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 2g83_1_A DATA FIRST_RESID 33 DATA SEQUENCE EVKLLLLGAG ESGKSTIVKQ MKIIHEAGYS EEECKQYKAV VYSNTIQSII DATA SEQUENCE AIIRAMGRLK IDFGDSARAD DARQLFVLAX XXXXXXXXXE LAGVIKRLWK DATA SEQUENCE DSGVQACFNR SREYQLNDSA AYYLNDLDRI AQPNYIPTQQ DVLRTRVKTT DATA SEQUENCE GIVETHFTFK DLHFKMFDVG GQRSERKKWI HCFEGVTAII FCVALSDYDL DATA SEQUENCE VLAEDEEMNR MHESMKLFDS ICNNKWFTDT SIILFLNKKD LFEEKIKKSP DATA SEQUENCE LTICYPEYAG SNTYEEAAAY IQCQFEDLNK RKDTKEIYTH FTCATDTKNV DATA SEQUENCE QFVFDAVTDV IIK 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.481 176.600 -0.198 0.000 1.382 33 E CA 0.000 56.325 56.400 -0.124 0.000 0.976 33 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 34 V N 2.838 122.603 119.914 -0.248 0.000 2.839 34 V HA 0.277 4.397 4.120 -0.000 0.000 0.284 34 V C -1.124 174.834 176.094 -0.226 0.000 1.397 34 V CA -0.868 61.234 62.300 -0.329 0.000 0.938 34 V CB 1.841 33.289 31.823 -0.625 0.000 1.112 34 V HN 0.619 nan 8.190 nan 0.000 0.443 35 K N 4.865 125.206 120.400 -0.098 0.000 2.293 35 K HA 0.733 5.053 4.320 -0.000 0.000 0.267 35 K C -1.339 175.291 176.600 0.050 0.000 1.010 35 K CA -0.499 55.799 56.287 0.019 0.000 0.875 35 K CB 1.372 33.893 32.500 0.034 0.000 1.106 35 K HN 0.646 nan 8.250 nan 0.000 0.450 36 L N 5.210 126.514 121.223 0.135 0.000 2.333 36 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 36 L C -1.644 175.326 176.870 0.167 0.000 1.010 36 L CA -1.225 53.700 54.840 0.142 0.000 0.818 36 L CB 1.687 43.882 42.059 0.227 0.000 1.306 36 L HN 0.630 nan 8.230 nan 0.000 0.430 37 L N 3.239 124.506 121.223 0.074 0.000 2.482 37 L HA 0.567 4.907 4.340 -0.000 0.000 0.263 37 L C -1.413 175.432 176.870 -0.040 0.000 0.957 37 L CA -0.050 54.811 54.840 0.035 0.000 0.836 37 L CB 2.201 44.229 42.059 -0.053 0.000 1.324 37 L HN 0.410 nan 8.230 nan 0.000 0.406 38 L N 5.102 126.282 121.223 -0.072 0.000 2.362 38 L HA 0.728 5.068 4.340 -0.000 0.000 0.275 38 L C -0.934 175.800 176.870 -0.228 0.000 0.998 38 L CA -0.320 54.447 54.840 -0.122 0.000 0.820 38 L CB 1.701 43.713 42.059 -0.078 0.000 1.270 38 L HN 0.428 nan 8.230 nan 0.000 0.415 39 L N 1.782 122.849 121.223 -0.260 0.000 2.303 39 L HA 1.047 5.387 4.340 -0.000 0.000 0.256 39 L C 0.158 176.703 176.870 -0.540 0.000 1.034 39 L CA -0.767 53.849 54.840 -0.373 0.000 0.832 39 L CB 2.294 44.209 42.059 -0.241 0.000 1.403 39 L HN 0.738 nan 8.230 nan 0.000 0.419 40 G N -0.250 108.302 108.800 -0.413 0.000 2.359 40 G HA2 0.502 4.462 3.960 -0.000 0.000 0.293 40 G HA3 0.502 4.462 3.960 -0.000 0.000 0.293 40 G C -1.900 173.018 174.900 0.029 0.000 1.300 40 G CA 0.007 44.834 45.100 -0.456 0.000 0.888 40 G HN 0.872 nan 8.290 nan 0.000 0.541 41 A N -1.179 121.672 122.820 0.052 0.000 2.452 41 A HA 0.976 5.296 4.320 -0.000 0.000 0.285 41 A C 0.796 178.437 177.584 0.095 0.000 1.209 41 A CA 0.249 52.364 52.037 0.131 0.000 0.940 41 A CB 0.709 19.793 19.000 0.140 0.000 1.440 41 A HN 2.258 nan 8.150 nan 0.000 0.480 42 G N -1.403 107.452 108.800 0.092 0.000 2.390 42 G HA2 0.472 4.431 3.960 -0.000 0.000 0.270 42 G HA3 0.472 4.431 3.960 -0.000 0.000 0.270 42 G C -0.027 174.906 174.900 0.055 0.000 1.211 42 G CA 0.402 45.549 45.100 0.078 0.000 0.842 42 G HN 0.925 nan 8.290 nan 0.000 0.519 43 E N -0.006 120.222 120.200 0.046 0.000 2.694 43 E HA -0.241 4.109 4.350 -0.000 0.000 0.272 43 E C 1.475 178.088 176.600 0.023 0.000 1.040 43 E CA 0.703 57.123 56.400 0.033 0.000 0.809 43 E CB -1.201 28.519 29.700 0.033 0.000 1.389 43 E HN 0.585 nan 8.360 nan 0.000 0.413 44 S N -1.786 113.925 115.700 0.018 0.000 2.524 44 S HA 0.370 4.840 4.470 -0.000 0.000 0.216 44 S C 1.468 176.071 174.600 0.005 0.000 0.987 44 S CA 0.226 58.431 58.200 0.007 0.000 0.909 44 S CB 1.333 64.525 63.200 -0.013 0.000 0.781 44 S HN 0.775 nan 8.310 nan 0.000 0.521 45 G N 1.686 110.489 108.800 0.005 0.000 2.198 45 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.156 45 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.156 45 G C 0.650 175.555 174.900 0.010 0.000 1.012 45 G CA 0.021 45.125 45.100 0.007 0.000 0.692 45 G HN 0.439 nan 8.290 nan 0.000 0.492 46 K N 0.735 121.135 120.400 -0.000 0.000 2.097 46 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 46 K C 2.234 178.832 176.600 -0.002 0.000 1.050 46 K CA 1.666 57.949 56.287 -0.007 0.000 0.938 46 K CB -0.122 32.357 32.500 -0.036 0.000 0.718 46 K HN 0.284 nan 8.250 nan 0.000 0.442 47 S N 0.344 116.045 115.700 0.001 0.000 2.503 47 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 47 S C 1.602 176.199 174.600 -0.005 0.000 0.999 47 S CA 0.521 58.724 58.200 0.005 0.000 0.914 47 S CB 0.281 63.492 63.200 0.019 0.000 0.782 47 S HN 0.231 nan 8.310 nan 0.000 0.520 48 T N 1.994 116.539 114.554 -0.015 0.000 3.118 48 T HA 0.245 4.595 4.350 -0.000 0.000 0.260 48 T C 1.068 175.742 174.700 -0.043 0.000 1.139 48 T CA 0.536 62.614 62.100 -0.036 0.000 1.085 48 T CB -0.071 68.771 68.868 -0.044 0.000 0.934 48 T HN 0.276 nan 8.240 nan 0.000 0.518 49 I N 0.708 121.262 120.570 -0.027 0.000 3.928 49 I HA 0.168 4.338 4.170 -0.000 0.000 0.335 49 I C 1.246 177.312 176.117 -0.084 0.000 1.325 49 I CA 0.439 61.719 61.300 -0.034 0.000 1.107 49 I CB 0.456 38.486 38.000 0.049 0.000 1.014 49 I HN 0.110 nan 8.210 nan 0.000 0.400 50 V N -0.122 119.749 119.914 -0.071 0.000 3.151 50 V HA 0.020 4.140 4.120 -0.000 0.000 0.241 50 V C 2.165 178.208 176.094 -0.086 0.000 1.173 50 V CA 0.531 62.784 62.300 -0.079 0.000 1.154 50 V CB 0.191 31.998 31.823 -0.026 0.000 0.898 50 V HN 0.193 nan 8.190 nan 0.000 0.473 51 K N 0.219 120.597 120.400 -0.037 0.000 2.152 51 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 51 K C 2.056 178.631 176.600 -0.042 0.000 1.048 51 K CA 1.504 57.800 56.287 0.016 0.000 0.933 51 K CB -0.002 32.505 32.500 0.013 0.000 0.721 51 K HN 0.498 nan 8.250 nan 0.000 0.447 52 Q N -0.726 118.994 119.800 -0.134 0.000 2.398 52 Q HA 0.047 4.386 4.340 -0.000 0.000 0.204 52 Q C 1.275 177.052 176.000 -0.372 0.000 0.932 52 Q CA 0.297 55.970 55.803 -0.217 0.000 0.916 52 Q CB 0.235 28.845 28.738 -0.213 0.000 1.024 52 Q HN 0.247 nan 8.270 nan 0.000 0.504 53 M N 0.951 120.303 119.600 -0.413 0.000 2.776 53 M HA -0.062 4.418 4.480 -0.000 0.000 0.233 53 M C 1.450 177.410 176.300 -0.567 0.000 1.078 53 M CA 1.144 56.065 55.300 -0.631 0.000 1.058 53 M CB -0.456 31.708 32.600 -0.727 0.000 1.611 53 M HN 0.187 nan 8.290 nan 0.000 0.541 54 K N -0.935 119.223 120.400 -0.403 0.000 2.631 54 K HA 0.185 4.505 4.320 -0.000 0.000 0.200 54 K C 1.510 177.931 176.600 -0.297 0.000 1.481 54 K CA 0.049 56.142 56.287 -0.324 0.000 1.087 54 K CB 0.216 32.554 32.500 -0.269 0.000 1.502 54 K HN 0.138 nan 8.250 nan 0.000 0.560 55 I N 2.088 122.504 120.570 -0.256 0.000 2.454 55 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 55 I C 1.918 177.874 176.117 -0.268 0.000 1.156 55 I CA 0.930 62.105 61.300 -0.208 0.000 1.433 55 I CB -0.006 37.915 38.000 -0.132 0.000 1.082 55 I HN 0.269 nan 8.210 nan 0.000 0.432 56 I N -0.458 119.856 120.570 -0.426 0.000 2.296 56 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 56 I C 1.332 177.134 176.117 -0.525 0.000 1.087 56 I CA 1.447 62.399 61.300 -0.579 0.000 1.393 56 I CB -0.743 36.663 38.000 -0.990 0.000 1.093 56 I HN 0.260 nan 8.210 nan 0.000 0.421 57 H N 0.416 119.309 119.070 -0.296 0.000 2.487 57 H HA 0.347 4.903 4.556 0.000 0.000 0.290 57 H C -0.106 175.146 175.328 -0.126 0.000 1.081 57 H CA -0.144 55.777 56.048 -0.212 0.000 1.116 57 H CB 0.535 30.086 29.762 -0.352 0.000 1.560 57 H HN 0.345 nan 8.280 nan 0.000 0.548 58 E N -1.110 119.044 120.200 -0.077 0.000 2.000 58 E HA 0.398 4.748 4.350 -0.000 0.000 0.219 58 E C 0.115 176.655 176.600 -0.101 0.000 1.483 58 E CA -0.165 56.197 56.400 -0.063 0.000 0.979 58 E CB 0.304 29.951 29.700 -0.088 0.000 1.735 58 E HN 0.043 nan 8.360 nan 0.000 0.555 59 A N 0.153 122.907 122.820 -0.110 0.000 2.095 59 A HA 0.517 4.837 4.320 -0.000 0.000 0.212 59 A C 0.942 178.443 177.584 -0.138 0.000 1.162 59 A CA 1.736 53.711 52.037 -0.103 0.000 0.753 59 A CB -0.045 18.906 19.000 -0.082 0.000 0.840 59 A HN 0.809 nan 8.150 nan 0.000 0.468 60 G N -1.865 106.793 108.800 -0.236 0.000 2.512 60 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.210 60 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.210 60 G C -0.519 174.184 174.900 -0.328 0.000 1.295 60 G CA -0.262 44.657 45.100 -0.301 0.000 0.934 60 G HN 0.455 nan 8.290 nan 0.000 0.554 61 Y N 1.239 121.503 120.300 -0.059 0.000 2.420 61 Y HA 0.627 5.177 4.550 -0.000 0.000 0.334 61 Y C 1.221 177.100 175.900 -0.035 0.000 1.094 61 Y CA 0.173 58.246 58.100 -0.045 0.000 1.126 61 Y CB 2.229 40.645 38.460 -0.074 0.000 1.217 61 Y HN 0.864 nan 8.280 nan 0.000 0.462 62 S N 0.035 115.813 115.700 0.131 0.000 2.618 62 S HA 0.291 4.761 4.470 -0.000 0.000 0.284 62 S C 0.718 175.349 174.600 0.052 0.000 1.102 62 S CA -0.876 57.355 58.200 0.052 0.000 0.984 62 S CB 1.006 64.225 63.200 0.032 0.000 1.280 62 S HN 0.775 nan 8.310 nan 0.000 0.525 63 E N 0.110 120.324 120.200 0.023 0.000 2.276 63 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 63 E C 0.965 177.566 176.600 0.002 0.000 0.983 63 E CA 0.341 56.744 56.400 0.004 0.000 0.861 63 E CB 0.087 29.784 29.700 -0.005 0.000 0.817 63 E HN 0.490 nan 8.360 nan 0.000 0.485 64 E N 0.365 120.573 120.200 0.013 0.000 2.442 64 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 64 E C 1.251 177.868 176.600 0.028 0.000 1.030 64 E CA 0.348 56.752 56.400 0.006 0.000 0.869 64 E CB 0.272 29.973 29.700 0.001 0.000 0.857 64 E HN 0.235 nan 8.360 nan 0.000 0.505 65 E N -0.291 119.952 120.200 0.072 0.000 2.024 65 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 