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 1hdm_1_A DATA FIRST_RESID 13 DATA SEQUENCE LQNHTFLHTV YcQDGSPSVG LSEAYDEDQL FFFDFSQNTR VPRLPEFADW DATA SEQUENCE AQEQGDAILF DKEFcEWMIQ QIPKLDGKIP VSRGFPIAEV FTLKPLEFGK DATA SEQUENCE PNTLVcFVSN LFPPMLTVNW HDHSVPVEGF GPTFVSAVDG LSFQAFSYLN DATA SEQUENCE FTPEPSDIFS cIVTHEPDRY TAIAYWVPRN ALPS 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.851 176.870 -0.032 0.000 1.165 13 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 13 L CB 0.000 42.060 42.059 0.002 0.000 0.961 14 Q N 1.552 121.318 119.800 -0.057 0.000 2.368 14 Q HA 0.556 4.895 4.340 -0.000 0.000 0.237 14 Q C -0.325 175.510 176.000 -0.275 0.000 0.987 14 Q CA -0.507 55.194 55.803 -0.171 0.000 0.896 14 Q CB 0.931 29.533 28.738 -0.227 0.000 1.241 14 Q HN 0.375 nan 8.270 nan 0.000 0.485 15 N N 0.595 119.112 118.700 -0.304 0.000 2.421 15 N HA 0.341 5.081 4.740 -0.000 0.000 0.285 15 N C -1.413 173.864 175.510 -0.388 0.000 1.027 15 N CA -0.469 52.437 53.050 -0.239 0.000 0.918 15 N CB 1.036 39.458 38.487 -0.108 0.000 1.152 15 N HN 0.487 nan 8.380 nan 0.000 0.485 16 H N -1.424 117.643 119.070 -0.006 0.000 2.679 16 H HA 0.557 5.113 4.556 -0.000 0.000 0.367 16 H C -0.094 175.217 175.328 -0.028 0.000 1.162 16 H CA -0.824 55.184 56.048 -0.066 0.000 1.181 16 H CB 1.555 31.282 29.762 -0.058 0.000 1.693 16 H HN 0.441 nan 8.280 nan 0.000 0.538 17 T N -0.549 114.038 114.554 0.055 0.000 2.823 17 T HA 0.448 4.798 4.350 -0.000 0.000 0.279 17 T C -0.921 173.860 174.700 0.135 0.000 0.998 17 T CA -0.840 61.308 62.100 0.081 0.000 0.994 17 T CB 0.838 69.720 68.868 0.024 0.000 0.960 17 T HN 0.398 nan 8.240 nan 0.000 0.448 18 F N 4.095 124.082 119.950 0.062 0.000 2.402 18 F HA 0.674 5.200 4.527 -0.000 0.000 0.355 18 F C -1.261 174.604 175.800 0.108 0.000 1.123 18 F CA -1.651 56.409 58.000 0.101 0.000 1.021 18 F CB 1.116 40.183 39.000 0.111 0.000 1.160 18 F HN 0.627 nan 8.300 nan 0.000 0.451 19 L N 7.054 128.016 121.223 -0.435 0.000 2.295 19 L HA 0.401 4.741 4.340 -0.000 0.000 0.285 19 L C -1.223 175.394 176.870 -0.421 0.000 1.035 19 L CA -0.244 54.424 54.840 -0.287 0.000 0.806 19 L CB 0.844 42.826 42.059 -0.129 0.000 1.214 19 L HN 0.685 nan 8.230 nan 0.000 0.426 20 H N 3.747 122.677 119.070 -0.232 0.000 2.854 20 H HA 0.379 4.935 4.556 -0.000 0.000 0.275 20 H C -1.396 173.968 175.328 0.060 0.000 1.198 20 H CA -0.369 55.628 56.048 -0.085 0.000 1.489 20 H CB 0.778 30.576 29.762 0.060 0.000 1.519 20 H HN 0.643 nan 8.280 nan 0.000 0.503 21 T N 5.206 119.764 114.554 0.007 0.000 2.801 21 T HA 0.219 4.569 4.350 -0.000 0.000 0.306 21 T C 0.223 175.056 174.700 0.222 0.000 1.020 21 T CA -0.512 61.678 62.100 0.150 0.000 0.948 21 T CB 1.201 70.176 68.868 0.178 0.000 0.962 21 T HN 0.227 nan 8.240 nan 0.000 0.465 22 V N 5.785 125.817 119.914 0.198 0.000 2.432 22 V HA 0.529 4.648 4.120 -0.000 0.000 0.275 22 V C -0.512 175.726 176.094 0.240 0.000 1.043 22 V CA -0.657 61.730 62.300 0.144 0.000 0.925 22 V CB -0.181 31.726 31.823 0.140 0.000 0.985 22 V HN 0.871 nan 8.190 nan 0.000 0.466 23 Y N 3.288 123.674 120.300 0.143 0.000 2.588 23 Y HA 0.874 5.424 4.550 -0.000 0.000 0.343 23 Y C -0.293 175.628 175.900 0.033 0.000 1.065 23 Y CA -1.467 56.717 58.100 0.141 0.000 1.038 23 Y CB 1.407 40.040 38.460 0.288 0.000 1.297 23 Y HN 0.712 nan 8.280 nan 0.000 0.467 24 c N 0.774 119.436 118.600 0.103 0.000 3.288 24 c HA 0.945 5.515 4.570 -0.000 0.000 0.318 24 c C -1.277 172.806 174.090 -0.012 0.000 1.356 24 c CA -0.507 55.789 56.329 -0.055 0.000 1.359 24 c CB 1.468 43.902 42.510 -0.126 0.000 1.688 24 c HN 1.322 nan 8.230 nan 0.000 0.467 25 Q N -0.214 119.544 119.800 -0.071 0.000 2.737 25 Q HA 0.490 4.830 4.340 -0.000 0.000 0.307 25 Q C -1.937 174.003 176.000 -0.100 0.000 0.905 25 Q CA -0.531 55.218 55.803 -0.090 0.000 0.753 25 Q CB 1.170 29.830 28.738 -0.130 0.000 1.463 25 Q HN 0.657 nan 8.270 nan 0.000 0.455 26 D N 0.385 120.725 120.400 -0.101 0.000 2.468 26 D HA 0.486 5.125 4.640 -0.000 0.000 0.218 26 D C -0.182 176.058 176.300 -0.099 0.000 1.155 26 D CA 0.921 54.865 54.000 -0.094 0.000 0.924 26 D CB 0.758 41.507 40.800 -0.085 0.000 1.029 26 D HN 0.774 nan 8.370 nan 0.000 0.515 27 G N 0.392 109.135 108.800 -0.095 0.000 2.369 27 G HA2 0.007 3.967 3.960 -0.000 0.000 0.307 27 G HA3 0.007 3.967 3.960 -0.000 0.000 0.307 27 G C -1.128 173.720 174.900 -0.087 0.000 1.327 27 G CA -0.826 44.217 45.100 -0.094 0.000 0.963 27 G HN 0.178 nan 8.290 nan 0.000 0.590 28 S N 1.459 117.112 115.700 -0.078 0.000 2.462 28 S HA 0.750 5.220 4.470 -0.000 0.000 0.294 28 S C -2.236 172.330 174.600 -0.057 0.000 1.144 28 S CA -0.876 57.288 58.200 -0.060 0.000 1.088 28 S CB 1.386 64.558 63.200 -0.047 0.000 1.009 28 S HN 0.559 nan 8.310 nan 0.000 0.484 29 P HA 0.175 nan 4.420 nan 0.000 0.276 29 P C 0.577 177.836 177.300 -0.069 0.000 1.230 29 P CA -0.314 62.772 63.100 -0.024 0.000 0.776 29 P CB 0.850 32.566 31.700 0.028 0.000 0.888 30 S N 2.365 118.010 115.700 -0.091 0.000 2.399 30 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 30 S C 0.695 175.184 174.600 -0.186 0.000 1.022 30 S CA 0.887 59.014 58.200 -0.122 0.000 0.983 30 S CB -0.365 62.767 63.200 -0.114 0.000 0.803 30 S HN 0.418 nan 8.310 nan 0.000 0.480 31 V N -0.468 119.282 119.914 -0.272 0.000 2.932 31 V HA 0.761 4.881 4.120 -0.000 0.000 0.307 31 V C -0.385 175.380 176.094 -0.548 0.000 1.147 31 V CA 0.199 62.219 62.300 -0.466 0.000 0.951 31 V CB 1.532 32.978 31.823 -0.628 0.000 1.031 31 V HN 0.574 nan 8.190 nan 0.000 0.426 32 G N 3.886 112.237 108.800 -0.747 0.000 2.690 32 G HA2 0.745 4.705 3.960 -0.000 0.000 0.291 32 G HA3 0.745 4.705 3.960 -0.000 0.000 0.291 32 G C -2.214 172.465 174.900 -0.369 0.000 1.403 32 G CA -0.638 44.168 45.100 -0.489 0.000 0.864 32 G HN 1.369 nan 8.290 nan 0.000 0.480 33 L N 0.206 121.567 121.223 0.230 0.000 2.464 33 L HA 0.865 5.205 4.340 -0.000 0.000 0.266 33 L C -0.688 176.385 176.870 0.337 0.000 0.965 33 L CA -0.508 54.461 54.840 0.216 0.000 0.833 33 L CB 2.227 44.385 42.059 0.164 0.000 1.296 33 L HN 0.600 nan 8.230 nan 0.000 0.405 34 S N 3.043 118.919 115.700 0.293 0.000 2.538 34 S HA 0.747 5.216 4.470 -0.000 0.000 0.288 34 S C -1.438 173.236 174.600 0.124 0.000 1.108 34 S CA -0.521 57.865 58.200 0.310 0.000 0.971 34 S CB 1.281 64.719 63.200 0.397 0.000 1.041 34 S HN 0.733 nan 8.310 nan 0.000 0.483 35 E N 1.529 121.815 120.200 0.143 0.000 