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 2rgn_1_A DATA FIRST_RESID 35 DATA SEQUENCE RSRRELKLLL LGTGESGKST FIKQMRIIHG SGYSDEDKRG FTKLVYQNIF DATA SEQUENCE TAMQAMIRAM DTLKIPYKYE HNKAHAQLVR EVDVEKVSAF ENPYVDAIKS DATA SEQUENCE LWNDPGIQEC YDRRREYQLS DSTKYYLNDL DRVADPSYLP TQQDVLRVRV DATA SEQUENCE PTTGIIEYPF DLQSVIFRMV DVGGQRSERR KWIHCFENVT SIMFLVALSE DATA SEQUENCE YDQVLVESDN ENRMEESKAL FRTIITYPWF QNSSVILFLN KKDLLEEKIM DATA SEQUENCE YSHLVDYFPE YDGPQRDAQA AREFILKMFV DLNPDSDKII YSHFTCATDT DATA SEQUENCE ENIRFVFAAV KDTILQLNLK EYNL 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 35 R HA 0.000 nan 4.340 nan 0.000 0.208 35 R C 0.000 176.274 176.300 -0.044 0.000 0.893 35 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 35 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 36 S N 0.103 115.777 115.700 -0.044 0.000 2.593 36 S HA 0.298 4.765 4.470 -0.005 0.000 0.269 36 S C 0.399 174.957 174.600 -0.069 0.000 1.334 36 S CA -0.034 58.132 58.200 -0.057 0.000 1.015 36 S CB 0.526 63.699 63.200 -0.046 0.000 0.912 36 S HN 0.436 nan 8.310 nan 0.000 0.541 37 R N 1.570 122.017 120.500 -0.089 0.000 2.711 37 R HA 0.184 4.521 4.340 -0.005 0.000 0.350 37 R C 0.307 176.541 176.300 -0.109 0.000 1.146 37 R CA -0.258 55.782 56.100 -0.099 0.000 1.190 37 R CB 0.186 30.411 30.300 -0.125 0.000 1.312 37 R HN 0.594 nan 8.270 nan 0.000 0.635 38 R N 0.528 120.969 120.500 -0.098 0.000 2.541 38 R HA 0.141 4.478 4.340 -0.005 0.000 0.245 38 R C -0.261 175.950 176.300 -0.148 0.000 1.154 38 R CA 0.215 56.246 56.100 -0.115 0.000 1.179 38 R CB 0.184 30.432 30.300 -0.086 0.000 1.189 38 R HN 0.260 nan 8.270 nan 0.000 0.526 39 E N 1.237 121.349 120.200 -0.147 0.000 2.277 39 E HA 0.446 4.793 4.350 -0.005 0.000 0.266 39 E C -1.435 175.058 176.600 -0.179 0.000 0.901 39 E CA -0.935 55.374 56.400 -0.152 0.000 0.782 39 E CB 1.651 31.298 29.700 -0.087 0.000 1.228 39 E HN 0.229 nan 8.360 nan 0.000 0.424 40 L N 3.424 124.533 121.223 -0.191 0.000 2.541 40 L HA 0.350 4.687 4.340 -0.005 0.000 0.266 40 L C -0.476 176.407 176.870 0.022 0.000 0.966 40 L CA -0.579 54.180 54.840 -0.134 0.000 0.871 40 L CB 1.905 43.780 42.059 -0.307 0.000 1.232 40 L HN 0.465 nan 8.230 nan 0.000 0.408 41 K N 3.984 124.416 120.400 0.054 0.000 2.298 41 K HA 0.586 4.903 4.320 -0.005 0.000 0.280 41 K C -1.217 175.468 176.600 0.141 0.000 1.032 41 K CA -0.266 56.082 56.287 0.102 0.000 0.958 41 K CB 0.765 33.318 32.500 0.088 0.000 0.978 41 K HN 0.509 nan 8.250 nan 0.000 0.472 42 L N 5.925 127.246 121.223 0.163 0.000 2.409 42 L HA 0.375 4.712 4.340 -0.005 0.000 0.272 42 L C -0.511 176.414 176.870 0.092 0.000 0.980 42 L CA -0.926 54.000 54.840 0.143 0.000 0.826 42 L CB 1.633 43.810 42.059 0.197 0.000 1.268 42 L HN 0.514 nan 8.230 nan 0.000 0.407 43 L N 4.305 125.551 121.223 0.038 0.000 2.305 43 L HA 0.400 4.737 4.340 -0.005 0.000 0.281 43 L C -0.303 176.517 176.870 -0.083 0.000 1.085 43 L CA -0.494 54.330 54.840 -0.027 0.000 0.813 43 L CB 1.322 43.335 42.059 -0.077 0.000 1.157 43 L HN 0.465 nan 8.230 nan 0.000 0.436 44 L N 5.114 126.262 121.223 -0.125 0.000 2.276 44 L HA 0.511 4.848 4.340 -0.005 0.000 0.286 44 L C -0.208 176.475 176.870 -0.311 0.000 1.061 44 L CA 0.066 54.777 54.840 -0.215 0.000 0.807 44 L CB 1.195 43.132 42.059 -0.204 0.000 1.177 44 L HN 0.440 nan 8.230 nan 0.000 0.429 45 L N 2.572 123.584 121.223 -0.351 0.000 2.376 45 L HA 0.996 5.333 4.340 -0.005 0.000 0.258 45 L C -0.003 176.531 176.870 -0.559 0.000 1.013 45 L CA -0.684 53.864 54.840 -0.487 0.000 0.822 45 L CB 2.370 44.211 42.059 -0.364 0.000 1.388 45 L HN 0.697 nan 8.230 nan 0.000 0.413 46 G N -0.457 108.144 108.800 -0.331 0.000 2.353 46 G HA2 0.141 4.098 3.960 -0.005 0.000 0.308 46 G HA3 0.141 4.098 3.960 -0.005 0.000 0.308 46 G C -1.016 173.925 174.900 0.068 0.000 1.418 46 G CA -0.901 43.951 45.100 -0.414 0.000 0.966 46 G HN 0.442 nan 8.290 nan 0.000 0.638 47 T N 0.682 115.291 114.554 0.092 0.000 2.906 47 T HA 0.416 4.763 4.350 -0.005 0.000 0.329 47 T C 1.519 176.276 174.700 0.095 0.000 1.091 47 T CA 1.080 63.263 62.100 0.138 0.000 1.127 47 T CB 0.472 69.418 68.868 0.130 0.000 1.035 47 T HN 1.492 nan 8.240 nan 0.000 0.547 48 G N 0.411 109.279 108.800 0.113 0.000 2.664 48 G HA2 0.283 4.240 3.960 -0.005 0.000 0.242 48 G HA3 0.283 4.240 3.960 -0.005 0.000 0.242 48 G C -0.008 174.930 174.900 0.064 0.000 1.225 48 G CA -0.626 44.528 45.100 0.090 0.000 0.849 48 G HN 0.886 nan 8.290 nan 0.000 0.581 49 E N -1.292 118.941 120.200 0.055 0.000 2.476 49 E HA -0.263 4.084 4.350 -0.005 0.000 0.251 49 E C 1.111 177.736 176.600 0.041 0.000 1.130 49 E CA 0.711 57.140 56.400 0.047 0.000 0.736 49 E CB -1.662 28.067 29.700 0.048 0.000 1.298 49 E HN 0.634 nan 8.360 nan 0.000 0.400 50 S N -1.539 114.178 115.700 0.028 0.000 2.603 50 S HA 0.448 4.915 4.470 -0.005 0.000 0.232 50 S C 1.245 175.864 174.600 0.032 0.000 1.016 50 S CA 0.288 58.496 58.200 0.015 0.000 0.976 50 S CB 1.346 64.523 63.200 -0.038 0.000 0.921 50 S HN 1.020 nan 8.310 nan 0.000 0.516 51 G N 1.739 110.567 108.800 0.046 0.000 2.167 51 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.194 51 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.194 51 G C 0.515 175.508 174.900 0.155 0.000 1.027 51 G CA 0.235 45.397 45.100 0.102 0.000 0.717 51 G HN 0.455 nan 8.290 nan 0.000 0.501 52 K N 0.118 120.539 120.400 0.035 0.000 2.031 52 K HA 0.054 4.371 4.320 -0.005 0.000 0.205 52 K C 2.607 179.232 176.600 0.042 0.000 1.049 52 K CA 1.429 57.704 56.287 -0.021 0.000 0.939 52 K CB -0.197 32.255 32.500 -0.080 0.000 0.717 52 K HN 0.269 nan 8.250 nan 0.000 0.438 53 S N 0.551 116.274 115.700 0.039 0.000 2.382 53 S HA -0.106 4.361 4.470 -0.005 0.000 0.228 53 S C 1.962 176.576 174.600 0.022 0.000 1.027 53 S CA 1.493 59.708 58.200 0.025 0.000 0.991 53 S CB -0.231 62.991 63.200 0.036 0.000 0.823 53 S HN 0.320 nan 8.310 nan 0.000 0.469 54 T N 1.457 116.033 114.554 0.036 0.000 2.867 54 T HA 0.023 4.370 4.350 -0.005 0.000 0.268 54 T C 1.332 175.995 174.700 -0.062 0.000 1.057 54 T CA 0.839 62.927 62.100 -0.019 0.000 1.136 54 T CB -0.359 68.482 68.868 -0.045 0.000 0.874 54 T HN 0.293 nan 8.240 nan 0.000 0.466 55 F N 1.255 121.121 119.950 -0.139 0.000 2.095 55 F HA -0.085 4.442 4.527 0.000 0.000 0.298 55 F C 2.169 177.863 175.800 -0.176 0.000 1.104 55 F CA 0.867 58.757 58.000 -0.184 0.000 1.232 55 F CB -0.337 38.525 39.000 -0.230 0.000 0.987 55 F HN 0.105 nan 8.300 nan 0.000 0.475 56 I N 0.080 120.678 120.570 0.047 0.000 2.361 56 I HA -0.263 3.904 4.170 -0.005 0.000 0.251 56 I C 2.089 178.172 176.117 -0.057 0.000 1.133 56 I CA 1.469 62.745 61.300 -0.040 0.000 1.413 56 I CB -1.179 36.691 38.000 -0.216 0.000 1.073 56 I HN 0.216 nan 8.210 nan 0.000 0.424 57 K N 0.154 120.534 120.400 -0.034 0.000 2.057 57 K HA -0.138 4.179 4.320 -0.005 0.000 0.206 57 K C 2.105 178.694 176.600 -0.019 0.000 1.050 57 K CA 0.899 57.218 56.287 0.052 0.000 0.935 57 K CB -0.015 32.512 32.500 0.045 0.000 0.715 57 K HN 0.333 nan 8.250 nan 0.000 0.439 58 Q N -0.086 119.628 119.800 -0.144 0.000 2.083 58 Q HA -0.030 4.307 4.340 -0.005 0.000 0.198 58 Q C 2.013 177.814 176.000 -0.332 0.000 0.969 58 Q CA 0.984 56.649 55.803 -0.230 0.000 0.838 58 Q CB -0.043 28.508 28.738 -0.313 0.000 0.900 58 Q HN 0.293 nan 8.270 nan 0.000 0.436 59 M N 0.181 119.551 119.600 -0.383 0.000 2.358 59 M HA -0.098 4.379 4.480 -0.005 0.000 0.264 59 M C 1.983 177.769 176.300 -0.857 0.000 1.064 59 M CA 1.232 56.148 55.300 -0.639 0.000 1.093 59 M CB -0.932 31.284 32.600 -0.640 0.000 1.401 59 M HN 0.143 nan 8.290 nan 0.000 0.440 60 R N 0.590 120.808 120.500 -0.469 0.000 2.062 60 R HA 0.008 4.345 4.340 -0.005 0.000 0.226 60 R C 2.156 178.283 176.300 -0.289 0.000 1.125 60 R CA 1.069 57.002 56.100 -0.279 0.000 0.966 60 R CB -0.271 29.995 30.300 -0.057 0.000 0.861 60 R HN 0.267 nan 8.270 nan 0.000 0.433 61 I N 0.653 121.085 120.570 -0.231 0.000 2.194 61 I HA -0.338 3.829 4.170 -0.005 0.000 0.246 61 I C 2.069 178.031 176.117 -0.259 0.000 1.093 61 I CA 1.530 62.717 61.300 -0.188 0.000 1.355 61 I CB -0.097 37.832 38.000 -0.120 0.000 1.046 61 I HN 0.305 nan 8.210 nan 0.000 0.413 62 I N -0.943 119.392 120.570 -0.391 0.000 2.385 62 I HA -0.207 3.960 4.170 -0.005 0.000 0.244 62 I C 2.084 177.835 176.117 -0.609 0.000 1.089 62 I CA 1.062 62.035 61.300 -0.544 0.000 1.410 62 I CB -0.251 37.302 38.000 -0.745 0.000 1.117 62 I HN 0.221 nan 8.210 nan 0.000 0.429 63 H N -0.316 118.521 119.070 -0.388 0.000 2.705 63 H HA 0.331 4.886 4.556 -0.001 0.000 0.269 63 H C 0.990 176.202 175.328 -0.193 0.000 0.998 63 H CA 0.459 56.316 56.048 -0.317 0.000 1.193 63 H CB 0.329 29.827 29.762 -0.440 0.000 1.485 63 H HN 0.263 nan 8.280 nan 0.000 0.521 64 G N 0.651 109.375 108.800 -0.127 0.000 2.736 64 G HA2 0.264 4.221 3.960 -0.005 0.000 0.229 64 G HA3 0.264 4.221 3.960 -0.005 0.000 0.229 64 G C -0.296 174.595 174.900 -0.015 0.000 1.380 64 G CA -0.395 44.755 45.100 0.082 0.000 1.040 64 G HN 0.238 nan 8.290 nan 0.000 0.568 65 S N -0.425 115.262 115.700 -0.021 0.000 2.489 65 S HA 0.559 5.026 4.470 -0.005 0.000 0.277 65 S C 0.805 175.295 174.600 -0.184 0.000 1.230 65 S CA -0.033 58.120 58.200 -0.080 0.000 1.053 65 S CB 0.910 64.074 63.200 -0.060 0.000 0.955 65 S HN 1.017 nan 8.310 nan 0.000 0.488 66 G N 1.748 110.448 108.800 -0.166 0.000 2.661 66 G HA2 0.251 4.208 3.960 -0.005 0.000 0.272 66 G HA3 0.251 4.208 3.960 -0.005 0.000 0.272 66 G C -0.916 173.812 174.900 -0.286 0.000 1.296 66 G CA -0.550 44.426 45.100 -0.206 0.000 0.998 66 G HN 0.755 nan 8.290 nan 0.000 0.553 67 Y N 0.201 120.445 120.300 -0.093 0.000 2.350 67 Y HA 0.388 4.934 4.550 -0.008 0.000 0.340 67 Y C 1.211 177.055 175.900 -0.094 0.000 1.006 67 Y CA -0.234 57.799 58.100 -0.111 0.000 1.166 67 Y CB 1.210 39.550 38.460 -0.200 0.000 1.168 67 Y HN 0.586 nan 8.280 nan 0.000 0.502 68 S N 0.951 116.683 115.700 0.054 0.000 2.681 68 S HA 0.156 4.623 4.470 -0.005 0.000 0.270 68 S C 0.756 175.363 174.600 0.012 0.000 1.209 68 S CA -0.675 57.536 58.200 0.019 0.000 0.988 68 S CB 0.981 64.186 63.200 0.008 0.000 1.006 68 S HN 0.649 nan 8.310 nan 0.000 0.558 69 D N 0.890 121.285 120.400 -0.008 0.000 2.104 69 D HA -0.100 4.537 4.640 -0.005 0.000 0.194 69 D C 1.898 178.190 176.300 -0.014 0.000 0.994 69 D CA 1.411 55.396 54.000 -0.025 0.000 0.830 69 D CB -0.245 40.540 40.800 -0.026 0.000 0.959 69 D HN 0.642 nan 8.370 nan 0.000 0.452 70 E N 0.879 121.083 120.200 0.006 0.000 2.110 70 E HA -0.138 4.209 4.350 -0.005 0.000 0.193 70 E C 1.657 178.290 176.600 0.054 0.000 0.988 70 E CA 0.791 57.203 56.400 0.020 0.000 0.804 70 E CB -0.327 29.385 29.700 0.021 0.000 0.745 70 E HN 0.354 nan 8.360 nan 0.000 0.458 71 D N 0.914 121.361 120.400 0.078 0.000 2.144 71 D HA -0.111 4.526 4.640 -0.005 0.000 0.199 71 D C 1.862 178.260 176.300 0.162 0.000 0.984 71 D CA 1.107 55.207 54.000 0.166 0.000 0.834 71 D CB -0.110 40.814 40.800 0.207 0.000 0.955 71 D HN 0.123 nan 8.370 nan 0.000 0.465 72 K N 0.164 120.567 120.400 0.004 0.000 2.025 72 K HA 0.046 4.363 4.320 -0.005 0.000 0.207 72 K C 2.066 178.665 176.600 -0.002 0.000 1.049 72 K CA 0.668 56.877 56.287 -0.130 0.000 0.933 72 K CB 0.066 32.450 32.500 -0.193 0.000 0.714 72 K HN -0.007 nan 8.250 nan 0.000 0.438 73 R N 0.171 120.658 120.500 -0.021 0.000 2.249 73 R HA -0.109 4.228 4.340 -0.005 0.000 0.230 73 R C 2.236 178.543 176.300 0.012 0.000 1.121 73 R CA 1.186 57.257 56.100 -0.047 0.000 0.997 73 R CB -0.472 29.801 30.300 -0.045 0.000 0.867 73 R HN 0.363 nan 8.270 nan 0.000 0.465 74 G