65 E C 1.852 178.557 176.600 0.176 0.000 0.974 65 E CA 0.959 57.456 56.400 0.161 0.000 0.810 65 E CB -0.160 29.685 29.700 0.241 0.000 0.775 65 E HN 0.226 nan 8.360 nan 0.000 0.453 66 C N 1.565 120.933 119.300 0.114 0.000 2.403 66 C HA -0.195 4.265 4.460 -0.000 0.000 0.282 66 C C 2.308 177.293 174.990 -0.008 0.000 1.200 66 C CA 0.909 59.938 59.018 0.018 0.000 1.846 66 C CB -0.800 26.914 27.740 -0.045 0.000 2.115 66 C HN 0.331 nan 8.230 nan 0.000 0.497 67 K N -0.419 119.968 120.400 -0.021 0.000 2.284 67 K HA -0.001 4.319 4.320 -0.000 0.000 0.198 67 K C 1.931 178.476 176.600 -0.093 0.000 1.048 67 K CA 0.438 56.666 56.287 -0.098 0.000 0.987 67 K CB -0.087 32.367 32.500 -0.077 0.000 0.800 67 K HN 0.555 nan 8.250 nan 0.000 0.486 68 Q N -0.455 119.309 119.800 -0.061 0.000 2.482 68 Q HA -0.060 4.280 4.340 -0.000 0.000 0.209 68 Q C 0.573 176.441 176.000 -0.220 0.000 0.961 68 Q CA 0.854 56.574 55.803 -0.138 0.000 0.945 68 Q CB 0.173 28.813 28.738 -0.163 0.000 1.012 68 Q HN 0.442 nan 8.270 nan 0.000 0.515 69 Y N -0.232 119.977 120.300 -0.151 0.000 2.462 69 Y HA 0.113 4.663 4.550 -0.000 0.000 0.253 69 Y C 2.117 177.880 175.900 -0.227 0.000 1.095 69 Y CA -0.157 57.845 58.100 -0.163 0.000 1.283 69 Y CB 0.616 38.971 38.460 -0.175 0.000 1.138 69 Y HN -0.066 nan 8.280 nan 0.000 0.522 70 K N 0.717 121.012 120.400 -0.176 0.000 2.242 70 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 70 K C 1.882 178.235 176.600 -0.412 0.000 1.045 70 K CA 1.598 57.659 56.287 -0.377 0.000 0.930 70 K CB -0.094 32.180 32.500 -0.376 0.000 0.726 70 K HN 0.344 nan 8.250 nan 0.000 0.462 71 A N -0.871 121.820 122.820 -0.215 0.000 2.140 71 A HA 0.086 4.406 4.320 -0.000 0.000 0.209 71 A C 1.931 179.482 177.584 -0.056 0.000 1.181 71 A CA 0.200 52.162 52.037 -0.125 0.000 0.824 71 A CB 0.242 19.201 19.000 -0.068 0.000 0.879 71 A HN 0.081 nan 8.150 nan 0.000 0.480 72 V N -0.255 119.620 119.914 -0.065 0.000 2.323 72 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 72 V C 2.459 178.525 176.094 -0.045 0.000 1.041 72 V CA 1.815 64.106 62.300 -0.015 0.000 1.025 72 V CB -0.887 30.954 31.823 0.030 0.000 0.656 72 V HN 0.296 nan 8.190 nan 0.000 0.451 73 V N -0.834 118.998 119.914 -0.136 0.000 2.495 73 V HA -0.315 3.805 4.120 -0.000 0.000 0.260 73 V C 2.125 178.119 176.094 -0.168 0.000 1.097 73 V CA 2.244 64.363 62.300 -0.301 0.000 1.105 73 V CB -0.734 30.872 31.823 -0.362 0.000 0.678 73 V HN 0.584 nan 8.190 nan 0.000 0.469 74 Y N -1.694 118.529 120.300 -0.127 0.000 2.535 74 Y HA 0.213 4.763 4.550 0.000 0.000 0.266 74 Y C 2.564 178.418 175.900 -0.077 0.000 1.088 74 Y CA 0.454 58.491 58.100 -0.105 0.000 1.285 74 Y CB -0.236 38.194 38.460 -0.051 0.000 1.166 74 Y HN 0.156 nan 8.280 nan 0.000 0.525 75 S N 0.246 116.021 115.700 0.124 0.000 2.345 75 S HA -0.168 4.302 4.470 -0.000 0.000 0.220 75 S C 1.795 176.427 174.600 0.052 0.000 1.031 75 S CA 1.483 59.724 58.200 0.068 0.000 0.996 75 S CB -0.339 62.893 63.200 0.054 0.000 0.882 75 S HN 0.558 nan 8.310 nan 0.000 0.445 76 N N -0.335 118.396 118.700 0.052 0.000 2.205 76 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 76 N C 1.306 176.861 175.510 0.075 0.000 1.015 76 N CA 1.568 54.666 53.050 0.081 0.000 0.862 76 N CB -0.085 38.484 38.487 0.137 0.000 0.986 76 N HN 0.350 nan 8.380 nan 0.000 0.429 77 T N 0.670 115.241 114.554 0.029 0.000 3.035 77 T HA 0.155 4.505 4.350 -0.000 0.000 0.259 77 T C 1.880 176.559 174.700 -0.035 0.000 1.078 77 T CA 0.274 62.372 62.100 -0.004 0.000 1.132 77 T CB 0.299 69.135 68.868 -0.053 0.000 0.900 77 T HN 0.176 nan 8.240 nan 0.000 0.480 78 I N 0.768 121.325 120.570 -0.022 0.000 2.400 78 I HA -0.022 4.148 4.170 -0.000 0.000 0.248 78 I C 2.525 178.640 176.117 -0.003 0.000 1.109 78 I CA 0.884 62.164 61.300 -0.034 0.000 1.425 78 I CB -0.422 37.561 38.000 -0.028 0.000 1.094 78 I HN 0.137 nan 8.210 nan 0.000 0.425 79 Q N 0.678 120.495 119.800 0.028 0.000 2.369 79 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 79 Q C 2.257 178.295 176.000 0.064 0.000 0.963 79 Q CA 0.896 56.730 55.803 0.051 0.000 0.894 79 Q CB 0.142 28.917 28.738 0.062 0.000 0.965 79 Q HN 0.443 nan 8.270 nan 0.000 0.475 80 S N 0.570 116.302 115.700 0.053 0.000 2.406 80 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 80 S C 1.775 176.417 174.600 0.069 0.000 1.030 80 S CA 0.287 58.531 58.200 0.074 0.000 0.958 80 S CB 0.031 63.264 63.200 0.055 0.000 0.811 80 S HN 0.278 nan 8.310 nan 0.000 0.489 81 I N 1.450 122.028 120.570 0.014 0.000 2.928 81 I HA 0.132 4.302 4.170 -0.000 0.000 0.266 81 I C 1.433 177.572 176.117 0.036 0.000 1.234 81 I CA 0.912 62.224 61.300 0.021 0.000 1.483 81 I CB -0.093 37.886 38.000 -0.036 0.000 1.097 81 I HN 0.213 nan 8.210 nan 0.000 0.455 82 I N -0.009 120.580 120.570 0.031 0.000 3.226 82 I HA -0.001 4.169 4.170 -0.000 0.000 0.277 82 I C 2.145 178.321 176.117 0.099 0.000 1.243 82 I CA 0.888 62.215 61.300 0.045 0.000 1.459 82 I CB -0.212 37.829 38.000 0.069 0.000 1.093 82 I HN 0.298 nan 8.210 nan 0.000 0.453 83 A N 0.567 123.445 122.820 0.098 0.000 2.115 83 A HA 0.126 4.446 4.320 -0.000 0.000 0.211 83 A C 2.109 179.704 177.584 0.019 0.000 1.169 83 A CA 0.132 52.224 52.037 0.091 0.000 0.787 83 A CB -0.086 18.999 19.000 0.142 0.000 0.858 83 A HN 0.221 nan 8.150 nan 0.000 0.474 84 I N 0.253 120.869 120.570 0.077 0.000 2.133 84 I HA -0.206 3.964 4.170 -0.000 0.000 0.238 84 I C 2.114 178.216 176.117 -0.026 0.000 1.074 84 I CA 0.853 62.167 61.300 0.024 0.000 1.342 84 I CB -0.573 37.534 38.000 0.178 0.000 1.053 84 I HN 0.168 nan 8.210 nan 0.000 0.404 85 I N 1.214 121.809 120.570 0.043 0.000 2.065 85 I HA -0.366 3.804 4.170 -0.000 0.000 0.236 85 I C 2.637 178.765 176.117 0.018 0.000 1.028 85 I CA 1.746 63.077 61.300 0.052 0.000 1.299 85 I CB -1.487 36.583 38.000 0.116 0.000 1.015 85 I HN 0.285 nan 8.210 nan 0.000 0.396 86 R N 0.061 120.598 120.500 0.061 0.000 2.226 86 R HA -0.187 4.153 4.340 -0.000 0.000 0.246 86 R C 1.970 178.230 176.300 -0.066 0.000 1.161 86 R CA 1.449 57.571 56.100 0.036 0.000 0.997 86 R CB -0.279 30.049 30.300 0.046 0.000 0.870 86 R HN 0.514 nan 8.270 nan 0.000 0.465 87 A N -0.622 122.096 122.820 -0.170 0.000 2.178 87 A HA 0.012 4.332 4.320 -0.000 0.000 0.211 87 A C 1.846 179.304 177.584 -0.210 0.000 1.157 87 A CA 0.379 52.235 52.037 -0.301 0.000 0.780 87 A CB 0.035 18.622 19.000 -0.688 0.000 0.828 87 A HN 0.176 nan 8.150 nan 0.000 0.476 88 M N -0.801 118.703 119.600 -0.158 0.000 2.299 88 M HA 0.081 4.561 4.480 -0.000 0.000 0.264 88 M C 1.638 177.875 176.300 -0.105 0.000 1.095 88 M CA 0.954 56.167 55.300 -0.145 0.000 1.165 88 M CB 0.038 32.519 32.600 -0.199 0.000 1.349 88 M HN 0.424 nan 8.290 nan 0.000 0.446 89 G N 0.646 109.399 108.800 -0.079 0.000 3.084 89 G HA2 0.044 4.004 3.960 -0.000 0.000 0.254 89 G HA3 0.044 4.004 3.960 -0.000 0.000 0.254 89 G C 0.659 175.533 174.900 -0.044 0.000 0.834 89 G CA 0.067 45.139 45.100 -0.046 0.000 1.999 89 G HN 0.465 nan 8.290 nan 0.000 0.611 90 R N -0.349 120.119 120.500 -0.053 0.000 2.688 90 R HA 0.164 4.503 4.340 -0.000 0.000 0.236 90 R C 1.358 177.640 176.300 -0.029 0.000 0.981 90 R CA -0.287 55.791 56.100 -0.036 0.000 1.139 90 R CB 0.241 30.520 30.300 -0.035 0.000 1.677 90 R HN 0.341 nan 8.270 nan 0.000 0.554 91 L N 1.737 122.935 121.223 -0.041 0.000 2.640 91 L HA 0.226 4.566 4.340 -0.000 0.000 0.230 91 L C -0.393 176.460 176.870 -0.029 0.000 1.123 91 L CA -0.045 54.780 54.840 -0.025 0.000 0.900 91 L CB 0.269 42.314 42.059 -0.023 0.000 1.146 91 L HN -0.009 nan 8.230 nan 0.000 0.484 92 K N 1.661 122.037 120.400 -0.040 0.000 4.856 92 K HA -0.158 4.162 4.320 -0.000 0.000 0.306 92 K C -0.589 175.982 176.600 -0.048 0.000 0.895 92 K CA 0.906 57.169 56.287 -0.040 0.000 0.963 92 K CB -1.787 30.700 32.500 -0.022 0.000 1.737 92 K HN 0.349 nan 8.250 nan 0.000 0.424 93 I N 0.055 120.576 120.570 -0.081 0.000 3.108 93 I HA 0.416 4.586 4.170 -0.000 0.000 0.312 93 I C -0.186 175.844 176.117 -0.146 0.000 1.095 93 I CA -1.002 60.243 61.300 -0.092 0.000 1.000 93 I CB 2.229 40.169 38.000 -0.100 0.000 1.229 93 I HN 0.047 nan 8.210 nan 0.000 0.454 94 D N 1.540 121.863 120.400 -0.129 0.000 2.896 94 D HA 0.401 5.041 4.640 -0.000 0.000 0.241 94 D C -0.898 175.368 176.300 -0.057 0.000 1.188 94 D CA -0.275 53.675 54.000 -0.084 0.000 0.879 94 D CB 2.011 42.807 40.800 -0.005 0.000 1.553 94 D HN 0.038 nan 8.370 nan 0.000 0.515 95 F N 0.711 120.666 119.950 0.009 0.000 2.539 95 F HA 0.199 4.726 4.527 -0.000 0.000 0.340 95 F C 2.093 177.893 175.800 -0.000 0.000 1.185 95 F CA 0.370 58.373 58.000 0.005 0.000 1.333 95 F CB 0.610 39.613 39.000 0.006 0.000 1.152 95 F HN 0.488 nan 8.300 nan 0.000 0.602 96 G N 0.065 108.983 108.800 0.197 0.000 2.442 96 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 96 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 96 G C 0.043 174.992 174.900 0.081 0.000 1.141 96 G CA 0.869 46.030 45.100 0.102 0.000 0.763 96 G HN 0.572 nan 8.290 nan 0.000 0.554 97 D N -1.183 119.263 120.400 0.077 0.000 2.780 97 D HA 0.254 4.894 4.640 -0.000 0.000 0.242 97 D C 1.210 177.498 176.300 -0.019 0.000 1.135 97 D CA -0.079 53.930 54.000 0.014 0.000 0.859 97 D CB 1.878 42.667 40.800 -0.017 0.000 1.530 97 D HN 0.070 nan 8.370 nan 0.000 0.493 98 S N 1.683 117.375 115.700 -0.013 0.000 2.595 98 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 98 S C 1.346 175.889 174.600 -0.095 0.000 0.974 98 S CA 0.650 58.835 58.200 -0.024 0.000 0.942 98 S CB 0.020 63.218 63.200 -0.002 0.000 0.766 98 S HN 0.431 nan 8.310 nan 0.000 0.536 99 A N 1.096 123.845 122.820 -0.117 0.000 2.275 99 A HA 0.340 4.660 4.320 -0.000 0.000 0.212 99 A C 1.997 179.465 177.584 -0.194 0.000 1.201 99 A