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 1ezs_1_A DATA FIRST_RESID 12 DATA SEQUENCE PYPQAEKGMK RQVIQLTPQE DESTLKVELL IGQTLEVDcN LHRLGGKLEN DATA SEQUENCE KTXXXXXXAY YVFDKVSSPV STRMAcPDGK KEKKFVTAYL GDAGMLRYNS DATA SEQUENCE KLPIVVYTPD NVDVKYRVWK AEEKIDNAVV R 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.182 177.300 -0.196 0.000 1.155 12 P CA 0.000 63.039 63.100 -0.101 0.000 0.800 12 P CB 0.000 31.627 31.700 -0.122 0.000 0.726 13 Y N 0.623 120.902 120.300 -0.035 0.000 2.376 13 Y HA 0.538 5.046 4.550 -0.071 0.000 0.325 13 Y C -1.741 174.139 175.900 -0.034 0.000 1.199 13 Y CA -2.201 55.867 58.100 -0.053 0.000 1.206 13 Y CB 0.819 39.267 38.460 -0.019 0.000 1.229 13 Y HN 0.150 nan 8.280 nan 0.000 0.480 14 P HA -0.011 nan 4.420 nan 0.000 0.270 14 P C -0.769 176.582 177.300 0.086 0.000 1.221 14 P CA -0.258 62.835 63.100 -0.011 0.000 0.788 14 P CB 0.515 32.096 31.700 -0.198 0.000 0.904 15 Q N 0.276 120.098 119.800 0.038 0.000 2.368 15 Q HA 0.204 4.501 4.340 -0.072 0.000 0.237 15 Q C 1.472 177.538 176.000 0.110 0.000 0.987 15 Q CA 0.178 56.031 55.803 0.083 0.000 0.896 15 Q CB 0.551 29.315 28.738 0.044 0.000 1.241 15 Q HN 0.539 nan 8.270 nan 0.000 0.485 16 A N 2.187 125.113 122.820 0.176 0.000 1.940 16 A HA -0.225 4.052 4.320 -0.072 0.000 0.221 16 A C 0.438 178.098 177.584 0.128 0.000 1.190 16 A CA 2.036 54.206 52.037 0.222 0.000 0.647 16 A CB -0.342 18.751 19.000 0.154 0.000 0.821 16 A HN 0.843 nan 8.150 nan 0.000 0.457 17 E N -4.098 116.138 120.200 0.060 0.000 7.598 17 E HA 0.054 4.361 4.350 -0.072 0.000 0.448 17 E C -0.270 176.357 176.600 0.046 0.000 0.412 17 E CA 1.230 57.648 56.400 0.029 0.000 0.756 17 E CB -1.621 28.076 29.700 -0.005 0.000 0.964 17 E HN 1.119 nan 8.360 nan 0.000 0.262 18 K N 2.870 123.290 120.400 0.033 0.000 2.473 18 K HA 0.434 4.711 4.320 -0.072 0.000 0.277 18 K C 1.553 178.177 176.600 0.040 0.000 1.052 18 K CA 1.248 57.555 56.287 0.034 0.000 1.114 18 K CB -0.870 31.644 32.500 0.023 0.000 0.869 18 K HN 2.141 nan 8.250 nan 0.000 0.481 19 G N 0.613 109.441 108.800 0.046 0.000 2.176 19 G HA2 -0.200 3.717 3.960 -0.072 0.000 0.253 19 G HA3 -0.200 3.717 3.960 -0.072 0.000 0.253 19 G C 0.229 175.170 174.900 0.069 0.000 0.979 19 G CA 0.569 45.699 45.100 0.050 0.000 0.641 19 G HN 0.781 nan 8.290 nan 0.000 0.530 20 M N -0.686 118.964 119.600 0.085 0.000 2.667 20 M HA 0.592 5.029 4.480 -0.072 0.000 0.286 20 M C -0.298 176.080 176.300 0.131 0.000 1.270 20 M CA -0.931 54.441 55.300 0.120 0.000 0.826 20 M CB 2.507 35.196 32.600 0.149 0.000 1.743 20 M HN 0.269 nan 8.290 nan 0.000 0.460 21 K N 0.565 121.054 120.400 0.150 0.000 2.444 21 K HA 0.726 5.002 4.320 -0.072 0.000 0.252 21 K C -1.383 175.288 176.600 0.118 0.000 0.993 21 K CA -1.099 55.261 56.287 0.121 0.000 0.847 21 K CB 2.755 35.297 32.500 0.071 0.000 1.340 21 K HN 0.673 nan 8.250 nan 0.000 0.446 22 R N 1.508 122.028 120.500 0.034 0.000 2.338 22 R HA 0.200 4.497 4.340 -0.072 0.000 0.317 22 R C -1.099 175.096 176.300 -0.175 0.000 0.968 22 R CA -0.314 55.676 56.100 -0.182 0.000 0.849 22 R CB 1.340 31.541 30.300 -0.165 0.000 1.128 22 R HN 0.723 nan 8.270 nan 0.000 0.448 23 Q N 3.437 123.095 119.800 -0.236 0.000 2.321 23 Q HA 0.391 4.688 4.340 -0.072 0.000 0.270 23 Q C -1.062 174.817 176.000 -0.203 0.000 1.032 23 Q CA -1.026 54.682 55.803 -0.158 0.000 0.784 23 Q CB 2.861 31.544 28.738 -0.090 0.000 1.264 23 Q HN 0.539 nan 8.270 nan 0.000 0.448 24 V N 0.249 120.063 119.914 -0.166 0.000 2.769 24 V HA 0.731 4.808 4.120 -0.072 0.000 0.312 24 V C -0.818 175.188 176.094 -0.147 0.000 1.061 24 V CA -0.753 61.437 62.300 -0.183 0.000 0.931 24 V CB 1.595 33.306 31.823 -0.186 0.000 1.010 24 V HN 0.738 nan 8.190 nan 0.000 0.433 25 I N 3.923 124.374 120.570 -0.198 0.000 2.389 25 I HA 0.459 4.585 4.170 -0.072 0.000 0.288 25 I C -0.484 175.493 176.117 -0.233 0.000 0.999 25 I CA -0.480 60.663 61.300 -0.261 0.000 1.129 25 I CB 2.036 39.721 38.000 -0.526 0.000 1.288 25 I HN 0.587 nan 8.210 nan 0.000 0.444 26 Q N 7.174 126.878 119.800 -0.160 0.000 2.509 26 Q HA 0.445 4.742 4.340 -0.072 0.000 0.236 26 Q C -0.551 175.377 176.000 -0.119 0.000 1.073 26 Q CA -0.571 55.162 55.803 -0.115 0.000 0.867 26 Q CB 1.626 30.332 28.738 -0.053 0.000 1.181 26 Q HN 0.599 nan 8.270 nan 0.000 