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 1rkr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIAGN DGMQFDKKEI TVSKScKQFT VNLKHPGKLA KNVMGHNWVL DATA SEQUENCE TKQADMQGAV NDGMAAGLDN NYVKKDDARV IAHTKVIGGG ETDSVTFDVS DATA SEQUENCE KLAAGEDYAY FCSFPGHFAL MKGVLKLVD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 E N -0.162 120.041 120.200 0.005 0.000 2.330 2 E HA 0.529 4.878 4.350 -0.000 0.000 0.256 2 E C -0.394 176.196 176.600 -0.016 0.000 1.146 2 E CA -0.518 55.863 56.400 -0.033 0.000 0.945 2 E CB 1.246 30.904 29.700 -0.070 0.000 1.182 2 E HN 0.675 nan 8.360 nan 0.000 0.480 3 c N 1.822 120.355 118.600 -0.112 0.000 2.624 3 c HA 0.384 4.954 4.570 -0.000 0.000 0.263 3 c C -0.775 172.882 174.090 -0.722 0.000 1.587 3 c CA -0.401 55.835 56.329 -0.154 0.000 1.718 3 c CB -1.733 40.728 42.510 -0.081 0.000 3.050 3 c HN 0.485 nan 8.230 nan 0.000 0.517 4 S N -0.778 114.468 115.700 -0.757 0.000 2.565 4 S HA 0.792 5.262 4.470 -0.000 0.000 0.269 4 S C -1.355 172.915 174.600 -0.550 0.000 1.153 4 S CA -0.660 56.996 58.200 -0.907 0.000 0.835 4 S CB 1.815 64.712 63.200 -0.506 0.000 1.122 4 S HN 0.138 nan 8.310 nan 0.000 0.462 5 V N 0.513 120.141 119.914 -0.477 0.000 3.087 5 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 5 V C -2.027 173.917 176.094 -0.251 0.000 1.187 5 V CA -0.648 61.517 62.300 -0.224 0.000 0.999 5 V CB 2.341 34.138 31.823 -0.042 0.000 1.049 5 V HN 1.023 nan 8.190 nan 0.000 0.431 6 D N 4.500 124.795 120.400 -0.175 0.000 2.303 6 D HA 0.538 5.177 4.640 -0.000 0.000 0.236 6 D C -0.622 175.591 176.300 -0.146 0.000 1.068 6 D CA 0.356 54.261 54.000 -0.158 0.000 0.830 6 D CB 1.998 42.737 40.800 -0.102 0.000 1.109 6 D HN 0.583 nan 8.370 nan 0.000 0.496 7 I N 1.300 121.762 120.570 -0.181 0.000 2.466 7 I HA 0.599 4.769 4.170 -0.000 0.000 0.289 7 I C -1.130 174.974 176.117 -0.023 0.000 1.026 7 I CA -0.756 60.456 61.300 -0.147 0.000 1.078 7 I CB 1.260 39.043 38.000 -0.361 0.000 1.249 7 I HN 0.380 nan 8.210 nan 0.000 0.429 8 A N 5.358 128.217 122.820 0.065 0.000 2.292 8 A HA 0.767 5.087 4.320 -0.000 0.000 0.319 8 A C -0.019 177.681 177.584 0.193 0.000 1.206 8 A CA -0.362 51.742 52.037 0.111 0.000 0.835 8 A CB 0.953 19.997 19.000 0.074 0.000 1.164 8 A HN 0.843 nan 8.150 nan 0.000 0.505 9 G N 2.231 111.105 108.800 0.122 0.000 2.335 9 G HA2 0.477 4.437 3.960 -0.000 0.000 0.316 9 G HA3 0.477 4.437 3.960 -0.000 0.000 0.316 9 G C -0.264 174.506 174.900 -0.215 0.000 1.129 9 G CA -0.560 44.441 45.100 -0.165 0.000 0.899 9 G HN 0.936 nan 8.290 nan 0.000 0.448 10 N N 0.621 119.223 118.700 -0.165 0.000 2.741 10 N HA 0.270 5.010 4.740 -0.000 0.000 0.310 10 N C 0.095 175.627 175.510 0.036 0.000 1.295 10 N CA -0.957 52.059 53.050 -0.056 0.000 0.893 10 N CB 0.969 39.452 38.487 -0.006 0.000 1.247 10 N HN 0.153 nan 8.380 nan 0.000 0.596 11 D N -1.392 119.058 120.400 0.084 0.000 2.312 11 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 11 D C 1.011 177.318 176.300 0.012 0.000 0.964 11 D CA 0.931 54.977 54.000 0.077 0.000 0.877 11 D CB -0.472 40.378 40.800 0.082 0.000 0.924 11 D HN 0.772 nan 8.370 nan 0.000 0.515 12 G N -0.104 108.689 108.800 -0.011 0.000 3.440 12 G HA2 0.080 4.040 3.960 -0.000 0.000 0.263 12 G HA3 0.080 4.040 3.960 -0.000 0.000 0.263 12 G C 0.687 175.533 174.900 -0.090 0.000 1.236 12 G CA -0.369 44.707 45.100 -0.040 0.000 0.927 12 G HN 0.155 nan 8.290 nan 0.000 0.530 13 M N -0.572 118.954 119.600 -0.124 0.000 2.302 13 M HA -0.199 4.280 4.480 -0.000 0.000 0.200 13 M C -0.577 175.545 176.300 -0.296 0.000 0.366 13 M CA 0.819 55.966 55.300 -0.255 0.000 0.440 13 M CB -0.996 31.419 32.600 -0.308 0.000 1.475 13 M HN 0.451 nan 8.290 nan 0.000 0.905 14 Q N -0.457 119.184 119.800 -0.264 0.000 2.433 14 Q HA 0.743 5.083 4.340 -0.000 0.000 0.279 14 Q C -1.214 174.645 176.000 -0.234 0.000 1.105 14 Q CA -0.821 54.853 55.803 -0.216 0.000 0.815 14 Q CB 1.702 30.390 28.738 -0.083 0.000 1.403 14 Q HN 0.271 nan 8.270 nan 0.000 0.435 15 F N 1.432 121.345 119.950 -0.062 0.000 2.458 15 F HA 0.171 4.697 4.527 -0.001 0.000 0.330 15 F C 0.929 176.746 175.800 0.028 0.000 1.082 15 F CA -1.137 56.860 58.000 -0.006 0.000 0.995 15 F CB 1.260 40.336 39.000 0.127 0.000 1.170 15 F HN 0.652 nan 8.300 nan 0.000 0.478 16 D N 0.100 120.650 120.400 0.249 0.000 2.312 16 D HA -0.080 4.560 4.640 -0.000 0.000 0.211 16 D C 0.083 176.471 176.300 0.147 0.000 0.964 16 D CA 0.913 55.000 54.000 0.145 0.000 0.877 16 D CB -0.040 40.816 40.800 0.093 0.000 0.924 16 D HN 0.127 nan 8.370 nan 0.000 0.515 17 K N 0.036 120.548 120.400 