CA -0.286 51.681 52.037 -0.116 0.000 0.843 99 A CB -0.015 18.934 19.000 -0.085 0.000 0.873 99 A HN 0.351 nan 8.150 nan 0.000 0.492 100 R N -0.723 119.568 120.500 -0.348 0.000 2.362 100 R HA 0.272 4.612 4.340 -0.000 0.000 0.227 100 R C 1.435 177.319 176.300 -0.694 0.000 0.905 100 R CA 0.784 56.581 56.100 -0.503 0.000 1.067 100 R CB 0.017 29.921 30.300 -0.661 0.000 1.078 100 R HN 0.425 nan 8.270 nan 0.000 0.516 101 A N 0.860 123.378 122.820 -0.503 0.000 2.208 101 A HA -0.100 4.220 4.320 -0.000 0.000 0.209 101 A C 1.577 179.080 177.584 -0.135 0.000 1.161 101 A CA 1.074 52.922 52.037 -0.314 0.000 0.782 101 A CB -0.078 18.838 19.000 -0.139 0.000 0.816 101 A HN 0.166 nan 8.150 nan 0.000 0.477 102 D N -0.530 119.792 120.400 -0.131 0.000 2.271 102 D HA -0.082 4.558 4.640 -0.000 0.000 0.206 102 D C 1.017 177.274 176.300 -0.072 0.000 0.967 102 D CA 0.878 54.837 54.000 -0.068 0.000 0.867 102 D CB -0.110 40.654 40.800 -0.060 0.000 0.960 102 D HN 0.185 nan 8.370 nan 0.000 0.509 103 D N -0.520 119.808 120.400 -0.121 0.000 2.347 103 D HA 0.094 4.734 4.640 -0.000 0.000 0.215 103 D C 1.578 177.824 176.300 -0.090 0.000 0.976 103 D CA 0.749 54.689 54.000 -0.101 0.000 0.884 103 D CB 0.386 41.114 40.800 -0.120 0.000 0.915 103 D HN 0.352 nan 8.370 nan 0.000 0.526 104 A N 0.190 122.965 122.820 -0.075 0.000 1.973 104 A HA 0.035 4.355 4.320 -0.000 0.000 0.210 104 A C 2.017 179.637 177.584 0.061 0.000 1.200 104 A CA 0.043 52.069 52.037 -0.018 0.000 0.707 104 A CB 0.009 19.070 19.000 0.100 0.000 0.862 104 A HN 0.015 nan 8.150 nan 0.000 0.461 105 R N -0.497 120.063 120.500 0.100 0.000 2.249 105 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 105 R C 1.868 178.252 176.300 0.139 0.000 1.121 105 R CA 1.623 57.822 56.100 0.164 0.000 0.997 105 R CB -0.058 30.294 30.300 0.086 0.000 0.867 105 R HN 0.695 nan 8.270 nan 0.000 0.465 106 Q N -0.010 119.810 119.800 0.034 0.000 2.214 106 Q HA 0.064 4.404 4.340 -0.000 0.000 0.229 106 Q C 1.610 177.579 176.000 -0.051 0.000 0.835 106 Q CA -0.015 55.793 55.803 0.009 0.000 0.953 106 Q CB 0.288 29.018 28.738 -0.014 0.000 1.131 106 Q HN 0.173 nan 8.270 nan 0.000 0.501 107 L N 0.020 121.150 121.223 -0.156 0.000 1.989 107 L HA -0.038 4.301 4.340 -0.000 0.000 0.211 107 L C 1.355 178.065 176.870 -0.267 0.000 1.071 107 L CA 1.919 56.591 54.840 -0.280 0.000 0.749 107 L CB -0.451 41.315 42.059 -0.489 0.000 0.890 107 L HN 0.295 nan 8.230 nan 0.000 0.431 108 F N -1.032 118.922 119.950 0.008 0.000 2.202 108 F HA -0.158 4.369 4.527 -0.000 0.000 0.301 108 F C 2.342 178.143 175.800 0.001 0.000 1.082 108 F CA 1.057 59.061 58.000 0.006 0.000 1.313 108 F CB -1.337 37.670 39.000 0.011 0.000 1.024 108 F HN -0.153 nan 8.300 nan 0.000 0.495 109 V N 0.745 120.762 119.914 0.171 0.000 3.440 109 V HA -0.146 3.974 4.120 -0.000 0.000 0.274 109 V C 1.011 177.139 176.094 0.057 0.000 1.207 109 V CA 0.775 63.134 62.300 0.098 0.000 1.183 109 V CB -1.121 30.737 31.823 0.058 0.000 0.837 109 V HN 0.229 nan 8.190 nan 0.000 0.532 110 L N -0.926 120.348 121.223 0.085 0.000 2.755 110 L HA 0.831 5.171 4.340 -0.000 0.000 0.243 110 L C 1.037 177.924 176.870 0.029 0.000 1.579 110 L CA 0.004 54.865 54.840 0.035 0.000 1.669 110 L CB 0.877 42.935 42.059 -0.002 0.000 2.294 110 L HN 0.184 nan 8.230 nan 0.000 0.588 123 L N 1.114 122.286 121.223 -0.084 0.000 2.418 123 L HA 0.458 4.798 4.340 -0.000 0.000 0.218 123 L C 1.995 178.797 176.870 -0.114 0.000 1.125 123 L CA 1.861 56.642 54.840 -0.099 0.000 0.835 123 L CB 0.221 42.212 42.059 -0.114 0.000 0.953 123 L HN 0.256 nan 8.230 nan 0.000 0.454 124 A N -0.238 122.512 122.820 -0.117 0.000 1.930 124 A HA 0.128 4.448 4.320 -0.000 0.000 0.215 124 A C 2.276 179.810 177.584 -0.082 0.000 1.176 124 A CA 0.938 52.904 52.037 -0.118 0.000 0.632 124 A CB -1.327 17.598 19.000 -0.125 0.000 0.819 124 A HN 0.467 nan 8.150 nan 0.000 0.445 125 G N -0.402 108.357 108.800 -0.069 0.000 2.442 125 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 125 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 125 G C 1.456 176.328 174.900 -0.046 0.000 1.141 125 G CA 1.218 46.288 45.100 -0.050 0.000 0.763 125 G HN 0.296 nan 8.290 nan 0.000 0.554 126 V N 0.621 120.500 119.914 -0.058 0.000 2.594 126 V HA -0.060 4.060 4.120 -0.000 0.000 0.253 126 V C 2.523 178.592 176.094 -0.041 0.000 1.069 126 V CA 1.202 63.468 62.300 -0.056 0.000 1.082 126 V CB -0.135 31.643 31.823 -0.074 0.000 0.680 126 V HN 0.402 nan 8.190 nan 0.000 0.469 127 I N -1.747 118.799 120.570 -0.040 0.000 2.947 127 I HA -0.019 4.151 4.170 -0.000 0.000 0.263 127 I C 2.429 178.569 176.117 0.038 0.000 1.130 127 I CA 0.409 61.694 61.300 -0.025 0.000 1.448 127 I CB -0.392 37.564 38.000 -0.073 0.000 1.222 127 I HN 0.155 nan 8.210 nan 0.000 0.453 128 K N 1.523 121.934 120.400 0.019 0.000 2.001 128 K HA -0.245 4.075 4.320 -0.000 0.000 0.223 128 K C 2.115 178.770 176.600 0.091 0.000 1.055 128 K CA 1.947 58.279 56.287 0.075 0.000 0.965 128 K CB -0.268 32.246 32.500 0.022 0.000 0.730 128 K HN 0.215 nan 8.250 nan 0.000 0.449 129 R N 0.378 120.898 120.500 0.033 0.000 2.226 129 R HA -0.151 4.189 4.340 -0.000 0.000 0.246 129 R C 2.318 178.642 176.300 0.039 0.000 1.161 129 R CA 1.094 57.206 56.100 0.020 0.000 0.997 129 R CB -0.180 30.111 30.300 -0.015 0.000 0.870 129 R HN 0.280 nan 8.270 nan 0.000 0.465 130 L N -1.501 119.770 121.223 0.079 0.000 2.269 130 L HA -0.021 4.319 4.340 -0.000 0.000 0.200 130 L C 2.236 179.211 176.870 0.175 0.000 1.069 130 L CA 0.199 55.108 54.840 0.115 0.000 0.804 130 L CB -0.459 41.672 42.059 0.120 0.000 0.987 130 L HN 0.358 nan 8.230 nan 0.000 0.468 131 W N 2.316 123.600 121.300 -0.028 0.000 2.264 131 W HA -0.310 4.350 4.660 0.000 0.000 0.293 131 W C 1.032 177.526 176.519 -0.041 0.000 1.225 131 W CA 1.561 58.873 57.345 -0.055 0.000 1.220 131 W CB 0.172 29.583 29.460 -0.082 0.000 1.134 131 W HN 0.173 nan 8.180 nan 0.000 0.544 132 K N -0.251 120.109 120.400 -0.065 0.000 2.414 132 K HA 0.060 4.380 4.320 -0.000 0.000 0.204 132 K C -0.462 176.080 176.600 -0.097 0.000 1.026 132 K CA -0.327 55.856 56.287 -0.174 0.000 1.108 132 K CB 0.173 32.615 32.500 -0.096 0.000 0.855 132 K HN -0.124 nan 8.250 nan 0.000 0.517 133 D N 1.653 122.036 120.400 -0.028 0.000 2.390 133 D HA -0.029 4.611 4.640 -0.000 0.000 0.249 133 D C 1.204 177.494 176.300 -0.017 0.000 1.144 133 D CA 0.141 54.154 54.000 0.023 0.000 0.880 133 D CB 1.143 42.029 40.800 0.145 0.000 1.182 133 D HN 0.122 nan 8.370 nan 0.000 0.451 134 S N 1.902 117.593 115.700 -0.014 0.000 2.428 134 S HA -0.240 4.230 4.470 -0.000 0.000 0.240 134 S C 1.887 176.483 174.600 -0.008 0.000 1.036 134 S CA 1.186 59.373 58.200 -0.022 0.000 1.009 134 S CB -0.568 62.628 63.200 -0.006 0.000 0.803 134 S HN 0.575 nan 8.310 nan 0.000 0.486 135 G N 0.904 109.719 108.800 0.026 0.000 2.417 135 G HA2 0.029 3.989 3.960 -0.000 0.000 0.212 135 G HA3 0.029 3.989 3.960 -0.000 0.000 0.212 135 G C 1.367 176.262 174.900 -0.008 0.000 1.187 135 G CA 0.554 45.661 45.100 0.012 0.000 0.804 135 G HN 0.467 nan 8.290 nan 0.000 0.534 136 V N 1.032 120.957 119.914 0.018 0.000 2.688 136 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 136 V C 2.775 178.901 176.094 0.054 0.000 1.084 136 V CA 1.562 63.882 62.300 0.034 0.000 1.103 136 V CB -0.238 31.639 31.823 0.090 0.000 0.688 136 V HN 0.351 nan 8.190 nan 0.000 0.480 137 Q N -0.537 119.259 119.800 -0.008 0.000 2.389 137 Q HA 0.105 4.445 4.340 -0.000 0.000 0.204 137 Q C 2.325 178.393 176.000 0.113 0.000 0.944 137 Q CA 1.148 56.962 55.803 0.020 0.000 0.908 137 Q CB -0.131 28.542 28.738 -0.109 0.000 1.002 137 Q HN 0.654 nan 8.270 nan 0.000 0.493 138 A N 0.119 122.973 122.820 0.056 0.000 2.168 138 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 138 A C 2.055 179.687 177.584 0.079 0.000 1.152 138 A CA 0.936 53.003 52.037 0.050 0.000 0.716 138 A CB -0.477 18.534 19.000 0.018 0.000 0.794 138 A HN 0.456 nan 8.150 nan 0.000 0.465 139 C N -1.801 117.578 119.300 0.131 0.000 2.974 139 C HA 0.463 4.923 4.460 -0.000 0.000 0.282 139 C C 1.605 176.793 174.990 0.330 0.000 1.292 139 C CA 0.287 59.403 59.018 0.163 0.000 1.710 139 C CB -1.651 26.130 27.740 0.069 0.000 2.036 139 C HN 0.629 nan 8.230 nan 0.000 0.629 140 F N 1.425 121.467 119.950 0.153 0.000 2.602 140 F HA 0.389 4.916 4.527 -0.000 0.000 0.284 140 F C 1.652 177.513 175.800 0.103 0.000 1.111 140 F CA 0.631 58.747 58.000 0.193 0.000 1.405 140 F CB -0.623 38.483 39.000 0.177 0.000 1.121 140 F HN 0.045 nan 8.300 nan 0.000 0.603 141 N N 1.299 119.871 118.700 -0.213 0.000 2.571 141 N HA -0.039 4.701 4.740 -0.000 0.000 0.189 141 N C 0.392 175.787 175.510 -0.191 0.000 1.154 141 N CA 0.422 53.285 53.050 -0.312 0.000 0.907 141 N CB -0.184 38.218 38.487 -0.142 0.000 0.977 141 N HN 0.387 nan 8.380 nan 0.000 0.449 142 R N 0.144 120.589 120.500 -0.092 0.000 2.816 142 R HA 0.207 4.547 4.340 -0.000 0.000 0.382 142 R C 0.511 176.743 176.300 -0.113 0.000 1.140 142 R CA -0.120 55.957 56.100 -0.038 0.000 1.050 142 R CB 0.394 30.737 30.300 0.072 0.000 1.396 142 R HN 0.045 nan 8.270 nan 0.000 0.583 143 S N 0.623 116.114 115.700 -0.347 0.000 2.607 143 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 143 S C 1.377 175.559 174.600 -0.697 0.000 0.969 143 S CA 0.325 58.051 58.200 -0.790 0.000 0.927 143 S CB -0.064 62.840 63.200 -0.493 0.000 0.772 143 S HN 0.484 nan 8.310 nan 0.000 0.533 144 R N 0.798 121.089 120.500 -0.349 0.000 2.472 144 R HA 0.346 4.686 4.340 -0.000 0.000 0.279 144 R C 0.537 176.766 176.300 -0.118 0.000 0.953 144 R CA -0.093 55.874 56.100 -0.223 0.000 1.088 144 R CB -0.216 29.980 30.300 -0.173 0.000 1.197 144 R HN 0.255 nan 8.270 nan 0.000 0.536 145 E N 0.730 120.892 