0.000 2.075 77 F HA -0.143 4.385 4.527 0.000 0.000 0.297 77 F C 2.962 178.802 175.800 0.067 0.000 1.113 77 F CA 1.244 59.194 58.000 -0.084 0.000 1.218 77 F CB -0.588 38.323 39.000 -0.148 0.000 0.984 77 F HN 0.090 nan 8.300 nan 0.000 0.472 78 S N -1.105 114.687 115.700 0.153 0.000 2.387 78 S HA -0.225 4.246 4.470 0.000 0.000 0.230 78 S C 1.885 176.640 174.600 0.260 0.000 1.035 78 S CA 1.226 59.552 58.200 0.209 0.000 1.014 78 S CB -0.438 62.796 63.200 0.058 0.000 0.836 78 S HN 0.348 nan 8.310 nan 0.000 0.466 79 H N 0.659 119.824 119.070 0.158 0.000 2.267 79 H HA -0.028 4.528 4.556 0.000 0.000 0.297 79 H C 2.130 177.601 175.328 0.238 0.000 1.080 79 H CA 1.308 57.464 56.048 0.181 0.000 1.278 79 H CB -1.089 28.757 29.762 0.139 0.000 1.365 79 H HN 0.212 nan 8.280 nan 0.000 0.489 80 L N 0.865 122.331 121.223 0.405 0.000 1.978 80 L HA -0.221 4.119 4.340 0.000 0.000 0.218 80 L C 2.562 179.636 176.870 0.341 0.000 1.075 80 L CA 2.176 57.228 54.840 0.354 0.000 0.767 80 L CB -1.353 40.953 42.059 0.413 0.000 0.890 80 L HN 0.302 nan 8.230 nan 0.000 0.434 81 A N -1.720 121.337 122.820 0.394 0.000 1.971 81 A HA -0.323 3.997 4.320 0.000 0.000 0.222 81 A C 2.157 180.090 177.584 0.581 0.000 1.182 81 A CA 2.268 54.576 52.037 0.453 0.000 0.649 81 A CB -1.392 17.907 19.000 0.499 0.000 0.818 81 A HN 0.739 nan 8.150 nan 0.000 0.458 82 W N 0.146 121.591 121.300 0.242 0.000 2.441 82 W HA -0.006 4.654 4.660 0.000 0.000 0.302 82 W C 2.017 178.576 176.519 0.067 0.000 1.191 82 W CA 0.800 58.161 57.345 0.026 0.000 1.327 82 W CB -0.845 28.359 29.460 -0.427 0.000 1.128 82 W HN 0.328 nan 8.180 nan 0.000 0.522 83 I N 1.331 122.019 120.570 0.196 0.000 2.145 83 I HA -0.436 3.734 4.170 0.000 0.000 0.244 83 I C 1.630 177.818 176.117 0.118 0.000 1.075 83 I CA 1.813 63.155 61.300 0.070 0.000 1.332 83 I CB -0.739 37.308 38.000 0.078 0.000 1.033 83 I HN -0.054 nan 8.210 nan 0.000 0.410 84 N N 0.177 118.991 118.700 0.190 0.000 2.521 84 N HA -0.008 4.732 4.740 0.000 0.000 0.188 84 N C 0.112 175.739 175.510 0.195 0.000 1.146 84 N CA 0.463 53.617 53.050 0.174 0.000 0.893 84 N CB -0.182 38.409 38.487 0.174 0.000 0.975 84 N HN 0.272 nan 8.380 nan 0.000 0.451 85 T N 2.717 117.424 114.554 0.255 0.000 2.771 85 T HA 0.286 4.637 4.350 0.000 0.000 0.291 85 T C -2.507 172.288 174.700 0.158 0.000 0.954 85 T CA -1.317 60.938 62.100 0.258 0.000 1.045 85 T CB 1.792 70.925 68.868 0.442 0.000 0.917 85 T HN -0.054 nan 8.240 nan 0.000 0.484 86 P HA 0.222 nan 4.420 nan 0.000 0.268 86 P C 0.766 178.114 177.300 0.080 0.000 1.204 86 P CA -0.301 62.850 63.100 0.084 0.000 0.768 86 P CB 0.667 32.413 31.700 0.077 0.000 0.842 87 R N 2.817 123.342 120.500 0.043 0.000 2.119 87 R HA -0.243 4.098 4.340 0.000 0.000 0.246 87 R C 2.059 178.394 176.300 0.058 0.000 1.146 87 R CA 1.637 57.753 56.100 0.027 0.000 0.962 87 R CB -0.411 29.889 30.300 0.000 0.000 0.863 87 R HN 0.509 nan 8.270 nan 0.000 0.442 88 K N 0.905 121.338 120.400 0.056 0.000 2.117 88 K HA -0.209 4.111 4.320 0.000 0.000 0.215 88 K C 0.256 