2.248 35 E HA 0.718 5.067 4.350 -0.000 0.000 0.267 35 E C -1.082 175.506 176.600 -0.020 0.000 0.877 35 E CA -0.980 55.410 56.400 -0.016 0.000 0.759 35 E CB 2.062 31.847 29.700 0.141 0.000 1.182 35 E HN 0.603 nan 8.360 nan 0.000 0.418 36 A N 2.264 124.984 122.820 -0.166 0.000 2.498 36 A HA 0.501 4.821 4.320 -0.000 0.000 0.298 36 A C -1.987 175.590 177.584 -0.012 0.000 1.075 36 A CA -0.664 51.342 52.037 -0.052 0.000 0.714 36 A CB 1.094 20.091 19.000 -0.004 0.000 1.299 36 A HN 0.662 nan 8.150 nan 0.000 0.407 37 Y N 2.299 122.569 120.300 -0.049 0.000 2.369 37 Y HA 0.465 5.014 4.550 -0.000 0.000 0.337 37 Y C 0.328 176.236 175.900 0.013 0.000 0.961 37 Y CA 0.032 58.136 58.100 0.008 0.000 1.186 37 Y CB 0.231 38.660 38.460 -0.052 0.000 1.139 37 Y HN 1.011 nan 8.280 nan 0.000 0.494 38 D N 2.245 122.432 120.400 -0.355 0.000 3.955 38 D HA -0.310 4.330 4.640 -0.000 0.000 0.142 38 D C 0.776 177.012 176.300 -0.107 0.000 0.877 38 D CA 2.043 55.866 54.000 -0.294 0.000 1.100 38 D CB -0.370 40.154 40.800 -0.460 0.000 0.533 38 D HN 0.837 nan 8.370 nan 0.000 0.546 39 E N 1.083 121.249 120.200 -0.057 0.000 2.474 39 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 39 E C -0.226 176.410 176.600 0.060 0.000 1.039 39 E CA 0.209 56.617 56.400 0.013 0.000 0.881 39 E CB 0.389 30.103 29.700 0.024 0.000 0.970 39 E HN 0.355 nan 8.360 nan 0.000 0.486 40 D N 2.325 122.765 120.400 0.067 0.000 2.198 40 D HA 0.080 4.720 4.640 -0.000 0.000 0.245 40 D C -0.289 176.060 176.300 0.082 0.000 1.079 40 D CA -0.196 53.857 54.000 0.089 0.000 0.854 40 D CB 1.674 42.540 40.800 0.110 0.000 1.148 40 D HN -0.014 nan 8.370 nan 0.000 0.456 41 Q N 2.326 122.178 119.800 0.086 0.000 2.330 41 Q HA 0.055 4.395 4.340 -0.000 0.000 0.279 41 Q C 0.317 176.317 176.000 -0.000 0.000 1.024 41 Q CA 0.105 55.959 55.803 0.084 0.000 0.900 41 Q CB 0.989 29.818 28.738 0.151 0.000 1.221 41 Q HN 0.549 nan 8.270 nan 0.000 0.396 42 L N 3.271 124.434 121.223 -0.100 0.000 2.356 42 L HA 0.278 4.618 4.340 -0.000 0.000 0.193 42 L C -0.312 176.187 176.870 -0.619 0.000 1.087 42 L CA 0.302 54.833 54.840 -0.515 0.000 0.817 42 L CB 0.434 42.179 42.059 -0.522 0.000 1.035 42 L HN 0.558 nan 8.230 nan 0.000 0.482 43 F N -1.597 118.447 119.950 0.158 0.000 2.643 43 F HA 0.450 4.976 4.527 -0.000 0.000 0.314 43 F C -0.763 175.189 175.800 0.254 0.000 1.096 43 F CA -1.162 56.930 58.000 0.154 0.000 0.953 43 F CB 1.701 40.764 39.000 0.106 0.000 1.345 43 F HN -0.203 nan 8.300 nan 0.000 0.468 44 F N 0.061 120.251 119.950 0.401 0.000 2.569 44 F HA 0.688 5.215 4.527 -0.000 0.000 0.312 44 F C -1.694 174.268 175.800 0.270 0.000 1.109 44 F CA -1.712 56.488 58.000 0.334 0.000 0.919 44 F CB 1.123 40.324 39.000 0.335 0.000 1.211 44 F HN 0.330 nan 8.300 nan 0.000 0.446 45 F N 3.396 123.443 119.950 0.163 0.000 2.411 45 F HA 0.301 4.828 4.527 -0.000 0.000 0.355 45 F C 0.083 175.814 175.800 -0.114 0.000 1.117 45 F CA -0.331 57.574 58.000 -0.157 0.000 1.139 45 F CB 0.484 39.253 39.000 -0.386 0.000 1.120 45 F HN 0.667 nan 8.300 nan 0.000 0.493 46 D N 5.542 125.597 120.400 -0.574 0.000 2.365 46 D HA 0.045 4.685 4.640 -0.000 0.000 0.237 46 D C 0.245 176.315 176.300 -0.385 0.000 1.190 46 D CA 0.002 53.865 54.000 -0.228 0.000 0.867 46 D CB 0.085 40.771 40.800 -0.190 0.000 1.050 46 D HN 0.436 nan 8.370 nan 0.000 0.491 47 F N 1.845 121.857 119.950 0.104 0.000 2.804 47 F HA 0.015 4.542 4.527 -0.000 0.000 0.303 47 F C 2.117 177.971 175.800 0.090 0.000 1.154 47 F CA 0.039 58.146 58.000 0.179 0.000 1.401 47 F CB 0.294 39.419 39.000 0.208 0.000 1.106 47 F HN 0.286 nan 8.300 nan 0.000 0.568 48 S N -1.021 114.764 115.700 0.142 0.000 2.398 48 S HA -0.078 4.392 4.470 -0.000 0.000 0.220 48 S C 1.680 176.301 174.600 0.035 0.000 1.046 48 S CA 0.253 58.509 58.200 0.095 0.000 0.953 48 S CB -0.203 63.039 63.200 0.072 0.000 0.856 48 S HN 0.178 nan 8.310 nan 0.000 0.506 49 Q N 1.561 121.343 119.800 -0.030 0.000 2.435 49 Q HA 0.250 4.589 4.340 -0.000 0.000 0.207 49 Q C -0.309 175.621 176.000 -0.116 0.000 0.956 49 Q CA 0.083 55.845 55.803 -0.067 0.000 0.917 49 Q CB -0.349 28.331 28.738 -0.096 0.000 0.997 49 Q HN 0.345 nan 8.270 nan 0.000 0.497 50 N N 0.258 118.852 118.700 -0.177 0.000 2.708 50 N HA -0.164 4.576 4.740 -0.000 0.000 0.255 50 N C -1.052 174.203 175.510 -0.425 0.000 1.046 50 N CA 1.294 54.224 53.050 -0.200 0.000 0.715 50 N CB -1.039 37.494 38.487 0.076 0.000 0.895 50 N HN 0.272 nan 8.380 nan 0.000 0.545 51 T N -0.661 113.333 114.554 -0.933 0.000 2.843 51 T HA 0.441 4.791 4.350 -0.000 0.000 0.302 51 T C -0.519 173.541 174.700 -1.066 0.000 1.232 51 T CA -0.627 61.025 62.100 -0.747 0.000 1.009 51 T CB 1.536 70.188 68.868 -0.361 0.000 1.254 51 T HN 0.206 nan 8.240 nan 0.000 0.504 52 R N 1.561 121.728 120.500 -0.556 0.000 2.410 52 R HA 0.637 4.976 4.340 -0.000 0.000 0.288 52 R C -0.944 175.158 176.300 -0.330 0.000 1.051 52 R CA -0.549 55.323 56.100 -0.380 0.000 1.021 52 R CB 1.206 31.330 30.300 -0.294 0.000 1.032 52 R HN 0.373 nan 8.270 nan 0.000 0.481 53 V N 5.521 125.177 119.914 -0.430 0.000 2.448 53 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 53 V C -2.079 173.966 176.094 -0.082 0.000 1.025 53 V CA -2.161 59.880 62.300 -0.431 0.000 0.859 53 V CB 1.730 32.945 31.823 -1.013 0.000 0.988 53 V HN 0.739 nan 8.190 nan 0.000 0.431 54 P HA 0.218 nan 4.420 nan 0.000 0.275 54 P C 0.117 177.493 177.300 0.127 0.000 1.227 54 P CA -0.389 62.850 63.100 0.231 0.000 0.781 54 P CB 1.477 33.317 31.700 0.234 0.000 0.906 55 R N 2.764 123.322 120.500 0.097 0.000 2.090 55 R HA 0.057 4.397 4.340 -0.000 0.000 0.228 55 R C 0.219 176.414 176.300 -0.175 0.000 1.110 55 R CA 1.631 57.696 56.100 -0.058 0.000 0.973 55 R CB -0.737 29.532 30.300 -0.051 0.000 0.869 55 R HN 0.380 nan 8.270 nan 0.000 0.440 56 L N -0.175 120.944 121.223 -0.172 0.000 2.354 56 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 56 L C -1.889 174.756 176.870 -0.375 0.000 1.008 56 L CA -2.629 51.971 54.840 -0.400 0.000 0.819 56 L CB 2.131 43.740 42.059 -0.750 0.000 1.339 56 L HN -0.108 nan 8.230 nan 0.000 0.420 57 P HA -0.184 nan 4.420 nan 0.000 0.216 57 P C 0.970 178.109 177.300 -0.268 0.000 1.150 57 P CA 1.087 64.058 63.100 -0.215 0.000 0.843 57 P CB 0.160 31.756 31.700 -0.173 0.000 0.787 58 E N -0.631 119.324 120.200 -0.409 0.000 2.409 58 E HA -0.143 4.206 4.350 -0.000 0.000 0.198 58 E C 1.163 177.624 176.600 -0.232 0.000 