0.186 0.000 2.221 17 K HA 0.352 4.672 4.320 -0.000 0.000 0.258 17 K C 0.649 177.422 176.600 0.289 0.000 0.944 17 K CA -0.486 55.911 56.287 0.184 0.000 0.823 17 K CB 2.216 34.796 32.500 0.133 0.000 1.113 17 K HN -0.239 nan 8.250 nan 0.000 0.431 18 K N 1.094 121.626 120.400 0.220 0.000 2.353 18 K HA 0.111 4.430 4.320 -0.000 0.000 0.195 18 K C -0.427 176.273 176.600 0.166 0.000 1.031 18 K CA 0.264 56.651 56.287 0.168 0.000 1.079 18 K CB 0.851 33.407 32.500 0.093 0.000 0.857 18 K HN 0.572 nan 8.250 nan 0.000 0.535 19 E N 0.964 121.321 120.200 0.261 0.000 2.304 19 E HA 0.353 4.703 4.350 -0.000 0.000 0.277 19 E C -1.566 175.207 176.600 0.289 0.000 0.898 19 E CA -0.389 56.170 56.400 0.264 0.000 0.764 19 E CB 1.684 31.471 29.700 0.145 0.000 1.216 19 E HN -0.030 nan 8.360 nan 0.000 0.419 20 I N 2.624 123.404 120.570 0.349 0.000 2.465 20 I HA 0.285 4.454 4.170 -0.000 0.000 0.291 20 I C -0.441 175.750 176.117 0.123 0.000 1.014 20 I CA -0.573 60.842 61.300 0.191 0.000 1.093 20 I CB 2.305 40.377 38.000 0.119 0.000 1.267 20 I HN 0.382 nan 8.210 nan 0.000 0.431 21 T N 6.154 120.741 114.554 0.055 0.000 2.833 21 T HA 0.430 4.780 4.350 -0.000 0.000 0.297 21 T C -0.678 173.954 174.700 -0.114 0.000 1.015 21 T CA -0.376 61.726 62.100 0.003 0.000 0.963 21 T CB 0.547 69.442 68.868 0.046 0.000 0.955 21 T HN 0.200 nan 8.240 nan 0.000 0.449 22 V N 5.083 124.840 119.914 -0.262 0.000 2.408 22 V HA 0.361 4.481 4.120 -0.000 0.000 0.267 22 V C 0.878 176.879 176.094 -0.155 0.000 1.047 22 V CA -0.575 61.453 62.300 -0.452 0.000 0.937 22 V CB 1.249 32.692 31.823 -0.634 0.000 0.999 22 V HN 0.914 nan 8.190 nan 0.000 0.472 23 S N 4.030 119.700 115.700 -0.050 0.000 2.549 23 S HA 0.162 4.632 4.470 -0.000 0.000 0.279 23 S C 1.231 175.826 174.600 -0.009 0.000 1.321 23 S CA -0.404 57.794 58.200 -0.003 0.000 1.054 23 S CB 0.474 63.694 63.200 0.033 0.000 0.899 23 S HN 0.773 nan 8.310 nan 0.000 0.497 24 K N 2.518 122.916 120.400 -0.004 0.000 2.360 24 K HA -0.068 4.252 4.320 -0.000 0.000 0.201 24 K C 1.901 178.503 176.600 0.003 0.000 1.046 24 K CA 1.292 57.578 56.287 -0.001 0.000 0.945 24 K CB -0.133 32.370 32.500 0.006 0.000 0.750 24 K HN 0.672 nan 8.250 nan 0.000 0.464 25 S N 0.437 116.141 115.700 0.007 0.000 2.447 25 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 25 S C 1.098 175.700 174.600 0.004 0.000 1.006 25 S CA 0.333 58.536 58.200 0.006 0.000 0.957 25 S CB -0.326 62.879 63.200 0.007 0.000 0.773 25 S HN 0.242 nan 8.310 nan 0.000 0.507 26 c N 2.587 121.194 118.600 0.012 0.000 2.644 26 c HA 0.289 4.859 4.570 -0.000 0.000 0.417 26 c C 1.691 175.775 174.090 -0.010 0.000 1.304 26 c CA -0.520 55.816 56.329 0.012 0.000 2.035 26 c CB 0.302 42.853 42.510 0.069 0.000 2.673 26 c HN 0.486 nan 8.230 nan 0.000 0.602 27 K N 0.204 120.590 120.400 -0.023 0.000 2.335 27 K HA 0.107 4.426 4.320 -0.000 0.000 0.195 27 K C 0.386 176.955 176.600 -0.051 0.000 1.058 27 K CA 0.583 56.853 56.287 -0.028 0.000 0.988 27 K CB 0.300 32.788 32.500 -0.021 0.000 0.880 27 K HN 0.706 nan 8.250 nan 0.000 0.513 28 Q N -0.264 119.490 119.800 -0.076 0.000 2.397 28 Q HA 0.364 4.703 4.340 -0.000 0.000 0.275 28 Q C -1.667 174.231 176.000 -0.169 0.000 1.090 28 Q CA -0.726 54.996 55.803 -0.134 0.000 0.809 28 Q CB 2.417 31.090 28.738 -0.109 0.000 1.362 28 Q HN -0.071 nan 8.270 nan 0.000 0.431 29 F N 0.387 119.992 119.950 -0.576 0.000 2.556 29 F HA 0.474 5.001 4.527 -0.000 0.000 0.314 29 F C -0.912 174.558 175.800 -0.550 0.000 1.106 29 F CA -0.266 57.365 58.000 -0.614 0.000 0.911 29 F CB 2.162 40.641 39.000 -0.868 0.000 1.190 29 F HN 0.317 nan 8.300 nan 0.000 0.448 30 T N 5.106 119.167 114.554 -0.822 0.000 2.807 30 T HA 0.585 4.934 4.350 -0.000 0.000 0.279 30 T C -1.048 173.305 174.700 -0.578 0.000 0.993 30 T CA -0.545 61.249 62.100 -0.510 0.000 0.970 30 T CB 1.507 70.144 68.868 -0.385 0.000 0.950 30 T HN 0.332 nan 8.240 nan 0.000 0.441 31 V N 4.173 123.866 119.914 -0.368 0.000 2.435 31 V HA 0.433 4.553 4.120 -0.000 0.000 0.290 31 V C -0.309 175.549 176.094 -0.394 0.000 1.030 31 V CA -1.030 60.964 62.300 -0.510 0.000 0.881 31 V CB 1.399 32.641 31.823 -0.970 0.000 0.983 31 V HN 0.864 nan 8.190 nan 0.000 0.445 32 N N 4.116 122.609 118.700 -0.344 0.000 2.511 32 N HA 0.536 5.276 4.740 -0.000 0.000 0.249 32 N C -0.926 174.467 175.510 -0.195 0.000 0.971 32 N CA -0.489 52.430 53.050 -0.218 0.000 0.938 32 N CB 1.785 40.169 38.487 -0.171 0.000 1.131 32 N HN 0.607 nan 8.380 nan 0.000 0.505 33 L N 3.021 124.164 121.223 -0.133 0.000 2.276 33 L HA 0.409 4.748 4.340 -0.000 0.000 