176.905 176.600 0.082 0.000 1.053 88 K CA 2.016 58.339 56.287 0.060 0.000 0.935 88 K CB -0.196 32.335 32.500 0.052 0.000 0.719 88 K HN 0.356 nan 8.250 nan 0.000 0.460 89 N N -0.466 118.299 118.700 0.107 0.000 2.671 89 N HA 0.115 4.856 4.740 0.000 0.000 0.303 89 N C 0.571 176.204 175.510 0.204 0.000 1.351 89 N CA 0.627 53.758 53.050 0.135 0.000 0.991 89 N CB 1.135 39.697 38.487 0.125 0.000 1.307 89 N HN 0.447 nan 8.380 nan 0.000 0.512 90 G N -0.291 108.634 108.800 0.208 0.000 2.212 90 G HA2 -0.274 3.687 3.960 0.000 0.000 0.266 90 G HA3 -0.274 3.687 3.960 0.000 0.000 0.266 90 G C 0.547 175.684 174.900 0.395 0.000 0.978 90 G CA 0.144 45.427 45.100 0.304 0.000 0.632 90 G HN 0.665 nan 8.290 nan 0.000 0.537 91 G N -0.979 108.002 108.800 0.301 0.000 2.553 91 G HA2 0.564 4.524 3.960 0.000 0.000 0.278 91 G HA3 0.564 4.524 3.960 0.000 0.000 0.278 91 G C 1.168 175.893 174.900 -0.292 0.000 1.349 91 G CA -0.071 45.143 45.100 0.190 0.000 1.037 91 G HN 0.436 nan 8.290 nan 0.000 0.508 92 L N -0.092 120.798 121.223 -0.555 0.000 2.253 92 L HA 0.254 4.594 4.340 0.000 0.000 0.205 92 L C 1.914 178.644 176.870 -0.232 0.000 1.078 92 L CA 0.839 55.350 54.840 -0.549 0.000 0.805 92 L CB -0.784 40.851 42.059 -0.706 0.000 0.963 92 L HN 0.961 nan 8.230 nan 0.000 0.459 93 G N -0.111 108.627 108.800 -0.104 0.000 2.601 93 G HA2 -0.390 3.570 3.960 0.000 0.000 0.252 93 G HA3 -0.390 3.570 3.960 0.000 0.000 0.252 93 G C -0.218 174.686 174.900 0.008 0.000 1.294 93 G CA 0.292 45.387 45.100 -0.008 0.000 0.912 93 G HN 0.514 nan 8.290 nan 0.000 0.574 94 H N -0.516 118.536 119.070 -0.031 0.000 3.115 94 H HA 0.409 4.965 4.556 0.000 0.000 0.324 94 H C 0.490 175.794 175.328 -0.040 0.000 1.007 94 H CA 1.310 57.343 56.048 -0.024 0.000 1.385 94 H CB 0.332 30.085 29.762 -0.015 0.000 1.351 94 H HN 0.703 nan 8.280 nan 0.000 0.592 95 M N 4.534 123.753 119.600 -0.634 0.000 2.259 95 M HA 0.278 4.758 4.480 0.000 0.000 0.304 95 M C -0.067 175.909 176.300 -0.539 0.000 1.019 95 M CA -0.242 54.777 55.300 -0.469 0.000 0.922 95 M CB 1.476 33.929 32.600 -0.244 0.000 1.600 95 M HN 0.698 nan 8.290 nan 0.000 0.433 96 N N 3.633 122.141 118.700 -0.321 0.000 2.373 96 N HA 0.210 4.950 4.740 0.000 0.000 0.181 96 N C -0.148 175.369 175.510 0.012 0.000 1.082 96 N CA 0.456 53.426 53.050 -0.133 0.000 0.885 96 N CB 0.159 38.630 38.487 -0.027 0.000 0.977 96 N HN 0.689 nan 8.380 nan 0.000 0.462 97 I N -1.815 118.748 120.570 -0.012 0.000 2.525 97 I HA 0.624 4.794 4.170 0.000 0.000 0.301 97 I C 0.135 176.237 176.117 -0.025 0.000 0.992 97 I CA -1.306 60.007 61.300 0.022 0.000 1.162 97 I CB 1.560 39.563 38.000 0.005 0.000 1.332 97 I HN -0.274 nan 8.210 nan 0.000 0.458 98 A N 5.170 127.993 122.820 0.004 0.000 2.531 98 A HA 0.403 4.723 4.320 0.000 0.000 0.236 98 A C -0.464 177.051 177.584 -0.116 0.000 1.062 98 A CA 0.016 52.044 52.037 -0.015 0.000 0.760 98 A CB 0.022 19.058 19.000 0.060 0.000 0.995 98 A HN 0.607 nan 8.150 nan 0.000 0.501 99 L N 3.038 124.190 121.223 -0.118 0.000 2.301 99 L HA 0.351 4.691 