N 0.125 108.999 108.800 0.123 0.000 2.432 74 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.219 74 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.219 74 G C 0.975 175.899 174.900 0.039 0.000 1.135 74 G CA 0.310 45.467 45.100 0.095 0.000 0.767 74 G HN 0.195 nan 8.290 nan 0.000 0.550 75 F N 1.758 121.645 119.950 -0.105 0.000 2.615 75 F HA 0.053 4.586 4.527 0.009 0.000 0.297 75 F C 2.979 178.696 175.800 -0.138 0.000 1.124 75 F CA 1.033 58.969 58.000 -0.106 0.000 1.451 75 F CB -0.684 38.249 39.000 -0.113 0.000 1.103 75 F HN 0.169 nan 8.300 nan 0.000 0.569 76 T N -1.382 113.142 114.554 -0.051 0.000 2.653 76 T HA -0.314 4.033 4.350 -0.005 0.000 0.268 76 T C 2.000 176.476 174.700 -0.373 0.000 1.035 76 T CA 1.714 63.649 62.100 -0.276 0.000 1.154 76 T CB -0.580 68.030 68.868 -0.429 0.000 0.862 76 T HN 0.205 nan 8.240 nan 0.000 0.441 77 K N 0.980 121.241 120.400 -0.232 0.000 2.127 77 K HA -0.042 4.275 4.320 -0.005 0.000 0.208 77 K C 2.300 178.877 176.600 -0.039 0.000 1.047 77 K CA 1.781 58.006 56.287 -0.105 0.000 0.927 77 K CB -0.480 31.982 32.500 -0.065 0.000 0.716 77 K HN 0.426 nan 8.250 nan 0.000 0.450 78 L N -0.264 120.920 121.223 -0.066 0.000 2.209 78 L HA -0.083 4.254 4.340 -0.005 0.000 0.207 78 L C 2.212 179.054 176.870 -0.046 0.000 1.094 78 L CA 0.268 55.076 54.840 -0.052 0.000 0.790 78 L CB -0.276 41.723 42.059 -0.100 0.000 0.932 78 L HN -0.045 nan 8.230 nan 0.000 0.447 79 V N -0.625 119.279 119.914 -0.018 0.000 2.261 79 V HA -0.317 3.800 4.120 -0.005 0.000 0.246 79 V C 2.455 178.505 176.094 -0.074 0.000 1.047 79 V CA 1.818 64.071 62.300 -0.079 0.000 1.015 79 V CB -0.613 31.330 31.823 0.199 0.000 0.642 79 V HN 0.272 nan 8.190 nan 0.000 0.446 80 Y N 0.805 121.036 120.300 -0.116 0.000 2.081 80 Y HA -0.302 4.244 4.550 -0.007 0.000 0.280 80 Y C 2.702 178.585 175.900 -0.028 0.000 1.163 80 Y CA 1.591 59.603 58.100 -0.147 0.000 1.135 80 Y CB -1.222 37.257 38.460 0.031 0.000 0.970 80 Y HN 0.384 nan 8.280 nan 0.000 0.498 81 Q N -0.193 119.715 119.800 0.180 0.000 2.030 81 Q HA -0.218 4.119 4.340 -0.005 0.000 0.204 81 Q C 2.136 178.186 176.000 0.082 0.000 0.986 81 Q CA 1.530 57.422 55.803 0.149 0.000 0.843 81 Q CB -0.409 28.360 28.738 0.052 0.000 0.904 81 Q HN 0.562 nan 8.270 nan 0.000 0.420 82 N N 0.322 118.980 118.700 -0.069 0.000 2.132 82 N HA -0.195 4.542 4.740 -0.005 0.000 0.191 82 N C 1.835 177.245 175.510 -0.167 0.000 1.015 82 N CA 1.014 53.974 53.050 -0.151 0.000 0.864 82 N CB -0.134 38.150 38.487 -0.339 0.000 1.006 82 N HN 0.259 nan 8.380 nan 0.000 0.430 83 I N 0.237 120.654 120.570 -0.255 0.000 2.226 83 I HA -0.269 3.898 4.170 -0.005 0.000 0.245 83 I C 1.689 177.682 176.117 -0.208 0.000 1.100 83 I CA 1.275 62.383 61.300 -0.320 0.000 1.374 83 I CB -0.337 37.333 38.000 -0.549 0.000 1.057 83 I HN 0.049 nan 8.210 nan 0.000 0.413 84 F N 1.119 121.041 119.950 -0.048 0.000 2.113 84 F HA -0.185 4.339 4.527 -0.005 0.000 0.297 84 F C 2.730 178.542 175.800 0.019 0.000 1.103 84 F CA 1.712 59.722 58.000 0.016 0.000 1.248 84 F CB -1.222 37.785 39.000 0.012 0.000 0.999 84 F HN 0.003 nan 8.300 nan 0.000 0.475 85 T N 0.318 114.986 114.554 0.190 0.000 2.597 85 T HA -0.347 4.000 4.350 -0.005 0.000 0.267 85 T C 2.260 177.025 174.700 0.109 0.000 1.053 85 T CA 1.778 63.949 62.100 0.118 0.000 1.165 85 T CB -1.049 67.859 68.868 0.067 0.000 0.863 85 T HN 0.313 nan 8.240 nan 0.000 0.427 86 A N 1.236 124.096 122.820 0.066 0.000 1.865 86 A HA -0.135 4.182 4.320 -0.005 0.000 0.217 86 A C 2.321 179.978 177.584 0.120 0.000 1.191 86 A CA 2.348 54.433 52.037 0.080 0.000 0.623 86 A CB -0.776 18.228 19.000 0.007 0.000 0.826 86 A HN 0.438 nan 8.150 nan 0.000 0.444 87 M N -0.162 119.486 119.600 0.079 0.000 2.067 87 M HA -0.171 4.306 4.480 -0.005 0.000 0.260 87 M C 2.161 178.563 176.300 0.169 0.000 1.069 87 M CA 2.129 57.503 55.300 0.123 0.000 1.117 87 M CB -0.893 31.748 32.600 0.070 0.000 1.334 87 M HN 0.521 nan 8.290 nan 0.000 0.407 88 Q N -0.236 119.671 119.800 0.177 0.000 2.112 88 Q HA -0.212 4.125 4.340 -0.005 0.000 0.206 88 Q C 2.110 178.197 176.000 0.147 0.000 0.987 88 Q CA 1.927 57.832 55.803 0.171 0.000 0.858 88 Q CB -0.608 28.232 28.738 0.171 0.000 0.905 88 Q HN 0.724 nan 8.270 nan 0.000 0.420 89 A N 0.983 123.898 122.820 0.159 0.000 1.884 89 A HA -0.282 4.035 4.320 -0.005 0.000 0.219 89 A C 2.072 179.748 177.584 0.152 0.000 1.197 89 A CA 2.166 54.313 52.037 0.184 0.000 0.637 89 A CB -0.653 18.491 19.000 0.241 0.000 0.827 89 A HN 0.344 nan 8.150 nan 0.000 0.450 90 M N -1.018 118.695 119.600 0.188 0.000 2.156 90 M HA -0.066 4.411 4.480 -0.005 0.000 0.264 90 M C 1.940 178.254 176.300 0.023 0.000 1.067 90 M CA 0.957 56.313 55.300 0.093 0.000 1.131 90 M CB -0.400 32.349 32.600 0.249 0.000 1.368 90 M HN 0.300 nan 8.290 nan 0.000 0.416 91 I N 0.305 120.946 120.570 0.119 0.000 2.236 91 I HA -0.318 3.849 4.170 -0.005 0.000 0.249 91 I C 2.476 178.647 176.117 0.089 0.000 1.102 91 I CA 1.696 63.091 61.300 0.158 0.000 1.365 91 I CB -1.293 36.822 38.000 0.192 0.000 1.051 91 I HN 0.370 nan 8.210 nan 0.000 0.420 92 R N 0.479 121.004 120.500 0.042 0.000 2.075 92 R HA -0.030 4.307 4.340 -0.005 0.000 0.226 92 R C 2.306 178.555 176.300 -0.084 0.000 1.114 92 R CA 1.228 57.331 56.100 0.005 0.000 0.972 92 R CB -0.096 30.218 30.300 0.023 0.000 0.869 92 R HN 0.314 nan 8.270 nan 0.000 0.437 93 A N 1.508 124.201 122.820 -0.212 0.000 1.917 93 A HA -0.225 4.092 4.320 -0.005 0.000 0.219 93 A C 2.182 179.595 177.584 -0.285 0.000 1.182 93 A CA 1.629 53.408 52.037 -0.430 0.000 0.633 93 A CB -0.425 17.929 19.000 -1.076 0.000 0.819 93 A HN 0.229 nan 8.150 nan 0.000 0.448 94 M N -0.281 119.188 119.600 -0.219 0.000 2.082 94 M HA -0.212 4.265 4.480 -0.005 0.000 0.258 94 M C 1.681 177.899 176.300 -0.138 0.000 1.071 94 M CA 2.195 57.362 55.300 -0.223 0.000 1.103 94 M CB -1.799 30.609 32.600 -0.320 0.000 1.307 94 M HN 0.393 nan 8.290 nan 0.000 0.409 95 D N -0.150 120.212 120.400 -0.063 0.000 2.084 95 D HA -0.118 4.519 4.640 -0.005 0.000 0.194 95 D C 1.996 178.271 176.300 -0.040 0.000 0.990 95 D CA 1.779 55.766 54.000 -0.022 0.000 0.826 95 D CB -0.412 40.398 40.800 0.018 0.000 0.971 95 D HN 0.302 nan 8.370 nan 0.000 0.453 96 T N 0.194 114.714 114.554 -0.057 0.000 2.665 96 T HA -0.101 4.246 4.350 -0.005 0.000 0.268 96 T C 1.556 176.226 174.700 -0.051 0.000 1.035 96 T CA 0.869 62.941 62.100 -0.048 0.000 1.151 96 T CB -0.217 68.617 68.868 -0.056 0.000 0.862 96 T HN 0.101 nan 8.240 nan 0.000 0.438 97 L N 1.094 122.268 121.223 -0.081 0.000 2.685 97 L HA 0.258 4.595 4.340 -0.005 0.000 0.233 97 L C 0.851 177.682 176.870 -0.065 0.000 1.173 97 L CA -0.148 54.654 54.840 -0.065 0.000 0.961 97 L CB -0.361 41.653 42.059 -0.076 0.000 1.217 97 L HN 0.363 nan 8.230 nan 0.000 0.478 98 K N -0.726 119.636 120.400 -0.064 0.000 2.975 98 K HA -0.237 4.080 4.320 -0.005 0.000 0.257 98 K C -0.286 176.265 176.600 -0.081 0.000 1.005 98 K CA 0.954 57.206 56.287 -0.058 0.000 0.738 98 K CB -2.528 29.950 32.500 -0.036 0.000 1.236 98 K HN 0.347 nan 8.250 nan 0.000 0.483 99 I N 2.255 122.750 120.570 -0.124 0.000 2.496 99 I HA 0.198 4.365 4.170 -0.005 0.000 0.285 99 I C -1.517 174.477 176.117 -0.206 0.000 1.080 99 I CA -2.160 59.043 61.300 -0.160 0.000 1.404 99 I CB 0.467 38.349 38.000 -0.196 0.000 1.403 99 I HN 0.167 nan 8.210 nan 0.000 0.539 100 P HA 0.182 nan 4.420 nan 0.000 0.292 100 P C -1.307 175.889 177.300 -0.172 0.000 1.287 100 P CA -0.391 62.633 63.100 -0.126 0.000 0.800 100 P CB 0.483 32.141 31.700 -0.070 0.000 0.945 101 Y N 2.007 122.258 120.300 -0.082 0.000 2.526 101 Y HA 0.026 4.573 4.550 -0.006 0.000 0.330 101 Y C 2.084 177.881 175.900 -0.172 0.000 1.156 101 Y CA 0.242 58.275 58.100 -0.111 0.000 1.419 101 Y CB 0.500 38.908 38.460 -0.086 0.000 1.250 101 Y HN 0.270 nan 8.280 nan 0.000 0.540 102 K N 2.486 122.795 120.400 -0.152 0.000 2.031 102 K HA -0.086 4.231 4.320 -0.005 0.000 0.205 102 K C -0.393 175.987 176.600 -0.367 0.000 1.049 102 K CA 1.148 57.213 56.287 -0.370 0.000 0.939 102 K CB -0.128 31.964 32.500 -0.680 0.000 0.717 102 K HN 0.616 nan 8.250 nan 0.000 0.438 103 Y N 1.562 121.837 120.300 -0.042 0.000 2.454 103 Y HA 0.063 4.610 4.550 -0.005 0.000 0.345 103 Y C 1.374 177.157 175.900 -0.195 0.000 0.970 103 Y CA -0.684 57.346 58.100 -0.116 0.000 1.204 103 Y CB 1.217 39.551 38.460 -0.210 0.000 1.122 103 Y HN 0.113 nan 8.280 nan 0.000 0.514 104 E N 2.403 122.625 120.200 0.037 0.000 2.164 104 E HA -0.354 3.993 4.350 -0.005 0.000 0.206 104 E C 1.991 178.532 176.600 -0.098 0.000 1.032 104 E CA 2.406 58.796 56.400 -0.017 0.000 0.832 104 E CB -0.183 29.533 29.700 0.027 0.000 0.742 104 E HN 0.831 nan 8.360 nan 0.000 0.460 105 H N -0.790 118.231 119.070 -0.081 0.000 2.518 105 H HA -0.035 4.518 4.556 -0.006 0.000 0.289 105 H C 1.189 176.283 175.328 -0.390 0.000 1.051 105 H CA 1.273 57.191 56.048 -0.217 0.000 1.280 105 H CB -0.277 29.344 29.762 -0.234 0.000 1.380 105 H HN 0.184 nan 8.280 nan 0.000 0.566 106 N N 1.398 119.730 118.700 -0.613 0.000 2.459 106 N HA -0.058 4.679 4.740 -0.005 0.000 0.181 106 N C 1.613 176.811 175.510 -0.521 0.000 1.046 106 N CA 0.399 53.147 53.050 -0.504 0.000 0.904 106 N CB -0.000 38.291 38.487 -0.327 0.000 0.964 106 N HN 0.513 nan 8.380 nan 0.000 0.444 107 K N 1.043 121.153 120.400 -0.484 0.000 2.032 107 K HA -0.067 4.250 4.320 -0.005 0.000 0.209 107 K C 2.083 178.540 176.600 -0.238 0.000 1.048 107 K CA 1.341 57.366 56.287 -0.436 0.000 0.927 107 K CB -0.099 32.262 32.500 -0.232 0.000 0.712 107 K HN 0.081 nan 8.250 nan 0.000 0.441 108 A N 1.245 123.974 122.820 -0.152 0.000 1.842 108 A HA -0.258 4.059 4.320 -0.005 0.000 0.217 108 A C 1.760 179.370 177.584 0.044 0.000 1.206 108 A CA 1.846 53.857 52.037 -0.044 0.000 0.630 108 A CB -1.358 17.631 19.000 -0.018 0.000 0.839 108 A HN 0.417 nan 8.150 nan 0.000 0.447 109 H N -0.891 118.133 119.070 -0.077 0.000 2.375 109 H HA -0.265 4.289 4.556 -0.004 0.000 0.289 109 H C 2.364 177.677 175.328 -0.024 0.000 1.121 109 H CA 1.094 57.114 56.048 -0.047 0.000 1.207 109 H CB -0.078 29.667 29.762 -0.028 0.000 1.355 109 H HN 0.581 nan 8.280 nan 0.000 0.486 110 A N 0.417 123.262 122.820 0.041 0.000 2.014 110 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 110 A C 2.259 179.887 177.584 0.073 0.000 1.163 110 A CA 1.367 53.435 52.037 0.051 0.000 0.652 110 A CB -0.233 18.733 19.000 -0.056 0.000 0.808 110 A HN 0.312 nan 8.150 nan 0.000 0.449 111 Q N -0.260 119.561 119.800 0.033 0.000 1.990 111 Q HA -0.122 4.215 4.340 -0.005 0.000 0.200 111 Q C 1.938 177.986 176.000 0.081 0.000 0.980 111 Q CA 1.801 57.633 55.803 0.049 0.000 0.832 111 Q CB -0.590 28.160 28.738 0.020 0.000 0.897 111 Q HN 0.517 nan 8.270 nan 0.000 0.427 112 L N -0.329 120.938 121.223 0.073 0.000 2.021 112 L HA -0.187 4.150 4.340 -0.005 0.000 0.215 112 L C 2.055 179.055 176.870 0.217 0.000 1.074 112 L CA 1.951 56.842 54.840 0.085 0.000 0.760 112 L CB -0.811 41.236 42.059 -0.020 0.000 0.889 112 L HN 0.198 nan 8.230 nan 0.000 0.433 113 V N 0.611 120.671 119.914 0.243 0.000 2.379 113 V HA -0.235 3.882 4.120 -0.005 0.000 0.245 113 V C 2.765 179.019 176.094 0.267 0.000 1.044 113 V CA 1.997 64.514 62.300 0.362 0.000 1.036 113 V CB -0.824 31.192 31.823 0.321 0.000 0.664 113 V HN 0.706 nan 8.190 nan 0.000 0.453 114 R N 0.688 121.301 120.500 0.189 0.000 2.241 114 R HA -0.148 4.189 4.340 -0.005 0.000 0.224 114 R C 1.809 178.173 176.300 0.106 0.000 1.101 114 R CA 1.873 58.059 56.100 0.143 0.000 0.995 114 R CB -0.412 29.959 30.300 0.119 0.000 