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 2dzs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKDGSLIPY LTAGDPDKQS TLNFLLALDE YAGAIELGIP FSDPIADGKT DATA SEQUENCE IQESHYRALK NGFKLREAFW IVKEFRRHSS TPIVLMTYYN PIYRAGVRNF DATA SEQUENCE LAAAKASGVD GILVVDLPVF HAKEFTEIAR EEGIKTVFLA APNTPDERLK DATA SEQUENCE VIDDMTTGFV YLVSLYGTTX XXEEIPKTAY DLLRRAKRIC RNKVAVGFGV DATA SEQUENCE SKREHVVSLL KEGANGVVVG SALVKIIGEK GREATEFLKK KVEELLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.723 32.600 0.205 0.000 1.302 2 F N -0.376 119.550 119.950 -0.039 0.000 2.640 2 F HA 0.803 5.330 4.527 -0.001 0.000 0.324 2 F C -0.336 175.438 175.800 -0.045 0.000 1.077 2 F CA -1.471 56.494 58.000 -0.057 0.000 0.965 2 F CB 0.559 39.483 39.000 -0.127 0.000 1.351 2 F HN -0.301 nan 8.300 nan 0.000 0.487 3 K N 0.699 121.246 120.400 0.245 0.000 2.258 3 K HA 0.177 4.497 4.320 -0.001 0.000 0.264 3 K C -0.941 175.799 176.600 0.233 0.000 1.007 3 K CA -0.582 55.795 56.287 0.150 0.000 0.941 3 K CB 0.284 32.847 32.500 0.104 0.000 0.966 3 K HN 0.501 nan 8.250 nan 0.000 0.480 4 D N 0.233 120.712 120.400 0.132 0.000 2.414 4 D HA 0.130 4.769 4.640 -0.001 0.000 0.242 4 D C 1.141 177.503 176.300 0.102 0.000 1.129 4 D CA 1.074 55.153 54.000 0.132 0.000 0.885 4 D CB 1.006 41.850 40.800 0.072 0.000 1.198 4 D HN 0.749 nan 8.370 nan 0.000 0.437 5 G N 1.292 110.143 108.800 0.084 0.000 2.157 5 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.248 5 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.248 5 G C 0.448 175.354 174.900 0.009 0.000 0.979 5 G CA 0.262 45.385 45.100 0.039 0.000 0.650 5 G HN 0.497 nan 8.290 nan 0.000 0.529 6 S N -0.241 115.457 115.700 -0.005 0.000 2.564 6 S HA 0.508 4.978 4.470 -0.001 0.000 0.278 6 S C 0.313 174.798 174.600 -0.191 0.000 1.333 6 S CA -0.149 57.995 58.200 -0.093 0.000 1.048 6 S CB 1.525 64.634 63.200 -0.153 0.000 0.900 6 S HN 0.700 nan 8.310 nan 0.000 0.505 7 L N 4.797 125.941 121.223 -0.131 0.000 2.272 7 L HA 0.582 4.921 4.340 -0.001 0.000 0.289 7 L C -1.309 175.466 176.870 -0.159 0.000 1.032 7 L CA -0.552 54.212 54.840 -0.126 0.000 0.810 7 L CB 0.431 42.460 42.059 -0.050 0.000 1.205 7 L HN 0.598 nan 8.230 nan 0.000 0.422 8 I N 7.060 127.500 120.570 -0.216 0.000 2.359 8 I HA 0.367 4.536 4.170 -0.001 0.000 0.284 8 I C -2.246 173.816 176.117 -0.091 0.000 1.018 8 I CA -2.037 59.139 61.300 -0.207 0.000 1.173 8 I CB 1.373 39.147 38.000 -0.376 0.000 1.326 8 I HN 0.435 nan 8.210 nan 0.000 0.462 9 P HA 0.070 nan 4.420 nan 0.000 0.275 9 P C -1.387 175.925 177.300 0.021 0.000 1.227 9 P CA -0.007 63.092 63.100 -0.001 0.000 0.781 9 P CB 0.395 32.092 31.700 -0.005 0.000 0.906 10 Y N 3.928 124.211 120.300 -0.028 0.000 2.364 10 Y HA 0.671 5.221 4.550 -0.001 0.000 0.340 10 Y C -1.632 174.271 175.900 0.004 0.000 0.975 10 Y CA -0.692 57.401 58.100 -0.012 0.000 1.089 10 Y CB 1.018 39.488 38.460 0.017 0.000 1.192 10 Y HN 0.203 nan 8.280 nan 0.000 0.454 11 L N 4.660 125.260 121.223 -1.037 0.000 2.393 11 L HA 0.513 4.853 4.340 -0.001 0.000 0.260 11 L C -0.685 175.673 176.870 -0.852 0.000 1.002 11 L CA -1.061 53.374 54.840 -0.675 0.000 0.818 11 L CB 2.807 44.719 42.059 -0.246 0.000 1.369 11 L HN 0.583 nan 8.230 nan 0.000 0.412 12 T N 1.621 115.943 114.554 -0.387 0.000 2.743 12 T HA 0.465 4.814 4.350 -0.001 0.000 0.293 12 T C 0.241 174.819 174.700 -0.204 0.000 0.945 12 T CA -0.425 61.525 62.100 -0.251 0.000 1.030 12 T CB 1.358 70.188 68.868 -0.064 0.000 0.912 12 T HN 0.621 nan 8.240 nan 0.000 0.483 13 A N 2.489 125.152 122.820 -0.263 0.000 2.524 13 A HA 0.511 4.830 4.320 -0.001 0.000 0.250 13 A C 1.528 179.017 177.584 -0.158 0.000 1.078 13 A CA 0.305 52.247 52.037 -0.159 0.000 0.761 13 A CB -0.784 18.149 19.000 -0.112 0.000 1.012 13 A HN 1.617 nan 8.150 nan 0.000 0.500 14 G N 1.744 110.593 108.800 0.081 0.000 2.137 14 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.237 14 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.237 14 G C -0.186 174.765 174.900 0.085 0.000 1.002 14 G CA 0.479 45.679 45.100 0.167 0.000 0.702 14 G HN 1.155 nan 8.290 nan 0.000 0.515 15 D N 0.143 120.584 120.400 0.068 0.000 2.460 15 D HA 0.506 5.146 4.640 -0.001 0.000 0.232 15 D C -0.445 175.976 176.300 0.203 0.000 1.079 15 D CA -2.013 52.049 54.000 0.104 0.000 0.864 15 D CB 1.516 42.363 40.800 0.079 0.000 1.048 15 D HN 0.130 nan 8.370 nan 0.000 0.523 16 P HA 0.081 nan 4.420 nan 0.000 0.230 16 P C -0.675 176.669 177.300 0.074 0.000 1.168 16 P CA 0.354 63.517 63.100 0.106 0.000 0.793 16 P CB 0.491 32.254 31.700 0.105 0.000 0.851 17 D N -1.901 118.528 120.400 0.047 0.000 2.570 17 D HA 0.179 4.818 4.640 -0.001 0.000 0.244 17 D C 0.984 177.290 176.300 0.010 0.000 1.178 17 D CA -0.979 53.033 54.000 0.020 0.000 0.881 17 D CB 1.014 41.804 40.800 -0.016 0.000 1.453 17 D HN -0.225 nan 8.370 nan 0.000 0.447 18 K N -0.190 120.220 120.400 0.016 0.000 2.147 18 K HA -0.258 4.062 4.320 -0.001 0.000 0.205 18 K C 1.689 178.361 176.600 0.120 0.000 1.049 18 K CA 1.137 57.474 56.287 0.083 0.000 0.936 18 K CB -0.092 32.429 32.500 0.035 0.000 0.722 18 K HN 0.311 nan 8.250 nan 0.000 0.446 19 Q N 1.664 121.475 119.800 0.018 0.000 2.084 19 Q HA -0.056 4.283 4.340 -0.001 0.000 0.202 19 Q C 1.930 177.878 176.000 -0.087 0.000 0.978 19 Q CA 2.189 58.037 55.803 0.074 0.000 0.844 19 Q CB -0.327 28.417 28.738 0.010 0.000 0.898 19 Q HN 0.392 nan 8.270 nan 0.000 0.426 20 S N -0.522 115.040 115.700 -0.230 0.000 2.382 20 S HA -0.119 4.350 4.470 -0.001 0.000 0.228 20 S C 1.869 175.786 174.600 -1.138 0.000 1.027 20 S CA 1.402 59.219 58.200 -0.639 0.000 0.991 20 S CB -0.499 62.407 63.200 -0.489 0.000 0.823 20 S HN 0.532 nan 8.310 nan 0.000 0.469 21 T N 2.726 116.974 114.554 -0.510 0.000 2.746 21 T HA -0.068 4.282 4.350 -0.001 0.000 0.267 21 T C 1.777 176.362 174.700 -0.191 0.000 1.039 21 T CA 1.206 63.151 62.100 -0.258 0.000 1.142 21 T CB -0.456 68.399 68.868 -0.022 0.000 0.866 21 T HN 0.241 nan 8.240 nan 0.000 0.444 22 L N 1.803 122.962 121.223 -0.106 0.000 2.012 22 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 22 L C 1.858 178.690 176.870 -0.063 0.000 1.073 22 L CA 1.819 56.635 54.840 -0.041 0.000 0.748 22 L CB -0.974 41.100 42.059 0.024 0.000 0.891 22 L HN 0.276 nan 8.230 nan 0.000 0.431 23 N N -1.305 117.297 118.700 -0.164 0.000 2.104 23 N HA -0.214 4.525 4.740 -0.001 0.000 0.190 23 N C 1.727 177.278 175.510 0.068 0.000 1.024 23 N CA 1.422 54.416 53.050 -0.093 0.000 0.853 23 N CB -0.269 38.120 38.487 -0.162 0.000 1.008 23 N HN 0.257 nan 8.380 nan 0.000 0.424 24 F N 1.444 121.417 119.950 0.038 0.000 2.102 24 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 24 F C 2.172 177.984 175.800 0.020 0.000 1.105 24 F CA 0.599 58.617 58.000 0.030 0.000 1.239 24 F CB -1.112 37.894 39.000 0.010 0.000 0.991 24 F HN 0.005 nan 8.300 nan 0.000 0.474 25 L N -0.489 120.825 121.223 0.151 0.000 2.012 25 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 25 L C 2.502 179.495 176.870 0.205 0.000 1.073 25 L CA 1.239 56.092 54.840 0.021 0.000 0.748 25 L CB -0.838 41.050 42.059 -0.285 0.000 0.891 25 L HN 0.153 nan 8.230 nan 0.000 0.431 26 L N -0.517 120.842 121.223 0.228 0.000 2.083 26 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 26 L C 2.778 179.733 176.870 0.142 0.000 1.083 26 L CA 1.158 56.117 54.840 0.198 0.000 0.752 26 L CB -0.719 41.373 42.059 0.055 0.000 0.899 26 L HN 0.245 nan 8.230 nan 0.000 0.433 27 A N -0.450 122.461 122.820 0.151 0.000 2.066 27 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 27 A C 2.121 179.813 177.584 0.181 0.000 1.157 27 A CA 1.113 53.238 52.037 0.148 0.000 0.670 27 A CB -0.319 18.788 19.000 0.179 0.000 0.804 27 A HN 0.416 nan 8.150 nan 0.000 0.453 28 L N -1.558 119.786 121.223 0.202 0.000 2.556 28 L HA 0.049 4.388 4.340 -0.001 0.000 0.226 28 L C 1.855 178.847 176.870 0.203 0.000 1.089 28 L CA 0.474 55.474 54.840 0.267 0.000 0.864 28 L CB -0.149 42.030 42.059 0.200 0.000 1.067 28 L HN 0.247 nan 8.230 nan 0.000 0.477 29 D N 1.626 122.128 120.400 0.169 0.000 2.149 29 D HA -0.300 4.339 4.640 -0.001 0.000 0.194 29 D C 1.977 178.304 176.300 0.045 0.000 1.001 29 D CA 1.857 55.962 54.000 0.175 0.000 0.849 29 D CB 0.189 41.130 40.800 0.235 0.000 0.939 29 D HN 0.538 nan 8.370 nan 0.000 0.449 30 E N -1.455 118.679 120.200 -0.110 0.000 2.331 30 E HA -0.221 4.128 4.350 -0.001 0.000 0.199 30 E C 1.170 177.596 176.600 -0.290 0.000 1.008 30 E CA 1.017 57.261 56.400 -0.260 0.000 0.843 30 E CB -0.466 28.977 29.700 -0.429 0.000 0.761 30 E HN 0.535 nan 8.360 nan 0.000 0.507 31 Y N 0.382 120.703 120.300 0.034 0.000 2.442 31 Y HA 0.431 4.980 4.550 -0.001 0.000 