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 1g2l_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYQAKRF DATA SEQUENCE KVRVGDRNTE QEEGGEAVHE VEVVIKHNRF TKETYDFDIA VLRLKTPITF DATA SEQUENCE RMNVAPACLP ERDWAESTLM TQKTGIVSGF GRTHEKGRQS TRLKMLEVPY DATA SEQUENCE VDRNScKLSS SFIITQNMFc AGYDTKQEDA cQGDSGGPHV TRFKDTYFVT DATA SEQUENCE GIVSWGEGcA RKGKYGIYTK VTAFLKWIDR SMKTR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.077 176.117 -0.066 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 17 V N 5.603 125.477 119.914 -0.065 0.000 2.406 17 V HA 0.786 4.901 4.120 -0.009 0.000 0.272 17 V C 1.020 177.063 176.094 -0.085 0.000 1.043 17 V CA 1.037 63.261 62.300 -0.126 0.000 0.915 17 V CB 0.644 32.411 31.823 -0.093 0.000 0.988 17 V HN 1.167 nan 8.190 nan 0.000 0.466 18 G N 4.099 112.830 108.800 -0.116 0.000 2.512 18 G HA2 0.329 4.284 3.960 -0.009 0.000 0.240 18 G HA3 0.329 4.284 3.960 -0.009 0.000 0.240 18 G C 0.559 175.431 174.900 -0.047 0.000 1.246 18 G CA -0.318 44.740 45.100 -0.071 0.000 0.919 18 G HN 2.334 nan 8.290 nan 0.000 0.577 19 G N -2.075 106.711 108.800 -0.024 0.000 2.645 19 G HA2 0.316 4.270 3.960 -0.009 0.000 0.246 19 G HA3 0.316 4.270 3.960 -0.009 0.000 0.246 19 G C -0.249 174.636 174.900 -0.026 0.000 1.322 19 G CA 1.122 46.215 45.100 -0.011 0.000 0.898 19 G HN 1.691 nan 8.290 nan 0.000 0.573 20 Q N -0.406 119.376 119.800 -0.029 0.000 2.544 20 Q HA 0.513 4.847 4.340 -0.009 0.000 0.291 20 Q C -0.217 175.748 176.000 -0.058 0.000 1.068 20 Q CA -0.808 54.972 55.803 -0.037 0.000 0.785 20 Q CB 1.719 30.441 28.738 -0.026 0.000 1.481 20 Q HN 0.825 nan 8.270 nan 0.000 0.430 21 E N 0.361 120.525 120.200 -0.061 0.000 2.338 21 E HA 0.136 4.480 4.350 -0.009 0.000 0.272 21 E C -0.777 175.766 176.600 -0.095 0.000 1.029 21 E CA -0.257 56.093 56.400 -0.083 0.000 0.872 21 E CB 0.696 30.357 29.700 -0.064 0.000 1.015 21 E HN 0.478 nan 8.360 nan 0.000 0.417 22 c N 6.320 124.839 118.600 -0.135 0.000 2.624 22 c HA 0.158 4.723 4.570 -0.009 0.000 0.397 22 c C 0.526 174.541 174.090 -0.125 0.000 1.331 22 c CA -0.669 55.572 56.329 -0.147 0.000 1.716 22 c CB -0.773 41.614 42.510 -0.204 0.000 2.452 22 c HN 0.589 nan 8.230 nan 0.000 0.586 23 K N 1.842 122.178 120.400 -0.105 0.000 2.118 23 K HA 0.157 4.471 4.320 -0.009 0.000 0.240 23 K C 0.057 176.596 176.600 -0.102 0.000 1.035 23 K CA -0.420 55.816 56.287 -0.085 0.000 0.899 23 K CB 0.305 32.767 32.500 -0.063 0.000 1.085 23 K HN 0.611 nan 8.250 nan 0.000 0.498 24 D N -0.006 120.346 120.400 -0.079 0.000 2.581 24 D HA 0.079 4.713 4.640 -0.009 0.000 0.238 24 D C 0.997 177.233 176.300 -0.107 0.000 1.145 24 D CA 1.993 55.944 54.000 -0.082 0.000 0.866 24 D CB -0.070 40.697 40.800 -0.055 0.000 1.151 24 D HN 0.648 nan 8.370 nan 0.000 0.500 25 G N 3.439 112.153 108.800 -0.143 0.000 2.184 25 G HA2 -0.366 3.589 3.960 -0.009 0.000 0.264 25 G HA3 -0.366 3.589 3.960 -0.009 0.000 0.264 25 G C 1.023 175.755 174.900 -0.280 0.000 0.975 25 G CA 0.588 45.575 45.100 -0.189 0.000 0.642 25 G HN 0.610 nan 8.290 nan 0.000 0.536 26 E N -0.991 119.045 120.200 -0.273 0.000 2.216 26 E HA 0.071 4.416 4.350 -0.009 0.000 0.192 26 E C 0.813 177.083 176.600 -0.551 0.000 0.988 26 E CA 1.128 57.335 56.400 -0.322 0.000 0.834 26 E CB 0.073 29.652 29.700 -0.201 0.000 0.772 26 E HN 0.555 nan 8.360 nan 0.000 0.479 27 c N 1.552 119.778 118.600 -0.623 0.000 3.290 27 c HA 0.214 4.779 4.570 -0.009 0.000 0.206 27 c C -1.482 172.027 174.090 -0.969 0.000 1.639 27 c CA -1.092 54.706 56.329 -0.885 0.000 1.408 27 c CB 0.189 42.432 42.510 -0.445 0.000 2.197 27 c HN 0.283 nan 8.230 nan 0.000 0.508 28 P HA -0.082 nan 4.420 nan 0.000 0.226 28 P C 0.778 177.822 177.300 -0.426 0.000 1.153 28 P CA 1.224 63.934 63.100 -0.650 0.000 0.777 28 P CB 0.019 31.413 31.700 -0.511 0.000 0.794 29 W N -0.351 120.910 121.300 -0.065 0.000 3.256 29 W HA 0.392 5.046 4.660 -0.010 0.000 0.269 29 W C 0.653 177.180 176.519 0.013 0.000 1.310 29 W CA -0.668 56.657 57.345 -0.033 0.000 1.673 29 W CB -1.505 27.928 29.460 -0.044 0.000 1.115 29 W HN -0.111 nan 8.180 nan 0.000 0.686 30 Q N 2.543 122.350 119.800 0.012 0.000 2.313 30 Q HA 0.480 4.814 4.340 -0.009 0.000 0.266 30 Q C -0.377 175.697 176.000 0.125 0.000 0.989 30 Q CA 0.238 56.103 55.803 0.104 0.000 0.890 30 Q CB 1.002 29.752 28.738 0.021 0.000 1.200 30 Q HN 0.240 nan 8.270 nan 0.000 0.396 31 A N 3.881 126.788 122.820 0.145 0.000 2.384 31 A HA 0.783 5.097 4.320 -0.009 0.000 0.312 31 A C -1.796 175.839 177.584 0.085 0.000 1.113 31 A CA -0.761 51.343 52.037 0.111 0.000 0.779 31 A CB 1.363 20.424 19.000 0.102 0.000 1.307 31 A HN 0.699 nan 8.150 nan 0.000 0.436 32 L N 1.460 122.689 121.223 0.009 0.000 2.376 32 L HA 0.561 4.895 4.340 -0.009 0.000 0.275 32 L C -1.223 175.544 176.870 -0.171 0.000 0.987 32 L CA -0.258 54.514 54.840 -0.113 0.000 0.828 32 L CB 1.435 43.328 42.059 -0.276 0.000 1.249 32 L HN 0.634 nan 8.230 nan 0.000 0.409 33 L N 6.423 127.443 121.223 -0.339 0.000 2.319 33 L HA 0.466 4.800 4.340 -0.009 0.000 0.280 33 L C -0.102 176.451 176.870 -0.528 0.000 1.099 33 L CA -0.417 54.152 54.840 -0.452 0.000 0.828 33 L CB 0.832 42.341 42.059 -0.917 0.000 1.150 33 L HN 0.638 nan 8.230 nan 0.000 0.442 34 I N 0.366 120.902 120.570 -0.057 0.000 2.509 34 I HA 0.473 4.637 4.170 -0.009 0.000 0.293 34 I C -0.225 176.137 176.117 0.408 0.000 1.020 34 I CA -0.950 60.422 61.300 0.119 0.000 1.088 34 I CB 1.770 39.797 38.000 0.046 0.000 1.267 34 I HN 0.534 nan 8.210 nan 0.000 0.430 35 N N 3.650 122.632 118.700 0.469 0.000 2.328 35 N HA 0.109 4.843 4.740 -0.009 0.000 0.277 35 N C 0.479 176.096 175.510 0.179 0.000 1.286 35 N CA -0.232 53.017 53.050 0.330 0.000 0.949 35 N CB 0.214 38.800 38.487 0.165 0.000 1.136 35 N HN 0.662 nan 8.380 nan 0.000 0.550 36 E N -0.533 119.734 120.200 0.112 0.000 2.118 36 E HA -0.184 4.160 4.350 -0.009 0.000 0.195 36 E C 0.728 177.361 176.600 0.055 0.000 0.992 36 E CA 1.553 57.994 56.400 0.068 0.000 0.804 36 E CB -0.309 29.416 29.700 0.042 0.000 0.741 36 E HN 0.705 nan 8.360 nan 0.000 0.458 37 E N 0.520 120.755 120.200 0.058 0.000 2.463 37 E HA 0.044 4.389 4.350 -0.009 0.000 0.191 37 E C -0.266 176.362 176.600 0.047 0.000 1.083 37 E CA -0.107 56.319 56.400 0.044 0.000 0.872 37 E CB -0.113 29.611 29.700 0.040 0.000 0.966 37 E HN 0.187 nan 8.360 nan 0.000 0.491 38 N N 1.734 120.472 118.700 0.062 0.000 2.747 38 N HA -0.174 4.560 4.740 -0.009 0.000 0.249 38 N C -0.936 174.596 175.510 0.037 0.000 1.107 38 N CA 1.052 54.131 53.050 0.048 0.000 0.707 38 N CB -1.060 37.439 38.487 0.020 0.000 1.054 38 N HN 0.438 nan 8.380 nan 0.000 0.555 39 E N -0.077 120.167 120.200 0.073 0.000 2.179 39 E HA 0.496 4.840 4.350 -0.009 0.000 0.275 39 E C 0.781 177.434 176.600 0.089 0.000 0.945 39 E CA -0.661 55.774 56.400 0.059 0.000 0.792 39 E CB 1.207 30.952 29.700 0.076 0.000 1.125 39 E HN 0.266 nan 8.360 nan 0.000 0.397 40 G N 1.532 110.317 108.800 -0.025 0.000 2.406 40 G HA2 0.248 4.202 3.960 -0.009 0.000 0.251 40 G HA3 0.248 4.202 3.960 -0.009 0.000 0.251 40 G C -0.024 174.889 174.900 0.021 0.000 1.271 40 G CA -0.169 44.863 45.100 -0.114 0.000 0.859 40 G HN 0.604 nan 8.290 nan 0.000 0.540 41 F N -1.033 118.902 119.950 -0.026 0.000 2.831 41 F HA 0.566 5.088 4.527 -0.008 0.000 0.334 41 F C 0.262 176.059 175.800 -0.005 0.000 1.071 41 F CA -1.353 56.643 58.000 -0.006 0.000 1.172 41 F CB 0.107 39.100 39.000 -0.012 0.000 1.054 41 F HN 0.501 nan 8.300 nan 0.000 0.572 42 c N 0.519 118.827 118.600 -0.487 0.000 3.311 42 c HA 0.782 5.347 4.570 -0.009 0.000 0.325 42 c C 0.653 174.586 174.090 -0.262 0.000 1.352 42 c CA -0.533 55.626 56.329 -0.284 0.000 1.308 42 c CB 1.195 43.520 42.510 -0.309 0.000 1.619 42 c HN 0.693 nan 8.230 nan 0.000 0.469 43 G N -0.067 108.677 108.800 -0.094 0.000 2.613 43 G HA2 0.819 4.774 3.960 -0.009 0.000 0.303 43 G HA3 0.819 4.774 3.960 -0.009 0.000 0.303 43 G C -0.334 174.553 174.900 -0.021 0.000 1.312 43 G CA 0.149 45.242 45.100 -0.011 0.000 1.036 43 G HN 1.401 nan 8.290 nan 0.000 0.513 44 G N -2.215 106.617 108.800 0.052 0.000 2.623 44 G HA2 0.544 4.499 3.960 -0.009 0.000 0.290 44 G HA3 0.544 4.499 3.960 -0.009 0.000 0.290 44 G C -1.363 173.620 174.900 0.139 0.000 1.437 44 G CA -0.380 44.766 45.100 0.077 0.000 0.798 44 G HN 0.665 nan 8.290 nan 0.000 0.488 45 T N 