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 3izs_1_S DATA FIRST_RESID 1 DATA SEQUENCE MGAFRFHQYQ VVGRGLPTPT DEHPKIYRMK LWATNEVRAK SKFWYFLRKL DATA SEQUENCE KKVKKSNGQI LAINEIFEKN PTTIKNYGIW LRYQSRTGYH NMYKEYRDTT DATA SEQUENCE LNGAVEQMYT EMASRHRVRF PCIQIIKTAT VHFKLCKRDN TKQFHKSDIK DATA SEQUENCE FPLVYRKVRP PTRKLKT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 2 G N 0.156 108.961 108.800 0.009 0.000 2.437 2 G HA2 0.620 4.580 3.960 0.000 0.000 0.319 2 G HA3 0.620 4.580 3.960 0.000 0.000 0.319 2 G C 0.089 175.014 174.900 0.042 0.000 1.158 2 G CA -0.003 45.123 45.100 0.044 0.000 0.899 2 G HN 1.126 nan 8.290 nan 0.000 0.502 3 A N 1.253 124.115 122.820 0.070 0.000 1.581 3 A HA 0.072 4.393 4.320 0.000 0.000 0.267 3 A C 0.900 178.391 177.584 -0.156 0.000 1.120 3 A CA 1.070 53.129 52.037 0.037 0.000 1.028 3 A CB -1.897 17.045 19.000 -0.097 0.000 1.039 3 A HN 2.103 nan 8.150 nan 0.000 0.263 4 F N -0.825 119.183 119.950 0.097 0.000 1.456 4 F HA -0.205 4.322 4.527 0.000 0.000 0.071 4 F C 1.057 176.758 175.800 -0.165 0.000 0.172 4 F CA 1.400 59.376 58.000 -0.039 0.000 0.318 4 F CB -0.402 38.622 39.000 0.039 0.000 0.716 4 F HN 0.466 nan 8.300 nan 0.000 0.666 5 R N -1.997 118.477 120.500 -0.043 0.000 2.658 5 R HA 0.358 4.699 4.340 0.000 0.000 0.223 5 R C -1.508 174.770 176.300 -0.036 0.000 0.985 5 R CA -0.183 55.835 56.100 -0.136 0.000 1.290 5 R CB 0.602 30.746 30.300 -0.260 0.000 1.723 5 R HN 0.727 nan 8.270 nan 0.000 0.527 6 F N 0.655 120.456 119.950 -0.248 0.000 3.214 6 F HA 0.057 4.584 4.527 0.000 0.000 0.257 6 F C -1.397 174.294 175.800 -0.182 0.000 0.811 6 F CA -1.150 56.735 58.000 -0.191 0.000 1.512 6 F CB -1.193 37.620 39.000 -0.310 0.000 1.556 6 F HN 0.030 nan 8.300 nan 0.000 0.861 7 H N 1.259 120.494 119.070 0.274 0.000 2.683 7 H HA 0.473 5.030 4.556 0.000 0.000 0.339 7 H C 0.169 175.492 175.328 -0.010 0.000 1.081 7 H CA -0.151 55.941 56.048 0.073 0.000 1.432 7 H CB 0.722 30.446 29.762 -0.063 0.000 1.462 7 H HN 0.403 nan 8.280 nan 0.000 0.557 8 Q N 2.058 121.918 119.800 0.100 0.000 2.286 8 Q HA 0.177 4.517 4.340 0.000 0.000 0.257 8 Q C -0.868 175.021 176.000 -0.185 0.000 0.941 8 Q CA -0.196 55.665 55.803 0.096 0.000 0.912 8 Q CB 0.711 29.530 28.738 0.135 0.000 1.192 8 Q HN 0.607 nan 8.270 nan 0.000 0.410 9 Y N 1.539 121.914 120.300 0.126 0.000 2.353 9 Y HA 0.073 4.623 4.550 0.000 0.000 0.340 9 Y C 0.252 176.199 175.900 0.078 0.000 0.972 9 Y CA -0.540 57.610 58.100 0.083 0.000 1.157 9 Y CB 1.218 39.706 38.460 0.048 0.000 1.157 9 Y HN 0.479 nan 8.280 nan 0.000 0.495 10 Q N 4.361 124.244 119.800 0.137 0.000 2.452 10 Q HA 0.323 4.663 4.340 0.000 0.000 0.230 10 Q C -1.567 174.510 176.000 0.127 0.000 1.180 10 Q CA -0.218 55.651 55.803 0.109 0.000 0.914 10 Q CB 0.177 28.950 28.738 0.058 0.000 1.408 10 Q HN 0.526 nan 8.270 nan 0.000 0.520 11 V N 4.828 124.843 119.914 0.168 0.000 2.394 11 V HA 0.331 4.452 4.120 0.000 0.000 0.282 11 V C 0.108 176.212 176.094 0.017 0.000 1.031 11 V CA -0.733 61.618 62.300 0.085 0.000 0.881 11 V CB 1.456 33.366 31.823 0.144 0.000 0.982 11 V HN 0.611 nan 8.190 nan 0.000 0.451 12 V N 2.443 122.312 119.914 -0.075 0.000 2.435 12 V HA 1.107 5.228 4.120 0.000 0.000 0.290 12 V C 0.304 176.287 176.094 -0.184 0.000 1.030 12 V CA 0.260 62.511 62.300 -0.082 0.000 0.881 12 V CB 0.833 32.636 31.823 -0.034 0.000 0.983 12 V HN 1.067 nan 8.190 nan 0.000 0.445 13 G N 3.833 112.513 108.800 -0.200 0.000 2.500 13 G HA2 0.616 4.576 3.960 0.000 0.000 0.299 13 G HA3 0.616 4.576 3.960 0.000 0.000 0.299 13 G C -0.944 173.481 174.900 -0.791 0.000 1.242 13 G CA -0.701 44.218 45.100 -0.301 0.000 0.859 13 G HN 0.663 nan 8.290 nan 0.000 0.481 14 R N -1.255 118.980 120.500 -0.441 0.000 2.721 14 R HA 0.710 5.050 4.340 0.000 0.000 0.104 14 R C 0.533 176.782 176.300 -0.086 0.000 1.052 14 R CA 0.240 56.157 56.100 -0.305 0.000 0.852 14 R CB -0.370 29.852 30.300 -0.129 0.000 0.799 14 R HN 2.124 nan 8.270 nan 0.000 0.373 15 G N 1.480 110.274 108.800 -0.011 0.000 2.871 15 G HA2 -0.112 3.849 3.960 0.000 0.000 0.262 15 G HA3 -0.112 3.849 3.960 0.000 0.000 0.262 15 G C -0.201 174.609 174.900 -0.150 0.000 1.126 15 G CA -0.060 45.027 45.100 -0.022 0.000 1.130 15 G HN 0.384 nan 8.290 nan 0.000 0.549 16 L N -1.297 119.721 121.223 -0.342 0.000 3.425 16 L HA -0.180 4.160 4.340 0.000 0.000 0.686 16 L C -1.243 175.485 176.870 -0.236 0.000 1.147 16 L CA 1.004 55.684 54.840 -0.266 0.000 1.187 16 L CB -1.230 40.773 42.059 -0.094 0.000 1.670 16 L HN 0.622 nan 8.230 nan 0.000 0.874 17 P HA 0.157 nan 4.420 nan 0.000 0.535 17 P C -0.339 176.902 177.300 -0.099 0.000 0.670 17 P CA 0.523 63.523 63.100 -0.168 0.000 2.509 17 P CB 1.320 32.901 31.700 -0.197 0.000 1.141 18 T N 0.330 114.837 114.554 -0.078 0.000 2.982 18 T HA 0.383 4.733 4.350 0.000 0.000 0.321 18 T C -2.707 172.013 174.700 0.033 0.000 1.229 18 T CA -0.781 61.309 62.100 -0.015 0.000 1.044 18 T CB 1.308 70.171 68.868 -0.008 0.000 1.184 18 T HN -0.179 nan 8.240 nan 0.000 0.477 19 P HA -0.148 nan 4.420 nan 0.000 0.220 19 P C 0.146 177.473 177.300 0.044 0.000 1.172 19 P CA 1.319 64.444 63.100 0.041 0.000 0.809 19 P CB -0.184 31.531 31.700 0.023 0.000 1.047 20 T N -2.345 112.245 114.554 0.061 0.000 2.940 20 T HA 0.193 4.543 4.350 0.000 0.000 0.288 20 T C 0.934 175.678 174.700 0.074 0.000 1.033 20 T CA -0.713 61.419 62.100 0.054 0.000 1.033 20 T CB 1.383 70.277 68.868 0.043 0.000 1.079 20 T HN -0.214 nan 8.240 nan 0.000 0.496 21 D N 1.103 121.529 120.400 0.043 0.000 2.263 21 D HA -0.028 4.612 4.640 0.000 0.000 0.208 21 D C 0.867 177.189 176.300 0.038 0.000 0.971 21 D CA 0.962 54.978 54.000 0.026 0.000 0.867 21 D CB 0.218 41.025 40.800 0.011 0.000 0.929 21 D HN 0.463 nan 8.370 nan 0.000 0.492 22 E N -0.635 119.605 120.200 0.066 0.000 2.683 22 E HA 0.259 4.609 