0.250 31 Y C 1.033 176.938 175.900 0.008 0.000 1.113 31 Y CA -0.265 57.845 58.100 0.017 0.000 1.273 31 Y CB 0.627 39.093 38.460 0.010 0.000 1.138 31 Y HN 0.077 nan 8.280 nan 0.000 0.522 32 A N 0.610 123.521 122.820 0.151 0.000 2.328 32 A HA 0.543 4.863 4.320 -0.001 0.000 0.284 32 A C 1.490 179.108 177.584 0.056 0.000 1.160 32 A CA 0.274 52.362 52.037 0.086 0.000 0.818 32 A CB 0.386 19.436 19.000 0.084 0.000 1.087 32 A HN 0.468 nan 8.150 nan 0.000 0.504 33 G N 0.790 109.594 108.800 0.007 0.000 2.603 33 G HA2 0.469 4.429 3.960 -0.001 0.000 0.214 33 G HA3 0.469 4.429 3.960 -0.001 0.000 0.214 33 G C 0.492 175.424 174.900 0.054 0.000 1.140 33 G CA 1.131 46.247 45.100 0.027 0.000 0.800 33 G HN 1.666 nan 8.290 nan 0.000 0.533 34 A N -1.100 121.714 122.820 -0.010 0.000 2.540 34 A HA 0.715 5.035 4.320 -0.001 0.000 0.291 34 A C -1.958 175.617 177.584 -0.015 0.000 1.083 34 A CA -0.608 51.447 52.037 0.031 0.000 0.650 34 A CB 0.661 19.692 19.000 0.051 0.000 1.292 34 A HN 0.165 nan 8.150 nan 0.000 0.435 35 I N 0.291 120.865 120.570 0.008 0.000 2.656 35 I HA 0.366 4.535 4.170 -0.001 0.000 0.292 35 I C -0.701 175.402 176.117 -0.023 0.000 1.144 35 I CA -0.239 61.034 61.300 -0.044 0.000 1.038 35 I CB 2.424 40.349 38.000 -0.125 0.000 1.244 35 I HN 0.714 nan 8.210 nan 0.000 0.420 36 E N 5.024 125.207 120.200 -0.028 0.000 2.133 36 E HA 0.420 4.770 4.350 -0.001 0.000 0.274 36 E C -1.377 175.161 176.600 -0.102 0.000 0.930 36 E CA -0.835 55.580 56.400 0.025 0.000 0.770 36 E CB 2.454 32.253 29.700 0.165 0.000 1.104 36 E HN 0.207 nan 8.360 nan 0.000 0.403 37 L N 3.127 124.301 121.223 -0.082 0.000 2.298 37 L HA 0.490 4.829 4.340 -0.001 0.000 0.284 37 L C -0.174 176.650 176.870 -0.077 0.000 1.013 37 L CA -0.204 54.536 54.840 -0.167 0.000 0.824 37 L CB 1.363 43.355 42.059 -0.111 0.000 1.221 37 L HN 0.502 nan 8.230 nan 0.000 0.418 38 G N 5.839 114.535 108.800 -0.173 0.000 2.338 38 G HA2 0.499 4.459 3.960 -0.001 0.000 0.298 38 G HA3 0.499 4.459 3.960 -0.001 0.000 0.298 38 G C -0.481 174.333 174.900 -0.143 0.000 1.140 38 G CA -0.534 44.596 45.100 0.050 0.000 0.860 38 G HN 0.633 nan 8.290 nan 0.000 0.470 39 I N 4.655 125.173 120.570 -0.088 0.000 2.301 39 I HA 0.190 4.360 4.170 -0.001 0.000 0.292 39 I C -1.618 174.295 176.117 -0.340 0.000 1.046 39 I CA -1.909 59.261 61.300 -0.217 0.000 1.282 39 I CB 1.781 39.800 38.000 0.031 0.000 1.409 39 I HN 0.297 nan 8.210 nan 0.000 0.484 40 P HA 0.007 nan 4.420 nan 0.000 0.266 40 P C -0.998 176.299 177.300 -0.004 0.000 1.195 40 P CA 0.240 62.973 63.100 -0.611 0.000 0.768 40 P CB 0.714 32.078 31.700 -0.558 0.000 0.838 41 F N 1.985 121.983 119.950 0.079 0.000 2.578 41 F HA 0.254 4.780 4.527 -0.001 0.000 0.311 41 F C 1.471 177.318 175.800 0.078 0.000 1.094 41 F CA -0.602 57.435 58.000 0.061 0.000 0.923 41 F CB 1.705 40.660 39.000 -0.074 0.000 1.230 41 F HN 0.339 nan 8.300 nan 0.000 0.450 42 S N 1.204 116.471 115.700 -0.722 0.000 2.387 42 S HA -0.181 4.288 4.470 -0.001 0.000 0.230 42 S C 0.128 174.426 174.600 -0.504 0.000 1.035 42 S CA 1.780 59.649 58.200 -0.552 0.000 1.014 42 S CB -0.503 62.350 63.200 -0.578 0.000 0.836 42 S HN 0.652 nan 8.310 nan 0.000 0.466 43 D N 2.115 121.993 120.400 -0.872 0.000 2.607 43 D HA 0.297 4.936 4.640 -0.001 0.000 0.318 43 D C -2.690 173.465 176.300 -0.242 0.000 1.212 43 D CA -1.313 52.466 54.000 -0.369 0.000 0.861 43 D CB 1.281 41.921 40.800 -0.267 0.000 1.064 43 D HN 0.295 nan 8.370 nan 0.000 0.500 44 P HA 0.062 nan 4.420 nan 0.000 0.225 44 P C 1.092 178.371 177.300 -0.035 0.000 1.768 44 P CA -0.124 62.752 63.100 -0.373 0.000 0.943 44 P CB -0.474 30.922 31.700 -0.507 0.000 1.936 45 I N -2.394 118.211 120.570 0.058 0.000 3.083 45 I HA -0.051 4.119 4.170 -0.001 0.000 0.273 45 I C 1.453 177.636 176.117 0.111 0.000 1.297 45 I CA 0.906 62.257 61.300 0.085 0.000 1.452 45 I CB -0.403 37.647 38.000 0.083 0.000 1.078 45 I HN -0.029 nan 8.210 nan 0.000 0.484 46 A N 0.284 123.235 122.820 0.219 0.000 2.238 46 A HA 0.141 4.461 4.320 -0.001 0.000 0.210 46 A C 0.720 178.327 177.584 0.039 0.000 1.179 46 A CA 0.098 52.202 52.037 0.112 0.000 0.827 46 A CB -0.265 18.787 19.000 0.086 0.000 0.856 46 A HN 0.445 nan 8.150 nan 0.000 0.488 47 D N -0.319 120.101 120.400 0.034 0.000 2.332 47 D HA 0.425 5.064 4.640 -0.001 0.000 0.252 47 D C 0.468 176.720 176.300 -0.080 0.000 1.050 47 D CA 0.067 54.033 54.000 -0.055 0.000 0.970 47 D CB 1.424 42.148 40.800 -0.128 0.000 1.141 47 D HN 0.184 nan 8.370 nan 0.000 0.485 48 G N 0.042 108.789 108.800 -0.088 0.000 2.634 48 G HA2 0.010 3.969 3.960 -0.001 0.000 0.255 48 G HA3 0.010 3.969 3.960 -0.001 0.000 0.255 48 G C 0.947 175.793 174.900 -0.090 0.000 1.205 48 G CA -0.227 44.826 45.100 -0.077 0.000 0.884 48 G HN 0.448 nan 8.290 nan 0.000 0.549 49 K N -0.632 119.727 120.400 -0.068 0.000 2.034 49 K HA -0.179 4.141 4.320 -0.001 0.000 0.214 49 K C 2.569 179.118 176.600 -0.085 0.000 1.051 49 K CA 2.280 58.529 56.287 -0.063 0.000 0.931 49 K CB -0.438 32.042 32.500 -0.034 0.000 0.715 49 K HN 0.502 nan 8.250 nan 0.000 0.446 50 T N 1.324 115.841 114.554 -0.061 0.000 2.652 50 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 50 T C 1.852 176.513 174.700 -0.064 0.000 1.039 50 T CA 1.732 63.803 62.100 -0.049 0.000 1.153 50 T CB -0.178 68.679 68.868 -0.019 0.000 0.863 50 T HN 0.218 nan 8.240 nan 0.000 0.428 51 I N 0.862 121.388 120.570 -0.073 0.000 2.394 51 I HA -0.152 4.018 4.170 -0.001 0.000 0.251 51 I C 2.781 178.773 176.117 -0.208 0.000 1.136 51 I CA 1.074 62.344 61.300 -0.050 0.000 1.425 51 I CB -0.366 37.589 38.000 -0.075 0.000 1.079 51 I HN 0.326 nan 8.210 nan 0.000 0.425 52 Q N 0.537 120.122 119.800 -0.358 0.000 2.084 52 Q HA -0.237 4.102 4.340 -0.001 0.000 0.202 52 Q C 1.987 177.352 176.000 -1.057 0.000 0.978 52 Q CA 1.462 56.852 55.803 -0.689 0.000 0.844 52 Q CB -0.108 28.340 28.738 -0.485 0.000 0.898 52 Q HN 0.550 nan 8.270 nan 0.000 0.426 53 E N 0.422 120.276 120.200 -0.577 0.000 2.153 53 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 53 E C 2.173 178.660 176.600 -0.189 0.000 0.988 53 E CA 1.329 57.508 56.400 -0.367 0.000 0.811 53 E CB 0.018 29.666 29.700 -0.086 0.000 0.746 53 E HN 0.318 nan 8.360 nan 0.000 0.466 54 S N 0.045 115.688 115.700 -0.096 0.000 2.402 54 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 54 S C 1.767 176.409 174.600 0.070 0.000 1.021 54 S CA 0.865 59.086 58.200 0.035 0.000 0.974 54 S CB -0.490 62.775 63.200 0.109 0.000 0.800 54 S HN 0.391 nan 8.310 nan 0.000 0.484 55 H N 0.031 118.997 119.070 -0.174 0.000 2.357 55 H HA -0.046 4.509 4.556 -0.001 0.000 0.301 55 H C 1.915 177.263 175.328 0.032 0.000 1.082 55 H CA 1.756 57.744 56.048 -0.100 0.000 1.342 55 H CB -0.258 29.433 29.762 -0.118 0.000 1.389 55 H HN 0.576 nan 8.280 nan 0.000 0.511 56 Y N 0.861 121.230 120.300 0.115 0.000 2.145 56 Y HA -0.192 4.358 4.550 -0.001 0.000 0.286 56 Y C 2.840 178.764 175.900 0.040 0.000 1.145 56 Y CA 0.277 58.403 58.100 0.044 0.000 1.148 56 Y CB -0.103 38.366 38.460 0.016 0.000 0.981 56 Y HN 0.061 nan 8.280 nan 0.000 0.507 57 R N 0.385 120.996 120.500 0.185 0.000 2.083 57 R HA -0.185 4.154 4.340 -0.001 0.000 0.237 57 R C 2.623 178.985 176.300 0.102 0.000 1.137 57 R CA 1.160 57.332 56.100 0.120 0.000 0.951 57 R CB -0.658 29.695 30.300 0.088 0.000 0.851 57 R HN 0.335 nan 8.270 nan 0.000 0.434 58 A N 1.346 124.215 122.820 0.081 0.000 1.883 58 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 58 A C 2.225 179.889 177.584 0.133 0.000 1.186 58 A CA 1.287 53.364 52.037 0.067 0.000 0.624 58 A CB -0.604 18.352 19.000 -0.074 0.000 0.822 58 A HN 0.185 nan 8.150 nan 0.000 0.444 59 L N -0.991 120.310 121.223 0.129 0.000 2.093 59 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 59 L C 2.597 179.534 176.870 0.111 0.000 1.085 59 L CA 1.155 56.085 54.840 0.151 0.000 0.755 59 L CB -0.460 41.676 42.059 0.130 0.000 0.904 59 L HN 0.228 nan 8.230 nan 0.000 0.435 60 K N 0.763 121.220 120.400 0.095 0.000 2.032 60 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 60 K C 1.438 178.073 176.600 0.058 0.000 1.048 60 K CA 1.511 57.836 56.287 0.064 0.000 0.927 60 K CB -0.691 31.848 32.500 0.064 0.000 0.712 60 K HN 0.507 nan 8.250 nan 0.000 0.441 61 N N 0.369 119.111 118.700 0.071 0.000 2.485 61 N HA 0.007 4.747 4.740 -0.001 0.000 0.199 61 N C 0.139 175.683 175.510 0.057 0.000 1.236 61 N CA 0.230 53.314 53.050 0.057 0.000 0.852 61 N CB 0.106 38.631 38.487 0.063 0.000 1.018 61 N HN 0.250 nan 8.380 nan 0.000 0.457 62 G N 2.037 110.878 108.800 0.068 0.000 2.385 62 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.294 62 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.294 