0.870 114 R HN 0.511 nan 8.270 nan 0.000 0.463 115 E N 0.648 120.914 120.200 0.109 0.000 2.358 115 E HA 0.039 4.386 4.350 -0.005 0.000 0.195 115 E C -0.327 176.300 176.600 0.044 0.000 1.010 115 E CA 0.133 56.578 56.400 0.075 0.000 0.856 115 E CB 0.479 30.229 29.700 0.083 0.000 0.795 115 E HN 0.110 nan 8.360 nan 0.000 0.504 116 V N 2.150 122.084 119.914 0.033 0.000 2.637 116 V HA -0.040 4.077 4.120 -0.005 0.000 0.296 116 V C 0.151 176.157 176.094 -0.147 0.000 1.046 116 V CA -0.143 62.088 62.300 -0.115 0.000 1.066 116 V CB 1.111 32.733 31.823 -0.335 0.000 0.968 116 V HN 0.110 nan 8.190 nan 0.000 0.483 117 D N 3.686 123.987 120.400 -0.166 0.000 2.339 117 D HA 0.178 4.815 4.640 -0.005 0.000 0.241 117 D C 0.752 176.941 176.300 -0.185 0.000 1.183 117 D CA -0.108 53.815 54.000 -0.127 0.000 0.859 117 D CB 1.757 42.505 40.800 -0.088 0.000 1.067 117 D HN 0.228 nan 8.370 nan 0.000 0.484 118 V N 4.279 124.110 119.914 -0.138 0.000 2.667 118 V HA -0.150 3.967 4.120 -0.005 0.000 0.252 118 V C 1.994 178.034 176.094 -0.090 0.000 1.065 118 V CA 1.359 63.578 62.300 -0.135 0.000 1.083 118 V CB -0.437 31.364 31.823 -0.035 0.000 0.692 118 V HN 0.598 nan 8.190 nan 0.000 0.468 119 E N 0.014 120.175 120.200 -0.065 0.000 2.347 119 E HA -0.140 4.207 4.350 -0.005 0.000 0.196 119 E C 1.876 178.445 176.600 -0.052 0.000 1.008 119 E CA 0.678 57.051 56.400 -0.046 0.000 0.852 119 E CB 0.007 29.687 29.700 -0.032 0.000 0.783 119 E HN 0.597 nan 8.360 nan 0.000 0.505 120 K N 0.250 120.604 120.400 -0.076 0.000 2.370 120 K HA 0.121 4.438 4.320 -0.005 0.000 0.194 120 K C 0.335 176.885 176.600 -0.083 0.000 1.070 120 K CA -0.080 56.165 56.287 -0.070 0.000 0.998 120 K CB 0.917 33.374 32.500 -0.071 0.000 0.911 120 K HN -0.130 nan 8.250 nan 0.000 0.533 121 V N 2.978 122.807 119.914 -0.141 0.000 2.539 121 V HA -0.101 4.016 4.120 -0.005 0.000 0.300 121 V C 0.785 176.882 176.094 0.005 0.000 1.019 121 V CA 1.008 63.216 62.300 -0.153 0.000 1.160 121 V CB 0.643 32.275 31.823 -0.317 0.000 0.901 121 V HN 0.409 nan 8.190 nan 0.000 0.481 122 S N 2.954 118.694 115.700 0.067 0.000 3.073 122 S HA 0.693 5.160 4.470 -0.005 0.000 0.252 122 S C -0.271 174.500 174.600 0.285 0.000 0.953 122 S CA 0.183 58.480 58.200 0.162 0.000 1.105 122 S CB 0.711 63.956 63.200 0.076 0.000 1.070 122 S HN 1.382 nan 8.310 nan 0.000 0.574 123 A N 0.813 123.819 122.820 0.310 0.000 2.555 123 A HA 0.683 5.000 4.320 -0.005 0.000 0.297 123 A C -1.609 176.053 177.584 0.131 0.000 1.060 123 A CA -0.524 51.705 52.037 0.320 0.000 0.710 123 A CB 0.762 19.878 19.000 0.194 0.000 1.282 123 A HN 0.527 nan 8.150 nan 0.000 0.399 124 F N 2.663 122.367 119.950 -0.410 0.000 2.309 124 F HA 0.391 4.916 4.527 -0.003 0.000 0.366 124 F C 0.339 176.041 175.800 -0.164 0.000 1.104 124 F CA 0.042 57.770 58.000 -0.452 0.000 1.179 124 F CB 0.374 38.787 39.000 -0.978 0.000 1.437 124 F HN 0.616 nan 8.300 nan 0.000 0.528 125 E N 2.369 122.482 120.200 -0.145 0.000 2.281 125 E HA 0.099 4.446 4.350 -0.005 0.000 0.257 125 E C 0.152 176.682 176.600 -0.118 0.000 0.971 125 E CA -0.662 55.693 56.400 -0.076 0.000 0.839 125 E CB 1.308 31.024 29.700 0.027 0.000 1.238 125 E HN 0.513 nan 8.360 nan 0.000 0.412 126 N N 0.777 119.426 118.700 -0.085 0.000 2.446 126 N HA -0.011 4.726 4.740 -0.005 0.000 0.179 126 N C -1.219 174.197 175.510 -0.156 0.000 1.054 126 N CA -0.031 52.938 53.050 -0.136 0.000 0.905 126 N CB -0.209 38.218 38.487 -0.100 0.000 0.973 126 N HN 0.158 nan 8.380 nan 0.000 0.448 127 P HA -0.122 nan 4.420 nan 0.000 0.216 127 P C 0.394 177.423 177.300 -0.452 0.000 1.150 127 P CA 1.406 64.312 63.100 -0.323 0.000 0.843 127 P CB -0.071 31.364 31.700 -0.442 0.000 0.787 128 Y N -1.967 118.207 120.300 -0.209 0.000 2.353 128 Y HA -0.007 4.539 4.550 -0.005 0.000 0.294 128 Y C 2.419 178.048 175.900 -0.453 0.000 1.135 128 Y CA 0.158 58.114 58.100 -0.239 0.000 1.176 128 Y CB -1.294 37.129 38.460 -0.062 0.000 1.124 128 Y HN -0.355 nan 8.280 nan 0.000 0.537 129 V N 0.659 120.248 119.914 -0.541 0.000 2.370 129 V HA -0.343 3.774 4.120 -0.005 0.000 0.252 129 V C 1.804 177.706 176.094 -0.321 0.000 1.068 129 V CA 2.323 64.170 62.300 -0.756 0.000 1.061 129 V CB -0.434 31.002 31.823 -0.646 0.000 0.656 129 V HN 0.427 nan 8.190 nan 0.000 0.455 130 D N -0.365 119.882 120.400 -0.255 0.000 2.123 130 D HA -0.041 4.596 4.640 -0.005 0.000 0.200 130 D C 2.246 178.405 176.300 -0.235 0.000 0.976 130 D CA 1.479 55.371 54.000 -0.180 0.000 0.831 130 D CB -0.128 40.577 40.800 -0.159 0.000 0.974 130 D HN 0.432 nan 8.370 nan 0.000 0.469 131 A N 0.909 123.470 122.820 -0.433 0.000 1.877 131 A HA -0.136 4.181 4.320 -0.005 0.000 0.216 131 A C 2.375 179.869 177.584 -0.149 0.000 1.186 131 A CA 0.912 52.562 52.037 -0.644 0.000 0.620 131 A CB -0.701 17.935 19.000 -0.606 0.000 0.822 131 A HN 0.206 nan 8.150 nan 0.000 0.443 132 I N -0.880 119.641 120.570 -0.081 0.000 2.315 132 I HA -0.241 3.926 4.170 -0.005 0.000 0.248 132 I C 2.469 178.648 176.117 0.102 0.000 1.117 132 I CA 1.431 62.745 61.300 0.023 0.000 1.404 132 I CB -0.272 37.714 38.000 -0.023 0.000 1.071 132 I HN 0.307 nan 8.210 nan 0.000 0.419 133 K N 0.186 120.628 120.400 0.069 0.000 2.057 133 K HA -0.175 4.142 4.320 -0.005 0.000 0.207 133 K C 2.380 179.094 176.600 0.191 0.000 1.049 133 K CA 1.671 58.038 56.287 0.133 0.000 0.931 133 K CB -0.198 32.346 32.500 0.073 0.000 0.714 133 K HN 0.118 nan 8.250 nan 0.000 0.440 134 S N 0.724 116.533 115.700 0.181 0.000 2.368 134 S HA -0.065 4.402 4.470 -0.005 0.000 0.224 134 S C 1.887 176.642 174.600 0.257 0.000 1.029 134 S CA 0.899 59.252 58.200 0.255 0.000 0.988 134 S CB -0.137 63.333 63.200 0.449 0.000 0.838 134 S HN 0.170 nan 8.310 nan 0.000 0.462 135 L N 0.265 121.652 121.223 0.273 0.000 2.056 135 L HA -0.043 4.294 4.340 -0.005 0.000 0.207 135 L C 2.359 179.410 176.870 0.302 0.000 1.078 135 L CA 1.444 56.454 54.840 0.284 0.000 0.749 135 L CB -0.521 41.709 42.059 0.285 0.000 0.901 135 L HN 0.548 nan 8.230 nan 0.000 0.433 136 W N 0.936 122.286 121.300 0.083 0.000 2.392 136 W HA -0.235 4.423 4.660 -0.003 0.000 0.279 136 W C 2.271 178.819 176.519 0.050 0.000 1.225 136 W CA 1.320 58.689 57.345 0.040 0.000 1.233 136 W CB -0.041 29.420 29.460 0.002 0.000 1.122 136 W HN 0.313 nan 8.180 nan 0.000 0.561 137 N N 1.143 119.890 118.700 0.079 0.000 2.376 137 N HA -0.128 4.609 4.740 -0.005 0.000 0.177 137 N C -0.023 175.524 175.510 0.062 0.000 1.024 137 N CA 0.778 53.831 53.050 0.006 0.000 0.893 137 N CB -0.686 37.855 38.487 0.091 0.000 0.980 137 N HN -0.078 nan 8.380 nan 0.000 0.439 138 D N 1.428 121.909 120.400 0.136 0.000 2.434 138 D HA 0.008 4.645 4.640 -0.005 0.000 0.252 138 D C -1.629 174.650 176.300 -0.035 0.000 1.185 138 D CA -1.437 52.652 54.000 0.148 0.000 0.886 138 D CB 1.460 42.362 40.800 0.169 0.000 1.148 138 D HN 0.155 nan 8.370 nan 0.000 0.483 139 P HA -0.067 nan 4.420 nan 0.000 0.221 139 P C 1.241 178.457 177.300 -0.141 0.000 1.145 139 P CA 0.846 63.868 63.100 -0.129 0.000 0.795 139 P CB 0.203 31.824 31.700 -0.132 0.000 0.775 140 G N 0.103 108.808 108.800 -0.158 0.000 2.421 140 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.216 140 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.216 140 G C 1.455 176.257 174.900 -0.163 0.000 1.171 140 G CA 0.373 45.367 45.100 -0.177 0.000 0.775 140 G HN 0.148 nan 8.290 nan 0.000 0.543 141 I N 0.794 121.297 120.570 -0.111 0.000 2.286 141 I HA -0.100 4.067 4.170 -0.005 0.000 0.248 141 I C 2.843 178.945 176.117 -0.024 0.000 1.115 141 I CA 0.983 62.260 61.300 -0.038 0.000 1.392 141 I CB -0.695 37.355 38.000 0.084 0.000 1.065 141 I HN 0.255 nan 8.210 nan 0.000 0.418 142 Q N 0.107 119.828 119.800 -0.132 0.000 2.046 142 Q HA -0.242 4.095 4.340 -0.005 0.000 0.200 142 Q C 2.027 178.023 176.000 -0.006 0.000 0.975 142 Q CA 1.461 57.180 55.803 -0.140 0.000 0.836 142 Q CB -0.322 28.260 28.738 -0.261 0.000 0.896 142 Q HN 0.540 nan 8.270 nan 0.000 0.428 143 E N 0.673 120.841 120.200 -0.054 0.000 2.086 143 E HA -0.221 4.126 4.350 -0.005 0.000 0.200 143 E C 2.093 178.691 176.600 -0.005 0.000 1.012 143 E CA 1.810 58.183 56.400 -0.045 0.000 0.812 143 E CB -0.615 29.038 29.700 -0.077 0.000 0.743 143 E HN 0.329 nan 8.360 nan 0.000 0.453 144 C N -0.368 118.936 119.300 0.007 0.000 2.432 144 C HA -0.143 4.314 4.460 -0.005 0.000 0.277 144 C C 2.582 177.710 174.990 0.229 0.000 1.249 144 C CA 1.171 60.226 59.018 0.061 0.000 1.725 144 C CB -1.477 26.255 27.740 -0.015 0.000 2.028 144 C HN 0.721 nan 8.230 nan 0.000 0.477 145 Y N 1.766 122.144 120.300 0.130 0.000 2.224 145 Y HA -0.101 4.447 4.550 -0.004 0.000 0.289 145 Y C 1.989 177.935 175.900 0.076 0.000 1.146 145 Y CA 2.277 60.487 58.100 0.183 0.000 1.182 145 Y CB -0.537 38.034 38.460 0.184 0.000 0.983 145 Y HN 0.355 nan 8.280 nan 0.000 0.524 146 D N 0.199 120.574 120.400 -0.043 0.000 2.218 146 D HA -0.126 4.511 4.640 -0.005 0.000 0.204 146 D C 1.111 177.286 176.300 -0.209 0.000 0.976 146 D CA 1.309 55.189 54.000 -0.200 0.000 0.853 146 D CB -0.218 40.507 40.800 -0.125 0.000 0.939 146 D HN 0.399 nan 8.370 nan 0.000 0.481 147 R N 0.936 121.390 120.500 -0.075 0.000 2.978 147 R HA 0.185 4.522 4.340 -0.005 0.000 0.298 147 R C 1.653 177.956 176.300 0.004 0.000 1.296 147 R CA -0.187 55.903 56.100 -0.017 0.000 1.181 147 R CB 0.209 30.539 30.300 0.050 0.000 1.348 147 R HN 0.173 nan 8.270 nan 0.000 0.585 148 R N 1.201 121.582 120.500 -0.198 0.000 2.148 148 R HA -0.121 4.216 4.340 -0.005 0.000 0.227 148 R C 1.803 177.813 176.300 -0.483 0.000 1.103 148 R CA 1.106 56.920 56.100 -0.476 0.000 0.983 148 R CB -0.260 29.723 30.300 -0.527 0.000 0.874 148 R HN 0.181 nan 8.270 nan 0.000 0.451 149 R N 1.535 121.896 120.500 -0.232 0.000 2.174 149 R HA -0.189 4.148 4.340 -0.005 0.000 0.253 149 R C 0.685 176.930 176.300 -0.091 0.000 1.165 149 R CA 2.284 58.297 56.100 -0.146 0.000 0.984 149 R CB -0.198 30.062 30.300 -0.066 0.000 0.873 149 R HN 0.533 nan 8.270 nan 0.000 0.456 150 E N -0.828 119.364 120.200 -0.013 0.000 2.476 150 E HA 0.012 4.359 4.350 -0.005 0.000 0.191 150 E C -0.632 176.109 176.600 0.235 0.000 1.064 150 E CA 0.083 56.556 56.400 0.122 0.000 0.866 150 E CB 0.178 29.983 29.700 0.175 0.000 0.952 150 E HN 0.488 nan 8.360 nan 0.000 0.492 151 Y N -2.840 117.469 120.300 0.016 0.000 2.764 151 Y HA 0.360 4.907 4.550 -0.005 0.000 0.331 151 Y C -1.316 174.604 175.900 0.033 0.000 1.280 151 Y CA -1.624 56.492 58.100 0.027 0.000 1.065 151 Y CB 0.597 39.076 38.460 0.032 0.000 1.319 151 Y HN -0.358 nan 8.280 nan 0.000 0.453 152 Q N 2.412 122.289 119.800 0.128 0.000 2.456 152 Q HA 0.417 4.754 4.340 -0.005 0.000 0.234 152 Q C -1.397 174.644 176.000 0.069 0.000 1.061 152 Q CA -0.247 55.580 55.803 0.041 0.000 0.896 152 Q CB 1.244 30.029 28.738 0.079 0.000 1.233 152 Q HN 0.714 nan 8.270 nan 0.000 0.506 153 L N 0.363 121.543 121.223 -0.071 0.000 2.346 153 L HA 0.586 4.923 4.340 -0.005 0.000 0.274 153 L C 0.030 176.916 176.870 0.028 0.000 1.007 153 L CA -0.297 54.559 54.840 0.027 0.000 0.818 153 L CB 2.177 44.234 42.059 -0.004 0.000 1.284 153 L HN 0.368 nan 8.230 nan 0.000 0.424 154 S N 1.305 117.051 115.700 0.077 0.000 2.634 154 S HA 0.219 4.686 4.470 -0.005 0.000 0.261 154 S C 0.403 175.064 174.600 0.101 0.000 1.271 154 S CA 0.241 58.486 58.200 0.074 0.000 0.985 154 S CB 0.627 63.870 63.200 0.072 0.000 0.968 154 S HN 0.847 nan 8.310 nan 0.000 0.568 155 D N 0.291 120.749 120.400 0.096 0.000 2.301 155 D HA 0.153 4.790 4.640 -0.005 0.000 0.206 155 D C 1.104 177.491 176.300 0.144 0.000 0.979 155 D CA 