4.350 0.000 0.000 0.266 22 E C -0.579 176.151 176.600 0.216 0.000 1.434 22 E CA 0.531 56.990 56.400 0.098 0.000 1.137 22 E CB 0.285 30.026 29.700 0.068 0.000 0.992 22 E HN 0.258 nan 8.360 nan 0.000 0.607 23 H N -2.853 116.224 119.070 0.011 0.000 2.830 23 H HA 0.177 4.733 4.556 0.000 0.000 0.240 23 H C -2.533 172.806 175.328 0.019 0.000 1.277 23 H CA -0.581 55.474 56.048 0.011 0.000 1.623 23 H CB -0.255 29.508 29.762 0.001 0.000 1.776 23 H HN 0.366 nan 8.280 nan 0.000 0.460 24 P HA 0.431 nan 4.420 nan 0.000 0.281 24 P C -0.607 176.749 177.300 0.092 0.000 1.264 24 P CA -0.696 62.462 63.100 0.097 0.000 0.824 24 P CB 1.152 32.917 31.700 0.107 0.000 1.092 25 K N 0.275 120.730 120.400 0.092 0.000 2.288 25 K HA 0.529 4.849 4.320 0.000 0.000 0.234 25 K C -0.276 176.335 176.600 0.018 0.000 1.037 25 K CA -0.815 55.507 56.287 0.058 0.000 0.914 25 K CB 0.358 32.900 32.500 0.069 0.000 1.197 25 K HN 0.243 nan 8.250 nan 0.000 0.471 26 I N 1.956 122.517 120.570 -0.014 0.000 2.474 26 I HA 0.175 4.345 4.170 0.000 0.000 0.287 26 I C -1.049 175.048 176.117 -0.033 0.000 1.048 26 I CA 0.067 61.297 61.300 -0.117 0.000 1.383 26 I CB -0.046 37.924 38.000 -0.050 0.000 1.412 26 I HN 0.457 nan 8.210 nan 0.000 0.531 27 Y N 4.706 125.079 120.300 0.122 0.000 2.634 27 Y HA 0.850 5.400 4.550 0.000 0.000 0.340 27 Y C -0.583 175.421 175.900 0.175 0.000 1.058 27 Y CA -1.444 56.773 58.100 0.194 0.000 1.081 27 Y CB 1.174 39.843 38.460 0.348 0.000 1.295 27 Y HN 0.505 nan 8.280 nan 0.000 0.487 28 R N 1.761 122.556 120.500 0.491 0.000 2.604 28 R HA 0.605 4.945 4.340 0.000 0.000 0.281 28 R C -1.797 174.599 176.300 0.160 0.000 1.020 28 R CA -0.707 55.601 56.100 0.345 0.000 0.899 28 R CB 1.737 32.138 30.300 0.167 0.000 1.205 28 R HN 0.814 nan 8.270 nan 0.000 0.450 29 M N 3.067 122.738 119.600 0.119 0.000 2.326 29 M HA 0.363 4.844 4.480 0.000 0.000 0.306 29 M C -1.075 175.212 176.300 -0.023 0.000 1.054 29 M CA -0.661 54.457 55.300 -0.303 0.000 0.922 29 M CB 2.051 33.981 32.600 -1.116 0.000 1.632 29 M HN 0.469 nan 8.290 nan 0.000 0.436 30 K N 4.682 125.042 120.400 -0.067 0.000 2.263 30 K HA 0.668 4.989 4.320 0.000 0.000 0.272 30 K C -1.491 175.085 176.600 -0.040 0.000 1.033 30 K CA -0.485 55.806 56.287 0.007 0.000 0.884 30 K CB 0.790 33.300 32.500 0.016 0.000 1.107 30 K HN 0.667 nan 8.250 nan 0.000 0.460 31 L N 1.664 122.913 121.223 0.042 0.000 2.362 31 L HA 0.717 5.057 4.340 0.000 0.000 0.271 31 L C -0.867 176.125 176.870 0.202 0.000 1.002 31 L CA -1.035 53.830 54.840 0.041 0.000 0.818 31 L CB 0.793 42.880 42.059 0.045 0.000 1.298 31 L HN 0.419 nan 8.230 nan 0.000 0.420 32 W N 2.293 123.641 121.300 0.081 0.000 2.390 32 W HA 0.941 5.601 4.660 0.000 0.000 0.312 32 W C -0.627 175.887 176.519 -0.009 0.000 1.123 32 W CA -1.542 55.885 57.345 0.137 0.000 1.202 32 W CB -0.030 29.564 29.460 0.222 0.000 1.251 32 W HN 0.962 nan 8.180 nan 0.000 0.511 33 A N 2.536 125.423 122.820 0.112 0.000 2.557 33 A HA 0.703 5.024 4.320 0.000 0.000 0.292 33 A C 0.019 177.444 177.584 -0.264 0.000 1.139 33 A CA -0.475 51.332 52.037 -0.382 0.000 0.665 33 A CB 1.026 19.945 19.000 -0.135 0.000 1.285 33 A HN 0.504 nan 8.150 nan 0.000 0.433 34 T N 0.655 114.916 114.554 -0.488 0.000 3.054 34 T HA 0.352 4.702 4.350 0.000 0.000 0.255 34 T C 0.429 174.929 174.700 -0.333 0.000 1.035 34 T CA 0.699 62.541 62.100 -0.431 0.000 0.941 34 T CB -0.570 67.838 68.868 -0.766 0.000 1.026 34 T HN 0.753 nan 8.240 nan 0.000 0.533 35 N N -0.323 117.973 118.700 -0.674 0.000 3.375 35 N HA -0.144 4.596 4.740 0.000 0.000 0.256 35 N C -0.365 174.697 175.510 -0.747 0.000 1.189 35 N CA -0.311 52.221 53.050 -0.862 0.000 0.662 35 N CB -0.426 37.849 38.487 -0.353 0.000 1.679 35 N HN -0.093 nan 8.380 nan 0.000 0.291 36 E N 0.961 120.876 120.200 -0.475 0.000 2.150 36 E HA -0.039 4.311 4.350 0.000 0.000 0.193 36 E C 1.721 178.157 176.600 -0.272 0.000 0.985 36 E CA 1.454 57.650 56.400 -0.340 0.000 0.814 36 E CB 0.066 29.636 29.700 -0.217 0.000 0.752 36 E HN 0.388 nan 8.360 nan 0.000 0.466 37 V N 1.611 121.378 119.914 -0.244 0.000 2.287 37 V HA -0.263 3.857 4.120 0.000 0.000 0.248 37 V C 2.508 178.483 176.094 -0.199 0.000 1.053 37 V CA 1.753 63.939 62.300 -0.190 0.000 1.027 37 V CB -0.546 31.172 31.823 -0.174 0.000 0.646 37 V HN 0.168 nan 8.190 nan 0.000 0.447 38 R N 0.156 120.502 120.500 -0.257 0.000 2.115 38 R HA 0.065 4.405 4.340 0.000 0.000 0.226 38 R C 2.425 178.596 176.300 -0.216 0.000 1.100 38 R CA 1.355 57.307 56.100 -0.246 0.000 0.980 38 R CB -0.963 29.118 30.300 -0.365 0.000 0.875 38 R HN 0.548 nan 8.270 nan 0.000 0.445 39 A N 1.577 124.243 122.820 -0.258 0.000 1.902 39 A HA -0.181 4.139 4.320 0.000 0.000 0.217 39 A C 2.137 179.637 177.584 -0.140 0.000 1.181 39 A CA 1.444 53.373 52.037 -0.180 0.000 0.623 39 A CB -0.296 18.566 19.000 -0.230 0.000 0.818 39 A HN 0.202 nan 8.150 nan 0.000 0.443 40 K N -0.123 120.120 120.400 -0.262 0.000 2.026 40 K HA -0.094 4.226 4.320 0.000 0.000 0.208 40 K C 2.409 178.689 176.600 -0.533 0.000 1.048 40 K CA 1.596 57.592 56.287 -0.485 0.000 0.929 40 K CB -0.188 31.973 32.500 -0.566 0.000 0.713 40 K HN 0.502 nan 8.250 nan 0.000 0.439 41 S N 1.267 116.799 115.700 -0.281 0.000 2.368 41 S HA -0.162 4.308 4.470 0.000 0.000 0.225 41 S C 1.862 176.454 174.600 -0.012 0.000 1.030 41 S CA 1.387 59.521 58.200 -0.110 0.000 0.999 41 S CB -0.173 62.999 63.200 -0.046 0.000 0.844 41 S HN 0.182 nan 8.310 nan 0.000 0.459 42 K N 1.061 121.441 120.400 -0.032 0.000 2.057 42 K HA 0.052 4.372 4.320 0.000 0.000 0.206 42 K C 1.648 178.211 176.600 -0.062 0.000 1.050 42 K CA 1.082 57.379 56.287 0.016 0.000 0.935 42 K CB -0.543 31.962 32.500 0.008 0.000 0.715 42 K HN 0.270 nan 8.250 nan 0.000 0.439 43 F N -0.482 119.452 119.950 -0.026 0.000 2.102 43 F HA -0.194 4.333 4.527 0.000 