1.025 115.675 114.554 0.161 0.000 2.824 45 T HA 0.488 4.833 4.350 -0.009 0.000 0.282 45 T C 0.225 175.043 174.700 0.197 0.000 0.993 45 T CA -0.232 61.991 62.100 0.203 0.000 0.967 45 T CB 1.267 70.250 68.868 0.191 0.000 0.960 45 T HN 0.431 nan 8.240 nan 0.000 0.441 46 I N 3.782 124.483 120.570 0.218 0.000 2.533 46 I HA 0.132 4.297 4.170 -0.009 0.000 0.284 46 I C 0.930 177.157 176.117 0.183 0.000 1.109 46 I CA 0.018 61.438 61.300 0.199 0.000 1.412 46 I CB 0.726 38.844 38.000 0.197 0.000 1.396 46 I HN 0.595 nan 8.210 nan 0.000 0.543 47 L N 4.952 126.294 121.223 0.199 0.000 2.537 47 L HA 0.187 4.521 4.340 -0.009 0.000 0.224 47 L C 0.660 177.648 176.870 0.196 0.000 1.065 47 L CA 0.223 55.169 54.840 0.177 0.000 0.860 47 L CB 0.122 42.300 42.059 0.198 0.000 1.086 47 L HN 0.812 nan 8.230 nan 0.000 0.482 48 S N -2.065 113.805 115.700 0.283 0.000 2.683 48 S HA 0.086 4.551 4.470 -0.009 0.000 0.269 48 S C 0.377 175.226 174.600 0.415 0.000 1.165 48 S CA -0.355 58.065 58.200 0.366 0.000 0.840 48 S CB 1.100 64.524 63.200 0.374 0.000 1.169 48 S HN 0.247 nan 8.310 nan 0.000 0.490 49 E N 0.101 120.505 120.200 0.340 0.000 2.204 49 E HA -0.101 4.244 4.350 -0.009 0.000 0.195 49 E C 0.580 176.949 176.600 -0.384 0.000 0.990 49 E CA 1.327 57.618 56.400 -0.181 0.000 0.821 49 E CB -0.459 28.947 29.700 -0.490 0.000 0.750 49 E HN 0.571 nan 8.360 nan 0.000 0.477 50 F N -0.695 119.233 119.950 -0.036 0.000 2.720 50 F HA 0.291 4.812 4.527 -0.009 0.000 0.301 50 F C 0.028 175.560 175.800 -0.446 0.000 1.103 50 F CA -0.207 57.633 58.000 -0.267 0.000 1.291 50 F CB 0.570 39.343 39.000 -0.379 0.000 1.086 50 F HN -0.138 nan 8.300 nan 0.000 0.592 51 Y N 0.456 120.879 120.300 0.204 0.000 2.429 51 Y HA 0.577 5.122 4.550 -0.010 0.000 0.342 51 Y C -0.107 175.874 175.900 0.136 0.000 1.004 51 Y CA -1.386 56.810 58.100 0.159 0.000 1.075 51 Y CB 1.526 40.074 38.460 0.146 0.000 1.214 51 Y HN -0.361 nan 8.280 nan 0.000 0.455 52 I N 3.962 124.704 120.570 0.286 0.000 2.509 52 I HA 0.300 4.464 4.170 -0.009 0.000 0.293 52 I C -1.009 175.246 176.117 0.230 0.000 1.020 52 I CA -0.929 60.502 61.300 0.218 0.000 1.088 52 I CB 1.784 39.883 38.000 0.166 0.000 1.267 52 I HN 0.425 nan 8.210 nan 0.000 0.430 53 L N 5.188 126.531 121.223 0.200 0.000 2.309 53 L HA 0.756 5.090 4.340 -0.009 0.000 0.282 53 L C -0.076 176.877 176.870 0.139 0.000 1.036 53 L CA 0.663 55.616 54.840 0.189 0.000 0.806 53 L CB 1.626 43.799 42.059 0.190 0.000 1.220 53 L HN 0.808 nan 8.230 nan 0.000 0.429 54 T N 2.837 117.455 114.554 0.106 0.000 2.645 54 T HA 0.795 5.139 4.350 -0.009 0.000 0.300 54 T C -1.496 173.186 174.700 -0.030 0.000 1.210 54 T CA -0.055 62.063 62.100 0.030 0.000 1.034 54 T CB 1.094 69.956 68.868 -0.011 0.000 1.537 54 T HN 0.876 nan 8.240 nan 0.000 0.492 55 A N 0.682 123.424 122.820 -0.130 0.000 2.309 55 A HA 0.736 5.050 4.320 -0.009 0.000 0.298 55 A C 1.468 178.859 177.584 -0.321 0.000 1.165 55 A CA 0.260 52.163 52.037 -0.222 0.000 0.821 55 A CB 0.408 19.215 19.000 -0.323 0.000 1.102 55 A HN 1.205 nan 8.150 nan 0.000 0.500 56 A N 1.584 124.183 122.820 -0.369 0.000 1.917 56 A HA -0.218 4.097 4.320 -0.009 0.000 0.219 56 A C 1.875 179.160 177.584 -0.499 0.000 1.182 56 A CA 2.017 53.782 52.037 -0.454 0.000 0.633 56 A CB -1.160 17.442 19.000 -0.664 0.000 0.819 56 A HN 1.136 nan 8.150 nan 0.000 0.448 57 H N -1.571 117.111 119.070 -0.647 0.000 2.489 57 H HA -0.127 4.423 4.556 -0.009 0.000 0.293 57 H C 1.921 177.317 175.328 0.113 0.000 1.066 57 H CA 1.515 57.456 56.048 -0.178 0.000 1.305 57 H CB -0.857 28.950 29.762 0.076 0.000 1.386 57 H HN 0.423 nan 8.280 nan 0.000 0.551 58 c N 1.295 119.649 118.600 -0.411 0.000 2.419 58 c HA -0.011 4.554 4.570 -0.009 0.000 0.283 58 c C 2.946 177.015 174.090 -0.036 0.000 1.373 58 c CA 0.296 56.529 56.329 -0.159 0.000 1.781 58 c CB -1.091 41.274 42.510 -0.242 0.000 1.886 58 c HN 0.528 nan 8.230 nan 0.000 0.520 59 L N -1.077 120.082 121.223 -0.107 0.000 2.456 59 L HA -0.119 4.215 4.340 -0.009 0.000 0.224 59 L C 1.696 178.448 176.870 -0.198 0.000 1.148 59 L CA 1.281 56.020 54.840 -0.169 0.000 0.825 59 L CB -0.514 41.446 42.059 -0.165 0.000 0.937 59 L HN 0.424 nan 8.230 nan 0.000 0.450 60 Y N -1.120 119.172 120.300 -0.013 0.000 2.478 60 Y HA -0.010 4.536 4.550 -0.006 0.000 0.261 60 Y C 2.210 178.067 175.900 -0.072 0.000 1.127 60 Y CA -0.018 58.084 58.100 0.004 0.000 1.288 60 Y CB 0.145 38.646 38.460 0.069 0.000 1.084 60 Y HN 0.084 nan 8.280 nan 0.000 0.530 61 Q N 0.555 120.334 119.800 -0.034 0.000 2.515 61 Q HA 0.252 4.587 4.340 -0.009 0.000 0.212 61 Q C -0.057 175.595 176.000 -0.580 0.000 0.970 61 Q CA 0.468 56.113 55.803 -0.264 0.000 0.941 61 Q CB 0.330 28.910 28.738 -0.263 0.000 0.998 61 Q HN 0.312 nan 8.270 nan 0.000 0.518 62 A N -1.171 121.380 122.820 -0.449 0.000 2.582 62 A HA 0.399 4.713 4.320 -0.009 0.000 0.297 62 A C -0.248 177.309 177.584 -0.045 0.000 1.059 62 A CA -0.754 51.086 52.037 -0.328 0.000 0.705 62 A CB 1.011 19.673 19.000 -0.563 0.000 1.279 62 A HN 0.041 nan 8.150 nan 0.000 0.404 63 K N 0.428 120.829 120.400 0.003 0.000 1.991 63 K HA -0.027 4.287 4.320 -0.009 0.000 0.207 63 K C 0.620 177.281 176.600 0.102 0.000 1.045 63 K CA 1.498 57.810 56.287 0.042 0.000 0.937 63 K CB -0.048 32.463 32.500 0.019 0.000 0.720 63 K HN 0.747 nan 8.250 nan 0.000 0.438 64 R N 0.515 121.078 120.500 0.105 0.000 2.670 64 R HA 0.501 4.836 4.340 -0.009 0.000 0.289 64 R C -0.902 175.516 176.300 0.197 0.000 0.965 64 R CA -0.835 55.304 56.100 0.066 0.000 0.899 64 R CB 1.159 31.455 30.300 -0.006 0.000 1.173 64 R HN 0.011 nan 8.270 nan 0.000 0.456 65 F N -1.286 118.717 119.950 0.088 0.000 2.686 65 F HA 0.647 5.169 4.527 -0.010 0.000 0.311 65 F C -1.381 174.487 175.800 0.114 0.000 1.128 65 F CA -1.277 56.820 58.000 0.162 0.000 0.946 65 F CB 1.716 40.927 39.000 0.352 0.000 1.336 65 F HN 0.391 nan 8.300 nan 0.000 0.457 66 K N 0.808 121.356 120.400 0.247 0.000 2.346 66 K HA 0.838 5.152 4.320 -0.009 0.000 0.238 66 K C -1.739 174.991 176.600 0.216 0.000 1.039 66 K CA -1.354 55.006 56.287 0.122 0.000 0.861 66 K CB 2.791 35.328 32.500 0.062 0.000 1.278 66 K HN 0.495 nan 8.250 nan 0.000 0.460 67 V N 1.463 121.470 119.914 0.155 0.000 2.448 67 V HA 0.412 4.527 4.120 -0.009 0.000 0.295 67 V C -0.586 175.579 176.094 0.118 0.000 1.025 67 V CA -0.799 61.586 62.300 0.141 0.000 0.859 67 V CB 1.425 33.340 31.823 0.152 0.000 0.988 67 V HN 0.599 nan 8.190 nan 0.000 0.431 68 R N 3.421 123.958 120.500 0.060 0.000 2.387 68 R HA 0.785 5.119 4.340 -0.009 0.000 0.314 68 R C -0.826 175.512 176.300 0.063 0.000 0.958 68 R CA -0.402 55.726 56.100 0.048 0.000 0.846 68 R CB 1.789 32.072 30.300 -0.028 0.000 1.147 68 R HN 0.709 nan 8.270 nan 0.000 0.447 69 V N 1.227 121.203 119.914 0.103 0.000 3.046 69 V HA 0.829 4.944 4.120 -0.009 0.000 0.316 69 V C 0.718 176.859 176.094 0.078 0.000 1.104 69 V CA 0.078 62.436 62.300 0.097 0.000 1.006 69 V CB 1.506 33.398 31.823 0.114 0.000 1.058 69 V HN 0.934 nan 8.190 nan 0.000 0.440 70 G N 0.990 109.829 108.800 0.065 0.000 2.184 70 G HA2 -0.234 3.720 3.960 -0.009 0.000 0.264 70 G HA3 -0.234 3.720 3.960 -0.009 0.000 0.264 70 G C 0.030 174.962 174.900 0.053 0.000 0.975 70 G CA 0.572 45.698 45.100 0.043 0.000 0.642 70 G HN 1.173 nan 8.290 nan 0.000 0.536 71 D N -0.459 119.995 120.400 0.090 0.000 2.302 71 D HA 0.604 5.239 4.640 -0.009 0.000 0.248 71 D C 1.452 177.920 176.300 0.280 0.000 1.094 71 D CA -0.456 53.621 54.000 0.129 0.000 0.897 71 D CB 0.594 41.421 40.800 0.045 0.000 1.200 71 D HN 0.336 nan 8.370 nan 0.000 0.429 72 R N 1.615 122.250 120.500 0.225 0.000 2.507 72 R HA 0.163 4.498 4.340 -0.009 0.000 0.230 72 R C 0.095 176.532 176.300 0.229 0.000 0.897 72 R CA -0.270 55.931 56.100 0.169 0.000 1.006 72 R CB 0.596 30.910 30.300 0.025 0.000 1.341 72 R HN 0.253 nan 8.270 nan 0.000 0.604 73 N N 0.750 119.581 118.700 0.217 0.000 2.609 73 N HA 0.078 4.812 4.740 -0.009 0.000 0.268 73 N C -0.134 175.452 175.510 0.127 0.000 1.106 73 N CA 0.056 53.211 53.050 0.175 0.000 0.823 73 N CB 1.593 40.130 38.487 0.084 0.000 1.263 73 N HN -0.160 nan 8.380 nan 0.000 0.533 74 T N 1.042 115.675 114.554 0.132 0.000 2.869 74 T HA -0.196 4.149 4.350 -0.009 0.000 0.270 74 T C 1.820 176.527 174.700 0.011 0.000 1.082 74 T CA 2.295 64.393 62.100 -0.003 0.000 1.123 74 T CB 