0.526 27 L N 1.909 123.010 121.223 -0.204 0.000 2.483 27 L HA 0.071 4.368 4.340 -0.072 0.000 0.276 27 L C 1.100 177.954 176.870 -0.027 0.000 1.213 27 L CA 0.249 54.961 54.840 -0.213 0.000 0.843 27 L CB 0.068 41.801 42.059 -0.543 0.000 1.107 27 L HN 0.445 nan 8.230 nan 0.000 0.487 28 T N 0.525 115.134 114.554 0.092 0.000 2.806 28 T HA 0.398 4.705 4.350 -0.072 0.000 0.290 28 T C -2.358 172.463 174.700 0.201 0.000 0.966 28 T CA -1.986 60.191 62.100 0.127 0.000 1.060 28 T CB 1.112 70.052 68.868 0.121 0.000 0.927 28 T HN 0.270 nan 8.240 nan 0.000 0.485 29 P HA 0.110 nan 4.420 nan 0.000 0.263 29 P C -0.363 176.999 177.300 0.103 0.000 1.175 29 P CA 0.100 63.278 63.100 0.130 0.000 0.761 29 P CB 0.336 32.081 31.700 0.076 0.000 0.794 30 Q N 1.769 121.609 119.800 0.068 0.000 2.451 30 Q HA 0.181 4.478 4.340 -0.072 0.000 0.281 30 Q C 0.983 176.966 176.000 -0.028 0.000 1.099 30 Q CA -0.761 55.030 55.803 -0.021 0.000 0.806 30 Q CB 1.606 30.243 28.738 -0.168 0.000 1.419 30 Q HN 0.351 nan 8.270 nan 0.000 0.427 31 E N 0.918 121.096 120.200 -0.037 0.000 2.007 31 E HA -0.168 4.139 4.350 -0.072 0.000 0.203 31 E C -0.048 176.533 176.600 -0.031 0.000 1.020 31 E CA 1.543 57.928 56.400 -0.026 0.000 0.845 31 E CB 0.135 29.820 29.700 -0.026 0.000 0.779 31 E HN 0.501 nan 8.360 nan 0.000 0.466 32 D N 0.234 120.601 120.400 -0.053 0.000 2.458 32 D HA 0.090 4.687 4.640 -0.072 0.000 0.258 32 D C -0.077 176.169 176.300 -0.090 0.000 1.134 32 D CA -0.028 53.943 54.000 -0.049 0.000 0.915 32 D CB 0.371 41.150 40.800 -0.035 0.000 1.028 32 D HN -0.035 nan 8.370 nan 0.000 0.508 33 E N 0.669 120.820 120.200 -0.082 0.000 2.516 33 E HA -0.093 4.214 4.350 -0.072 0.000 0.199 33 E C 1.449 178.026 176.600 -0.039 0.000 1.069 33 E CA 0.335 56.661 56.400 -0.123 0.000 0.876 33 E CB 0.196 29.908 29.700 0.020 0.000 0.843 33 E HN 0.443 nan 8.360 nan 0.000 0.530 34 S N 0.154 115.844 115.700 -0.016 0.000 2.496 34 S HA -0.072 4.355 4.470 -0.072 0.000 0.224 34 S C 1.924 176.527 174.600 0.006 0.000 0.996 34 S CA 0.910 59.117 58.200 0.010 0.000 0.927 34 S CB -0.229 62.978 63.200 0.012 0.000 0.774 34 S HN 0.224 nan 8.310 nan 0.000 0.524 35 T N 0.129 114.671 114.554 -0.019 0.000 3.163 35 T HA 0.511 4.818 4.350 -0.072 0.000 0.252 35 T C 0.163 174.865 174.700 0.002 0.000 1.056 35 T CA -0.505 61.592 62.100 -0.005 0.000 0.947 35 T CB -0.462 68.399 68.868 -0.012 0.000 1.016 35 T HN 0.307 nan 8.240 nan 0.000 0.554 36 L N 0.295 121.511 121.223 -0.013 0.000 2.341 36 L HA 0.713 5.010 4.340 -0.072 0.000 0.267 36 L C -0.213 176.761 176.870 0.174 0.000 1.009 36 L CA -1.168 53.690 54.840 0.029 0.000 0.819 36 L CB 2.323 44.224 42.059 -0.264 0.000 1.323 36 L HN -0.067 nan 8.230 nan 0.000 0.425 37 K N 0.895 121.453 120.400 0.262 0.000 2.512 37 K HA 0.693 4.970 4.320 -0.072 0.000 0.263 37 K C -1.701 175.074 176.600 0.292 0.000 0.966 37 K CA -0.802 55.618 56.287 0.220 0.000 0.851 37 K CB 3.180 35.723 32.500 0.071 0.000 1.395 37 K HN 0.190 nan 8.250 nan 0.000 0.440 38 V N 1.407 121.423 119.914 0.170 0.000 2.495 38 V HA 0.278 4.355 4.120 -0.072 0.000 0.298 38 V C -0.510 175.648 176.094 0.107 0.000 1.031 38 V CA -0.688 61.712 62.300 0.166 0.000 0.871 38 V CB 1.593 33.408 31.823 -0.012 0.000 0.988 38 V HN 0.740 nan 8.190 nan 0.000 0.432 39 E N 4.533 124.867 120.200 0.223 0.000 2.151 39 E HA 0.529 4.836 4.350 -0.072 0.000 0.275 39 E C -1.314 175.370 176.600 0.141 0.000 0.936 39 E CA -0.654 55.840 56.400 0.156 0.000 0.777 39 E CB 1.357 31.258 29.700 0.335 0.000 1.108 39 E HN 0.611 nan 8.360 nan 0.000 0.401 40 L N 5.643 126.882 121.223 0.026 0.000 2.276 40 L HA 0.327 4.624 4.340 -0.072 0.000 0.286 40 L C -0.351 176.536 176.870 0.028 0.000 1.061 40 L CA -0.589 54.255 54.840 0.006 0.000 0.807 40 L CB 0.678 42.662 42.059 -0.125 0.000 1.177 40 L HN 0.507 nan 8.230 nan 0.000 0.429 41 L N 5.919 127.192 121.223 0.083 0.000 2.301 41 L HA 0.511 4.808 4.340 -0.072 0.000 0.278 41 L C -0.393 176.558 176.870 0.136 0.000 1.022 41 L CA -0.132 54.784 54.840 0.127 0.000 0.854 41 L CB 1.069 43.260 42.059 0.221 0.000 1.226 41 L HN 0.512 nan 8.230 nan 0.000 0.429 42 I N 2.395 122.928 120.570 -0.062 0.000 2.404 42 I HA 0.801 4.928 4.170 -0.072 0.000 0.293 42 I C 0.586 176.517 176.117 -0.311 0.000 0.992 42 I CA -0.292 60.884 61.300 -0.206 0.000 1.149 42 I CB 1.845 39.450 38.000 -0.657 0.000 1.315 42 I HN 0.673 nan 8.210 nan 0.000 0.446 43 G N 4.884 113.533 108.800 -0.251 0.000 2.435 43 G HA2 0.451 4.368 3.960 -0.072 0.000 0.296 43 G HA3 0.451 4.368 3.960 -0.072 0.000 0.296 43 G C -1.939 172.824 174.900 -0.229 0.000 1.240 43 G CA -0.491 44.319 45.100 -0.483 0.000 0.872 43 G HN 0.469 nan 8.290 nan 0.000 0.480 44 Q N -0.721 118.905 119.800 -0.291 0.000 2.421 44 Q HA 0.581 4.878 4.340 -0.072 0.000 0.280 44 Q C -1.310 174.727 176.000 0.062 0.000 1.085 44 Q CA -0.752 55.064 55.803 0.022 0.000 0.807 44 Q CB 2.580 31.330 28.738 0.021 0.000 1.405 44 Q HN 0.376 nan 8.270 nan 0.000 0.419 45 T N 2.791 117.471 114.554 0.211 0.000 2.738 45 T HA 0.386 4.693 4.350 -0.072 0.000 0.294 45 T C -0.328 174.410 174.700 0.062 0.000 0.914 45 T CA -0.033 62.175 62.100 0.180 0.000 1.052 45 T CB -0.197 68.771 68.868 0.167 0.000 0.897 45 T HN 0.220 nan 8.240 nan 0.000 0.522 46 L N 2.593 123.823 121.223 0.012 0.000 2.313 46 L HA 0.584 4.881 4.340 -0.072 0.000 0.268 46 L C 0.480 177.316 176.870 -0.058 0.000 1.010 46 L CA -1.078 53.742 54.840 -0.033 0.000 0.814 46 L CB 1.677 43.693 42.059 -0.072 0.000 1.304 46 L HN 0.455 nan 8.230 nan 0.000 0.441 47 E N 1.525 121.686 120.200 -0.065 0.000 2.055 47 E HA 0.453 4.760 4.350 -0.072 0.000 0.274 47 E C -1.089 175.437 176.600 -0.124 0.000 0.949 47 E CA -0.465 55.895 56.400 -0.068 0.000 0.775 47 E CB 1.329 31.007 29.700 -0.036 0.000 1.097 47 E HN 0.437 nan 8.360 nan 0.000 0.404 48 V N 1.043 120.851 119.914 -0.177 0.000 3.155 48 V HA 0.589 4.666 4.120 -0.072 0.000 0.313 48 V C -0.245 175.776 176.094 -0.122 0.000 1.162 48 V CA -0.859 61.263 62.300 -0.298 0.000 1.048 48 V CB 1.771 33.130 31.823 -0.773 0.000 1.092 48 V HN 0.662 nan 8.190 nan 0.000 0.447 49 D N -0.078 120.310 120.400 -0.020 0.000 2.511 49 D HA 0.186 4.783 4.640 -0.072 0.000 0.283 49 D C 1.249 177.610 176.300 0.101 0.000 1.198 49 D CA 0.261 54.298 54.000 0.062 0.000 1.097 49 D CB 0.170 41.023 40.800 0.089 0.000 1.160 49 D HN 0.985 nan 8.370 nan 0.000 0.589 50 c N -1.596 117.056 118.600 0.087 0.000 2.522 50 c HA 0.195 4.722 4.570 -0.072 0.000 0.271 50 c C 0.603 174.745 174.090 0.087 0.000 1.425 50 c CA -0.774 55.598 56.329 0.071 0.000 1.751 50 c CB -1.635 40.900 42.510 0.041 0.000 1.775 50 c HN 0.266 nan 8.230 nan 0.000 0.557 51 N N 1.143 119.919 118.700 0.127 0.000 2.354 51 N HA 0.309 5.006 4.740 -0.072 0.000 0.246 51 N C -0.583 174.948 175.510 0.036 0.000 1.285 51 N CA -0.046 53.025 53.050 0.034 0.000 0.925 51 N CB 0.485 38.930 38.487 -0.070 0.000 1.174 51 N HN 0.431 nan 8.380 nan 0.000 0.478 52 L N 2.064 123.234 121.223 -0.087 0.000 2.278 52 L HA 0.161 4.458 4.340 -0.072 0.000 0.287 52 L C -0.315 176.425 176.870 -0.216 0.000 1.072 52 L CA -0.177 54.628 54.840 -0.058 0.000 0.819 52 L CB 0.030 42.055 42.059 -0.057 0.000 1.176 52 L HN 0.357 nan 8.230 nan 0.000 0.435 53 H N 2.986 122.049 119.070 -0.012 0.000 2.457 53 H HA 0.543 5.086 4.556 -0.021 0.000 0.335 53 H C -0.531 174.786 175.328 -0.019 0.000 1.115 53 H CA -0.592 55.447 56.048 -0.015 0.000 1.219 53 H CB 1.449 31.201 29.762 -0.016 0.000 1.471 53 H HN 0.394 nan 8.280 nan 0.000 0.491 54 R N 3.557 124.089 120.500 0.053 0.000 2.532 54 R HA 0.340 4.637 4.340 -0.072 0.000 0.297 54 R C -1.476 174.854 176.300 0.050 0.000 0.984 54 R CA -0.933 55.191 56.100 0.040 0.000 0.884 54 R CB 1.222 31.529 30.300 0.012 0.000 1.182 54 R HN 0.438 nan 8.270 nan 0.000 0.442 55 L N 2.327 123.579 121.223 0.047 0.000 2.454 55 L HA 0.672 4.969 4.340 -0.072 0.000 0.256 55 L C 0.279 177.210 176.870 0.102 0.000 1.136 55 L CA 0.240 55.117 54.840 0.061 0.000 0.804 55 L CB 1.582 43.658 42.059 0.029 0.000 1.181 55 L HN 0.813 nan 8.230 nan 0.000 0.469 56 G N -0.841 108.028 108.800 0.115 0.000 2.685 56 G HA2 0.732 4.649 3.960 -0.072 0.000 0.298 56 G HA3 0.732 4.649 3.960 -0.072 0.000 0.298 56 G C -0.941 174.039 174.900 0.134 0.000 1.277 56 G CA -0.356 44.812 45.100 0.114 0.000 0.986 56 G HN 1.074 nan 8.290 nan 0.000 0.487 57 G N -2.431 106.389 108.800 0.032 0.000 2.316 57 G HA2 0.587 4.504 3.960 -0.072 0.000 0.468 57 G HA3 0.587 4.504 3.960 -0.072 0.000 0.468 57 G C -0.863 173.918 174.900 -0.198 0.000 1.523 57 G CA 0.126 45.092 45.100 -0.223 0.000 0.972 57 G HN 