120.200 -0.063 0.000 2.463 145 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 145 E C -0.896 175.819 176.600 0.192 0.000 1.041 145 E CA -0.053 56.392 56.400 0.074 0.000 0.879 145 E CB 0.217 29.992 29.700 0.126 0.000 0.997 145 E HN 0.424 nan 8.360 nan 0.000 0.478 146 Y N -2.650 117.652 120.300 0.003 0.000 2.788 146 Y HA 0.337 4.887 4.550 -0.000 0.000 0.335 146 Y C -1.451 174.462 175.900 0.020 0.000 1.287 146 Y CA -1.607 56.504 58.100 0.017 0.000 1.068 146 Y CB 0.568 39.045 38.460 0.029 0.000 1.340 146 Y HN -0.339 nan 8.280 nan 0.000 0.449 147 Q N 2.269 122.165 119.800 0.160 0.000 2.390 147 Q HA 0.509 4.849 4.340 -0.000 0.000 0.249 147 Q C -1.579 174.491 176.000 0.117 0.000 0.996 147 Q CA -0.390 55.459 55.803 0.077 0.000 0.899 147 Q CB 1.885 30.672 28.738 0.081 0.000 1.216 147 Q HN 0.730 nan 8.270 nan 0.000 0.465 148 L N 2.929 124.170 121.223 0.030 0.000 2.381 148 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 148 L C -0.745 176.161 176.870 0.059 0.000 0.997 148 L CA -0.493 54.400 54.840 0.088 0.000 0.818 148 L CB 1.836 43.945 42.059 0.084 0.000 1.310 148 L HN 0.372 nan 8.230 nan 0.000 0.416 149 N N 1.768 120.519 118.700 0.084 0.000 2.317 149 N HA 0.188 4.928 4.740 -0.000 0.000 0.245 149 N C 0.019 175.565 175.510 0.059 0.000 1.294 149 N CA -0.387 52.702 53.050 0.065 0.000 0.924 149 N CB 0.485 39.018 38.487 0.077 0.000 1.186 149 N HN 0.574 nan 8.380 nan 0.000 0.495 150 D N -0.761 119.659 120.400 0.033 0.000 2.323 150 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 150 D C 0.833 177.137 176.300 0.007 0.000 0.973 150 D CA 0.766 54.776 54.000 0.018 0.000 0.890 150 D CB 0.156 40.952 40.800 -0.007 0.000 1.011 150 D HN 0.369 nan 8.370 nan 0.000 0.499 151 S N 1.091 116.770 115.700 -0.034 0.000 2.522 151 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 151 S C 2.087 176.659 174.600 -0.047 0.000 0.986 151 S CA 0.486 58.617 58.200 -0.114 0.000 0.929 151 S CB 0.172 63.194 63.200 -0.295 0.000 0.769 151 S HN 0.275 nan 8.310 nan 0.000 0.529 152 A N 1.937 124.778 122.820 0.035 0.000 2.001 152 A HA -0.267 4.053 4.320 -0.000 0.000 0.224 152 A C 2.277 179.791 177.584 -0.116 0.000 1.203 152 A CA 2.077 54.125 52.037 0.019 0.000 0.667 152 A CB -1.091 17.964 19.000 0.091 0.000 0.823 152 A HN 0.626 nan 8.150 nan 0.000 0.473 153 A N -2.644 120.165 122.820 -0.018 0.000 2.123 153 A HA 0.143 4.463 4.320 -0.000 0.000 0.214 153 A C 1.940 179.518 177.584 -0.009 0.000 1.152 153 A CA 1.204 53.222 52.037 -0.032 0.000 0.728 153 A CB -0.532 18.602 19.000 0.223 0.000 0.814 153 A HN 0.837 nan 8.150 nan 0.000 0.464 154 Y N -1.473 118.731 120.300 -0.159 0.000 2.373 154 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 154 Y C 1.595 177.400 175.900 -0.158 0.000 1.129 154 Y CA 1.445 59.434 58.100 -0.185 0.000 1.226 154 Y CB -0.060 38.217 38.460 -0.305 0.000 1.000 154 Y HN 0.321 nan 8.280 nan 0.000 0.549 155 Y N -0.785 119.426 120.300 -0.148 0.000 2.509 155 Y HA 0.145 4.695 4.550 -0.000 0.000 0.270 155 Y C 1.852 177.559 175.900 -0.321 0.000 1.103 155 Y CA 0.221 58.183 58.100 -0.230 0.000 1.278 155 Y CB -0.025 38.395 38.460 -0.067 0.000 1.087 155 Y HN 0.125 nan 8.280 nan 0.000 0.542 156 L N -0.533 120.499 121.223 -0.318 0.000 2.477 156 L HA -0.007 4.333 4.340 -0.000 0.000 0.220 156 L C 1.179 177.759 176.870 -0.484 0.000 1.106 156 L CA 0.553 54.994 54.840 -0.664 0.000 0.851 156 L CB 0.034 41.153 42.059 -1.565 0.000 0.994 156 L HN 0.082 nan 8.230 nan 0.000 0.462 157 N N -0.681 117.888 118.700 -0.219 0.000 2.236 157 N HA -0.008 4.732 4.740 -0.000 0.000 0.196 157 N C -0.377 175.099 175.510 -0.056 0.000 1.114 157 N CA 0.475 53.549 53.050 0.040 0.000 0.859 157 N CB 0.433 38.973 38.487 0.089 0.000 0.982 157 N HN 0.066 nan 8.380 nan 0.000 0.493 158 D N -0.230 120.079 120.400 -0.152 0.000 2.945 158 D HA 0.161 4.801 4.640 -0.000 0.000 0.369 158 D C 0.469 176.675 176.300 -0.157 0.000 1.294 158 D CA -0.120 53.781 54.000 -0.165 0.000 0.778 158 D CB 0.446 41.084 40.800 -0.271 0.000 1.188 158 D HN -0.072 nan 8.370 nan 0.000 0.479 159 L N 0.124 121.270 121.223 -0.128 0.000 2.286 159 L HA 0.198 4.538 4.340 -0.000 0.000 0.203 159 L C 1.450 178.241 176.870 -0.132 0.000 1.068 159 L CA 1.225 55.981 54.840 -0.141 0.000 0.811 159 L CB 0.053 42.038 42.059 -0.124 0.000 0.989 159 L HN 0.011 nan 8.230 nan 0.000 0.467 160 D N 0.012 120.356 120.400 -0.093 0.000 2.203 160 D HA -0.271 4.369 4.640 -0.000 0.000 0.199 160 D C 2.120 178.358 176.300 -0.103 0.000 0.997 160 D CA 1.291 55.243 54.000 -0.080 0.000 0.863 160 D CB -0.016 40.753 40.800 -0.052 0.000 0.928 160 D HN 0.365 nan 8.370 nan 0.000 0.458 161 R N 0.933 121.355 120.500 -0.130 0.000 2.200 161 R HA 0.005 4.345 4.340 -0.000 0.000 0.208 161 R C 2.017 178.156 176.300 -0.269 0.000 1.033 161 R CA 0.623 56.638 56.100 -0.142 0.000 1.000 161 R CB 0.062 30.295 30.300 -0.111 0.000 0.906 161 R HN 0.309 nan 8.270 nan 0.000 0.462 162 I N -3.374 116.961 120.570 -0.391 0.000 4.240 162 I HA 0.400 4.570 4.170 -0.000 0.000 0.331 162 I C 1.126 176.979 176.117 -0.439 0.000 1.381 162 I CA 0.170 60.954 61.300 -0.861 0.000 1.136 162 I CB 0.695 38.089 38.000 -1.010 0.000 1.137 162 I HN 0.036 nan 8.210 nan 0.000 0.411 163 A N 1.263 123.960 122.820 -0.204 0.000 1.878 163 A HA 0.063 4.383 4.320 -0.000 0.000 0.213 163 A C 1.229 178.797 177.584 -0.028 0.000 1.192 163 A CA 0.430 52.406 52.037 -0.100 0.000 0.619 163 A CB -0.541 18.383 19.000 -0.127 0.000 0.837 163 A HN 0.635 nan 8.150 nan 0.000 0.446 164 Q N 1.214 120.990 119.800 -0.041 0.000 2.859 164 Q HA 0.004 4.344 4.340 -0.000 0.000 0.364 164 Q C -2.220 173.819 176.000 0.066 0.000 1.067 164 Q CA -0.434 55.371 55.803 0.004 0.000 1.162 164 Q CB -0.210 28.527 28.738 -0.003 0.000 1.023 164 Q HN 0.449 nan 8.270 nan 0.000 0.415 165 P HA 0.042 nan 4.420 nan 0.000 0.279 165 P C -0.346 177.013 177.300 0.099 0.000 1.252 165 P CA -0.304 62.856 63.100 0.100 0.000 0.811 165 P CB 0.802 32.538 31.700 0.060 0.000 1.035 166 N N -0.438 118.328 118.700 0.109 0.000 2.858 166 N HA -0.181 4.559 4.740 -0.000 0.000 0.247 166 N C -1.130 174.457 175.510 0.127 0.000 1.092 166 N CA 0.550 53.649 53.050 0.082 0.000 0.675 166 N CB -1.823 36.697 38.487 0.055 0.000 0.959 166 N HN 0.570 nan 8.380 nan 0.000 0.558 167 Y N 0.838 121.144 120.300 0.010 0.000 2.429 167 Y HA 0.776 5.326 4.550 0.000 0.000 0.342 167 Y C -0.717 175.170 175.900 -0.022 0.000 1.004 167 Y CA -1.217 56.884 58.100 0.002 0.000 1.075 167 Y CB 1.100 39.573 38.460 0.021 0.000 1.214 167 Y HN 0.139 nan 8.280 nan 0.000 0.455 168 I N 7.505 127.913 120.570 -0.270 0.000 2.499 168 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 168 I C -2.599 173.231 176.117 -0.479 0.000 1.048 168 I CA -2.194 58.815 61.300 -0.485 0.000 1.062 168 I CB 2.273 40.164 38.000 -0.182 0.000 1.238 168 I HN 0.466 nan 8.210 nan 0.000 0.426 169 P HA 0.068 nan 4.420 nan 0.000 0.269 169 P C 0.052 177.306 177.300 -0.077 0.000 1.209 169 P CA 0.093 63.060 63.100 -0.222 0.000 0.776 169 P CB 0.533 32.097 31.700 -0.226 0.000 0.876 170 T N -0.728 113.836 114.554 0.017 0.000 2.833 170 T HA 0.152 4.502 4.350 -0.000 0.000 0.292 170 T C 1.173 175.843 174.700 -0.049 0.000 1.031 170 T CA -0.375 61.728 62.100 0.006 0.000 0.937 170 T CB 0.424 69.324 68.868 0.054 0.000 1.256 170 T HN 0.318 nan 8.240 nan 0.000 0.551 171 Q N -0.478 119.297 119.800 -0.043 0.000 2.187 171 Q HA -0.085 4.255 4.340 -0.000 0.000 0.199 171 Q C 2.247 178.175 176.000 -0.119 0.000 0.957 171 Q CA 1.072 56.818 55.803 -0.095 0.000 0.857 171 Q CB -0.185 28.534 28.738 -0.032 0.000 0.929 171 Q HN 0.781 nan 8.270 nan 0.000 0.453 172 Q N 1.323 121.090 119.800 -0.055 0.000 2.187 172 Q HA -0.132 4.208 4.340 -0.000 0.000 0.199 172 Q C 1.061 177.026 176.000 -0.058 0.000 0.957 172 Q CA 1.305 57.060 55.803 -0.080 0.000 0.857 172 Q CB 0.103 28.820 28.738 -0.035 0.000 0.929 172 Q HN 0.159 nan 8.270 nan 0.000 0.453 173 D N -0.917 119.521 120.400 0.063 0.000 2.221 173 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 173 D C 1.476 177.811 176.300 0.058 0.000 0.982 173 D CA 0.989 55.119 54.000 0.216 0.000 0.857 173 D CB 0.215 41.142 40.800 0.212 0.000 0.934 173 D HN 0.182 nan 8.370 nan 0.000 0.475 174 V N -0.036 119.770 119.914 -0.181 0.000 2.599 174 V HA -0.037 4.083 4.120 -0.000 0.000 0.245 174 V C 2.321 178.172 176.094 -0.405 0.000 1.046 174 V CA 0.567 62.590 62.300 -0.462 0.000 1.065 174 V CB -0.058 31.277 31.823 -0.813 0.000 0.703 174 V HN 0.172 nan 8.190 nan 0.000 0.464 175 L N -0.345 120.698 121.223 -0.301 0.000 2.201 175 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 175 L C 2.047 178.805 176.870 -0.187 0.000 1.105 175 L CA 1.122 55.823 54.840 -0.231 0.000 0.775 175 L CB -0.328 41.612 42.059 -0.198 0.000 0.913 175 L HN 0.169 nan 8.230 nan 0.000 0.440 176 R N 0.402 120.788 120.500 -0.192 0.000 2.547 176 R HA 0.099 4.439 4.340 -0.000 0.000 0.258 176 R C 0.152 176.431 176.300 -0.035 0.000 1.115 176 R CA 0.113 56.082 56.100 -0.218 0.000 1.152 176 R CB -0.595 29.419 30.300 -0.477 0.000 1.221 176 R HN 0.333 nan 8.270 nan 0.000 0.539 177 T N -1.636 112.933 114.554 0.024 0.000 2.948 177 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 177 T C -0.249 174.501 174.700 0.083 0.000 1.019 177 T CA -0.979 61.199 62.100 0.129 0.000 1.013 177 T CB 2.370 71.309 68.868 0.119 0.000 1.117 177 T HN -0.014 nan 8.240 nan 0.000 0.533 178 R N 0.217 120.780 120.500 0.106 0.000 2.534 178 R HA 0.690 5.030 4.340 -0.000 0.000 0.301 178 R C -2.040 174.304 176.300 0.074 0.000 0.961 178 R CA -0.762 55.385 56.100 0.077 0.000 0.871 178 R CB 1.173 31.517 30.300 0.073 0.000 1.170 178 R HN 0.651 nan 8.270 nan 0.000 0.446 179 V N 4.170 124.122 119.914 0.063 