4.340 0.000 0.000 0.278 99 L C -0.347 176.434 176.870 -0.148 0.000 1.022 99 L CA -0.220 54.474 54.840 -0.242 0.000 0.854 99 L CB 1.086 42.941 42.059 -0.341 0.000 1.226 99 L HN 0.702 nan 8.230 nan 0.000 0.429 100 L N 2.820 123.939 121.223 -0.174 0.000 2.331 100 L HA 0.451 4.792 4.340 0.000 0.000 0.278 100 L C 0.459 177.373 176.870 0.072 0.000 1.106 100 L CA 0.488 55.284 54.840 -0.074 0.000 0.824 100 L CB 1.407 43.344 42.059 -0.205 0.000 1.142 100 L HN 0.596 nan 8.230 nan 0.000 0.443 101 S N 2.875 118.650 115.700 0.126 0.000 2.499 101 S HA 0.279 4.749 4.470 0.000 0.000 0.279 101 S C -0.254 174.340 174.600 -0.009 0.000 1.219 101 S CA -0.575 57.675 58.200 0.084 0.000 1.062 101 S CB 0.445 63.666 63.200 0.035 0.000 0.978 101 S HN 0.696 nan 8.310 nan 0.000 0.489 102 D N 5.031 125.407 120.400 -0.041 0.000 2.863 102 D HA 0.211 4.851 4.640 0.000 0.000 0.323 102 D C 1.212 177.490 176.300 -0.037 0.000 1.286 102 D CA -0.300 53.677 54.000 -0.038 0.000 0.921 102 D CB -0.284 40.496 40.800 -0.034 0.000 1.024 102 D HN 0.569 nan 8.370 nan 0.000 0.505 103 L N 0.478 121.683 121.223 -0.030 0.000 2.042 103 L HA -0.171 4.169 4.340 0.000 0.000 0.210 103 L C 1.924 178.783 176.870 -0.018 0.000 1.076 103 L CA 1.838 56.659 54.840 -0.032 0.000 0.749 103 L CB -0.341 41.712 42.059 -0.009 0.000 0.893 103 L HN 0.381 nan 8.230 nan 0.000 0.432 104 T N -4.227 110.327 114.554 -0.001 0.000 3.163 104 T HA -0.090 4.260 4.350 0.000 0.000 0.260 104 T C 1.132 175.834 174.700 0.003 0.000 1.156 104 T CA 0.530 62.634 62.100 0.006 0.000 1.072 104 T CB -0.066 68.814 68.868 0.020 0.000 0.937 104 T HN 0.330 nan 8.240 nan 0.000 0.528 105 K N -0.653 119.745 120.400 -0.003 0.000 3.495 105 K HA -0.262 4.058 4.320 0.000 0.000 0.315 105 K C 1.556 178.166 176.600 0.016 0.000 1.301 105 K CA 1.100 57.386 56.287 -0.002 0.000 0.985 105 K CB -1.086 31.407 32.500 -0.013 0.000 1.244 105 K HN 0.255 nan 8.250 nan 0.000 0.433 106 Q N 0.407 120.225 119.800 0.030 0.000 2.124 106 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 106 Q C 1.913 177.962 176.000 0.083 0.000 0.977 106 Q CA 1.624 57.457 55.803 0.050 0.000 0.850 106 Q CB -0.002 28.771 28.738 0.057 0.000 0.901 106 Q HN 0.562 nan 8.270 nan 0.000 0.429 107 I N -0.033 120.594 120.570 0.095 0.000 2.202 107 I HA -0.240 3.931 4.170 0.000 0.000 0.242 107 I C 2.174 178.405 176.117 0.190 0.000 1.091 107 I CA 0.945 62.338 61.300 0.154 0.000 1.368 107 I CB -0.275 37.754 38.000 0.049 0.000 1.058 107 I HN 0.021 nan 8.210 nan 0.000 0.410 108 S N 0.301 116.078 115.700 0.129 0.000 2.400 108 S HA -0.221 4.249 4.470 0.000 0.000 0.232 108 S C 2.030 176.575 174.600 -0.091 0.000 1.025 108 S CA 1.291 59.444 58.200 -0.078 0.000 0.993 108 S CB -0.391 62.780 63.200 -0.049 0.000 0.808 108 S HN 0.364 nan 8.310 nan 0.000 0.478 109 R N 1.209 121.703 120.500 -0.011 0.000 2.066 109 R HA -0.100 4.240 4.340 0.000 0.000 0.232 109 R C 1.298 177.594 176.300 -0.006 0.000 1.131 109 R CA 1.682 57.774 56.100 -0.013 0.000 0.955 109 R CB -0.226 30.075 30.300 0.002 0.000 