62 G C -0.322 174.614 174.900 0.060 0.000 1.070 62 G CA -0.355 44.776 45.100 0.051 0.000 1.172 62 G HN 0.440 nan 8.290 nan 0.000 0.516 63 F N 1.727 121.673 119.950 -0.007 0.000 2.412 63 F HA 0.694 5.221 4.527 -0.001 0.000 0.348 63 F C 0.207 176.002 175.800 -0.008 0.000 1.102 63 F CA -0.877 57.114 58.000 -0.013 0.000 1.196 63 F CB 0.858 39.854 39.000 -0.007 0.000 1.144 63 F HN 0.051 nan 8.300 nan 0.000 0.541 64 K N 7.363 127.107 120.400 -1.092 0.000 2.221 64 K HA 0.212 4.531 4.320 -0.001 0.000 0.258 64 K C 0.457 176.353 176.600 -1.173 0.000 0.944 64 K CA -0.764 55.057 56.287 -0.776 0.000 0.823 64 K CB 1.831 34.096 32.500 -0.391 0.000 1.113 64 K HN 0.765 nan 8.250 nan 0.000 0.431 65 L N 3.453 124.398 121.223 -0.463 0.000 2.026 65 L HA -0.284 4.056 4.340 -0.001 0.000 0.231 65 L C 1.689 178.413 176.870 -0.243 0.000 1.095 65 L CA 2.135 56.901 54.840 -0.123 0.000 0.810 65 L CB -0.241 41.862 42.059 0.073 0.000 0.909 65 L HN 0.639 nan 8.230 nan 0.000 0.444 66 R N -0.537 119.870 120.500 -0.155 0.000 2.357 66 R HA -0.103 4.236 4.340 -0.001 0.000 0.202 66 R C 1.927 178.218 176.300 -0.014 0.000 1.047 66 R CA 0.788 56.881 56.100 -0.012 0.000 1.034 66 R CB -0.267 30.168 30.300 0.225 0.000 0.875 66 R HN 0.614 nan 8.270 nan 0.000 0.473 67 E N 0.555 120.627 120.200 -0.213 0.000 2.208 67 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 67 E C 1.920 178.612 176.600 0.153 0.000 0.988 67 E CA 0.786 57.133 56.400 -0.088 0.000 0.828 67 E CB 0.079 29.575 29.700 -0.340 0.000 0.763 67 E HN 0.359 nan 8.360 nan 0.000 0.478 68 A N 0.705 123.579 122.820 0.089 0.000 1.902 68 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 68 A C 1.733 179.379 177.584 0.103 0.000 1.181 68 A CA 1.098 53.219 52.037 0.141 0.000 0.623 68 A CB -0.614 18.416 19.000 0.050 0.000 0.818 68 A HN 0.171 nan 8.150 nan 0.000 0.443 69 F N -1.890 118.167 119.950 0.178 0.000 2.171 69 F HA -0.102 4.424 4.527 -0.001 0.000 0.300 69 F C 2.010 177.891 175.800 0.135 0.000 1.090 69 F CA 0.337 58.401 58.000 0.107 0.000 1.293 69 F CB -1.189 37.851 39.000 0.067 0.000 1.013 69 F HN 0.567 nan 8.300 nan 0.000 0.486 70 W N 1.334 122.745 121.300 0.185 0.000 2.335 70 W HA -0.212 4.448 4.660 -0.001 0.000 0.311 70 W C 2.219 178.799 176.519 0.101 0.000 1.213 70 W CA 2.076 59.488 57.345 0.112 0.000 1.274 70 W CB -0.510 28.985 29.460 0.059 0.000 1.148 70 W HN -0.006 nan 8.180 nan 0.000 0.498 71 I N -0.168 120.586 120.570 0.307 0.000 2.163 71 I HA -0.371 3.799 4.170 -0.001 0.000 0.243 71 I C 2.215 178.316 176.117 -0.026 0.000 1.085 71 I CA 1.666 63.022 61.300 0.093 0.000 1.347 71 I CB -1.286 36.832 38.000 0.197 0.000 1.044 71 I HN -0.136 nan 8.210 nan 0.000 0.408 72 V N 0.862 120.815 119.914 0.064 0.000 2.261 72 V HA -0.324 3.796 4.120 -0.001 0.000 0.246 72 V C 2.564 178.703 176.094 0.074 0.000 1.047 72 V CA 2.019 64.378 62.300 0.099 0.000 1.015 72 V CB -0.710 31.198 31.823 0.142 0.000 0.642 72 V HN 0.395 nan 8.190 nan 0.000 0.446 73 K N -0.287 120.113 120.400 0.001 0.000 2.015 73 K HA -0.260 4.060 4.320 -0.001 0.000 0.216 73 K C 2.255 178.777 176.600 -0.131 0.000 1.052 73 K CA 1.993 58.242 56.287 -0.063 0.000 0.937 73 K CB -0.177 32.268 32.500 -0.091 0.000 0.719 73 K HN 0.388 nan 8.250 nan 0.000 0.446 74 E N 0.066 120.074 120.200 -0.319 0.000 2.085 74 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 74 E C 1.819 178.356 176.600 -0.104 0.000 0.994 74 E CA 1.010 57.210 56.400 -0.332 0.000 0.801 74 E CB -0.393 28.866 29.700 -0.735 0.000 0.743 74 E HN 0.349 nan 8.360 nan 0.000 0.453 75 F N 2.109 121.939 119.950 -0.200 0.000 2.126 75 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 75 F C 2.158 177.951 175.800 -0.013 0.000 1.096 75 F CA 1.311 59.243 58.000 -0.113 0.000 1.255 75 F CB 0.056 39.005 39.000 -0.085 0.000 0.997 75 F HN -0.131 nan 8.300 nan 0.000 0.479 76 R N 0.719 121.218 120.500 -0.003 0.000 2.200 76 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 76 R C 2.170 178.406 176.300 -0.106 0.000 1.127 76 R CA 1.142 57.196 56.100 -0.075 0.000 0.989 76 R CB -0.616 29.685 30.300 0.001 0.000 0.869 76 R HN 0.418 nan 8.270 nan 0.000 0.459 77 R N -0.801 119.676 120.500 -0.038 0.000 2.189 77 R HA -0.091 4.248 4.340 -0.001 0.000 0.223 77 R C 0.937 177.117 176.300 -0.201 0.000 1.092 77 R CA 1.139 57.194 56.100 -0.075 0.000 0.989 77 R CB -0.096 30.188 30.300 -0.028 0.000 0.876 77 R HN 0.399 nan 8.270 nan 0.000 0.457 78 H N -1.959 116.943 119.070 -0.279 0.000 3.046 78 H HA 0.292 4.848 4.556 -0.001 0.000 0.262 78 H C -0.107 174.998 175.328 -0.372 0.000 1.044 78 H CA -0.170 55.708 56.048 -0.284 0.000 1.209 78 H CB 1.002 30.607 29.762 -0.261 0.000 1.507 78 H HN -0.058 nan 8.280 nan 0.000 0.507 79 S N -0.417 115.040 115.700 -0.405 0.000 2.579 79 S HA 0.417 4.887 4.470 -0.001 0.000 0.272 79 S C 0.198 174.643 174.600 -0.258 0.000 1.141 79 S CA -0.142 57.806 58.200 -0.421 0.000 0.843 79 S CB 1.191 63.916 63.200 -0.792 0.000 1.122 79 S HN 0.157 nan 8.310 nan 0.000 0.468 80 S N 1.064 116.698 115.700 -0.110 0.000 2.629 80 S HA 0.256 4.725 4.470 -0.001 0.000 0.236 80 S C 0.350 174.986 174.600 0.059 0.000 1.010 80 S CA -0.272 57.916 58.200 -0.020 0.000 0.981 80 S CB -0.117 63.071 63.200 -0.020 0.000 0.919 80 S HN 0.668 nan 8.310 nan 0.000 0.514 81 T N 5.535 120.154 114.554 0.107 0.000 2.905 81 T HA 0.174 4.523 4.350 -0.001 0.000 0.299 81 T C -2.571 172.253 174.700 0.206 0.000 1.024 81 T CA -0.131 62.079 62.100 0.182 0.000 1.151 81 T CB 0.140 69.175 68.868 0.279 0.000 0.987 81 T HN 0.226 nan 8.240 nan 0.000 0.535 82 P HA 0.182 nan 4.420 nan 0.000 0.264 82 P C -0.535 176.859 177.300 0.156 0.000 1.183 82 P CA 0.191 63.384 63.100 0.156 0.000 0.763 82 P CB 0.315 32.117 31.700 0.169 0.000 0.807 83 I N 3.026 123.681 120.570 0.142 0.000 2.436 83 I HA 0.280 4.450 4.170 -0.001 0.000 0.289 83 I C -0.554 175.629 176.117 0.110 0.000 1.010 83 I CA -0.987 60.374 61.300 0.102 0.000 1.098 83 I CB 2.120 40.170 38.000 0.084 0.000 1.266 83 I HN -0.044 nan 8.210 nan 0.000 0.434 84 V N 6.828 126.806 119.914 0.107 0.000 2.384 84 V HA 0.317 4.437 4.120 -0.001 0.000 0.287 84 V C -0.242 175.903 176.094 0.085 0.000 1.020 84 V CA -0.692 61.675 62.300 0.110 0.000 0.850 84 V CB 1.870 33.782 31.823 0.150 0.000 0.987 84 V HN 0.402 nan 8.190 nan 0.000 0.436 85 L N 5.953 127.235 121.223 0.098 0.000 2.290 85 L HA 0.537 4.877 4.340 -0.001 0.000 0.284 85 L C -0.165 176.786 176.870 0.135 0.000 1.078 85 L CA 0.364 55.277 54.840 0.121 0.000 0.815 85 L CB 1.003 43.161 42.059 0.165 0.000 1.162 85 L HN 0.777 nan 8.230 nan 0.000 0.435 86 M N 5.180 124.864 119.600 0.139 0.000 2.205 86 M HA 0.540 5.019 4.480 -0.001 0.000 0.344 86 M C -0.644 175.741 176.300 0.142 0.000 1.085 86 M CA 0.056 55.439 55.300 0.139 0.000 1.001 86 M CB 1.334 34.063 32.600 0.216 0.000 1.626 86 M HN 0.743 nan 8.290 nan 0.000 0.442 87 T N 2.667 117.265 114.554 0.073 0.000 2.769 87 T HA 0.494 4.844 4.350 -0.001 0.000 0.306 87 T C -1.710 172.926 174.700 -0.106 0.000 1.400 87 T CA -0.408 61.730 62.100 0.062 0.000 1.007 87 T CB 0.899 69.807 68.868 0.066 0.000 1.392 87 T HN 0.550 nan 8.240 nan 0.000 0.500 88 Y N 1.216 121.405 120.300 -0.186 0.000 2.374 88 Y HA 0.391 4.940 4.550 -0.001 0.000 0.322 88 Y C 1.097 176.821 175.900 -0.293 0.000 1.275 88 Y CA -0.414 57.499 58.100 -0.311 0.000 1.307 88 Y CB 0.480 38.498 38.460 -0.737 0.000 1.282 88 Y HN 0.776 nan 8.280 nan 0.000 0.509 89 Y N 1.605 121.753 120.300 -0.253 0.000 2.181 89 Y HA -0.286 4.264 4.550 -0.001 0.000 0.288 89 Y C 2.188 177.992 175.900 -0.159 0.000 1.146 89 Y CA 1.915 59.887 58.100 -0.213 0.000 1.164 89 Y CB -0.653 37.705 38.460 -0.169 0.000 0.982 89 Y HN 0.851 nan 8.280 nan 0.000 0.515 90 N N -0.205 118.363 118.700 -0.220 0.000 2.064 90 N HA -0.240 4.500 4.740 -0.001 0.000 0.200 90 N C -0.979 174.432 175.510 -0.164 0.000 1.028 90 N CA 2.913 55.867 53.050 -0.160 0.000 0.880 90 N CB -1.144 37.291 38.487 -0.088 0.000 1.062 90 N HN 0.211 nan 8.380 nan 0.000 0.454 91 P HA -0.089 nan 4.420 nan 0.000 0.215 91 P C 1.262 178.349 177.300 -0.354 0.000 1.153 91 P CA 1.207 64.191 63.100 -0.193 0.000 0.853 91 P CB 0.006 31.601 31.700 -0.176 0.000 0.788 92 I N -2.309 117.936 120.570 -0.541 0.000 2.142 92 I HA -0.289 3.880 4.170 -0.001 0.000 0.240 92 I C 2.431 178.359 176.117 -0.314 0.000 1.078 92 I CA 1.550 62.504 61.300 -0.576 0.000 1.343 92 I CB -0.803 36.950 38.000 -0.412 0.000 1.046 92 I HN -0.079 nan 8.210 nan 0.000 0.405 93 Y N 2.123 122.053 120.300 -0.616 0.000 2.151 93 Y HA -0.266 4.284 4.550 -0.001 0.000 0.284 93 Y C 2.639 178.420 175.900 -0.198 0.000 1.166 93 Y CA 1.657 59.470 58.100 -0.478 0.000 1.163 93 Y CB -0.330 37.747 38.460 -0.638 0.000 0.974 93 Y HN 0.012 nan 8.280 nan 0.000 0.511 94 R N -0.620 119.760 120.500 -0.201 0.000 2.189 94 R HA 0.011 4.350 4.340 -0.001 0.000 0.218 94 R C 2.161 178.377 176.300 -0.141 0.000 1.074 94 R CA 0.875 56.865 56.100 -0.183 0.000 0.991 94 R CB -0.281 29.995 30.300 -0.040 0.000 0.883 94 R HN 0.380 nan 8.270 nan 0.000 0.457 95 A N 0.413 123.172 122.820 -0.102 0.000 2.169 95 A HA 0.336 4.655 4.320 -0.001 0.000 0.210 95 A C 0.680 178.270 177.584 0.010 0.000 1.168 95 A CA 0.567 52.602 52.037 -0.004 0.000 0.813 95 A CB 0.478 19.535 19.000 0.096 0.000 0.861 95 A HN 0.332 nan 8.150 nan 0.000 0.481 96 G N -0.911 107.862 108.800 -0.045 0.000 3.421 96 G HA2 0.032 3.992 3.960 -0.001 0.000 0.686 96 G HA3 0.032 3.992 3.960 -0.001 0.000 0.686 96 G C 0.351 175.314 174.900 0.105 0.000 1.056 96 G CA -0.416 44.682 45.100 -0.004 0.000 0.891 96 G HN 0.668 nan 8.290 nan 0.000 0.514 97 V N 4.044 124.036 119.914 0.130 0.000 2.220 97 V HA -0.337 3.782 4.120 -0.001 0.000 0.250 97 V C 3.041 179.272 176.094 0.228 0.000 1.053 97 V CA 3.011 65.459 62.300 0.247 0.000 1.019 97 V CB -0.770 31.220 31.823 0.279 0.000 0.646 97 V HN 0.910 nan 8.190 nan 0.000 0.455 98 R N -0.046 120.531 120.500 0.129 0.000 2.103 98 R HA -0.217 4.122 4.340 -0.001 0.000 0.242 98 R C 2.287 178.634 176.300 0.078 0.000 1.142 98 R CA 2.080 58.224 56.100 0.074 0.000 0.960 98 R CB -0.386 29.934 30.300 0.033 0.000 0.858 98 R HN 0.640 nan 8.270 nan 0.000 0.439 99 N N 0.034 118.793 118.700 0.098 0.000 2.043 99 N HA -0.221 4.518 4.740 -0.001 0.000 0.193 99 N C 1.625 177.215 175.510 0.133 0.000 1.037 99 N CA 1.549 54.653 53.050 0.090 0.000 0.851 99 N CB -0.513 38.034 38.487 0.100 0.000 1.027 99 N HN 0.167 nan 8.380 nan 0.000 0.422 100 F N 2.112 122.114 119.950 0.086 0.000 2.069 100 F HA -0.085 4.441 4.527 -0.001 0.000 0.298 100 F C 2.320 178.200 175.800 0.134 0.000 1.113 100 F CA 1.115 59.218 58.000 0.171 0.000 1.214 100 F CB -0.572 38.555 39.000 0.212 0.000 0.978 100 F HN -0.062 nan 8.300 nan 0.000 0.474 101 L N -0.170 121.140 121.223 0.145 0.000 2.042 101 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 101 L C 2.786 179.580 176.870 -0.127 0.000 1.076 101 L CA 1.308 56.143 54.840 -0.009 0.000 0.749 101 L CB -1.276 40.805 42.059 0.036 0.000 0.893 101 L HN 0.272 nan 8.230 nan 0.000 0.432 102 A N -0.017 122.743 122.820 -0.100 0.000 1.877 102 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 102 A C 2.515 179.953 177.584 -0.243 0.000 1.186 102 A CA 1.855 53.813 52.037 -0.132 0.000 0.620 102 A CB -0.770 18.179 19.000 -0.085 0.000 0.822 102 A HN 0.416 nan 8.150 nan 0.000 0.443 103 A N -0.364 122.243 122.820 -0.354 0.000 1.969 103 A HA 0.206 4.526 4.320 -0.001 0.000 0.218 103 A C 2.454 179.438 177.584 -1.000 0.000 1.169 103 A CA 1.943 53.571 52.037 -0.681 0.000 0.635 103 A CB -0.878 17.642 19.000 -0.799 0.000 0.810 103 A HN 0.992 nan 8.150 nan 0.000 0.445 104 A N 0.126 122.505 122.820 -0.735 0.000 1.855 104 A HA -0.133 4.186 4.320 -0.001 0.000 0.215 104 A C 2.077 179.529 177.584 -0.220 0.000 1.191 104 A CA 2.296 54.106 52.037 -0.378 0.000 0.613 104 A CB -0.488 18.373 19.000 -0.232 0.000 0.829 104 A HN 0.440 nan 8.150 nan 0.000 0.442 105 K N 0.234 120.521 120.400 -0.187 0.000 2.020 105 K HA -0.092 4.227 4.320 -0.001 0.000 0.212 105 K C 2.023 178.551 176.600 -0.120 0.000 1.050 105 K CA 1.998 58.217 56.287 -0.114 0.000 0.929 105 K CB -0.768 31.673 32.500 -0.098 0.000 0.714 105 K HN 0.338 nan 8.250 nan 0.000 0.443 106 A N 0.205 122.923 122.820 -0.170 0.000 1.948 106 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 106 A C 2.190 179.699 177.584 -0.125 0.000 1.177 106 A CA 2.664 54.613 52.037 -0.147 0.000 0.636 106 A CB -1.107 17.785 19.000 -0.180 0.000 0.815 106 A HN 0.600 nan 8.150 nan 0.000 0.449 107 S N -2.476 113.130 115.700 -0.157 0.000 2.461 107 S HA 0.349 4.818 4.470 -0.001 0.000 0.228 107 S C 1.415 176.015 174.600 0.001 0.000 1.005 107 S CA 1.293 59.457 58.200 -0.060 0.000 0.942 107 S CB -0.031 63.176 63.200 0.010 0.000 0.776 107 S HN 1.899 nan 8.310 nan 0.000 0.514 108 G N -0.059 108.738 108.800 -0.006 0.000 2.227 108 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.168 108 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.168 108 G C -0.070 174.862 174.900 0.054 0.000 1.006 108 G CA -0.238 44.880 45.100 0.029 0.000 0.684 108 G HN 0.539 nan 8.290 nan 0.000 0.489 109 V N 1.720 121.662 119.914 0.047 0.000 2.740 109 V HA 0.245 4.364 4.120 -0.001 0.000 0.303 109 V C 1.017 177.139 176.094 0.046 0.000 1.054 109 V CA 0.978 63.315 62.300 0.062 0.000 1.106 109 V CB 1.320 33.181 31.823 0.062 0.000 0.957 109 V HN 0.312 nan 8.190 nan 0.000 0.486 110 D N 2.348 122.788 120.400 0.067 0.000 2.463 110 D HA 0.211 4.851 4.640 -0.001 0.000 0.237 110 D C 0.702 177.038 176.300 0.060 0.000 1.013 110 D CA 0.961 54.998 54.000 0.063 0.000 0.910 110 D CB 1.084 41.936 40.800 0.087 0.000 1.080 110 D HN 0.691 nan 8.370 nan 0.000 0.498 111 G N 0.462 109.306 108.800 0.075 0.000 2.660 111 G HA2 0.618 4.577 3.960 -0.001 0.000 0.294 111 G HA3 0.618 4.577 3.960 -0.001 0.000 0.294 111 G C -1.635 173.298 174.900 0.056 0.000 1.369 111 G CA -0.497 44.635 45.100 0.054 0.000 0.912 111 G HN 0.065 nan 8.290 nan 0.000 0.479 112 I N 0.437 121.033 120.570 0.044 0.000 2.647 112 I HA 0.668 4.837 4.170 -0.001 0.000 0.295 112 I C -1.618 174.501 176.117 0.004 0.000 1.078 112 I CA -1.293 60.064 61.300 0.096 0.000 1.048 112 I CB 2.220 40.364 38.000 0.240 0.000 1.239 112 I HN 0.439 nan 8.210 nan 0.000 0.421 113 L N 8.717 129.932 121.223 -0.014 0.000 2.342 113 L HA 0.536 4.875 4.340 -0.001 0.000 0.276 113 L C -1.446 175.353 176.870 -0.118 0.000 0.997 113 L CA -0.389 54.379 54.840 -0.119 0.000 0.838 113 L CB 1.561 43.573 42.059 -0.078 0.000 1.224 113 L HN 0.319 nan 8.230 nan 0.000 0.416 114 V N 6.728 126.490 119.914 -0.254 0.000 2.304 114 V HA 0.158 4.278 4.120 -0.001 0.000 0.269 114 V C 1.358 177.276 176.094 -0.294 0.000 1.036 114 V CA -0.347 61.781 62.300 -0.288 0.000 0.840 114 V CB 0.938 32.474 31.823 -0.478 0.000 1.036 114 V HN 0.774 nan 8.190 nan 0.000 0.466 115 V N 3.356 123.075 119.914 -0.326 0.000 2.278 115 V HA -0.188 3.932 4.120 -0.001 0.000 0.251 115 V C 1.431 177.344 176.094 -0.301 0.000 1.062 115 V CA 2.362 64.440 62.300 -0.371 0.000 1.038 115 V CB -0.359 31.019 31.823 -0.742 0.000 0.646 115 V HN 1.122 nan 8.190 nan 0.000 0.447 116 D N -0.676 119.540 120.400 -0.307 0.000 2.980 116 D HA 0.187 4.827 4.640 -0.001 0.000 0.333 116 D C -0.129 176.052 176.300 -0.198 0.000 1.356 116 D CA -0.606 53.290 54.000 -0.173 0.000 0.847 116 D CB 0.037 40.798 40.800 -0.064 0.000 1.122 116 D HN 0.273 nan 8.370 nan 0.000 0.475 117 L N 1.715 122.773 121.223 -0.274 0.000 2.562 117 L HA 0.268 4.608 4.340 -0.001 0.000 0.271 117 L C -2.302 174.369 176.870 -0.332 0.000 1.167 117 L CA -1.088 53.484 54.840 -0.448 0.000 0.917 117 L CB 0.115 41.915 42.059 -0.432 0.000 1.187 117 L HN -0.098 nan 8.230 nan 0.000 0.482 118 P HA -0.021 nan 4.420 nan 0.000 0.267 118 P C 0.947 178.159 177.300 -0.147 0.000 1.209 118 P CA -0.062 62.880 63.100 -0.265 0.000 0.763 118 P CB 0.972 32.456 31.700 -0.360 0.000 0.816 119 V N 4.906 124.789 119.914 -0.053 0.000 2.370 119 V HA -0.299 3.820 4.120 -0.001 0.000 0.252 119 V C 1.697 177.833 176.094 0.070 0.000 1.068 119 V CA 1.923 64.229 62.300 0.010 0.000 1.061 119 V CB -1.176 30.658 31.823 0.019 0.000 0.656 119 V HN 0.515 nan 8.190 nan 0.000 0.455 120 F N 1.181 121.072 119.950 -0.097 0.000 2.154 120 F HA -0.207 4.319 4.527 -0.001 0.000 0.301 120 F C 2.073 177.940 175.800 0.112 0.000 1.087 120 F CA 2.417 60.391 58.000 -0.043 0.000 1.274 120 F CB -0.436 38.477 39.000 -0.144 0.000 1.009 120 F HN 0.461 nan 8.300 nan 0.000 0.485 121 H N -1.322 117.686 119.070 -0.103 0.000 2.520 121 H HA 0.366 4.921 4.556 -0.001 0.000 0.284 121 H C 1.959 177.262 175.328 -0.042 0.000 1.037 121 H CA -0.026 55.931 56.048 -0.151 0.000 1.168 121 H CB 0.240 29.926 29.762 -0.126 0.000 1.497 121 H HN 0.306 nan 8.280 nan 0.000 0.547 122 A N 1.789 124.665 122.820 0.093 0.000 1.841 122 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 122 A C 2.160 179.858 177.584 0.190 0.000 1.199 122 A CA 1.242 53.375 52.037 0.159 0.000 0.621 122 A CB -0.093 18.961 19.000 0.089 0.000 0.835 122 A HN 0.137 nan 8.150 nan 0.000 0.445 123 K N -0.153 120.297 120.400 0.082 0.000 2.015 123 K HA -0.245 4.075 4.320 -0.001 0.000 0.216 123 K C 1.990 178.631 176.600 0.069 0.000 1.052 123 K CA 1.865 58.185 56.287 0.054 0.000 0.937 123 K CB -0.911 31.589 32.500 -0.000 0.000 0.719 123 K HN 