0.000 2.697 179 V HA 0.346 4.466 4.120 -0.000 0.000 0.300 179 V C -0.477 175.648 176.094 0.051 0.000 1.115 179 V CA -1.071 61.262 62.300 0.056 0.000 0.912 179 V CB 1.866 33.724 31.823 0.057 0.000 1.024 179 V HN 0.720 nan 8.190 nan 0.000 0.431 180 K N 2.092 122.521 120.400 0.049 0.000 2.401 180 K HA 0.356 4.676 4.320 -0.000 0.000 0.278 180 K C -0.028 176.604 176.600 0.053 0.000 1.018 180 K CA 0.080 56.398 56.287 0.052 0.000 0.981 180 K CB 0.596 33.127 32.500 0.052 0.000 0.933 180 K HN 0.820 nan 8.250 nan 0.000 0.477 181 T N 2.667 117.256 114.554 0.059 0.000 2.799 181 T HA 0.262 4.612 4.350 -0.000 0.000 0.286 181 T C 0.089 174.833 174.700 0.073 0.000 0.973 181 T CA -0.735 61.400 62.100 0.060 0.000 1.035 181 T CB 1.341 70.243 68.868 0.057 0.000 0.932 181 T HN 0.741 nan 8.240 nan 0.000 0.469 182 T N -0.297 114.299 114.554 0.070 0.000 2.804 182 T HA 0.762 5.112 4.350 -0.000 0.000 0.290 182 T C 0.677 175.427 174.700 0.084 0.000 1.099 182 T CA -0.186 61.965 62.100 0.085 0.000 1.011 182 T CB 1.133 70.045 68.868 0.072 0.000 1.291 182 T HN 0.985 nan 8.240 nan 0.000 0.523 183 G N 0.172 109.030 108.800 0.097 0.000 2.749 183 G HA2 -0.056 3.904 3.960 -0.000 0.000 1.011 183 G HA3 -0.056 3.904 3.960 -0.000 0.000 1.011 183 G C -0.278 174.676 174.900 0.090 0.000 1.349 183 G CA 0.253 45.413 45.100 0.100 0.000 0.953 183 G HN 1.009 nan 8.290 nan 0.000 0.527 184 I N -0.636 119.990 120.570 0.093 0.000 2.493 184 I HA 0.458 4.628 4.170 -0.000 0.000 0.298 184 I C 0.022 176.196 176.117 0.095 0.000 0.998 184 I CA -0.940 60.420 61.300 0.099 0.000 1.137 184 I CB 1.936 40.015 38.000 0.131 0.000 1.310 184 I HN 0.254 nan 8.210 nan 0.000 0.445 185 V N 4.422 124.382 119.914 0.075 0.000 2.540 185 V HA 0.396 4.516 4.120 -0.000 0.000 0.302 185 V C -0.238 175.841 176.094 -0.025 0.000 1.035 185 V CA -0.701 61.618 62.300 0.030 0.000 0.873 185 V CB 1.870 33.705 31.823 0.020 0.000 0.992 185 V HN 0.745 nan 8.190 nan 0.000 0.428 186 E N 1.943 122.089 120.200 -0.090 0.000 2.212 186 E HA 0.763 5.113 4.350 -0.000 0.000 0.270 186 E C -1.145 175.374 176.600 -0.135 0.000 0.956 186 E CA -0.384 55.854 56.400 -0.269 0.000 0.825 186 E CB 1.924 31.460 29.700 -0.273 0.000 1.167 186 E HN 0.787 nan 8.360 nan 0.000 0.400 187 T N 2.331 116.847 114.554 -0.063 0.000 3.041 187 T HA 0.291 4.641 4.350 -0.000 0.000 0.321 187 T C -1.345 173.545 174.700 0.318 0.000 1.184 187 T CA -0.697 61.448 62.100 0.075 0.000 1.050 187 T CB 0.862 69.763 68.868 0.056 0.000 1.159 187 T HN 0.417 nan 8.240 nan 0.000 0.469 188 H N 1.863 120.948 119.070 0.025 0.000 2.499 188 H HA 0.767 5.323 4.556 -0.000 0.000 0.340 188 H C -0.748 174.716 175.328 0.226 0.000 1.148 188 H CA -1.008 55.063 56.048 0.038 0.000 1.215 188 H CB 1.740 31.572 29.762 0.117 0.000 1.529 188 H HN 0.649 nan 8.280 nan 0.000 0.510 189 F N -1.386 118.639 119.950 0.126 0.000 2.744 189 F HA 0.414 4.941 4.527 0.000 0.000 0.311 189 F C -1.754 174.179 175.800 0.223 0.000 1.144 189 F CA -0.874 57.207 58.000 0.135 0.000 0.938 189 F CB 1.274 40.278 39.000 0.006 0.000 1.292 189 F HN 0.279 nan 8.300 nan 0.000 0.444 190 T N 2.834 117.616 114.554 0.381 0.000 2.824 190 T HA 0.681 5.031 4.350 -0.000 0.000 0.282 190 T C -2.009 172.926 174.700 0.392 0.000 0.993 190 T CA -0.358 61.938 62.100 0.327 0.000 0.967 190 T CB 1.481 70.498 68.868 0.248 0.000 0.960 190 T HN 0.669 nan 8.240 nan 0.000 0.441 191 F N 2.640 122.707 119.950 0.195 0.000 2.588 191 F HA 0.449 4.976 4.527 -0.000 0.000 0.318 191 F C 0.449 176.341 175.800 0.152 0.000 1.155 191 F CA -1.469 56.597 58.000 0.110 0.000 0.967 191 F CB 1.323 40.297 39.000 -0.044 0.000 1.236 191 F HN 0.658 nan 8.300 nan 0.000 0.455 192 K N 3.929 124.142 120.400 -0.313 0.000 3.048 192 K HA -0.266 4.054 4.320 -0.000 0.000 0.274 192 K C -0.178 176.348 176.600 -0.123 0.000 1.098 192 K CA 1.409 57.483 56.287 -0.355 0.000 0.807 192 K CB -0.754 31.388 32.500 -0.596 0.000 1.217 192 K HN 0.924 nan 8.250 nan 0.000 0.477 193 D N -1.334 119.059 120.400 -0.013 0.000 3.124 193 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 193 D C -0.469 175.833 176.300 0.002 0.000 1.092 193 D CA 1.299 55.301 54.000 0.003 0.000 0.939 193 D CB -0.855 39.926 40.800 -0.032 0.000 1.088 193 D HN 0.295 nan 8.370 nan 0.000 0.432 194 L N 0.364 121.609 121.223 0.036 0.000 2.334 194 L HA 0.427 4.767 4.340 -0.000 0.000 0.272 194 L C 0.769 177.664 176.870 0.043 0.000 1.020 194 L CA -0.790 54.032 54.840 -0.032 0.000 0.812 194 L CB 1.971 43.914 42.059 -0.194 0.000 1.264 194 L HN 0.028 nan 8.230 nan 0.000 0.439 195 H N 1.917 120.877 119.070 -0.185 0.000 2.690 195 H HA 0.342 4.898 4.556 -0.000 0.000 0.289 195 H C -1.396 173.733 175.328 -0.332 0.000 1.089 195 H CA -0.622 55.322 56.048 -0.174 0.000 1.299 195 H CB 0.670 30.342 29.762 -0.149 0.000 1.405 195 H HN 0.308 nan 8.280 nan 0.000 0.463 196 F N 3.903 123.405 119.950 -0.746 0.000 2.394 196 F HA 0.310 4.837 4.527 0.000 0.000 0.340 196 F C 0.392 175.629 175.800 -0.938 0.000 1.105 196 F CA -0.435 57.082 58.000 -0.806 0.000 1.124 196 F CB 1.195 39.482 39.000 -1.187 0.000 1.145 196 F HN 0.334 nan 8.300 nan 0.000 0.505 197 K N 4.687 124.798 120.400 -0.482 0.000 2.483 197 K HA 0.438 4.758 4.320 -0.000 0.000 0.256 197 K C -0.987 175.495 176.600 -0.196 0.000 0.961 197 K CA -0.501 55.499 56.287 -0.479 0.000 0.873 197 K CB 2.100 34.359 32.500 -0.402 0.000 1.107 197 K HN 0.644 nan 8.250 nan 0.000 0.432 198 M N 3.872 123.326 119.600 -0.244 0.000 2.311 198 M HA 0.467 4.947 4.480 -0.000 0.000 0.325 198 M C -1.655 174.489 176.300 -0.259 0.000 1.061 198 M CA -0.683 54.575 55.300 -0.069 0.000 0.957 198 M CB 0.919 33.563 32.600 0.073 0.000 1.646 198 M HN 0.435 nan 8.290 nan 0.000 0.434 199 F N 2.122 122.086 119.950 0.024 0.000 2.520 199 F HA 0.445 4.972 4.527 -0.000 0.000 0.322 199 F C -0.469 175.305 175.800 -0.043 0.000 1.103 199 F CA -0.628 57.370 58.000 -0.003 0.000 0.926 199 F CB 1.660 40.651 39.000 -0.014 0.000 1.154 199 F HN 0.423 nan 8.300 nan 0.000 0.453 200 D N 2.777 123.232 120.400 0.092 0.000 2.686 200 D HA 0.515 5.155 4.640 -0.000 0.000 0.249 200 D C -1.248 175.048 176.300 -0.006 0.000 1.260 200 D CA -0.338 53.669 54.000 0.012 0.000 0.910 200 D CB 1.687 42.495 40.800 0.013 0.000 1.323 200 D HN 0.366 nan 8.370 nan 0.000 0.561 201 V N 0.938 120.800 119.914 -0.086 0.000 3.204 201 V HA 1.036 5.156 4.120 -0.000 0.000 0.316 201 V C 0.506 176.621 176.094 0.035 0.000 1.160 201 V CA -0.686 61.566 62.300 -0.081 0.000 1.044 201 V CB 1.434 33.036 31.823 -0.368 0.000 1.136 201 V HN 0.498 nan 8.190 nan 0.000 0.455 202 G N -0.616 108.294 108.800 0.182 0.000 2.389 202 G HA2 0.553 4.513 3.960 -0.000 0.000 0.328 202 G HA3 0.553 4.513 3.960 -0.000 0.000 0.328 202 G C 0.511 175.652 174.900 0.402 0.000 1.133 202 G CA -0.185 45.059 45.100 0.240 0.000 0.891 202 G HN 1.407 nan 8.290 nan 0.000 0.485 203 G N -0.193 108.774 108.800 0.277 0.000 2.762 203 G HA2 0.151 4.111 3.960 -0.000 0.000 0.209 203 G HA3 0.151 4.111 3.960 -0.000 0.000 0.209 203 G C 0.767 175.757 174.900 0.150 0.000 1.134 203 G CA -0.045 45.234 45.100 0.299 0.000 0.781 203 G HN 0.555 nan 8.290 nan 0.000 0.528 204 Q N -0.154 119.712 119.800 0.109 0.000 2.624 204 Q HA 0.249 4.589 4.340 -0.000 0.000 0.256 204 Q C 1.585 177.595 176.000 0.017 0.000 1.119 204 Q CA 0.537 56.375 55.803 0.059 0.000 0.995 204 Q CB 0.578 29.350 28.738 0.056 0.000 1.318 204 Q HN 0.196 nan 8.270 nan 0.000 0.534 205 R N -0.319 120.173 120.500 -0.013 0.000 2.173 205 R HA 0.016 4.356 4.340 -0.000 0.000 0.208 205 R C 1.734 177.986 176.300 -0.080 0.000 1.035 205 R CA 0.909 56.969 56.100 -0.067 0.000 1.004 205 R CB 0.218 30.494 30.300 -0.039 0.000 0.917 205 R HN 0.523 nan 8.270 nan 0.000 0.462 206 S N 1.145 116.826 115.700 -0.031 0.000 2.507 206 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 206 S C 1.140 175.728 174.600 -0.021 0.000 0.988 206 S CA 0.869 59.056 58.200 -0.021 0.000 0.944 206 S CB 0.023 63.227 63.200 0.006 0.000 0.762 206 S HN 0.333 nan 8.310 nan 0.000 0.526 207 E N 0.978 121.167 120.200 -0.018 0.000 2.431 207 E HA 0.144 4.494 4.350 -0.000 0.000 0.200 207 E C 1.421 177.960 176.600 -0.102 0.000 0.995 207 E CA -0.067 56.350 56.400 0.028 0.000 0.915 207 E CB -0.019 29.773 29.700 0.153 0.000 0.930 207 E HN 0.448 nan 8.360 nan 0.000 0.496 208 R N 1.272 121.551 120.500 -0.369 0.000 2.328 208 R HA 0.011 4.351 4.340 -0.000 0.000 0.207 208 R C 1.992 177.896 176.300 -0.659 0.000 1.056 208 R CA 0.514 55.987 56.100 -1.043 0.000 1.016 208 R CB -0.004 29.696 30.300 -1.001 0.000 0.872 208 R HN 0.062 nan 8.270 nan 0.000 0.471 209 K N 1.295 121.527 120.400 -0.281 0.000 2.057 209 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 209 K C 1.444 177.975 176.600 -0.115 0.000 1.050 209 K CA 1.331 57.514 56.287 -0.173 0.000 0.935 209 K CB 0.004 32.452 32.500 -0.086 0.000 0.715 209 K HN 0.264 nan 8.250 nan 0.000 0.439 210 K N -0.448 119.962 120.400 0.016 0.000 2.551 210 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 210 K C 0.613 177.329 176.600 0.194 0.000 1.033 210 K CA 0.010 56.370 56.287 0.121 0.000 1.187 210 K CB 0.025 32.635 32.500 0.184 0.000 0.900 210 K HN 0.082 nan 8.250 nan 0.000 0.499 211 W N 1.247 122.431 121.300 -0.193 0.000 2.584 211 W HA 0.115 4.775 4.660 -0.000 0.000 0.264 211 W C 1.256 177.397 176.519 -0.630 0.000 1.264 211 W CA -0.146 57.043 57.345 -0.259 0.000 1.306 211 W CB -0.333 29.038 29.460 -0.147 0.000 1.110 211 W HN 0.109 nan 8.180 nan 0.000 0.606 212 I N -1.194 118.999 120.570 -0.628 0.000 3.291 212 I HA -0.119 4.051 4.170 -0.000 0.000 0.279 212 I C 1.838 177.523 176.117 -0.720 0.000 1.294 212 I CA 1.099 61.766 61.300 -1.055 0.000 1.428 212 I CB -0.936 36.562 38.000 -0.837 