0.090 68.919 68.868 -0.065 0.000 0.856 74 T HN 0.728 nan 8.240 nan 0.000 0.499 75 E N 1.027 121.250 120.200 0.038 0.000 1.999 75 E HA 0.093 4.438 4.350 -0.009 0.000 0.194 75 E C 1.543 178.153 176.600 0.017 0.000 0.995 75 E CA 1.349 57.765 56.400 0.027 0.000 0.825 75 E CB -1.090 28.630 29.700 0.034 0.000 0.777 75 E HN 0.708 nan 8.360 nan 0.000 0.459 76 Q N 0.843 120.655 119.800 0.021 0.000 2.360 76 Q HA 0.508 4.843 4.340 -0.009 0.000 0.254 76 Q C -0.185 175.822 176.000 0.012 0.000 0.975 76 Q CA 0.124 55.935 55.803 0.013 0.000 0.912 76 Q CB 0.161 28.907 28.738 0.013 0.000 1.212 76 Q HN 0.631 nan 8.270 nan 0.000 0.452 77 E N 1.406 121.609 120.200 0.005 0.000 2.351 77 E HA 0.027 4.371 4.350 -0.009 0.000 0.266 77 E C -0.319 176.282 176.600 0.002 0.000 1.031 77 E CA 0.214 56.615 56.400 0.001 0.000 0.911 77 E CB 0.531 30.228 29.700 -0.005 0.000 0.986 77 E HN 0.761 nan 8.360 nan 0.000 0.446 78 E N 3.195 123.398 120.200 0.004 0.000 2.499 78 E HA 0.146 4.490 4.350 -0.009 0.000 0.199 78 E C 0.922 177.522 176.600 -0.000 0.000 1.016 78 E CA 0.268 56.669 56.400 0.003 0.000 0.933 78 E CB 0.715 30.419 29.700 0.006 0.000 1.050 78 E HN 0.973 nan 8.360 nan 0.000 0.462 79 G N 0.885 109.683 108.800 -0.003 0.000 2.267 79 G HA2 -0.368 3.586 3.960 -0.009 0.000 0.257 79 G HA3 -0.368 3.586 3.960 -0.009 0.000 0.257 79 G C 1.107 176.005 174.900 -0.003 0.000 0.998 79 G CA 0.195 45.291 45.100 -0.006 0.000 0.620 79 G HN 0.496 nan 8.290 nan 0.000 0.529 80 G N 0.348 109.149 108.800 0.001 0.000 2.511 80 G HA2 0.312 4.267 3.960 -0.009 0.000 0.217 80 G HA3 0.312 4.267 3.960 -0.009 0.000 0.217 80 G C 0.661 175.568 174.900 0.012 0.000 1.133 80 G CA 0.993 46.096 45.100 0.006 0.000 0.792 80 G HN 0.646 nan 8.290 nan 0.000 0.539 81 E N -0.270 119.936 120.200 0.010 0.000 2.410 81 E HA 0.485 4.830 4.350 -0.009 0.000 0.255 81 E C -0.217 176.386 176.600 0.006 0.000 1.194 81 E CA 0.208 56.615 56.400 0.013 0.000 0.955 81 E CB 0.845 30.545 29.700 0.000 0.000 0.988 81 E HN 0.220 nan 8.360 nan 0.000 0.461 82 A N 0.897 123.725 122.820 0.014 0.000 2.532 82 A HA 0.429 4.744 4.320 -0.009 0.000 0.296 82 A C -1.255 176.316 177.584 -0.021 0.000 1.058 82 A CA -0.683 51.341 52.037 -0.021 0.000 0.729 82 A CB 1.228 20.251 19.000 0.039 0.000 1.285 82 A HN 0.261 nan 8.150 nan 0.000 0.396 83 V N 3.782 123.612 119.914 -0.140 0.000 2.483 83 V HA 0.540 4.655 4.120 -0.009 0.000 0.295 83 V C -0.413 175.509 176.094 -0.286 0.000 1.035 83 V CA -0.437 61.801 62.300 -0.103 0.000 0.896 83 V CB 1.543 33.323 31.823 -0.072 0.000 0.986 83 V HN 0.888 nan 8.190 nan 0.000 0.447 84 H N 2.679 121.742 119.070 -0.013 0.000 2.589 84 H HA 0.438 4.988 4.556 -0.009 0.000 0.351 84 H C -0.619 174.698 175.328 -0.019 0.000 1.074 84 H CA -0.593 55.443 56.048 -0.019 0.000 1.203 84 H CB 2.247 31.996 29.762 -0.021 0.000 1.558 84 H HN 0.682 nan 8.280 nan 0.000 0.522 85 E N 1.542 121.776 120.200 0.057 0.000 2.373 85 E HA 0.239 4.583 4.350 -0.009 0.000 0.263 85 E C -0.298 176.302 176.600 -0.001 0.000 1.073 85 E CA -0.668 55.731 56.400 -0.002 0.000 0.894 85 E CB 1.656 31.340 29.700 -0.027 0.000 1.008 85 E HN 0.157 nan 8.360 nan 0.000 0.420 86 V N 2.383 122.246 119.914 -0.085 0.000 2.407 86 V HA 0.015 4.130 4.120 -0.009 0.000 0.278 86 V C 1.077 177.123 176.094 -0.080 0.000 1.037 86 V CA 0.098 62.344 62.300 -0.089 0.000 0.900 86 V CB 1.241 32.935 31.823 -0.216 0.000 0.983 86 V HN 0.815 nan 8.190 nan 0.000 0.459 87 E N 3.748 123.922 120.200 -0.044 0.000 2.127 87 E HA 0.103 4.447 4.350 -0.009 0.000 0.191 87 E C -0.152 176.424 176.600 -0.040 0.000 0.964 87 E CA 0.633 57.007 56.400 -0.045 0.000 0.832 87 E CB 0.816 30.489 29.700 -0.044 0.000 0.790 87 E HN 0.530 nan 8.360 nan 0.000 0.465 88 V N 1.647 121.546 119.914 -0.024 0.000 2.686 88 V HA 0.320 4.434 4.120 -0.009 0.000 0.306 88 V C -0.680 175.444 176.094 0.049 0.000 1.065 88 V CA -0.925 61.379 62.300 0.006 0.000 0.894 88 V CB 1.937 33.769 31.823 0.014 0.000 1.004 88 V HN -0.066 nan 8.190 nan 0.000 0.424 89 V N 5.739 125.690 119.914 0.062 0.000 2.370 89 V HA 0.517 4.632 4.120 -0.009 0.000 0.283 89 V C -0.258 175.906 176.094 0.118 0.000 1.023 89 V CA -0.295 62.076 62.300 0.118 0.000 0.857 89 V CB 1.595 33.497 31.823 0.132 0.000 0.985 89 V HN 0.715 nan 8.190 nan 0.000 0.443 90 I N 5.224 125.886 120.570 0.154 0.000 2.428 90 I HA 0.431 4.595 4.170 -0.009 0.000 0.279 90 I C 0.010 176.308 176.117 0.302 0.000 1.040 90 I CA -0.358 61.035 61.300 0.155 0.000 1.171 90 I CB 1.023 39.050 38.000 0.046 0.000 1.312 90 I HN 0.515 nan 8.210 nan 0.000 0.470 91 K N 5.241 125.804 120.400 0.271 0.000 2.185 91 K HA 0.253 4.568 4.320 -0.009 0.000 0.269 91 K C -0.001 176.825 176.600 0.377 0.000 0.987 91 K CA -0.648 55.811 56.287 0.287 0.000 0.865 91 K CB 0.914 33.514 32.500 0.167 0.000 1.090 91 K HN 0.464 nan 8.250 nan 0.000 0.450 92 H N 4.360 123.560 119.070 0.216 0.000 3.091 92 H HA -0.015 4.535 4.556 -0.010 0.000 0.289 92 H C 0.306 175.706 175.328 0.119 0.000 0.995 92 H CA 0.670 56.771 56.048 0.088 0.000 1.461 92 H CB 0.668 30.170 29.762 -0.434 0.000 1.510 92 H HN 0.692 nan 8.280 nan 0.000 0.546 93 N N 4.341 123.147 118.700 0.177 0.000 2.430 93 N HA -0.123 4.612 4.740 -0.009 0.000 0.186 93 N C 1.181 176.771 175.510 0.135 0.000 1.032 93 N CA 0.660 53.798 53.050 0.147 0.000 0.893 93 N CB 0.231 38.757 38.487 0.065 0.000 0.957 93 N HN 0.530 nan 8.380 nan 0.000 0.442 94 R N -0.075 120.553 120.500 0.214 0.000 2.317 94 R HA 0.121 4.455 4.340 -0.009 0.000 0.208 94 R C 0.247 176.506 176.300 -0.068 0.000 0.914 94 R CA -0.496 55.493 56.100 -0.185 0.000 1.060 94 R CB -0.801 28.887 30.300 -1.019 0.000 1.015 94 R HN 0.153 nan 8.270 nan 0.000 0.498 95 F N 1.648 121.611 119.950 0.020 0.000 2.563 95 F HA 0.138 4.664 4.527 -0.002 0.000 0.363 95 F C 0.157 175.953 175.800 -0.007 0.000 1.123 95 F CA 0.466 58.495 58.000 0.049 0.000 1.307 95 F CB 0.765 39.797 39.000 0.053 0.000 1.115 95 F HN -0.201 nan 8.300 nan 0.000 0.592 96 T N 5.683 119.449 114.554 -1.312 0.000 3.105 96 T HA 0.233 4.578 4.350 -0.009 0.000 0.321 96 T C 0.359 174.217 174.700 -1.402 0.000 1.135 96 T CA -0.777 60.662 62.100 -1.102 0.000 1.053 96 T CB 1.269 69.858 68.868 -0.465 0.000 1.133 96 T HN 0.795 nan 8.240 nan 0.000 0.463 97 K N 1.880 121.565 120.400 -1.193 0.000 2.442 97 K HA -0.039 4.276 4.320 -0.009 0.000 0.198 97 K C 1.797 178.068 176.600 -0.548 0.000 1.042 97 K CA 0.742 56.384 56.287 -1.074 0.000 0.958 97 K CB 0.191 32.308 32.500 -0.639 0.000 0.766 97 K HN 0.697 nan 8.250 nan 0.000 0.474 98 E N 0.597 120.549 120.200 -0.413 0.000 2.110 98 E HA -0.176 4.169 4.350 -0.009 0.000 0.193 98 E C 1.420 177.916 176.600 -0.174 0.000 0.988 98 E CA 1.774 58.041 56.400 -0.223 0.000 0.804 98 E CB 0.267 29.865 29.700 -0.169 0.000 0.745 98 E HN 0.367 nan 8.360 nan 0.000 0.458 99 T N -4.540 109.890 114.554 -0.206 0.000 2.958 99 T HA 0.038 4.382 4.350 -0.009 0.000 0.256 99 T C 0.302 174.955 174.700 -0.078 0.000 0.983 99 T CA 0.062 62.091 62.100 -0.118 0.000 0.924 99 T CB -0.044 68.799 68.868 -0.043 0.000 1.136 99 T HN 0.263 nan 8.240 nan 0.000 0.506 100 Y N 1.205 121.330 120.300 -0.292 0.000 4.490 100 Y HA -0.153 4.391 4.550 -0.009 0.000 0.233 100 Y C 0.382 176.362 175.900 0.133 0.000 1.101 100 Y CA 0.394 58.440 58.100 -0.089 0.000 2.010 100 Y CB -2.129 36.132 38.460 -0.331 0.000 1.622 100 Y HN 0.409 nan 8.280 nan 0.000 0.675 101 D N -0.554 119.921 120.400 0.124 0.000 2.344 101 D HA 0.265 4.900 4.640 -0.009 0.000 0.244 101 D C 0.528 176.987 176.300 0.266 0.000 1.134 101 D CA 0.273 54.340 54.000 0.110 0.000 0.930 101 D CB 0.162 40.984 40.800 0.037 0.000 1.175 101 D HN 0.045 nan 8.370 nan 0.000 0.437 102 F N -0.352 119.659 119.950 0.101 0.000 3.074 102 F HA -0.232 4.289 4.527 -0.011 0.000 0.287 102 F C 0.464 176.190 175.800 -0.122 0.000 0.932 102 F CA 0.329 58.219 58.000 -0.182 0.000 0.995 102 F CB -1.523 37.235 39.000 -0.402 0.000 0.966 102 F HN 0.288 nan 8.300 nan 0.000 0.721 103 D N 2.122 122.597 120.400 0.126 0.000 2.551 103 D HA 0.448 5.082 4.640 -0.009 0.000 0.223 103 D C 0.023 176.215 176.300 -0.179 0.000 1.144 103 D CA 0.411 54.432 54.000 0.035 0.000 1.025 103 D CB -0.010 40.958 40.800 0.280 0.000 1.085 103 D HN 0.463 nan 8.370 nan 0.000 0.506 104 I N 0.724 121.101 120.570 -0.322 0.000 2.841 104 I HA 0.665 4.830 4.170 -0.009 0.000 0.298 104 I C -1.921 174.078 176.117 -0.197 0.000 1.304 104 I CA -0.602 60.500 61.300 -0.331 0.000 1.019 104 I CB 1.766 39.374 38.000 -0.653 0.000 1.282 104 I HN 0.238 nan 8.210 nan 0.000 0.432 105 A N 5.744 128.572 122.820 0.013 0.000 2.594 105 A HA 0.803 5.118 4.320 -0.009 0.000 0.295 105 A C -2.065 175.702 177.584 0.305 0.000 1.071 105 A CA -0.495 51.677 52.037 0.224 0.000 0.685 105 A CB 1.996 21.064 19.000 0.114 0.000 1.285 105 A HN 0.425 nan 8.150 nan 0.000 0.405 106 V N 1.842 121.977 119.914 0.368 0.000 2.604 106 V HA 0.544 4.658 4.120 -0.009 0.000 0.305 106 V C -0.681 175.577 176.094 0.273 0.000 1.043 106 V CA -0.369 62.112 62.300 0.301 0.000 0.888 106 V CB 1.554 33.523 31.823 0.243 0.000 0.995 106 V HN 0.737 nan 8.190 nan 0.000 0.429 107 L N 4.774 126.164 121.223 0.278 0.000 2.322 107 L HA 0.673 5.008 4.340 -0.009 0.000 0.281 107 L C -0.024 176.947 176.870 0.169 0.000 1.014 107 L CA -0.592 54.382 54.840 0.224 0.000 0.815 107 L CB 1.688 43.882 42.059 0.224 0.000 1.247 107 L HN 0.546 nan 8.230 nan 0.000 0.421 108 R N 2.771 123.300 120.500 0.049 0.000 2.294 108 R HA 0.511 4.846 4.340 -0.009 0.000 0.319 108 R C -1.012 175.230 176.300 -0.097 0.000 0.984 108 R CA -0.826 55.140 56.100 -0.224 0.000 0.861 108 R CB 1.039 31.188 30.300 -0.252 0.000 1.104 108 R HN 0.389 nan 8.270 nan 0.000 0.451 109 L N 4.125 125.315 121.223 -0.055 0.000 2.439 109 L HA 0.228 4.563 4.340 -0.009 0.000 0.261 109 L C 1.392 178.336 176.870 0.124 0.000 1.153 109 L CA 0.306 55.174 54.840 0.047 0.000 0.808 109 L CB 0.956 43.026 42.059 0.017 0.000 1.126 109 L HN 0.706 nan 8.230 nan 0.000 0.460 110 K N -0.185 120.279 120.400 0.107 0.000 2.167 110 K HA 0.000 4.315 4.320 -0.009 0.000 0.203 110 K C 0.239 176.962 176.600 0.204 0.000 1.052 110 K CA 0.911 57.261 56.287 0.105 0.000 0.956 110 K CB 0.055 32.584 32.500 0.048 0.000 0.735 110 K HN 0.831 nan 8.250 nan 0.000 0.451 111 T N -0.265 114.420 114.554 0.217 0.000 2.893 111 T HA 0.351 4.695 4.350 -0.009 0.000 0.291 111 T C -2.953 171.715 174.700 -0.053 0.000 1.028 111 T CA -2.502 59.701 62.100 0.173 0.000 0.995 111 T CB 2.405 71.344 68.868 0.119 0.000 1.051 111 T HN -0.204 nan 8.240 nan 0.000 0.470 112 P HA 0.314 nan 4.420 nan 0.000 0.271 112 P C -0.244 176.741 177.300 -0.525 0.000 1.216 112 P CA -0.498 62.019 63.100 -0.971 0.000 0.776 112 P CB 0.732 31.793 31.700 -1.065 0.000 0.881 113 I N 2.040 122.201 120.570 -0.682 0.000 2.588 113 I HA 0.051 4.215 4.170 -0.009 0.000 0.283 113 I C 0.974 176.744 176.117 -0.578 0.000 1.119 113 I CA 0.462 61.431 61.300 -0.551 0.000 1.419 113 I CB 0.280 38.023 38.000 -0.429 0.000 1.394 113 I HN 0.225 nan 8.210 nan 0.000 0.562 114 T N 7.052 121.434 114.554 -0.286 0.000 2.762 114 T HA 0.341 4.685 4.350 -0.009 0.000 0.303 114 T C -0.145 174.471 174.700 -0.139 0.000 0.977 114 T CA -0.381 61.554 62.100 -0.274 0.000 0.961 114 T CB -0.239 68.566 68.868 -0.105 0.000 0.944 114 T HN 0.074 nan 8.240 nan 0.000 0.481 115 F N 4.613 124.548 119.950 -0.025 0.000 2.518 115 F HA 0.494 5.016 4.527 -0.009 0.000 0.359 115 F C 1.360 177.153 175.800 -0.011 0.000 1.118 115 F CA -0.738 57.253 58.000 -0.014 0.000 1.287 115 F CB 0.298 39.295 39.000 -0.005 0.000 1.132 115 F HN 0.573 nan 8.300 nan 0.000 0.587 116 R N 1.322 121.936 120.500 0.190 0.000 3.091 116 R HA 0.418 4.753 4.340 -0.009 0.000 0.266 116 R C -1.310 175.016 176.300 0.044 0.000 0.981 116 R CA -1.143 55.011 56.100 0.089 0.000 0.845 116 R CB 0.509 30.843 30.300 0.057 0.000 1.498 116 R HN 0.387 nan 8.270 nan 0.000 0.437 117 M N 2.835 122.443 119.600 0.014 0.000 2.327 117 M HA 0.130 4.605 4.480 -0.009 0.000 0.353 117 M C -0.228 176.053 176.300 -0.031 0.000 1.539 117 M CA 1.077 56.367 55.300 -0.017 0.000 1.039 117 M CB -0.693 31.897 32.600 -0.017 0.000 1.967 117 M HN 0.705 nan 8.290 nan 0.000 0.459 118 N N 2.028 120.682 118.700 -0.078 0.000 2.948 118 N HA -0.142 4.592 4.740 -0.009 0.000 0.239 118 N C -1.280 174.180 175.510 -0.083 0.000 0.954 118 N CA 0.947 53.930 53.050 -0.112 0.000 0.941 118 N CB -1.266 37.176 38.487 -0.075 0.000 1.101 118 N HN 0.481 nan 8.380 nan 0.000 0.579 119 V N 0.145 120.042 119.914 -0.028 0.000 2.445 119 V HA 0.824 4.938 4.120 -0.009 0.000 0.283 119 V C -0.188 175.952 176.094 0.078 0.000 1.014 119 V CA -0.205 62.129 62.300 0.056 0.000 0.852 119 V CB 1.611 33.518 31.823 0.139 0.000 1.021 119 V HN 0.378 nan 8.190 nan 0.000 0.435 120 A N 6.681 129.475 122.820 -0.045 0.000 2.605 120 A HA 0.982 5.297 4.320 -0.009 0.000 0.294 120 A C -3.279 174.215 177.584 -0.151 0.000 1.062 120 A CA -1.304 50.567 52.037 -0.275 0.000 0.682 120 A CB 2.443 21.340 19.000 -0.171 0.000 1.278 120 A HN 0.444 nan 8.150 nan 0.000 0.410 121 P HA 0.493 nan 4.420 nan 0.000 0.277 121 P C -0.211 177.117 177.300 0.046 0.000 1.240 121 P CA 0.061 63.108 63.100 -0.088 0.000 0.798 121 P CB 1.486 33.066 31.700 -0.200 0.000 0.979 122 A N 1.953 124.781 122.820 0.013 0.000 2.293 122 A HA 0.437 4.752 4.320 -0.009 0.000 0.302 122 A C 0.135 177.603 177.584 -0.194 0.000 1.119 122 A CA -0.460 51.395 52.037 -0.303 0.000 0.823 122 A CB 0.031 18.718 19.000 -0.522 0.000 1.097 122 A HN 0.630 nan 8.150 nan 0.000 0.491 123 C N 1.144 120.266 119.300 -0.297 0.000 2.536 123 C HA 0.421 4.876 4.460 -0.009 0.000 0.396 123 C C 0.494 175.540 174.990 0.092 0.000 1.279 123 C CA -0.307 58.616 59.018 -0.158 0.000 2.148 123 C CB -0.750 26.732 27.740 -0.431 0.000 2.584 123 C HN 0.687 nan 8.230 nan 0.000 0.579 124 L N 5.720 127.041 121.223 0.164 0.000 2.276 124 L HA 0.391 4.725 4.340 -0.009 0.000 0.286 124 L C -1.515 175.539 176.870 0.306 0.000 1.061 124 L CA -0.922 54.047 54.840 0.215 0.000 0.807 124 L CB 1.095 43.242 42.059 0.148 0.000 1.177 124 L HN 0.568 nan 8.230 nan 0.000 0.429 125 P HA 0.270 nan 4.420 nan 0.000 0.284 125 P C -1.070 176.311 177.300 0.135 0.000 1.292 125 P CA -0.732 62.505 63.100 0.228 0.000 0.800 125 P CB 1.079 32.871 31.700 0.154 0.000 1.188 126 E N -0.168 120.095 120.200 0.104 0.000 2.266 126 E HA 0.155 4.500 4.350 -0.009 0.000 0.277 126 E C 1.270 177.922 176.600 0.087 0.000 1.018 126 E CA -0.563 55.880 56.400 0.072 0.000 0.840 126 E CB 1.391 31.105 29.700 0.022 0.000 1.082 126 E HN 0.355 nan 8.360 nan 0.000 0.395 127 R N 2.446 122.976 120.500 0.049 0.000 2.122 127 R HA -0.241 4.094 4.340 -0.009 0.000 0.236 127 R C 1.048 177.337 176.300 -0.019 0.000 1.129 127 R CA 2.243 58.350 56.100 0.012 0.000 0.925 127 R CB -0.121 30.183 30.300 0.007 0.000 0.850 127 R HN 0.605 nan 8.270 nan 0.000 0.431 128 D N -0.695 119.702 120.400 -0.004 0.000 2.104 128 D HA -0.211 4.423 4.640 -0.009 0.000 0.194 128 D C 1.544 177.820 176.300 -0.040 0.000 0.994 128 D CA 1.291 55.273 54.000 -0.029 0.000 0.830 128 D CB -0.514 40.280 40.800 -0.010 0.000 0.959 128 D HN 0.422 nan 8.370 nan 0.000 0.452 129 W N 1.980 123.171 121.300 -0.183 0.000 2.358 129 W HA -0.126 4.528 4.660 -0.009 0.000 0.303 129 W C 2.412 178.742 176.519 -0.315 0.000 1.208 129 W CA 2.259 59.453 57.345 -0.252 0.000 1.274 129 W CB -0.349 28.947 29.460 -0.274 0.000 1.138 129 W HN -0.038 nan 8.180 nan 0.000 0.515 130 A N 0.305 122.995 122.820 -0.216 0.000 1.877 130 A HA -0.247 4.068 4.320 -0.009 0.000 0.216 130 A C 1.834 179.132 177.584 -0.477 0.000 1.186 130 A CA 2.021 53.803 52.037 -0.426 0.000 0.620 130 A CB -0.905 17.997 19.000 -0.164 0.000 0.822 130 A HN 0.487 nan 8.150 nan 0.000 0.443 131 E N 0.013 120.012 120.200 -0.334 0.000 2.072 131 E HA -0.145 4.200 4.350 -0.009 0.000 0.191 131 E C 2.342 178.714 176.600 -0.380 0.000 0.985 131 E CA 1.528 57.730 56.400 -0.330 0.000 0.801 131 E CB -0.165 29.401 29.700 -0.225 0.000 0.750 131 E HN 0.802 nan 8.360 nan 0.000 0.452 132 S N -0.496 114.970 115.700 -0.389 0.000 2.458 132 S HA 0.006 4.471 4.470 -0.009 0.000 0.223 132 S C 1.892 176.191 174.600 -0.502 0.000 1.019 132 S CA 0.903 58.878 58.200 -0.374 0.000 0.937 132 S CB 0.223 63.257 63.200 -0.277 0.000 0.788 132 S HN 0.052 nan 8.310 nan 0.000 0.511 133 T N 1.310 115.386 114.554 -0.797 0.000 3.038 133 T HA 0.374 4.719 4.350 -0.009 0.000 0.244 133 T C 1.324 175.493 174.700 -0.886 0.000 1.016 133 T CA 0.096 61.608 62.100 -0.979 0.000 1.098 133 T CB -0.085 67.735 68.868 -1.747 0.000 0.954 133 T HN 0.121 nan 8.240 nan 0.000 0.469 134 L N 1.121 121.790 121.223 -0.924 0.000 2.121 134 L HA 0.292 