0.391 54.457 54.000 0.110 0.000 0.874 155 D CB 0.101 40.945 40.800 0.074 0.000 0.968 155 D HN 0.288 nan 8.370 nan 0.000 0.510 156 S N -0.112 115.681 115.700 0.156 0.000 2.660 156 S HA -0.004 4.463 4.470 -0.005 0.000 0.227 156 S C 1.815 176.608 174.600 0.322 0.000 0.948 156 S CA 0.205 58.539 58.200 0.224 0.000 0.948 156 S CB -0.186 63.157 63.200 0.238 0.000 0.779 156 S HN 0.417 nan 8.310 nan 0.000 0.487 157 T N 1.158 115.832 114.554 0.201 0.000 2.684 157 T HA -0.166 4.181 4.350 -0.005 0.000 0.267 157 T C 1.740 176.399 174.700 -0.069 0.000 1.036 157 T CA 1.223 63.366 62.100 0.072 0.000 1.148 157 T CB -0.310 68.608 68.868 0.082 0.000 0.863 157 T HN 0.364 nan 8.240 nan 0.000 0.436 158 K N 0.101 120.520 120.400 0.032 0.000 2.009 158 K HA -0.215 4.102 4.320 -0.005 0.000 0.210 158 K C 2.276 178.866 176.600 -0.017 0.000 1.049 158 K CA 1.663 57.945 56.287 -0.007 0.000 0.929 158 K CB -0.569 32.049 32.500 0.197 0.000 0.714 158 K HN 0.450 nan 8.250 nan 0.000 0.440 159 Y N 0.181 120.441 120.300 -0.067 0.000 2.181 159 Y HA -0.324 4.215 4.550 -0.019 0.000 0.284 159 Y C 1.497 177.217 175.900 -0.300 0.000 1.179 159 Y CA 2.031 60.023 58.100 -0.181 0.000 1.179 159 Y CB -0.200 38.112 38.460 -0.246 0.000 0.973 159 Y HN 0.200 nan 8.280 nan 0.000 0.519 160 Y N -1.308 118.918 120.300 -0.123 0.000 2.230 160 Y HA -0.048 4.502 4.550 0.000 0.000 0.294 160 Y C 2.348 178.016 175.900 -0.387 0.000 1.120 160 Y CA 1.046 58.997 58.100 -0.248 0.000 1.129 160 Y CB -0.442 37.924 38.460 -0.158 0.000 1.040 160 Y HN -0.055 nan 8.280 nan 0.000 0.519 161 L N 0.094 121.089 121.223 -0.380 0.000 2.141 161 L HA -0.223 4.114 4.340 -0.005 0.000 0.209 161 L C 1.899 178.377 176.870 -0.653 0.000 1.094 161 L CA 0.877 55.248 54.840 -0.782 0.000 0.763 161 L CB -0.466 40.618 42.059 -1.625 0.000 0.908 161 L HN 0.345 nan 8.230 nan 0.000 0.437 162 N N -0.058 118.442 118.700 -0.333 0.000 2.058 162 N HA -0.188 4.549 4.740 -0.005 0.000 0.191 162 N C 1.048 176.503 175.510 -0.092 0.000 1.037 162 N CA 1.292 54.336 53.050 -0.011 0.000 0.848 162 N CB -0.147 38.358 38.487 0.030 0.000 1.021 162 N HN 0.203 nan 8.380 nan 0.000 0.422 163 D N 0.879 121.153 120.400 -0.211 0.000 3.060 163 D HA 0.113 4.750 4.640 -0.005 0.000 0.245 163 D C 1.421 177.604 176.300 -0.195 0.000 1.274 163 D CA -0.181 53.691 54.000 -0.214 0.000 0.864 163 D CB 0.017 40.618 40.800 -0.331 0.000 1.073 163 D HN 0.183 nan 8.370 nan 0.000 0.473 164 L N -0.044 121.093 121.223 -0.143 0.000 1.994 164 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 164 L C 1.878 178.705 176.870 -0.072 0.000 1.071 164 L CA 1.097 55.872 54.840 -0.109 0.000 0.745 164 L CB -0.129 41.912 42.059 -0.030 0.000 0.892 164 L HN 0.008 nan 8.230 nan 0.000 0.431 165 D N -0.558 119.817 120.400 -0.040 0.000 2.203 165 D HA -0.224 4.413 4.640 -0.005 0.000 0.199 165 D C 2.252 178.528 176.300 -0.039 0.000 0.997 165 D CA 1.028 55.016 54.000 -0.020 0.000 0.863 165 D CB -0.147 40.645 40.800 -0.013 0.000 0.928 165 D HN 0.149 nan 8.370 nan 0.000 0.458 166 R N 0.261 120.708 120.500 -0.088 0.000 2.062 166 R HA -0.056 4.281 4.340 -0.005 0.000 0.229 166 R C 2.098 178.263 176.300 -0.225 0.000 1.128 166 R CA 0.709 56.750 56.100 -0.099 0.000 0.960 166 R CB -0.283 29.952 30.300 -0.108 0.000 0.855 166 R HN 0.083 nan 8.270 nan 0.000 0.432 167 V N 0.988 120.660 119.914 -0.405 0.000 2.307 167 V HA -0.196 3.921 4.120 -0.005 0.000 0.245 167 V C 2.429 178.392 176.094 -0.217 0.000 1.045 167 V CA 1.918 63.783 62.300 -0.725 0.000 1.024 167 V CB -0.600 30.883 31.823 -0.566 0.000 0.651 167 V HN 0.474 nan 8.190 nan 0.000 0.449 168 A N -0.458 122.346 122.820 -0.026 0.000 2.067 168 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 168 A C 1.144 178.805 177.584 0.128 0.000 1.158 168 A CA 0.847 52.993 52.037 0.182 0.000 0.661 168 A CB -0.633 18.486 19.000 0.197 0.000 0.801 168 A HN 0.613 nan 8.150 nan 0.000 0.452 169 D N 0.148 120.603 120.400 0.091 0.000 2.648 169 D HA -0.011 4.626 4.640 -0.005 0.000 0.229 169 D C -1.064 175.349 176.300 0.188 0.000 1.119 169 D CA -0.409 53.662 54.000 0.118 0.000 0.850 169 D CB 0.843 41.713 40.800 0.116 0.000 1.169 169 D HN 0.146 nan 8.370 nan 0.000 0.489 170 P HA -0.072 nan 4.420 nan 0.000 0.223 170 P C 0.094 177.502 177.300 0.180 0.000 1.151 170 P CA 0.628 63.830 63.100 0.170 0.000 0.787 170 P CB 0.337 32.104 31.700 0.111 0.000 0.788 171 S N -1.162 114.635 115.700 0.161 0.000 2.573 171 S HA 0.089 4.556 4.470 -0.005 0.000 0.244 171 S C 0.253 174.959 174.600 0.176 0.000 0.984 171 S CA -0.609 57.672 58.200 0.135 0.000 1.001 171 S CB -1.023 62.232 63.200 0.091 0.000 0.788 171 S HN 0.089 nan 8.310 nan 0.000 0.456 172 Y N 2.511 122.868 120.300 0.095 0.000 2.702 172 Y HA 0.352 4.889 4.550 -0.020 0.000 0.336 172 Y C -0.358 175.566 175.900 0.040 0.000 1.235 172 Y CA -0.941 57.209 58.100 0.084 0.000 1.492 172 Y CB 0.219 38.771 38.460 0.152 0.000 1.308 172 Y HN 0.256 nan 8.280 nan 0.000 0.589 173 L N 9.177 130.145 121.223 -0.425 0.000 2.568 173 L HA 0.475 4.812 4.340 -0.005 0.000 0.262 173 L C -2.753 173.768 176.870 -0.582 0.000 0.980 173 L CA -1.873 52.645 54.840 -0.537 0.000 0.882 173 L CB 1.411 43.349 42.059 -0.203 0.000 1.198 173 L HN 0.490 nan 8.230 nan 0.000 0.425 174 P HA 0.026 nan 4.420 nan 0.000 0.261 174 P C -0.362 176.847 177.300 -0.153 0.000 1.165 174 P CA 0.283 63.165 63.100 -0.362 0.000 0.759 174 P CB 0.364 31.918 31.700 -0.243 0.000 0.772 175 T N -0.442 114.105 114.554 -0.011 0.000 2.899 175 T HA 0.064 4.411 4.350 -0.005 0.000 0.295 175 T C 1.211 175.851 174.700 -0.101 0.000 1.033 175 T CA -0.544 61.535 62.100 -0.035 0.000 1.084 175 T CB 0.815 69.697 68.868 0.023 0.000 0.979 175 T HN 0.451 nan 8.240 nan 0.000 0.532 176 Q N 0.159 119.884 119.800 -0.125 0.000 2.152 176 Q HA -0.288 4.049 4.340 -0.005 0.000 0.206 176 Q C 2.243 178.126 176.000 -0.196 0.000 0.985 176 Q CA 1.999 57.686 55.803 -0.192 0.000 0.863 176 Q CB -0.167 28.494 28.738 -0.127 0.000 0.904 176 Q HN 0.856 nan 8.270 nan 0.000 0.422 177 Q N 0.575 120.303 119.800 -0.120 0.000 2.084 177 Q HA -0.178 4.159 4.340 -0.005 0.000 0.202 177 Q C 1.312 177.205 176.000 -0.179 0.000 0.978 177 Q CA 2.067 57.786 55.803 -0.140 0.000 0.844 177 Q CB -0.058 28.646 28.738 -0.056 0.000 0.898 177 Q HN 0.428 nan 8.270 nan 0.000 0.426 178 D N -0.860 119.522 120.400 -0.030 0.000 2.104 178 D HA -0.147 4.490 4.640 -0.005 0.000 0.194 178 D C 1.864 178.172 176.300 0.013 0.000 0.994 178 D CA 1.468 55.510 54.000 0.071 0.000 0.830 178 D CB -0.341 40.599 40.800 0.232 0.000 0.959 178 D HN 0.164 nan 8.370 nan 0.000 0.452 179 V N 0.907 120.721 119.914 -0.166 0.000 2.392 179 V HA -0.205 3.912 4.120 -0.005 0.000 0.249 179 V C 2.548 178.469 176.094 -0.289 0.000 1.059 179 V CA 1.092 63.167 62.300 -0.375 0.000 1.051 179 V CB -0.400 30.884 31.823 -0.898 0.000 0.658 179 V HN 0.200 nan 8.190 nan 0.000 0.455 180 L N -0.709 120.353 121.223 -0.270 0.000 2.156 180 L HA -0.054 4.283 4.340 -0.005 0.000 0.208 180 L C 2.430 179.208 176.870 -0.152 0.000 1.095 180 L CA 1.235 55.949 54.840 -0.211 0.000 0.770 180 L CB -0.355 41.573 42.059 -0.220 0.000 0.914 180 L HN 0.205 nan 8.230 nan 0.000 0.439 181 R N -0.150 120.249 120.500 -0.167 0.000 2.334 181 R HA 0.105 4.442 4.340 -0.005 0.000 0.216 181 R C 0.564 176.939 176.300 0.124 0.000 0.905 181 R CA 0.010 56.030 56.100 -0.134 0.000 1.064 181 R CB -0.001 30.007 30.300 -0.487 0.000 1.046 181 R HN 0.251 nan 8.270 nan 0.000 0.508 182 V N 0.063 120.077 119.914 0.167 0.000 3.697 182 V HA 0.346 4.463 4.120 -0.005 0.000 0.285 182 V C 0.043 176.191 176.094 0.091 0.000 1.041 182 V CA -0.744 61.661 62.300 0.174 0.000 1.045 182 V CB 0.930 32.869 31.823 0.193 0.000 1.227 182 V HN 0.069 nan 8.190 nan 0.000 0.448 183 R N 0.684 121.212 120.500 0.046 0.000 2.797 183 R HA 0.553 4.890 4.340 -0.005 0.000 0.274 183 R C -1.929 174.378 176.300 0.012 0.000 1.652 183 R CA -0.320 55.799 56.100 0.031 0.000 1.175 183 R CB 0.726 31.043 30.300 0.028 0.000 1.283 183 R HN 0.706 nan 8.270 nan 0.000 0.513 184 V N 6.676 126.597 119.914 0.011 0.000 2.293 184 V HA 0.459 4.576 4.120 -0.005 0.000 0.275 184 V C -1.712 174.393 176.094 0.017 0.000 1.021 184 V CA -1.451 60.845 62.300 -0.006 0.000 0.815 184 V CB 1.306 33.102 31.823 -0.045 0.000 1.025 184 V HN 0.657 nan 8.190 nan 0.000 0.448 185 P HA 0.199 nan 4.420 nan 0.000 0.271 185 P C -0.133 177.195 177.300 0.047 0.000 1.216 185 P CA -0.038 63.086 63.100 0.040 0.000 0.771 185 P CB 0.598 32.322 31.700 0.040 0.000 0.864 186 T N 1.451 116.043 114.554 0.064 0.000 2.817 186 T HA 0.410 4.757 4.350 -0.005 0.000 0.293 186 T C 0.435 175.185 174.700 0.083 0.000 0.964 186 T CA -0.294 61.852 62.100 0.077 0.000 1.085 186 T CB 0.076 69.002 68.868 0.096 0.000 0.921 186 T HN 0.551 nan 8.240 nan 0.000 0.502 187 T N -0.274 114.323 114.554 0.072 0.000 3.305 187 T HA 0.675 5.022 4.350 -0.005 0.000 0.348 187 T C -0.051 174.688 174.700 0.066 0.000 1.394 187 T CA -0.775 61.369 62.100 0.073 0.000 1.549 187 T CB 0.216 69.115 68.868 0.052 0.000 0.962 187 T HN 1.066 nan 8.240 nan 0.000 0.609 188 G N 1.626 110.477 108.800 0.084 0.000 2.378 188 G HA2 0.387 4.344 3.960 -0.005 0.000 0.302 188 G HA3 0.387 4.344 3.960 -0.005 0.000 0.302 188 G C -1.177 173.766 174.900 0.072 0.000 1.669 188 G CA -1.108 44.031 45.100 0.064 0.000 0.920 188 G HN 0.630 nan 8.290 nan 0.000 0.697 189 I N 2.031 122.636 120.570 0.058 0.000 2.278 189 I HA 0.270 4.437 4.170 -0.005 0.000 0.296 189 I C -0.209 175.900 176.117 -0.013 0.000 1.121 189 I CA -0.303 61.025 61.300 0.046 0.000 1.267 189 I CB 0.371 38.410 38.000 0.066 0.000 1.447 189 I HN 0.251 nan 8.210 nan 0.000 0.509 190 I N 6.199 126.747 120.570 -0.036 0.000 2.321 190 I HA 0.266 4.433 4.170 -0.005 0.000 0.291 190 I C 0.243 176.113 176.117 -0.411 0.000 0.998 190 I CA -0.507 60.663 61.300 -0.217 0.000 1.227 190 I CB 0.888 38.770 38.000 -0.196 0.000 1.368 190 I HN 0.509 nan 8.210 nan 0.000 0.466 191 E N 5.399 125.333 120.200 -0.443 0.000 2.216 191 E HA 0.476 4.823 4.350 -0.005 0.000 0.279 191 E C -1.614 174.624 176.600 -0.603 0.000 0.997 191 E CA -0.745 55.438 56.400 -0.363 0.000 0.817 191 E CB 1.089 30.698 29.700 -0.151 0.000 1.096 191 E HN 0.506 nan 8.360 nan 0.000 0.393 192 Y N 2.230 122.465 120.300 -0.108 0.000 2.376 192 Y HA 0.307 4.856 4.550 -0.002 0.000 0.326 192 Y C -2.264 173.390 175.900 -0.411 0.000 0.970 192 Y CA -2.588 55.347 58.100 -0.276 0.000 1.248 192 Y CB 1.672 39.987 38.460 -0.241 0.000 1.117 192 Y HN 0.494 nan 8.280 nan 0.000 0.476 193 P HA 0.346 nan 4.420 nan 0.000 0.279 193 P C -1.036 175.942 177.300 -0.537 0.000 1.252 193 P CA -0.371 62.576 63.100 -0.255 0.000 0.811 193 P CB 1.358 32.975 31.700 -0.138 0.000 1.035 194 F N 0.027 120.041 119.950 0.106 0.000 2.730 194 F HA 0.175 4.699 4.527 -0.005 0.000 0.335 194 F C 0.311 176.174 175.800 0.104 0.000 1.212 194 F CA -0.805 57.246 58.000 0.085 0.000 1.016 194 F CB 1.574 40.603 39.000 0.048 0.000 1.290 194 F HN 0.159 nan 8.300 nan 0.000 0.495 195 D N 3.613 124.160 120.400 0.244 0.000 2.390 195 D HA 0.394 5.031 4.640 -0.005 0.000 0.249 195 D C -1.223 175.178 176.300 0.169 0.000 1.144 195 D CA 0.393 54.491 54.000 0.163 0.000 0.880 195 D CB 1.281 42.141 40.800 0.099 0.000 1.182 195 D HN 0.361 nan 8.370 nan 0.000 0.451 196 L N 4.273 125.589 121.223 0.155 0.000 2.753 196 L HA 0.174 4.511 4.340 -0.005 0.000 0.259 196 L C -1.191 175.759 176.870 0.133 0.000 0.958 196 L CA -0.259 54.662 54.840 0.134 0.000 0.955 196 L CB 0.979 43.111 42.059 0.121 0.000 1.317 196 L HN 0.446 nan 8.230 nan 