0.815 nan 8.250 nan 0.000 0.446 124 E N 0.101 120.327 120.200 0.042 0.000 2.070 124 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 124 E C 2.068 178.729 176.600 0.103 0.000 1.004 124 E CA 1.279 57.700 56.400 0.035 0.000 0.805 124 E CB -0.280 29.405 29.700 -0.025 0.000 0.744 124 E HN 0.239 nan 8.360 nan 0.000 0.451 125 F N 2.009 121.991 119.950 0.053 0.000 2.069 125 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 125 F C 2.666 178.529 175.800 0.105 0.000 1.113 125 F CA 2.639 60.700 58.000 0.101 0.000 1.214 125 F CB -0.953 38.124 39.000 0.128 0.000 0.978 125 F HN 0.195 nan 8.300 nan 0.000 0.474 126 T N -2.039 112.587 114.554 0.120 0.000 2.720 126 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 126 T C 1.742 176.404 174.700 -0.063 0.000 1.037 126 T CA 1.723 63.847 62.100 0.040 0.000 1.144 126 T CB -0.806 68.169 68.868 0.179 0.000 0.864 126 T HN 0.497 nan 8.240 nan 0.000 0.444 127 E N 0.995 121.175 120.200 -0.034 0.000 2.051 127 E HA -0.022 4.328 4.350 -0.001 0.000 0.192 127 E C 2.278 178.831 176.600 -0.078 0.000 0.991 127 E CA 1.390 57.765 56.400 -0.041 0.000 0.799 127 E CB -0.357 29.331 29.700 -0.020 0.000 0.748 127 E HN 0.554 nan 8.360 nan 0.000 0.449 128 I N 1.151 121.655 120.570 -0.111 0.000 2.179 128 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 128 I C 2.606 178.619 176.117 -0.174 0.000 1.088 128 I CA 0.878 62.106 61.300 -0.120 0.000 1.357 128 I CB -0.414 37.526 38.000 -0.100 0.000 1.051 128 I HN 0.090 nan 8.210 nan 0.000 0.409 129 A N 0.963 123.594 122.820 -0.315 0.000 1.883 129 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 129 A C 2.469 179.965 177.584 -0.145 0.000 1.186 129 A CA 2.046 53.907 52.037 -0.294 0.000 0.624 129 A CB -0.737 18.001 19.000 -0.437 0.000 0.822 129 A HN 0.373 nan 8.150 nan 0.000 0.444 130 R N -0.165 120.269 120.500 -0.111 0.000 2.070 130 R HA -0.172 4.168 4.340 -0.001 0.000 0.233 130 R C 2.045 178.314 176.300 -0.053 0.000 1.137 130 R CA 1.851 57.915 56.100 -0.059 0.000 0.945 130 R CB -0.365 29.913 30.300 -0.038 0.000 0.845 130 R HN 0.681 nan 8.270 nan 0.000 0.430 131 E N -0.153 120.013 120.200 -0.057 0.000 2.160 131 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 131 E C 1.448 178.019 176.600 -0.047 0.000 0.991 131 E CA 0.958 57.331 56.400 -0.045 0.000 0.810 131 E CB 0.097 29.772 29.700 -0.042 0.000 0.742 131 E HN 0.350 nan 8.360 nan 0.000 0.466 132 E N -0.632 119.531 120.200 -0.062 0.000 2.479 132 E HA 0.048 4.397 4.350 -0.001 0.000 0.193 132 E C 0.903 177.469 176.600 -0.055 0.000 1.049 132 E CA 0.498 56.862 56.400 -0.060 0.000 0.870 132 E CB 0.797 30.456 29.700 -0.069 0.000 0.944 132 E HN 0.341 nan 8.360 nan 0.000 0.492 133 G N 1.689 110.460 108.800 -0.049 0.000 2.182 133 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.248 133 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.248 133 G C 0.072 174.953 174.900 -0.032 0.000 1.042 133 G CA -0.039 45.040 45.100 -0.036 0.000 0.775 133 G HN 0.155 nan 8.290 nan 0.000 0.501 134 I N 0.238 120.781 120.570 -0.044 0.000 2.406 134 I HA 0.351 4.521 4.170 -0.001 0.000 0.290 134 I C 0.675 176.777 176.117 -0.025 0.000 0.999 134 I CA -0.920 60.362 61.300 -0.031 0.000 1.124 134 I CB 1.586 39.560 38.000 -0.044 0.000 1.289 134 I HN 0.049 nan 8.210 nan 0.000 0.441 135 K N 3.448 123.850 120.400 0.004 0.000 2.237 135 K HA 0.323 4.643 4.320 -0.001 0.000 0.270 135 K C 0.275 176.878 176.600 0.005 0.000 1.015 135 K CA -0.350 55.946 56.287 0.015 0.000 0.949 135 K CB 0.902 33.425 32.500 0.038 0.000 0.976 135 K HN 0.681 nan 8.250 nan 0.000 0.472 136 T N -1.675 112.897 114.554 0.030 0.000 2.837 136 T HA 0.411 4.760 4.350 -0.001 0.000 0.285 136 T C -0.196 174.464 174.700 -0.067 0.000 0.984 136 T CA -0.890 61.221 62.100 0.018 0.000 1.049 136 T CB 0.985 69.997 68.868 0.240 0.000 0.947 136 T HN 0.135 nan 8.240 nan 0.000 0.472 137 V N 3.860 123.611 119.914 -0.271 0.000 2.443 137 V HA 0.512 4.631 4.120 -0.001 0.000 0.293 137 V C -1.000 174.865 176.094 -0.381 0.000 1.021 137 V CA -0.821 61.244 62.300 -0.392 0.000 0.848 137 V CB 0.749 32.201 31.823 -0.617 0.000 0.998 137 V HN 0.877 nan 8.190 nan 0.000 0.424 138 F N 4.182 124.092 119.950 -0.068 0.000 2.492 138 F HA 0.640 5.166 4.527 -0.001 0.000 0.327 138 F C 0.071 175.901 175.800 0.050 0.000 1.079 138 F CA -0.652 57.349 58.000 0.001 0.000 0.967 138 F CB 1.826 40.832 39.000 0.011 0.000 1.169 138 F HN 0.327 nan 8.300 nan 0.000 0.472 139 L N 2.418 123.763 121.223 0.202 0.000 2.334 139 L HA 0.911 5.251 4.340 -0.001 0.000 0.275 139 L C -0.984 175.938 176.870 0.087 0.000 1.036 139 L CA -0.434 54.474 54.840 0.115 0.000 0.807 139 L CB 1.364 43.440 42.059 0.028 0.000 1.231 139 L HN 0.757 nan 8.230 nan 0.000 0.438 140 A N 3.455 126.298 122.820 0.039 0.000 2.520 140 A HA 0.865 5.185 4.320 -0.001 0.000 0.298 140 A C -1.200 176.392 177.584 0.014 0.000 1.051 140 A CA -0.128 51.933 52.037 0.039 0.000 0.690 140 A CB 1.627 20.669 19.000 0.069 0.000 1.281 140 A HN 0.986 nan 8.150 nan 0.000 0.402 141 A N 1.968 124.795 122.820 0.011 0.000 2.344 141 A HA 0.890 5.210 4.320 -0.001 0.000 0.307 141 A C -2.179 175.414 177.584 0.015 0.000 1.151 141 A CA -1.913 50.129 52.037 0.008 0.000 0.842 141 A CB 0.467 19.467 19.000 -0.001 0.000 1.350 141 A HN 0.434 nan 8.150 nan 0.000 0.459 142 P HA -0.154 nan 4.420 nan 0.000 0.220 142 P C 0.608 177.916 177.300 0.014 0.000 1.144 142 P CA 1.572 64.662 63.100 -0.016 0.000 0.800 142 P CB 0.028 31.710 31.700 -0.030 0.000 0.772 143 N N -2.208 116.512 118.700 0.033 0.000 2.268 143 N HA 0.005 4.745 4.740 -0.001 0.000 0.204 143 N C -0.452 175.065 175.510 0.013 0.000 1.124 143 N CA 0.276 53.340 53.050 0.024 0.000 0.838 143 N CB -0.719 37.783 38.487 0.025 0.000 0.994 143 N HN -0.079 nan 8.380 nan 0.000 0.489 144 T N 4.095 118.657 114.554 0.014 0.000 2.749 144 T HA 0.291 4.640 4.350 -0.001 0.000 0.295 144 T C -2.367 172.340 174.700 0.012 0.000 0.936 144 T CA -0.925 61.182 62.100 0.013 0.000 1.060 144 T CB 1.750 70.630 68.868 0.020 0.000 0.904 144 T HN 0.241 nan 8.240 nan 0.000 0.500 145 P HA 0.314 nan 4.420 nan 0.000 0.281 145 P C 0.178 177.483 177.300 0.008 0.000 1.249 145 P CA -0.469 62.635 63.100 0.007 0.000 0.810 145 P CB 1.063 32.764 31.700 0.003 0.000 1.008 146 D N 1.214 121.620 120.400 0.009 0.000 2.170 146 D HA -0.216 4.423 4.640 -0.001 0.000 0.193 146 D C 1.561 177.864 176.300 0.005 0.000 1.004 146 D CA 1.785 55.791 54.000 0.011 0.000 0.860 146 D CB -0.276 40.530 40.800 0.010 0.000 0.931 146 D HN 0.469 nan 8.370 nan 0.000 0.448 147 E N 0.076 120.276 120.200 0.001 0.000 2.085 147 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 147 E C 2.054 178.649 176.600 -0.009 0.000 0.994 147 E CA 0.803 57.201 56.400 -0.004 0.000 0.801 147 E CB -0.186 29.511 29.700 -0.005 0.000 0.743 147 E HN 0.219 nan 8.360 nan 0.000 0.453 148 R N 0.147 120.642 120.500 -0.008 0.000 2.115 148 R HA 0.011 4.351 4.340 -0.001 0.000 0.226 148 R C 2.198 178.488 176.300 -0.016 0.000 1.100 148 R CA 0.539 56.629 56.100 -0.016 0.000 0.980 148 R CB -0.172 30.122 30.300 -0.011 0.000 0.875 148 R HN 0.206 nan 8.270 nan 0.000 0.445 149 L N 0.801 122.024 121.223 0.001 0.000 2.042 149 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 149 L C 2.505 179.374 176.870 -0.001 0.000 1.076 149 L CA 1.416 56.263 54.840 0.012 0.000 0.749 149 L CB -0.396 41.681 42.059 0.028 0.000 0.893 149 L HN 0.099 nan 8.230 nan 0.000 0.432 150 K N 0.209 120.605 120.400 -0.006 0.000 2.026 150 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 150 K C 1.778 178.357 176.600 -0.036 0.000 1.048 150 K CA 1.677 57.957 56.287 -0.012 0.000 0.929 150 K CB -0.567 31.928 32.500 -0.009 0.000 0.713 150 K HN 0.061 nan 8.250 nan 0.000 0.439 151 V N 0.978 120.862 119.914 -0.049 0.000 2.490 151 V HA -0.193 3.926 4.120 -0.001 0.000 0.250 151 V C 2.233 178.241 176.094 -0.143 0.000 1.061 151 V CA 1.756 64.007 62.300 -0.082 0.000 1.064 151 V CB -0.391 31.386 31.823 -0.077 0.000 0.670 151 V HN 0.294 nan 8.190 nan 0.000 0.461 152 I N 0.101 120.593 120.570 -0.130 0.000 2.286 152 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 152 I C 2.337 178.372 176.117 -0.135 0.000 1.104 152 I CA 1.768 62.951 61.300 -0.195 0.000 1.397 152 I CB -0.377 37.581 38.000 -0.071 0.000 1.072 152 I HN 0.325 nan 8.210 nan 0.000 0.417 153 D N 1.149 121.522 120.400 -0.046 0.000 2.144 153 D HA -0.218 4.421 4.640 -0.001 0.000 0.199 153 D C 1.628 177.914 176.300 -0.023 0.000 0.984 153 D CA 1.357 55.355 54.000 -0.004 0.000 0.834 153 D CB -0.032 40.778 40.800 0.016 0.000 0.955 153 D HN 0.199 nan 8.370 nan 0.000 0.465 154 D N -0.859 119.510 120.400 -0.052 0.000 2.312 