1.362 nan 8.290 nan 0.000 0.667 58 K N 0.147 120.334 120.400 -0.356 0.000 2.235 58 K HA 0.856 5.133 4.320 -0.072 0.000 0.266 58 K C -0.425 176.084 176.600 -0.151 0.000 0.980 58 K CA -0.617 55.569 56.287 -0.169 0.000 0.849 58 K CB 1.815 34.242 32.500 -0.121 0.000 1.098 58 K HN 1.692 nan 8.250 nan 0.000 0.445 59 L N 2.228 123.494 121.223 0.071 0.000 2.265 59 L HA 0.395 4.692 4.340 -0.072 0.000 0.289 59 L C -0.234 176.708 176.870 0.119 0.000 1.033 59 L CA -0.064 54.896 54.840 0.200 0.000 0.814 59 L CB 1.056 43.262 42.059 0.246 0.000 1.203 59 L HN 0.810 nan 8.230 nan 0.000 0.423 60 E N 3.271 123.534 120.200 0.106 0.000 2.191 60 E HA 0.269 4.576 4.350 -0.072 0.000 0.274 60 E C -0.881 175.750 176.600 0.052 0.000 0.948 60 E CA -0.834 55.594 56.400 0.047 0.000 0.802 60 E CB 1.382 31.068 29.700 -0.023 0.000 1.137 60 E HN 0.464 nan 8.360 nan 0.000 0.397 61 N N 1.929 120.625 118.700 -0.008 0.000 2.419 61 N HA 0.225 4.922 4.740 -0.072 0.000 0.264 61 N C -1.149 174.192 175.510 -0.280 0.000 1.031 61 N CA -0.018 52.937 53.050 -0.159 0.000 0.951 61 N CB 0.902 39.342 38.487 -0.079 0.000 1.101 61 N HN 0.471 nan 8.380 nan 0.000 0.488 62 K N 0.711 120.812 120.400 -0.498 0.000 2.328 62 K HA 0.860 5.137 4.320 -0.072 0.000 0.246 62 K C 0.034 176.391 176.600 -0.406 0.000 0.955 62 K CA -0.171 55.764 56.287 -0.587 0.000 0.817 62 K CB 0.739 32.579 32.500 -1.099 0.000 1.208 62 K HN 0.839 nan 8.250 nan 0.000 0.432 71 Y N -0.367 119.881 120.300 -0.087 0.000 2.795 71 Y HA 0.009 4.516 4.550 -0.072 0.000 0.031 71 Y C -2.032 173.697 175.900 -0.286 0.000 2.076 71 Y CA -0.179 57.906 58.100 -0.025 0.000 1.211 71 Y CB -1.891 36.658 38.460 0.148 0.000 1.890 71 Y HN 0.775 nan 8.280 nan 0.000 0.286 72 Y N 4.058 124.526 120.300 0.280 0.000 2.442 72 Y HA 0.737 5.245 4.550 -0.071 0.000 0.344 72 Y C -0.418 175.621 175.900 0.231 0.000 0.976 72 Y CA -1.210 56.963 58.100 0.122 0.000 1.040 72 Y CB 2.105 40.610 38.460 0.076 0.000 1.228 72 Y HN 0.271 nan 8.280 nan 0.000 0.451 73 V N 4.266 124.353 119.914 0.287 0.000 2.407 73 V HA 0.306 4.382 4.120 -0.072 0.000 0.291 73 V C -1.172 175.075 176.094 0.255 0.000 1.018 73 V CA -0.901 61.569 62.300 0.283 0.000 0.842 73 V CB 1.426 33.333 31.823 0.139 0.000 0.996 73 V HN 0.599 nan 8.190 nan 0.000 0.426 74 F N 6.796 126.826 119.950 0.134 0.000 2.404 74 F HA 0.727 5.207 4.527 -0.077 0.000 0.354 74 F C -0.031 175.812 175.800 0.073 0.000 1.122 74 F CA -0.226 57.823 58.000 0.083 0.000 1.080 74 F CB 0.836 39.877 39.000 0.069 0.000 1.131 74 F HN 0.724 nan 8.300 nan 0.000 0.471 75 D N 3.539 123.633 120.400 -0.510 0.000 2.825 75 D HA 0.244 4.841 4.640 -0.072 0.000 0.327 75 D C -1.172 174.864 176.300 -0.440 0.000 1.277 75 D CA -0.750 53.040 54.000 -0.348 0.000 0.950 75 D CB 1.215 41.945 40.800 -0.118 0.000 1.438 75 D HN 0.515 nan 8.370 nan 0.000 0.526 76 K N -0.311 119.952 120.400 -0.228 0.000 3.162 76 K HA -0.080 4.197 4.320 -0.072 0.000 0.268 76 K C -0.484 176.005 176.600 -0.185 0.000 1.062 76 K CA 0.300 56.484 56.287 -0.172 0.000 0.769 76 K CB -1.763 30.642 32.500 -0.159 0.000 1.274 76 K HN 0.342 nan 8.250 nan 0.000 0.478 77 V N 1.618 121.444 119.914 -0.146 0.000 2.529 77 V HA -0.002 4.075 4.120 -0.072 0.000 0.292 77 V C 1.030 177.123 176.094 -0.001 0.000 1.028 77 V CA 0.232 62.507 62.300 -0.042 0.000 1.074 77 V CB 1.443 33.312 31.823 0.075 0.000 0.958 77 V HN 0.309 nan 8.190 nan 0.000 0.481 78 S N 3.148 118.860 115.700 0.020 0.000 2.693 78 S HA 0.430 4.857 4.470 -0.072 0.000 0.276 78 S C 0.308 174.932 174.600 0.039 0.000 1.192 78 S CA -0.635 57.579 58.200 0.023 0.000 0.994 78 S CB 1.370 64.583 63.200 0.022 0.000 1.012 78 S HN 0.783 nan 8.310 nan 0.000 0.550 79 S N 3.103 118.823 115.700 0.032 0.000 2.580 79 S HA 0.284 4.710 4.470 -0.072 0.000 0.274 79 S C -2.319 172.307 174.600 0.044 0.000 1.329 79 S CA -0.889 57.333 58.200 0.036 0.000 1.036 79 S CB 0.106 63.323 63.200 0.029 0.000 0.919 79 S HN 0.488 nan 8.310 nan 0.000 0.515 80 P HA 0.114 nan 4.420 nan 0.000 0.269 80 P C -0.093 177.251 177.300 0.073 0.000 1.263 80 P CA -0.289 62.857 63.100 0.077 0.000 0.813 80 P CB -0.043 31.718 31.700 0.103 0.000 0.868 81 V N 1.890 121.823 119.914 0.032 0.000 3.003 81 V HA 0.715 4.792 4.120 -0.072 0.000 0.305 81 V C 0.250 176.285 176.094 -0.098 0.000 1.078 