0.000 0.436 197 Q N 3.321 123.176 119.800 0.091 0.000 2.453 197 Q HA -0.206 4.131 4.340 -0.005 0.000 0.330 197 Q C 0.813 176.842 176.000 0.049 0.000 1.417 197 Q CA 1.037 56.882 55.803 0.071 0.000 0.902 197 Q CB -1.778 27.009 28.738 0.082 0.000 1.154 197 Q HN 0.931 nan 8.270 nan 0.000 0.395 198 S N -3.562 112.160 115.700 0.037 0.000 3.143 198 S HA -0.218 4.249 4.470 -0.005 0.000 0.291 198 S C 0.377 174.969 174.600 -0.014 0.000 1.294 198 S CA 1.172 59.379 58.200 0.012 0.000 1.115 198 S CB -0.736 62.466 63.200 0.004 0.000 1.318 198 S HN 0.406 nan 8.310 nan 0.000 0.685 199 V N 1.609 121.514 119.914 -0.014 0.000 2.540 199 V HA 0.539 4.656 4.120 -0.005 0.000 0.302 199 V C 0.105 176.138 176.094 -0.102 0.000 1.035 199 V CA -0.740 61.492 62.300 -0.113 0.000 0.873 199 V CB 1.816 33.514 31.823 -0.208 0.000 0.992 199 V HN 0.330 nan 8.190 nan 0.000 0.428 200 I N 4.279 124.758 120.570 -0.152 0.000 2.353 200 I HA 0.431 4.598 4.170 -0.005 0.000 0.293 200 I C -0.888 175.124 176.117 -0.174 0.000 0.992 200 I CA -0.056 61.213 61.300 -0.052 0.000 1.268 200 I CB 0.902 38.884 38.000 -0.031 0.000 1.387 200 I HN 0.395 nan 8.210 nan 0.000 0.478 201 F N 4.872 124.878 119.950 0.093 0.000 2.402 201 F HA 0.461 4.986 4.527 -0.004 0.000 0.355 201 F C 0.552 176.424 175.800 0.120 0.000 1.123 201 F CA -0.599 57.475 58.000 0.122 0.000 1.021 201 F CB 1.138 40.258 39.000 0.199 0.000 1.160 201 F HN 0.329 nan 8.300 nan 0.000 0.451 202 R N 4.343 124.968 120.500 0.209 0.000 2.235 202 R HA 0.392 4.729 4.340 -0.005 0.000 0.338 202 R C -0.730 175.671 176.300 0.169 0.000 1.087 202 R CA -0.344 55.833 56.100 0.129 0.000 0.948 202 R CB 0.383 30.715 30.300 0.053 0.000 1.099 202 R HN 0.500 nan 8.270 nan 0.000 0.483 203 M N 4.489 124.207 119.600 0.197 0.000 2.069 203 M HA 0.195 4.672 4.480 -0.005 0.000 0.349 203 M C -0.538 175.882 176.300 0.199 0.000 1.194 203 M CA -0.627 54.810 55.300 0.229 0.000 1.081 203 M CB 1.285 34.079 32.600 0.323 0.000 1.500 203 M HN 0.188 nan 8.290 nan 0.000 0.438 204 V N 3.194 123.188 119.914 0.133 0.000 2.546 204 V HA 0.142 4.259 4.120 -0.005 0.000 0.284 204 V C -0.154 175.992 176.094 0.087 0.000 1.050 204 V CA -0.161 62.198 62.300 0.098 0.000 0.981 204 V CB 1.646 33.508 31.823 0.065 0.000 0.990 204 V HN 0.688 nan 8.190 nan 0.000 0.474 205 D N 3.948 124.424 120.400 0.126 0.000 2.453 205 D HA 0.449 5.086 4.640 -0.005 0.000 0.238 205 D C -0.348 175.977 176.300 0.042 0.000 1.088 205 D CA -0.269 53.797 54.000 0.110 0.000 0.854 205 D CB 1.569 42.548 40.800 0.298 0.000 1.076 205 D HN 0.428 nan 8.370 nan 0.000 0.533 206 V N 1.615 121.482 119.914 -0.078 0.000 3.109 206 V HA 0.948 5.065 4.120 -0.005 0.000 0.317 206 V C 1.069 177.212 176.094 0.082 0.000 1.074 206 V CA -0.333 61.913 62.300 -0.089 0.000 1.033 206 V CB 1.116 32.602 31.823 -0.562 0.000 1.111 206 V HN 0.436 nan 8.190 nan 0.000 0.458 207 G N 0.247 109.222 108.800 0.293 0.000 2.647 207 G HA2 0.459 4.416 3.960 -0.005 0.000 0.271 207 G HA3 0.459 4.416 3.960 -0.005 0.000 0.271 207 G C 0.723 175.912 174.900 0.482 0.000 1.300 207 G CA -0.044 45.263 45.100 0.345 0.000 0.997 207 G HN 1.611 nan 8.290 nan 0.000 0.533 208 G N -1.792 107.206 108.800 0.329 0.000 2.532 208 G HA2 0.215 4.172 3.960 -0.005 0.000 0.198 208 G HA3 0.215 4.172 3.960 -0.005 0.000 0.198 208 G C 0.521 175.530 174.900 0.181 0.000 1.301 208 G CA -0.073 45.211 45.100 0.306 0.000 0.651 208 G HN 0.533 nan 8.290 nan 0.000 0.972 209 Q N 0.642 120.509 119.800 0.110 0.000 2.354 209 Q HA 0.488 4.825 4.340 -0.005 0.000 0.244 209 Q C 1.384 177.375 176.000 -0.014 0.000 0.969 209 Q CA -0.154 55.679 55.803 0.050 0.000 0.885 209 Q CB 1.096 29.862 28.738 0.045 0.000 1.241 209 Q HN 0.204 nan 8.270 nan 0.000 0.461 210 R N 0.509 120.988 120.500 -0.034 0.000 2.153 210 R HA -0.258 4.079 4.340 -0.005 0.000 0.252 210 R C 1.834 178.075 176.300 -0.099 0.000 1.158 210 R CA 1.811 57.859 56.100 -0.086 0.000 0.975 210 R CB -0.431 29.839 30.300 -0.049 0.000 0.871 210 R HN 0.673 nan 8.270 nan 0.000 0.450 211 S N 0.869 116.541 115.700 -0.047 0.000 2.381 211 S HA -0.207 4.260 4.470 -0.005 0.000 0.230 211 S C 1.548 176.119 174.600 -0.047 0.000 1.052 211 S CA 1.564 59.745 58.200 -0.033 0.000 1.068 211 S CB -0.198 63.001 63.200 -0.000 0.000 0.918 211 S HN 0.384 nan 8.310 nan 0.000 0.448 212 E N 0.454 120.625 120.200 -0.049 0.000 2.400 212 E HA 0.132 4.479 4.350 -0.005 0.000 0.195 212 E C 1.998 178.507 176.600 -0.152 0.000 1.012 212 E CA 0.017 56.409 56.400 -0.013 0.000 0.875 212 E CB -0.077 29.697 29.700 0.123 0.000 0.859 212 E HN 0.488 nan 8.360 nan 0.000 0.498 213 R N 0.718 120.956 120.500 -0.436 0.000 2.241 213 R HA 0.018 4.355 4.340 -0.005 0.000 0.224 213 R C 2.236 178.200 176.300 -0.560 0.000 1.101 213 R CA 0.458 55.938 56.100 -1.033 0.000 0.995 213 R CB -0.009 29.636 30.300 -1.092 0.000 0.870 213 R HN 0.017 nan 8.270 nan 0.000 0.463 214 R N 1.248 121.590 120.500 -0.263 0.000 2.097 214 R HA -0.173 4.164 4.340 -0.005 0.000 0.236 214 R C 1.963 178.248 176.300 -0.026 0.000 1.135 214 R CA 1.666 57.687 56.100 -0.131 0.000 0.934 214 R CB -0.363 29.903 30.300 -0.057 0.000 0.846 214 R HN 0.227 nan 8.270 nan 0.000 0.431 215 K N -0.453 119.990 120.400 0.072 0.000 2.173 215 K HA -0.203 4.114 4.320 -0.005 0.000 0.207 215 K C 1.933 178.702 176.600 0.281 0.000 1.046 215 K CA 1.648 58.064 56.287 0.216 0.000 0.929 215 K CB -0.248 32.359 32.500 0.178 0.000 0.720 215 K HN 0.217 nan 8.250 nan 0.000 0.453 216 W N 1.025 122.287 121.300 -0.062 0.000 2.290 216 W HA -0.201 4.456 4.660 -0.005 0.000 0.311 216 W C 1.995 178.181 176.519 -0.556 0.000 1.238 216 W CA 0.566 57.828 57.345 -0.138 0.000 1.255 216 W CB -1.039 28.376 29.460 -0.075 0.000 1.145 216 W HN 0.112 nan 8.180 nan 0.000 0.506 217 I N -0.381 119.846 120.570 -0.572 0.000 2.530 217 I HA -0.309 3.858 4.170 -0.005 0.000 0.257 217 I C 2.313 178.242 176.117 -0.314 0.000 1.179 217 I CA 1.507 62.270 61.300 -0.895 0.000 1.440 217 I CB -0.338 37.301 38.000 -0.602 0.000 1.087 217 I HN 0.024 nan 8.210 nan 0.000 0.440 218 H N -0.272 118.770 119.070 -0.047 0.000 2.546 218 H HA -0.005 4.548 4.556 -0.005 0.000 0.277 218 H C 1.450 176.859 175.328 0.135 0.000 1.004 218 H CA 1.132 57.221 56.048 0.068 0.000 1.231 218 H CB -0.109 29.684 29.762 0.051 0.000 1.382 218 H HN 0.560 nan 8.280 nan 0.000 0.580 219 C N -1.388 118.084 119.300 0.286 0.000 2.624 219 C HA 0.398 4.855 4.460 -0.005 0.000 0.263 219 C C 0.860 176.192 174.990 0.569 0.000 1.587 219 C CA -0.826 58.390 59.018 0.330 0.000 1.718 219 C CB -2.194 25.691 27.740 0.242 0.000 3.050 219 C HN 0.222 nan 8.230 nan 0.000 0.517 220 F N 0.797 120.915 119.950 0.280 0.000 2.684 220 F HA 0.217 4.741 4.527 -0.006 0.000 0.298 220 F C 1.923 177.896 175.800 0.289 0.000 1.120 220 F CA -0.344 57.880 58.000 0.373 0.000 1.332 220 F CB 0.313 39.581 39.000 0.447 0.000 0.986 220 F HN 0.432 nan 8.300 nan 0.000 0.524 221 E N 0.871 121.274 120.200 0.338 0.000 2.012 221 E HA -0.143 4.204 4.350 -0.005 0.000 0.192 221 E C 0.617 177.266 176.600 0.080 0.000 0.977 221 E CA 0.714 57.208 56.400 0.157 0.000 0.832 221 E CB -0.009 29.758 29.700 0.112 0.000 0.790 221 E HN 0.163 nan 8.360 nan 0.000 0.466 222 N N 0.619 119.368 118.700 0.082 0.000 3.114 222 N HA 0.150 4.887 4.740 -0.005 0.000 0.289 222 N C -1.603 173.960 175.510 0.088 0.000 1.519 222 N CA -0.302 52.779 53.050 0.051 0.000 1.026 222 N CB 0.668 39.166 38.487 0.018 0.000 1.306 222 N HN -0.140 nan 8.380 nan 0.000 0.495 223 V N 1.266 121.265 119.914 0.141 0.000 2.488 223 V HA 0.093 4.210 4.120 -0.005 0.000 0.277 223 V C 1.230 177.411 176.094 0.145 0.000 1.046 223 V CA -0.025 62.381 62.300 0.176 0.000 0.986 223 V CB 1.228 33.233 31.823 0.303 0.000 0.989 223 V HN 0.481 nan 8.190 nan 0.000 0.475 224 T N 2.609 117.229 114.554 0.110 0.000 3.010 224 T HA 0.097 4.444 4.350 -0.005 0.000 0.252 224 T C 0.599 175.355 174.700 0.092 0.000 1.047 224 T CA 0.778 62.930 62.100 0.088 0.000 1.140 224 T CB 0.233 69.138 68.868 0.062 0.000 0.885 224 T HN 0.619 nan 8.240 nan 0.000 0.464 225 S N 0.403 116.155 115.700 0.087 0.000 2.533 225 S HA 0.509 4.976 4.470 -0.005 0.000 0.271 225 S C -1.497 173.115 174.600 0.021 0.000 1.143 225 S CA -0.705 57.531 58.200 0.060 0.000 0.891 225 S CB 1.535 64.769 63.200 0.056 0.000 1.105 225 S HN 0.091 nan 8.310 nan 0.000 0.468 226 I N 3.053 123.605 120.570 -0.029 0.000 2.310 226 I HA 0.266 4.433 4.170 -0.005 0.000 0.287 226 I C -0.166 175.973 176.117 0.037 0.000 1.073 226 I CA -0.136 61.109 61.300 -0.091 0.000 1.216 226 I CB 0.215 38.053 38.000 -0.271 0.000 1.415 226 I HN 0.610 nan 8.210 nan 0.000 0.480 227 M N 6.252 125.885 119.600 0.055 0.000 2.220 227 M HA 0.173 4.650 4.480 -0.005 0.000 0.343 227 M C -0.507 175.858 176.300 0.108 0.000 1.470 227 M CA 0.234 55.620 55.300 0.144 0.000 1.161 227 M CB 0.126 32.758 32.600 0.053 0.000 1.737 227 M HN 0.322 nan 8.290 nan 0.000 0.464 228 F N 5.070 125.049 119.950 0.049 0.000 2.426 228 F HA 0.528 5.053 4.527 -0.004 0.000 0.348 228 F C -0.999 174.764 175.800 -0.062 0.000 1.124 228 F CA -0.762 57.238 58.000 0.000 0.000 1.008 228 F CB 0.784 39.864 39.000 0.133 0.000 1.139 228 F HN 0.372 nan 8.300 nan 0.000 0.452 229 L N 7.096 127.986 121.223 -0.556 0.000 2.289 229 L HA 0.641 4.978 4.340 -0.005 0.000 0.285 229 L C -0.831 175.794 176.870 -0.408 0.000 1.049 229 L CA -1.031 53.593 54.840 -0.361 0.000 0.804 229 L CB 1.380 43.242 42.059 -0.328 0.000 1.195 229 L HN 0.310 nan 8.230 nan 0.000 0.428 230 V N 1.821 121.616 119.914 -0.199 0.000 2.656 230 V HA 0.527 4.644 4.120 -0.005 0.000 0.307 230 V C 0.142 176.220 176.094 -0.026 0.000 1.051 230 V CA -0.711 61.507 62.300 -0.136 0.000 0.893 230 V CB 1.928 33.560 31.823 -0.318 0.000 0.999 230 V HN 0.861 nan 8.190 nan 0.000 0.426 231 A N 4.229 127.073 122.820 0.040 0.000 2.391 231 A HA 0.535 4.852 4.320 -0.005 0.000 0.316 231 A C 1.038 178.690 177.584 0.113 0.000 1.381 231 A CA -0.321 51.762 52.037 0.076 0.000 0.998 231 A CB -0.042 19.003 19.000 0.075 0.000 1.147 231 A HN 0.941 nan 8.150 nan 0.000 0.545 232 L N 2.236 123.523 121.223 0.106 0.000 2.089 232 L HA -0.250 4.087 4.340 -0.005 0.000 0.213 232 L C 2.594 179.567 176.870 0.172 0.000 1.079 232 L CA 2.002 56.909 54.840 0.112 0.000 0.758 232 L CB -0.235 41.870 42.059 0.075 0.000 0.891 232 L HN 0.874 nan 8.230 nan 0.000 0.433 233 S N -1.837 113.968 115.700 0.175 0.000 2.660 233 S HA -0.062 4.405 4.470 -0.005 0.000 0.223 233 S C 1.409 176.131 174.600 0.203 0.000 0.963 233 S CA 0.177 58.524 58.200 0.244 0.000 0.932 233 S CB -0.130 63.150 63.200 0.133 0.000 0.775 233 S HN 0.448 nan 8.310 nan 0.000 0.531 234 E N 0.758 121.080 120.200 0.203 0.000 2.274 234 E HA -0.102 4.245 4.350 -0.005 0.000 0.194 234 E C 1.489 178.157 176.600 0.112 0.000 0.996 234 E CA 0.963 57.443 56.400 0.132 0.000 0.840 234 E CB -0.289 29.509 29.700 0.163 0.000 0.772 234 E HN 0.960 nan 8.360 nan 0.000 0.491 235 Y N 1.679 122.019 120.300 0.067 0.000 2.283 235 Y HA -0.242 4.304 4.550 -0.006 0.000 0.285 235 Y C 1.463 177.266 175.900 -0.162 0.000 1.176 235 Y CA 1.590 59.763 58.100 0.122 0.000 1.229 235 Y CB -0.744 37.812 38.460 0.160 0.000 0.975 235 Y HN 0.031 nan 8.280 nan 0.000 0.537 236 D N -0.926 118.852 120.400 -1.037 0.000 2.379 236 D HA 0.069 4.706 4.640 -0.005 0.000 0.208 236 D C 0.233 176.256 176.300 -0.463 0.000 1.065 236 D CA -0.097 53.111 54.000 -1.319 0.000 0.848 236 D CB -0.242 39.602 40.800 -1.594 0.000 0.949 236 D HN 0.592 nan 8.370 nan 0.000 0.509 237 Q N -0.042 119.617 119.800 -0.235 0.000 2.169 237 Q HA 