0.000 0.298 43 F C 1.651 177.484 175.800 0.055 0.000 1.105 43 F CA 1.451 59.447 58.000 -0.007 0.000 1.239 43 F CB -0.137 38.773 39.000 -0.151 0.000 0.991 43 F HN 0.150 nan 8.300 nan 0.000 0.474 44 W N -1.079 120.275 121.300 0.090 0.000 2.363 44 W HA -0.247 4.413 4.660 0.000 0.000 0.296 44 W C 2.411 178.923 176.519 -0.011 0.000 1.212 44 W CA 1.175 58.543 57.345 0.038 0.000 1.260 44 W CB -1.775 27.724 29.460 0.064 0.000 1.131 44 W HN 0.178 nan 8.180 nan 0.000 0.530 45 Y N -0.084 120.269 120.300 0.089 0.000 2.200 45 Y HA -0.234 4.316 4.550 0.000 0.000 0.290 45 Y C 2.596 178.462 175.900 -0.057 0.000 1.137 45 Y CA 1.835 59.940 58.100 0.009 0.000 1.163 45 Y CB -1.224 37.240 38.460 0.007 0.000 0.988 45 Y HN -0.082 nan 8.280 nan 0.000 0.518 46 F N 0.011 119.749 119.950 -0.354 0.000 2.095 46 F HA -0.270 4.257 4.527 0.000 0.000 0.298 46 F C 1.847 177.376 175.800 -0.451 0.000 1.104 46 F CA 1.753 59.436 58.000 -0.528 0.000 1.232 46 F CB -0.365 38.210 39.000 -0.709 0.000 0.987 46 F HN 0.046 nan 8.300 nan 0.000 0.475 47 L N 0.264 121.104 121.223 -0.639 0.000 2.083 47 L HA -0.193 4.147 4.340 0.000 0.000 0.209 47 L C 2.735 179.381 176.870 -0.372 0.000 1.083 47 L CA 0.990 55.505 54.840 -0.542 0.000 0.752 47 L CB -0.699 41.273 42.059 -0.146 0.000 0.899 47 L HN 0.145 nan 8.230 nan 0.000 0.433 48 R N 0.860 121.198 120.500 -0.270 0.000 2.075 48 R HA -0.174 4.166 4.340 0.000 0.000 0.232 48 R C 2.129 178.225 176.300 -0.339 0.000 1.126 48 R CA 1.678 57.634 56.100 -0.240 0.000 0.963 48 R CB -0.097 30.127 30.300 -0.126 0.000 0.858 48 R HN 0.333 nan 8.270 nan 0.000 0.435 49 K N -0.051 120.046 120.400 -0.505 0.000 1.991 49 K HA -0.083 4.238 4.320 0.000 0.000 0.208 49 K C 2.317 178.713 176.600 -0.341 0.000 1.038 49 K CA 1.061 57.053 56.287 -0.491 0.000 0.943 49 K CB -0.270 31.817 32.500 -0.689 0.000 0.736 49 K HN 0.136 nan 8.250 nan 0.000 0.440 50 L N 0.876 121.879 121.223 -0.367 0.000 2.034 50 L HA -0.107 4.233 4.340 0.000 0.000 0.203 50 L C 2.476 179.176 176.870 -0.283 0.000 1.074 50 L CA 1.352 56.028 54.840 -0.273 0.000 0.748 50 L CB -0.275 41.679 42.059 -0.176 0.000 0.905 50 L HN 0.117 nan 8.230 nan 0.000 0.439 51 K N 0.561 120.690 120.400 -0.452 0.000 1.973 51 K HA -0.161 4.159 4.320 0.000 0.000 0.210 51 K C 1.050 177.526 176.600 -0.206 0.000 1.045 51 K CA 2.011 58.096 56.287 -0.335 0.000 0.937 51 K CB 0.074 32.303 32.500 -0.453 0.000 0.721 51 K HN 0.549 nan 8.250 nan 0.000 0.438 52 K N -3.052 117.221 120.400 -0.212 0.000 3.384 52 K HA -0.098 4.222 4.320 0.000 0.000 0.249 52 K C 1.044 177.579 176.600 -0.109 0.000 1.267 52 K CA 0.736 56.938 56.287 -0.142 0.000 0.906 52 K CB -2.077 30.369 32.500 -0.090 0.000 1.592 52 K HN -0.027 nan 8.250 nan 0.000 0.549 53 V N 0.592 120.442 119.914 -0.107 0.000 2.244 53 V HA -0.033 4.087 4.120 0.000 0.000 0.244 53 V C 0.858 176.920 176.094 -0.055 0.000 1.042 53 V CA 2.485 64.752 62.300 -0.055 0.000 1.006 53 V CB -0.164 31.655 31.823 -0.007 0.000 0.641 53 V HN 0.555 nan 8.190 nan 0.000 0.446 54 K N -3.055 117.301 120.400 -0.073 0.000 6.384 54 K HA 0.006 4.326 4.320 0.000 0.000 0.807 54 K C 0.230 176.716 176.600 -0.191 0.000 0.954 54 K CA 0.367 56.589 56.287 -0.108 0.000 0.994 54 K CB -0.175 32.281 32.500 -0.074 0.000 1.833 54 K HN 0.092 nan 8.250 nan 0.000 0.905 55 K N -0.673 119.518 120.400 -0.348 0.000 2.190 55 K HA 0.272 4.592 4.320 0.000 0.000 0.202 55 K C 1.620 178.101 176.600 -0.198 0.000 1.045 55 K CA 1.438 57.344 56.287 -0.634 0.000 0.976 55 K CB -0.560 31.239 32.500 -1.168 0.000 0.849 55 K HN 0.220 nan 8.250 nan 0.000 0.468 56 S N 0.559 116.174 115.700 -0.142 0.000 2.402 56 S HA -0.018 4.452 4.470 0.000 0.000 0.229 56 S C 1.471 176.080 174.600 0.015 0.000 1.021 56 S CA 1.246 59.420 58.200 -0.043 0.000 0.974 56 S CB -0.560 62.605 63.200 -0.058 0.000 0.800 56 S HN 0.506 nan 8.310 nan 0.000 0.484 57 N N 0.332 119.039 118.700 0.011 0.000 2.331 57 N HA 0.051 4.791 4.740 0.000 0.000 0.180 57 N C 0.778 176.357 175.510 0.115 0.000 1.019 57 N CA 0.649 53.721 53.050 0.036 0.000 0.881 57 N CB -0.047 38.447 38.487 0.013 0.000 0.972 57 N HN 0.323 nan 8.380 nan 0.000 0.435 58 G N 0.310 109.226 108.800 0.193 0.000 2.333 58 G HA2 0.302 4.262 3.960 0.000 0.000 0.290 58 G HA3 0.302 4.262 3.960 0.000 0.000 0.290 58 G C -0.788 174.291 174.900 0.299 0.000 1.150 58 G CA -0.148 45.152 45.100 0.334 0.000 0.895 58 G HN -0.018 nan 8.290 nan 0.000 0.444 59 Q N 1.932 121.868 119.800 0.227 0.000 2.353 59 Q HA 0.540 4.880 4.340 0.000 0.000 0.268 59 Q C -1.046 174.992 176.000 0.064 0.000 1.045 59 Q CA -0.847 55.027 55.803 0.118 0.000 0.811 59 Q CB 1.779 30.543 28.738 0.044 0.000 1.305 59 Q HN 0.562 nan 8.270 nan 0.000 0.447 60 I N 5.966 126.543 120.570 0.011 0.000 2.312 60 I HA 0.201 4.371 4.170 0.000 0.000 0.290 60 I C 0.060 176.137 176.117 -0.066 0.000 1.008 60 I CA -0.400 60.850 61.300 -0.082 0.000 1.226 60 I CB 0.760 38.700 38.000 -0.100 0.000 1.371 60 I HN 0.952 nan 8.210 nan 0.000 0.468 61 L N 8.254 129.423 121.223 -0.089 0.000 2.023 61 L HA 0.272 4.612 4.340 0.000 0.000 0.205 61 L C 0.644 177.483 176.870 -0.051 0.000 1.073 61 L CA 1.250 56.051 54.840 -0.065 0.000 0.745 61 L CB 0.061 42.073 42.059 -0.077 0.000 0.900 61 L HN 0.781 nan 8.230 nan 0.000 0.435 62 A N -1.070 121.717 122.820 -0.055 0.000 2.601 62 A HA 0.639 4.959 4.320 0.000 0.000 0.291 62 A C -1.507 176.064 177.584 -0.022 0.000 1.075 62 A CA -0.590 51.428 52.037 -0.031 0.000 0.671 62 A CB 1.050 20.037 19.000 -0.021 0.000 1.277 62 A HN 0.102 nan 8.150 nan 0.000 0.417 63 I N 0.962 121.537 120.570 0.007 0.000 2.533 63 I HA 0.421 4.591 4.170 0.000 0.000 0.290 63 I C -1.093 175.064 176.117 0.066 0.000 1.056 63 I CA -0.632 60.699 61.300 0.051 0.000 1.057 63 I CB 2.464 40.500 38.000 0.061 0.000 1.240 63 I HN 0.643 nan 8.210 nan 0.000 0.423 