4.626 4.340 -0.009 0.000 0.200 134 L C 2.241 178.779 176.870 -0.555 0.000 1.077 134 L CA 1.316 55.783 54.840 -0.621 0.000 0.766 134 L CB -0.802 40.926 42.059 -0.552 0.000 0.931 134 L HN 0.170 nan 8.230 nan 0.000 0.452 135 M N -0.399 118.801 119.600 -0.666 0.000 2.446 135 M HA -0.089 4.385 4.480 -0.009 0.000 0.263 135 M C 1.845 177.551 176.300 -0.989 0.000 1.066 135 M CA 1.529 56.242 55.300 -0.979 0.000 1.087 135 M CB -1.740 30.436 32.600 -0.706 0.000 1.406 135 M HN 0.480 nan 8.290 nan 0.000 0.459 136 T N -3.149 111.029 114.554 -0.626 0.000 3.081 136 T HA 0.103 4.448 4.350 -0.009 0.000 0.250 136 T C 0.959 175.476 174.700 -0.306 0.000 1.100 136 T CA -0.170 61.672 62.100 -0.430 0.000 1.038 136 T CB 0.208 68.883 68.868 -0.322 0.000 0.962 136 T HN 0.215 nan 8.240 nan 0.000 0.516 137 Q N 1.888 121.514 119.800 -0.289 0.000 2.524 137 Q HA 0.118 4.452 4.340 -0.009 0.000 0.246 137 Q C 1.536 177.569 176.000 0.055 0.000 1.063 137 Q CA 0.168 55.932 55.803 -0.065 0.000 0.945 137 Q CB 0.887 29.651 28.738 0.042 0.000 1.292 137 Q HN 0.658 nan 8.270 nan 0.000 0.518 138 K N -0.819 119.626 120.400 0.074 0.000 2.103 138 K HA -0.050 4.264 4.320 -0.009 0.000 0.204 138 K C 0.819 177.502 176.600 0.140 0.000 1.052 138 K CA 1.303 57.642 56.287 0.087 0.000 0.945 138 K CB 0.027 32.553 32.500 0.043 0.000 0.722 138 K HN 0.654 nan 8.250 nan 0.000 0.443 139 T N -2.780 111.851 114.554 0.129 0.000 2.841 139 T HA 0.670 5.014 4.350 -0.009 0.000 0.296 139 T C -0.208 174.453 174.700 -0.066 0.000 1.166 139 T CA -0.601 61.496 62.100 -0.004 0.000 1.007 139 T CB 2.092 70.944 68.868 -0.027 0.000 1.253 139 T HN 0.243 nan 8.240 nan 0.000 0.511 140 G N -0.013 108.612 108.800 -0.291 0.000 2.818 140 G HA2 0.692 4.647 3.960 -0.009 0.000 0.286 140 G HA3 0.692 4.647 3.960 -0.009 0.000 0.286 140 G C -1.593 173.078 174.900 -0.381 0.000 1.364 140 G CA -0.949 43.905 45.100 -0.410 0.000 0.938 140 G HN 0.758 nan 8.290 nan 0.000 0.490 141 I N 0.741 121.063 120.570 -0.414 0.000 2.466 141 I HA 0.467 4.631 4.170 -0.009 0.000 0.289 141 I C -0.439 175.549 176.117 -0.215 0.000 1.026 141 I CA -0.893 60.296 61.300 -0.185 0.000 1.078 141 I CB 1.126 39.147 38.000 0.035 0.000 1.249 141 I HN 0.296 nan 8.210 nan 0.000 0.429 142 V N 6.356 126.221 119.914 -0.082 0.000 2.715 142 V HA 0.862 4.977 4.120 -0.009 0.000 0.310 142 V C -0.217 175.918 176.094 0.069 0.000 1.054 142 V CA -0.065 62.267 62.300 0.053 0.000 0.928 142 V CB 2.120 34.064 31.823 0.201 0.000 1.007 142 V HN 0.992 nan 8.190 nan 0.000 0.437 143 S N 3.559 119.313 115.700 0.091 0.000 2.607 143 S HA 1.035 5.500 4.470 -0.009 0.000 0.273 143 S C -0.409 174.203 174.600 0.019 0.000 1.148 143 S CA -0.143 58.072 58.200 0.024 0.000 0.833 143 S CB 1.712 64.912 63.200 0.000 0.000 1.130 143 S HN 2.132 nan 8.310 nan 0.000 0.470 144 G N -0.339 108.416 108.800 -0.075 0.000 2.316 144 G HA2 0.436 4.391 3.960 -0.009 0.000 0.296 144 G HA3 0.436 4.391 3.960 -0.009 0.000 0.296 144 G C -1.248 173.564 174.900 -0.146 0.000 1.399 144 G CA -0.819 44.260 45.100 -0.036 0.000 0.833 144 G HN 0.574 nan 8.290 nan 0.000 0.565 145 F N 1.535 121.484 119.950 -0.002 0.000 2.639 145 F HA 0.401 4.923 4.527 -0.009 0.000 0.300 145 F C 1.862 177.667 175.800 0.008 0.000 1.109 145 F CA 0.162 58.161 58.000 -0.002 0.000 1.335 145 F CB 0.624 39.620 39.000 -0.008 0.000 1.014 145 F HN 0.661 nan 8.300 nan 0.000 0.537 146 G N 0.481 109.372 108.800 0.152 0.000 2.631 146 G HA2 0.159 4.113 3.960 -0.009 0.000 0.271 146 G HA3 0.159 4.113 3.960 -0.009 0.000 0.271 146 G C 0.191 175.138 174.900 0.079 0.000 1.302 146 G CA -0.747 44.418 45.100 0.108 0.000 1.002 146 G HN 0.161 nan 8.290 nan 0.000 0.519 147 R N -1.079 119.462 120.500 0.068 0.000 2.640 147 R HA 0.111 4.446 4.340 -0.009 0.000 0.270 147 R C 1.424 177.729 176.300 0.010 0.000 1.024 147 R CA 0.829 56.964 56.100 0.059 0.000 1.085 147 R CB 0.253 30.593 30.300 0.067 0.000 0.963 147 R HN 0.654 nan 8.270 nan 0.000 0.426 148 T N -1.759 112.787 114.554 -0.013 0.000 3.086 148 T HA 0.114 4.459 4.350 -0.009 0.000 0.250 148 T C -0.075 174.303 174.700 -0.536 0.000 1.074 148 T CA 0.006 61.982 62.100 -0.206 0.000 0.988 148 T CB -0.004 68.756 68.868 -0.180 0.000 0.988 148 T HN 0.656 nan 8.240 nan 0.000 0.530 149 H N -0.684 118.399 119.070 0.021 0.000 3.046 149 H HA 0.414 4.964 4.556 -0.009 0.000 0.363 149 H C 0.680 176.019 175.328 0.018 0.000 1.203 149 H CA -0.794 55.263 56.048 0.016 0.000 1.169 149 H CB 1.735 31.506 29.762 0.013 0.000 1.851 149 H HN 0.003 nan 8.280 nan 0.000 0.546 150 E N 1.136 121.410 120.200 0.122 0.000 2.114 150 E HA -0.177 4.168 4.350 -0.009 0.000 0.199 150 E C -0.054 176.593 176.600 0.077 0.000 1.008 150 E CA 1.242 57.687 56.400 0.075 0.000 0.810 150 E CB 0.292 30.026 29.700 0.056 0.000 0.739 150 E HN 0.164 nan 8.360 nan 0.000 0.456 151 K N 0.200 120.655 120.400 0.092 0.000 2.389 151 K HA 0.459 4.774 4.320 -0.009 0.000 0.261 151 K C -0.333 176.313 176.600 0.077 0.000 1.014 151 K CA 0.023 56.349 56.287 0.065 0.000 0.920 151 K CB 1.358 33.880 32.500 0.037 0.000 1.149 151 K HN 0.256 nan 8.250 nan 0.000 0.444 152 G N 1.495 110.342 108.800 0.078 0.000 2.320 152 G HA2 0.196 4.151 3.960 -0.009 0.000 0.296 152 G HA3 0.196 4.151 3.960 -0.009 0.000 0.296 152 G C -1.464 173.484 174.900 0.080 0.000 1.306 152 G CA -0.879 44.271 45.100 0.085 0.000 0.836 152 G HN 0.400 nan 8.290 nan 0.000 0.517 153 R N -0.061 120.487 120.500 0.081 0.000 2.549 153 R HA 0.425 4.759 4.340 -0.009 0.000 0.267 153 R C 0.070 176.423 176.300 0.089 0.000 1.045 153 R CA -0.554 55.591 56.100 0.075 0.000 1.115 153 R CB 0.672 31.010 30.300 0.065 0.000 1.121 153 R HN 0.569 nan 8.270 nan 0.000 0.543 154 Q N 0.896 120.750 119.800 0.089 0.000 2.352 154 Q HA 0.024 4.358 4.340 -0.009 0.000 0.260 154 Q C -0.270 175.800 176.000 0.117 0.000 0.976 154 Q CA 0.201 56.067 55.803 0.105 0.000 0.881 154 Q CB 1.345 30.148 28.738 0.109 0.000 1.235 154 Q HN 0.476 nan 8.270 nan 0.000 0.419 155 S N 0.767 116.546 115.700 0.131 0.000 2.549 155 S HA -0.004 4.460 4.470 -0.009 0.000 0.286 155 S C 1.208 175.935 174.600 0.211 0.000 1.314 155 S CA 0.120 58.398 58.200 0.132 0.000 1.062 155 S CB 0.453 63.701 63.200 0.080 0.000 0.865 155 S HN 0.711 nan 8.310 nan 0.000 0.498 156 T N 2.831 117.485 114.554 0.167 0.000 3.081 156 T HA 0.261 4.605 4.350 -0.009 0.000 0.255 156 T C 0.627 175.487 174.700 0.266 0.000 1.113 156 T CA 0.139 62.353 62.100 0.191 0.000 1.082 156 T CB -0.017 68.915 68.868 0.106 0.000 0.939 156 T HN 0.554 nan 8.240 nan 0.000 0.506 157 R N 0.557 121.158 120.500 0.168 0.000 2.637 157 R HA 0.579 4.914 4.340 -0.009 0.000 0.291 157 R C -1.271 174.884 176.300 -0.242 0.000 0.963 157 R CA -1.083 55.043 56.100 0.043 0.000 0.901 157 R CB 1.647 31.944 30.300 -0.005 0.000 1.160 157 R HN 0.136 nan 8.270 nan 0.000 0.457 158 L N 3.080 123.974 121.223 -0.548 0.000 2.410 158 L HA 0.186 4.521 4.340 -0.009 0.000 0.273 158 L C -0.614 175.997 176.870 -0.432 0.000 1.144 158 L CA 0.786 55.065 54.840 -0.934 0.000 0.863 158 L CB 0.144 41.662 42.059 -0.903 0.000 1.140 158 L HN 0.469 nan 8.230 nan 0.000 0.463 159 K N 6.026 126.215 120.400 -0.353 0.000 2.281 159 K HA 0.744 5.058 4.320 -0.009 0.000 0.242 159 K C -0.789 175.724 176.600 -0.145 0.000 0.971 159 K CA -0.804 55.368 56.287 -0.191 0.000 0.834 159 K CB 2.088 34.510 32.500 -0.130 0.000 1.181 159 K HN 0.739 nan 8.250 nan 0.000 0.435 160 M N 0.477 120.024 119.600 -0.089 0.000 2.619 160 M HA 0.634 5.109 4.480 -0.009 0.000 0.297 160 M C -1.535 174.757 176.300 -0.013 0.000 1.229 160 M CA -1.032 54.241 55.300 -0.045 0.000 0.860 160 M CB 2.136 34.709 32.600 -0.044 0.000 1.741 160 M HN 0.473 nan 8.290 nan 0.000 0.462 161 L N 1.543 122.774 121.223 0.014 0.000 2.526 161 L HA 0.471 4.805 4.340 -0.009 0.000 0.263 161 L C -1.378 175.518 176.870 0.042 0.000 0.943 161 L CA -0.233 54.632 54.840 0.041 0.000 0.859 161 L CB 2.506 44.603 42.059 0.063 0.000 1.313 161 L HN 1.072 nan 8.230 nan 0.000 0.406 162 E N 3.902 124.142 120.200 0.066 0.000 2.223 162 E HA 0.433 4.777 4.350 -0.009 0.000 0.282 162 E C -1.187 175.442 176.600 0.049 0.000 1.046 162 E CA -0.517 55.910 56.400 0.044 0.000 0.857 162 E CB 1.185 30.930 29.700 0.075 0.000 1.055 162 E HN 0.413 nan 8.360 nan 0.000 0.409 163 V N 2.363 122.227 119.914 -0.083 0.000 2.531 163 V HA 0.544 4.659 