0.561 4.898 4.340 -0.005 0.000 0.234 237 Q C -0.227 175.775 176.000 0.004 0.000 0.980 237 Q CA -1.220 54.533 55.803 -0.084 0.000 0.941 237 Q CB 2.525 31.219 28.738 -0.073 0.000 1.199 237 Q HN 0.125 nan 8.270 nan 0.000 0.496 238 V N -1.500 118.426 119.914 0.020 0.000 2.815 238 V HA 0.527 4.644 4.120 -0.005 0.000 0.314 238 V C -0.644 175.476 176.094 0.043 0.000 1.064 238 V CA -1.104 61.221 62.300 0.043 0.000 0.952 238 V CB 1.252 33.102 31.823 0.046 0.000 1.020 238 V HN 0.670 nan 8.190 nan 0.000 0.439 239 L N 3.292 124.547 121.223 0.053 0.000 2.490 239 L HA 0.152 4.489 4.340 -0.005 0.000 0.274 239 L C 1.537 178.436 176.870 0.047 0.000 1.201 239 L CA 0.612 55.485 54.840 0.054 0.000 0.869 239 L CB 1.580 43.674 42.059 0.060 0.000 1.123 239 L HN 0.788 nan 8.230 nan 0.000 0.484 240 V N 3.631 123.573 119.914 0.047 0.000 2.343 240 V HA -0.216 3.901 4.120 -0.005 0.000 0.247 240 V C 2.276 178.397 176.094 0.044 0.000 1.051 240 V CA 2.268 64.596 62.300 0.047 0.000 1.036 240 V CB -0.348 31.504 31.823 0.048 0.000 0.654 240 V HN 1.037 nan 8.190 nan 0.000 0.451 241 E N 0.064 120.288 120.200 0.040 0.000 2.107 241 E HA -0.075 4.272 4.350 -0.005 0.000 0.191 241 E C 1.262 177.881 176.600 0.031 0.000 0.982 241 E CA 1.202 57.621 56.400 0.033 0.000 0.809 241 E CB -0.189 29.527 29.700 0.026 0.000 0.756 241 E HN 0.525 nan 8.360 nan 0.000 0.459 242 S N 1.387 117.107 115.700 0.034 0.000 2.775 242 S HA 0.199 4.666 4.470 -0.005 0.000 0.277 242 S C -1.270 173.352 174.600 0.036 0.000 1.156 242 S CA -0.705 57.513 58.200 0.031 0.000 1.081 242 S CB 0.963 64.179 63.200 0.027 0.000 1.054 242 S HN 0.183 nan 8.310 nan 0.000 0.482 243 D N 2.894 123.315 120.400 0.036 0.000 2.434 243 D HA 0.099 4.736 4.640 -0.005 0.000 0.232 243 D C 0.750 177.071 176.300 0.035 0.000 1.166 243 D CA -0.205 53.819 54.000 0.039 0.000 0.830 243 D CB -0.264 40.562 40.800 0.043 0.000 0.960 243 D HN 0.568 nan 8.370 nan 0.000 0.497 244 N N 0.359 119.078 118.700 0.032 0.000 2.254 244 N HA -0.028 4.709 4.740 -0.005 0.000 0.190 244 N C -0.599 174.929 175.510 0.029 0.000 1.107 244 N CA 0.002 53.068 53.050 0.026 0.000 0.869 244 N CB 0.565 39.065 38.487 0.021 0.000 0.983 244 N HN 0.134 nan 8.380 nan 0.000 0.487 245 E N 0.736 120.959 120.200 0.039 0.000 2.199 245 E HA 0.179 4.526 4.350 -0.005 0.000 0.265 245 E C -1.191 175.446 176.600 0.061 0.000 0.882 245 E CA -0.736 55.691 56.400 0.046 0.000 0.759 245 E CB 1.581 31.310 29.700 0.050 0.000 1.148 245 E HN 0.124 nan 8.360 nan 0.000 0.412 246 N N 2.431 121.170 118.700 0.065 0.000 2.458 246 N HA -0.018 4.719 4.740 -0.005 0.000 0.258 246 N C 0.577 176.164 175.510 0.128 0.000 1.219 246 N CA 0.275 53.376 53.050 0.086 0.000 0.902 246 N CB 0.676 39.196 38.487 0.055 0.000 1.076 246 N HN 0.510 nan 8.380 nan 0.000 0.455 247 R N 2.653 123.229 120.500 0.128 0.000 2.189 247 R HA -0.126 4.211 4.340 -0.005 0.000 0.223 247 R C 1.626 178.058 176.300 0.221 0.000 1.092 247 R CA 1.098 57.286 56.100 0.147 0.000 0.989 247 R CB -0.010 30.355 30.300 0.108 0.000 0.876 247 R HN 0.617 nan 8.270 nan 0.000 0.457 248 M N 0.596 120.373 119.600 0.295 0.000 2.325 248 M HA -0.041 4.436 4.480 -0.005 0.000 0.265 248 M C 1.680 178.189 176.300 0.347 0.000 1.094 248 M CA 1.419 56.948 55.300 0.382 0.000 1.161 248 M CB 0.237 33.152 32.600 0.525 0.000 1.358 248 M HN -0.038 nan 8.290 nan 0.000 0.446 249 E N -0.096 120.318 120.200 0.357 0.000 2.169 249 E HA -0.292 4.055 4.350 -0.005 0.000 0.202 249 E C 1.848 178.563 176.600 0.191 0.000 1.016 249 E CA 1.649 58.201 56.400 0.254 0.000 0.817 249 E CB -0.080 29.720 29.700 0.167 0.000 0.736 249 E HN 0.573 nan 8.360 nan 0.000 0.462 250 E N -0.510 119.810 120.200 0.201 0.000 2.127 250 E HA -0.029 4.318 4.350 -0.005 0.000 0.191 250 E C 2.133 178.894 176.600 0.268 0.000 0.964 250 E CA 0.240 56.754 56.400 0.191 0.000 0.832 250 E CB 0.214 30.008 29.700 0.156 0.000 0.790 250 E HN 0.040 nan 8.360 nan 0.000 0.465 251 S N 1.096 116.997 115.700 0.334 0.000 2.383 251 S HA -0.174 4.293 4.470 -0.005 0.000 0.229 251 S C 1.831 176.805 174.600 0.624 0.000 1.030 251 S CA 1.209 59.709 58.200 0.500 0.000 1.002 251 S CB -0.082 63.421 63.200 0.504 0.000 0.829 251 S HN 0.169 nan 8.310 nan 0.000 0.467 252 K N 0.954 121.591 120.400 0.396 0.000 2.025 252 K HA -0.023 4.294 4.320 -0.005 0.000 0.207 252 K C 2.354 179.067 176.600 0.188 0.000 1.049 252 K CA 1.087 57.443 56.287 0.114 0.000 0.933 252 K CB -0.330 32.036 32.500 -0.222 0.000 0.714 252 K HN 0.300 nan 8.250 nan 0.000 0.438 253 A N 1.276 124.197 122.820 0.169 0.000 1.865 253 A HA -0.196 4.121 4.320 -0.005 0.000 0.217 253 A C 2.070 179.754 177.584 0.167 0.000 1.191 253 A CA 1.557 53.677 52.037 0.137 0.000 0.623 253 A CB -0.803 18.267 19.000 0.117 0.000 0.826 253 A HN 0.366 nan 8.150 nan 0.000 0.444 254 L N -1.588 119.782 121.223 0.244 0.000 2.013 254 L HA -0.182 4.155 4.340 -0.005 0.000 0.212 254 L C 2.196 179.219 176.870 0.256 0.000 1.073 254 L CA 2.424 57.442 54.840 0.296 0.000 0.753 254 L CB -0.714 41.623 42.059 0.463 0.000 0.890 254 L HN 0.417 nan 8.230 nan 0.000 0.432 255 F N 0.615 120.558 119.950 -0.011 0.000 2.026 255 F HA -0.255 4.269 4.527 -0.004 0.000 0.296 255 F C 2.807 178.500 175.800 -0.179 0.000 1.133 255 F CA 2.169 59.917 58.000 -0.421 0.000 1.188 255 F CB -0.644 38.112 39.000 -0.407 0.000 0.968 255 F HN 0.132 nan 8.300 nan 0.000 0.476 256 R N 0.188 120.658 120.500 -0.049 0.000 2.117 256 R HA -0.154 4.183 4.340 -0.005 0.000 0.243 256 R C 1.983 178.226 176.300 -0.095 0.000 1.143 256 R CA 2.383 58.405 56.100 -0.129 0.000 0.968 256 R CB -1.285 29.006 30.300 -0.015 0.000 0.863 256 R HN 0.348 nan 8.270 nan 0.000 0.444 257 T N 1.030 115.579 114.554 -0.009 0.000 2.788 257 T HA -0.053 4.294 4.350 -0.005 0.000 0.268 257 T C 1.591 176.331 174.700 0.066 0.000 1.044 257 T CA 1.320 63.443 62.100 0.039 0.000 1.139 257 T CB -0.080 68.829 68.868 0.069 0.000 0.867 257 T HN 0.073 nan 8.240 nan 0.000 0.454 258 I N 1.075 121.664 120.570 0.032 0.000 2.235 258 I HA -0.040 4.127 4.170 -0.005 0.000 0.241 258 I C 2.385 178.515 176.117 0.021 0.000 1.085 258 I CA 0.790 62.134 61.300 0.074 0.000 1.378 258 I CB -1.090 36.905 38.000 -0.008 0.000 1.076 258 I HN 0.177 nan 8.210 nan 0.000 0.415 259 I N 1.024 121.436 120.570 -0.262 0.000 2.185 259 I HA -0.330 3.837 4.170 -0.005 0.000 0.246 259 I C 2.551 178.635 176.117 -0.054 0.000 1.088 259 I CA 1.683 62.820 61.300 -0.271 0.000 1.347 259 I CB -1.689 35.987 38.000 -0.540 0.000 1.041 259 I HN 0.249 nan 8.210 nan 0.000 0.415 260 T N -0.301 114.241 114.554 -0.020 0.000 2.746 260 T HA -0.200 4.147 4.350 -0.005 0.000 0.267 260 T C 0.635 175.396 174.700 0.101 0.000 1.039 260 T CA 0.431 62.550 62.100 0.031 0.000 1.142 260 T CB -0.439 68.451 68.868 0.036 0.000 0.866 260 T HN 0.137 nan 8.240 nan 0.000 0.444 261 Y N 3.229 123.552 120.300 0.039 0.000 2.810 261 Y HA 0.054 4.601 4.550 -0.005 0.000 0.332 261 Y C -1.868 173.998 175.900 -0.057 0.000 1.243 261 Y CA -2.423 55.665 58.100 -0.020 0.000 1.537 261 Y CB 0.832 39.313 38.460 0.035 0.000 1.265 261 Y HN 0.112 nan 8.280 nan 0.000 0.572 262 P HA -0.048 nan 4.420 nan 0.000 0.245 262 P C 0.339 177.575 177.300 -0.108 0.000 1.212 262 P CA 0.838 63.773 63.100 -0.274 0.000 0.774 262 P CB 0.107 31.663 31.700 -0.240 0.000 0.999 263 W N -1.706 119.282 121.300 -0.520 0.000 3.139 263 W HA 0.309 4.965 4.660 -0.006 0.000 0.260 263 W C 0.960 177.268 176.519 -0.351 0.000 1.312 263 W CA -0.198 56.897 57.345 -0.416 0.000 1.606 263 W CB -1.416 27.781 29.460 -0.438 0.000 1.118 263 W HN -0.004 nan 8.180 nan 0.000 0.675 264 F N 0.632 120.677 119.950 0.159 0.000 2.641 264 F HA 0.091 4.616 4.527 -0.004 0.000 0.302 264 F C 1.978 177.796 175.800 0.030 0.000 1.098 264 F CA 0.049 58.090 58.000 0.068 0.000 1.318 264 F CB 0.037 39.044 39.000 0.011 0.000 1.035 264 F HN -0.241 nan 8.300 nan 0.000 0.551 265 Q N 0.036 119.930 119.800 0.157 0.000 2.378 265 Q HA -0.021 4.316 4.340 -0.005 0.000 0.205 265 Q C 0.375 176.424 176.000 0.081 0.000 0.954 265 Q CA 0.873 56.730 55.803 0.090 0.000 0.901 265 Q CB -0.291 28.475 28.738 0.047 0.000 0.981 265 Q HN 0.340 nan 8.270 nan 0.000 0.483 266 N N 0.579 119.334 118.700 0.093 0.000 2.453 266 N HA 0.073 4.810 4.740 -0.005 0.000 0.270 266 N C -1.210 174.359 175.510 0.098 0.000 1.195 266 N CA -0.101 52.995 53.050 0.075 0.000 0.902 266 N CB 0.819 39.336 38.487 0.050 0.000 1.186 266 N HN -0.025 nan 8.380 nan 0.000 0.510 267 S N -1.680 114.096 115.700 0.127 0.000 2.603 267 S HA 0.472 4.939 4.470 -0.005 0.000 0.274 267 S C -0.275 174.390 174.600 0.108 0.000 1.168 267 S CA -0.987 57.294 58.200 0.135 0.000 0.963 267 S CB 1.197 64.526 63.200 0.215 0.000 1.078 267 S HN 0.046 nan 8.310 nan 0.000 0.477 268 S N 1.514 117.275 115.700 0.100 0.000 2.589 268 S HA 0.562 5.029 4.470 -0.005 0.000 0.265 268 S C -0.033 174.624 174.600 0.094 0.000 1.342 268 S CA -0.708 57.568 58.200 0.126 0.000 1.005 268 S CB 0.471 63.770 63.200 0.165 0.000 0.909 268 S HN 0.751 nan 8.310 nan 0.000 0.555 269 V N 1.796 121.782 119.914 0.121 0.000 2.588 269 V HA 0.496 4.613 4.120 -0.005 0.000 0.304 269 V C -0.602 175.588 176.094 0.160 0.000 1.042 269 V CA -0.556 61.798 62.300 0.090 0.000 0.877 269 V CB 1.289 33.123 31.823 0.018 0.000 0.996 269 V HN 0.773 nan 8.190 nan 0.000 0.425 270 I N 5.394 126.032 120.570 0.114 0.000 2.439 270 I HA 0.397 4.564 4.170 -0.005 0.000 0.285 270 I C -0.955 175.106 176.117 -0.093 0.000 1.021 270 I CA -0.674 60.626 61.300 -0.000 0.000 1.091 270 I CB 1.916 39.862 38.000 -0.089 0.000 1.242 270 I HN 0.422 nan 8.210 nan 0.000 0.439 271 L N 7.614 128.719 121.223 -0.196 0.000 2.255 271 L HA 0.493 4.830 4.340 -0.005 0.000 0.289 271 L C -1.323 175.321 176.870 -0.377 0.000 1.046 271 L CA 0.241 54.943 54.840 -0.231 0.000 0.816 271 L CB 0.132 41.996 42.059 -0.324 0.000 1.197 271 L HN 0.276 nan 8.230 nan 0.000 0.427 272 F N 6.194 126.072 119.950 -0.120 0.000 2.309 272 F HA 0.353 4.878 4.527 -0.004 0.000 0.366 272 F C 0.113 175.857 175.800 -0.094 0.000 1.104 272 F CA -0.562 57.398 58.000 -0.068 0.000 1.179 272 F CB 0.495 39.471 39.000 -0.040 0.000 1.437 272 F HN 0.265 nan 8.300 nan 0.000 0.528 273 L N 3.663 124.882 121.223 -0.007 0.000 2.515 273 L HA 0.082 4.419 4.340 -0.005 0.000 0.281 273 L C 0.509 177.480 176.870 0.169 0.000 1.131 273 L CA -0.037 54.816 54.840 0.023 0.000 0.905 273 L CB -0.370 41.718 42.059 0.048 0.000 1.246 273 L HN 0.555 nan 8.230 nan 0.000 0.463 274 N N 2.905 121.692 118.700 0.146 0.000 2.495 274 N HA 0.169 4.906 4.740 -0.005 0.000 0.294 274 N C 0.027 175.612 175.510 0.126 0.000 1.276 274 N CA -0.509 52.646 53.050 0.174 0.000 0.973 274 N CB 0.542 39.136 38.487 0.179 0.000 1.143 274 N HN 0.328 nan 8.380 nan 0.000 0.589 275 K N -0.633 119.825 120.400 0.095 0.000 3.177 275 K HA -0.252 4.065 4.320 -0.005 0.000 0.266 275 K C 0.723 177.363 176.600 0.067 0.000 0.937 275 K CA 0.832 57.159 56.287 0.068 0.000 0.702 275 K CB -0.958 31.582 32.500 0.067 0.000 1.365 275 K HN 0.614 nan 8.250 nan 0.000 0.466 276 K N 0.084 120.528 120.400 0.074 0.000 2.057 276 K HA -0.182 4.135 4.320 -0.005 0.000 0.206 276 K C 1.369 177.979 176.600 0.017 0.000 1.050 276 K CA 1.694 58.010 56.287 0.048 0.000 0.935 276 K CB -0.137 32.402 32.500 0.065 0.000 0.715 276 K HN 0.364 nan 8.250 nan 0.000 0.439 277 D N 2.097 122.510 120.400 0.021 0.000 2.158 277 D HA -0.226 4.411 4.640 -0.005 0.000 0.197 277 D C 2.114 178.426 176.300 0.020 0.000 0.995 277 D CA 1.168 55.176 54.000 0.014 0.000 0.846 277 D CB -0.466 40.343 40.800 0.014 0.000 0.941 277 