64 N N 4.522 123.271 118.700 0.082 0.000 2.249 64 N HA 0.411 5.151 4.740 0.000 0.000 0.296 64 N C -0.832 174.700 175.510 0.037 0.000 1.051 64 N CA -0.905 52.178 53.050 0.055 0.000 0.815 64 N CB 1.966 40.465 38.487 0.020 0.000 1.487 64 N HN 0.538 nan 8.380 nan 0.000 0.475 65 E N 0.586 120.769 120.200 -0.028 0.000 4.416 65 E HA 0.431 4.782 4.350 0.000 0.000 0.416 65 E C -0.144 176.317 176.600 -0.231 0.000 1.099 65 E CA -0.594 55.647 56.400 -0.265 0.000 2.560 65 E CB 0.877 30.455 29.700 -0.203 0.000 1.873 65 E HN 0.579 nan 8.360 nan 0.000 0.726 66 I N -1.100 119.341 120.570 -0.215 0.000 2.867 66 I HA 0.344 4.514 4.170 0.000 0.000 0.282 66 I C -1.462 174.791 176.117 0.226 0.000 1.437 66 I CA -0.469 60.834 61.300 0.004 0.000 0.918 66 I CB 0.254 38.281 38.000 0.044 0.000 1.612 66 I HN 0.084 nan 8.210 nan 0.000 0.592 67 F N 1.588 121.514 119.950 -0.040 0.000 2.457 67 F HA 0.497 5.024 4.527 0.000 0.000 0.330 67 F C 1.012 176.836 175.800 0.040 0.000 1.069 67 F CA -1.189 56.828 58.000 0.027 0.000 1.009 67 F CB 0.849 39.853 39.000 0.008 0.000 1.276 67 F HN 0.316 nan 8.300 nan 0.000 0.492 68 E N 0.698 120.987 120.200 0.149 0.000 3.007 68 E HA -0.155 4.195 4.350 0.000 0.000 0.222 68 E C -0.572 176.093 176.600 0.109 0.000 1.076 68 E CA 0.423 56.885 56.400 0.103 0.000 0.891 68 E CB -0.791 28.933 29.700 0.040 0.000 1.012 68 E HN 0.246 nan 8.360 nan 0.000 0.477 69 K N 4.514 124.976 120.400 0.102 0.000 2.316 69 K HA 0.179 4.499 4.320 0.000 0.000 0.267 69 K C -1.075 175.568 176.600 0.071 0.000 1.025 69 K CA -0.662 55.676 56.287 0.085 0.000 0.896 69 K CB 0.327 32.874 32.500 0.079 0.000 1.124 69 K HN 0.417 nan 8.250 nan 0.000 0.451 70 N N 2.972 121.706 118.700 0.057 0.000 4.028 70 N HA -0.088 4.652 4.740 0.000 0.000 0.278 70 N C -2.613 172.926 175.510 0.048 0.000 2.141 70 N CA -0.391 52.687 53.050 0.048 0.000 2.619 70 N CB -1.685 36.832 38.487 0.049 0.000 0.444 70 N HN 0.583 nan 8.380 nan 0.000 0.549 71 P HA -0.243 nan 4.420 nan 0.000 0.250 71 P C 1.347 178.672 177.300 0.041 0.000 1.091 71 P CA 1.689 64.807 63.100 0.030 0.000 0.774 71 P CB 0.144 31.851 31.700 0.012 0.000 0.614 72 T N 0.663 115.234 114.554 0.028 0.000 2.645 72 T HA 0.011 4.362 4.350 0.000 0.000 0.233 72 T C 0.876 175.594 174.700 0.029 0.000 1.158 72 T CA 1.438 63.552 62.100 0.023 0.000 1.610 72 T CB -1.135 67.734 68.868 0.002 0.000 1.059 72 T HN 1.020 nan 8.240 nan 0.000 0.395 73 T N 0.114 114.671 114.554 0.004 0.000 0.546 73 T HA -0.222 4.128 4.350 0.000 0.000 0.774 73 T C -0.326 174.378 174.700 0.007 0.000 0.992 73 T CA 0.768 62.865 62.100 -0.004 0.000 4.075 73 T CB -1.116 67.742 68.868 -0.016 0.000 2.302 73 T HN 0.720 nan 8.240 nan 0.000 0.398 74 I N 2.399 122.959 120.570 -0.017 0.000 2.901 74 I HA 0.294 4.464 4.170 0.000 0.000 0.289 74 I C -0.196 175.881 176.117 -0.067 0.000 1.553 74 I CA -0.792 60.501 61.300 -0.011 0.000 0.829 74 I CB 0.859 38.878 38.000 0.031 0.000 1.840 74 I HN 0.592 nan 8.210 nan 0.000 0.606 75 K N 1.934 122.237 120.400 -0.162 0.000 2.185 75 K HA 0.327 4.647 4.320 0.000 0.000 0.271 75 K C -0.057 176.347 176.600 -0.326 0.000 1.013 75 K CA -0.029 56.020 56.287 -0.397 0.000 0.943 75 K CB 0.514 32.479 32.500 -0.893 0.000 0.998 75 K HN 0.285 nan 8.250 nan 0.000 0.468 76 N N 3.557 122.089 118.700 -0.280 0.000 3.188 76 N HA 0.096 4.836 4.740 0.000 0.000 0.279 76 N C -1.116 174.191 175.510 -0.338 0.000 1.213 76 N CA -0.384 52.551 53.050 -0.191 0.000 1.138 76 N CB -0.045 38.417 38.487 -0.042 0.000 1.417 76 N HN 0.399 nan 8.380 nan 0.000 0.526 77 Y N 0.888 121.035 120.300 -0.254 0.000 2.804 77 Y HA -0.037 4.514 4.550 0.000 0.000 0.338 77 Y C 1.728 177.370 175.900 -0.429 0.000 1.252 77 Y CA -0.371 57.551 58.100 -0.296 0.000 1.576 77 Y CB 0.032 38.374 38.460 -0.197 0.000 1.223 77 Y HN 0.348 nan 8.280 nan 0.000 0.536 78 G N 5.553 114.319 108.800 -0.057 0.000 2.346 78 G HA2 0.291 4.251 3.960 0.000 0.000 0.275 78 G HA3 0.291 4.251 3.960 0.000 0.000 0.275 78 G C -0.425 174.425 174.900 -0.083 0.000 1.190 78 G CA -0.353 44.757 45.100 0.017 0.000 1.015 78 G HN 0.536 nan 8.290 nan 0.000 0.441 79 I N 3.094 123.529 120.570 -0.224 0.000 2.474 79 I HA 0.437 4.607 4.170 0.000 0.000 0.294 79 I C -1.276 174.583 176.117 -0.430 0.000 1.005 79 I CA -1.096 60.121 61.300 -0.137 0.000 1.113 79 I CB 2.115 40.235 38.000 0.200 0.000 1.289 79 I HN 0.538 nan 8.210 nan 0.000 0.436 80 W N 8.895 129.912 121.300 -0.471 0.000 2.429 80 W HA 0.564 5.225 4.660 0.000 0.000 0.314 80 W C -1.713 174.724 176.519 -0.137 0.000 1.062 80 W CA -0.777 56.362 57.345 -0.344 0.000 1.211 80 W CB 1.122 30.483 29.460 -0.165 0.000 1.305 80 W HN 0.252 nan 8.180 nan 0.000 0.476 81 L N 6.365 127.733 121.223 0.242 0.000 2.465 81 L HA 0.654 4.994 4.340 0.000 0.000 0.257 81 L C -1.462 175.541 176.870 0.221 0.000 0.988 81 L CA -0.782 54.151 54.840 0.154 0.000 0.827 81 L CB 2.270 44.433 42.059 0.173 0.000 1.397 81 L HN 0.576 nan 8.230 nan 0.000 0.410 82 R N 3.115 123.756 120.500 0.236 0.000 2.574 82 R HA 0.568 4.909 4.340 0.000 0.000 0.288 82 R C -1.758 174.853 176.300 0.520 0.000 1.004 82 R CA -0.613 55.695 56.100 0.346 0.000 0.895 82 R CB 2.439 32.853 30.300 0.189 0.000 1.191 82 R HN 0.569 nan 8.270 nan 0.000 0.444 83 Y N -0.190 120.319 120.300 0.348 0.000 2.409 83 Y HA 0.416 4.966 4.550 0.000 0.000 0.343 83 Y C -0.761 175.201 175.900 0.104 0.000 0.973 83 Y CA -1.303 56.947 58.100 0.250 0.000 1.064 83 Y CB 1.330 39.935 38.460 0.242 0.000 1.207 83 Y HN 0.445 nan 8.280 nan 0.000 0.452 84 Q N 3.168 122.766 119.800 -0.337 0.000 2.278 84 Q HA 0.676 5.016 4.340 0.000 0.000 0.257 84 Q C -1.282 174.533 176.000 -0.308 0.000 0.928 84 Q CA -0.447 54.938 55.803 -0.697 0.000 0.932 84 Q CB 0.967 29.054 28.738 -1.085 0.000 1.221 84 Q HN 0.965 nan 8.270 nan 0.000 0.434 85 S N 3.371 118.917 115.700 -0.256 0.000 2.584 85 S HA 0.285 4.755 4.470 0.000 0.000 0.280 85 S C -0.281 174.280 174.600 -0.065 0.000 1.162 85 S CA -0.943 57.200 58.200 -0.096 0.000 0.951 85 S CB 1.611 64.799 63.200 -0.021 0.000 1.108 85 S HN 0.942 nan 8.310 nan 0.000 0.464 86 R N 0.268 120.753 120.500 -0.026 0.000 3.804 86 R HA -0.262 4.078 4.340 0.000 0.000 0.286 86 R C 0.307 176.613 176.300 0.009 0.000 1.192 86 R CA 1.822 57.919 56.100 -0.005 0.000 0.801 86 R CB -1.822 28.479 30.300 0.003 0.000 1.180 86 R HN 1.111 nan 8.270 nan 0.000 0.509 87 T N -4.848 109.709 114.554 0.004 0.000 2.554 87 T HA 0.360 4.710 4.350 0.000 0.000 0.230 87 T C 0.169 174.859 174.700 -0.017 0.000 1.907 87 T CA 0.218 62.330 62.100 0.021 0.000 0.936 87 T CB -0.171 68.734 68.868 0.062 0.000 2.254 87 T HN 0.296 nan 8.240 nan 0.000 0.375 88 G N -0.394 108.397 108.800 -0.016 0.000 2.849 88 G HA2 0.600 4.560 3.960 0.000 0.000 0.174 88 G HA3 0.600 4.560 3.960 0.000 0.000 0.174 88 G C -1.311 173.523 174.900 -0.109 0.000 1.370 88 G CA -0.424 44.656 45.100 -0.034 0.000 1.040 88 G HN 0.562 nan 8.290 nan 0.000 0.582 89 Y N -0.112 120.076 120.300 -0.187 0.000 2.323 89 Y HA 0.525 5.076 4.550 0.000 0.000 0.331 89 Y C -0.083 175.615 175.900 -0.337 0.000 1.092 89 Y CA -0.219 57.770 58.100 -0.185 0.000 1.150 89 Y CB 1.623 40.051 38.460 -0.054 0.000 1.200 89 Y HN 0.348 nan 8.280 nan 0.000 0.472 90 H N 0.751 119.795 119.070 -0.044 0.000 2.572 90 H HA 0.349 4.905 4.556 0.000 0.000 0.359 90 H C -0.468 175.012 175.328 0.253 0.000 1.134 90 H CA -1.159 54.916 56.048 0.045 0.000 1.187 90 H CB 0.880 30.639 29.762 -0.006 0.000 1.597 90 H HN 0.573 nan 8.280 nan 0.000 0.524 91 N N 1.674 120.581 118.700 0.345 0.000 2.503 91 N HA 0.300 5.040 4.740 0.000 0.000 0.267 91 N C -0.703 175.031 175.510 0.374 0.000 1.214 91 N CA 0.029 53.296 53.050 0.362 0.000 0.959 91 N CB 1.126 39.817 38.487 0.339 0.000 1.142 91 N HN 0.475 nan 8.380 nan 0.000 0.455 92 M N 1.508 121.346 119.600 0.396 0.000 2.365 92 M HA 0.207 4.687 4.480 0.000 0.000 0.287 92 M C -2.020 174.499 176.300 0.364 0.000 1.154 92 M CA -0.546 54.938 55.300 0.307 0.000 0.941 92 M CB 2.085 34.847 32.600 0.269 0.000 1.704 92 M HN 0.484 nan 8.290 nan 0.000 0.479 93 Y N 3.924 124.312 120.300 0.147 0.000 2.464 93 Y HA 0.534 5.084 4.550 0.000 0.000 0.326 93 Y C -1.051 174.930 175.900 0.136 0.000 0.969 93 Y CA -0.539 57.631 58.100 0.116 0.000 1.270 93 Y CB 0.676 39.110 38.460 -0.043 0.000 1.103 93 Y HN 0.378 nan 8.280 nan 0.000 0.491 94 K N 5.368 125.827 120.400 0.097 0.000 2.265 94 K HA 0.228 4.548 4.320 0.000 0.000 0.267 94 K C -1.198 175.553 176.600 0.252 0.000 0.994 94 K CA -0.429 56.003 56.287 0.243 0.000 0.860 94 K CB 1.497 34.179 32.500 0.302 0.000 1.099 94 K HN 0.820 nan 8.250 nan 0.000 0.448 95 E N 4.783 125.113 120.200 0.216 0.000 2.145 95 E HA 0.233 4.583 4.350 0.000 0.000 0.262 95 E C -1.409 175.222 176.600 0.051 0.000 0.883 95 E CA -0.686 55.747 56.400 0.055 0.000 0.748 95 E CB 0.640 30.407 29.700 0.111 0.000 1.140 95 E HN 0.468 nan 8.360 nan 0.000 0.417 96 Y N 1.830 122.202 120.300 0.120 0.000 2.553 96 Y HA 0.514 5.064 4.550 0.000 0.000 0.347 96 Y C -0.516 175.455 175.900 0.118 0.000 1.019 96 Y CA -1.545 56.619 58.100 0.107 0.000 1.032 96 Y CB 0.646 39.160 38.460 0.092 0.000 1.284 96 Y HN 0.244 nan 8.280 nan 0.000 0.466 97 R N 2.576 123.146 120.500 0.117 0.000 2.491 97 R HA 0.288 4.628 4.340 0.000 0.000 0.283 97 R C -1.672 174.736 176.300 0.180 0.000 1.072 97 R CA 0.612 56.772 56.100 0.099 0.000 1.048 97 R CB 0.571 30.945 30.300 0.122 0.000 0.983 97 R HN 1.112 nan 8.270 nan 0.000 0.450 98 D N 0.505 120.986 120.400 0.136 0.000 2.596 98 D HA 0.261 4.901 4.640 0.000 0.000 0.262 98 D C 0.154 176.534 176.300 0.134 0.000 1.210 98 D CA -0.449 53.681 54.000 0.216 0.000 0.873 98 D CB 1.970 43.014 40.800 0.406 0.000 1.408 98 D HN 0.409 nan 8.370 nan 0.000 0.441 99 T N -0.643 113.980 114.554 0.114 0.000 2.735 99 T HA 0.144 4.494 4.350 0.000 0.000 0.256 99 T C 0.520 175.347 174.700 0.211 0.000 1.042 99 T CA 0.964 63.116 62.100 0.087 0.000 1.147 99 T CB 0.014 68.899 68.868 0.029 0.000 0.865 99 T HN 0.385 nan 8.240 nan 0.000 0.421 100 T N -1.007 113.687 114.554 0.233 0.000 2.700 100 T HA 0.354 4.704 4.350 0.000 0.000 0.307 100 T C -0.106 174.551 174.700 -0.072 0.000 1.580 100 T CA -0.821 61.414 62.100 0.226 0.000 0.992 100 T CB 0.435 69.371 68.868 0.114 0.000 1.577 100 T HN -0.192 nan 8.240 nan 0.000 0.496 101 L N 1.216 122.311 121.223 -0.213 0.000 2.042 101 L HA 0.069 4.410 4.340 0.000 0.000 0.210 101 L C 1.061 177.838 176.870 -0.154 0.000 1.076 101 L CA 1.594 56.289 54.840 -0.241 0.000 0.749 101 L CB -1.517 40.517 42.059 -0.041 0.000 0.893 101 L HN 0.570 nan 8.230 nan 0.000 0.432 102 N N 0.957 119.587 118.700 -0.116 0.000 2.406 102 N HA 0.311 5.052 4.740 0.000 0.000 0.269 102 N C 1.226 176.652 175.510 -0.139 0.000 1.210 102 N CA 1.012 53.969 53.050 -0.156 0.000 0.966 102 N CB 0.784 39.193 38.487 -0.131 0.000 1.293 102 N HN 0.411 nan 8.380 nan 0.000 0.491 103 G N 0.804 109.495 108.800 -0.181 0.000 3.033 103 G HA2 -0.225 3.736 3.960 0.000 0.000 0.196 103 G HA3 -0.225 3.736 3.960 0.000 0.000 0.196 103 G C 0.999 175.831 174.900 -0.114 0.000 1.078 103 G CA 0.251 45.278 45.100 -0.121 0.000 0.805 103 G HN 0.601 nan 8.290 nan 0.000 0.472 104 A N 0.810 123.573 122.820 -0.094 0.000 1.902 104 A HA 0.235 4.555 4.320 0.000 0.000 0.217 104 A C 2.612 180.088 177.584 -0.180 0.000 1.181 104 A CA 3.332 55.404 52.037 0.058 0.000 0.623 104 A CB -0.723 18.302 19.000 0.041 0.000 0.818 104 A HN 1.170 nan 8.150 nan 0.000 0.443 105 V N -0.186 119.373 119.914 -0.591 0.000 2.307 105 V HA -0.250 3.870 4.120 0.000 0.000 0.245 105 V C 2.461 178.223 176.094 -0.553 0.000 1.045 105 V CA 2.187 63.895 62.300 -0.986 0.000 1.024 105 V CB -1.004 30.052 