0.851 109 R HN 0.217 nan 8.270 nan 0.000 0.432 110 D N -0.536 119.888 120.400 0.040 0.000 2.219 110 D HA -0.156 4.484 4.640 0.000 0.000 0.205 110 D C 1.074 177.297 176.300 -0.128 0.000 0.970 110 D CA 1.154 55.152 54.000 -0.003 0.000 0.851 110 D CB -0.098 40.737 40.800 0.060 0.000 0.943 110 D HN 0.333 nan 8.370 nan 0.000 0.488 111 Y N 0.031 120.207 120.300 -0.207 0.000 2.490 111 Y HA 0.264 4.814 4.550 0.001 0.000 0.281 111 Y C 1.640 177.447 175.900 -0.155 0.000 1.174 111 Y CA 0.243 58.155 58.100 -0.314 0.000 1.295 111 Y CB 0.168 38.284 38.460 -0.574 0.000 1.062 111 Y HN -0.017 nan 8.280 nan 0.000 0.522 112 G N 0.765 109.538 108.800 -0.045 0.000 2.295 112 G HA2 -0.250 3.710 3.960 0.000 0.000 0.287 112 G HA3 -0.250 3.710 3.960 0.000 0.000 0.287 112 G C 0.535 175.405 174.900 -0.050 0.000 1.055 112 G CA 0.645 45.724 45.100 -0.036 0.000 0.922 112 G HN 0.649 nan 8.290 nan 0.000 0.503 113 V N -2.881 116.943 119.914 -0.151 0.000 3.253 113 V HA 0.668 4.788 4.120 0.000 0.000 0.320 113 V C 0.645 176.641 176.094 -0.163 0.000 1.442 113 V CA 0.226 62.412 62.300 -0.190 0.000 1.097 113 V CB 0.723 32.329 31.823 -0.362 0.000 1.008 113 V HN 0.731 nan 8.190 nan 0.000 0.463 114 L N 2.219 123.368 121.223 -0.123 0.000 2.282 114 L HA 0.570 4.910 4.340 0.000 0.000 0.287 114 L C -0.179 176.659 176.870 -0.053 0.000 1.075 114 L CA -0.494 54.295 54.840 -0.085 0.000 0.839 114 L CB 0.728 42.748 42.059 -0.067 0.000 1.219 114 L HN 0.172 nan 8.230 nan 0.000 0.434 115 L N 5.657 126.854 121.223 -0.044 0.000 2.678 115 L HA 0.058 4.398 4.340 0.000 0.000 0.276 115 L C 1.606 178.460 176.870 -0.027 0.000 1.142 115 L CA 0.749 55.571 54.840 -0.030 0.000 0.961 115 L CB -0.310 41.735 42.059 -0.023 0.000 1.291 115 L HN 0.666 nan 8.230 nan 0.000 0.476 116 E N 2.581 122.767 120.200 -0.024 0.000 2.150 116 E HA -0.143 4.208 4.350 0.000 0.000 0.193 116 E C 1.864 178.453 176.600 -0.018 0.000 0.985 116 E CA 1.054 57.442 56.400 -0.021 0.000 0.814 116 E CB 0.170 29.860 29.700 -0.017 0.000 0.752 116 E HN 0.881 nan 8.360 nan 0.000 0.466 117 G N 2.719 111.510 108.800 -0.016 0.000 2.679 117 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 117 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 117 G C -0.566 174.325 174.900 -0.015 0.000 1.267 117 G CA 1.077 46.170 45.100 -0.013 0.000 0.799 117 G HN 0.323 nan 8.290 nan 0.000 0.606 118 P HA 0.153 nan 4.420 nan 0.000 0.218 118 P C 1.091 178.376 177.300 -0.024 0.000 1.152 118 P CA 1.558 64.647 63.100 -0.018 0.000 0.826 118 P CB -0.101 31.589 31.700 -0.017 0.000 0.790 119 G N -0.167 108.618 108.800 -0.026 0.000 2.164 119 G HA2 -0.094 3.866 3.960 0.000 0.000 0.212 119 G HA3 -0.094 3.866 3.960 0.000 0.000 0.212 119 G C -0.209 174.668 174.900 -0.040 0.000 1.031 119 G CA 0.066 45.147 45.100 -0.031 0.000 0.730 119 G HN 0.477 nan 8.290 nan 0.000 0.501 120 L N -3.128 118.071 121.223 -0.040 0.000 2.257 120 L HA 1.022 5.362 4.340 0.000 0.000 0.257 120 L C 0.416 177.259 176.870 -0.046 0.000 1.033 120 L CA -0.820 53.989 54.840 -0.050 0.000 0.835 