D HN 0.322 nan 8.370 nan 0.000 0.456 278 L N -0.278 120.965 121.223 0.033 0.000 2.027 278 L HA -0.125 4.212 4.340 -0.005 0.000 0.206 278 L C 2.741 179.629 176.870 0.030 0.000 1.074 278 L CA 0.583 55.451 54.840 0.047 0.000 0.745 278 L CB -0.457 41.639 42.059 0.062 0.000 0.898 278 L HN 0.058 nan 8.230 nan 0.000 0.433 279 L N 0.022 121.260 121.223 0.024 0.000 2.042 279 L HA -0.246 4.091 4.340 -0.005 0.000 0.210 279 L C 2.456 179.287 176.870 -0.065 0.000 1.076 279 L CA 1.832 56.666 54.840 -0.010 0.000 0.749 279 L CB -0.629 41.399 42.059 -0.052 0.000 0.893 279 L HN 0.266 nan 8.230 nan 0.000 0.432 280 E N -0.740 119.428 120.200 -0.054 0.000 2.110 280 E HA -0.276 4.071 4.350 -0.005 0.000 0.193 280 E C 2.043 178.603 176.600 -0.066 0.000 0.988 280 E CA 1.456 57.818 56.400 -0.063 0.000 0.804 280 E CB -0.049 29.625 29.700 -0.043 0.000 0.745 280 E HN 0.685 nan 8.360 nan 0.000 0.458 281 E N 0.466 120.638 120.200 -0.047 0.000 2.122 281 E HA -0.140 4.207 4.350 -0.005 0.000 0.190 281 E C 2.039 178.501 176.600 -0.231 0.000 0.977 281 E CA 0.530 56.901 56.400 -0.048 0.000 0.820 281 E CB 0.093 29.822 29.700 0.048 0.000 0.770 281 E HN 0.055 nan 8.360 nan 0.000 0.462 282 K N 0.518 120.770 120.400 -0.247 0.000 2.097 282 K HA -0.126 4.191 4.320 -0.005 0.000 0.206 282 K C 2.001 178.243 176.600 -0.598 0.000 1.049 282 K CA 0.788 56.763 56.287 -0.520 0.000 0.933 282 K CB -0.105 32.334 32.500 -0.101 0.000 0.717 282 K HN 0.046 nan 8.250 nan 0.000 0.442 283 I N 1.106 121.510 120.570 -0.276 0.000 3.083 283 I HA -0.156 4.011 4.170 -0.005 0.000 0.273 283 I C 1.350 177.349 176.117 -0.197 0.000 1.297 283 I CA 0.730 61.927 61.300 -0.173 0.000 1.452 283 I CB 0.057 37.971 38.000 -0.143 0.000 1.078 283 I HN 0.261 nan 8.210 nan 0.000 0.484 284 M N -0.894 118.529 119.600 -0.295 0.000 2.236 284 M HA -0.080 4.397 4.480 -0.005 0.000 0.266 284 M C 2.052 178.267 176.300 -0.141 0.000 1.070 284 M CA 1.665 56.871 55.300 -0.157 0.000 1.137 284 M CB -1.352 31.207 32.600 -0.069 0.000 1.378 284 M HN 0.363 nan 8.290 nan 0.000 0.426 285 Y N -1.379 118.868 120.300 -0.088 0.000 2.254 285 Y HA 0.295 4.841 4.550 -0.006 0.000 0.274 285 Y C 1.525 177.228 175.900 -0.328 0.000 1.093 285 Y CA -0.360 57.643 58.100 -0.161 0.000 1.105 285 Y CB -1.309 37.106 38.460 -0.075 0.000 1.041 285 Y HN -0.028 nan 8.280 nan 0.000 0.489 286 S N 1.928 117.585 115.700 -0.072 0.000 2.465 286 S HA 0.065 4.532 4.470 -0.005 0.000 0.280 286 S C -0.553 174.054 174.600 0.012 0.000 1.232 286 S CA -0.552 57.638 58.200 -0.016 0.000 1.066 286 S CB -0.652 62.551 63.200 0.006 0.000 0.929 286 S HN 0.322 nan 8.310 nan 0.000 0.494 287 H N 4.835 124.080 119.070 0.292 0.000 2.525 287 H HA 0.143 4.696 4.556 -0.004 0.000 0.339 287 H C 0.991 176.609 175.328 0.483 0.000 1.109 287 H CA -0.573 55.661 56.048 0.311 0.000 1.352 287 H CB 1.183 31.087 29.762 0.236 0.000 1.461 287 H HN 0.543 nan 8.280 nan 0.000 0.533 288 L N 3.723 125.262 121.223 0.526 0.000 1.976 288 L HA -0.185 4.152 4.340 -0.005 0.000 0.209 288 L C 2.127 179.338 176.870 0.568 0.000 1.071 288 L CA 1.440 56.584 54.840 0.506 0.000 0.746 288 L CB -0.682 41.401 42.059 0.041 0.000 0.890 288 L HN 0.473 nan 8.230 nan 0.000 0.432 289 V N 0.088 120.288 119.914 0.476 0.000 2.527 289 V HA -0.326 3.791 4.120 -0.005 0.000 0.255 289 V C 2.120 178.350 176.094 0.228 0.000 1.081 289 V CA 1.866 64.358 62.300 0.320 0.000 1.092 289 V CB -1.082 30.819 31.823 0.130 0.000 0.673 289 V HN 0.495 nan 8.190 nan 0.000 0.470 290 D N -1.253 119.299 120.400 0.253 0.000 2.264 290 D HA -0.113 4.524 4.640 -0.005 0.000 0.208 290 D C 1.774 177.968 176.300 -0.175 0.000 0.966 290 D CA 1.325 55.344 54.000 0.032 0.000 0.864 290 D CB 0.040 40.834 40.800 -0.011 0.000 0.933 290 D HN 0.632 nan 8.370 nan 0.000 0.499 291 Y N -1.733 118.614 120.300 0.079 0.000 2.535 291 Y HA 0.245 4.793 4.550 -0.004 0.000 0.264 291 Y C 0.359 176.043 175.900 -0.359 0.000 1.087 291 Y CA -0.055 57.979 58.100 -0.110 0.000 1.285 291 Y CB 0.562 39.001 38.460 -0.035 0.000 1.200 291 Y HN -0.227 nan 8.280 nan 0.000 0.514 292 F N 1.931 122.078 119.950 0.328 0.000 2.646 292 F HA 0.369 4.893 4.527 -0.005 0.000 0.364 292 F C -2.070 173.829 175.800 0.165 0.000 1.137 292 F CA -2.241 55.910 58.000 0.253 0.000 1.085 292 F CB 1.677 40.879 39.000 0.336 0.000 1.331 292 F HN -0.186 nan 8.300 nan 0.000 0.472 293 P HA -0.046 nan 4.420 nan 0.000 0.241 293 P C 0.584 177.938 177.300 0.090 0.000 1.191 293 P CA 0.874 64.046 63.100 0.120 0.000 0.771 293 P CB 0.294 32.032 31.700 0.064 0.000 0.929 294 E N -0.806 119.493 120.200 0.166 0.000 2.204 294 E HA -0.151 4.196 4.350 -0.005 0.000 0.194 294 E C 0.665 177.251 176.600 -0.023 0.000 0.989 294 E CA 0.386 56.870 56.400 0.140 0.000 0.824 294 E CB -1.082 28.798 29.700 0.300 0.000 0.756 294 E HN 0.308 nan 8.360 nan 0.000 0.477 295 Y N 2.226 122.251 120.300 -0.457 0.000 2.650 295 Y HA 0.036 4.583 4.550 -0.004 0.000 0.342 295 Y C -0.286 175.399 175.900 -0.359 0.000 1.110 295 Y CA -0.672 56.898 58.100 -0.884 0.000 1.438 295 Y CB 0.206 37.920 38.460 -1.242 0.000 1.181 295 Y HN -0.165 nan 8.280 nan 0.000 0.526 296 D N 3.849 123.927 120.400 -0.537 0.000 2.342 296 D HA 0.186 4.823 4.640 -0.005 0.000 0.221 296 D C 0.877 176.845 176.300 -0.553 0.000 1.101 296 D CA 0.382 54.117 54.000 -0.442 0.000 0.837 296 D CB 0.192 40.878 40.800 -0.190 0.000 0.938 296 D HN 0.757 nan 8.370 nan 0.000 0.508 297 G N 0.884 109.059 108.800 -1.041 0.000 2.543 297 G HA2 0.453 4.410 3.960 -0.005 0.000 0.290 297 G HA3 0.453 4.410 3.960 -0.005 0.000 0.290 297 G C -2.193 172.397 174.900 -0.517 0.000 1.310 297 G CA -0.899 43.840 45.100 -0.601 0.000 1.025 297 G HN -0.041 nan 8.290 nan 0.000 0.502 298 P HA 0.234 nan 4.420 nan 0.000 0.276 298 P C -0.822 176.530 177.300 0.086 0.000 1.261 298 P CA -0.353 62.725 63.100 -0.037 0.000 0.800 298 P CB 1.058 32.761 31.700 0.006 0.000 1.066 299 Q N -0.037 119.810 119.800 0.078 0.000 2.227 299 Q HA 0.320 4.657 4.340 -0.005 0.000 0.245 299 Q C 0.255 176.344 176.000 0.148 0.000 0.926 299 Q CA -0.626 55.277 55.803 0.167 0.000 0.895 299 Q CB 0.973 29.797 28.738 0.143 0.000 1.230 299 Q HN 0.344 nan 8.270 nan 0.000 0.450 300 R N 0.108 120.705 120.500 0.162 0.000 3.946 300 R HA -0.176 4.161 4.340 -0.005 0.000 0.329 300 R C -0.637 175.685 176.300 0.037 0.000 1.209 300 R CA 0.759 56.904 56.100 0.076 0.000 0.909 300 R CB -1.183 29.166 30.300 0.081 0.000 1.355 300 R HN 0.617 nan 8.270 nan 0.000 0.539 301 D N 0.086 120.515 120.400 0.047 0.000 2.456 301 D HA 0.387 5.024 4.640 -0.005 0.000 0.219 301 D C 1.178 177.464 176.300 -0.024 0.000 1.126 301 D CA 0.626 54.639 54.000 0.022 0.000 0.890 301 D CB 0.971 41.803 40.800 0.054 0.000 1.025 301 D HN 0.238 nan 8.370 nan 0.000 0.511 302 A N 3.964 126.752 122.820 -0.052 0.000 1.903 302 A HA -0.284 4.033 4.320 -0.005 0.000 0.219 302 A C 1.945 179.452 177.584 -0.129 0.000 1.191 302 A CA 1.934 53.914 52.037 -0.096 0.000 0.638 302 A CB -0.405 18.544 19.000 -0.085 0.000 0.823 302 A HN 0.664 nan 8.150 nan 0.000 0.451 303 Q N -1.160 118.573 119.800 -0.111 0.000 1.994 303 Q HA 0.044 4.381 4.340 -0.005 0.000 0.198 303 Q C 2.265 178.201 176.000 -0.107 0.000 0.976 303 Q CA 1.467 57.182 55.803 -0.147 0.000 0.828 303 Q CB -0.408 28.262 28.738 -0.114 0.000 0.894 303 Q HN 0.565 nan 8.270 nan 0.000 0.432 304 A N 1.048 123.851 122.820 -0.028 0.000 1.971 304 A HA -0.304 4.013 4.320 -0.005 0.000 0.222 304 A C 2.231 179.820 177.584 0.007 0.000 1.182 304 A CA 2.192 54.262 52.037 0.054 0.000 0.649 304 A CB -1.315 17.771 19.000 0.144 0.000 0.818 304 A HN 0.610 nan 8.150 nan 0.000 0.458 305 A N 0.741 123.477 122.820 -0.140 0.000 1.834 305 A HA -0.207 4.110 4.320 -0.005 0.000 0.216 305 A C 2.228 179.699 177.584 -0.188 0.000 1.203 305 A CA 2.247 54.071 52.037 -0.354 0.000 0.621 305 A CB -0.756 18.014 19.000 -0.383 0.000 0.841 305 A HN 0.742 nan 8.150 nan 0.000 0.446 306 R N -0.188 120.207 120.500 -0.175 0.000 2.103 306 R HA -0.200 4.137 4.340 -0.005 0.000 0.242 306 R C 1.778 178.089 176.300 0.018 0.000 1.142 306 R CA 1.784 57.822 56.100 -0.104 0.000 0.960 306 R CB -0.865 29.281 30.300 -0.256 0.000 0.858 306 R HN 0.647 nan 8.270 nan 0.000 0.439 307 E N 0.332 120.517 120.200 -0.025 0.000 2.086 307 E HA -0.252 4.095 4.350 -0.005 0.000 0.200 307 E C 1.790 178.456 176.600 0.110 0.000 1.012 307 E CA 1.927 58.378 56.400 0.086 0.000 0.812 307 E CB -0.324 29.415 29.700 0.065 0.000 0.743 307 E HN 0.427 nan 8.360 nan 0.000 0.453 308 F N 1.156 121.079 119.950 -0.045 0.000 2.146 308 F HA -0.105 4.419 4.527 -0.006 0.000 0.298 308 F C 2.038 177.789 175.800 -0.082 0.000 1.096 308 F CA 1.069 59.038 58.000 -0.052 0.000 1.275 308 F CB -0.112 38.829 39.000 -0.098 0.000 1.008 308 F HN -0.107 nan 8.300 nan 0.000 0.480 309 I N -0.052 120.412 120.570 -0.177 0.000 2.179 309 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 309 I C 2.385 178.451 176.117 -0.084 0.000 1.088 309 I CA 1.041 62.206 61.300 -0.224 0.000 1.357 309 I CB -0.623 37.361 38.000 -0.026 0.000 1.051 309 I HN 0.268 nan 8.210 nan 0.000 0.409 310 L N 1.281 122.520 121.223 0.028 0.000 2.013 310 L HA -0.266 4.071 4.340 -0.005 0.000 0.212 310 L C 2.410 179.256 176.870 -0.040 0.000 1.073 310 L CA 1.976 56.840 54.840 0.040 0.000 0.753 310 L CB -0.909 41.209 42.059 0.099 0.000 0.890 310 L HN 0.120 nan 8.230 nan 0.000 0.432 311 K N -1.179 119.144 120.400 -0.128 0.000 2.074 311 K HA -0.220 4.097 4.320 -0.005 0.000 0.209 311 K C 2.080 178.530 176.600 -0.251 0.000 1.048 311 K CA 2.092 58.278 56.287 -0.169 0.000 0.926 311 K CB -0.158 32.240 32.500 -0.170 0.000 0.713 311 K HN 0.390 nan 8.250 nan 0.000 0.444 312 M N -0.507 118.815 119.600 -0.464 0.000 2.073 312 M HA -0.210 4.267 4.480 -0.005 0.000 0.258 312 M C 2.072 178.183 176.300 -0.315 0.000 1.070 312 M CA 1.857 56.855 55.300 -0.503 0.000 1.103 312 M CB -0.579 31.564 32.600 -0.761 0.000 1.321 312 M HN 0.096 nan 8.290 nan 0.000 0.405 313 F N -0.056 119.761 119.950 -0.222 0.000 2.084 313 F HA -0.152 4.373 4.527 -0.004 0.000 0.296 313 F C 2.465 178.248 175.800 -0.028 0.000 1.111 313 F CA 1.217 59.126 58.000 -0.151 0.000 1.224 313 F CB -0.982 37.811 39.000 -0.345 0.000 0.991 313 F HN -0.167 nan 8.300 nan 0.000 0.471 314 V N -0.015 119.963 119.914 0.106 0.000 2.568 314 V HA -0.275 3.842 4.120 -0.005 0.000 0.253 314 V C 1.663 177.774 176.094 0.028 0.000 1.072 314 V CA 1.877 64.212 62.300 0.058 0.000 1.084 314 V CB -0.585 31.227 31.823 -0.019 0.000 0.676 314 V HN 0.309 nan 8.190 nan 0.000 0.469 315 D N 0.083 120.480 120.400 -0.005 0.000 2.269 315 D HA -0.020 4.617 4.640 -0.005 0.000 0.208 315 D C 1.886 178.182 176.300 -0.007 0.000 0.963 315 D CA 0.812 54.799 54.000 -0.021 0.000 0.864 315 D CB 0.019 40.789 40.800 -0.050 0.000 0.936 315 D HN 0.394 nan 8.370 nan 0.000 0.505 316 L N 0.442 121.679 121.223 0.023 0.000 2.610 316 L HA 0.017 4.354 4.340 -0.005 0.000 0.232 316 L C 0.856 177.724 176.870 -0.004 0.000 1.149 316 L CA -0.229 54.623 54.840 0.021 0.000 0.872 316 L CB -0.755 41.344 42.059 0.067 0.000 0.992 316 L HN -0.138 nan 8.230 nan 0.000 0.447 317 N N 2.017 120.722 118.700 0.009 0.000 2.440 317 N HA 0.008 4.745 4.740 -0.005 0.000 0.265 317 N C -1.395 174.089 175.510 -0.044 0.000 1.239 317 N CA -1.035 51.994 53.050 -0.036 0.000 0.909 317 N CB 0.955 39.426 38.487 -0.026 0.000 1.066 317 N HN -0.051 nan 8.380 nan 0.000 0.474 318 P HA 0.075 nan 4.420 nan 0.000 0.214 318 P C -0.744 176.535 177.300 -0.035 0.000 1.163 318 P CA 0.548 63.623 63.100 -0.041 0.000 0.881 318 P CB -0.012 31.663 