31.823 -1.278 0.000 0.651 105 V HN 0.735 nan 8.190 nan 0.000 0.449 106 E N 0.055 120.045 120.200 -0.350 0.000 2.072 106 E HA -0.287 4.064 4.350 0.000 0.000 0.191 106 E C 2.359 178.846 176.600 -0.190 0.000 0.985 106 E CA 1.508 57.788 56.400 -0.200 0.000 0.801 106 E CB -0.081 29.502 29.700 -0.196 0.000 0.750 106 E HN 0.682 nan 8.360 nan 0.000 0.452 107 Q N -0.707 118.949 119.800 -0.240 0.000 2.119 107 Q HA -0.133 4.208 4.340 0.000 0.000 0.201 107 Q C 2.099 177.842 176.000 -0.429 0.000 0.972 107 Q CA 1.066 56.698 55.803 -0.285 0.000 0.847 107 Q CB 0.129 28.724 28.738 -0.237 0.000 0.903 107 Q HN 0.303 nan 8.270 nan 0.000 0.433 108 M N -0.868 118.425 119.600 -0.512 0.000 2.156 108 M HA -0.137 4.343 4.480 0.000 0.000 0.264 108 M C 1.721 177.838 176.300 -0.306 0.000 1.067 108 M CA 1.392 56.421 55.300 -0.452 0.000 1.131 108 M CB -0.951 31.455 32.600 -0.324 0.000 1.368 108 M HN 0.232 nan 8.290 nan 0.000 0.416 109 Y N 0.422 120.581 120.300 -0.235 0.000 2.145 109 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 109 Y C 2.920 178.693 175.900 -0.212 0.000 1.145 109 Y CA 2.124 60.105 58.100 -0.199 0.000 1.148 109 Y CB -1.258 37.060 38.460 -0.237 0.000 0.981 109 Y HN 0.265 nan 8.280 nan 0.000 0.507 110 T N -0.552 113.961 114.554 -0.069 0.000 2.720 110 T HA -0.201 4.150 4.350 0.000 0.000 0.268 110 T C 1.719 176.304 174.700 -0.192 0.000 1.037 110 T CA 1.936 63.960 62.100 -0.127 0.000 1.144 110 T CB -0.169 68.623 68.868 -0.127 0.000 0.864 110 T HN 0.465 nan 8.240 nan 0.000 0.444 111 E N 0.235 120.275 120.200 -0.267 0.000 2.106 111 E HA -0.061 4.289 4.350 0.000 0.000 0.192 111 E C 2.368 178.540 176.600 -0.714 0.000 0.984 111 E CA 1.121 57.275 56.400 -0.411 0.000 0.806 111 E CB -0.170 29.304 29.700 -0.376 0.000 0.750 111 E HN 0.549 nan 8.360 nan 0.000 0.458 112 M N 0.508 119.834 119.600 -0.457 0.000 2.117 112 M HA -0.144 4.337 4.480 0.000 0.000 0.262 112 M C 2.554 178.748 176.300 -0.176 0.000 1.065 112 M CA 1.342 56.461 55.300 -0.302 0.000 1.114 112 M CB -0.332 32.291 32.600 0.038 0.000 1.361 112 M HN 0.134 nan 8.290 nan 0.000 0.408 113 A N -0.372 122.371 122.820 -0.129 0.000 1.845 113 A HA -0.163 4.157 4.320 0.000 0.000 0.215 113 A C 2.316 179.843 177.584 -0.095 0.000 1.195 113 A CA 2.300 54.284 52.037 -0.088 0.000 0.616 113 A CB -1.004 17.936 19.000 -0.100 0.000 0.832 113 A HN 0.406 nan 8.150 nan 0.000 0.443 114 S N -0.790 114.835 115.700 -0.125 0.000 2.336 114 S HA -0.137 4.334 4.470 0.000 0.000 0.214 114 S C 2.337 176.887 174.600 -0.082 0.000 1.032 114 S CA 1.438 59.577 58.200 -0.102 0.000 1.001 114 S CB -0.320 62.819 63.200 -0.101 0.000 0.953 114 S HN 0.624 nan 8.310 nan 0.000 0.430 115 R N 1.258 121.677 120.500 -0.134 0.000 2.061 115 R HA 0.026 4.366 4.340 0.000 0.000 0.230 115 R C 1.654 177.996 176.300 0.069 0.000 1.140 115 R CA 1.589 57.662 56.100 -0.044 0.000 0.940 115 R CB -1.783 28.504 30.300 -0.021 0.000 0.839 115 R HN 0.525 nan 8.270 nan 0.000 0.429 116 H N 0.172 119.185 119.070 -0.096 0.000 2.539 116 H HA 0.299 4.855 4.556 0.000 0.000 0.269 116 H C -0.116 175.266 175.328 0.089 0.000 0.980 116 H CA -0.180 55.783 56.048 -0.142 0.000 1.152 116 H CB -0.149 29.321 29.762 -0.488 0.000 1.407 116 H HN 0.022 nan 8.280 nan 0.000 0.564 117 R N 0.040 120.630 120.500 0.150 0.000 1.654 117 R HA -0.104 4.236 4.340 0.000 0.000 0.396 117 R C -1.786 174.609 176.300 0.158 0.000 1.258 117 R CA 0.315 56.498 56.100 0.139 0.000 1.036 117 R CB -1.451 28.923 30.300 0.122 0.000 3.126 117 R HN 0.140 nan 8.270 nan 0.000 0.490 118 V N 4.381 124.327 119.914 0.054 0.000 3.204 118 V HA 0.824 4.944 4.120 0.000 0.000 0.298 118 V C -0.564 175.504 176.094 -0.045 0.000 1.328 118 V CA -0.590 61.735 62.300 0.042 0.000 1.035 118 V CB 2.547 34.426 31.823 0.094 0.000 1.095 118 V HN 0.839 nan 8.190 nan 0.000 0.442 119 R N 1.156 121.614 120.500 -0.069 0.000 3.006 119 R HA 0.610 4.951 4.340 0.000 0.000 0.261 119 R C -0.047 176.166 176.300 -0.144 0.000 1.113 119 R CA -0.597 55.407 56.100 -0.159 0.000 0.973 119 R CB 0.343 30.608 30.300 -0.060 0.000 1.341 119 R HN 0.418 nan 8.270 nan 0.000 0.437 120 F N 1.330 121.276 119.950 -0.007 0.000 1.982 120 F HA -0.043 4.484 4.527 0.000 0.000 0.299 120 F C -0.497 175.315 175.800 0.019 0.000 1.290 120 F CA 1.048 59.046 58.000 -0.003 0.000 1.182 120 F CB -1.603 37.393 39.000 -0.006 0.000 0.951 120 F HN 0.410 nan 8.300 nan 0.000 0.513 121 P HA -0.246 nan 4.420 nan 0.000 0.228 121 P C -0.004 177.398 177.300 0.171 0.000 1.155 121 P CA 1.142 64.348 63.100 0.175 0.000 0.873 121 P CB -0.704 31.069 31.700 0.122 0.000 0.769 122 C N 0.956 120.374 119.300 0.196 0.000 2.555 122 C HA 0.226 4.686 4.460 0.000 0.000 0.385 122 C C 1.420 176.568 174.990 0.264 0.000 1.296 122 C CA -0.937 58.236 59.018 0.259 0.000 1.757 122 C CB -1.947 25.958 27.740 0.275 0.000 2.445 122 C HN 0.367 nan 8.230 nan 0.000 0.571 123 I N 3.796 124.468 120.570 0.171 0.000 2.841 123 I HA -0.320 3.850 4.170 0.000 0.000 0.170 123 I C 0.050 176.371 176.117 0.339 0.000 0.904 123 I CA 1.661 63.055 61.300 0.156 0.000 2.646 123 I CB -0.020 37.880 38.000 -0.167 0.000 0.685 123 I HN 0.955 nan 8.210 nan 0.000 0.365 124 Q N 0.878 120.845 119.800 0.278 0.000 2.055 124 Q HA 0.627 4.967 4.340 0.000 0.000 0.429 124 Q C -1.027 175.060 176.000 0.145 0.000 0.427 124 Q CA 0.112 56.085 55.803 0.282 0.000 1.085 124 Q CB 0.730 29.656 28.738 0.313 0.000 0.703 124 Q HN 0.821 nan 8.270 nan 0.000 0.351 125 I N -3.486 117.089 120.570 0.008 0.000 3.193 125 I HA 0.381 4.551 4.170 0.000 0.000 0.318 125 I C -0.838 175.126 176.117 -0.255 0.000 1.420 125 I CA -0.866 60.355 61.300 -0.133 0.000 0.910 125 I CB 1.086 38.908 38.000 -0.295 0.000 1.277 125 I HN 0.564 nan 8.210 nan 0.000 0.516 126 I N -1.075 119.277 120.570 -0.363 0.000 4.079 126 I HA 0.369 4.539 4.170 0.000 