81 V CA -0.405 61.886 62.300 -0.015 0.000 1.083 81 V CB 0.916 32.726 31.823 -0.021 0.000 1.039 81 V HN 0.725 nan 8.190 nan 0.000 0.481 82 S N 0.997 116.602 115.700 -0.159 0.000 2.579 82 S HA 0.651 5.078 4.470 -0.072 0.000 0.272 82 S C -0.288 174.187 174.600 -0.208 0.000 1.141 82 S CA -0.217 57.776 58.200 -0.346 0.000 0.843 82 S CB 1.242 64.059 63.200 -0.638 0.000 1.122 82 S HN 1.545 nan 8.310 nan 0.000 0.468 83 T N -0.288 114.138 114.554 -0.214 0.000 2.860 83 T HA 0.422 4.729 4.350 -0.072 0.000 0.299 83 T C 0.224 174.868 174.700 -0.094 0.000 1.045 83 T CA -0.687 61.340 62.100 -0.121 0.000 1.071 83 T CB 0.110 68.921 68.868 -0.096 0.000 0.985 83 T HN 0.717 nan 8.240 nan 0.000 0.537 84 R N 1.219 121.685 120.500 -0.057 0.000 3.311 84 R HA 0.288 4.585 4.340 -0.072 0.000 0.332 84 R C 0.329 176.616 176.300 -0.023 0.000 1.317 84 R CA -0.303 55.776 56.100 -0.036 0.000 1.192 84 R CB -0.130 30.153 30.300 -0.028 0.000 1.454 84 R HN 0.732 nan 8.270 nan 0.000 0.605 85 M N -1.367 118.221 119.600 -0.021 0.000 2.528 85 M HA 0.683 5.119 4.480 -0.072 0.000 0.318 85 M C -0.388 175.911 176.300 -0.001 0.000 1.195 85 M CA -0.650 54.644 55.300 -0.011 0.000 1.000 85 M CB 1.541 34.135 32.600 -0.010 0.000 1.615 85 M HN -0.009 nan 8.290 nan 0.000 0.469 86 A N 1.441 124.262 122.820 0.002 0.000 2.286 86 A HA 0.648 4.925 4.320 -0.072 0.000 0.286 86 A C -0.661 176.929 177.584 0.010 0.000 1.097 86 A CA -0.638 51.403 52.037 0.007 0.000 0.821 86 A CB 0.389 19.392 19.000 0.005 0.000 1.076 86 A HN 0.992 nan 8.150 nan 0.000 0.490 87 c N 1.161 119.770 118.600 0.014 0.000 2.470 87 c HA 0.547 5.074 4.570 -0.072 0.000 0.341 87 c C -0.720 173.377 174.090 0.012 0.000 1.190 87 c CA -0.475 55.863 56.329 0.016 0.000 1.904 87 c CB 0.837 43.361 42.510 0.023 0.000 2.354 87 c HN 0.895 nan 8.230 nan 0.000 0.509 88 P HA -0.113 nan 4.420 nan 0.000 0.213 88 P C -0.033 177.272 177.300 0.007 0.000 1.170 88 P CA 1.675 64.779 63.100 0.008 0.000 0.902 88 P CB 0.074 31.779 31.700 0.007 0.000 0.789 89 D N -2.956 117.448 120.400 0.008 0.000 2.720 89 D HA 0.448 5.045 4.640 -0.072 0.000 0.232 89 D C 0.993 177.298 176.300 0.009 0.000 1.173 89 D CA -0.406 53.599 54.000 0.007 0.000 1.082 89 D CB -0.441 40.362 40.800 0.006 0.000 1.235 89 D HN -0.013 nan 8.370 nan 0.000 0.636 90 G N -2.437 106.368 108.800 0.008 0.000 3.441 90 G HA2 0.395 4.312 3.960 -0.072 0.000 0.263 90 G HA3 0.395 4.312 3.960 -0.072 0.000 0.263 90 G C 0.250 175.154 174.900 0.007 0.000 1.014 90 G CA -0.093 45.012 45.100 0.009 0.000 0.833 90 G HN 0.593 nan 8.290 nan 0.000 0.514 91 K N 1.050 121.453 120.400 0.005 0.000 2.351 91 K HA 0.585 4.862 4.320 -0.072 0.000 0.287 91 K C 0.276 176.877 176.600 0.001 0.000 1.068 91 K CA 0.291 56.579 56.287 0.003 0.000 0.998 91 K CB -0.799 31.702 32.500 0.002 0.000 0.968 91 K HN 0.696 nan 8.250 nan 0.000 0.464 92 K N 2.829 123.227 120.400 -0.003 0.000 2.285 92 K HA 0.443 4.720 4.320 -0.072 0.000 0.286 92 K C -0.225 176.364 176.600 -0.018 0.000 1.072 92 K CA -0.458 55.822 56.287 -0.012 0.000 0.913 92 K CB 0.735 33.226 32.500 -0.015 0.000 1.067 92 K HN 0.857 nan 8.250 nan 0.000 0.479 93 E N 1.306 121.492 120.200 -0.023 0.000 2.283 93 E HA 0.279 4.586 4.350 -0.072 0.000 0.271 93 E C -0.757 175.826 176.600 -0.030 0.000 1.031 93 E CA -0.354 56.035 56.400 -0.019 0.000 0.868 93 E CB 1.016 30.709 29.700 -0.011 0.000 1.094 93 E HN 0.478 nan 8.360 nan 0.000 0.401 94 K N 1.763 122.154 120.400 -0.015 0.000 2.262 94 K HA 0.509 4.786 4.320 -0.072 0.000 0.282 94 K C -0.786 175.818 176.600 0.007 0.000 1.066 94 K CA -0.214 56.068 56.287 -0.009 0.000 0.901 94 K CB 0.769 33.269 32.500 0.001 0.000 1.089 94 K HN 0.418 nan 8.250 nan 0.000 0.476 95 K N 2.782 123.187 120.400 0.008 0.000 2.435 95 K HA 0.341 4.618 4.320 -0.072 0.000 0.251 95 K C -1.442 175.221 176.600 0.104 0.000 0.954 95 K CA -0.757 55.557 56.287 0.045 0.000 0.820 95 K CB 1.040 33.547 32.500 0.013 0.000 1.292 95 K HN 0.496 nan 8.250 nan 0.000 0.436 96 F N 2.596 122.533 119.950 -0.023 0.000 2.434 96 F HA 0.446 4.935 4.527 -0.063 0.000 0.358 96 F C -0.226 175.572 175.800 -0.003 0.000 1.136 96 F CA -0.955 57.035 58.000 -0.017 0.000 1.157 96 F CB 0.434 39.421 39.000 -0.022 0.000 1.167 96 F HN 0.199 nan 8.300 nan 0.000 0.539 97 V N 6.019 125.717 119.914 -0.360 0.000 2.406 97 V HA 0.288 4.365 4.120 -0.072 0.000 0.272 97 V C 0.341 176.128 176.094 -0.511 0.000 1.043 97 V CA -0.439 61.682 62.300 -0.298 0.000 0.915 97 V CB 1.034 32.779 31.823 -0.131 0.000 0.988 97 V HN 0.836 nan 8.190 nan 0.000 0.466 98 T N 2.591 116.921 114.554 -0.373 0.000 2.934 98 T HA 0.817 5.124 4.350 -0.072 0.000 0.283 98 T C -0.009 174.628 174.700 -0.106 0.000 1.005 98 T CA -0.472 61.435 62.100 -0.321 0.000 1.041 98 T CB 1.872 70.634 68.868 -0.177 0.000 1.042 98 T HN 0.881 nan 8.240 nan 0.000 0.505 99 A N 1.340 124.122 122.820 -0.065 0.000 2.304 99 A HA 0.529 4.806 4.320 -0.072 0.000 0.301 99 A C -0.723 176.934 177.584 0.122 0.000 1.132 99 A CA -0.768 51.316 52.037 0.079 0.000 0.819 99 A CB 0.111 19.232 19.000 0.201 0.000 1.094 99 A HN 0.874 nan 8.150 nan 0.000 0.492 100 Y N 2.940 123.268 120.300 0.046 0.000 2.531 100 Y HA 0.311 4.831 4.550 -0.049 0.000 0.347 100 Y C 0.508 176.444 175.900 0.060 0.000 1.024 100 Y CA -0.485 57.639 58.100 0.040 0.000 1.306 100 Y CB 0.309 38.787 38.460 0.031 0.000 1.149 100 Y HN 0.547 nan 8.280 nan 0.000 0.527 101 L N 5.055 126.014 121.223 -0.440 0.000 2.316 101 L HA 0.253 4.550 4.340 -0.072 0.000 0.207 101 L C 1.634 178.165 176.870 -0.565 0.000 1.070 101 L CA 0.632 55.255 54.840 -0.362 0.000 0.820 101 L CB -0.620 41.335 42.059 -0.172 0.000 0.992 101 L HN 0.975 nan 8.230 nan 0.000 0.466 102 G N 0.535 108.826 108.800 -0.848 0.000 2.498 102 G HA2 -0.295 3.622 3.960 -0.072 0.000 0.251 102 G HA3 -0.295 3.622 3.960 -0.072 0.000 0.251 102 G C 0.176 174.929 174.900 -0.244 0.000 1.170 102 G CA 0.165 44.925 45.100 -0.567 0.000 0.944 102 G HN 0.182 nan 8.290 nan 0.000 0.567 103 D N 1.082 121.388 120.400 -0.156 0.000 2.277 103 D HA 0.168 4.764 4.640 -0.072 0.000 0.208 103 D C 2.658 178.897 176.300 -0.101 0.000 0.962 103 D CA 1.362 55.295 54.000 -0.113 0.000 0.865 103 D CB -0.330 40.427 40.800 -0.072 0.000 0.939 103 D HN 0.728 nan 8.370 nan 0.000 0.510 104 A N 0.858 123.618 122.820 -0.100 0.000 2.070 104 A HA 0.001 4.277 4.320 -0.072 0.000 0.220 104 A C 2.169 179.698 177.584 -0.091 0.000 1.159 104 A CA 1.568 53.569 52.037 -0.060 0.000 0.656 104 A CB -0.473 18.504 19.000 -0.038 0.000 0.800 104 A HN 0.271 nan 8.150 nan 0.000 0.453 105 G N -2.031 106.691 108.800 -0.130 0.000 3.189 105 G HA2 0.376 4.293 3.960 -0.072 0.000 0.225 105 G HA3 0.376 4.293 3.960 -0.072 0.000 0.225 105 G C 0.236 175.051 174.900 -0.140 0.000 1.159 105 G CA -0.106 44.905 45.100 -0.148 0.000 0.763 105 G HN 0.335 nan 8.290 nan 0.000 0.549 106 M N 1.638 121.156 119.600 -0.136 0.000 2.061 106 M HA 0.562 4.999 4.480 -0.072 0.000 0.346 106 M C -0.746 175.495 176.300 -0.098 0.000 1.112 106 M CA -0.453 54.761 55.300 -0.143 0.000 1.021 106 M CB 0.871 33.359 32.600 -0.186 0.000 1.530 106 M HN -0.128 nan 8.290 nan 0.000 0.437 107 L N 2.670 123.845 121.223 -0.080 0.000 2.303 107 L HA 0.661 4.958 4.340 -0.072 0.000 0.266 107 L C 0.034 176.908 176.870 0.006 0.000 1.011 107 L CA -1.205 53.612 54.840 -0.038 0.000 0.818 107 L CB 1.851 43.863 42.059 -0.079 0.000 1.326 107 L HN 0.572 nan 8.230 nan 0.000 0.435 108 R N 0.470 120.992 120.500 0.036 0.000 2.441 108 R HA 0.140 4.437 4.340 -0.072 0.000 0.284 108 R C -1.230 175.129 176.300 0.099 0.000 1.070 108 R CA -0.378 55.766 56.100 0.074 0.000 1.047 108 R CB 0.596 30.937 30.300 0.069 0.000 1.016 108 R HN 0.499 nan 8.270 nan 0.000 0.477 109 Y N 4.413 124.726 120.300 0.022 0.000 2.539 109 Y HA 0.167 4.673 4.550 -0.073 0.000 0.352 109 Y C -0.940 174.972 175.900 0.021 0.000 1.004 109 Y CA -0.153 57.961 58.100 0.023 0.000 1.278 109 Y CB 0.238 38.722 38.460 0.041 0.000 1.136 109 Y HN 0.645 nan 8.280 nan 0.000 0.528 110 N N 2.682 121.425 118.700 0.073 0.000 2.558 110 N HA 0.106 4.803 4.740 -0.072 0.000 0.285 110 N C 0.053 175.568 175.510 0.009 0.000 1.112 110 N CA 0.080 53.194 53.050 0.106 0.000 0.857 110 N CB 1.241 39.767 38.487 0.066 0.000 1.376 110 N HN 0.482 nan 8.380 nan 0.000 0.526 111 S N 2.824 118.575 115.700 0.086 0.000 2.481 111 S HA -0.020 4.406 4.470 -0.072 0.000 0.231 111 S C 1.428 176.044 174.600 0.026 0.000 0.996 111 S CA 0.463 58.684 58.200 0.036 0.000 0.942 111 S CB -0.015 63.260 63.200 0.125 0.000 0.768 111 S HN 0.390 nan 8.310 nan 0.000 0.520 112 K N 1.115 121.539 120.400 