4.120 -0.009 0.000 0.301 163 V C -2.656 173.273 176.094 -0.275 0.000 1.034 163 V CA -2.800 59.389 62.300 -0.185 0.000 0.865 163 V CB 1.280 33.039 31.823 -0.107 0.000 0.995 163 V HN 0.611 nan 8.190 nan 0.000 0.424 164 P HA 0.278 nan 4.420 nan 0.000 0.271 164 P C -0.994 176.196 177.300 -0.184 0.000 1.216 164 P CA 0.132 63.092 63.100 -0.234 0.000 0.776 164 P CB 0.183 31.725 31.700 -0.263 0.000 0.881 165 Y N 0.995 121.246 120.300 -0.082 0.000 2.411 165 Y HA 0.181 4.726 4.550 -0.010 0.000 0.333 165 Y C 0.692 176.518 175.900 -0.125 0.000 1.186 165 Y CA 0.470 58.527 58.100 -0.071 0.000 1.381 165 Y CB 0.413 38.803 38.460 -0.116 0.000 1.273 165 Y HN 0.053 nan 8.280 nan 0.000 0.546 166 V N 4.146 124.067 119.914 0.012 0.000 2.398 166 V HA 0.138 4.253 4.120 -0.009 0.000 0.286 166 V C -0.600 175.424 176.094 -0.118 0.000 1.026 166 V CA -1.312 60.876 62.300 -0.186 0.000 0.868 166 V CB 1.368 32.851 31.823 -0.566 0.000 0.982 166 V HN 0.821 nan 8.190 nan 0.000 0.443 167 D N 3.721 124.053 120.400 -0.113 0.000 2.488 167 D HA -0.027 4.608 4.640 -0.009 0.000 0.238 167 D C 1.197 177.448 176.300 -0.082 0.000 1.138 167 D CA -0.130 53.820 54.000 -0.083 0.000 0.873 167 D CB 0.759 41.518 40.800 -0.069 0.000 1.183 167 D HN 0.483 nan 8.370 nan 0.000 0.458 168 R N 2.269 122.738 120.500 -0.053 0.000 2.139 168 R HA -0.303 4.032 4.340 -0.009 0.000 0.243 168 R C 1.566 177.853 176.300 -0.022 0.000 1.145 168 R CA 1.779 57.861 56.100 -0.029 0.000 0.976 168 R CB -0.285 30.003 30.300 -0.019 0.000 0.866 168 R HN 0.701 nan 8.270 nan 0.000 0.449 169 N N -0.177 118.508 118.700 -0.025 0.000 2.039 169 N HA -0.137 4.598 4.740 -0.009 0.000 0.193 169 N C 1.486 176.998 175.510 0.002 0.000 1.044 169 N CA 2.428 55.473 53.050 -0.008 0.000 0.847 169 N CB -0.266 38.215 38.487 -0.010 0.000 1.030 169 N HN 0.062 nan 8.380 nan 0.000 0.422 170 S N -0.535 115.157 115.700 -0.013 0.000 2.370 170 S HA -0.207 4.258 4.470 -0.009 0.000 0.226 170 S C 2.305 176.929 174.600 0.040 0.000 1.033 170 S CA 1.136 59.347 58.200 0.018 0.000 1.011 170 S CB -0.997 62.194 63.200 -0.016 0.000 0.852 170 S HN 0.632 nan 8.310 nan 0.000 0.457 171 c N 2.260 120.831 118.600 -0.048 0.000 2.388 171 c HA -0.153 4.412 4.570 -0.009 0.000 0.277 171 c C 2.557 176.694 174.090 0.077 0.000 1.210 171 c CA 1.280 57.598 56.329 -0.018 0.000 1.743 171 c CB -1.163 41.313 42.510 -0.057 0.000 2.047 171 c HN 0.565 nan 8.230 nan 0.000 0.458 172 K N -0.138 120.297 120.400 0.058 0.000 2.057 172 K HA -0.138 4.177 4.320 -0.009 0.000 0.207 172 K C 1.706 178.353 176.600 0.077 0.000 1.049 172 K CA 1.360 57.692 56.287 0.075 0.000 0.931 172 K CB -0.329 32.203 32.500 0.054 0.000 0.714 172 K HN 0.362 nan 8.250 nan 0.000 0.440 173 L N 0.960 122.224 121.223 0.069 0.000 2.093 173 L HA -0.151 4.184 4.340 -0.009 0.000 0.208 173 L C 2.455 179.372 176.870 0.079 0.000 1.085 173 L CA 1.719 56.597 54.840 0.063 0.000 0.755 173 L CB -0.850 41.243 42.059 0.056 0.000 0.904 173 L HN 0.207 nan 8.230 nan 0.000 0.435 174 S N -2.836 112.940 115.700 0.126 0.000 2.461 174 S HA 0.019 4.484 4.470 -0.009 0.000 0.228 174 S C 1.262 175.933 174.600 0.118 0.000 1.005 174 S CA 0.267 58.549 58.200 0.138 0.000 0.942 174 S CB -0.295 63.065 63.200 0.267 0.000 0.776 174 S HN 0.280 nan 8.310 nan 0.000 0.514 175 S N 0.536 116.317 115.700 0.136 0.000 2.554 175 S HA 0.464 4.929 4.470 -0.009 0.000 0.278 175 S C 0.753 175.409 174.600 0.093 0.000 1.242 175 S CA -0.648 57.653 58.200 0.169 0.000 1.051 175 S CB 1.185 64.533 63.200 0.246 0.000 0.986 175 S HN 0.357 nan 8.310 nan 0.000 0.502 176 S N 3.254 118.978 115.700 0.040 0.000 2.528 176 S HA 0.266 4.730 4.470 -0.009 0.000 0.219 176 S C -0.375 173.938 174.600 -0.478 0.000 0.985 176 S CA 0.230 58.279 58.200 -0.252 0.000 0.914 176 S CB -0.164 62.790 63.200 -0.411 0.000 0.776 176 S HN 0.646 nan 8.310 nan 0.000 0.526 177 F N 0.451 120.474 119.950 0.122 0.000 2.579 177 F HA 0.518 5.037 4.527 -0.012 0.000 0.324 177 F C 0.154 176.037 175.800 0.139 0.000 1.058 177 F CA -1.527 56.520 58.000 0.077 0.000 0.944 177 F CB 0.643 39.613 39.000 -0.049 0.000 1.245 177 F HN -0.154 nan 8.300 nan 0.000 0.477 178 I N 3.930 124.669 120.570 0.281 0.000 2.668 178 I HA -0.011 4.154 4.170 -0.009 0.000 0.285 178 I C -0.403 175.873 176.117 0.265 0.000 1.168 178 I CA 0.259 61.682 61.300 0.205 0.000 1.424 178 I CB 0.092 38.172 38.000 0.134 0.000 1.377 178 I HN 0.190 nan 8.210 nan 0.000 0.560 179 I N 6.624 127.327 120.570 0.220 0.000 2.306 179 I HA 0.137 4.302 4.170 -0.009 0.000 0.288 179 I C 0.937 177.131 176.117 0.129 0.000 1.036 179 I CA -0.235 61.193 61.300 0.213 0.000 1.221 179 I CB 0.541 38.633 38.000 0.153 0.000 1.385 179 I HN 0.609 nan 8.210 nan 0.000 0.472 180 T N 2.763 117.386 114.554 0.115 0.000 2.732 180 T HA 0.163 4.508 4.350 -0.009 0.000 0.287 180 T C 0.846 175.555 174.700 0.015 0.000 0.993 180 T CA -0.294 61.830 62.100 0.040 0.000 0.966 180 T CB 0.992 69.850 68.868 -0.017 0.000 1.047 180 T HN 0.568 nan 8.240 nan 0.000 0.527 181 Q N 0.038 119.818 119.800 -0.033 0.000 2.444 181 Q HA 0.065 4.399 4.340 -0.009 0.000 0.206 181 Q C 1.087 177.043 176.000 -0.074 0.000 0.948 181 Q CA 0.185 55.961 55.803 -0.045 0.000 0.946 181 Q CB -0.013 28.688 28.738 -0.062 0.000 1.027 181 Q HN 0.535 nan 8.270 nan 0.000 0.513 182 N N -0.180 118.461 118.700 -0.099 0.000 2.336 182 N HA 0.131 4.866 4.740 -0.009 0.000 0.189 182 N C -0.038 175.534 175.510 0.103 0.000 1.113 182 N CA 0.487 53.489 53.050 -0.079 0.000 0.858 182 N CB 0.510 38.879 38.487 -0.196 0.000 0.970 182 N HN 0.232 nan 8.380 nan 0.000 0.471 183 M N -0.024 119.639 119.600 0.104 0.000 2.690 183 M HA 0.495 4.970 4.480 -0.009 0.000 0.302 183 M C -1.094 175.322 176.300 0.194 0.000 1.234 183 M CA -1.078 54.301 55.300 0.131 0.000 0.853 183 M CB 2.535 35.203 32.600 0.114 0.000 1.748 183 M HN -0.051 nan 8.290 nan 0.000 0.469 184 F N -1.334 118.625 119.950 0.016 0.000 2.645 184 F HA 0.795 5.317 4.527 -0.008 0.000 0.310 184 F C -1.674 174.127 175.800 0.002 0.000 1.102 184 F CA -1.194 56.801 58.000 -0.009 0.000 0.952 184 F CB 0.850 39.840 39.000 -0.017 0.000 1.326 184 F HN 0.507 nan 8.300 nan 0.000 0.456 185 c N 2.475 121.146 118.600 0.117 0.000 2.366 185 c HA 0.982 5.546 4.570 -0.009 0.000 0.345 185 c C 0.110 174.247 174.090 0.078 0.000 1.209 185 c CA 0.217 56.536 56.329 -0.016 0.000 2.050 185 c CB 0.463 42.882 42.510 -0.152 0.000 2.359 185 c HN 1.103 nan 8.230 nan 0.000 0.527 186 A N 2.146 125.001 122.820 0.060 0.000 2.574 186 A HA 0.956 5.271 4.320 -0.009 0.000 0.297 186 A C -0.311 177.329 177.584 0.093 0.000 1.062 186 A CA 0.380 52.421 52.037 0.007 0.000 0.686 186 A CB 1.142 20.050 19.000 -0.153 0.000 1.285 186 A HN 2.234 nan 8.150 nan 0.000 0.403 187 G N -0.493 108.282 108.800 -0.041 0.000 2.298 187 G HA2 0.391 4.345 3.960 -0.009 0.000 0.309 187 G HA3 0.391 4.345 3.960 -0.009 0.000 0.309 187 G C -1.497 173.318 174.900 -0.141 0.000 1.279 187 G CA -0.494 44.587 45.100 -0.031 0.000 1.042 187 G HN 1.269 nan 8.290 nan 0.000 0.480 188 Y N 0.082 120.506 120.300 0.207 0.000 2.509 188 Y HA 0.554 5.099 4.550 -0.009 0.000 0.341 188 Y C 1.241 177.158 175.900 0.028 0.000 1.038 188 Y CA -0.030 58.166 58.100 0.160 0.000 1.089 188 Y CB 1.951 40.453 38.460 0.069 0.000 1.241 188 Y HN 0.664 nan 8.280 nan 0.000 0.468 189 D N 0.148 120.665 120.400 0.195 0.000 2.077 189 D HA -0.124 4.510 4.640 -0.009 0.000 0.196 189 D C 1.300 177.561 176.300 -0.064 0.000 0.986 189 D CA 2.192 56.140 54.000 -0.087 0.000 0.829 189 D CB 0.173 41.017 40.800 0.074 0.000 0.983 189 D HN 0.688 nan 8.370 nan 0.000 0.453 190 T N -0.828 113.747 114.554 0.035 0.000 3.026 190 T HA 0.086 4.430 4.350 -0.009 0.000 0.245 190 T C 0.705 175.404 174.700 -0.002 0.000 1.004 190 T CA -0.418 61.685 62.100 0.004 0.000 1.069 190 T CB 0.644 69.515 68.868 0.005 0.000 1.005 190 T HN 0.008 nan 8.240 nan 0.000 0.472 191 K N 2.588 122.985 120.400 -0.005 0.000 2.511 191 K HA -0.020 4.294 4.320 -0.009 0.000 0.280 191 K C -0.062 176.486 176.600 -0.086 0.000 1.008 191 K CA 0.356 56.559 56.287 -0.139 0.000 1.050 191 K CB 0.292 32.501 32.500 -0.484 0.000 0.889 191 K HN 0.282 nan 8.250 nan 0.000 0.484 192 Q N 3.667 123.414 119.800 -0.088 0.000 3.141 192 Q HA 0.021 4.356 4.340 -0.009 0.000 0.304 192 Q C -0.909 175.066 176.000 -0.041 0.000 1.305 192 Q CA 