0.000 1.070 212 I HN -0.047 nan 8.210 nan 0.000 0.478 213 H N 0.852 119.746 119.070 -0.293 0.000 2.551 213 H HA 0.151 4.707 4.556 -0.000 0.000 0.266 213 H C 1.295 176.514 175.328 -0.182 0.000 0.977 213 H CA 0.499 56.433 56.048 -0.189 0.000 1.163 213 H CB 0.076 29.777 29.762 -0.102 0.000 1.381 213 H HN 0.505 nan 8.280 nan 0.000 0.581 214 C N -0.286 118.953 119.300 -0.102 0.000 2.563 214 C HA 0.320 4.780 4.460 -0.000 0.000 0.307 214 C C 1.228 176.247 174.990 0.048 0.000 1.371 214 C CA -0.751 58.195 59.018 -0.120 0.000 1.772 214 C CB -1.956 25.665 27.740 -0.198 0.000 2.283 214 C HN 0.105 nan 8.230 nan 0.000 0.570 215 F N 1.635 121.374 119.950 -0.352 0.000 2.727 215 F HA 0.301 4.828 4.527 -0.000 0.000 0.302 215 F C 1.139 176.657 175.800 -0.469 0.000 1.097 215 F CA -0.378 57.330 58.000 -0.487 0.000 1.330 215 F CB -0.143 38.256 39.000 -1.001 0.000 1.084 215 F HN 0.377 nan 8.300 nan 0.000 0.578 216 E N -0.651 119.477 120.200 -0.119 0.000 2.197 216 E HA 0.472 4.822 4.350 -0.000 0.000 0.281 216 E C 0.681 177.310 176.600 0.047 0.000 0.995 216 E CA 0.066 56.476 56.400 0.016 0.000 0.808 216 E CB 1.057 30.798 29.700 0.069 0.000 1.093 216 E HN 0.232 nan 8.360 nan 0.000 0.394 217 G N 1.928 110.792 108.800 0.107 0.000 2.164 217 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.212 217 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.212 217 G C -0.193 174.741 174.900 0.057 0.000 1.031 217 G CA -0.178 44.967 45.100 0.074 0.000 0.730 217 G HN 0.363 nan 8.290 nan 0.000 0.501 218 V N 0.090 120.059 119.914 0.092 0.000 2.472 218 V HA 0.654 4.774 4.120 -0.000 0.000 0.290 218 V C 1.240 177.368 176.094 0.055 0.000 1.037 218 V CA 0.442 62.785 62.300 0.070 0.000 0.908 218 V CB 1.530 33.429 31.823 0.127 0.000 0.985 218 V HN 0.286 nan 8.190 nan 0.000 0.454 219 T N 2.359 116.919 114.554 0.009 0.000 3.046 219 T HA 0.454 4.804 4.350 -0.000 0.000 0.242 219 T C 0.423 175.112 174.700 -0.018 0.000 1.018 219 T CA 0.958 63.051 62.100 -0.013 0.000 1.131 219 T CB 0.520 69.354 68.868 -0.057 0.000 0.904 219 T HN 0.882 nan 8.240 nan 0.000 0.459 220 A N 0.498 123.302 122.820 -0.026 0.000 2.594 220 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 220 A C -1.737 175.808 177.584 -0.064 0.000 1.071 220 A CA -0.698 51.317 52.037 -0.037 0.000 0.685 220 A CB 1.197 20.186 19.000 -0.018 0.000 1.285 220 A HN 0.280 nan 8.150 nan 0.000 0.405 221 I N 1.254 121.768 120.570 -0.093 0.000 2.608 221 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 221 I C -1.085 174.987 176.117 -0.075 0.000 1.049 221 I CA -0.525 60.706 61.300 -0.115 0.000 1.063 221 I CB 2.166 40.050 38.000 -0.193 0.000 1.248 221 I HN 0.519 nan 8.210 nan 0.000 0.424 222 I N 5.247 125.758 120.570 -0.098 0.000 2.382 222 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 222 I C -0.819 175.237 176.117 -0.101 0.000 1.007 222 I CA -0.425 60.762 61.300 -0.188 0.000 1.142 222 I CB 1.376 39.169 38.000 -0.345 0.000 1.289 222 I HN 0.363 nan 8.210 nan 0.000 0.453 223 F N 6.389 126.267 119.950 -0.119 0.000 2.424 223 F HA 0.331 4.858 4.527 -0.000 0.000 0.356 223 F C 0.202 175.970 175.800 -0.054 0.000 1.110 223 F CA -0.112 57.876 58.000 -0.020 0.000 1.161 223 F CB 0.473 39.557 39.000 0.140 0.000 1.115 223 F HN 0.388 nan 8.300 nan 0.000 0.507 224 C N 5.404 124.587 119.300 -0.194 0.000 2.341 224 C HA 0.770 5.230 4.460 -0.000 0.000 0.338 224 C C -0.268 174.688 174.990 -0.055 0.000 1.257 224 C CA -1.047 57.944 59.018 -0.046 0.000 1.883 224 C CB 0.750 28.483 27.740 -0.013 0.000 2.334 224 C HN 0.546 nan 8.230 nan 0.000 0.524 225 V N 2.382 122.276 119.914 -0.033 0.000 2.638 225 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 225 V C 0.193 176.258 176.094 -0.049 0.000 1.052 225 V CA -0.374 61.894 62.300 -0.054 0.000 0.885 225 V CB 1.868 33.551 31.823 -0.234 0.000 0.999 225 V HN 1.064 nan 8.190 nan 0.000 0.424 226 A N 4.570 127.386 122.820 -0.006 0.000 2.302 226 A HA 0.575 4.895 4.320 -0.000 0.000 0.295 226 A C 0.862 178.445 177.584 -0.003 0.000 1.235 226 A CA -0.242 51.796 52.037 0.000 0.000 0.876 226 A CB 0.194 19.205 19.000 0.019 0.000 1.133 226 A HN 0.926 nan 8.150 nan 0.000 0.533 227 L N 2.397 123.598 121.223 -0.037 0.000 2.093 227 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 227 L C 2.184 179.116 176.870 0.104 0.000 1.085 227 L CA 1.567 56.347 54.840 -0.099 0.000 0.755 227 L CB -0.163 41.662 42.059 -0.390 0.000 0.904 227 L HN 0.823 nan 8.230 nan 0.000 0.435 228 S N -1.471 114.317 115.700 0.146 0.000 2.803 228 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 228 S C 0.741 175.329 174.600 -0.020 0.000 0.962 228 S CA 0.290 58.574 58.200 0.141 0.000 0.968 228 S CB -0.301 62.953 63.200 0.091 0.000 0.786 228 S HN 0.330 nan 8.310 nan 0.000 0.527 229 D N 0.959 121.375 120.400 0.028 0.000 2.366 229 D HA 0.071 4.711 4.640 -0.000 0.000 0.205 229 D C 1.444 177.728 176.300 -0.027 0.000 1.022 229 D CA 0.060 54.051 54.000 -0.015 0.000 0.868 229 D CB -0.340 40.479 40.800 0.032 0.000 0.953 229 D HN 0.638 nan 8.370 nan 0.000 0.514 230 Y N 1.564 121.870 120.300 0.009 0.000 2.264 230 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 230 Y C 0.705 176.550 175.900 -0.091 0.000 1.204 230 Y CA 1.542 59.613 58.100 -0.048 0.000 1.228 230 Y CB -0.830 37.645 38.460 0.024 0.000 0.971 230 Y HN -0.055 nan 8.280 nan 0.000 0.538 231 D N -0.011 120.234 120.400 -0.257 0.000 2.670 231 D HA 0.202 4.842 4.640 -0.000 0.000 0.255 231 D C -0.309 175.905 176.300 -0.144 0.000 1.286 231 D CA -0.161 53.740 54.000 -0.166 0.000 0.830 231 D CB -0.736 39.953 40.800 -0.185 0.000 1.065 231 D HN 0.453 nan 8.370 nan 0.000 0.486 232 L N -0.010 121.137 121.223 -0.126 0.000 2.313 232 L HA 0.678 5.018 4.340 -0.000 0.000 0.268 232 L C 0.332 177.163 176.870 -0.066 0.000 1.010 232 L CA -1.542 53.242 54.840 -0.094 0.000 0.814 232 L CB 2.054 44.060 42.059 -0.088 0.000 1.304 232 L HN -0.072 nan 8.230 nan 0.000 0.441 233 V N -0.969 118.921 119.914 -0.040 0.000 3.103 233 V HA 0.548 4.668 4.120 -0.000 0.000 0.318 233 V C -0.357 175.737 176.094 0.001 0.000 1.114 233 V CA -0.984 61.306 62.300 -0.018 0.000 1.020 233 V CB 2.061 33.881 31.823 -0.005 0.000 1.085 233 V HN 0.530 nan 8.190 nan 0.000 0.446 234 L N 1.907 123.140 121.223 0.017 0.000 2.350 234 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 234 L C 1.451 178.338 176.870 0.028 0.000 1.099 234 L CA 0.002 54.858 54.840 0.026 0.000 0.808 234 L CB 1.677 43.758 42.059 0.037 0.000 1.149 234 L HN 0.981 nan 8.230 nan 0.000 0.442 235 A N 2.147 124.985 122.820 0.030 0.000 2.208 235 A HA -0.003 4.317 4.320 -0.000 0.000 0.209 235 A C 1.428 179.032 177.584 0.033 0.000 1.161 235 A CA 0.495 52.552 52.037 0.033 0.000 0.782 235 A CB -0.192 18.830 19.000 0.036 0.000 0.816 235 A HN 0.858 nan 8.150 nan 0.000 0.477 236 E N -0.118 120.101 120.200 0.032 0.000 2.479 236 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 236 E C -0.406 176.210 176.600 0.026 0.000 1.049 236 E CA 0.399 56.816 56.400 0.028 0.000 0.870 236 E CB 0.501 30.217 29.700 0.026 0.000 0.944 236 E HN 0.376 nan 8.360 nan 0.000 0.492 237 D N 0.290 120.707 120.400 0.028 0.000 2.492 237 D HA -0.076 4.564 4.640 -0.000 0.000 0.229 237 D C 0.555 176.872 176.300 0.029 0.000 1.345 237 D CA -0.043 53.974 54.000 0.028 0.000 0.912 237 D CB 0.031 40.848 40.800 0.029 0.000 1.526 237 D HN 0.120 nan 8.370 nan 0.000 0.505 238 E N 1.555 121.771 120.200 0.027 0.000 2.253 238 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 238 E C 0.249 176.865 176.600 0.026 0.000 1.014 238 E CA 1.111 57.527 56.400 0.025 0.000 0.823 238 E CB 0.114 29.830 29.700 0.026 0.000 0.736 238 E HN 0.329 nan 8.360 nan 0.000 0.478 239 E N 0.036 120.253 120.200 0.029 0.000 2.476 239 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 239 E C 0.053 176.681 176.600 0.046 0.000 1.064 239 E CA 0.115 56.535 56.400 0.034 0.000 0.866 239 E CB 0.076 29.796 29.700 0.032 0.000 0.952 239 E HN 0.288 nan 8.360 nan 0.000 0.492 240 M N 1.493 121.121 119.600 0.047 0.000 2.227 240 M HA 0.198 4.678 4.480 -0.000 0.000 0.335 240 M C -0.388 175.938 176.300 0.042 0.000 1.053 240 M CA -0.615 54.726 55.300 0.068 0.000 0.973 240 M CB 1.188 33.831 32.600 0.072 0.000 1.623 240 M HN -0.249 nan 8.290 nan 0.000 0.434 241 N N 2.895 121.613 118.700 0.030 0.000 2.441 241 N HA 0.065 4.805 4.740 -0.000 0.000 0.251 241 N C 0.283 175.775 175.510 -0.030 0.000 1.242 241 N CA 0.384 53.375 53.050 -0.098 0.000 0.898 241 N CB 0.818 39.023 38.487 -0.471 0.000 1.100 241 N HN 0.726 nan 8.380 nan 0.000 0.443 242 R N 2.118 122.591 120.500 -0.045 0.000 2.254 242 R HA 0.032 4.372 4.340 -0.000 0.000 0.195 242 R C 1.559 177.900 176.300 0.068 0.000 0.957 242 R CA 0.440 56.554 56.100 0.024 0.000 1.024 242 R CB 0.118 30.422 30.300 0.007 0.000 0.952 242 R HN 0.628 nan 8.270 nan 0.000 0.484 243 M N -1.106 118.513 119.600 0.032 0.000 2.516 243 M HA 0.028 4.508 4.480 -0.000 0.000 0.259 243 M C 1.292 177.709 176.300 0.196 0.000 1.146 243 M CA 1.117 56.497 55.300 0.133 0.000 1.122 243 M CB 0.270 32.933 32.600 0.105 0.000 1.341 243 M HN 0.137 nan 8.290 nan 0.000 0.478 244 H N -0.582 118.513 119.070 0.041 0.000 2.290 244 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 244 H C 1.552 176.916 175.328 0.060 0.000 1.087 244 H CA 1.592 57.658 56.048 0.030 0.000 1.291 244 H CB 0.067 29.837 29.762 0.014 0.000 1.369 244 H HN 0.440 nan 8.280 nan 0.000 0.492 245 E N 0.370 120.698 120.200 0.215 0.000 2.472 245 E HA -0.097 4.253 4.350 -0.000 0.000 0.200 245 E C 1.987 178.705 176.600 0.198 0.000 1.046 245 E CA 0.562 57.062 56.400 0.166 0.000 0.871 245 E CB 0.105 29.883 29.700 0.130 0.000 0.806 245 E HN 0.130 nan 8.360 nan 0.000 0.533 246 S N -1.135 