0.041 0.000 2.057 112 K HA 0.188 4.465 4.320 -0.072 0.000 0.207 112 K C 0.715 177.333 176.600 0.030 0.000 1.049 112 K CA 0.585 56.894 56.287 0.035 0.000 0.931 112 K CB -0.524 32.000 32.500 0.040 0.000 0.714 112 K HN 0.449 nan 8.250 nan 0.000 0.440 113 L N 2.885 124.124 121.223 0.026 0.000 2.317 113 L HA 0.292 4.589 4.340 -0.072 0.000 0.281 113 L C -2.203 174.669 176.870 0.004 0.000 1.024 113 L CA -2.082 52.780 54.840 0.037 0.000 0.810 113 L CB 1.896 43.991 42.059 0.060 0.000 1.240 113 L HN -0.029 nan 8.230 nan 0.000 0.427 114 P HA 0.318 nan 4.420 nan 0.000 0.281 114 P C -0.883 176.375 177.300 -0.070 0.000 1.249 114 P CA -0.408 62.659 63.100 -0.054 0.000 0.810 114 P CB 1.498 33.171 31.700 -0.045 0.000 1.008 115 I N 1.620 122.116 120.570 -0.124 0.000 2.342 115 I HA 0.261 4.387 4.170 -0.072 0.000 0.291 115 I C 0.035 176.061 176.117 -0.151 0.000 1.010 115 I CA -0.820 60.436 61.300 -0.073 0.000 1.308 115 I CB 1.419 39.341 38.000 -0.129 0.000 1.400 115 I HN -0.002 nan 8.210 nan 0.000 0.488 116 V N 7.291 127.127 119.914 -0.131 0.000 2.407 116 V HA 0.397 4.474 4.120 -0.072 0.000 0.291 116 V C -0.168 175.839 176.094 -0.144 0.000 1.018 116 V CA -0.626 61.480 62.300 -0.324 0.000 0.842 116 V CB 1.874 33.253 31.823 -0.740 0.000 0.996 116 V HN 0.419 nan 8.190 nan 0.000 0.426 117 V N 5.139 124.925 119.914 -0.215 0.000 2.495 117 V HA 0.507 4.583 4.120 -0.072 0.000 0.298 117 V C -1.145 174.825 176.094 -0.206 0.000 1.031 117 V CA -0.854 61.408 62.300 -0.063 0.000 0.871 117 V CB 1.784 33.599 31.823 -0.014 0.000 0.988 117 V HN 0.738 nan 8.190 nan 0.000 0.432 118 Y N 2.707 123.111 120.300 0.174 0.000 2.342 118 Y HA 0.624 5.130 4.550 -0.073 0.000 0.338 118 Y C 0.767 176.775 175.900 0.179 0.000 0.965 118 Y CA -0.489 57.704 58.100 0.155 0.000 1.159 118 Y CB 1.887 40.456 38.460 0.182 0.000 1.157 118 Y HN 0.780 nan 8.280 nan 0.000 0.486 119 T N 1.146 115.858 114.554 0.265 0.000 2.901 119 T HA 0.630 4.936 4.350 -0.072 0.000 0.293 119 T C -3.044 171.784 174.700 0.213 0.000 1.084 119 T CA -3.055 59.211 62.100 0.276 0.000 1.008 119 T CB 2.296 71.298 68.868 0.223 0.000 1.170 119 T HN 0.083 nan 8.240 nan 0.000 0.509 120 P HA 0.141 nan 4.420 nan 0.000 0.271 120 P C 0.364 177.737 177.300 0.122 0.000 1.233 120 P CA -0.090 63.095 63.100 0.141 0.000 0.789 120 P CB 0.342 32.119 31.700 0.128 0.000 0.951 121 D N 0.110 120.567 120.400 0.094 0.000 2.311 121 D HA -0.212 4.385 4.640 -0.072 0.000 0.212 121 D C 0.748 177.092 176.300 0.073 0.000 0.972 121 D CA 1.491 55.537 54.000 0.077 0.000 0.887 121 D CB -1.258 39.579 40.800 0.061 0.000 0.915 121 D HN 0.574 nan 8.370 nan 0.000 0.497 122 N N -0.335 118.414 118.700 0.082 0.000 2.235 122 N HA 0.109 4.806 4.740 -0.072 0.000 0.209 122 N C -0.720 174.849 175.510 0.098 0.000 1.122 122 N CA -0.419 52.678 53.050 0.079 0.000 0.845 122 N CB 0.607 39.135 38.487 0.069 0.000 1.004 122 N HN -0.045 nan 8.380 nan 0.000 0.499 123 V N 0.671 120.653 119.914 0.113 0.000 2.555 123 V HA 0.330 4.407 4.120 -0.072 0.000 0.302 123 V C -0.850 175.310 176.094 0.110 0.000 1.038 123 V CA -0.795 61.579 62.300 0.122 0.000 0.887 123 V CB 1.722 33.642 31.823 0.162 0.000 0.991 123 V HN 0.114 nan 8.190 nan 0.000 0.434 124 D N 1.841 122.336 120.400 0.159 0.000 2.269 124 D HA 0.674 5.270 4.640 -0.072 0.000 0.244 124 D C -0.837 175.551 176.300 0.148 0.000 0.992 124 D CA -0.172 53.914 54.000 0.142 0.000 0.894 124 D CB 2.246 43.130 40.800 0.140 0.000 1.248 124 D HN 0.280 nan 8.370 nan 0.000 0.468 125 V N 1.988 121.932 119.914 0.050 0.000 2.487 125 V HA 0.469 4.546 4.120 -0.072 0.000 0.298 125 V C 0.031 176.138 176.094 0.022 0.000 1.028 125 V CA -0.610 61.711 62.300 0.035 0.000 0.860 125 V CB 1.432 33.247 31.823 -0.013 0.000 0.991 125 V HN 0.388 nan 8.190 nan 0.000 0.427 126 K N 3.700 124.131 120.400 0.053 0.000 2.372 126 K HA 0.840 5.117 4.320 -0.072 0.000 0.251 126 K C -1.645 175.042 176.600 0.144 0.000 1.055 126 K CA -0.922 55.365 56.287 0.000 0.000 0.879 126 K CB 2.862 35.254 32.500 -0.179 0.000 1.384 126 K HN 0.701 nan 8.250 nan 0.000 0.465 127 Y N -1.799 118.482 120.300 -0.032 0.000 2.702 127 Y HA 0.535 5.041 4.550 -0.073 0.000 0.336 127 Y C -1.753 174.159 175.900 0.019 0.000 1.203 127 Y CA -1.417 56.683 58.100 0.000 0.000 1.072 127 Y CB 1.057 39.499 