0.470 56.248 55.803 -0.042 0.000 0.929 192 Q CB 0.083 28.803 28.738 -0.029 0.000 1.701 192 Q HN 0.419 nan 8.270 nan 0.000 0.483 193 E N 0.943 121.145 120.200 0.002 0.000 2.275 193 E HA 0.425 4.769 4.350 -0.009 0.000 0.270 193 E C -1.257 175.436 176.600 0.155 0.000 0.882 193 E CA -0.533 55.901 56.400 0.055 0.000 0.758 193 E CB 1.854 31.578 29.700 0.041 0.000 1.195 193 E HN 0.087 nan 8.360 nan 0.000 0.419 194 D N 0.495 120.954 120.400 0.098 0.000 2.807 194 D HA 0.404 5.039 4.640 -0.009 0.000 0.279 194 D C -1.553 174.782 176.300 0.059 0.000 1.247 194 D CA -0.341 53.719 54.000 0.100 0.000 0.749 194 D CB 1.230 42.070 40.800 0.067 0.000 1.264 194 D HN 0.444 nan 8.370 nan 0.000 0.421 195 A N -0.096 122.757 122.820 0.055 0.000 2.259 195 A HA 0.760 5.074 4.320 -0.009 0.000 0.278 195 A C 0.047 177.626 177.584 -0.009 0.000 1.107 195 A CA -0.044 52.009 52.037 0.027 0.000 0.828 195 A CB 0.662 19.671 19.000 0.015 0.000 1.111 195 A HN 0.724 nan 8.150 nan 0.000 0.498 196 c N -1.811 116.787 118.600 -0.003 0.000 3.293 196 c HA 0.508 5.072 4.570 -0.009 0.000 0.362 196 c C -0.327 173.778 174.090 0.024 0.000 1.539 196 c CA -0.494 55.837 56.329 0.003 0.000 1.201 196 c CB 0.873 43.389 42.510 0.010 0.000 1.770 196 c HN 1.034 nan 8.230 nan 0.000 0.440 197 Q N 0.429 120.251 119.800 0.036 0.000 2.283 197 Q HA 0.375 4.710 4.340 -0.009 0.000 0.301 197 Q C 1.111 177.160 176.000 0.083 0.000 1.063 197 Q CA 1.948 57.789 55.803 0.063 0.000 0.952 197 Q CB 0.241 29.015 28.738 0.060 0.000 1.166 197 Q HN 1.566 nan 8.270 nan 0.000 0.381 198 G N 3.679 112.544 108.800 0.109 0.000 2.279 198 G HA2 -0.217 3.737 3.960 -0.009 0.000 0.223 198 G HA3 -0.217 3.737 3.960 -0.009 0.000 0.223 198 G C 0.441 175.399 174.900 0.096 0.000 1.015 198 G CA 0.216 45.383 45.100 0.112 0.000 0.621 198 G HN 0.739 nan 8.290 nan 0.000 0.506 199 D N 1.234 121.684 120.400 0.083 0.000 2.348 199 D HA 0.184 4.818 4.640 -0.009 0.000 0.211 199 D C 1.338 177.679 176.300 0.068 0.000 0.998 199 D CA 0.748 54.793 54.000 0.076 0.000 0.873 199 D CB 0.077 40.911 40.800 0.058 0.000 0.925 199 D HN 0.367 nan 8.370 nan 0.000 0.524 200 S N -0.405 115.345 115.700 0.083 0.000 2.573 200 S HA 0.229 4.694 4.470 -0.009 0.000 0.297 200 S C 1.581 176.185 174.600 0.006 0.000 1.280 200 S CA 0.886 59.145 58.200 0.098 0.000 1.061 200 S CB 0.781 64.140 63.200 0.266 0.000 0.812 200 S HN 0.490 nan 8.310 nan 0.000 0.500 201 G N 2.225 111.022 108.800 -0.005 0.000 2.225 201 G HA2 -0.210 3.745 3.960 -0.009 0.000 0.254 201 G HA3 -0.210 3.745 3.960 -0.009 0.000 0.254 201 G C 0.476 175.405 174.900 0.047 0.000 0.988 201 G CA 0.082 45.164 45.100 -0.031 0.000 0.625 201 G HN 1.145 nan 8.290 nan 0.000 0.527 202 G N 0.518 109.366 108.800 0.080 0.000 2.651 202 G HA2 0.545 4.500 3.960 -0.009 0.000 0.260 202 G HA3 0.545 4.500 3.960 -0.009 0.000 0.260 202 G C -2.192 172.821 174.900 0.189 0.000 1.216 202 G CA -0.304 44.874 45.100 0.130 0.000 0.913 202 G HN 0.319 nan 8.290 nan 0.000 0.535 203 P HA 0.168 nan 4.420 nan 0.000 0.279 203 P C -0.744 176.714 177.300 0.263 0.000 1.239 203 P CA -0.083 63.163 63.100 0.244 0.000 0.789 203 P CB 0.956 32.831 31.700 0.291 0.000 0.933 204 H N 3.121 122.289 119.070 0.164 0.000 2.800 204 H HA 0.460 5.010 4.556 -0.009 0.000 0.322 204 H C -1.310 174.067 175.328 0.082 0.000 0.979 204 H CA -0.740 55.362 56.048 0.091 0.000 1.277 204 H CB 1.059 30.826 29.762 0.009 0.000 1.484 204 H HN 0.191 nan 8.280 nan 0.000 0.512 205 V N 2.706 122.559 119.914 -0.103 0.000 2.864 205 V HA 0.683 4.797 4.120 -0.009 0.000 0.314 205 V C -0.222 175.869 176.094 -0.005 0.000 1.073 205 V CA -0.761 61.541 62.300 0.004 0.000 0.956 205 V CB 1.843 33.619 31.823 -0.079 0.000 1.023 205 V HN 0.720 nan 8.190 nan 0.000 0.435 206 T N 3.007 117.634 114.554 0.122 0.000 2.824 206 T HA 0.533 4.877 4.350 -0.009 0.000 0.282 206 T C -0.345 174.414 174.700 0.098 0.000 0.993 206 T CA -0.453 61.720 62.100 0.123 0.000 0.967 206 T CB 1.424 70.405 68.868 0.188 0.000 0.960 206 T HN 0.930 nan 8.240 nan 0.000 0.441 207 R N 2.530 122.996 120.500 -0.056 0.000 2.357 207 R HA 0.589 4.923 4.340 -0.009 0.000 0.296 207 R C -1.518 174.798 176.300 0.027 0.000 1.052 207 R CA -0.480 55.432 56.100 -0.313 0.000 0.988 207 R CB 0.490 30.423 30.300 -0.612 0.000 1.025 207 R HN 0.575 nan 8.270 nan 0.000 0.469 208 F N 4.067 123.999 119.950 -0.029 0.000 2.653 208 F HA 0.254 4.776 4.527 -0.009 0.000 0.327 208 F C -0.697 175.167 175.800 0.108 0.000 1.195 208 F CA -0.721 57.330 58.000 0.086 0.000 0.993 208 F CB 1.201 40.332 39.000 0.218 0.000 1.259 208 F HN 0.711 nan 8.300 nan 0.000 0.478 209 K N 5.733 125.769 120.400 -0.607 0.000 3.278 209 K HA -0.254 4.061 4.320 -0.009 0.000 0.270 209 K C -0.239 176.278 176.600 -0.139 0.000 0.955 209 K CA 1.224 57.278 56.287 -0.388 0.000 0.723 209 K CB -0.956 31.295 32.500 -0.415 0.000 1.382 209 K HN 0.892 nan 8.250 nan 0.000 0.461 210 D N -1.850 118.465 120.400 -0.142 0.000 3.077 210 D HA -0.144 4.491 4.640 -0.009 0.000 0.217 210 D C -0.456 175.827 176.300 -0.029 0.000 1.162 210 D CA 1.940 55.898 54.000 -0.070 0.000 0.943 210 D CB -0.809 39.991 40.800 -0.000 0.000 1.122 210 D HN 0.454 nan 8.370 nan 0.000 0.413 211 T N 0.412 114.919 114.554 -0.079 0.000 2.824 211 T HA 0.470 4.815 4.350 -0.009 0.000 0.282 211 T C -0.354 174.188 174.700 -0.263 0.000 0.993 211 T CA -0.467 61.580 62.100 -0.089 0.000 0.967 211 T CB 1.214 70.040 68.868 -0.069 0.000 0.960 211 T HN -0.115 nan 8.240 nan 0.000 0.441 212 Y N 2.079 122.168 120.300 -0.351 0.000 2.328 212 Y HA 0.579 5.123 4.550 -0.009 0.000 0.337 212 Y C -0.291 175.218 175.900 -0.652 0.000 1.008 212 Y CA -1.184 56.669 58.100 -0.412 0.000 1.129 212 Y CB 0.625 38.709 38.460 -0.627 0.000 1.185 212 Y HN 0.537 nan 8.280 nan 0.000 0.476 213 F N 1.543 121.462 119.950 -0.051 0.000 2.469 213 F HA 0.505 5.026 4.527 -0.009 0.000 0.332 213 F C -0.292 175.483 175.800 -0.041 0.000 1.103 213 F CA -1.389 56.596 58.000 -0.025 0.000 0.979 213 F CB 1.255 40.314 39.000 0.098 0.000 1.137 213 F HN 0.060 nan 8.300 nan 0.000 0.463 214 V N 2.110 122.095 119.914 0.119 0.000 2.479 214 V HA 0.096 4.211 4.120 -0.009 0.000 0.281 214 V C 0.657 176.878 176.094 0.211 0.000 1.031 214 V CA 0.470 62.842 62.300 0.119 0.000 1.038 214 V CB 0.351 32.240 31.823 0.111 0.000 0.981 214 V HN 1.042 nan 8.190 nan 0.000 0.478 215 T N 0.553 115.269 114.554 0.270 0.000 2.959 215 T HA 0.474 4.819 4.350 -0.009 0.000 0.254 215 T C 0.643 175.524 174.700 0.302 0.000 1.003 215 T CA 0.410 62.660 62.100 0.249 0.000 0.950 215 T CB 0.788 69.815 68.868 0.264 0.000 1.090 215 T HN 0.992 nan 8.240 nan 0.000 0.503 216 G N 0.554 109.589 108.800 0.392 0.000 2.660 216 G HA2 0.650 4.604 3.960 -0.009 0.000 0.290 216 G HA3 0.650 4.604 3.960 -0.009 0.000 0.290 216 G C -2.046 173.069 174.900 0.359 0.000 1.432 216 G CA -0.997 44.352 45.100 0.415 0.000 0.807 216 G HN 0.312 nan 8.290 nan 0.000 0.485 217 I N 0.838 121.593 120.570 0.309 0.000 2.436 217 I HA 0.281 4.446 4.170 -0.009 0.000 0.289 217 I C 0.110 176.350 176.117 0.204 0.000 1.010 217 I CA -1.082 60.360 61.300 0.236 0.000 1.098 217 I CB 2.185 40.270 38.000 0.143 0.000 1.266 217 I HN 0.157 nan 8.210 nan 0.000 0.434 218 V N 5.173 125.196 119.914 0.181 0.000 2.509 218 V HA -0.055 4.059 4.120 -0.009 0.000 0.297 218 V C 0.921 176.978 176.094 -0.062 0.000 1.014 218 V CA 0.811 63.063 62.300 -0.079 0.000 1.127 218 V CB 0.857 32.678 31.823 -0.004 0.000 0.925 218 V HN 0.984 nan 8.190 nan 0.000 0.480 219 S N 5.037 120.616 115.700 -0.202 0.000 3.066 219 S HA 0.340 4.804 4.470 -0.009 0.000 0.235 219 S C 0.043 174.720 174.600 0.128 0.000 0.995 219 S CA 0.119 58.375 58.200 0.093 0.000 0.835 219 S CB 0.478 63.762 63.200 0.139 0.000 0.814 219 S HN 0.887 nan 8.310 nan 0.000 0.594 220 W N -0.308 120.833 121.300 -0.264 0.000 2.826 220 W HA 0.628 5.288 4.660 -0.001 0.000 0.410 220 W C -0.593 175.763 176.519 -0.271 0.000 1.128 220 W CA -0.490 56.664 57.345 -0.318 0.000 1.176 220 W CB 0.323 29.493 29.460 -0.483 0.000 1.475 220 W HN 0.560 nan 8.180 nan 0.000 0.588 221 G N 0.139 108.989 108.800 0.082 0.000 2.519 221 G HA2 0.365 4.319 3.960 -0.009 0.000 0.292 221 G HA3 0.365 4.319 3.960 -0.009 0.000 0.292 221 G C -2.080 172.922 174.900 0.170 0.000 1.507 221 G CA -0.969 44.099 45.100 -0.053 0.000 0.806 221 G HN 0.406 nan 