120 L CB 1.101 43.127 42.059 -0.054 0.000 1.398 120 L HN 0.722 nan 8.230 nan 0.000 0.429 121 A N 0.890 123.682 122.820 -0.046 0.000 2.304 121 A HA 0.636 4.957 4.320 0.000 0.000 0.271 121 A C 0.024 177.602 177.584 -0.011 0.000 1.091 121 A CA -0.566 51.447 52.037 -0.041 0.000 0.812 121 A CB 0.570 19.577 19.000 0.012 0.000 1.056 121 A HN 0.719 nan 8.150 nan 0.000 0.489 122 L N 0.357 121.564 121.223 -0.026 0.000 2.468 122 L HA 0.329 4.669 4.340 0.000 0.000 0.254 122 L C 0.816 177.732 176.870 0.077 0.000 1.171 122 L CA -0.465 54.383 54.840 0.014 0.000 0.809 122 L CB 0.582 42.633 42.059 -0.014 0.000 1.155 122 L HN 0.725 nan 8.230 nan 0.000 0.473 123 R N 0.956 121.518 120.500 0.105 0.000 3.268 123 R HA 0.179 4.519 4.340 0.000 0.000 0.217 123 R C 0.027 176.414 176.300 0.146 0.000 1.568 123 R CA -0.285 55.922 56.100 0.178 0.000 1.322 123 R CB -0.213 30.188 30.300 0.168 0.000 1.280 123 R HN 0.660 nan 8.270 nan 0.000 0.667 124 G N 1.363 110.269 108.800 0.176 0.000 2.389 124 G HA2 0.515 4.475 3.960 0.000 0.000 0.317 124 G HA3 0.515 4.475 3.960 0.000 0.000 0.317 124 G C -1.153 173.872 174.900 0.208 0.000 1.137 124 G CA -0.535 44.609 45.100 0.074 0.000 0.870 124 G HN 0.343 nan 8.290 nan 0.000 0.496 125 L N 0.864 122.049 121.223 -0.064 0.000 2.408 125 L HA 0.783 5.123 4.340 0.000 0.000 0.268 125 L C -1.523 175.199 176.870 -0.247 0.000 0.986 125 L CA -0.953 53.915 54.840 0.046 0.000 0.820 125 L CB 1.850 43.969 42.059 0.101 0.000 1.303 125 L HN 0.461 nan 8.230 nan 0.000 0.411 126 F N 4.686 124.746 119.950 0.182 0.000 2.529 126 F HA 0.518 5.046 4.527 0.000 0.000 0.320 126 F C -0.206 175.691 175.800 0.161 0.000 1.118 126 F CA -0.505 57.598 58.000 0.171 0.000 0.915 126 F CB 1.947 41.082 39.000 0.225 0.000 1.161 126 F HN 0.156 nan 8.300 nan 0.000 0.445 127 I N 4.947 125.718 120.570 0.335 0.000 2.307 127 I HA 0.376 4.546 4.170 0.000 0.000 0.289 127 I C -0.717 175.491 176.117 0.151 0.000 1.021 127 I CA -0.293 61.155 61.300 0.247 0.000 1.224 127 I CB 0.866 39.016 38.000 0.251 0.000 1.376 127 I HN 0.421 nan 8.210 nan 0.000 0.470 128 I N 5.869 126.510 120.570 0.118 0.000 2.362 128 I HA 0.217 4.387 4.170 0.000 0.000 0.289 128 I C -0.203 175.842 176.117 -0.121 0.000 0.994 128 I CA -0.844 60.474 61.300 0.030 0.000 1.158 128 I CB 1.398 39.444 38.000 0.076 0.000 1.315 128 I HN 0.535 nan 8.210 nan 0.000 0.451 129 D N 7.670 127.919 120.400 -0.253 0.000 2.358 129 D HA 0.159 4.799 4.640 0.000 0.000 0.244 129 D C -1.779 174.293 176.300 -0.380 0.000 1.163 129 D CA -2.060 51.578 54.000 -0.602 0.000 0.945 129 D CB 0.327 40.840 40.800 -0.479 0.000 1.152 129 D HN 0.176 nan 8.370 nan 0.000 0.451 130 P HA -0.238 nan 4.420 nan 0.000 0.219 130 P C 0.099 177.370 177.300 -0.049 0.000 1.151 130 P CA 1.551 64.557 63.100 -0.156 0.000 0.850 130 P CB -0.090 31.544 31.700 -0.110 0.000 0.784 131 N N -1.611 117.061 118.700 -0.046 0.000 2.314 131 N HA 0.257 4.997 4.740 0.000 0.000 0.200 131 N C 0.970 176.550 175.510 0.117 0.000 1.135 131 N CA 0.727 53.801 53.050 0.040 0.000 0.835 