0.286 33 L C -0.327 176.565 176.870 0.036 0.000 1.061 33 L CA -0.192 54.624 54.840 -0.040 0.000 0.807 33 L CB 0.266 42.364 42.059 0.065 0.000 1.177 33 L HN 0.437 nan 8.230 nan 0.000 0.429 34 K N 3.335 123.774 120.400 0.064 0.000 2.318 34 K HA 0.377 4.697 4.320 -0.000 0.000 0.249 34 K C -1.292 175.414 176.600 0.177 0.000 0.942 34 K CA -0.716 55.633 56.287 0.103 0.000 0.808 34 K CB 1.704 34.241 32.500 0.062 0.000 1.189 34 K HN 0.620 nan 8.250 nan 0.000 0.428 35 H N 3.535 122.667 119.070 0.104 0.000 2.673 35 H HA 0.362 4.918 4.556 -0.000 0.000 0.293 35 H C -2.437 172.936 175.328 0.076 0.000 1.065 35 H CA -2.086 54.037 56.048 0.125 0.000 1.236 35 H CB 1.093 30.926 29.762 0.117 0.000 1.389 35 H HN 0.475 nan 8.280 nan 0.000 0.481 36 P HA 0.312 nan 4.420 nan 0.000 0.274 36 P C 0.036 177.504 177.300 0.279 0.000 1.256 36 P CA 0.245 63.464 63.100 0.198 0.000 0.795 36 P CB 1.130 32.898 31.700 0.114 0.000 1.038 37 G N 0.925 109.817 108.800 0.152 0.000 2.712 37 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.686 37 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.686 37 G C 0.352 175.282 174.900 0.051 0.000 1.321 37 G CA 0.070 45.249 45.100 0.133 0.000 0.813 37 G HN 0.757 nan 8.290 nan 0.000 0.599 38 K N 0.084 120.494 120.400 0.017 0.000 2.374 38 K HA 0.341 4.661 4.320 -0.000 0.000 0.196 38 K C 0.962 177.523 176.600 -0.065 0.000 1.023 38 K CA -0.219 56.049 56.287 -0.031 0.000 1.103 38 K CB 0.410 32.905 32.500 -0.008 0.000 0.848 38 K HN 0.429 nan 8.250 nan 0.000 0.528 39 L N 2.144 123.327 121.223 -0.067 0.000 2.395 39 L HA 0.306 4.645 4.340 -0.000 0.000 0.269 39 L C 0.460 177.246 176.870 -0.140 0.000 1.133 39 L CA -0.824 53.974 54.840 -0.070 0.000 0.812 39 L CB 1.142 43.186 42.059 -0.025 0.000 1.125 39 L HN 0.141 nan 8.230 nan 0.000 0.452 40 A N 2.361 125.132 122.820 -0.082 0.000 2.366 40 A HA 0.104 4.424 4.320 -0.000 0.000 0.249 40 A C 1.249 178.790 177.584 -0.071 0.000 1.084 40 A CA -0.204 51.789 52.037 -0.073 0.000 0.794 40 A CB 0.273 19.261 19.000 -0.020 0.000 1.034 40 A HN 0.925 nan 8.150 nan 0.000 0.491 41 K N 0.796 121.169 120.400 -0.045 0.000 2.127 41 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 41 K C 1.446 178.116 176.600 0.116 0.000 1.047 41 K CA 2.119 58.412 56.287 0.010 0.000 0.927 41 K CB -0.171 32.361 32.500 0.053 0.000 0.716 41 K HN 0.789 nan 8.250 nan 0.000 0.450 42 N N 0.095 118.877 118.700 0.137 0.000 2.309 42 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 42 N C 1.717 177.402 175.510 0.292 0.000 1.018 42 N CA 1.570 54.761 53.050 0.234 0.000 0.876 42 N CB 0.284 38.854 38.487 0.139 0.000 0.972 42 N HN 0.267 nan 8.380 nan 0.000 0.434 43 V N -2.196 117.797 119.914 0.132 0.000 3.085 43 V HA 0.275 4.395 4.120 -0.000 0.000 0.245 43 V C 0.821 176.894 176.094 -0.034 0.000 1.114 43 V CA 0.506 62.878 62.300 0.120 0.000 1.108 43 V CB 0.406 32.267 31.823 0.064 0.000 0.798 43 V HN 0.020 nan 8.190 nan 0.000 0.471 44 M N 2.309 121.763 119.600 -0.244 0.000 3.568 44 M HA 0.653 5.132 4.480 -0.000 0.000 0.386 44 M C 0.126 176.037 176.300 -0.648 0.000 1.765 44 M CA -0.457 54.609 55.300 -0.389 0.000 0.568 44 M CB 0.146 32.658 32.600 -0.146 0.000 1.428 44 M HN 0.367 nan 8.290 nan 0.000 0.493 45 G N 0.836 108.965 108.800 -1.119 0.000 2.483 45 G HA2 0.493 4.453 3.960 -0.000 0.000 0.248 45 G HA3 0.493 4.453 3.960 -0.000 0.000 0.248 45 G C -0.962 173.646 174.900 -0.487 0.000 1.248 45 G CA -0.010 44.679 45.100 -0.686 0.000 0.838 45 G HN 0.621 nan 8.290 nan 0.000 0.566 46 H N 0.510 119.644 119.070 0.106 0.000 2.865 46 H HA 0.364 4.920 4.556 -0.000 0.000 0.362 46 H C -0.198 175.299 175.328 0.281 0.000 1.114 46 H CA -0.912 55.245 56.048 0.181 0.000 1.208 46 H CB 2.259 32.068 29.762 0.078 0.000 1.727 46 H HN 0.709 nan 8.280 nan 0.000 0.534 47 N N 0.613 119.597 118.700 0.474 0.000 2.761 47 N HA 0.306 5.045 4.740 -0.000 0.000 0.283 47 N C -1.441 174.384 175.510 0.525 0.000 1.377 47 N CA -0.938 52.374 53.050 0.437 0.000 0.791 47 N CB 1.860 40.578 38.487 0.385 0.000 1.540 47 N HN 0.582 nan 8.380 nan 0.000 0.539 48 W N 0.465 121.901 121.300 0.227 0.000 2.781 48 W HA 0.696 5.356 4.660 -0.000 0.000 0.333 48 W C -1.937 174.584 176.519 0.004 0.000 1.047 48 W CA -0.496 56.935 57.345 0.143 0.000 1.236 48 W CB 1.289 30.749 29.460 0.001 0.000 1.394 48 W HN 0.354 nan 8.180 nan 0.000 0.466 49 V N 7.123 126.632 119.914 -0.675 0.000 2.735 49 V HA 0.496 4.616 4.120 -0.000 0.000 0.310 49 V C -0.772 174.588 176.094 -1.223 0.000 1.061 49 V CA -1.158 60.658 62.300 -0.806 0.000 0.913 49 V CB 1.881 33.116 31.823 -0.980 0.000 1.005 49 V HN 0.547 nan 8.190 nan 0.000 0.428 50 L N 4.349 125.083 121.223 -0.815 0.000 2.333 50 L HA 0.826 5.166 4.340 -0.000 0.000 0.280 50 L C -0.155 176.582 176.870 -0.222 0.000 1.004 50 L CA 0.043 54.515 54.840 -0.614 0.000 0.820 50 L CB 1.996 43.694 42.059 -0.600 0.000 1.247 50 L HN 1.012 nan 8.230 nan 0.000 0.416 51 T N 0.318 114.886 114.554 0.024 0.000 2.812 51 T HA 0.505 4.855 4.350 -0.000 0.000 0.294 51 T C -0.701 174.152 174.700 0.255 0.000 1.159 51 T CA -1.113 61.083 62.100 0.160 0.000 1.008 51 T CB 1.718 70.728 68.868 0.235 0.000 1.289 51 T HN 0.323 nan 8.240 nan 0.000 0.514 52 K N 1.287 121.799 120.400 0.186 0.000 2.295 52 K HA 0.281 4.601 4.320 -0.000 0.000 0.270 52 K C 1.443 178.035 176.600 -0.013 0.000 1.011 52 K CA -0.511 55.774 56.287 -0.002 0.000 0.953 52 K CB 0.732 33.184 32.500 -0.079 0.000 0.956 52 K HN 0.695 nan 8.250 nan 0.000 0.477 53 Q N 2.599 122.348 119.800 -0.084 0.000 2.065 53 Q HA -0.306 4.033 4.340 -0.000 0.000 0.213 53 Q C 1.648 177.615 176.000 -0.055 0.000 1.012 53 Q CA 2.720 58.489 55.803 -0.057 0.000 0.876 53 Q CB -0.452 28.234 28.738 -0.087 0.000 0.954 53 Q HN 0.793 nan 8.270 nan 0.000 0.413 54 A N -0.381 122.401 122.820 -0.064 0.000 2.172 54 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 54 A C 1.242 178.795 177.584 -0.052 0.000 1.154 54 A CA 1.485 53.487 52.037 -0.058 0.000 0.701 54 A CB -0.222 18.746 19.000 -0.054 0.000 0.789 54 A HN 0.440 nan 8.150 nan 0.000 0.465 55 D N -1.223 119.157 120.400 -0.033 0.000 2.349 55 D HA 0.073 4.713 4.640 -0.000 0.000 0.214 55 D C 1.543 177.817 176.300 -0.044 0.000 1.063 55 D CA 0.115 54.101 54.000 -0.024 0.000 0.847 55 D CB 0.066 40.874 40.800 0.013 0.000 0.933 55 D HN 0.549 nan 8.370 nan 0.000 0.513 56 M N 0.288 119.834 119.600 -0.089 0.000 2.065 56 M HA -0.280 4.200 4.480 -0.000 0.000 0.259 56 M C 2.111 178.177 176.300 -0.389 0.000 1.071 56 M CA 1.698 56.839 55.300 -0.265 0.000 1.109 56 M CB 0.200 32.614 32.600 -0.310 0.000 1.313 56 M HN -0.192 nan 8.290 nan 0.000 0.408 57 Q N 0.062 119.681 119.800 -0.302 0.000 2.079 57 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 57 Q C 1.864 177.705 176.000 -0.266 0.000 0.974 57 Q CA 2.220 57.817 55.803 -0.343 0.000 0.840 57 Q CB -0.955 27.636 28.738 -0.244 0.000 0.898 57 Q HN 0.675 nan 8.270 nan 0.000 0.430 58 G N -0.167 108.533 108.800 -0.167 0.000 2.469 58 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 58 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 58 G C 1.417 176.257 174.900 -0.101 0.000 1.150 58 G CA 1.096 46.127 45.100 -0.114 0.000 0.763 58 G HN 0.515 nan 8.290 nan 0.000 0.561 59 A N -0.285 122.482 122.820 -0.088 0.000 1.970 59 A HA 0.257 4.577 4.320 -0.000 0.000 0.216 59 A C 2.563 180.133 177.584 -0.024 0.000 1.170 59 A CA 1.450 53.484 52.037 -0.005 0.000 0.645 59 A CB -0.326 18.759 19.000 0.142 0.000 0.816 59 A HN 0.233 nan 8.150 nan 0.000 0.447 60 V N 0.762 120.547 119.914 -0.215 0.000 2.307 60 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 60 V C 2.170 178.132 176.094 -0.220 0.000 1.045 60 V CA 2.375 64.504 62.300 -0.286 0.000 1.024 60 V CB -1.007 30.386 31.823 -0.715 0.000 0.651 60 V HN 0.661 nan 8.190 nan 0.000 0.449 61 N N -0.134 118.424 118.700 -0.237 0.000 2.171 61 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 61 N C 1.463 176.921 175.510 -0.086 0.000 1.021 61 N CA 1.288 54.238 53.050 -0.167 0.000 0.854 61 N CB -0.112 38.277 38.487 -0.163 0.000 0.994 61 N HN 0.434 nan 8.380 nan 0.000 0.426 62 D N 0.100 120.462 120.400 -0.062 0.000 2.264 62 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 62 D C 1.963 178.265 176.300 0.004 0.000 0.966 62 D CA 0.667 54.651 54.000 -0.027 0.000 0.864 62 D CB -0.336 40.450 40.800 -0.024 0.000 0.933 62 D HN 0.347 nan 8.370 nan 0.000 0.499 63 G N 0.836 109.648 108.800 0.020 0.000 2.404 63 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 63 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 63 G C 1.664 176.658 174.900 0.157 0.000 1.174 63 G CA 0.474 45.626 45.100 0.087 0.000 0.780 63 G HN 0.132 nan 8.290 nan 0.000 0.537 64 M N 1.047 120.681 119.600 0.057 0.000 2.089 64 M HA -0.081 4.399 4.480 -0.000 0.000 0.257 64 M C 2.738 179.094 176.300 0.093 0.000 1.071 64 M CA 1.957 57.265 55.300 0.014 0.000 1.096 64 M CB -0.124 32.433 32.600 -0.073 0.000 1.330 64 M HN 0.277 nan 8.290 nan 0.000 0.403 65 A N -0.893 121.953 122.820 0.044 0.000 2.121 65 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 65 A C 2.118 179.722 177.584 0.033 0.000 1.154 65 A CA 1.480 53.534 52.037 