154 D HA -0.052 4.588 4.640 -0.001 0.000 0.211 154 D C 1.709 177.969 176.300 -0.066 0.000 0.964 154 D CA 0.529 54.500 54.000 -0.047 0.000 0.877 154 D CB -0.061 40.711 40.800 -0.047 0.000 0.924 154 D HN 0.408 nan 8.370 nan 0.000 0.515 155 M N -0.331 119.186 119.600 -0.138 0.000 2.465 155 M HA 0.035 4.514 4.480 -0.001 0.000 0.249 155 M C 0.262 176.550 176.300 -0.020 0.000 1.130 155 M CA 0.383 55.584 55.300 -0.165 0.000 1.067 155 M CB 0.598 32.913 32.600 -0.475 0.000 1.394 155 M HN -0.279 nan 8.290 nan 0.000 0.483 156 T N 1.116 115.683 114.554 0.022 0.000 2.814 156 T HA 0.130 4.480 4.350 -0.001 0.000 0.297 156 T C 1.201 175.973 174.700 0.121 0.000 0.956 156 T CA 0.061 62.267 62.100 0.177 0.000 1.123 156 T CB 0.881 69.850 68.868 0.168 0.000 0.902 156 T HN 0.378 nan 8.240 nan 0.000 0.528 157 T N -0.347 114.284 114.554 0.128 0.000 3.010 157 T HA 0.308 4.657 4.350 -0.001 0.000 0.257 157 T C 1.677 176.419 174.700 0.071 0.000 1.020 157 T CA 0.148 62.295 62.100 0.078 0.000 0.938 157 T CB 0.378 69.284 68.868 0.063 0.000 1.049 157 T HN 0.564 nan 8.240 nan 0.000 0.522 158 G N 1.547 110.388 108.800 0.068 0.000 2.764 158 G HA2 0.549 4.509 3.960 -0.001 0.000 0.218 158 G HA3 0.549 4.509 3.960 -0.001 0.000 0.218 158 G C -0.039 174.987 174.900 0.209 0.000 1.304 158 G CA 0.035 45.185 45.100 0.082 0.000 0.847 158 G HN 0.701 nan 8.290 nan 0.000 0.610 159 F N -1.884 118.125 119.950 0.098 0.000 2.765 159 F HA 0.574 5.100 4.527 -0.001 0.000 0.313 159 F C -1.330 174.583 175.800 0.189 0.000 1.136 159 F CA -1.702 56.359 58.000 0.102 0.000 0.952 159 F CB 0.811 39.857 39.000 0.077 0.000 1.268 159 F HN 0.098 nan 8.300 nan 0.000 0.441 160 V N 2.826 122.985 119.914 0.408 0.000 2.530 160 V HA 0.179 4.299 4.120 -0.001 0.000 0.282 160 V C -0.908 175.512 176.094 0.543 0.000 1.048 160 V CA -0.294 62.212 62.300 0.343 0.000 0.997 160 V CB 0.855 32.830 31.823 0.253 0.000 0.987 160 V HN 0.723 nan 8.190 nan 0.000 0.477 161 Y N 6.201 126.655 120.300 0.256 0.000 2.369 161 Y HA 0.550 5.099 4.550 -0.001 0.000 0.337 161 Y C -0.370 175.640 175.900 0.184 0.000 0.961 161 Y CA -1.600 56.666 58.100 0.278 0.000 1.186 161 Y CB 0.903 39.491 38.460 0.213 0.000 1.139 161 Y HN 0.510 nan 8.280 nan 0.000 0.494 162 L N 7.846 129.144 121.223 0.125 0.000 2.276 162 L HA 0.571 4.911 4.340 -0.001 0.000 0.286 162 L C -0.130 176.725 176.870 -0.025 0.000 1.061 162 L CA -0.984 53.895 54.840 0.064 0.000 0.807 162 L CB 0.757 42.942 42.059 0.211 0.000 1.177 162 L HN 0.467 nan 8.230 nan 0.000 0.429 163 V N 0.212 120.117 119.914 -0.015 0.000 3.046 163 V HA 0.808 4.927 4.120 -0.001 0.000 0.316 163 V C -0.308 175.838 176.094 0.087 0.000 1.104 163 V CA -0.609 61.696 62.300 0.008 0.000 1.006 163 V CB 1.984 33.658 31.823 -0.248 0.000 1.058 163 V HN 0.708 nan 8.190 nan 0.000 0.440 164 S N 1.321 117.059 115.700 0.063 0.000 2.776 164 S HA 0.513 4.983 4.470 -0.001 0.000 0.284 164 S C 0.102 174.723 174.600 0.035 0.000 1.160 164 S CA -0.631 57.548 58.200 -0.035 0.000 1.051 164 S CB 1.083 64.041 63.200 -0.403 0.000 1.037 164 S HN 0.807 nan 8.310 nan 0.000 0.485 165 L N 4.281 125.506 121.223 0.003 0.000 2.552 165 L HA 0.069 4.409 4.340 -0.001 0.000 0.227 165 L C 1.157 177.960 176.870 -0.112 0.000 1.146 165 L CA 0.668 55.456 54.840 -0.088 0.000 0.858 165 L CB -0.373 41.590 42.059 -0.159 0.000 0.969 165 L HN 0.749 nan 8.230 nan 0.000 0.451 166 Y N 0.537 120.763 120.300 -0.123 0.000 2.315 166 Y HA -0.064 4.485 4.550 -0.001 0.000 0.288 166 Y C 1.965 177.806 175.900 -0.099 0.000 1.154 166 Y CA 0.679 58.710 58.100 -0.116 0.000 1.229 166 Y CB -0.994 37.373 38.460 -0.155 0.000 0.980 166 Y HN 0.260 nan 8.280 nan 0.000 0.540 167 G N -0.067 108.763 108.800 0.051 0.000 2.692 167 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.248 167 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.248 167 G C 0.121 175.018 174.900 -0.005 0.000 1.340 167 G CA -0.139 44.968 45.100 0.012 0.000 0.896 167 G HN 0.479 nan 8.290 nan 0.000 0.570 168 T N -1.687 112.862 114.554 -0.009 0.000 2.824 168 T HA 0.669 5.019 4.350 -0.001 0.000 0.277 168 T C 1.126 175.833 174.700 0.012 0.000 0.975 168 T CA 0.647 62.734 62.100 -0.021 0.000 0.966 168 T CB 1.231 70.113 68.868 0.025 0.000 1.054 168 T HN 1.875 nan 8.240 nan 0.000 0.533 174 E N 1.823 122.102 120.200 0.132 0.000 2.356 174 E HA 0.390 4.739 4.350 -0.001 0.000 0.275 174 E C -0.649 175.918 176.600 -0.055 0.000 0.904 174 E CA -0.973 55.488 56.400 0.101 0.000 0.757 174 E CB 1.835 31.596 29.700 0.102 0.000 1.232 174 E HN 0.227 nan 8.360 nan 0.000 0.442 175 I N 3.194 123.675 120.570 -0.147 0.000 2.598 175 I HA 0.104 4.274 4.170 -0.001 0.000 0.284 175 I C -1.824 174.156 176.117 -0.229 0.000 1.140 175 I CA -2.368 58.736 61.300 -0.325 0.000 1.420 175 I CB -0.860 36.777 38.000 -0.605 0.000 1.387 175 I HN 0.329 nan 8.210 nan 0.000 0.553 176 P HA 0.067 nan 4.420 nan 0.000 0.268 176 P C 0.495 177.657 177.300 -0.230 0.000 1.204 176 P CA -0.410 62.542 63.100 -0.247 0.000 0.768 176 P CB 0.928 32.406 31.700 -0.370 0.000 0.842 177 K N 1.438 121.791 120.400 -0.080 0.000 2.144 177 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 177 K C 1.903 178.441 176.600 -0.105 0.000 1.047 177 K CA 1.824 58.114 56.287 0.004 0.000 0.927 177 K CB -1.285 31.200 32.500 -0.024 0.000 0.716 177 K HN 0.504 nan 8.250 nan 0.000 0.454 178 T N 0.399 114.774 114.554 -0.298 0.000 2.867 178 T HA -0.051 4.298 4.350 -0.001 0.000 0.268 178 T C 1.772 176.222 174.700 -0.417 0.000 1.057 178 T CA 1.322 63.202 62.100 -0.368 0.000 1.136 178 T CB -0.063 68.463 68.868 -0.570 0.000 0.874 178 T HN 0.336 nan 8.240 nan 0.000 0.466 179 A N -0.511 121.941 122.820 -0.613 0.000 1.897 179 A HA 0.038 4.357 4.320 -0.001 0.000 0.215 179 A C 2.030 179.341 177.584 -0.454 0.000 1.181 179 A CA 1.242 52.737 52.037 -0.902 0.000 0.620 179 A CB -1.080 16.985 19.000 -1.560 0.000 0.821 179 A HN 0.689 nan 8.150 nan 0.000 0.443 180 Y N -0.239 119.939 120.300 -0.204 0.000 2.207 180 Y HA -0.278 4.271 4.550 -0.001 0.000 0.287 180 Y C 2.362 178.254 175.900 -0.013 0.000 1.156 180 Y CA 1.511 59.603 58.100 -0.014 0.000 1.182 180 Y CB -0.176 38.266 38.460 -0.030 0.000 0.979 180 Y HN 0.548 nan 8.280 nan 0.000 0.521 181 D N -0.036 120.416 120.400 0.086 0.000 2.144 181 D HA -0.192 4.447 4.640 -0.001 0.000 0.199 181 D C 1.971 178.293 176.300 0.037 0.000 0.984 181 D CA 0.777 54.800 54.000 0.038 0.000 0.834 181 D CB -0.164 40.623 40.800 -0.022 0.000 0.955 181 D HN 0.207 nan 8.370 nan 0.000 0.465 182 L N -0.017 121.209 121.223 0.004 0.000 2.141 182 L HA 0.035 4.374 4.340 -0.001 0.000 0.209 182 L C 1.858 178.813 176.870 0.142 0.000 1.094 182 L CA 1.157 56.025 54.840 0.047 0.000 0.763 182 L CB -0.610 41.452 42.059 0.005 0.000 0.908 182 L HN 0.222 nan 8.230 nan 0.000 0.437 183 L N -0.292 121.059 121.223 0.213 0.000 2.044 183 L HA -0.107 4.233 4.340 -0.001 0.000 0.205 183 L C 2.731 179.693 176.870 0.154 0.000 1.075 183 L CA 1.847 56.826 54.840 0.232 0.000 0.747 183 L CB -0.774 41.471 42.059 0.309 0.000 0.903 183 L HN 0.333 nan 8.230 nan 0.000 0.435 184 R N -0.644 119.938 120.500 0.138 0.000 2.083 184 R HA -0.167 4.172 4.340 -0.001 0.000 0.237 184 R C 2.459 178.802 176.300 0.071 0.000 1.137 184 R CA 1.761 57.917 56.100 0.092 0.000 0.951 184 R CB -0.193 30.150 30.300 0.073 0.000 0.851 184 R HN 0.337 nan 8.270 nan 0.000 0.434 185 R N -0.276 120.264 120.500 0.066 0.000 2.096 185 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 185 R C 2.342 178.677 176.300 0.060 0.000 1.127 185 R CA 1.303 57.434 56.100 0.052 0.000 0.968 185 R CB -0.319 30.006 30.300 0.042 0.000 0.861 185 R HN 0.292 nan 8.270 nan 0.000 0.440 186 A N 1.465 124.333 122.820 0.080 0.000 1.902 186 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 186 A C 1.777 179.408 177.584 0.079 0.000 1.181 186 A CA 1.287 53.376 52.037 0.087 0.000 0.623 186 A CB -0.137 18.934 19.000 0.117 0.000 0.818 186 A HN 0.043 nan 8.150 nan 0.000 0.443 187 K N -0.543 119.905 120.400 0.080 0.000 2.439 187 K HA -0.010 4.310 4.320 -0.001 0.000 0.197 187 K C 1.767 178.398 176.600 0.052 0.000 1.041 187 K CA 0.892 57.220 56.287 0.068 0.000 0.970 187 K CB -0.201 32.341 32.500 0.071 0.000 0.773 187 K HN 0.550 nan 8.250 nan 0.000 0.479 188 R N 0.200 120.729 120.500 0.048 0.000 2.276 188 R HA 0.195 4.534 4.340 -0.001 0.000 0.196 188 R C 1.506 177.825 176.300 0.031 0.000 0.961 188 R CA 0.375 56.496 56.100 0.036 0.000 1.024 188 R CB 0.303 30.622 30.300 0.032 0.000 0.940 188 R HN 0.084 nan 8.270 nan 0.000 0.480 189 I N -1.505 119.086 120.570 0.036 0.000 4.398 189 I HA 0.114 4.283 4.170 -0.001 0.000 0.310 189 I C 0.112 176.249 176.117 