131 N CB -0.295 38.224 38.487 0.053 0.000 0.989 131 N HN 0.109 nan 8.380 nan 0.000 0.478 132 G N -0.093 108.750 108.800 0.071 0.000 2.198 132 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 132 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 132 G C -0.298 174.675 174.900 0.121 0.000 1.042 132 G CA 0.062 45.242 45.100 0.134 0.000 0.791 132 G HN 0.179 nan 8.290 nan 0.000 0.502 133 V N 1.174 121.070 119.914 -0.030 0.000 2.427 133 V HA 0.619 4.739 4.120 0.000 0.000 0.286 133 V C 0.782 176.824 176.094 -0.086 0.000 1.034 133 V CA -0.533 61.675 62.300 -0.153 0.000 0.893 133 V CB 1.584 33.275 31.823 -0.221 0.000 0.982 133 V HN 0.692 nan 8.190 nan 0.000 0.452 134 I N 4.266 124.807 120.570 -0.048 0.000 2.416 134 I HA 0.358 4.528 4.170 0.000 0.000 0.288 134 I C 0.795 176.882 176.117 -0.049 0.000 1.051 134 I CA 0.560 61.875 61.300 0.024 0.000 1.375 134 I CB 0.664 38.759 38.000 0.158 0.000 1.407 134 I HN 0.453 nan 8.210 nan 0.000 0.516 135 K N 4.863 125.180 120.400 -0.138 0.000 2.360 135 K HA 0.179 4.499 4.320 0.000 0.000 0.196 135 K C -0.232 176.260 176.600 -0.180 0.000 1.049 135 K CA 0.204 56.280 56.287 -0.352 0.000 1.049 135 K CB -0.190 31.673 32.500 -1.062 0.000 0.881 135 K HN 0.898 nan 8.250 nan 0.000 0.542 136 H N -0.201 118.807 119.070 -0.104 0.000 3.085 136 H HA 0.447 5.003 4.556 0.000 0.000 0.356 136 H C -1.915 173.425 175.328 0.021 0.000 1.178 136 H CA -1.078 54.994 56.048 0.039 0.000 1.214 136 H CB 1.056 30.916 29.762 0.163 0.000 1.881 136 H HN -0.060 nan 8.280 nan 0.000 0.538 137 L N 1.488 122.276 121.223 -0.724 0.000 2.455 137 L HA 0.807 5.148 4.340 0.000 0.000 0.264 137 L C -1.149 175.227 176.870 -0.823 0.000 0.968 137 L CA -0.670 53.705 54.840 -0.775 0.000 0.827 137 L CB 2.222 43.904 42.059 -0.629 0.000 1.317 137 L HN 0.487 nan 8.230 nan 0.000 0.407 138 S N 1.373 116.739 115.700 -0.557 0.000 2.501 138 S HA 0.897 5.368 4.470 0.000 0.000 0.301 138 S C -0.618 173.849 174.600 -0.222 0.000 1.096 138 S CA -0.662 57.386 58.200 -0.253 0.000 1.063 138 S CB 2.017 65.209 63.200 -0.013 0.000 1.042 138 S HN 0.517 nan 8.310 nan 0.000 0.494 139 V N 3.811 123.645 119.914 -0.134 0.000 2.525 139 V HA 0.463 4.583 4.120 0.000 0.000 0.299 139 V C -0.824 175.257 176.094 -0.022 0.000 1.034 139 V CA -0.950 61.302 62.300 -0.081 0.000 0.863 139 V CB 1.750 33.517 31.823 -0.093 0.000 0.999 139 V HN 0.768 nan 8.190 nan 0.000 0.423 140 N N 2.222 120.931 118.700 0.014 0.000 2.405 140 N HA 0.313 5.053 4.740 0.000 0.000 0.299 140 N C -0.541 174.990 175.510 0.035 0.000 1.075 140 N CA -0.609 52.460 53.050 0.031 0.000 0.884 140 N CB 1.886 40.405 38.487 0.054 0.000 1.194 140 N HN 0.739 nan 8.380 nan 0.000 0.491 141 D N 0.988 121.405 120.400 0.029 0.000 2.474 141 D HA -0.074 4.567 4.640 0.000 0.000 0.232 141 D C 1.558 177.888 176.300 0.049 0.000 1.177 141 D CA 0.153 54.172 54.000 0.032 0.000 0.876 141 D CB 0.842 41.658 40.800 0.027 0.000 1.208 141 D HN 0.392 nan 8.370 nan 0.000 0.464 142 L N 3.031 124.284 121.223 0.049 0.000 2.085 142 L HA -0.190 