0.029 0.000 0.679 65 A CB -0.884 18.117 19.000 0.001 0.000 0.795 65 A HN 0.581 nan 8.150 nan 0.000 0.458 66 A N -1.252 121.596 122.820 0.048 0.000 2.072 66 A HA 0.465 4.784 4.320 -0.000 0.000 0.216 66 A C 1.485 179.016 177.584 -0.089 0.000 1.156 66 A CA 1.284 53.316 52.037 -0.008 0.000 0.701 66 A CB -0.823 18.173 19.000 -0.007 0.000 0.816 66 A HN 2.068 nan 8.150 nan 0.000 0.458 67 G N -1.811 106.904 108.800 -0.142 0.000 2.707 67 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.686 67 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.686 67 G C 0.432 174.723 174.900 -1.016 0.000 1.315 67 G CA -0.207 44.636 45.100 -0.428 0.000 0.832 67 G HN 0.491 nan 8.290 nan 0.000 0.573 68 L N -0.043 120.636 121.223 -0.906 0.000 2.083 68 L HA -0.039 4.300 4.340 -0.000 0.000 0.209 68 L C 2.408 179.085 176.870 -0.320 0.000 1.083 68 L CA 2.164 56.595 54.840 -0.682 0.000 0.752 68 L CB -0.281 41.631 42.059 -0.245 0.000 0.899 68 L HN 0.716 nan 8.230 nan 0.000 0.433 69 D N -0.327 119.939 120.400 -0.225 0.000 2.312 69 D HA -0.108 4.532 4.640 -0.000 0.000 0.211 69 D C 0.897 177.144 176.300 -0.088 0.000 0.964 69 D CA 0.701 54.634 54.000 -0.112 0.000 0.877 69 D CB 0.020 40.772 40.800 -0.079 0.000 0.924 69 D HN 0.375 nan 8.370 nan 0.000 0.515 70 N N 1.018 119.636 118.700 -0.137 0.000 2.235 70 N HA -0.005 4.735 4.740 -0.000 0.000 0.209 70 N C -0.110 175.364 175.510 -0.060 0.000 1.122 70 N CA -0.075 52.928 53.050 -0.078 0.000 0.845 70 N CB 0.103 38.541 38.487 -0.082 0.000 1.004 70 N HN 0.031 nan 8.380 nan 0.000 0.499 71 N N 0.674 119.319 118.700 -0.093 0.000 2.714 71 N HA -0.247 4.492 4.740 -0.000 0.000 0.250 71 N C -0.931 174.650 175.510 0.118 0.000 1.117 71 N CA 0.529 53.597 53.050 0.031 0.000 0.719 71 N CB -1.487 37.102 38.487 0.170 0.000 1.081 71 N HN 0.313 nan 8.380 nan 0.000 0.557 72 Y N -3.196 117.128 120.300 0.040 0.000 3.168 72 Y HA -0.234 4.316 4.550 -0.000 0.000 0.207 72 Y C -0.034 175.862 175.900 -0.008 0.000 1.280 72 Y CA 0.521 58.627 58.100 0.011 0.000 1.235 72 Y CB -1.627 36.854 38.460 0.035 0.000 1.370 72 Y HN 0.092 nan 8.280 nan 0.000 0.537 73 V N 0.210 120.142 119.914 0.030 0.000 2.808 73 V HA 0.254 4.374 4.120 -0.000 0.000 0.308 73 V C 0.130 176.185 176.094 -0.065 0.000 1.099 73 V CA -2.021 60.233 62.300 -0.077 0.000 0.920 73 V CB 2.250 33.844 31.823 -0.382 0.000 1.014 73 V HN 0.154 nan 8.190 nan 0.000 0.425 74 K N 3.423 123.798 120.400 -0.042 0.000 2.448 74 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 74 K C 0.064 176.645 176.600 -0.032 0.000 1.009 74 K CA -0.236 56.035 56.287 -0.027 0.000 0.995 74 K CB 0.543 33.034 32.500 -0.016 0.000 0.917 74 K HN 0.661 nan 8.250 nan 0.000 0.481 75 K N 3.565 123.956 120.400 -0.015 0.000 2.379 75 K HA -0.057 4.263 4.320 -0.000 0.000 0.284 75 K C -0.735 175.870 176.600 0.008 0.000 1.044 75 K CA 0.279 56.567 56.287 0.002 0.000 0.974 75 K CB 0.371 32.877 32.500 0.009 0.000 0.962 75 K HN 0.700 nan 8.250 nan 0.000 0.474 76 D N 2.085 122.498 120.400 0.021 0.000 2.800 76 D HA -0.194 4.446 4.640 -0.000 0.000 0.232 76 D C -0.740 175.571 176.300 0.018 0.000 1.137 76 D CA 0.933 54.949 54.000 0.027 0.000 0.718 76 D CB -0.880 39.934 40.800 0.025 0.000 1.084 76 D HN 0.643 nan 8.370 nan 0.000 0.432 77 D N -0.079 120.326 120.400 0.007 0.000 2.346 77 D HA 0.340 4.980 4.640 -0.000 0.000 0.260 77 D C 1.209 177.519 176.300 0.017 0.000 1.252 77 D CA 0.433 54.435 54.000 0.004 0.000 0.895 77 D CB 0.938 41.731 40.800 -0.011 0.000 1.097 77 D HN 0.207 nan 8.370 nan 0.000 0.489 78 A N 4.979 127.811 122.820 0.020 0.000 2.121 78 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 78 A C 2.046 179.649 177.584 0.033 0.000 1.154 78 A CA 0.908 52.962 52.037 0.028 0.000 0.679 78 A CB -0.074 18.941 19.000 0.024 0.000 0.795 78 A HN 0.625 nan 8.150 nan 0.000 0.458 79 R N -0.817 119.701 120.500 0.031 0.000 2.119 79 R HA 0.059 4.398 4.340 -0.000 0.000 0.222 79 R C -0.008 176.320 176.300 0.047 0.000 1.088 79 R CA 0.474 56.599 56.100 0.042 0.000 0.984 79 R CB -0.161 30.163 30.300 0.041 0.000 0.884 79 R HN 0.292 nan 8.270 nan 0.000 0.447 80 V N 2.443 122.376 119.914 0.031 0.000 2.415 80 V HA 0.003 4.122 4.120 -0.000 0.000 0.267 80 V C 1.480 177.585 176.094 0.017 0.000 1.042 80 V CA 0.300 62.605 62.300 0.009 0.000 1.000 80 V CB 0.854 32.664 31.823 -0.021 0.000 1.015 80 V HN 0.242 nan 8.190 nan 0.000 0.478 81 I N 3.726 124.280 120.570 -0.027 0.000 2.439 81 I HA 0.104 4.274 4.170 -0.000 0.000 0.251 81 I C 1.075 177.158 176.117 -0.056 0.000 1.139 81 I CA 1.276 62.542 61.300 -0.056 0.000 