0.033 0.000 1.232 189 I CA -0.321 60.998 61.300 0.030 0.000 1.312 189 I CB 0.722 38.739 38.000 0.029 0.000 1.347 189 I HN -0.036 nan 8.210 nan 0.000 0.454 190 C N 2.187 121.514 119.300 0.046 0.000 2.637 190 C HA 0.158 4.617 4.460 -0.001 0.000 0.418 190 C C 1.952 176.969 174.990 0.044 0.000 1.319 190 C CA -0.120 58.928 59.018 0.051 0.000 1.949 190 C CB 0.169 27.954 27.740 0.076 0.000 2.639 190 C HN 0.392 nan 8.230 nan 0.000 0.594 191 R N 1.185 121.708 120.500 0.037 0.000 2.189 191 R HA 0.048 4.387 4.340 -0.001 0.000 0.203 191 R C 0.726 177.046 176.300 0.033 0.000 1.012 191 R CA 0.269 56.386 56.100 0.029 0.000 1.015 191 R CB 0.001 30.313 30.300 0.020 0.000 0.938 191 R HN 0.705 nan 8.270 nan 0.000 0.472 192 N N 1.767 120.497 118.700 0.049 0.000 2.399 192 N HA 0.021 4.761 4.740 -0.001 0.000 0.250 192 N C -0.259 175.291 175.510 0.067 0.000 1.272 192 N CA 0.405 53.492 53.050 0.062 0.000 0.928 192 N CB 0.694 39.243 38.487 0.103 0.000 1.158 192 N HN 0.014 nan 8.380 nan 0.000 0.463 193 K N 0.299 120.723 120.400 0.041 0.000 2.138 193 K HA 0.309 4.629 4.320 -0.001 0.000 0.251 193 K C -0.229 176.468 176.600 0.161 0.000 1.015 193 K CA -0.497 55.796 56.287 0.011 0.000 0.917 193 K CB 0.893 33.248 32.500 -0.241 0.000 1.021 193 K HN 0.379 nan 8.250 nan 0.000 0.485 194 V N -2.009 118.025 119.914 0.200 0.000 2.735 194 V HA 0.833 4.952 4.120 -0.001 0.000 0.310 194 V C -0.970 175.308 176.094 0.306 0.000 1.061 194 V CA -0.821 61.658 62.300 0.298 0.000 0.913 194 V CB 1.622 33.573 31.823 0.213 0.000 1.005 194 V HN 0.844 nan 8.190 nan 0.000 0.428 195 A N 3.788 126.816 122.820 0.348 0.000 2.356 195 A HA 0.984 5.304 4.320 -0.001 0.000 0.323 195 A C -0.331 177.351 177.584 0.163 0.000 1.119 195 A CA -0.256 51.862 52.037 0.137 0.000 0.790 195 A CB 1.950 20.897 19.000 -0.089 0.000 1.273 195 A HN 2.301 nan 8.150 nan 0.000 0.452 196 V N -0.954 118.914 119.914 -0.077 0.000 2.604 196 V HA 0.897 5.016 4.120 -0.001 0.000 0.305 196 V C 0.120 176.083 176.094 -0.217 0.000 1.043 196 V CA -0.011 62.048 62.300 -0.402 0.000 0.888 196 V CB 1.483 32.649 31.823 -1.096 0.000 0.995 196 V HN 1.436 nan 8.190 nan 0.000 0.429 197 G N 2.902 111.615 108.800 -0.145 0.000 3.678 197 G HA2 0.550 4.510 3.960 -0.001 0.000 0.344 197 G HA3 0.550 4.510 3.960 -0.001 0.000 0.344 197 G C -0.359 174.657 174.900 0.193 0.000 1.450 197 G CA -0.261 44.885 45.100 0.077 0.000 1.078 197 G HN 0.771 nan 8.290 nan 0.000 0.474 198 F N 1.174 121.087 119.950 -0.063 0.000 2.639 198 F HA 0.255 4.781 4.527 -0.001 0.000 0.302 198 F C 1.642 177.375 175.800 -0.111 0.000 1.097 198 F CA -0.224 57.706 58.000 -0.117 0.000 1.294 198 F CB 1.146 40.029 39.000 -0.195 0.000 1.027 198 F HN 0.573 nan 8.300 nan 0.000 0.550 199 G N 2.370 111.235 108.800 0.108 0.000 2.341 199 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.278 199 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.278 199 G C -0.219 174.714 174.900 0.055 0.000 1.111 199 G CA 0.009 45.142 45.100 0.056 0.000 0.982 199 G HN 0.333 nan 8.290 nan 0.000 0.502 200 V N -1.244 118.720 119.914 0.084 0.000 2.715 200 V HA 0.826 4.945 4.120 -0.001 0.000 0.299 200 V C 0.922 177.159 176.094 0.239 0.000 1.054 200 V CA 1.036 63.462 62.300 0.210 0.000 1.077 200 V CB 1.613 33.532 31.823 0.160 0.000 0.972 200 V HN 1.577 nan 8.190 nan 0.000 0.484 201 S N 1.612 117.536 115.700 0.373 0.000 2.820 201 S HA 0.401 4.870 4.470 -0.001 0.000 0.265 201 S C 0.110 174.686 174.600 -0.041 0.000 1.043 201 S CA -0.587 57.685 58.200 0.120 0.000 1.245 201 S CB -0.066 63.204 63.200 0.116 0.000 1.187 201 S HN 0.824 nan 8.310 nan 0.000 0.673 202 K N 0.698 120.950 120.400 -0.246 0.000 2.385 202 K HA 0.555 4.874 4.320 -0.001 0.000 0.248 202 K C 0.271 176.728 176.600 -0.238 0.000 0.955 202 K CA -1.057 55.014 56.287 -0.360 0.000 0.816 202 K CB 1.451 33.568 32.500 -0.638 0.000 1.250 202 K HN -0.068 nan 8.250 nan 0.000 0.434 203 R N 2.150 122.565 120.500 -0.141 0.000 2.105 203 R HA -0.177 4.162 4.340 -0.001 0.000 0.239 203 R C 1.554 177.830 176.300 -0.040 0.000 1.135 203 R CA 2.297 58.355 56.100 -0.070 0.000 0.967 203 R CB -0.200 30.069 30.300 -0.052 0.000 0.861 203 R HN 0.826 nan 8.270 nan 0.000 0.442 204 E N -1.393 118.765 120.200 -0.070 0.000 2.268 204 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 204 E C 1.372 178.050 176.600 0.131 0.000 0.995 204 E CA 1.250 57.658 56.400 0.013 0.000 0.836 204 E CB -0.456 29.249 29.700 0.008 0.000 0.763 204 E HN 0.667 nan 8.360 nan 0.000 0.491 205 H N 0.459 119.559 119.070 0.051 0.000 2.357 205 H HA -0.055 4.500 4.556 -0.001 0.000 0.301 205 H C 2.278 177.638 175.328 0.054 0.000 1.082 205 H CA 1.210 57.297 56.048 0.065 0.000 1.342 205 H CB 0.351 30.138 29.762 0.042 0.000 1.389 205 H HN 0.024 nan 8.280 nan 0.000 0.511 206 V N 0.508 120.515 119.914 0.156 0.000 2.358 206 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 206 V C 2.445 178.580 176.094 0.068 0.000 1.047 206 V CA 1.319 63.665 62.300 0.076 0.000 1.035 206 V CB -0.341 31.502 31.823 0.032 0.000 0.658 206 V HN 0.238 nan 8.190 nan 0.000 0.452 207 V N -0.482 119.474 119.914 0.070 0.000 2.295 207 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 207 V C 2.656 178.800 176.094 0.083 0.000 1.049 207 V CA 2.361 64.697 62.300 0.060 0.000 1.024 207 V CB -0.738 31.114 31.823 0.047 0.000 0.648 207 V HN 0.595 nan 8.190 nan 0.000 0.447 208 S N -0.303 115.472 115.700 0.124 0.000 2.353 208 S HA -0.169 4.300 4.470 -0.001 0.000 0.222 208 S C 1.972 176.683 174.600 0.186 0.000 1.035 208 S CA 1.843 60.139 58.200 0.160 0.000 1.025 208 S CB -0.380 62.971 63.200 0.253 0.000 0.902 208 S HN 0.480 nan 8.310 nan 0.000 0.440 209 L N 0.896 122.233 121.223 0.190 0.000 2.042 209 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 209 L C 2.474 179.399 176.870 0.092 0.000 1.076 209 L CA 1.297 56.227 54.840 0.151 0.000 0.749 209 L CB -0.595 41.493 42.059 0.049 0.000 0.893 209 L HN 0.356 nan 8.230 nan 0.000 0.432 210 L N -0.315 120.946 121.223 0.064 0.000 2.093 210 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 210 L C 2.692 179.596 176.870 0.056 0.000 1.085 210 L CA 1.138 56.007 54.840 0.049 0.000 0.755 210 L CB -0.480 41.600 42.059 0.036 0.000 0.904 210 L HN 0.260 nan 8.230 nan 0.000 0.435 211 K N 0.251 120.688 120.400 0.061 0.000 2.057 211 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 211 K C 1.551 178.182 176.600 0.052 0.000 1.049 211 K CA 1.193 57.509 56.287 0.049 0.000 0.931 211 K CB 0.167 32.693 32.500 0.044 0.000 0.714 211 K HN 0.145 nan 8.250 nan 0.000 0.440 212 E N -0.635 119.612 120.200 0.079 0.000 2.494 212 E HA 0.022 4.372 4.350 -0.001 0.000 0.193 212 E C 0.923 177.577 176.600 0.090 0.000 1.074 212 E CA 0.787 57.237 56.400 0.084 0.000 0.867 212 E CB 0.708 30.492 29.700 0.141 0.000 0.924 212 E HN 0.639 nan 8.360 nan 0.000 0.502 213 G N 0.466 109.312 108.800 0.077 0.000 2.231 213 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.206 213 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.206 213 G C 0.547 175.492 174.900 0.075 0.000 0.996 213 G CA -0.129 45.014 45.100 0.072 0.000 0.645 213 G HN 0.475 nan 8.290 nan 0.000 0.498 214 A N 0.406 123.267 122.820 0.068 0.000 2.522 214 A HA 0.563 4.883 4.320 -0.001 0.000 0.256 214 A C 1.114 178.738 177.584 0.066 0.000 1.086 214 A CA 1.122 53.186 52.037 0.045 0.000 0.763 214 A CB -0.056 18.931 19.000 -0.021 0.000 1.024 214 A HN 0.461 nan 8.150 nan 0.000 0.502 215 N N 1.549 120.321 118.700 0.120 0.000 2.270 215 N HA 0.162 4.902 4.740 -0.001 0.000 0.181 215 N C 0.750 176.406 175.510 0.243 0.000 1.016 215 N CA 1.400 54.569 53.050 0.198 0.000 0.870 215 N CB 0.169 38.795 38.487 0.232 0.000 0.979 215 N HN 0.774 nan 8.380 nan 0.000 0.431 216 G N -0.812 108.035 108.800 0.077 0.000 2.682 216 G HA2 0.549 4.508 3.960 -0.001 0.000 0.300 216 G HA3 0.549 4.508 3.960 -0.001 0.000 0.300 216 G C -1.629 173.100 174.900 -0.285 0.000 1.391 216 G CA -0.394 44.499 45.100 -0.344 0.000 0.990 216 G HN -0.086 nan 8.290 nan 0.000 0.501 217 V N 1.852 121.605 119.914 -0.269 0.000 2.378 217 V HA 0.402 4.522 4.120 -0.001 0.000 0.288 217 V C 0.181 176.169 176.094 -0.176 0.000 1.016 217 V CA -0.736 61.452 62.300 -0.188 0.000 0.840 217 V CB 1.336 33.091 31.823 -0.113 0.000 0.994 217 V HN 0.590 nan 8.190 nan 0.000 0.431 218 V N 5.676 125.515 119.914 -0.124 0.000 2.607 218 V HA 0.385 4.505 4.120 -0.001 0.000 0.289 218 V C -0.008 176.086 176.094 -0.001 0.000 1.053 218 V CA -0.239 62.024 62.300 -0.062 0.000 0.996 218 V CB 1.896 33.732 31.823 0.022 0.000 0.995 218 V HN 0.622 nan 8.190 nan 0.000 0.476 219 V N 4.284 124.211 119.914 0.021 0.000 2.380 219 V HA 0.639 