4.151 4.340 0.000 0.000 0.218 142 L C -0.545 176.373 176.870 0.080 0.000 1.080 142 L CA 1.336 56.214 54.840 0.064 0.000 0.776 142 L CB -1.406 40.683 42.059 0.049 0.000 0.891 142 L HN 0.567 nan 8.230 nan 0.000 0.437 143 P HA 0.113 nan 4.420 nan 0.000 0.261 143 P C -0.401 176.946 177.300 0.079 0.000 1.352 143 P CA 0.546 63.693 63.100 0.079 0.000 0.891 143 P CB 0.427 32.168 31.700 0.068 0.000 1.383 144 V N 0.111 120.072 119.914 0.078 0.000 2.482 144 V HA 0.573 4.693 4.120 0.000 0.000 0.295 144 V C 0.766 176.909 176.094 0.080 0.000 1.026 144 V CA -0.811 61.532 62.300 0.071 0.000 0.856 144 V CB 1.670 33.526 31.823 0.054 0.000 1.001 144 V HN 0.091 nan 8.190 nan 0.000 0.424 145 G N 3.739 112.586 108.800 0.078 0.000 2.539 145 G HA2 0.489 4.450 3.960 0.000 0.000 0.258 145 G HA3 0.489 4.450 3.960 0.000 0.000 0.258 145 G C -0.196 174.743 174.900 0.065 0.000 1.202 145 G CA -0.421 44.729 45.100 0.083 0.000 0.851 145 G HN 0.644 nan 8.290 nan 0.000 0.556 146 R N -0.333 120.211 120.500 0.073 0.000 2.531 146 R HA 0.400 4.741 4.340 0.000 0.000 0.273 146 R C 0.589 176.889 176.300 -0.000 0.000 1.070 146 R CA -0.168 55.967 56.100 0.058 0.000 1.112 146 R CB 1.121 31.481 30.300 0.100 0.000 1.049 146 R HN 0.503 nan 8.270 nan 0.000 0.508 147 S N 1.455 117.143 115.700 -0.020 0.000 2.430 147 S HA 0.095 4.565 4.470 0.000 0.000 0.289 147 S C 1.229 175.736 174.600 -0.155 0.000 1.143 147 S CA -0.856 57.296 58.200 -0.080 0.000 1.067 147 S CB 0.812 63.979 63.200 -0.054 0.000 0.964 147 S HN 0.421 nan 8.310 nan 0.000 0.485 148 V N 5.078 124.799 119.914 -0.321 0.000 2.332 148 V HA -0.094 4.027 4.120 0.000 0.000 0.248 148 V C 2.697 178.651 176.094 -0.235 0.000 1.055 148 V CA 1.703 63.669 62.300 -0.556 0.000 1.038 148 V CB -0.820 30.552 31.823 -0.752 0.000 0.651 148 V HN 0.747 nan 8.190 nan 0.000 0.450 149 E N 0.211 120.302 120.200 -0.182 0.000 2.049 149 E HA -0.256 4.094 4.350 0.000 0.000 0.198 149 E C 2.267 178.801 176.600 -0.111 0.000 1.007 149 E CA 1.774 58.088 56.400 -0.143 0.000 0.809 149 E CB -0.322 29.308 29.700 -0.117 0.000 0.749 149 E HN 0.680 nan 8.360 nan 0.000 0.450 150 E N 0.151 120.303 120.200 -0.081 0.000 2.085 150 E HA -0.121 4.229 4.350 0.000 0.000 0.194 150 E C 1.965 178.546 176.600 -0.032 0.000 0.994 150 E CA 1.908 58.275 56.400 -0.056 0.000 0.801 150 E CB -0.474 29.204 29.700 -0.035 0.000 0.743 150 E HN 0.153 nan 8.360 nan 0.000 0.453 151 T N 1.090 115.660 114.554 0.026 0.000 2.788 151 T HA -0.141 4.209 4.350 0.000 0.000 0.268 151 T C 1.691 176.508 174.700 0.195 0.000 1.044 151 T CA 1.213 63.398 62.100 0.141 0.000 1.139 151 T CB -0.351 68.696 68.868 0.299 0.000 0.867 151 T HN 0.151 nan 8.240 nan 0.000 0.454 152 L N 1.483 122.748 121.223 0.069 0.000 2.005 152 L HA 0.066 4.406 4.340 0.000 0.000 0.207 152 L C 2.516 179.284 176.870 -0.170 0.000 1.072 152 L CA 1.732 56.418 54.840 -0.257 0.000 0.744 152 L CB -0.652 41.027 42.059 -0.634 0.000 0.895 152 L HN 0.040 nan 8.230 nan 0.000 0.433 153 R N -0.504 119.915 120.500 -0.135 0.000 2.112 153 R