1.024 58 E CA 0.878 57.068 56.400 -0.351 0.000 0.861 58 E CB -0.972 28.522 29.700 -0.343 0.000 0.788 58 E HN 0.356 nan 8.360 nan 0.000 0.521 59 F N 0.526 120.425 119.950 -0.086 0.000 2.746 59 F HA 0.353 4.880 4.527 -0.000 0.000 0.297 59 F C 2.495 178.297 175.800 0.003 0.000 1.113 59 F CA -0.172 57.849 58.000 0.036 0.000 1.367 59 F CB 0.230 39.192 39.000 -0.063 0.000 1.111 59 F HN 0.044 nan 8.300 nan 0.000 0.590 60 A N 0.428 123.265 122.820 0.029 0.000 2.042 60 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 60 A C 1.776 179.275 177.584 -0.140 0.000 1.167 60 A CA 2.159 54.192 52.037 -0.005 0.000 0.649 60 A CB -0.640 18.314 19.000 -0.077 0.000 0.809 60 A HN 0.222 nan 8.150 nan 0.000 0.457 61 D N -1.533 118.586 120.400 -0.468 0.000 2.264 61 D HA -0.094 4.545 4.640 -0.000 0.000 0.208 61 D C 0.984 176.938 176.300 -0.577 0.000 0.966 61 D CA 0.771 54.365 54.000 -0.677 0.000 0.864 61 D CB -0.067 40.066 40.800 -1.112 0.000 0.933 61 D HN 0.804 nan 8.370 nan 0.000 0.499 62 W N -0.342 121.063 121.300 0.175 0.000 2.818 62 W HA 0.516 5.176 4.660 -0.000 0.000 0.403 62 W C 0.983 177.448 176.519 -0.090 0.000 0.991 62 W CA -0.529 56.872 57.345 0.093 0.000 1.925 62 W CB -0.527 29.035 29.460 0.170 0.000 1.166 62 W HN -0.107 nan 8.180 nan 0.000 0.605 63 A N 0.281 123.133 122.820 0.053 0.000 2.251 63 A HA 0.025 4.344 4.320 -0.000 0.000 0.209 63 A C 1.458 178.955 177.584 -0.144 0.000 1.187 63 A CA 0.782 52.700 52.037 -0.200 0.000 0.823 63 A CB -0.000 19.010 19.000 0.017 0.000 0.846 63 A HN 0.109 nan 8.150 nan 0.000 0.486 64 Q N 0.249 120.012 119.800 -0.062 0.000 2.188 64 Q HA 0.168 4.507 4.340 -0.000 0.000 0.212 64 Q C -0.044 175.948 176.000 -0.013 0.000 0.846 64 Q CA -0.157 55.622 55.803 -0.041 0.000 0.989 64 Q CB 0.385 29.105 28.738 -0.030 0.000 1.114 64 Q HN 0.394 nan 8.270 nan 0.000 0.488 65 E N 0.782 120.972 120.200 -0.016 0.000 2.480 65 E HA -0.089 4.261 4.350 -0.000 0.000 0.258 65 E C 0.114 176.722 176.600 0.014 0.000 0.984 65 E CA 0.365 56.769 56.400 0.006 0.000 0.930 65 E CB 1.014 30.710 29.700 -0.008 0.000 0.936 65 E HN 0.089 nan 8.360 nan 0.000 0.466 66 Q N 2.265 122.076 119.800 0.018 0.000 2.280 66 Q HA 0.239 4.579 4.340 -0.000 0.000 0.228 66 Q C 1.382 177.394 176.000 0.019 0.000 0.857 66 Q CA 0.761 56.578 55.803 0.024 0.000 0.939 66 Q CB 0.531 29.281 28.738 0.021 0.000 1.114 66 Q HN 0.637 nan 8.270 nan 0.000 0.514 67 G N -0.077 108.728 108.800 0.008 0.000 2.882 67 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.206 67 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.206 67 G C -0.074 174.824 174.900 -0.003 0.000 1.155 67 G CA 0.017 45.117 45.100 -0.001 0.000 0.800 67 G HN 0.088 nan 8.290 nan 0.000 0.524 68 D N 0.003 120.409 120.400 0.010 0.000 2.373 68 D HA 0.475 5.115 4.640 -0.000 0.000 0.227 68 D C 1.065 177.380 176.300 0.025 0.000 1.091 68 D CA 0.588 54.596 54.000 0.015 0.000 0.840 68 D CB 1.445 42.267 40.800 0.037 0.000 1.060 68 D HN 0.134 nan 8.370 nan 0.000 0.502 69 A N 3.505 126.356 122.820 0.052 0.000 2.079 69 A HA -0.333 3.987 4.320 -0.000 0.000 0.230 69 A C 1.800 179.469 177.584 0.141 0.000 0.537 69 A CA 1.457 53.529 52.037 0.059 0.000 1.134 69 A CB -1.790 17.206 19.000 -0.008 0.000 1.423 69 A HN 0.595 nan 8.150 nan 0.000 0.706 70 I N -0.823 119.807 120.570 0.101 0.000 2.179 70 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 70 I C 2.316 178.503 176.117 0.117 0.000 1.088 70 I CA 1.823 63.181 61.300 0.095 0.000 1.357 70 I CB -0.264 37.691 38.000 -0.074 0.000 1.051 70 I HN 0.617 nan 8.210 nan 0.000 0.409 71 L N 0.436 121.726 121.223 0.112 0.000 2.013 71 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 71 L C 2.331 179.284 176.870 0.138 0.000 1.073 71 L CA 1.909 56.823 54.840 0.123 0.000 0.753 71 L CB -0.822 41.306 42.059 0.115 0.000 0.890 71 L HN 0.221 nan 8.230 nan 0.000 0.432 72 F N 0.290 120.269 119.950 0.049 0.000 2.102 72 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 72 F C 2.140 178.000 175.800 0.100 0.000 1.105 72 F CA 2.049 60.079 58.000 0.051 0.000 1.239 72 F CB -0.348 38.660 39.000 0.013 0.000 0.991 72 F HN 0.182 nan 8.300 nan 0.000 0.474 73 D N 0.485 121.087 120.400 0.337 0.000 2.097 73 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 73 D C 2.247 178.629 176.300 0.137 0.000 0.989 73 D CA 1.106 55.274 54.000 0.280 0.000 0.827 73 D CB -0.429 40.550 40.800 0.300 0.000 0.966 73 D HN 0.223 nan 8.370 nan 0.000 0.456 74 K N 0.925 121.377 120.400 0.086 0.000 2.009 74 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 74 K C 1.948 178.525 176.600 -0.039 0.000 1.049 74 K CA 1.300 57.583 56.287 -0.007 0.000 0.929 74 K CB -0.140 32.364 32.500 0.007 0.000 0.714 74 K HN 0.152 nan 8.250 nan 0.000 0.440 75 E N -0.613 119.565 120.200 -0.037 0.000 2.085 75 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 75 E C 1.898 178.479 176.600 -0.031 0.000 0.994 75 E CA 1.331 57.700 56.400 -0.052 0.000 0.801 75 E CB -0.210 29.440 29.700 -0.084 0.000 0.743 75 E HN 0.269 nan 8.360 nan 0.000 0.453 76 F N 0.668 120.468 119.950 -0.249 0.000 2.186 76 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 76 F C 2.330 178.166 175.800 0.060 0.000 1.090 76 F CA 1.023 58.917 58.000 -0.176 0.000 1.307 76 F CB -0.611 38.181 39.000 -0.346 0.000 1.019 76 F HN 0.101 nan 8.300 nan 0.000 0.489 77 c N 1.275 119.846 118.600 -0.049 0.000 2.413 77 c HA -0.196 4.374 4.570 -0.000 0.000 0.277 77 c C 2.759 176.770 174.090 -0.132 0.000 1.228 77 c CA 1.917 58.191 56.329 -0.093 0.000 1.731 77 c CB -1.267 41.238 42.510 -0.009 0.000 2.042 77 c HN 0.604 nan 8.230 nan 0.000 0.468 78 E N -1.128 119.015 120.200 -0.095 0.000 2.110 78 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 78 E C 1.867 178.418 176.600 -0.081 0.000 0.988 78 E CA 1.554 57.898 56.400 -0.094 0.000 0.804 78 E CB -0.496 29.156 29.700 -0.081 0.000 0.745 78 E HN 0.913 nan 8.360 nan 0.000 0.458 79 W N 1.711 122.865 121.300 -0.243 0.000 2.338 79 W HA -0.177 4.483 4.660 -0.000 0.000 0.304 79 W C 2.051 178.410 176.519 -0.266 0.000 1.212 79 W CA 1.588 58.795 57.345 -0.231 0.000 1.264 79 W CB -0.089 29.231 29.460 -0.234 0.000 1.142 79 W HN -0.064 nan 8.180 nan 0.000 0.512 80 M N -0.282 119.135 119.600 -0.306 0.000 2.086 80 M HA -0.256 4.224 4.480 -0.000 0.000 0.261 80 M C 1.928 178.012 176.300 -0.359 0.000 1.067 80 M CA 1.434 56.478 55.300 -0.426 0.000 1.116 80 M CB -0.807 31.617 32.600 -0.293 