1.438 81 I CB 0.058 37.964 38.000 -0.156 0.000 1.085 81 I HN 0.752 nan 8.210 nan 0.000 0.427 82 A N -0.165 122.623 122.820 -0.053 0.000 2.581 82 A HA 0.620 4.940 4.320 -0.000 0.000 0.294 82 A C -1.262 176.398 177.584 0.128 0.000 1.035 82 A CA -0.595 51.460 52.037 0.029 0.000 0.684 82 A CB 0.669 19.624 19.000 -0.075 0.000 1.282 82 A HN 0.465 nan 8.150 nan 0.000 0.417 83 H N -1.489 117.632 119.070 0.085 0.000 3.014 83 H HA 0.833 5.388 4.556 -0.000 0.000 0.337 83 H C -0.006 175.436 175.328 0.189 0.000 1.320 83 H CA -0.236 55.885 56.048 0.122 0.000 1.128 83 H CB 0.994 30.770 29.762 0.022 0.000 1.862 83 H HN 0.999 nan 8.280 nan 0.000 0.536 84 T N -1.292 113.404 114.554 0.235 0.000 2.902 84 T HA 0.493 4.843 4.350 -0.000 0.000 0.287 84 T C 0.072 174.875 174.700 0.171 0.000 1.048 84 T CA -1.109 61.064 62.100 0.122 0.000 0.941 84 T CB 0.871 69.855 68.868 0.192 0.000 1.432 84 T HN 0.619 nan 8.240 nan 0.000 0.586 85 K N -0.193 120.298 120.400 0.151 0.000 2.109 85 K HA 0.607 4.927 4.320 -0.000 0.000 0.243 85 K C -0.765 175.974 176.600 0.232 0.000 1.006 85 K CA -0.868 55.527 56.287 0.180 0.000 0.917 85 K CB 1.196 33.767 32.500 0.118 0.000 1.081 85 K HN 0.314 nan 8.250 nan 0.000 0.468 86 V N 3.477 123.536 119.914 0.242 0.000 2.508 86 V HA 0.171 4.291 4.120 -0.000 0.000 0.281 86 V C 0.122 176.348 176.094 0.219 0.000 1.041 86 V CA -0.112 62.360 62.300 0.288 0.000 1.016 86 V CB -0.139 31.898 31.823 0.357 0.000 0.984 86 V HN 0.551 nan 8.190 nan 0.000 0.478 87 I N 2.317 123.023 120.570 0.225 0.000 2.740 87 I HA 0.992 5.162 4.170 -0.000 0.000 0.303 87 I C 0.351 176.558 176.117 0.150 0.000 1.044 87 I CA -0.572 60.830 61.300 0.170 0.000 1.064 87 I CB 2.183 40.289 38.000 0.177 0.000 1.249 87 I HN 0.570 nan 8.210 nan 0.000 0.433 88 G N 2.053 110.858 108.800 0.008 0.000 2.705 88 G HA2 0.566 4.526 3.960 -0.000 0.000 0.299 88 G HA3 0.566 4.526 3.960 -0.000 0.000 0.299 88 G C -0.097 174.508 174.900 -0.492 0.000 1.315 88 G CA -0.851 44.124 45.100 -0.208 0.000 1.045 88 G HN 1.033 nan 8.290 nan 0.000 0.517 89 G N -1.548 106.813 108.800 -0.733 0.000 2.150 89 G HA2 0.473 4.433 3.960 -0.000 0.000 0.250 89 G HA3 0.473 4.433 3.960 -0.000 0.000 0.250 89 G C 1.262 176.030 174.900 -0.219 0.000 1.179 89 G CA 0.930 45.679 45.100 -0.586 0.000 0.934 89 G HN 2.012 nan 8.290 nan 0.000 0.453 90 G N 1.865 110.604 108.800 -0.102 0.000 2.175 90 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 90 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 90 G C 0.320 175.223 174.900 0.005 0.000 0.982 90 G CA 0.589 45.677 45.100 -0.021 0.000 0.641 90 G HN 0.785 nan 8.290 nan 0.000 0.527 91 E N -0.189 120.020 120.200 0.015 0.000 2.330 91 E HA 0.727 5.077 4.350 -0.000 0.000 0.256 91 E C -0.161 176.487 176.600 0.080 0.000 1.146 91 E CA -0.095 56.331 56.400 0.042 0.000 0.945 91 E CB 1.119 30.843 29.700 0.040 0.000 1.182 91 E HN 0.121 nan 8.360 nan 0.000 0.480 92 T N 0.385 114.976 114.554 0.062 0.000 2.956 92 T HA 0.403 4.752 4.350 -0.000 0.000 0.312 92 T C -1.652 173.074 174.700 0.043 0.000 1.151 92 T CA -0.770 61.361 62.100 0.052 0.000 1.024 92 T CB 1.641 70.522 68.868 0.021 0.000 1.140 92 T HN 0.431 nan 8.240 nan 0.000 0.473 93 D N 0.137 120.561 120.400 0.039 0.000 2.661 93 D HA 0.670 5.310 4.640 -0.000 0.000 0.228 93 D C -1.196 175.098 176.300 -0.010 0.000 1.210 93 D CA -0.242 53.773 54.000 0.024 0.000 0.826 93 D CB 2.006 42.839 40.800 0.056 0.000 1.542 93 D HN 0.403 nan 8.370 nan 0.000 0.447 94 S N 0.314 115.995 115.700 -0.030 0.000 2.568 94 S HA 0.755 5.224 4.470 -0.000 0.000 0.293 94 S C -1.333 173.237 174.600 -0.051 0.000 1.089 94 S CA -0.751 57.407 58.200 -0.070 0.000 0.945 94 S CB 1.960 65.108 63.200 -0.086 0.000 1.077 94 S HN 0.382 nan 8.310 nan 0.000 0.485 95 V N 2.062 121.942 119.914 -0.058 0.000 2.709 95 V HA 0.735 4.854 4.120 -0.000 0.000 0.308 95 V C -1.086 175.041 176.094 0.054 0.000 1.062 95 V CA -0.136 62.175 62.300 0.019 0.000 0.901 95 V CB 2.225 34.100 31.823 0.087 0.000 1.003 95 V HN 0.973 nan 8.190 nan 0.000 0.425 96 T N 7.306 121.906 114.554 0.076 0.000 2.829 96 T HA 0.764 5.114 4.350 -0.000 0.000 0.280 96 T C -0.884 173.928 174.700 0.187 0.000 0.999 96 T CA -0.150 61.972 62.100 0.037 0.000 0.983 96 T CB 1.109 69.946 68.868 -0.052 0.000 0.968 96 T HN 0.676 nan 8.240 nan 0.000 0.446 97 F N -0.758 119.221 119.950 0.048 0.000 2.629 97 F HA 0.774 5.300 4.527 -0.001 0.000 0.316 97 F C -0.898 174.935 175.800 0.055 0.000 1.081 97 F CA -1.756 56.277 58.000 0.056 0.000 0.954 97 F CB 0.455 39.504 39.000 0.080 0.000 1.337 97 F HN 0.253 