HA -0.222 4.119 4.340 0.000 0.000 0.242 153 R C 2.376 178.618 176.300 -0.097 0.000 1.137 153 R CA 2.386 58.419 56.100 -0.112 0.000 0.944 153 R CB -0.606 29.632 30.300 -0.104 0.000 0.857 153 R HN 0.471 nan 8.270 nan 0.000 0.435 154 L N 0.180 121.357 121.223 -0.076 0.000 2.043 154 L HA -0.234 4.106 4.340 0.000 0.000 0.212 154 L C 2.501 179.416 176.870 0.074 0.000 1.075 154 L CA 1.369 56.168 54.840 -0.069 0.000 0.752 154 L CB -0.357 41.646 42.059 -0.093 0.000 0.891 154 L HN 0.122 nan 8.230 nan 0.000 0.432 155 V N -0.489 119.496 119.914 0.119 0.000 2.261 155 V HA -0.306 3.814 4.120 0.000 0.000 0.246 155 V C 2.435 178.511 176.094 -0.029 0.000 1.047 155 V CA 1.797 64.178 62.300 0.135 0.000 1.015 155 V CB -0.602 31.307 31.823 0.142 0.000 0.642 155 V HN 0.390 nan 8.190 nan 0.000 0.446 156 K N 0.393 120.751 120.400 -0.071 0.000 2.015 156 K HA -0.273 4.047 4.320 0.000 0.000 0.216 156 K C 2.358 178.954 176.600 -0.006 0.000 1.052 156 K CA 1.888 58.134 56.287 -0.067 0.000 0.937 156 K CB -0.688 31.777 32.500 -0.059 0.000 0.719 156 K HN 0.460 nan 8.250 nan 0.000 0.446 157 A N 0.881 123.668 122.820 -0.055 0.000 1.915 157 A HA -0.225 4.095 4.320 0.000 0.000 0.220 157 A C 2.016 179.526 177.584 -0.125 0.000 1.198 157 A CA 1.885 53.832 52.037 -0.149 0.000 0.647 157 A CB -0.962 17.828 19.000 -0.351 0.000 0.825 157 A HN 0.292 nan 8.150 nan 0.000 0.456 158 F N -0.213 119.761 119.950 0.039 0.000 2.365 158 F HA -0.095 4.433 4.527 0.000 0.000 0.300 158 F C 2.658 178.538 175.800 0.133 0.000 1.090 158 F CA 1.531 59.597 58.000 0.110 0.000 1.408 158 F CB -0.292 38.831 39.000 0.204 0.000 1.060 158 F HN 0.338 nan 8.300 nan 0.000 0.534 159 Q N -1.004 118.902 119.800 0.176 0.000 2.033 159 Q HA -0.138 4.202 4.340 0.000 0.000 0.196 159 Q C 2.080 178.178 176.000 0.164 0.000 0.970 159 Q CA 1.245 57.115 55.803 0.112 0.000 0.828 159 Q CB -0.520 28.172 28.738 -0.077 0.000 0.895 159 Q HN 0.278 nan 8.270 nan 0.000 0.440 160 F N 1.199 121.139 119.950 -0.016 0.000 2.054 160 F HA -0.341 4.186 4.527 0.000 0.000 0.294 160 F C 2.183 177.988 175.800 0.009 0.000 1.126 160 F CA 1.774 59.762 58.000 -0.019 0.000 1.226 160 F CB -0.915 38.052 39.000 -0.056 0.000 0.947 160 F HN -0.044 nan 8.300 nan 0.000 0.509 161 V N 0.199 120.317 119.914 0.340 0.000 3.026 161 V HA -0.157 3.963 4.120 0.000 0.000 0.265 161 V C 1.733 177.947 176.094 0.199 0.000 1.121 161 V CA 1.769 64.201 62.300 0.220 0.000 1.142 161 V CB -0.559 31.323 31.823 0.098 0.000 0.730 161 V HN 0.317 nan 8.190 nan 0.000 0.503 162 E N 0.217 120.543 120.200 0.209 0.000 2.465 162 E HA 0.456 4.806 4.350 0.000 0.000 0.191 162 E C 0.311 176.989 176.600 0.131 0.000 1.053 162 E CA 0.710 57.218 56.400 0.180 0.000 0.869 162 E CB 0.705 30.542 29.700 0.228 0.000 0.977 162 E HN 0.704 nan 8.360 nan 0.000 0.483 163 A N 0.000 122.887 122.820 0.112 0.000 2.254 163 A HA 0.000 4.320 4.320 0.000 0.000 0.244 163 A CA 0.000 52.078 52.037 0.068 0.000 0.836 163 A CB 0.000 19.028 19.000 0.047 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486