8.290 nan 0.000 0.523 222 E N 0.897 121.194 120.200 0.161 0.000 1.936 222 E HA 0.458 4.802 4.350 -0.009 0.000 0.267 222 E C 0.953 177.598 176.600 0.075 0.000 1.076 222 E CA 0.571 57.074 56.400 0.171 0.000 0.870 222 E CB 0.883 30.716 29.700 0.221 0.000 1.093 222 E HN 1.449 nan 8.360 nan 0.000 0.411 223 G N 2.061 110.892 108.800 0.053 0.000 2.642 223 G HA2 -0.274 3.680 3.960 -0.009 0.000 0.231 223 G HA3 -0.274 3.680 3.960 -0.009 0.000 0.231 223 G C -0.462 174.446 174.900 0.013 0.000 1.338 223 G CA -0.450 44.668 45.100 0.030 0.000 0.883 223 G HN 0.600 nan 8.290 nan 0.000 0.570 224 c N -0.232 118.374 118.600 0.011 0.000 2.481 224 c HA 0.832 5.397 4.570 -0.009 0.000 0.324 224 c C 1.186 175.279 174.090 0.004 0.000 1.170 224 c CA 0.882 57.213 56.329 0.003 0.000 1.361 224 c CB 0.394 42.909 42.510 0.009 0.000 1.977 224 c HN 2.693 nan 8.230 nan 0.000 0.459 225 A N 2.172 124.993 122.820 0.002 0.000 2.816 225 A HA -0.246 4.068 4.320 -0.009 0.000 0.270 225 A C 0.653 178.230 177.584 -0.011 0.000 1.413 225 A CA 1.406 53.447 52.037 0.008 0.000 0.866 225 A CB -1.421 17.586 19.000 0.012 0.000 1.032 225 A HN 0.938 nan 8.150 nan 0.000 0.642 226 R N 0.455 120.941 120.500 -0.023 0.000 2.489 226 R HA 0.283 4.617 4.340 -0.009 0.000 0.287 226 R C 0.162 176.422 176.300 -0.068 0.000 1.053 226 R CA -0.184 55.898 56.100 -0.031 0.000 1.036 226 R CB 0.307 30.596 30.300 -0.018 0.000 0.966 226 R HN 0.490 nan 8.270 nan 0.000 0.432 227 K N 2.487 122.854 120.400 -0.055 0.000 2.524 227 K HA -0.014 4.300 4.320 -0.009 0.000 0.279 227 K C 0.857 177.391 176.600 -0.110 0.000 0.993 227 K CA 1.129 57.372 56.287 -0.074 0.000 1.030 227 K CB 0.384 32.859 32.500 -0.041 0.000 0.891 227 K HN 0.962 nan 8.250 nan 0.000 0.488 228 G N 1.871 110.567 108.800 -0.172 0.000 2.168 228 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.263 228 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.263 228 G C -0.243 174.480 174.900 -0.295 0.000 0.977 228 G CA 0.261 45.243 45.100 -0.196 0.000 0.659 228 G HN 0.440 nan 8.290 nan 0.000 0.533 229 K N -0.816 119.353 120.400 -0.386 0.000 2.385 229 K HA 0.738 5.053 4.320 -0.009 0.000 0.248 229 K C -0.796 175.502 176.600 -0.504 0.000 0.955 229 K CA -0.714 55.379 56.287 -0.324 0.000 0.816 229 K CB 1.778 34.211 32.500 -0.111 0.000 1.250 229 K HN 0.163 nan 8.250 nan 0.000 0.434 230 Y N -1.213 119.066 120.300 -0.035 0.000 2.659 230 Y HA 0.529 5.073 4.550 -0.010 0.000 0.333 230 Y C 0.999 176.815 175.900 -0.140 0.000 1.064 230 Y CA -1.086 56.982 58.100 -0.054 0.000 1.141 230 Y CB 1.428 39.861 38.460 -0.046 0.000 1.316 230 Y HN 0.675 nan 8.280 nan 0.000 0.509 231 G N 1.387 110.225 108.800 0.064 0.000 2.372 231 G HA2 0.516 4.470 3.960 -0.009 0.000 0.283 231 G HA3 0.516 4.470 3.960 -0.009 0.000 0.283 231 G C -0.951 173.723 174.900 -0.378 0.000 1.177 231 G CA -0.373 44.617 45.100 -0.184 0.000 0.842 231 G HN 0.312 nan 8.290 nan 0.000 0.503 232 I N 1.490 121.576 120.570 -0.807 0.000 2.377 232 I HA 0.404 4.568 4.170 -0.009 0.000 0.293 232 I C -0.761 174.744 176.117 -1.020 0.000 0.987 232 I CA -1.195 59.544 61.300 -0.934 0.000 1.185 232 I CB 1.009 38.027 38.000 -1.637 0.000 1.341 232 I HN 0.401 nan 8.210 nan 0.000 0.455 233 Y N 2.439 122.282 120.300 -0.761 0.000 2.536 233 Y HA 0.380 4.925 4.550 -0.008 0.000 0.347 233 Y C 0.731 176.379 175.900 -0.419 0.000 1.000 233 Y CA -0.891 56.795 58.100 -0.689 0.000 1.051 233 Y CB 1.840 39.534 38.460 -1.277 0.000 1.259 233 Y HN 0.397 nan 8.280 nan 0.000 0.468 234 T N 2.672 117.244 114.554 0.030 0.000 2.851 234 T HA 0.084 4.429 4.350 -0.009 0.000 0.298 234 T C -0.139 174.756 174.700 0.325 0.000 0.977 234 T CA -0.570 61.634 62.100 0.173 0.000 1.126 234 T CB 0.220 69.175 68.868 0.145 0.000 0.916 234 T HN 0.346 nan 8.240 nan 0.000 0.529 235 K N 3.880 124.524 120.400 0.406 0.000 2.292 235 K HA 0.191 4.506 4.320 -0.009 0.000 0.290 235 K C 1.046 177.859 176.600 0.353 0.000 1.083 235 K CA -0.345 56.203 56.287 0.434 0.000 0.918 235 K CB 0.242 32.903 32.500 0.268 0.000 1.089 235 K HN 0.364 nan 8.250 nan 0.000 0.473 236 V N 3.190 123.301 119.914 0.329 0.000 2.392 236 V HA -0.288 3.827 4.120 -0.009 0.000 0.249 236 V C 2.331 178.563 176.094 0.230 0.000 1.059 236 V CA 2.440 64.929 62.300 0.314 0.000 1.051 236 V CB -0.807 31.171 31.823 0.257 0.000 0.658 236 V HN 0.969 nan 8.190 nan 0.000 0.455 237 T N -0.931 113.685 114.554 0.104 0.000 2.849 237 T HA -0.156 4.189 4.350 -0.009 0.000 0.270 237 T C 1.735 176.422 174.700 -0.022 0.000 1.066 237 T CA 1.393 63.510 62.100 0.028 0.000 1.130 237 T CB -0.452 68.381 68.868 -0.057 0.000 0.864 237 T HN 0.503 nan 8.240 nan 0.000 0.481 238 A N 0.022 122.780 122.820 -0.104 0.000 2.167 238 A HA 0.400 4.714 4.320 -0.009 0.000 0.214 238 A C 1.197 178.416 177.584 -0.608 0.000 1.151 238 A CA 0.259 52.058 52.037 -0.397 0.000 0.735 238 A CB -0.572 18.062 19.000 -0.610 0.000 0.802 238 A HN 0.578 nan 8.150 nan 0.000 0.467 239 F N -1.487 118.545 119.950 0.136 0.000 2.775 239 F HA 0.324 4.845 4.527 -0.010 0.000 0.313 239 F C 1.196 177.169 175.800 0.288 0.000 1.121 239 F CA -0.528 57.611 58.000 0.232 0.000 1.206 239 F CB -0.091 39.024 39.000 0.192 0.000 1.052 239 F HN 0.014 nan 8.300 nan 0.000 0.524 240 L N 0.058 121.460 121.223 0.299 0.000 2.042 240 L HA -0.250 4.085 4.340 -0.009 0.000 0.210 240 L C 2.306 179.313 176.870 0.227 0.000 1.076 240 L CA 1.698 56.682 54.840 0.240 0.000 0.749 240 L CB -0.450 41.698 42.059 0.148 0.000 0.893 240 L HN 0.144 nan 8.230 nan 0.000 0.432 241 K N -1.138 119.391 120.400 0.216 0.000 2.057 241 K HA -0.236 4.078 4.320 -0.009 0.000 0.206 241 K C 1.927 178.663 176.600 0.227 0.000 1.050 241 K CA 1.784 58.177 56.287 0.177 0.000 0.935 241 K CB -0.321 32.270 32.500 0.152 0.000 0.715 241 K HN 0.303 nan 8.250 nan 0.000 0.439 242 W N 1.813 123.218 121.300 0.175 0.000 2.358 242 W HA -0.128 4.526 4.660 -0.009 0.000 0.303 242 W C 1.567 178.162 176.519 0.128 0.000 1.208 242 W CA 1.283 58.740 57.345 0.188 0.000 1.274 242 W CB -0.068 29.617 29.460 0.374 0.000 1.138 242 W HN -0.079 nan 8.180 nan 0.000 0.515 243 I N 0.237 121.067 120.570 0.433 0.000 2.202 243 I HA -0.292 3.873 4.170 -0.009 0.000 0.242 243 I C 2.165 178.255 176.117 -0.044 0.000 1.091 243 I CA 2.076 63.502 61.300 0.211 0.000 1.368 243 I CB -0.784 37.394 38.000 0.298 0.000 1.058 243 I HN -0.062 nan 8.210 nan 0.000 0.410 244 D N 0.816 121.219 120.400 0.006 0.000 2.123 244 D HA -0.254 4.381 4.640 -0.009 0.000 0.196 244 D C 2.303 178.522 176.300 -0.135 0.000 0.992 244 D CA 1.397 55.363 54.000 -0.057 0.000 0.833 244 D CB -0.009 40.790 40.800 -0.001 0.000 0.954 244 D HN 0.053 nan 8.370 nan 0.000 0.455 245 R N -0.356 120.056 120.500 -0.146 0.000 2.081 245 R HA -0.059 4.276 4.340 -0.009 0.000 0.235 245 R C 2.150 178.261 176.300 -0.314 0.000 1.131 245 R CA 1.580 57.556 56.100 -0.205 0.000 0.960 245 R CB -0.118 30.056 30.300 -0.209 0.000 0.856 245 R HN 0.073 nan 8.270 nan 0.000 0.436 246 S N 0.266 115.685 115.700 -0.468 0.000 2.423 246 S HA -0.045 4.420 4.470 -0.009 0.000 0.231 246 S C 1.438 175.800 174.600 -0.397 0.000 1.014 246 S CA 0.963 58.866 58.200 -0.496 0.000 0.965 246 S CB 0.050 62.823 63.200 -0.712 0.000 0.785 246 S HN 0.338 nan 8.310 nan 0.000 0.495 247 M N 0.836 120.130 119.600 -0.509 0.000 2.639 247 M HA 0.153 4.628 4.480 -0.009 0.000 0.220 247 M C 0.172 176.234 176.300 -0.397 0.000 1.155 247 M CA 0.549 55.312 55.300 -0.896 0.000 1.003 247 M CB 0.154 32.246 32.600 -0.846 0.000 1.725 247 M HN -0.108 nan 8.290 nan 0.000 0.489 248 K N 0.424 120.702 120.400 -0.205 0.000 2.895 248 K HA 0.204 4.519 4.320 -0.009 0.000 0.200 248 K C -0.405 176.160 176.600 -0.059 0.000 1.133 248 K CA 0.059 56.294 56.287 -0.086 0.000 1.060 248 K CB 0.590 33.038 32.500 -0.086 0.000 0.735 248 K HN 0.079 nan 8.250 nan 0.000 0.451 249 T N 1.361 115.894 114.554 -0.036 0.000 2.923 249 T HA -0.201 4.143 4.350 -0.009 0.000 0.463 249 T C -0.259 174.400 174.700 -0.069 0.000 0.780 249 T CA 1.252 63.333 62.100 -0.032 0.000 2.436 249 T CB -0.759 68.095 68.868 -0.023 0.000 1.675 249 T HN 0.631 nan 8.240 nan 0.000 0.598 250 R N 0.000 120.437 120.500 -0.105 0.000 2.786 250 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 250 R CA 0.000 56.024 56.100 -0.126 0.000 0.921 250 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535