38.460 -0.029 0.000 1.327 127 Y HN 0.658 nan 8.280 nan 0.000 0.456 128 R N 1.067 121.661 120.500 0.157 0.000 2.740 128 R HA 0.833 5.130 4.340 -0.072 0.000 0.273 128 R C -1.635 174.840 176.300 0.292 0.000 0.998 128 R CA -0.977 55.175 56.100 0.087 0.000 0.900 128 R CB 2.359 32.654 30.300 -0.008 0.000 1.223 128 R HN 1.065 nan 8.270 nan 0.000 0.466 129 V N -1.037 119.019 119.914 0.237 0.000 2.713 129 V HA 0.697 4.774 4.120 -0.072 0.000 0.307 129 V C -1.238 175.005 176.094 0.249 0.000 1.052 129 V CA -0.794 61.713 62.300 0.344 0.000 0.967 129 V CB 0.970 33.012 31.823 0.366 0.000 1.019 129 V HN 0.759 nan 8.190 nan 0.000 0.459 130 W N 1.668 123.030 121.300 0.102 0.000 2.632 130 W HA 0.795 5.409 4.660 -0.077 0.000 0.328 130 W C 0.191 176.736 176.519 0.043 0.000 1.044 130 W CA -0.250 57.132 57.345 0.061 0.000 1.225 130 W CB 1.893 31.386 29.460 0.056 0.000 1.396 130 W HN 0.958 nan 8.180 nan 0.000 0.499 131 K N 1.448 121.973 120.400 0.207 0.000 2.270 131 K HA 0.914 5.191 4.320 -0.072 0.000 0.255 131 K C -0.350 176.323 176.600 0.122 0.000 0.936 131 K CA -0.603 55.753 56.287 0.115 0.000 0.809 131 K CB 1.221 33.745 32.500 0.039 0.000 1.131 131 K HN 0.803 nan 8.250 nan 0.000 0.427 132 A N 1.796 124.671 122.820 0.091 0.000 2.371 132 A HA 0.487 4.764 4.320 -0.072 0.000 0.257 132 A C -0.087 177.528 177.584 0.051 0.000 1.089 132 A CA -0.330 51.754 52.037 0.079 0.000 0.794 132 A CB 0.022 19.056 19.000 0.057 0.000 1.029 132 A HN 0.801 nan 8.150 nan 0.000 0.488 133 E N 0.404 120.634 120.200 0.050 0.000 2.331 133 E HA 0.096 4.403 4.350 -0.072 0.000 0.272 133 E C 0.286 176.900 176.600 0.023 0.000 1.036 133 E CA -0.241 56.178 56.400 0.032 0.000 0.864 133 E CB 1.142 30.861 29.700 0.032 0.000 1.035 133 E HN 0.800 nan 8.360 nan 0.000 0.408 134 E N 2.511 122.720 120.200 0.015 0.000 2.110 134 E HA -0.138 4.169 4.350 -0.072 0.000 0.193 134 E C 0.439 177.046 176.600 0.012 0.000 0.988 134 E CA 1.426 57.833 56.400 0.011 0.000 0.804 134 E CB -0.098 29.606 29.700 0.006 0.000 0.745 134 E HN 0.434 nan 8.360 nan 0.000 0.458 135 K N 0.695 121.103 120.400 0.013 0.000 2.448 135 K HA 0.293 4.570 4.320 -0.072 0.000 0.278 135 K C 0.022 176.631 176.600 0.015 0.000 1.009 135 K CA 0.465 56.760 56.287 0.013 0.000 0.995 135 K CB -0.216 32.292 32.500 0.013 0.000 0.917 135 K HN 0.259 nan 8.250 nan 0.000 0.481 136 I N 1.968 122.545 120.570 0.013 0.000 2.545 136 I HA 0.350 4.477 4.170 -0.072 0.000 0.292 136 I C -0.620 175.504 176.117 0.012 0.000 1.040 136 I CA -0.946 60.362 61.300 0.013 0.000 1.068 136 I CB 2.403 40.410 38.000 0.012 0.000 1.251 136 I HN 0.737 nan 8.210 nan 0.000 0.424 137 D N 4.302 124.710 120.400 0.013 0.000 2.450 137 D HA 0.415 5.012 4.640 -0.072 0.000 0.238 137 D C -0.988 175.318 176.300 0.010 0.000 1.020 137 D CA -0.552 53.455 54.000 0.011 0.000 1.010 137 D CB 2.210 43.018 40.800 0.012 0.000 1.342 137 D HN 0.446 nan 8.370 nan 0.000 0.530 138 N N -0.222 118.483 118.700 0.009 0.000 2.430 138 N HA 0.494 5.191 4.740 -0.072 0.000 0.298 138 N C -0.437 175.078 175.510 0.008 0.000 1.130 138 N CA -0.481 52.574 53.050 0.008 0.000 0.894 138 N CB 2.074 40.566 38.487 0.007 0.000 1.209 138 N HN 0.360 nan 8.380 nan 0.000 0.503 139 A N 0.865 123.690 122.820 0.008 0.000 2.313 139 A HA 0.434 4.711 4.320 -0.072 0.000 0.261 139 A C -0.069 177.519 177.584 0.007 0.000 1.090 139 A CA -0.376 51.666 52.037 0.008 0.000 0.807 139 A CB 0.428 19.433 19.000 0.007 0.000 1.055 139 A HN 0.407 nan 8.150 nan 0.000 0.492 140 V N 1.544 121.461 119.914 0.006 0.000 2.384 140 V HA 0.262 4.338 4.120 -0.072 0.000 0.287 140 V C -0.148 175.949 176.094 0.005 0.000 1.020 140 V CA -0.564 61.739 62.300 0.006 0.000 0.850 140 V CB 1.334 33.160 31.823 0.006 0.000 0.987 140 V HN 0.579 nan 8.190 nan 0.000 0.436 141 V N 5.932 125.849 119.914 0.005 0.000 2.415 141 V HA 0.666 4.743 4.120 -0.072 0.000 0.267 141 V C 0.667 176.764 176.094 0.004 0.000 1.042 141 V CA 0.399 62.702 62.300 0.004 0.000 1.000 141 V CB -0.012 31.814 31.823 0.004 0.000 1.015 141 V HN 1.099 nan 8.190 nan 0.000 0.478 142 R N 0.000 120.502 120.500 0.004 0.000 2.786 142 R HA 0.000 4.297 4.340 -0.072 0.000 0.208 142 R CA 0.000 56.102 56.100 0.004 0.000 0.921 142 R CB 0.000 30.302 30.300 0.004 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535