0.000 0.276 126 I C 0.145 176.068 176.117 -0.324 0.000 1.146 126 I CA -0.066 60.943 61.300 -0.485 0.000 1.324 126 I CB 0.721 38.074 38.000 -1.079 0.000 1.638 126 I HN 0.487 nan 8.210 nan 0.000 0.436 127 K N 0.309 120.609 120.400 -0.168 0.000 2.555 127 K HA 0.465 4.786 4.320 0.000 0.000 0.279 127 K C -1.117 175.421 176.600 -0.104 0.000 0.986 127 K CA -0.454 55.794 56.287 -0.064 0.000 0.880 127 K CB 3.065 35.681 32.500 0.194 0.000 1.474 127 K HN -0.151 nan 8.250 nan 0.000 0.433 128 T N 0.050 114.549 114.554 -0.092 0.000 2.841 128 T HA 0.685 5.036 4.350 0.000 0.000 0.285 128 T C -1.752 173.016 174.700 0.115 0.000 0.991 128 T CA -0.466 61.635 62.100 0.002 0.000 0.966 128 T CB 1.087 69.925 68.868 -0.051 0.000 0.962 128 T HN 0.587 nan 8.240 nan 0.000 0.438 129 A N 4.219 127.133 122.820 0.155 0.000 2.409 129 A HA 0.637 4.957 4.320 0.000 0.000 0.300 129 A C 0.602 178.257 177.584 0.119 0.000 1.273 129 A CA -0.589 51.540 52.037 0.153 0.000 0.774 129 A CB 0.176 19.284 19.000 0.181 0.000 1.144 129 A HN 1.138 nan 8.150 nan 0.000 0.472 130 T N -0.365 114.233 114.554 0.074 0.000 2.836 130 T HA 0.282 4.632 4.350 0.000 0.000 0.343 130 T C 0.216 174.904 174.700 -0.020 0.000 1.081 130 T CA 0.512 62.579 62.100 -0.055 0.000 1.126 130 T CB 0.439 69.277 68.868 -0.051 0.000 1.060 130 T HN 1.575 nan 8.240 nan 0.000 0.536 131 V N 1.260 121.142 119.914 -0.054 0.000 3.242 131 V HA 0.353 4.474 4.120 0.000 0.000 0.298 131 V C -0.863 175.240 176.094 0.015 0.000 1.352 131 V CA -1.055 61.243 62.300 -0.004 0.000 1.052 131 V CB 2.326 34.145 31.823 -0.005 0.000 1.101 131 V HN 1.136 nan 8.190 nan 0.000 0.446 132 H N 2.673 121.711 119.070 -0.053 0.000 2.505 132 H HA 0.280 4.836 4.556 0.000 0.000 0.355 132 H C 0.833 176.120 175.328 -0.068 0.000 1.179 132 H CA 0.825 56.844 56.048 -0.047 0.000 1.343 132 H CB 1.493 31.184 29.762 -0.119 0.000 1.501 132 H HN 0.705 nan 8.280 nan 0.000 0.569 133 F N 1.635 121.594 119.950 0.013 0.000 2.095 133 F HA -0.123 4.404 4.527 0.000 0.000 0.298 133 F C 2.317 178.103 175.800 -0.024 0.000 1.104 133 F CA 1.015 58.988 58.000 -0.046 0.000 1.232 133 F CB -0.241 38.702 39.000 -0.095 0.000 0.987 133 F HN 0.324 nan 8.300 nan 0.000 0.475 134 K N 0.544 120.539 120.400 -0.675 0.000 2.148 134 K HA -0.120 4.200 4.320 0.000 0.000 0.204 134 K C 1.903 178.373 176.600 -0.215 0.000 1.050 134 K CA 1.208 57.224 56.287 -0.451 0.000 0.942 134 K CB -0.245 31.896 32.500 -0.598 0.000 0.724 134 K HN 0.294 nan 8.250 nan 0.000 0.446 135 L N 1.575 122.696 121.223 -0.169 0.000 2.191 135 L HA -0.137 4.204 4.340 0.000 0.000 0.212 135 L C 1.202 178.029 176.870 -0.071 0.000 1.103 135 L CA 0.816 55.593 54.840 -0.105 0.000 0.769 135 L CB -1.084 40.932 42.059 -0.072 0.000 0.908 135 L HN 0.372 nan 8.230 nan 0.000 0.438 136 C N 0.698 119.968 119.300 -0.051 0.000 2.601 136 C HA 0.219 4.680 4.460 0.000 0.000 0.405 136 C C 0.606 175.579 174.990 -0.029 0.000 1.441 136 C CA -0.983 58.019 59.018 -0.027 0.000 1.555 136 C CB -1.436 26.299 27.740 -0.008 0.000 2.450 136 C HN 0.333 nan 8.230 nan 0.000 0.614 137 K N 4.087 124.476 120.400 -0.018 0.000 2.646 137 K HA 0.555 4.876 4.320 0.000 0.000 0.210 137 K C -0.720 175.885 176.600 0.009 0.000 1.020 137 K CA -0.279 55.996 56.287 -0.020 0.000 1.040 137 K CB 0.650 33.126 32.500 -0.039 0.000 1.253 137 K HN 0.869 nan 8.250 nan 0.000 0.532 138 R N 1.482 121.997 120.500 0.024 0.000 7.734 138 R HA -0.060 4.280 4.340 0.000 0.000 0.253 138 R C -1.348 174.990 176.300 0.065 0.000 0.827 138 R CA -0.023 56.103 56.100 0.044 0.000 1.919 138 R CB 0.033 30.375 30.300 0.070 0.000 1.153 138 R HN 0.762 nan 8.270 nan 0.000 0.927 139 D N -0.519 119.919 120.400 0.063 0.000 2.116 139 D HA 0.010 4.651 4.640 0.000 0.000 0.347 139 D C 0.501 176.820 176.300 0.032 0.000 1.045 139 D CA -0.100 53.916 54.000 0.027 0.000 0.885 139 D CB 0.027 40.828 40.800 0.002 0.000 1.654 139 D HN 0.371 nan 8.370 nan 0.000 0.533 140 N N 0.658 119.408 118.700 0.083 0.000 2.080 140 N HA -0.101 4.639 4.740 0.000 0.000 0.189 140 N C 1.650 177.280 175.510 0.200 0.000 1.036 140 N CA 2.669 55.800 53.050 0.136 0.000 0.846 140 N CB -0.219 38.359 38.487 0.153 0.000 1.015 140 N HN 0.370 nan 8.380 nan 0.000 0.423 141 T N 0.021 114.688 114.554 0.188 0.000 2.770 141 T HA -0.036 4.314 4.350 0.000 0.000 0.263 141 T C 1.571 176.405 174.700 0.223 0.000 1.039 141 T CA 0.876 63.118 62.100 0.237 0.000 1.142 141 T CB -0.303 68.668 68.868 0.171 0.000 0.868 141 T HN 0.243 nan 8.240 nan 0.000 0.435 142 K N 1.096 121.573 120.400 0.129 0.000 2.097 142 K HA -0.052 4.268 4.320 0.000 0.000 0.206 142 K C 2.609 179.217 176.600 0.013 0.000 1.049 142 K CA 0.848 57.196 56.287 0.101 0.000 0.933 142 K CB -0.301 32.241 32.500 0.070 0.000 0.717 142 K HN 0.155 nan 8.250 nan 0.000 0.442 143 Q N 0.542 120.255 119.800 -0.146 0.000 2.096 143 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 143 Q C 2.057 177.752 176.000 -0.508 0.000 0.982 143 Q CA 1.683 57.275 55.803 -0.352 0.000 0.850 143 Q CB -0.227 28.177 28.738 -0.557 0.000 0.901 143 Q HN 0.345 nan 8.270 nan 0.000 0.422 144 F N -0.650 119.345 119.950 0.076 0.000 2.146 144 F HA -0.153 4.374 4.527 0.000 0.000 0.298 144 F C 2.439 178.303 175.800 0.107 0.000 1.096 144 F CA 1.313 59.361 58.000 0.080 0.000 1.275 144 F CB -0.900 38.144 39.000 0.073 0.000 1.008 144 F HN 0.347 nan 8.300 nan 0.000 0.480 145 H N 0.732 119.862 119.070 0.101 0.000 2.353 145 H HA -0.170 4.386 4.556 0.000 0.000 0.300 145 H C 2.463 177.815 175.328 0.040 0.000 1.090 145 H CA 1.646 57.730 56.048 0.061 0.000 1.327 145 H CB -0.008 29.779 29.762 0.043 0.000 1.383 145 H HN 0.222 nan 8.280 nan 0.000 0.508 146 K N 0.737 121.041 120.400 -0.160 0.000 2.044 146 K HA -0.167 4.153 4.320 0.000 0.000 0.210 146 K C 2.536 179.098 176.600 -0.063 0.000 1.049 146 K CA 1.931 58.154 