nan 8.300 nan 0.000 0.474 98 D N 1.032 121.522 120.400 0.149 0.000 2.312 98 D HA 0.327 4.967 4.640 -0.000 0.000 0.252 98 D C 0.957 177.304 176.300 0.078 0.000 1.150 98 D CA -0.219 53.811 54.000 0.050 0.000 0.870 98 D CB 1.892 42.732 40.800 0.067 0.000 1.153 98 D HN 0.466 nan 8.370 nan 0.000 0.457 99 V N 2.047 121.945 119.914 -0.026 0.000 2.913 99 V HA -0.191 3.929 4.120 -0.000 0.000 0.260 99 V C 1.913 178.029 176.094 0.036 0.000 1.098 99 V CA 1.608 63.903 62.300 -0.008 0.000 1.121 99 V CB -0.633 31.152 31.823 -0.063 0.000 0.714 99 V HN 0.615 nan 8.190 nan 0.000 0.487 100 S N -0.339 115.384 115.700 0.039 0.000 2.547 100 S HA -0.101 4.368 4.470 -0.000 0.000 0.235 100 S C 1.674 176.310 174.600 0.061 0.000 0.980 100 S CA 0.691 58.918 58.200 0.044 0.000 0.941 100 S CB -0.308 62.914 63.200 0.036 0.000 0.763 100 S HN 0.631 nan 8.310 nan 0.000 0.532 101 K N 0.512 120.961 120.400 0.082 0.000 2.365 101 K HA 0.242 4.562 4.320 -0.000 0.000 0.197 101 K C -0.015 176.621 176.600 0.060 0.000 1.042 101 K CA 0.192 56.525 56.287 0.077 0.000 0.987 101 K CB -0.051 32.503 32.500 0.090 0.000 0.779 101 K HN 0.400 nan 8.250 nan 0.000 0.484 102 L N 1.624 122.868 121.223 0.034 0.000 2.281 102 L HA 0.273 4.612 4.340 -0.000 0.000 0.285 102 L C -0.145 176.801 176.870 0.127 0.000 1.074 102 L CA -0.766 54.077 54.840 0.005 0.000 0.817 102 L CB 1.221 43.221 42.059 -0.098 0.000 1.168 102 L HN -0.028 nan 8.230 nan 0.000 0.434 103 A N 3.263 126.235 122.820 0.252 0.000 2.276 103 A HA 0.734 5.054 4.320 -0.000 0.000 0.316 103 A C 0.276 177.975 177.584 0.192 0.000 1.229 103 A CA -0.484 51.660 52.037 0.178 0.000 0.851 103 A CB 1.011 20.095 19.000 0.141 0.000 1.165 103 A HN 0.794 nan 8.150 nan 0.000 0.513 104 A N 1.536 124.428 122.820 0.120 0.000 2.445 104 A HA 0.527 4.846 4.320 -0.000 0.000 0.242 104 A C 1.533 179.157 177.584 0.067 0.000 1.075 104 A CA 0.723 52.817 52.037 0.095 0.000 0.777 104 A CB -0.296 18.741 19.000 0.062 0.000 1.013 104 A HN 2.696 nan 8.150 nan 0.000 0.493 105 G N 0.704 109.533 108.800 0.049 0.000 2.241 105 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.244 105 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.244 105 G C 0.098 174.991 174.900 -0.012 0.000 0.998 105 G CA 0.504 45.615 45.100 0.019 0.000 0.621 105 G HN 0.814 nan 8.290 nan 0.000 0.519 106 E N 0.767 120.954 120.200 -0.022 0.000 2.254 106 E HA 0.710 5.059 4.350 -0.000 0.000 0.261 106 E C -0.608 175.855 176.600 -0.229 0.000 1.051 106 E CA -0.863 55.442 56.400 -0.157 0.000 0.902 106 E CB 1.056 30.614 29.700 -0.237 0.000 1.168 106 E HN 0.261 nan 8.360 nan 0.000 0.423 107 D N -0.094 120.084 120.400 -0.369 0.000 2.738 107 D HA 0.299 4.939 4.640 -0.000 0.000 0.237 107 D C -1.128 174.894 176.300 -0.463 0.000 1.123 107 D CA -0.423 53.413 54.000 -0.273 0.000 0.856 107 D CB 1.181 41.924 40.800 -0.096 0.000 1.552 107 D HN 0.211 nan 8.370 nan 0.000 0.480 108 Y N 0.117 120.435 120.300 0.029 0.000 2.446 108 Y HA 0.599 5.149 4.550 -0.000 0.000 0.338 108 Y C 0.461 176.383 175.900 0.037 0.000 1.055 108 Y CA -0.836 57.283 58.100 0.032 0.000 1.101 108 Y CB 2.017 40.499 38.460 0.037 0.000 1.221 108 Y HN 0.311 nan 8.280 nan 0.000 0.460 109 A N 2.528 125.462 122.820 0.189 0.000 2.331 109 A HA 0.719 5.039 4.320 -0.000 0.000 0.320 109 A C -1.691 175.992 177.584 0.165 0.000 1.138 109 A CA -0.669 51.445 52.037 0.128 0.000 0.790 109 A CB 0.194 19.270 19.000 0.127 0.000 1.206 109 A HN 0.698 nan 8.150 nan 0.000 0.470 110 Y N 0.341 120.655 120.300 0.023 0.000 2.509 110 Y HA 0.872 5.422 4.550 -0.000 0.000 0.341 110 Y C -0.707 175.190 175.900 -0.005 0.000 1.038 110 Y CA -2.161 55.728 58.100 -0.350 0.000 1.089 110 Y CB 0.938 39.022 38.460 -0.626 0.000 1.241 110 Y HN 0.829 nan 8.280 nan 0.000 0.468 111 F N -0.373 119.594 119.950 0.028 0.000 2.877 111 F HA 0.624 5.151 4.527 -0.000 0.000 0.319 111 F C -1.657 174.342 175.800 0.333 0.000 1.174 111 F CA -1.968 56.181 58.000 0.248 0.000 0.903 111 F CB 0.719 39.803 39.000 0.139 0.000 1.357 111 F HN 0.835 nan 8.300 nan 0.000 0.472 112 C N 1.750 121.394 119.300 0.573 0.000 2.322 112 C HA 0.662 5.122 4.460 -0.000 0.000 0.324 112 C C 1.107 176.405 174.990 0.513 0.000 1.284 112 C CA 0.389 59.674 59.018 0.444 0.000 1.606 112 C CB 0.378 28.278 27.740 0.265 0.000 2.251 112 C HN 0.953 nan 8.230 nan 0.000 0.502 113 S N 4.029 119.990 115.700 0.435 0.000 2.575 113 S HA 0.121 4.591 4.470 -0.000 0.000 0.215 113 S C 0.193 174.846 174.600 0.089 0.000 0.966 113 S CA -0.297 58.110 58.200 0.345 0.000 0.911 113 S CB -0.349 63.055 63.200 0.339 