114.713 115.700 0.248 0.000 2.483 246 S HA 0.166 4.636 4.470 -0.000 0.000 0.221 246 S C 1.571 176.417 174.600 0.410 0.000 1.030 246 S CA -0.035 58.380 58.200 0.360 0.000 0.925 246 S CB 0.047 63.489 63.200 0.403 0.000 0.795 246 S HN 0.298 nan 8.310 nan 0.000 0.511 247 M N 0.796 120.521 119.600 0.208 0.000 2.160 247 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 247 M C 2.030 178.371 176.300 0.069 0.000 1.073 247 M CA 1.206 56.487 55.300 -0.031 0.000 1.142 247 M CB -0.466 32.028 32.600 -0.177 0.000 1.358 247 M HN 0.151 nan 8.290 nan 0.000 0.422 248 K N 0.575 121.024 120.400 0.083 0.000 2.034 248 K HA -0.188 4.132 4.320 -0.000 0.000 0.214 248 K C 1.933 178.605 176.600 0.120 0.000 1.051 248 K CA 1.429 57.763 56.287 0.078 0.000 0.931 248 K CB -0.274 32.268 32.500 0.071 0.000 0.715 248 K HN 0.261 nan 8.250 nan 0.000 0.446 249 L N -0.296 121.051 121.223 0.207 0.000 2.005 249 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 249 L C 2.240 179.272 176.870 0.270 0.000 1.072 249 L CA 1.199 56.202 54.840 0.271 0.000 0.744 249 L CB -0.333 41.974 42.059 0.413 0.000 0.895 249 L HN 0.188 nan 8.230 nan 0.000 0.433 250 F N 1.723 121.737 119.950 0.107 0.000 2.087 250 F HA -0.360 4.167 4.527 0.000 0.000 0.299 250 F C 2.172 177.895 175.800 -0.128 0.000 1.100 250 F CA 2.294 60.122 58.000 -0.287 0.000 1.226 250 F CB -0.485 38.394 39.000 -0.201 0.000 0.983 250 F HN 0.264 nan 8.300 nan 0.000 0.479 251 D N -0.726 119.652 120.400 -0.036 0.000 2.311 251 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 251 D C 2.083 178.310 176.300 -0.122 0.000 0.972 251 D CA 1.435 55.359 54.000 -0.126 0.000 0.887 251 D CB -0.199 40.579 40.800 -0.037 0.000 0.915 251 D HN 0.386 nan 8.370 nan 0.000 0.497 252 S N -1.299 114.375 115.700 -0.043 0.000 2.497 252 S HA 0.102 4.572 4.470 -0.000 0.000 0.218 252 S C 1.824 176.467 174.600 0.072 0.000 1.023 252 S CA -0.320 57.899 58.200 0.032 0.000 0.913 252 S CB 0.043 63.295 63.200 0.088 0.000 0.800 252 S HN 0.149 nan 8.310 nan 0.000 0.505 253 I N 1.664 122.248 120.570 0.024 0.000 2.585 253 I HA 0.056 4.226 4.170 -0.000 0.000 0.254 253 I C 2.619 178.686 176.117 -0.083 0.000 1.129 253 I CA 0.416 61.762 61.300 0.076 0.000 1.455 253 I CB -1.409 36.648 38.000 0.095 0.000 1.111 253 I HN 0.506 nan 8.210 nan 0.000 0.433 254 C N 1.974 121.028 119.300 -0.410 0.000 2.430 254 C HA -0.033 4.427 4.460 -0.000 0.000 0.288 254 C C 1.404 176.293 174.990 -0.169 0.000 1.448 254 C CA 0.912 59.645 59.018 -0.474 0.000 1.784 254 C CB -1.388 25.838 27.740 -0.857 0.000 1.776 254 C HN 0.443 nan 8.230 nan 0.000 0.547 255 N N 1.245 119.899 118.700 -0.076 0.000 2.547 255 N HA 0.177 4.917 4.740 -0.000 0.000 0.285 255 N C -1.260 174.260 175.510 0.017 0.000 1.600 255 N CA 0.048 53.073 53.050 -0.043 0.000 0.872 255 N CB -0.079 38.367 38.487 -0.069 0.000 1.412 255 N HN 0.620 nan 8.380 nan 0.000 0.489 256 N N 0.585 119.335 118.700 0.083 0.000 2.292 256 N HA 0.207 4.947 4.740 -0.000 0.000 0.303 256 N C 0.252 175.763 175.510 0.001 0.000 1.140 256 N CA -0.260 52.836 53.050 0.077 0.000 0.788 256 N CB 1.646 40.230 38.487 0.162 0.000 1.361 256 N HN -0.056 nan 8.380 nan 0.000 0.489 257 K N 0.723 121.091 120.400 -0.054 0.000 2.458 257 K HA 0.159 4.479 4.320 -0.000 0.000 0.194 257 K C 0.895 177.346 176.600 -0.247 0.000 1.024 257 K CA -0.079 56.120 56.287 -0.147 0.000 1.108 257 K CB 0.656 33.022 32.500 -0.224 0.000 0.846 257 K HN 0.487 nan 8.250 nan 0.000 0.518 258 W N 0.167 121.219 121.300 -0.413 0.000 3.177 258 W HA 0.229 4.888 4.660 -0.000 0.000 0.309 258 W C -0.627 175.611 176.519 -0.469 0.000 1.224 258 W CA -0.190 56.836 57.345 -0.532 0.000 1.718 258 W CB 0.551 29.484 29.460 -0.879 0.000 1.078 258 W HN -0.040 nan 8.180 nan 0.000 0.618 259 F N 0.190 120.197 119.950 0.095 0.000 2.627 259 F HA 0.248 4.775 4.527 0.000 0.000 0.329 259 F C 1.083 176.881 175.800 -0.003 0.000 1.378 259 F CA -0.269 57.741 58.000 0.016 0.000 1.134 259 F CB 0.075 39.045 39.000 -0.050 0.000 1.229 259 F HN -0.411 nan 8.300 nan 0.000 0.537 260 T N -1.271 113.360 114.554 0.128 0.000 3.003 260 T HA 0.088 4.438 4.350 -0.000 0.000 0.261 260 T C 0.851 175.584 174.700 0.055 0.000 1.003 260 T CA 0.563 62.699 62.100 0.060 0.000 0.917 260 T CB 0.170 69.042 68.868 0.005 0.000 1.084 260 T HN 0.130 nan 8.240 nan 0.000 0.522 261 D N 0.827 121.272 120.400 0.076 0.000 2.594 261 D HA 0.185 4.825 4.640 -0.000 0.000 0.256 261 D C -0.249 176.095 176.300 0.072 0.000 1.393 261 D CA 0.060 54.094 54.000 0.058 0.000 0.797 261 D CB 1.197 42.021 40.800 0.041 0.000 1.110 261 D HN 0.169 nan 8.370 nan 0.000 0.495 262 T N 0.428 115.043 114.554 0.102 0.000 2.875 262 T HA 0.284 4.634 4.350 -0.000 0.000 0.284 262 T C 0.336 175.070 174.700 0.058 0.000 0.995 262 T CA -0.205 61.945 62.100 0.084 0.000 1.060 262 T CB 1.735 70.682 68.868 0.132 0.000 0.967 262 T HN -0.231 nan 8.240 nan 0.000 0.476 263 S N 3.122 118.843 115.700 0.036 0.000 2.455 263 S HA 0.246 4.716 4.470 -0.000 0.000 0.278 263 S C 0.003 174.638 174.600 0.058 0.000 1.216 263 S CA -0.658 57.582 58.200 0.066 0.000 1.055 263 S CB -0.198 63.002 63.200 0.000 0.000 0.939 263 S HN 0.364 nan 8.310 nan 0.000 0.494 264 I N 4.525 125.166 120.570 0.119 0.000 2.312 264 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 264 I C -0.012 176.217 176.117 0.187 0.000 1.031 264 I CA -0.931 60.427 61.300 0.097 0.000 1.293 264 I CB 0.125 38.177 38.000 0.087 0.000 1.403 264 I HN 0.495 nan 8.210 nan 0.000 0.484 265 I N 7.119 127.764 120.570 0.125 0.000 2.509 265 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 265 I C -0.776 175.391 176.117 0.084 0.000 1.020 265 I CA -0.803 60.579 61.300 0.136 0.000 1.088 265 I CB 2.151 40.174 38.000 0.037 0.000 1.267 265 I HN 0.289 nan 8.210 nan 0.000 0.430 266 L N 6.805 128.096 121.223 0.112 0.000 2.349 266 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 266 L C -1.653 175.305 176.870 0.147 0.000 0.996 266 L CA -0.029 54.837 54.840 0.043 0.000 0.825 266 L CB 0.832 42.821 42.059 -0.116 0.000 1.243 266 L HN 0.213 nan 8.230 nan 0.000 0.412 267 F N 5.899 125.835 119.950 -0.023 0.000 2.415 267 F HA 0.541 5.068 4.527 0.000 0.000 0.348 267 F C -0.291 175.415 175.800 -0.157 0.000 1.119 267 F CA -1.039 56.931 58.000 -0.050 0.000 1.069 267 F CB 1.410 40.405 39.000 -0.008 0.000 1.124 267 F HN 0.309 nan 8.300 nan 0.000 0.472 268 L N 4.113 125.283 121.223 -0.088 0.000 2.325 268 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 268 L C -0.407 176.403 176.870 -0.100 0.000 1.004 268 L CA -0.542 54.173 54.840 -0.209 0.000 0.823 268 L CB 1.739 43.523 42.059 -0.458 0.000 1.236 268 L HN 0.475 nan 8.230 nan 0.000 0.415 269 N N 1.779 120.447 118.700 -0.054 0.000 2.357 269 N HA 0.467 5.207 4.740 -0.000 0.000 0.284 269 N C -1.196 174.324 175.510 0.016 0.000 1.236 269 N CA -0.666 52.379 53.050 -0.007 0.000 0.774 269 N CB 1.576 40.066 38.487 0.004 0.000 1.534 269 N HN 0.432 nan 8.380 nan 0.000 0.478 270 K N 0.543 120.962 120.400 0.033 0.000 3.224 270 K HA -0.141 4.179 4.320 -0.000 0.000 0.270 270 K C -0.115 176.564 176.600 0.132 0.000 1.165 270 K CA 0.669 56.991 56.287 0.059 0.000 0.801 270 K CB -1.279 31.250 32.500 0.048 0.000 1.286 270 K HN 0.790 nan 8.250 nan 0.000 0.500 271 K N -0.373 120.122 120.400 0.158 0.000 2.361 271 K HA -0.058 4.262 4.320 -0.000 0.000 0.196 271 K C 1.158 177.928 176.600 0.283 0.000 1.039 271 K CA 0.997 57.459 56.287 0.292 0.000 1.001 271 K CB 0.062 32.746 32.500 0.307 0.000 0.795 271 K HN 0.211 nan 8.250 nan 0.000 0.495 272 D N 1.815 122.300 120.400 0.142 0.000 2.190 272 D HA -0.218 4.422 4.640 -0.000 0.000 0.200 272 D C 1.746 178.102 176.300 0.094 0.000 0.992 272 D CA 1.112 55.158 54.000 0.077 0.000 0.854 272 D CB -0.162 40.655 40.800 0.029 0.000 0.936 272 D HN 0.332 nan 8.370 nan 0.000 0.462 273 L N -1.878 119.433 121.223 0.147 0.000 2.577 273 L HA 0.129 4.469 4.340 -0.000 0.000 0.225 273 L C 2.031 178.999 176.870 0.163 0.000 1.053 273 L CA -0.198 54.707 54.840 0.109 0.000 0.866 273 L CB 0.088 42.201 42.059 0.090 0.000 1.132 273 L HN -0.150 nan 8.230 nan 0.000 0.486 274 F N 1.969 121.982 119.950 0.104 0.000 2.102 274 F HA -0.261 4.266 4.527 0.000 0.000 0.298 274 F C 2.354 178.273 175.800 0.199 0.000 1.105 274 F CA 2.084 60.187 58.000 0.171 0.000 1.239 274 F CB -0.112 39.022 39.000 0.224 0.000 0.991 274 F HN 0.154 nan 8.300 nan 0.000 0.474 275 E N -0.546 119.774 120.200 0.200 0.000 2.515 275 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 275 E C 1.418 177.983 176.600 -0.059 0.000 1.071 275 E CA 0.880 57.309 56.400 0.048 0.000 0.880 275 E CB -0.119 29.547 29.700 -0.057 0.000 0.828 275 E HN 0.584 nan 8.360 nan 0.000 0.540 276 E N 0.252 120.426 120.200 -0.042 0.000 2.279 276 E HA -0.007 4.343 4.350 -0.000 0.000 0.199 276 E C 1.656 178.224 176.600 -0.052 0.000 0.893 276 E CA -0.118 56.258 56.400 -0.041 0.000 0.978 276 E CB -0.091 29.601 29.700 -0.013 0.000 0.964 276 E HN 0.067 nan 8.360 nan 0.000 0.486 277 K N 1.329 121.700 120.400 -0.048 0.000 2.052 277 K HA -0.195 4.125 4.320 -0.000 0.000 0.215 277 K C 2.018 178.601 176.600 -0.028 0.000 1.053 277 K CA 1.435 57.693 56.287 -0.049 0.000 0.934 277 K CB -0.309 32.159 32.500 -0.053 0.000 0.717 277 K HN -0.014 nan 8.250 nan 0.000 0.450 278 I N 1.053 121.557 120.570 -0.110 0.000 3.164 278 I HA -0.184 3.986 4.170 -0.000 0.000 0.278 278 I C 1.213 177.297 176.117 -0.056 0.000 1.320 278 I CA 1.291 62.525 61.300 -0.109 0.000 1.422 278 I CB 0.047 37.829 38.000 -0.364 0.000 1.066 278 I HN 0.093 nan 8.210 nan 0.000 0.503 279 K N 0.508 120.884 120.400 -0.039 0.000 2.358 279 K HA 0.124 4.444 4.320 -0.000 0.000 0.200 279 K C 0.906 177.498 176.600 -0.013 0.000 1.030 279 K CA 0.281 