4.759 4.120 -0.001 0.000 0.286 219 V C 0.637 176.794 176.094 0.105 0.000 1.015 219 V CA 0.441 62.768 62.300 0.045 0.000 0.834 219 V CB 0.861 32.692 31.823 0.014 0.000 1.009 219 V HN 0.995 nan 8.190 nan 0.000 0.428 220 G N 2.089 110.968 108.800 0.132 0.000 2.766 220 G HA2 0.011 3.971 3.960 -0.001 0.000 0.201 220 G HA3 0.011 3.971 3.960 -0.001 0.000 0.201 220 G C 1.396 176.392 174.900 0.160 0.000 1.177 220 G CA 0.947 46.190 45.100 0.238 0.000 0.773 220 G HN 0.520 nan 8.290 nan 0.000 0.648 221 S N 1.543 117.290 115.700 0.079 0.000 2.380 221 S HA -0.152 4.317 4.470 -0.001 0.000 0.229 221 S C 2.657 177.283 174.600 0.043 0.000 1.043 221 S CA 1.712 59.941 58.200 0.048 0.000 1.038 221 S CB -0.375 62.840 63.200 0.025 0.000 0.872 221 S HN 0.608 nan 8.310 nan 0.000 0.456 222 A N 0.809 123.655 122.820 0.044 0.000 2.015 222 A HA 0.068 4.387 4.320 -0.001 0.000 0.219 222 A C 2.053 179.641 177.584 0.007 0.000 1.163 222 A CA 0.951 53.003 52.037 0.024 0.000 0.646 222 A CB -0.466 18.549 19.000 0.026 0.000 0.806 222 A HN 0.469 nan 8.150 nan 0.000 0.448 223 L N -1.226 120.007 121.223 0.018 0.000 2.084 223 L HA -0.050 4.290 4.340 -0.001 0.000 0.202 223 L C 2.440 179.289 176.870 -0.034 0.000 1.074 223 L CA 0.639 55.467 54.840 -0.020 0.000 0.757 223 L CB -0.811 41.241 42.059 -0.012 0.000 0.918 223 L HN 0.168 nan 8.230 nan 0.000 0.444 224 V N 0.776 120.707 119.914 0.027 0.000 2.380 224 V HA -0.348 3.772 4.120 -0.001 0.000 0.251 224 V C 2.676 178.768 176.094 -0.004 0.000 1.063 224 V CA 2.078 64.398 62.300 0.033 0.000 1.055 224 V CB -0.562 31.331 31.823 0.117 0.000 0.657 224 V HN 0.455 nan 8.190 nan 0.000 0.455 225 K N 0.059 120.455 120.400 -0.006 0.000 2.009 225 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 225 K C 2.080 178.649 176.600 -0.052 0.000 1.049 225 K CA 2.115 58.389 56.287 -0.023 0.000 0.929 225 K CB -0.316 32.173 32.500 -0.018 0.000 0.714 225 K HN 0.425 nan 8.250 nan 0.000 0.440 226 I N 0.985 121.513 120.570 -0.070 0.000 2.264 226 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 226 I C 2.211 178.250 176.117 -0.130 0.000 1.111 226 I CA 1.168 62.402 61.300 -0.110 0.000 1.382 226 I CB -0.162 37.782 38.000 -0.094 0.000 1.060 226 I HN 0.246 nan 8.210 nan 0.000 0.418 227 I N 0.493 120.983 120.570 -0.134 0.000 2.493 227 I HA -0.169 4.001 4.170 -0.001 0.000 0.254 227 I C 2.447 178.543 176.117 -0.036 0.000 1.160 227 I CA 1.259 62.481 61.300 -0.131 0.000 1.445 227 I CB -0.568 37.350 38.000 -0.137 0.000 1.086 227 I HN 0.254 nan 8.210 nan 0.000 0.433 228 G N 0.264 109.045 108.800 -0.032 0.000 2.572 228 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.216 228 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.216 228 G C 1.393 176.278 174.900 -0.026 0.000 1.133 228 G CA 0.211 45.306 45.100 -0.010 0.000 0.791 228 G HN 0.450 nan 8.290 nan 0.000 0.538 229 E N -0.140 120.023 120.200 -0.062 0.000 2.340 229 E HA 0.107 4.456 4.350 -0.001 0.000 0.198 229 E C 1.645 178.183 176.600 -0.104 0.000 0.961 229 E CA 0.231 56.579 56.400 -0.087 0.000 0.905 229 E CB 0.260 29.885 29.700 -0.126 0.000 0.884 229 E HN 0.119 nan 8.360 nan 0.000 0.491 230 K N 0.475 120.811 120.400 -0.106 0.000 2.360 230 K HA 0.186 4.506 4.320 -0.001 0.000 0.196 230 K C 1.075 177.694 176.600 0.032 0.000 1.049 230 K CA 0.677 56.919 56.287 -0.076 0.000 1.049 230 K CB 1.143 33.566 32.500 -0.128 0.000 0.881 230 K HN 0.179 nan 8.250 nan 0.000 0.542 231 G N 2.522 111.353 108.800 0.052 0.000 2.596 231 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.295 231 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.295 231 G C 0.750 175.792 174.900 0.236 0.000 1.240 231 G CA 0.647 45.822 45.100 0.124 0.000 0.985 231 G HN 0.303 nan 8.290 nan 0.000 0.555 232 R N 1.172 121.797 120.500 0.209 0.000 2.211 232 R HA -0.067 4.272 4.340 -0.001 0.000 0.240 232 R C 1.556 178.028 176.300 0.288 0.000 1.144 232 R CA 1.593 57.835 56.100 0.236 0.000 0.992 232 R CB -0.193 30.181 30.300 0.122 0.000 0.869 232 R HN 0.599 nan 8.270 nan 0.000 0.462 233 E N -0.151 120.191 120.200 0.236 0.000 2.419 233 E HA 0.098 4.447 4.350 -0.001 0.000 0.190 233 E C 1.011 177.800 176.600 0.315 0.000 1.040 233 E CA 0.156 56.706 56.400 0.250 0.000 0.900 233 E CB 0.613 30.437 29.700 0.207 0.000 1.054 233 E HN 0.264 nan 8.360 nan 0.000 0.462 234 A N 0.945 123.920 122.820 0.257 0.000 2.066 234 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 234 A C 2.162 179.808 177.584 0.104 0.000 1.157 234 A CA 1.173 53.278 52.037 0.113 0.000 0.670 234 A CB -0.561 18.283 19.000 -0.260 0.000 0.804 234 A HN 0.177 nan 8.150 nan 0.000 0.453 235 T N 1.014 115.694 114.554 0.211 0.000 2.531 235 T HA -0.269 4.081 4.350 -0.001 0.000 0.261 235 T C 1.698 176.450 174.700 0.086 0.000 1.141 235 T CA 2.258 64.486 62.100 0.214 0.000 1.176 235 T CB -0.457 68.586 68.868 0.293 0.000 0.863 235 T HN 0.674 nan 8.240 nan 0.000 0.424 236 E N 0.834 121.037 120.200 0.006 0.000 2.118 236 E HA -0.071 4.279 4.350 -0.001 0.000 0.195 236 E C 1.890 178.346 176.600 -0.240 0.000 0.992 236 E CA 1.195 57.492 56.400 -0.171 0.000 0.804 236 E CB -0.673 28.814 29.700 -0.355 0.000 0.741 236 E HN 0.624 nan 8.360 nan 0.000 0.458 237 F N 0.222 120.162 119.950 -0.018 0.000 2.259 237 F HA 0.010 4.536 4.527 -0.001 0.000 0.298 237 F C 1.968 177.728 175.800 -0.067 0.000 1.088 237 F CA 0.547 58.522 58.000 -0.041 0.000 1.358 237 F CB -0.331 38.640 39.000 -0.050 0.000 1.040 237 F HN -0.053 nan 8.300 nan 0.000 0.505 238 L N 0.099 121.366 121.223 0.074 0.000 2.017 238 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 238 L C 2.365 179.222 176.870 -0.021 0.000 1.073 238 L CA 1.552 56.383 54.840 -0.016 0.000 0.745 238 L CB -0.667 41.336 42.059 -0.094 0.000 0.894 238 L HN 0.107 nan 8.230 nan 0.000 0.432 239 K N -0.215 120.190 120.400 0.008 0.000 1.991 239 K HA -0.172 4.147 4.320 -0.001 0.000 0.212 239 K C 2.204 178.739 176.600 -0.108 0.000 1.049 239 K CA 1.094 57.382 56.287 0.001 0.000 0.932 239 K CB -0.170 32.400 32.500 0.115 0.000 0.717 239 K HN 0.066 nan 8.250 nan 0.000 0.441 240 K N 1.455 121.820 120.400 -0.059 0.000 2.059 240 K HA -0.220 4.099 4.320 -0.001 0.000 0.212 240 K C 2.085 178.639 176.600 -0.076 0.000 1.050 240 K CA 1.609 57.859 56.287 -0.061 0.000 0.927 240 K CB -0.313 32.168 32.500 -0.032 0.000 0.714 240 K HN -0.003 nan 8.250 nan 0.000 0.447 241 K N 1.177 121.547 120.400 -0.050 0.000 2.026 241 K HA -0.077 4.242 4.320 -0.001 0.000 0.208 241 K C 1.963 178.493 176.600 -0.116 0.000 1.048 241 K CA 1.268 57.522 56.287 -0.055 0.000 0.929 241 K CB -0.522 31.963 32.500 -0.025 0.000 0.713 241 K HN -0.068 nan 8.250 nan 0.000 0.439 242 V N 1.588 121.392 119.914 -0.183 0.000 2.490 242 V HA -0.198 3.922 4.120 -0.001 0.000 0.250 242 V C 2.020 177.884 176.094 -0.384 0.000 1.061 242 V CA 2.104 64.234 62.300 -0.284 0.000 1.064 242 V CB -0.479 31.115 31.823 -0.381 0.000 0.670 242 V HN 0.417 nan 8.190 nan 0.000 0.461 243 E N -0.188 119.769 120.200 -0.406 0.000 2.106 243 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 243 E C 2.229 178.738 176.600 -0.151 0.000 0.984 243 E CA 1.162 57.377 56.400 -0.308 0.000 0.806 243 E CB -0.106 29.477 29.700 -0.195 0.000 0.750 243 E HN 0.712 nan 8.360 nan 0.000 0.458 244 E N 1.372 121.501 120.200 -0.118 0.000 2.077 244 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 244 E C 2.101 178.658 176.600 -0.072 0.000 0.989 244 E CA 0.765 57.121 56.400 -0.074 0.000 0.800 244 E CB -0.027 29.639 29.700 -0.058 0.000 0.746 244 E HN 0.233 nan 8.360 nan 0.000 0.452 245 L N 0.571 121.743 121.223 -0.086 0.000 2.275 245 L HA -0.105 4.235 4.340 -0.001 0.000 0.215 245 L C 2.235 179.071 176.870 -0.058 0.000 1.119 245 L CA 0.489 55.290 54.840 -0.066 0.000 0.790 245 L CB -0.082 41.940 42.059 -0.062 0.000 0.919 245 L HN 0.253 nan 8.230 nan 0.000 0.443 246 L N -0.813 120.363 121.223 -0.077 0.000 2.554 246 L HA 0.231 4.571 4.340 -0.001 0.000 0.225 246 L C 1.099 177.954 176.870 -0.024 0.000 1.104 246 L CA 0.247 55.059 54.840 -0.045 0.000 0.866 246 L CB -0.030 41.998 42.059 -0.052 0.000 1.047 246 L HN 0.372 nan 8.230 nan 0.000 0.468 247 G N 2.293 111.072 108.800 -0.034 0.000 2.324 247 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.292 247 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.292 247 G C -0.098 174.798 174.900 -0.006 0.000 1.079 247 G CA 0.675 45.764 45.100 -0.019 0.000 1.026 247 G HN 0.465 nan 8.290 nan 0.000 0.506 248 I N 0.000 120.563 120.570 -0.011 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.308 61.300 0.013 0.000 1.566 248 I CB 0.000 38.029 38.000 0.048 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494