0.000 1.348 80 M HN -0.055 nan 8.290 nan 0.000 0.407 81 I N 0.228 120.650 120.570 -0.247 0.000 2.286 81 I HA -0.260 3.909 4.170 -0.000 0.000 0.248 81 I C 2.226 178.211 176.117 -0.220 0.000 1.115 81 I CA 1.779 62.965 61.300 -0.190 0.000 1.392 81 I CB -1.146 36.771 38.000 -0.139 0.000 1.065 81 I HN 0.356 nan 8.210 nan 0.000 0.418 82 Q N -0.431 119.208 119.800 -0.269 0.000 2.163 82 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 82 Q C 2.248 178.038 176.000 -0.349 0.000 0.954 82 Q CA 1.020 56.667 55.803 -0.260 0.000 0.851 82 Q CB 0.102 28.714 28.738 -0.210 0.000 0.928 82 Q HN 0.390 nan 8.270 nan 0.000 0.459 83 Q N -0.444 118.997 119.800 -0.598 0.000 2.200 83 Q HA 0.086 4.425 4.340 -0.000 0.000 0.197 83 Q C 0.983 176.687 176.000 -0.493 0.000 0.953 83 Q CA 0.608 56.013 55.803 -0.664 0.000 0.851 83 Q CB 0.260 28.233 28.738 -1.274 0.000 0.938 83 Q HN 0.291 nan 8.270 nan 0.000 0.488 84 I N 2.732 122.991 120.570 -0.517 0.000 3.607 84 I HA 0.016 4.186 4.170 -0.000 0.000 0.303 84 I C -1.641 174.362 176.117 -0.190 0.000 1.261 84 I CA -1.574 59.548 61.300 -0.296 0.000 1.215 84 I CB -1.889 35.969 38.000 -0.238 0.000 1.043 84 I HN 0.033 nan 8.210 nan 0.000 0.465 85 P HA -0.338 nan 4.420 nan 0.000 0.211 85 P C 1.380 178.634 177.300 -0.076 0.000 0.997 85 P CA 1.886 64.930 63.100 -0.092 0.000 0.885 85 P CB -0.212 31.426 31.700 -0.103 0.000 0.581 86 K N -1.544 118.805 120.400 -0.085 0.000 2.296 86 K HA 0.095 4.415 4.320 -0.000 0.000 0.200 86 K C 1.950 178.523 176.600 -0.046 0.000 1.048 86 K CA 0.750 56.999 56.287 -0.062 0.000 0.966 86 K CB -0.225 32.234 32.500 -0.067 0.000 0.754 86 K HN 0.218 nan 8.250 nan 0.000 0.466 87 L N 0.159 121.353 121.223 -0.049 0.000 2.416 87 L HA 0.034 4.373 4.340 -0.000 0.000 0.216 87 L C 0.425 177.279 176.870 -0.027 0.000 1.098 87 L CA 0.005 54.826 54.840 -0.032 0.000 0.840 87 L CB -0.041 42.000 42.059 -0.029 0.000 0.981 87 L HN 0.200 nan 8.230 nan 0.000 0.462 88 D N 1.042 121.421 120.400 -0.036 0.000 2.586 88 D HA -0.016 4.623 4.640 -0.000 0.000 0.234 88 D C 1.230 177.517 176.300 -0.023 0.000 1.132 88 D CA 1.554 55.536 54.000 -0.030 0.000 0.860 88 D CB 0.948 41.724 40.800 -0.039 0.000 1.159 88 D HN 0.403 nan 8.370 nan 0.000 0.490 89 G N 3.976 112.767 108.800 -0.016 0.000 2.189 89 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 89 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 89 G C 1.299 176.193 174.900 -0.010 0.000 0.975 89 G CA 0.645 45.738 45.100 -0.013 0.000 0.644 89 G HN 0.540 nan 8.290 nan 0.000 0.537 90 K N -0.287 120.107 120.400 -0.010 0.000 2.190 90 K HA 0.318 4.638 4.320 -0.000 0.000 0.202 90 K C 1.546 178.144 176.600 -0.003 0.000 1.045 90 K CA 1.079 57.362 56.287 -0.007 0.000 0.976 90 K CB 0.284 32.779 32.500 -0.008 0.000 0.849 90 K HN 0.762 nan 8.250 nan 0.000 0.468 91 I N 0.926 121.496 120.570 -0.001 0.000 2.562 91 I HA 0.397 4.567 4.170 -0.000 0.000 0.301 91 I C -2.529 173.593 176.117 0.008 0.000 1.003 91 I CA -2.561 58.742 61.300 0.004 0.000 1.127 91 I CB 1.568 39.573 38.000 0.008 0.000 1.304 91 I HN -0.166 nan 8.210 nan 0.000 0.446 92 P HA 0.109 nan 4.420 nan 0.000 0.271 92 P C -0.349 176.967 177.300 0.026 0.000 1.220 92 P CA -0.119 62.989 63.100 0.014 0.000 0.768 92 P CB 1.166 32.872 31.700 0.010 0.000 0.848 93 V N 2.930 122.865 119.914 0.035 0.000 2.508 93 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 93 V C 1.230 177.378 176.094 0.090 0.000 1.041 93 V CA 0.022 62.360 62.300 0.063 0.000 1.016 93 V CB 0.592 32.447 31.823 0.055 0.000 0.984 93 V HN 0.622 nan 8.190 nan 0.000 0.478 94 S N 5.315 121.093 115.700 0.129 0.000 2.525 94 S HA 0.376 4.846 4.470 -0.000 0.000 0.285 94 S C 0.072 174.824 174.600 0.254 0.000 1.283 94 S CA -0.077 58.188 58.200 0.108 0.000 1.072 94 S CB -0.117 63.091 63.200 0.014 0.000 0.867 94 S HN 0.686 nan 8.310 nan 0.000 0.492 95 R N 1.851 122.451 120.500 0.167 0.000 2.522 95 R HA 0.477 4.816 4.340 -0.000 0.000 0.283 95 R C -0.380 176.021 176.300 0.170 0.000 1.074 95 R CA -0.565 55.691 56.100 0.260 0.000 0.925 95 R CB 2.043 32.461 30.300 0.197 0.000 1.205 95 R HN 0.676 nan 8.270 nan 0.000 0.436 96 G N 2.741 111.657 108.800 0.195 0.000 2.470 96 G HA2 0.487 4.447 3.960 -0.000 0.000 0.320 96 G HA3 0.487 4.447 3.960 -0.000 0.000 0.320 96 G C -0.440 174.401 174.900 -0.098 0.000 1.245 96 G CA -0.711 44.390 45.100 0.002 0.000 0.935 96 G HN 0.476 nan 8.290 nan 0.000 0.476 97 F N 2.531 122.393 119.950 -0.146 0.000 2.504 97 F HA 0.511 5.038 4.527 -0.000 0.000 0.369 97 F C -2.019 173.662 175.800 -0.199 0.000 1.082 97 F CA -3.038 54.820 58.000 -0.237 0.000 1.216 97 F CB 0.342 39.116 39.000 -0.376 0.000 1.108 97 F HN 0.176 nan 8.300 nan 0.000 0.554 98 P HA 0.209 nan 4.420 nan 0.000 0.271 98 P C -0.634 176.595 177.300 -0.119 0.000 1.216 98 P CA 0.037 62.979 63.100 -0.262 0.000 0.776 98 P CB 1.489 33.049 31.700 -0.232 0.000 0.881 99 I N 1.984 122.410 120.570 -0.240 0.000 2.382 99 I HA 0.414 4.584 4.170 -0.000 0.000 0.285 99 I C 0.257 176.255 176.117 -0.198 0.000 1.007 99 I CA -0.723 60.496 61.300 -0.134 0.000 1.142 99 I CB 1.604 39.509 38.000 -0.158 0.000 1.289 99 I HN 0.297 nan 8.210 nan 0.000 0.453 100 A N 6.034 128.776 122.820 -0.129 0.000 2.301 100 A HA 0.619 4.939 4.320 -0.000 0.000 0.312 100 A C -0.424 177.120 177.584 -0.066 0.000 1.182 100 A CA -0.372 51.564 52.037 -0.168 0.000 0.826 100 A CB 0.866 19.744 19.000 -0.203 0.000 1.134 100 A HN 0.713 nan 8.150 nan 0.000 0.501 101 E N 1.646 121.835 120.200 -0.019 0.000 2.234 101 E HA 0.533 4.882 4.350 -0.000 0.000 0.266 101 E C -1.905 174.803 176.600 0.180 0.000 0.877 101 E CA -0.442 56.050 56.400 0.153 0.000 0.758 101 E CB 2.141 32.022 29.700 0.300 0.000 1.170 101 E HN 0.461 nan 8.360 nan 0.000 0.415 102 V N 6.015 126.068 119.914 0.231 0.000 2.604 102 V HA 0.756 4.876 4.120 -0.000 0.000 0.305 102 V C -1.344 174.977 176.094 0.377 0.000 1.043 102 V CA -0.341 62.063 62.300 0.174 0.000 0.888 102 V CB 1.123 33.040 31.823 0.156 0.000 0.995 102 V HN 0.636 nan 8.190 nan 0.000 0.429 103 F N 1.958 121.986 119.950 0.130 0.000 2.817 103 F HA 0.797 5.324 4.527 -0.000 0.000 0.317 103 F C -0.513 175.230 175.800 -0.096 0.000 1.168 103 F CA -0.559 57.513 58.000 0.119 0.000 0.911 103 F CB 1.383 40.481 39.000 0.163 0.000 1.337 103 F HN 0.507 nan 8.300 nan 0.000 0.464 104 T N 0.003 114.656 114.554 0.165 0.000 2.867 104 T HA 0.430 4.780 4.350 -0.000 0.000 0.282 104 