56.287 -0.107 0.000 0.927 146 K CB -0.181 32.314 32.500 -0.009 0.000 0.713 146 K HN 0.326 nan 8.250 nan 0.000 0.443 147 S N 0.567 116.242 115.700 -0.042 0.000 2.382 147 S HA -0.168 4.302 4.470 0.000 0.000 0.228 147 S C 1.488 176.108 174.600 0.032 0.000 1.027 147 S CA 1.566 59.776 58.200 0.017 0.000 0.991 147 S CB -0.385 62.835 63.200 0.034 0.000 0.823 147 S HN 0.316 nan 8.310 nan 0.000 0.469 148 D N 1.908 122.311 120.400 0.004 0.000 2.123 148 D HA -0.006 4.634 4.640 0.000 0.000 0.196 148 D C 1.837 178.088 176.300 -0.080 0.000 0.992 148 D CA 1.277 55.278 54.000 0.002 0.000 0.833 148 D CB -0.463 40.386 40.800 0.082 0.000 0.954 148 D HN 0.516 nan 8.370 nan 0.000 0.455 149 I N 0.518 120.949 120.570 -0.231 0.000 2.454 149 I HA -0.210 3.960 4.170 0.000 0.000 0.254 149 I C 2.234 178.290 176.117 -0.101 0.000 1.156 149 I CA 0.677 61.807 61.300 -0.282 0.000 1.433 149 I CB -0.151 37.475 38.000 -0.623 0.000 1.082 149 I HN -0.056 nan 8.210 nan 0.000 0.432 150 K N 1.109 121.520 120.400 0.017 0.000 2.228 150 K HA -0.213 4.107 4.320 0.000 0.000 0.205 150 K C 1.483 178.185 176.600 0.170 0.000 1.045 150 K CA 1.468 57.826 56.287 0.120 0.000 0.931 150 K CB -0.128 32.446 32.500 0.123 0.000 0.727 150 K HN 0.348 nan 8.250 nan 0.000 0.458 151 F N -1.116 118.810 119.950 -0.041 0.000 2.069 151 F HA 0.145 4.672 4.527 0.000 0.000 0.287 151 F C -1.065 174.746 175.800 0.020 0.000 1.369 151 F CA -0.539 57.435 58.000 -0.044 0.000 1.125 151 F CB -1.814 37.110 39.000 -0.127 0.000 0.947 151 F HN -0.045 nan 8.300 nan 0.000 0.508 152 P HA -0.254 nan 4.420 nan 0.000 0.148 152 P C 0.993 178.558 177.300 0.442 0.000 0.548 152 P CA 2.555 65.904 63.100 0.415 0.000 0.593 152 P CB -0.792 31.043 31.700 0.224 0.000 0.364 153 L N -2.854 118.547 121.223 0.296 0.000 2.467 153 L HA 0.063 4.403 4.340 0.000 0.000 0.213 153 L C 2.314 179.243 176.870 0.099 0.000 1.053 153 L CA 0.248 55.199 54.840 0.184 0.000 0.847 153 L CB -0.490 41.670 42.059 0.167 0.000 1.075 153 L HN -0.207 nan 8.230 nan 0.000 0.479 154 V N 0.252 120.153 119.914 -0.022 0.000 2.257 154 V HA -0.406 3.714 4.120 0.000 0.000 0.257 154 V C 2.285 178.318 176.094 -0.102 0.000 1.077 154 V CA 2.431 64.633 62.300 -0.164 0.000 1.063 154 V CB -1.110 30.488 31.823 -0.376 0.000 0.664 154 V HN 0.339 nan 8.190 nan 0.000 0.450 155 Y N -0.088 120.271 120.300 0.098 0.000 2.241 155 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 155 Y C 2.181 178.124 175.900 0.071 0.000 1.166 155 Y CA 1.364 59.528 58.100 0.107 0.000 1.203 155 Y CB -0.603 37.947 38.460 0.150 0.000 0.977 155 Y HN 0.171 nan 8.280 nan 0.000 0.529 156 R N 0.764 121.393 120.500 0.214 0.000 2.925 156 R HA -0.284 4.056 4.340 0.000 0.000 0.122 156 R C 2.038 178.390 176.300 0.087 0.000 0.548 156 R CA 1.342 57.523 56.100 0.134 0.000 1.661 156 R CB -0.208 30.173 30.300 0.135 0.000 0.505 156 R HN 0.206 nan 8.270 nan 0.000 0.600 157 K N -0.997 119.437 120.400 0.057 0.000 7.180 157 K HA -0.311 4.009 4.320 0.000 0.000 0.429 157 K C 1.279 177.891 176.600 0.020 0.000 0.593 157 K CA 2.584 58.895 56.287 0.038 0.000 1.589 157 K CB -1.773 30.776 32.500 0.080 0.000 1.237 157 K HN 0.340 nan 8.250 nan 0.000 0.855 158 V N 1.299 121.227 119.914 0.024 0.000 2.440 158 V HA -0.469 3.651 4.120 0.000 0.000 0.273 158 V C 2.397 178.502 176.094 0.018 0.000 1.166 158 V CA 2.571 64.886 62.300 0.024 0.000 1.132 158 V CB -0.590 31.273 31.823 0.066 0.000 0.735 158 V HN 0.435 nan 8.190 nan 0.000 0.460 159 R N -0.043 120.465 120.500 0.012 0.000 2.507 159 R HA -0.183 4.158 4.340 0.000 0.000 0.197 159 R C 0.295 176.590 176.300 -0.009 0.000 0.952 159 R CA 2.227 58.326 56.100 -0.002 0.000 0.778 159 R CB -2.889 27.400 30.300 -0.019 0.000 0.719 159 R HN 0.433 nan 8.270 nan 0.000 0.447 160 P HA -0.146 nan 4.420 nan 0.000 0.219 160 P C -1.172 176.118 177.300 -0.015 0.000 1.161 160 P CA 2.099 65.188 63.100 -0.019 0.000 0.909 160 P CB -1.248 30.438 31.700 -0.023 0.000 0.793 161 P HA 0.086 nan 4.420 nan 0.000 0.245 161 P C 1.189 178.484 177.300 -0.009 0.000 1.212 161 P CA 0.807 63.900 63.100 -0.011 0.000 0.774 161 P CB -0.533 31.159 31.700 -0.012 0.000 0.999 162 T N -0.076 114.473 114.554 -0.008 0.000 2.737 162 T HA -0.198 4.152 4.350 0.000 0.000 0.269 162 T C 1.851 176.548 174.700 -0.005 0.000 1.040 162 T CA 1.265 63.362 62.100 -0.004 0.000 1.142 162 T CB -0.355 68.511 68.868 -0.005 0.000 0.861 162 T HN 0.023 nan 8.240 nan 0.000 0.456 163 R N 1.180 121.675 120.500 -0.007 0.000 2.377 163 R HA 0.064 4.404 4.340 0.000 0.000 0.207 163 R C 2.096 178.392 176.300 -0.006 0.000 1.075 163 R CA 0.907 57.002 56.100 -0.007 0.000 1.035 163 R CB -0.135 30.160 30.300 -0.009 0.000 0.857 163 R HN 0.329 nan 8.270 nan 0.000 0.475 164 K N -0.529 119.868 120.400 -0.006 0.000 2.128 164 K HA -0.017 4.303 4.320 0.000 0.000 0.202 164 K C 1.625 178.223 176.600 -0.004 0.000 1.050 164 K CA 0.533 56.817 56.287 -0.006 0.000 0.966 164 K CB -0.047 32.449 32.500 -0.007 0.000 0.759 164 K HN 0.217 nan 8.250 nan 0.000 0.454 165 L N 0.692 121.913 121.223 -0.003 0.000 1.899 165 L HA -0.222 4.118 4.340 0.000 0.000 0.220 165 L C 0.944 177.813 176.870 -0.001 0.000 1.091 165 L CA 2.323 57.162 54.840 -0.001 0.000 0.781 165 L CB 0.035 42.095 42.059 0.001 0.000 0.886 165 L HN 0.305 nan 8.230 nan 0.000 0.430 166 K N -2.738 117.661 120.400 -0.001 0.000 3.449 166 K HA -0.095 4.226 4.320 0.000 0.000 0.253 166 K C 0.378 176.978 176.600 -0.000 0.000 0.841 166 K CA 0.619 56.906 56.287 -0.001 0.000 1.113 166 K CB -1.051 31.449 32.500 -0.001 0.000 1.358 166 K HN 0.634 nan 8.250 nan 0.000 0.703 167 T N 0.000 114.555 114.554 0.001 0.000 3.816 167 T HA 0.000 4.350 4.350 0.000 0.000 0.228 167 T CA 0.000 62.101 62.100 0.002 0.000 1.349 167 T CB 0.000 68.870 68.868 0.003 0.000 0.612 167 T HN 0.000 nan 8.240 nan 0.000 0.658