0.000 0.780 113 S HN 0.808 nan 8.310 nan 0.000 0.514 114 F N 4.445 124.327 119.950 -0.113 0.000 2.602 114 F HA 0.276 4.802 4.527 -0.000 0.000 0.385 114 F C -2.491 172.948 175.800 -0.602 0.000 1.063 114 F CA -2.216 55.434 58.000 -0.583 0.000 1.233 114 F CB -0.060 38.646 39.000 -0.490 0.000 1.067 114 F HN -0.006 nan 8.300 nan 0.000 0.564 115 P HA -0.014 nan 4.420 nan 0.000 0.252 115 P C 0.517 177.812 177.300 -0.008 0.000 1.136 115 P CA 2.105 64.986 63.100 -0.366 0.000 0.778 115 P CB -0.113 31.298 31.700 -0.482 0.000 0.722 116 G N 2.545 111.456 108.800 0.186 0.000 2.234 116 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 116 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 116 G C 1.092 176.141 174.900 0.249 0.000 0.987 116 G CA 0.288 45.540 45.100 0.253 0.000 0.625 116 G HN 0.661 nan 8.290 nan 0.000 0.532 117 H N -0.411 118.756 119.070 0.161 0.000 2.457 117 H HA 0.002 4.558 4.556 -0.001 0.000 0.294 117 H C 2.518 177.855 175.328 0.015 0.000 1.064 117 H CA 1.212 57.308 56.048 0.080 0.000 1.330 117 H CB -0.187 29.675 29.762 0.167 0.000 1.395 117 H HN 0.718 nan 8.280 nan 0.000 0.541 118 F N 1.244 121.279 119.950 0.142 0.000 2.192 118 F HA -0.149 4.378 4.527 -0.001 0.000 0.301 118 F C 2.412 178.216 175.800 0.007 0.000 1.079 118 F CA 0.704 58.744 58.000 0.067 0.000 1.303 118 F CB -0.752 38.219 39.000 -0.047 0.000 1.024 118 F HN -0.014 nan 8.300 nan 0.000 0.494 119 A N 0.830 123.023 122.820 -1.045 0.000 1.908 119 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 119 A C 2.145 179.532 177.584 -0.329 0.000 1.181 119 A CA 2.205 53.772 52.037 -0.784 0.000 0.627 119 A CB -1.026 17.574 19.000 -0.667 0.000 0.818 119 A HN 0.513 nan 8.150 nan 0.000 0.445 120 L N -1.716 119.363 121.223 -0.241 0.000 2.537 120 L HA 0.303 4.643 4.340 -0.000 0.000 0.224 120 L C 0.814 177.609 176.870 -0.125 0.000 1.065 120 L CA 0.358 55.100 54.840 -0.163 0.000 0.860 120 L CB 0.128 42.081 42.059 -0.176 0.000 1.086 120 L HN 0.274 nan 8.230 nan 0.000 0.482 121 M N 0.981 120.496 119.600 -0.142 0.000 2.754 121 M HA 0.268 4.748 4.480 -0.000 0.000 0.327 121 M C -0.605 175.816 176.300 0.203 0.000 1.288 121 M CA 0.270 55.462 55.300 -0.180 0.000 1.324 121 M CB 0.300 32.540 32.600 -0.601 0.000 1.169 121 M HN -0.092 nan 8.290 nan 0.000 0.494 122 K N 1.102 121.641 120.400 0.230 0.000 2.527 122 K HA 0.842 5.161 4.320 -0.000 0.000 0.260 122 K C -1.098 175.451 176.600 -0.084 0.000 0.937 122 K CA -0.566 55.801 56.287 0.132 0.000 0.826 122 K CB 2.767 35.303 32.500 0.060 0.000 1.359 122 K HN 0.657 nan 8.250 nan 0.000 0.434 123 G N 0.538 109.038 108.800 -0.499 0.000 2.559 123 G HA2 0.487 4.446 3.960 -0.000 0.000 0.291 123 G HA3 0.487 4.446 3.960 -0.000 0.000 0.291 123 G C -1.551 172.920 174.900 -0.715 0.000 1.424 123 G CA -0.590 44.041 45.100 -0.781 0.000 0.786 123 G HN 0.523 nan 8.290 nan 0.000 0.485 124 V N -1.482 118.246 119.914 -0.310 0.000 2.513 124 V HA 0.856 4.976 4.120 -0.000 0.000 0.299 124 V C -0.232 176.006 176.094 0.239 0.000 1.035 124 V CA -1.048 61.241 62.300 -0.020 0.000 0.889 124 V CB 1.379 33.220 31.823 0.029 0.000 0.988 124 V HN 0.884 nan 8.190 nan 0.000 0.440 125 L N 4.756 126.177 121.223 0.330 0.000 2.322 125 L HA 0.802 5.142 4.340 -0.000 0.000 0.281 125 L C -0.326 176.703 176.870 0.265 0.000 1.014 125 L CA -0.373 54.671 54.840 0.340 0.000 0.815 125 L CB 1.481 43.757 42.059 0.362 0.000 1.247 125 L HN 1.016 nan 8.230 nan 0.000 0.421 126 K N 3.893 124.395 120.400 0.170 0.000 2.502 126 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 126 K C -1.545 175.098 176.600 0.071 0.000 0.938 126 K CA -1.047 55.333 56.287 0.155 0.000 0.819 126 K CB 2.089 34.660 32.500 0.118 0.000 1.333 126 K HN 0.342 nan 8.250 nan 0.000 0.434 127 L N 1.832 123.104 121.223 0.082 0.000 2.397 127 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 127 L C -0.645 176.241 176.870 0.027 0.000 1.148 127 L CA -0.188 54.670 54.840 0.029 0.000 0.825 127 L CB 1.526 43.618 42.059 0.055 0.000 1.117 127 L HN 0.638 nan 8.230 nan 0.000 0.456 128 V N 3.318 123.237 119.914 0.008 0.000 3.160 128 V HA 0.712 4.832 4.120 -0.000 0.000 0.310 128 V C -1.236 174.866 176.094 0.013 0.000 1.181 128 V CA -0.368 61.941 62.300 0.015 0.000 1.047 128 V CB 2.165 33.997 31.823 0.015 0.000 1.068 128 V HN 0.969 nan 8.190 nan 0.000 0.441 129 D N 0.000 120.410 120.400 0.016 0.000 6.856 129 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 129 D CA 0.000 54.009 54.000 0.015 0.000 0.868 129 D CB 0.000 40.808 40.800 0.013 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683