T C 0.503 175.335 174.700 0.221 0.000 1.000 104 T CA -0.622 61.474 62.100 -0.008 0.000 1.042 104 T CB 1.829 70.701 68.868 0.007 0.000 0.973 104 T HN 0.871 nan 8.240 nan 0.000 0.465 105 L N 1.116 122.405 121.223 0.111 0.000 2.013 105 L HA 0.111 4.451 4.340 -0.000 0.000 0.212 105 L C 0.896 177.857 176.870 0.152 0.000 1.073 105 L CA 1.879 56.826 54.840 0.178 0.000 0.753 105 L CB -0.451 41.675 42.059 0.112 0.000 0.890 105 L HN 0.718 nan 8.230 nan 0.000 0.432 106 K N -1.406 119.054 120.400 0.100 0.000 2.306 106 K HA 0.426 4.746 4.320 -0.000 0.000 0.236 106 K C -2.446 174.202 176.600 0.080 0.000 1.013 106 K CA -2.075 54.255 56.287 0.073 0.000 0.857 106 K CB 0.867 33.387 32.500 0.032 0.000 1.214 106 K HN -0.249 nan 8.250 nan 0.000 0.449 107 P HA -0.018 nan 4.420 nan 0.000 0.268 107 P C -0.841 176.478 177.300 0.032 0.000 1.205 107 P CA -0.501 62.637 63.100 0.063 0.000 0.771 107 P CB 0.359 32.083 31.700 0.041 0.000 0.858 108 L N 2.705 123.956 121.223 0.047 0.000 2.514 108 L HA 0.134 4.474 4.340 -0.000 0.000 0.280 108 L C 0.249 177.026 176.870 -0.155 0.000 1.223 108 L CA 0.838 55.653 54.840 -0.042 0.000 0.864 108 L CB -0.627 41.422 42.059 -0.017 0.000 1.118 108 L HN 0.523 nan 8.230 nan 0.000 0.494 109 E N 4.339 124.392 120.200 -0.244 0.000 2.499 109 E HA 0.212 4.562 4.350 -0.000 0.000 0.327 109 E C -1.268 175.219 176.600 -0.187 0.000 0.929 109 E CA -0.495 55.789 56.400 -0.193 0.000 0.788 109 E CB 0.209 29.863 29.700 -0.077 0.000 1.452 109 E HN 0.455 nan 8.360 nan 0.000 0.387 110 F N 2.684 122.651 119.950 0.029 0.000 2.629 110 F HA 0.179 4.706 4.527 -0.000 0.000 0.369 110 F C 1.956 177.747 175.800 -0.015 0.000 1.125 110 F CA 2.009 60.017 58.000 0.014 0.000 1.330 110 F CB 0.754 39.776 39.000 0.037 0.000 1.071 110 F HN 0.856 nan 8.300 nan 0.000 0.595 111 G N 1.929 110.831 108.800 0.171 0.000 2.245 111 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.264 111 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.264 111 G C 0.180 175.078 174.900 -0.002 0.000 0.985 111 G CA 0.362 45.503 45.100 0.069 0.000 0.625 111 G HN 0.661 nan 8.290 nan 0.000 0.536 112 K N 1.659 122.038 120.400 -0.035 0.000 2.211 112 K HA 0.573 4.893 4.320 -0.000 0.000 0.275 112 K C -2.397 174.125 176.600 -0.130 0.000 1.024 112 K CA -2.213 54.035 56.287 -0.066 0.000 0.887 112 K CB 1.239 33.706 32.500 -0.054 0.000 1.084 112 K HN -0.005 nan 8.250 nan 0.000 0.463 113 P HA -0.017 nan 4.420 nan 0.000 0.262 113 P C -1.049 176.166 177.300 -0.141 0.000 1.182 113 P CA 0.082 63.099 63.100 -0.139 0.000 0.761 113 P CB 0.558 32.209 31.700 -0.083 0.000 0.795 114 N N 0.932 119.522 118.700 -0.183 0.000 3.278 114 N HA 0.591 5.331 4.740 -0.000 0.000 0.307 114 N C -1.567 173.997 175.510 0.089 0.000 1.551 114 N CA -0.376 52.630 53.050 -0.074 0.000 0.794 114 N CB 2.023 40.434 38.487 -0.126 0.000 1.770 114 N HN 0.336 nan 8.380 nan 0.000 0.612 115 T N 0.219 114.850 114.554 0.128 0.000 3.032 115 T HA 0.453 4.803 4.350 -0.000 0.000 0.312 115 T C -1.563 173.003 174.700 -0.222 0.000 1.078 115 T CA -0.587 61.517 62.100 0.007 0.000 1.028 115 T CB 0.609 69.471 68.868 -0.011 0.000 1.091 115 T HN 0.197 nan 8.240 nan 0.000 0.457 116 L N 4.666 125.470 121.223 -0.698 0.000 2.349 116 L HA 0.665 5.004 4.340 -0.000 0.000 0.275 116 L C -0.339 176.190 176.870 -0.568 0.000 1.115 116 L CA -0.272 54.008 54.840 -0.933 0.000 0.820 116 L CB 1.313 42.382 42.059 -1.650 0.000 1.135 116 L HN 0.674 nan 8.230 nan 0.000 0.445 117 V N 3.244 122.834 119.914 -0.540 0.000 2.495 117 V HA 0.380 4.500 4.120 -0.000 0.000 0.298 117 V C -0.414 175.421 176.094 -0.431 0.000 1.031 117 V CA -0.736 61.221 62.300 -0.571 0.000 0.871 117 V CB 1.753 32.991 31.823 -0.975 0.000 0.988 117 V HN 0.863 nan 8.190 nan 0.000 0.432 118 c N 6.461 124.959 118.600 -0.170 0.000 2.335 118 c HA 0.566 5.136 4.570 -0.000 0.000 0.318 118 c C -0.343 173.656 174.090 -0.152 0.000 1.150 118 c CA -0.867 55.348 56.329 -0.190 0.000 1.466 118 c CB -0.932 41.329 42.510 -0.414 0.000 2.024 118 c HN 0.856 nan 8.230 nan 0.000 0.429 119 F N 6.312 126.113 119.950 -0.248 0.000 2.411 119 F HA 0.637 5.164 4.527 -0.000 0.000 0.355 119 F C -0.315 175.304 175.800 -0.303 0.000 1.117 119 F CA -0.246 57.516 58.000 -0.397 0.000 1.139 119 F CB 0.896 39.744 39.000 -0.253 0.000 1.120 119 F HN 0.348 nan 8.300 nan 0.000 0.493 120 V N 6.312 125.671 119.914 -0.925 0.000 2.384 120 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 120 V C -0.320 175.190 176.094 -0.973 0.000 1.020 120 V CA -0.399 61.444 62.300 -0.762 0.000 0.850 120 V CB 1.154 32.719 31.823 -0.431 0.000 0.987 120 V HN 0.877 nan 8.190 nan 0.000 0.436 121 S N 2.902 118.106 115.700 -0.828 0.000 2.751 121 S HA 0.523 4.993 4.470 -0.000 0.000 0.310 121 S C 0.474 174.838 174.600 -0.394 0.000 1.128 121 S CA -0.221 57.620 58.200 -0.598 0.000 0.931 121 S CB 1.463 64.344 63.200 -0.531 0.000 1.177 121 S HN 0.881 nan 8.310 nan 0.000 0.530 122 N N -1.197 117.329 118.700 -0.290 0.000 2.713 122 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 122 N C -0.666 174.691 175.510 -0.256 0.000 1.117 122 N CA 0.336 53.198 53.050 -0.313 0.000 0.770 122 N CB -0.976 37.177 38.487 -0.556 0.000 1.137 122 N HN 0.659 nan 8.380 nan 0.000 0.566 123 L N 1.279 122.404 121.223 -0.164 0.000 2.418 123 L HA 0.461 4.801 4.340 -0.000 0.000 0.274 123 L C -0.757 176.200 176.870 0.144 0.000 1.135 123 L CA 0.745 55.505 54.840 -0.134 0.000 0.870 123 L CB 0.064 42.051 42.059 -0.121 0.000 1.154 123 L HN 0.179 nan 8.230 nan 0.000 0.462 124 F N 7.099 127.006 119.950 -0.072 0.000 2.767 124 F HA 0.394 4.921 4.527 -0.000 0.000 0.341 124 F C -2.435 173.500 175.800 0.224 0.000 1.192 124 F CA -1.098 56.958 58.000 0.094 0.000 1.127 124 F CB 1.423 40.483 39.000 0.099 0.000 1.388 124 F HN 0.442 nan 8.300 nan 0.000 0.574 125 P HA 0.173 nan 4.420 nan 0.000 0.272 125 P C -2.687 174.409 177.300 -0.340 0.000 1.240 125 P CA -1.360 61.436 63.100 -0.506 0.000 0.791 125 P CB 0.099 31.561 31.700 -0.397 0.000 0.978 126 P HA 0.225 nan 4.420 nan 0.000 0.230 126 P C -0.415 176.711 177.300 -0.291 0.000 1.791 126 P CA 0.623 63.361 63.100 -0.603 0.000 1.020 126 P CB -0.377 30.564 31.700 -1.265 0.000 1.977 127 M N 3.624 123.145 119.600 -0.132 0.000 2.093 127 M HA 0.466 4.946 4.480 -0.000 0.000 0.297 127 M C -0.270 176.031 176.300 0.002 0.000 0.938 127 M CA -0.671 54.572 55.300 -0.095 0.000 0.920 127 M CB 2.199 34.706 32.600 -0.155 0.000 1.517 127 M HN 0.113 nan 8.290 nan 0.000 0.427 128 L N 0.709 121.914 121.223 -0.031 0.000 2.540 128 L HA 0.872 5.212 4.340 -0.000 0.000 0.256 128 L C -1.574 175.259 176.870 -0.063 0.000 1.001 128 L CA -0.393 54.432 54.840 -0.026 0.000 0.843 128 L CB 2.878 44.914 42.059 -0.037 0.000 1.436 128 L HN 0.464 nan 8.230 nan 0.000 0.410 129 T N 1.754 116.261 114.554 -0.078 0.000 2.916 129 T HA 0.565 4.915 4.350 -0.000 0.000 0.298 129 T C -1.207 173.414 174.700 -0.132 0.000 1.031 129 T CA -0.471 61.573 62.100 -0.094 0.000 0.993 129 T CB 1.946 70.762 68.868 -0.086 0.000 1.045 129 T HN 0.803 nan 8.240 nan 0.000 0.454 130 V N 3.459 123.286 119.914 -0.144 0.000 2.483 130 V HA 0.651 4.771 4.120 -0.000 0.000 0.297 130 V C -1.126 174.843 176.094 -0.208 0.000 1.027 130 V CA -0.607 61.556 62.300 -0.228 0.000 0.855 130 V CB 1.398 33.057 31.823 -0.273 0.000 0.995 130 V HN 0.828 nan 8.190 nan 0.000 0.424 131 N N 4.913 123.457 118.700 -0.260 0.000 2.370 131 N HA 0.538 5.278 4.740 -0.000 0.000 0.303 131 N C -1.516 173.860 175.510 -0.223 0.000 1.103 131 N CA -0.179 52.788 53.050 -0.139 0.000 0.848 131 N CB 2.188 40.606 38.487 -0.116 0.000 1.235 131 N HN 0.756 nan 8.380 nan 0.000 0.496 132 W N 0.153 121.472 121.300 0.032 0.000 2.606 132 W HA 0.399 5.058 4.660 -0.000 0.000 0.332 132 W C 0.292 176.973 176.519 0.270 0.000 1.052 132 W CA -0.453 56.945 57.345 0.089 0.000 1.223 132 W CB 1.137 30.647 29.460 0.083 0.000 1.383 132 W HN 0.262 nan 8.180 nan 0.000 0.524 133 H N 1.418 120.701 119.070 0.355 0.000 2.717 133 H HA 0.154 4.710 4.556 -0.000 0.000 0.366 133 H C -1.344 174.092 175.328 0.181 0.000 1.132 133 H CA -0.893 55.286 56.048 0.218 0.000 1.180 133 H CB 2.405 32.241 29.762 0.123 0.000 1.678 133 H HN 0.173 nan 8.280 nan 0.000 0.537 134 D N 1.615 122.060 120.400 0.076 0.000 2.440 134 D HA 0.146 4.785 4.640 -0.000 0.000 0.239 134 D C -0.645 175.581 176.300 -0.123 0.000 1.084 134 D CA -0.273 53.547 54.000 -0.299 0.000 0.843 134 D CB 0.148 40.768 40.800 -0.300 0.000 1.097 134 D HN 0.754 nan 8.370 nan 0.000 0.531 135 H N 2.273 121.282 119.070 -0.101 0.000 2.604 135 H HA -0.205 4.351 4.556 -0.000 0.000 0.321 135 H C 0.386 175.707 175.328 -0.012 0.000 1.132 135 H CA 0.712 56.740 56.048 -0.033 0.000 1.129 135 H CB -1.303 28.422 29.762 -0.062 0.000 1.526 135 H HN 0.391 nan 8.280 nan 0.000 0.415 136 S N -2.373 113.402 115.700 0.126 0.000 3.521 136 S HA -0.163 4.307 4.470 -0.000 0.000 0.328 136 S C 0.220 174.709 174.600 -0.185 0.000 1.165 136 S CA 0.765 59.022 58.200 0.095 0.000 0.941 136 S CB -1.026 62.248 63.200 0.123 0.000 0.951 136 S HN 0.456 nan 8.310 nan 0.000 0.539 137 V N 1.287 121.000 119.914 -0.336 0.000 2.686 137 V HA 0.437 4.556 4.120 -0.000 0.000 0.306 137 V C -2.399 173.425 176.094 -0.451 0.000 1.065 137 V CA -2.132 59.940 62.300 -0.380 0.000 0.894 137 V CB 2.153 33.905 31.823 -0.119 0.000 1.004 137 V HN -0.092 nan 8.190 nan 0.000 0.424 138 P HA 0.048 nan 4.420 nan 0.000 0.264 138 P C -0.114 177.243 177.300 0.096 0.000 1.183 138 P CA 0.226 63.327 63.100 0.000 0.000 0.763 138 P CB 0.251 32.005 31.700 0.089 0.000 0.807 139 V N 0.964 121.008 119.914 0.217 0.000 3.139 139 V HA 0.041 4.161 4.120 -0.000 0.000 0.307 139 V C 1.631 177.820 176.094 0.158 0.000 1.095 139 V CA 0.064 62.485 62.300 0.203 0.000 1.160 139 V CB 0.034 32.007 31.823 0.251 0.000 1.003 139 V HN 0.406 nan 8.190 nan 0.000 0.489 140 E N 2.452 122.728 120.200 0.127 0.000 2.072 140 E HA 0.114 4.464 4.350 -0.000 0.000 0.191 140 E C 1.297 177.962 176.600 0.108 0.000 0.985 140 E CA 1.615 58.075 56.400 0.101 0.000 0.801 140 E CB -0.327 29.418 29.700 0.075 0.000 0.750 140 E HN 1.028 nan 8.360 nan 0.000 0.452 141 G N -1.782 107.065 108.800 0.079 0.000 3.194 141 G HA2 0.528 4.488 3.960 -0.000 0.000 0.160 141 G HA3 0.528 4.488 3.960 -0.000 0.000 0.160 141 G C -0.604 174.398 174.900 0.170 0.000 1.267 141 G CA 0.010 45.119 45.100 0.014 0.000 0.962 141 G HN 0.255 nan 8.290 nan 0.000 0.612 142 F N -3.447 116.511 119.950 0.013 0.000 2.944 142 F HA 0.699 5.225 4.527 -0.000 0.000 0.324 142 F C -0.290 175.504 175.800 -0.010 0.000 1.151 142 F CA -0.767 57.246 58.000 0.021 0.000 0.883 142 F CB 0.863 39.894 39.000 0.052 0.000 1.341 142 F HN 0.975 nan 8.300 nan 0.000 0.456 143 G N -0.406 108.570 108.800 0.293 0.000 2.766 143 G HA2 0.788 4.747 3.960 -0.000 0.000 0.288 143 G HA3 0.788 4.747 3.960 -0.000 0.000 0.288 143 G C -3.405 171.652 174.900 0.261 0.000 1.408 143 G CA -1.786 43.420 45.100 0.178 0.000 0.852 143 G HN 0.580 nan 8.290 nan 0.000 0.487 144 P HA 0.441 nan 4.420 nan 0.000 0.281 144 P C -0.883 176.341 177.300 -0.126 0.000 1.249 144 P CA -0.165 62.878 63.100 -0.095 0.000 0.810 144 P CB 1.614 33.157 31.700 -0.263 0.000 1.008 145 T N 2.284 116.608 114.554 -0.383 0.000 2.892 145 T HA 0.450 4.799 4.350 -0.000 0.000 0.311 145 T C -0.679 173.786 174.700 -0.392 0.000 1.033 145 T CA -0.089 61.887 62.100 -0.208 0.000 0.991 145 T CB -0.257 68.549 68.868 -0.104 0.000 0.981 145 T HN 0.120 nan 8.240 nan 0.000 0.457 146 F N 2.392 122.442 119.950 0.168 0.000 2.385 146 F HA 0.515 5.042 4.527 -0.000 0.000 0.360 146 F C 0.354 176.243 175.800 0.149 0.000 1.122 146 F CA -1.046 57.005 58.000 0.086 0.000 1.090 146 F CB 0.950 40.059 39.000 0.182 0.000 1.150 146 F HN 0.171 nan 8.300 nan 0.000 0.472 147 V N 3.018 123.056 119.914 0.206 0.000 2.539 147 V HA 0.676 4.795 4.120 -0.000 0.000 0.292 147 V C -0.149 176.122 176.094 0.295 0.000 1.045 147 V CA -0.444 61.982 62.300 0.211 0.000 0.945 147 V CB 1.702 33.599 31.823 0.124 0.000 0.993 147 V HN 0.859 nan 8.190 nan 0.000 0.464 148 S N 2.932 118.814 115.700 0.303 0.000 2.550 148 S HA 0.862 5.332 4.470 -0.000 0.000 0.270 148 S C -0.635 174.096 174.600 0.218 0.000 1.145 148 S CA -0.409 57.973 58.200 0.303 0.000 0.852 148 S CB 1.839 65.219 63.200 0.300 0.000 1.119 148 S HN 1.277 nan 8.310 nan 0.000 0.465 149 A N 1.269 124.169 122.820 0.133 0.000 2.316 149 A HA 0.788 5.108 4.320 -0.000 0.000 0.284 149 A C 0.230 177.760 177.584 -0.090 0.000 1.115 149 A CA -0.418 51.531 52.037 -0.146 0.000 0.812 149 A CB 0.163 19.060 19.000 -0.171 0.000 1.064 149 A HN 1.861 nan 8.150 nan 0.000 0.489 150 V N -0.152 119.656 119.914 -0.178 0.000 3.001 150 V HA 0.545 4.665 4.120 -0.000 0.000 0.314 150 V C -0.149 175.875 176.094 -0.116 0.000 1.099 150 V CA -1.145 61.107 62.300 -0.079 0.000 0.989 150 V CB 1.518 33.329 31.823 -0.019 0.000 1.040 150 V HN 0.859 nan 8.190 nan 0.000 0.434 151 D N 1.683 122.043 120.400 -0.066 0.000 2.571 151 D HA 0.360 5.000 4.640 -0.000 0.000 0.231 151 D C 1.178 177.431 176.300 -0.079 0.000 1.133 151 D CA 2.303 56.267 54.000 -0.060 0.000 0.862 151 D CB 0.710 41.489 40.800 -0.035 0.000 1.179 151 D HN 1.707 nan 8.370 nan 0.000 0.474 152 G N 2.801 111.555 108.800 -0.076 0.000 2.138 152 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.193 152 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.193 152 G C 0.972 175.804 174.900 -0.113 0.000 0.998 152 G CA -0.085 44.965 45.100 -0.084 0.000 0.668 152 G HN 0.999 nan 8.290 nan 0.000 0.516 153 L N -1.191 119.955 121.223 -0.127 0.000 4.040 153 L HA -0.197 4.142 4.340 -0.000 0.000 0.410 153 L C 0.816 177.559 176.870 -0.212 0.000 1.187 153 L CA 0.957 55.721 54.840 -0.127 0.000 0.956 153 L CB -2.062 39.991 42.059 -0.010 0.000 2.022 153 L HN 0.601 nan 8.230 nan 0.000 0.897 154 S N -1.490 114.001 115.700 -0.349 0.000 2.739 154 S HA 0.910 5.380 4.470 -0.000 0.000 0.306 154 S C -0.500 173.684 174.600 -0.692 0.000 1.115 154 S CA -0.468 57.553 58.200 -0.299 0.000 0.985 154 S CB 1.487 64.611 63.200 -0.126 0.000 1.133 154 S HN 0.168 nan 8.310 nan 0.000 0.541 155 F N 0.829 120.796 119.950 0.028 0.000 2.631 155 F HA 0.641 5.168 4.527 -0.000 0.000 0.328 155 F C 0.255 176.010 175.800 -0.075 0.000 1.067 155 F CA -0.606 57.361 58.000 -0.054 0.000 0.969 155 F CB 1.694 40.614 39.000 -0.132 0.000 1.332 155 F HN 0.625 nan 8.300 nan 0.000 0.490 156 Q N 1.027 120.908 119.800 0.135 0.000 2.630 156 Q HA 0.893 5.233 4.340 -0.000 0.000 0.295 156 Q C -2.247 173.775 176.000 0.038 0.000 0.944 156 Q CA -1.250 54.545 55.803 -0.013 0.000 0.766 156 Q CB 2.541 31.313 28.738 0.057 0.000 1.471 156 Q HN 0.982 nan 8.270 nan 0.000 0.416 157 A N 0.682 123.438 122.820 -0.105 0.000 2.594 157 A HA 0.804 5.124 4.320 -0.000 0.000 0.295 157 A C -2.056 175.506 177.584 -0.037 0.000 1.071 157 A CA -0.638 51.417 52.037 0.031 0.000 0.685 157 A CB 1.489 20.473 19.000 -0.027 0.000 1.285 157 A HN 0.551 nan 8.150 nan 0.000 0.405 158 F N 0.929 121.005 119.950 0.210 0.000 2.539 158 F HA 0.598 5.125 4.527 -0.000 0.000 0.328 158 F C 0.558 176.354 175.800 -0.007 0.000 1.148 158 F CA -0.149 57.919 58.000 0.112 0.000 0.940 158 F CB 2.536 41.680 39.000 0.241 0.000 1.194 158 F HN 0.477 nan 8.300 nan 0.000 0.438 159 S N 3.273 118.961 115.700 -0.020 0.000 2.472 159 S HA 0.710 5.180 4.470 -0.000 0.000 0.303 159 S C -1.313 173.276 174.600 -0.018 0.000 1.099 159 S CA -0.360 57.892 58.200 0.086 0.000 1.077 159 S CB 0.604 63.866 63.200 0.104 0.000 1.031 159 S HN 0.417 nan 8.310 nan 0.000 0.487 160 Y N 2.317 122.756 120.300 0.233 0.000 2.509 160 Y HA 0.760 5.310 4.550 -0.000 0.000 0.341 160 Y C -0.423 175.373 175.900 -0.174 0.000 1.038 160 Y CA -1.104 57.027 58.100 0.052 0.000 1.089 160 Y CB 1.502 39.994 38.460 0.053 0.000 1.241 160 Y HN 0.486 nan 8.280 nan 0.000 0.468 161 L N 3.118 124.132 121.223 -0.349 0.000 2.555 161 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 161 L C -1.404 175.176 176.870 -0.484 0.000 0.972 161 L CA -0.469 53.992 54.840 -0.631 0.000 0.876 161 L CB 0.811 41.997 42.059 -1.455 0.000 1.216 161 L HN 0.576 nan 8.230 nan 0.000 0.415 162 N N 4.692 123.250 118.700 -0.236 0.000 2.492 162 N HA 0.584 5.324 4.740 -0.000 0.000 0.260 162 N C -0.769 174.745 175.510 0.007 0.000 1.215 162 N CA 0.533 53.529 53.050 -0.089 0.000 0.923 162 N CB 0.594 39.034 38.487 -0.079 0.000 1.092 162 N HN 0.601 nan 8.380 nan 0.000 0.448 163 F N -2.460 117.335 119.950 -0.257 0.000 2.842 163 F HA 0.396 4.923 4.527 -0.000 0.000 0.319 163 F C -1.467 174.253 175.800 -0.133 0.000 1.159 163 F CA -1.061 56.812 58.000 -0.211 0.000 0.902 163 F CB 1.112 39.888 39.000 -0.374 0.000 1.311 163 F HN 0.094 nan 8.300 nan 0.000 0.453 164 T N 3.315 117.605 114.554 -0.440 0.000 2.833 164 T HA 0.414 4.764 4.350 -0.000 0.000 0.297 164 T C -2.879 171.516 174.700 -0.507 0.000 1.015 164 T CA -1.284 60.521 62.100 -0.492 0.000 0.963 164 T CB 1.401 70.172 68.868 -0.163 0.000 0.955 164 T HN 0.421 nan 8.240 nan 0.000 0.449 165 P HA 0.314 nan 4.420 nan 0.000 0.271 165 P C -0.627 176.905 177.300 0.387 0.000 1.216 165 P CA -0.223 62.820 63.100 -0.094 0.000 0.771 165 P CB 0.934 32.581 31.700 -0.089 0.000 0.864 166 E N 3.719 124.235 120.200 0.526 0.000 2.317 166 E HA 0.284 4.634 4.350 -0.000 0.000 0.270 166 E C -1.972 174.731 176.600 0.172 0.000 0.885 166 E CA -2.269 54.325 56.400 0.324 0.000 0.760 166 E CB 1.206 31.011 29.700 0.175 0.000 1.227 166 E HN 0.139 nan 8.360 nan 0.000 0.434 167 P HA -0.206 nan 4.420 nan 0.000 0.217 167 P C 1.080 178.345 177.300 -0.058 0.000 1.151 167 P CA 1.738 64.513 63.100 -0.542 0.000 0.849 167 P CB 0.229 31.525 31.700 -0.674 0.000 0.787 168 S N -2.859 112.852 115.700 0.018 0.000 2.603 168 S HA 0.001 4.471 4.470 -0.000 0.000 0.220 168 S C 0.687 175.462 174.600 0.291 0.000 0.967 168 S CA -0.079 58.191 58.200 0.115 0.000 0.920 168 S CB -0.925 62.313 63.200 0.063 0.000 0.773 168 S HN 0.037 nan 8.310 nan 0.000 0.529 169 D N 1.832 122.409 120.400 0.296 0.000 2.449 169 D HA 0.255 4.895 4.640 -0.000 0.000 0.236 169 D C -0.297 176.044 176.300 0.069 0.000 1.149 169 D CA 0.569 54.722 54.000 0.254 0.000 0.878 169 D CB 0.451 41.608 40.800 0.595 0.000 1.198 169 D HN 0.161 nan 8.370 nan 0.000 0.446 170 I N 2.704 123.066 120.570 -0.346 0.000 2.637 170 I HA 0.181 4.351 4.170 -0.000 0.000 0.285 170 I C -1.411 174.562 176.117 -0.240 0.000 1.222 170 I CA -0.313 60.882 61.300 -0.174 0.000 1.067 170 I CB 0.676 38.544 38.000 -0.220 0.000 1.279 170 I HN 0.198 nan 8.210 nan 0.000 0.441 171 F N 4.133 124.252 119.950 0.282 0.000 2.556 171 F HA 0.644 5.171 4.527 -0.000 0.000 0.327 171 F C 0.391 176.397 175.800 0.343 0.000 1.059 171 F CA -0.465 57.719 58.000 0.307 0.000 0.953 171 F CB 2.326 41.509 39.000 0.305 0.000 1.227 171 F HN 0.411 nan 8.300 nan 0.000 0.478 172 S N 0.057 116.038 115.700 0.468 0.000 2.548 172 S HA 0.475 4.945 4.470 -0.000 0.000 0.276 172 S C -1.440 173.119 174.600 -0.068 0.000 1.129 172 S CA -0.897 57.373 58.200 0.118 0.000 0.931 172 S CB 1.079 64.247 63.200 -0.052 0.000 1.068 172 S HN 0.856 nan 8.310 nan 0.000 0.480 173 c N 4.429 122.800 118.600 -0.383 0.000 2.273 173 c HA 0.679 5.249 4.570 -0.000 0.000 0.328 173 c C -0.315 173.435 174.090 -0.567 0.000 1.275 173 c CA -0.754 55.110 56.329 -0.774 0.000 1.704 173 c CB -1.776 40.157 42.510 -0.962 0.000 2.326 173 c HN 0.833 nan 8.230 nan 0.000 0.517 174 I N 7.210 127.459 120.570 -0.534 0.000 2.359 174 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 174 I C -0.323 175.572 176.117 -0.370 0.000 1.018 174 I CA -0.261 60.786 61.300 -0.421 0.000 1.173 174 I CB 1.217 38.969 38.000 -0.412 0.000 1.326 174 I HN 0.305 nan 8.210 nan 0.000 0.462 175 V N 4.985 124.702 119.914 -0.329 0.000 2.350 175 V HA 0.272 4.392 4.120 -0.000 0.000 0.276 175 V C 0.396 176.366 176.094 -0.207 0.000 1.028 175 V CA -0.330 61.812 62.300 -0.263 0.000 0.860 175 V CB 1.584 33.256 31.823 -0.251 0.000 0.990 175 V HN 0.739 nan 8.190 nan 0.000 0.453 176 T N 3.784 118.245 114.554 -0.156 0.000 2.771 176 T HA 0.284 4.634 4.350 -0.000 0.000 0.281 176 T C -0.196 174.503 174.700 -0.002 0.000 0.982 176 T CA -0.459 61.578 62.100 -0.105 0.000 0.978 176 T CB 0.237 69.039 68.868 -0.109 0.000 0.930 176 T HN 0.808 nan 8.240 nan 0.000 0.447 177 H N 5.318 124.347 119.070 -0.068 0.000 3.109 177 H HA 0.165 4.720 4.556 -0.000 0.000 0.266 177 H C 0.092 175.400 175.328 -0.032 0.000 1.334 177 H CA -0.901 55.133 56.048 -0.022 0.000 1.456 177 H CB 0.331 30.142 29.762 0.081 0.000 1.587 177 H HN 0.596 nan 8.280 nan 0.000 0.500 178 E N 5.355 125.525 120.200 -0.050 0.000 2.413 178 E HA 0.047 4.396 4.350 -0.000 0.000 0.263 178 E C -2.404 174.081 176.600 -0.192 0.000 1.015 178 E CA -1.735 54.597 56.400 -0.113 0.000 0.916 178 E CB 0.833 30.481 29.700 -0.086 0.000 0.947 178 E HN 0.572 nan 8.360 nan 0.000 0.440 179 P HA 0.186 nan 4.420 nan 0.000 0.295 179 P C -0.496 176.758 177.300 -0.076 0.000 1.397 179 P CA -0.360 62.685 63.100 -0.093 0.000 0.903 179 P CB 0.652 32.305 31.700 -0.079 0.000 1.028 180 D N 2.137 122.502 120.400 -0.059 0.000 2.837 180 D HA -0.211 4.429 4.640 -0.000 0.000 0.230 180 D C 0.816 177.109 176.300 -0.013 0.000 1.152 180 D CA 0.981 54.958 54.000 -0.037 0.000 0.736 180 D CB -0.726 40.053 40.800 -0.034 0.000 1.084 180 D HN 0.335 nan 8.370 nan 0.000 0.429 181 R N -1.048 119.441 120.500 -0.019 0.000 2.073 181 R HA 0.094 4.433 4.340 -0.000 0.000 0.229 181 R C 0.607 177.023 176.300 0.194 0.000 1.120 181 R CA 1.333 57.449 56.100 0.026 0.000 0.967 181 R CB 0.148 30.386 30.300 -0.104 0.000 0.862 181 R HN 0.431 nan 8.270 nan 0.000 0.436 182 Y N -1.024 119.314 120.300 0.064 0.000 2.620 182 Y HA 0.237 4.786 4.550 -0.000 0.000 0.331 182 Y C -1.809 174.123 175.900 0.054 0.000 1.173 182 Y CA -1.038 57.109 58.100 0.077 0.000 1.076 182 Y CB 1.895 40.439 38.460 0.140 0.000 1.336 182 Y HN -0.218 nan 8.280 nan 0.000 0.459 183 T N 3.992 118.032 114.554 -0.857 0.000 2.879 183 T HA 0.858 5.207 4.350 -0.000 0.000 0.290 183 T C -1.126 173.048 174.700 -0.876 0.000 0.993 183 T CA -0.327 61.385 62.100 -0.648 0.000 0.975 183 T CB 1.201 69.853 68.868 -0.360 0.000 0.981 183 T HN 0.837 nan 8.240 nan 0.000 0.439 184 A N 3.679 126.181 122.820 -0.530 0.000 2.342 184 A HA 0.906 5.226 4.320 -0.000 0.000 0.323 184 A C -0.678 176.740 177.584 -0.277 0.000 1.125 184 A CA -0.753 51.088 52.037 -0.326 0.000 0.785 184 A CB 0.679 19.620 19.000 -0.099 0.000 1.221 184 A HN 0.850 nan 8.150 nan 0.000 0.463 185 I N 1.122 121.542 120.570 -0.250 0.000 2.530 185 I HA 0.670 4.840 4.170 -0.000 0.000 0.297 185 I C 0.229 176.132 176.117 -0.358 0.000 1.011 185 I CA -0.635 60.448 61.300 -0.362 0.000 1.107 185 I CB 2.261 40.005 38.000 -0.426 0.000 1.285 185 I HN 0.711 nan 8.210 nan 0.000 0.436 186 A N 5.340 127.897 122.820 -0.439 0.000 2.375 186 A HA 0.718 5.037 4.320 -0.000 0.000 0.295 186 A C -1.494 175.928 177.584 -0.270 0.000 1.066 186 A CA -0.366 51.517 52.037 -0.256 0.000 0.722 186 A CB 0.642 19.560 19.000 -0.136 0.000 1.206 186 A HN 0.581 nan 8.150 nan 0.000 0.435 187 Y N 0.048 120.412 120.300 0.107 0.000 2.335 187 Y HA 0.563 5.113 4.550 -0.000 0.000 0.323 187 Y C -0.143 175.922 175.900 0.275 0.000 1.224 187 Y CA 0.036 58.239 58.100 0.171 0.000 1.241 187 Y CB 1.481 40.007 38.460 0.110 0.000 1.235 187 Y HN 0.782 nan 8.280 nan 0.000 0.492 188 W N 3.900 125.393 121.300 0.321 0.000 2.900 188 W HA 0.649 5.309 4.660 -0.000 0.000 0.336 188 W C -2.012 174.681 176.519 0.289 0.000 1.064 188 W CA -1.093 56.415 57.345 0.272 0.000 1.237 188 W CB 1.312 30.919 29.460 0.244 0.000 1.391 188 W HN 0.396 nan 8.180 nan 0.000 0.468 189 V N 3.860 123.316 119.914 -0.762 0.000 2.789 189 V HA 0.755 4.875 4.120 -0.000 0.000 0.311 189 V C -2.702 172.615 176.094 -1.295 0.000 1.073 189 V CA -2.899 58.972 62.300 -0.715 0.000 0.921 189 V CB 1.689 33.352 31.823 -0.267 0.000 1.009 189 V HN 0.476 nan 8.190 nan 0.000 0.426 190 P HA 0.509 nan 4.420 nan 0.000 0.281 190 P C -0.816 176.419 177.300 -0.108 0.000 1.286 190 P CA -0.020 62.822 63.100 -0.430 0.000 0.772 190 P CB 0.443 32.281 31.700 0.230 0.000 0.862 191 R N 2.974 123.413 120.500 -0.102 0.000 2.771 191 R HA 0.336 4.676 4.340 -0.000 0.000 0.274 191 R C 0.034 176.351 176.300 0.028 0.000 0.987 191 R CA -0.734 55.361 56.100 -0.009 0.000 0.908 191 R CB 1.306 31.581 30.300 -0.043 0.000 1.213 191 R HN 0.445 nan 8.270 nan 0.000 0.468 192 N N -0.399 118.332 118.700 0.052 0.000 2.725 192 N HA -0.201 4.538 4.740 -0.000 0.000 0.251 192 N C -0.262 175.269 175.510 0.036 0.000 1.031 192 N CA 1.088 54.168 53.050 0.049 0.000 0.720 192 N CB -1.171 37.341 38.487 0.042 0.000 0.930 192 N HN 0.746 nan 8.380 nan 0.000 0.543 193 A N -0.129 122.708 122.820 0.028 0.000 2.429 193 A HA 0.409 4.728 4.320 -0.000 0.000 0.242 193 A C 0.655 178.234 177.584 -0.008 0.000 1.088 193 A CA 0.018 52.013 52.037 -0.070 0.000 0.784 193 A CB 0.397 19.252 19.000 -0.241 0.000 1.038 193 A HN 0.250 nan 8.150 nan 0.000 0.501 194 L N 1.304 122.505 121.223 -0.036 0.000 2.334 194 L HA 0.464 4.804 4.340 -0.000 0.000 0.277 194 L C -1.882 175.004 176.870 0.027 0.000 1.075 194 L CA -1.764 53.078 54.840 0.003 0.000 0.804 194 L CB 0.408 42.464 42.059 -0.006 0.000 1.174 194 L HN 0.453 nan 8.230 nan 0.000 0.438 195 P HA 0.280 nan 4.420 nan 0.000 0.269 195 P C -0.812 176.512 177.300 0.041 0.000 1.215 195 P CA -0.119 63.010 63.100 0.048 0.000 0.780 195 P CB 0.704 32.427 31.700 0.039 0.000 0.898 196 S N 0.000 115.729 115.700 0.048 0.000 2.498 196 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 196 S CA 0.000 58.224 58.200 0.039 0.000 1.107 196 S CB 0.000 63.231 63.200 0.051 0.000 0.593 196 S HN 0.000 nan 8.310 nan 0.000 0.517