31.700 -0.043 0.000 0.775 319 D N 0.767 121.144 120.400 -0.038 0.000 2.434 319 D HA 0.023 4.660 4.640 -0.005 0.000 0.252 319 D C 1.215 177.493 176.300 -0.036 0.000 1.185 319 D CA 0.398 54.379 54.000 -0.031 0.000 0.886 319 D CB 0.474 41.258 40.800 -0.028 0.000 1.148 319 D HN 0.187 nan 8.370 nan 0.000 0.483 320 S N 0.757 116.439 115.700 -0.030 0.000 2.593 320 S HA -0.101 4.366 4.470 -0.005 0.000 0.217 320 S C 0.806 175.385 174.600 -0.034 0.000 0.966 320 S CA -0.242 57.939 58.200 -0.032 0.000 0.914 320 S CB 0.094 63.279 63.200 -0.025 0.000 0.776 320 S HN 0.498 nan 8.310 nan 0.000 0.523 321 D N 0.600 120.982 120.400 -0.030 0.000 2.368 321 D HA 0.178 4.815 4.640 -0.005 0.000 0.218 321 D C 0.103 176.383 176.300 -0.033 0.000 1.112 321 D CA -0.194 53.790 54.000 -0.026 0.000 0.834 321 D CB 0.062 40.853 40.800 -0.015 0.000 0.953 321 D HN 0.370 nan 8.370 nan 0.000 0.505 322 K N 0.831 121.200 120.400 -0.051 0.000 2.541 322 K HA 0.277 4.594 4.320 -0.005 0.000 0.250 322 K C -0.639 175.882 176.600 -0.132 0.000 0.950 322 K CA -0.761 55.485 56.287 -0.068 0.000 0.805 322 K CB 1.948 34.422 32.500 -0.043 0.000 1.166 322 K HN -0.172 nan 8.250 nan 0.000 0.430 323 I N 4.291 124.730 120.570 -0.218 0.000 2.882 323 I HA 0.165 4.332 4.170 -0.005 0.000 0.286 323 I C 0.397 176.208 176.117 -0.510 0.000 1.139 323 I CA -0.110 60.957 61.300 -0.388 0.000 1.379 323 I CB 1.156 38.824 38.000 -0.555 0.000 1.410 323 I HN 0.707 nan 8.210 nan 0.000 0.594 324 I N 6.026 126.312 120.570 -0.473 0.000 2.714 324 I HA 0.221 4.388 4.170 -0.005 0.000 0.276 324 I C -0.948 175.009 176.117 -0.266 0.000 1.196 324 I CA -0.523 60.604 61.300 -0.288 0.000 1.068 324 I CB 0.117 38.059 38.000 -0.097 0.000 1.291 324 I HN 0.300 nan 8.210 nan 0.000 0.530 325 Y N 4.317 124.555 120.300 -0.103 0.000 2.712 325 Y HA 0.231 4.778 4.550 -0.005 0.000 0.333 325 Y C 1.051 176.790 175.900 -0.269 0.000 1.225 325 Y CA 0.171 58.167 58.100 -0.174 0.000 1.499 325 Y CB 0.395 38.778 38.460 -0.129 0.000 1.288 325 Y HN 0.532 nan 8.280 nan 0.000 0.575 326 S N 2.417 117.946 115.700 -0.286 0.000 2.570 326 S HA 0.669 5.136 4.470 -0.005 0.000 0.286 326 S C -1.442 172.683 174.600 -0.793 0.000 1.099 326 S CA -1.081 56.839 58.200 -0.467 0.000 0.913 326 S CB 2.161 65.088 63.200 -0.455 0.000 1.085 326 S HN 0.672 nan 8.310 nan 0.000 0.480 327 H N 0.156 118.886 119.070 -0.568 0.000 3.087 327 H HA 0.297 4.850 4.556 -0.004 0.000 0.348 327 H C -1.708 173.398 175.328 -0.371 0.000 1.092 327 H CA -0.506 55.285 56.048 -0.428 0.000 1.285 327 H CB 0.989 30.593 29.762 -0.263 0.000 1.875 327 H HN 0.548 nan 8.280 nan 0.000 0.512 328 F N 2.342 122.377 119.950 0.141 0.000 2.420 328 F HA 0.302 4.825 4.527 -0.006 0.000 0.352 328 F C 1.169 177.078 175.800 0.181 0.000 1.108 328 F CA -0.304 57.770 58.000 0.123 0.000 1.162 328 F CB 1.138 40.177 39.000 0.064 0.000 1.118 328 F HN 0.319 nan 8.300 nan 0.000 0.510 329 T N -0.467 114.291 114.554 0.341 0.000 2.907 329 T HA 0.509 4.856 4.350 -0.005 0.000 0.292 329 T C -1.112 173.675 174.700 0.144 0.000 1.043 329 T CA -0.990 61.261 62.100 0.251 0.000 1.003 329 T CB 1.557 70.613 68.868 0.313 0.000 1.084 329 T HN 0.770 nan 8.240 nan 0.000 0.483 330 C N 2.507 121.839 119.300 0.053 0.000 2.291 330 C HA 0.787 5.244 4.460 -0.005 0.000 0.322 330 C C 1.648 176.569 174.990 -0.115 0.000 1.205 330 C CA -0.119 58.894 59.018 -0.009 0.000 1.495 330 C CB -1.010 26.727 27.740 -0.006 0.000 2.127 330 C HN 1.131 nan 8.230 nan 0.000 0.452 331 A N 3.667 126.387 122.820 -0.168 0.000 2.172 331 A HA 0.005 4.322 4.320 -0.005 0.000 0.216 331 A C 1.867 179.290 177.584 -0.269 0.000 1.154 331 A CA 1.842 53.668 52.037 -0.351 0.000 0.701 331 A CB -0.475 18.320 19.000 -0.343 0.000 0.789 331 A HN 1.250 nan 8.150 nan 0.000 0.465 332 T N -3.164 111.281 114.554 -0.182 0.000 3.206 332 T HA 0.206 4.553 4.350 -0.005 0.000 0.253 332 T C -0.138 174.470 174.700 -0.153 0.000 1.042 332 T CA 0.275 62.268 62.100 -0.178 0.000 0.931 332 T CB -0.088 68.671 68.868 -0.182 0.000 1.029 332 T HN 0.178 nan 8.240 nan 0.000 0.564 333 D N 1.099 121.414 120.400 -0.142 0.000 2.458 333 D HA 0.283 4.920 4.640 -0.005 0.000 0.258 333 D C 1.192 177.423 176.300 -0.114 0.000 1.134 333 D CA -0.365 53.573 54.000 -0.104 0.000 0.915 333 D CB 1.075 41.836 40.800 -0.066 0.000 1.028 333 D HN 0.066 nan 8.370 nan 0.000 0.508 334 T N 1.455 115.936 114.554 -0.122 0.000 2.653 334 T HA -0.191 4.156 4.350 -0.005 0.000 0.268 334 T C 1.456 176.096 174.700 -0.100 0.000 1.035 334 T CA 1.051 63.072 62.100 -0.133 0.000 1.154 334 T CB 0.085 68.879 68.868 -0.123 0.000 0.862 334 T HN 0.377 nan 8.240 nan 0.000 0.441 335 E N 0.832 120.993 120.200 -0.065 0.000 2.268 335 E HA -0.075 4.272 4.350 -0.005 0.000 0.195 335 E C 2.265 178.874 176.600 0.015 0.000 0.995 335 E CA 0.307 56.689 56.400 -0.030 0.000 0.836 335 E CB -0.359 29.323 29.700 -0.028 0.000 0.763 335 E HN 0.589 nan 8.360 nan 0.000 0.491 336 N N 0.965 119.669 118.700 0.007 0.000 2.173 336 N HA -0.120 4.617 4.740 -0.005 0.000 0.184 336 N C 1.794 177.348 175.510 0.073 0.000 1.025 336 N CA 0.656 53.745 53.050 0.065 0.000 0.852 336 N CB 0.085 38.598 38.487 0.043 0.000 0.998 336 N HN 0.031 nan 8.380 nan 0.000 0.427 337 I N 2.015 122.560 120.570 -0.041 0.000 2.286 337 I HA -0.179 3.988 4.170 -0.005 0.000 0.248 337 I C 2.687 178.781 176.117 -0.040 0.000 1.115 337 I CA 0.784 62.024 61.300 -0.101 0.000 1.392 337 I CB -1.190 36.642 38.000 -0.279 0.000 1.065 337 I HN 0.296 nan 8.210 nan 0.000 0.418 338 R N 0.329 120.805 120.500 -0.040 0.000 2.096 338 R HA -0.256 4.081 4.340 -0.005 0.000 0.240 338 R C 2.464 178.810 176.300 0.078 0.000 1.139 338 R CA 1.838 57.925 56.100 -0.022 0.000 0.952 338 R CB -0.502 29.774 30.300 -0.039 0.000 0.854 338 R HN 0.220 nan 8.270 nan 0.000 0.436 339 F N 0.573 120.520 119.950 -0.004 0.000 2.186 339 F HA -0.119 4.404 4.527 -0.007 0.000 0.299 339 F C 1.787 177.607 175.800 0.033 0.000 1.090 339 F CA 1.125 59.137 58.000 0.020 0.000 1.307 339 F CB -0.235 38.778 39.000 0.023 0.000 1.019 339 F HN -0.176 nan 8.300 nan 0.000 0.489 340 V N -0.055 119.795 119.914 -0.108 0.000 2.244 340 V HA -0.290 3.827 4.120 -0.005 0.000 0.244 340 V C 2.242 178.195 176.094 -0.236 0.000 1.042 340 V CA 2.190 64.361 62.300 -0.215 0.000 1.006 340 V CB -1.141 30.708 31.823 0.044 0.000 0.641 340 V HN 0.383 nan 8.190 nan 0.000 0.446 341 F N 1.059 120.912 119.950 -0.160 0.000 2.202 341 F HA -0.148 4.377 4.527 -0.003 0.000 0.301 341 F C 2.284 177.976 175.800 -0.181 0.000 1.082 341 F CA 1.188 59.107 58.000 -0.134 0.000 1.313 341 F CB -0.365 38.588 39.000 -0.079 0.000 1.024 341 F HN 0.077 nan 8.300 nan 0.000 0.495 342 A N 0.416 123.242 122.820 0.010 0.000 1.859 342 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 342 A C 2.404 179.850 177.584 -0.231 0.000 1.198 342 A CA 2.234 54.233 52.037 -0.063 0.000 0.629 342 A CB -1.614 17.352 19.000 -0.058 0.000 0.830 342 A HN 0.464 nan 8.150 nan 0.000 0.446 343 A N -1.144 121.431 122.820 -0.410 0.000 1.930 343 A HA 0.079 4.396 4.320 -0.005 0.000 0.217 343 A C 2.246 179.628 177.584 -0.336 0.000 1.175 343 A CA 1.561 53.373 52.037 -0.374 0.000 0.627 343 A CB -0.894 17.816 19.000 -0.484 0.000 0.815 343 A HN 0.403 nan 8.150 nan 0.000 0.443 344 V N 0.283 119.926 119.914 -0.452 0.000 2.332 344 V HA -0.292 3.825 4.120 -0.005 0.000 0.248 344 V C 2.577 178.376 176.094 -0.492 0.000 1.055 344 V CA 2.511 64.517 62.300 -0.490 0.000 1.038 344 V CB -0.517 30.974 31.823 -0.552 0.000 0.651 344 V HN 0.703 nan 8.190 nan 0.000 0.450 345 K N -0.044 120.016 120.400 -0.566 0.000 2.002 345 K HA -0.233 4.084 4.320 -0.005 0.000 0.209 345 K C 1.726 178.209 176.600 -0.194 0.000 1.048 345 K CA 2.093 58.132 56.287 -0.414 0.000 0.930 345 K CB -0.325 31.973 32.500 -0.336 0.000 0.714 345 K HN 0.441 nan 8.250 nan 0.000 0.438 346 D N -0.060 120.242 120.400 -0.163 0.000 2.354 346 D HA -0.114 4.523 4.640 -0.005 0.000 0.216 346 D C 1.379 177.613 176.300 -0.111 0.000 0.970 346 D CA 1.209 55.151 54.000 -0.096 0.000 0.905 346 D CB -0.083 40.672 40.800 -0.074 0.000 0.903 346 D HN 0.370 nan 8.370 nan 0.000 0.508 347 T N -0.336 114.108 114.554 -0.185 0.000 3.004 347 T HA 0.159 4.506 4.350 -0.005 0.000 0.243 347 T C 2.202 176.768 174.700 -0.224 0.000 1.020 347 T CA -0.163 61.795 62.100 -0.236 0.000 1.145 347 T CB 0.209 68.817 68.868 -0.433 0.000 0.876 347 T HN 0.093 nan 8.240 nan 0.000 0.449 348 I N 1.033 121.472 120.570 -0.217 0.000 2.179 348 I HA -0.118 4.049 4.170 -0.005 0.000 0.242 348 I C 2.334 178.434 176.117 -0.029 0.000 1.088 348 I CA 1.203 62.432 61.300 -0.119 0.000 1.357 348 I CB -0.253 37.706 38.000 -0.068 0.000 1.051 348 I HN 0.183 nan 8.210 nan 0.000 0.409 349 L N 0.164 121.388 121.223 0.001 0.000 2.013 349 L HA -0.322 4.015 4.340 -0.005 0.000 0.212 349 L C 2.699 179.567 176.870 -0.005 0.000 1.073 349 L CA 1.658 56.509 54.840 0.018 0.000 0.753 349 L CB -0.567 41.513 42.059 0.036 0.000 0.890 349 L HN 0.363 nan 8.230 nan 0.000 0.432 350 Q N -0.437 119.350 119.800 -0.022 0.000 2.112 350 Q HA -0.258 4.079 4.340 -0.005 0.000 0.206 350 Q C 2.272 178.272 176.000 0.001 0.000 0.987 350 Q CA 1.608 57.404 55.803 -0.013 0.000 0.858 350 Q CB 0.063 28.786 28.738 -0.026 0.000 0.905 350 Q HN 0.418 nan 8.270 nan 0.000 0.420 351 L N 0.797 122.015 121.223 -0.009 0.000 1.961 351 L HA -0.162 4.175 4.340 -0.005 0.000 0.209 351 L C 2.057 178.941 176.870 0.023 0.000 1.075 351 L CA 1.600 56.450 54.840 0.017 0.000 0.749 351 L CB -1.474 40.594 42.059 0.016 0.000 0.890 351 L HN 0.390 nan 8.230 nan 0.000 0.433 352 N N 0.147 118.854 118.700 0.012 0.000 2.443 352 N HA -0.146 4.591 4.740 -0.005 0.000 0.184 352 N C 1.888 177.405 175.510 0.011 0.000 1.037 352 N CA 0.755 53.810 53.050 0.009 0.000 0.896 352 N CB 0.096 38.577 38.487 -0.010 0.000 0.959 352 N HN 0.354 nan 8.380 nan 0.000 0.442 353 L N 1.123 122.357 121.223 0.017 0.000 2.023 353 L HA -0.119 4.218 4.340 -0.005 0.000 0.205 353 L C 2.251 179.161 176.870 0.065 0.000 1.073 353 L CA 1.177 56.037 54.840 0.033 0.000 0.745 353 L CB -0.212 41.862 42.059 0.026 0.000 0.900 353 L HN 0.045 nan 8.230 nan 0.000 0.435 354 K N 0.075 120.508 120.400 0.053 0.000 2.097 354 K HA -0.166 4.151 4.320 -0.005 0.000 0.206 354 K C 1.492 178.139 176.600 0.079 0.000 1.049 354 K CA 1.217 57.539 56.287 0.058 0.000 0.933 354 K CB -0.041 32.484 32.500 0.042 0.000 0.717 354 K HN 0.381 nan 8.250 nan 0.000 0.442 355 E N -0.131 120.118 120.200 0.081 0.000 2.445 355 E HA -0.074 4.273 4.350 -0.005 0.000 0.189 355 E C -0.777 175.919 176.600 0.161 0.000 1.069 355 E CA -0.213 56.243 56.400 0.094 0.000 0.871 355 E CB -0.069 29.669 29.700 0.063 0.000 0.991 355 E HN 0.213 nan 8.360 nan 0.000 0.481 356 Y N 1.085 121.382 120.300 -0.006 0.000 3.234 356 Y HA -0.285 4.262 4.550 -0.005 0.000 0.207 356 Y C -0.228 175.663 175.900 -0.014 0.000 1.316 356 Y CA 0.228 58.322 58.100 -0.010 0.000 1.309 356 Y CB -2.044 36.411 38.460 -0.009 0.000 1.408 356 Y HN 0.140 nan 8.280 nan 0.000 0.544 357 N N 0.584 119.229 118.700 -0.091 0.000 2.236 357 N HA 0.349 5.086 4.740 -0.005 0.000 0.196 357 N C 0.017 175.419 175.510 -0.180 0.000 1.114 357 N CA 0.609 53.571 53.050 -0.146 0.000 0.859 357 N CB 0.582 39.027 38.487 -0.071 0.000 0.982 357 N HN 0.500 nan 8.380 nan 0.000 0.493 358 L N 0.000 121.118 121.223 -0.175 0.000 2.949 358 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 358 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 358 L CB 0.000 42.002 42.059 -0.094 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502