56.552 56.287 -0.027 0.000 1.097 279 K CB 0.387 32.868 32.500 -0.032 0.000 0.862 279 K HN 0.382 nan 8.250 nan 0.000 0.534 280 K N -1.651 118.746 120.400 -0.005 0.000 2.614 280 K HA 0.174 4.494 4.320 -0.000 0.000 0.198 280 K C -0.225 176.384 176.600 0.014 0.000 1.338 280 K CA -0.239 56.048 56.287 -0.001 0.000 1.066 280 K CB 0.991 33.480 32.500 -0.017 0.000 1.119 280 K HN -0.175 nan 8.250 nan 0.000 0.609 281 S N 2.315 118.046 115.700 0.052 0.000 2.526 281 S HA 0.630 5.100 4.470 -0.000 0.000 0.293 281 S C -2.875 171.827 174.600 0.170 0.000 1.092 281 S CA -1.422 56.834 58.200 0.093 0.000 0.980 281 S CB 1.865 65.106 63.200 0.068 0.000 1.048 281 S HN 0.101 nan 8.310 nan 0.000 0.483 282 P HA 0.357 nan 4.420 nan 0.000 0.292 282 P C 0.264 177.576 177.300 0.020 0.000 1.308 282 P CA -0.653 62.486 63.100 0.064 0.000 0.933 282 P CB 1.664 33.397 31.700 0.054 0.000 1.217 283 L N 2.311 123.453 121.223 -0.136 0.000 2.291 283 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 283 L C 2.191 179.033 176.870 -0.048 0.000 1.120 283 L CA 2.193 56.878 54.840 -0.258 0.000 0.799 283 L CB -1.399 40.386 42.059 -0.458 0.000 0.925 283 L HN 0.474 nan 8.230 nan 0.000 0.446 284 T N -3.313 111.267 114.554 0.043 0.000 3.093 284 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 284 T C 1.699 176.444 174.700 0.075 0.000 1.170 284 T CA 1.205 63.361 62.100 0.095 0.000 1.072 284 T CB -0.797 68.127 68.868 0.094 0.000 0.863 284 T HN 0.412 nan 8.240 nan 0.000 0.562 285 I N -0.798 119.801 120.570 0.049 0.000 3.035 285 I HA 0.071 4.241 4.170 -0.000 0.000 0.271 285 I C 2.598 178.701 176.117 -0.023 0.000 1.190 285 I CA 0.240 61.564 61.300 0.040 0.000 1.472 285 I CB -0.147 37.898 38.000 0.075 0.000 1.116 285 I HN 0.458 nan 8.210 nan 0.000 0.443 286 C N 0.009 119.248 119.300 -0.101 0.000 2.524 286 C HA 0.033 4.493 4.460 -0.000 0.000 0.284 286 C C 0.611 175.476 174.990 -0.208 0.000 1.346 286 C CA 0.176 58.988 59.018 -0.344 0.000 1.739 286 C CB -0.266 27.104 27.740 -0.616 0.000 2.119 286 C HN 0.329 nan 8.230 nan 0.000 0.501 287 Y N 0.816 121.201 120.300 0.142 0.000 2.646 287 Y HA 0.353 4.903 4.550 -0.000 0.000 0.334 287 Y C -2.114 173.872 175.900 0.142 0.000 1.004 287 Y CA -2.496 55.716 58.100 0.187 0.000 1.301 287 Y CB 0.387 38.985 38.460 0.230 0.000 1.093 287 Y HN 0.203 nan 8.280 nan 0.000 0.530 288 P HA -0.027 nan 4.420 nan 0.000 0.242 288 P C 0.518 177.904 177.300 0.144 0.000 1.197 288 P CA 1.078 64.276 63.100 0.163 0.000 0.765 288 P CB 0.524 32.304 31.700 0.132 0.000 0.936 289 E N -1.993 118.315 120.200 0.180 0.000 2.501 289 E HA 0.031 4.381 4.350 -0.000 0.000 0.200 289 E C -0.094 176.572 176.600 0.109 0.000 1.016 289 E CA -0.451 56.028 56.400 0.131 0.000 0.921 289 E CB -0.167 29.615 29.700 0.135 0.000 1.034 289 E HN 0.321 nan 8.360 nan 0.000 0.468 290 Y N 1.844 122.108 120.300 -0.060 0.000 2.526 290 Y HA 0.172 4.722 4.550 -0.000 0.000 0.330 290 Y C 0.815 176.617 175.900 -0.164 0.000 1.156 290 Y CA -0.128 57.791 58.100 -0.301 0.000 1.419 290 Y CB 0.784 38.968 38.460 -0.460 0.000 1.250 290 Y HN -0.040 nan 8.280 nan 0.000 0.540 291 A N 5.079 127.558 122.820 -0.569 0.000 2.594 291 A HA 0.495 4.815 4.320 -0.000 0.000 0.287 291 A C 0.724 177.952 177.584 -0.594 0.000 1.227 291 A CA 0.264 52.033 52.037 -0.446 0.000 0.952 291 A CB -0.752 18.104 19.000 -0.240 0.000 1.161 291 A HN 0.918 nan 8.150 nan 0.000 0.524 292 G N -0.211 107.853 108.800 -1.226 0.000 2.642 292 G HA2 0.492 4.452 3.960 -0.000 0.000 0.291 292 G HA3 0.492 4.452 3.960 -0.000 0.000 0.291 292 G C 0.215 174.872 174.900 -0.404 0.000 1.345 292 G CA 0.236 44.884 45.100 -0.753 0.000 1.043 292 G HN 0.555 nan 8.290 nan 0.000 0.528 293 S N -0.930 114.712 115.700 -0.095 0.000 2.652 293 S HA 0.354 4.824 4.470 -0.000 0.000 0.270 293 S C -0.517 174.193 174.600 0.184 0.000 1.243 293 S CA -0.841 57.388 58.200 0.049 0.000 0.999 293 S CB 1.205 64.417 63.200 0.021 0.000 0.973 293 S HN 0.449 nan 8.310 nan 0.000 0.544 294 N N 1.455 120.225 118.700 0.117 0.000 2.589 294 N HA 0.463 5.203 4.740 -0.000 0.000 0.232 294 N C -0.513 175.017 175.510 0.034 0.000 1.015 294 N CA -0.520 52.573 53.050 0.072 0.000 0.931 294 N CB 1.096 39.596 38.487 0.023 0.000 1.150 294 N HN 0.827 nan 8.380 nan 0.000 0.512 295 T N -3.099 111.483 114.554 0.047 0.000 2.864 295 T HA 0.207 4.557 4.350 -0.000 0.000 0.299 295 T C 0.343 175.091 174.700 0.079 0.000 1.166 295 T CA -0.803 61.330 62.100 0.056 0.000 1.007 295 T CB 0.938 69.846 68.868 0.067 0.000 1.219 295 T HN 0.280 nan 8.240 nan 0.000 0.506 296 Y N 1.203 121.492 120.300 -0.018 0.000 2.224 296 Y HA -0.025 4.525 4.550 -0.000 0.000 0.289 296 Y C 2.130 178.075 175.900 0.075 0.000 1.146 296 Y CA 1.937 60.053 58.100 0.027 0.000 1.182 296 Y CB -0.164 38.297 38.460 0.002 0.000 0.983 296 Y HN 0.825 nan 8.280 nan 0.000 0.524 297 E N 0.047 120.314 120.200 0.111 0.000 2.072 297 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 297 E C 2.081 178.688 176.600 0.012 0.000 0.982 297 E CA 1.503 57.921 56.400 0.030 0.000 0.803 297 E CB -0.070 29.684 29.700 0.090 0.000 0.755 297 E HN 0.564 nan 8.360 nan 0.000 0.453 298 E N -0.582 119.658 120.200 0.066 0.000 2.250 298 E HA 0.052 4.402 4.350 -0.000 0.000 0.192 298 E C 1.755 178.445 176.600 0.149 0.000 0.986 298 E CA 0.553 57.024 56.400 0.119 0.000 0.849 298 E CB 0.179 29.970 29.700 0.152 0.000 0.797 298 E HN 0.212 nan 8.360 nan 0.000 0.482 299 A N 0.787 123.654 122.820 0.079 0.000 2.030 299 A HA 0.166 4.486 4.320 -0.000 0.000 0.215 299 A C 2.197 179.835 177.584 0.090 0.000 1.164 299 A CA 0.945 52.989 52.037 0.011 0.000 0.697 299 A CB -0.070 18.907 19.000 -0.038 0.000 0.827 299 A HN 0.238 nan 8.150 nan 0.000 0.457 300 A N -0.429 122.423 122.820 0.054 0.000 2.119 300 A HA 0.329 4.649 4.320 -0.000 0.000 0.217 300 A C 2.161 179.806 177.584 0.103 0.000 1.153 300 A CA 1.644 53.686 52.037 0.009 0.000 0.692 300 A CB -0.434 18.412 19.000 -0.257 0.000 0.799 300 A HN 0.863 nan 8.150 nan 0.000 0.458 301 A N -2.179 120.701 122.820 0.100 0.000 2.014 301 A HA 0.212 4.532 4.320 -0.000 0.000 0.210 301 A C 1.906 179.570 177.584 0.132 0.000 1.188 301 A CA 0.804 52.916 52.037 0.123 0.000 0.731 301 A CB -0.614 18.445 19.000 0.099 0.000 0.858 301 A HN 0.505 nan 8.150 nan 0.000 0.464 302 Y N 1.244 121.569 120.300 0.041 0.000 2.114 302 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 302 Y C 1.978 177.866 175.900 -0.020 0.000 1.165 302 Y CA 2.131 60.239 58.100 0.015 0.000 1.148 302 Y CB -0.139 38.323 38.460 0.004 0.000 0.972 302 Y HN 0.279 nan 8.280 nan 0.000 0.504 303 I N 0.035 120.678 120.570 0.121 0.000 2.353 303 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 303 I C 2.304 178.482 176.117 0.102 0.000 1.119 303 I CA 1.548 62.928 61.300 0.132 0.000 1.417 303 I CB -0.718 37.380 38.000 0.162 0.000 1.078 303 I HN 0.306 nan 8.210 nan 0.000 0.421 304 Q N -0.169 119.665 119.800 0.057 0.000 2.585 304 Q HA -0.252 4.088 4.340 -0.000 0.000 0.219 304 Q C 2.000 178.006 176.000 0.011 0.000 0.984 304 Q CA 1.294 57.096 55.803 -0.001 0.000 0.915 304 Q CB 0.053 28.824 28.738 0.055 0.000 0.967 304 Q HN 0.590 nan 8.270 nan 0.000 0.530 305 C N -1.464 117.839 119.300 0.005 0.000 2.709 305 C HA 0.142 4.602 4.460 -0.000 0.000 0.504 305 C C 1.928 176.860 174.990 -0.096 0.000 1.338 305 C CA -0.112 58.870 59.018 -0.060 0.000 2.606 305 C CB 0.307 27.968 27.740 -0.132 0.000 3.196 305 C HN 0.470 nan 8.230 nan 0.000 0.538 306 Q N -0.002 119.690 119.800 -0.180 0.000 2.368 306 Q HA -0.120 4.220 4.340 -0.000 0.000 0.210 306 Q C 1.374 177.305 176.000 -0.115 0.000 0.982 306 Q CA 1.533 57.210 55.803 -0.211 0.000 0.884 306 Q CB -0.260 28.289 28.738 -0.315 0.000 0.933 306 Q HN 0.738 nan 8.270 nan 0.000 0.460 307 F N 0.468 120.373 119.950 -0.075 0.000 2.437 307 F HA 0.045 4.572 4.527 -0.000 0.000 0.288 307 F C 2.042 177.853 175.800 0.020 0.000 1.085 307 F CA 0.423 58.397 58.000 -0.043 0.000 1.430 307 F CB 0.336 39.227 39.000 -0.183 0.000 1.120 307 F HN 0.022 nan 8.300 nan 0.000 0.556 308 E N -0.254 120.030 120.200 0.138 0.000 2.478 308 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 308 E C 0.349 176.987 176.600 0.063 0.000 1.046 308 E CA 0.522 56.982 56.400 0.100 0.000 0.870 308 E CB -0.048 29.669 29.700 0.029 0.000 0.818 308 E HN 0.263 nan 8.360 nan 0.000 0.527 309 D N -0.289 120.130 120.400 0.031 0.000 2.358 309 D HA 0.106 4.746 4.640 -0.000 0.000 0.224 309 D C 0.635 176.931 176.300 -0.006 0.000 1.123 309 D CA 0.188 54.183 54.000 -0.007 0.000 0.833 309 D CB 0.447 41.219 40.800 -0.046 0.000 0.946 309 D HN 0.120 nan 8.370 nan 0.000 0.505 310 L N -0.446 120.794 121.223 0.029 0.000 2.906 310 L HA 0.199 4.538 4.340 -0.000 0.000 0.255 310 L C 0.567 177.426 176.870 -0.018 0.000 1.166 310 L CA -0.284 54.557 54.840 0.003 0.000 0.977 310 L CB 0.288 42.365 42.059 0.030 0.000 1.313 310 L HN -0.170 nan 8.230 nan 0.000 0.549 311 N N 1.536 120.235 118.700 -0.001 0.000 2.442 311 N HA 0.040 4.780 4.740 -0.000 0.000 0.265 311 N C 0.516 176.007 175.510 -0.032 0.000 1.138 311 N CA 0.518 53.550 53.050 -0.029 0.000 0.956 311 N CB 0.939 39.420 38.487 -0.011 0.000 1.067 311 N HN 0.094 nan 8.380 nan 0.000 0.474 312 K N 2.437 122.813 120.400 -0.040 0.000 2.374 312 K HA 0.183 4.503 4.320 -0.000 0.000 0.196 312 K C -0.093 176.489 176.600 -0.029 0.000 1.023 312 K CA 0.301 56.569 56.287 -0.033 0.000 1.103 312 K CB 0.592 33.071 32.500 -0.035 0.000 0.848 312 K HN 0.417 nan 8.250 nan 0.000 0.528 313 R N 0.883 121.365 120.500 -0.030 0.000 2.886 313 R HA 0.209 4.549 4.340 -0.000 0.000 0.306 313 R C -0.043 176.241 176.300 -0.026 0.000 1.300 313 R CA -0.302 55.782 56.100 -0.026 0.000 1.441 313 R CB 0.382 30.667 30.300 -0.024 0.000 1.328 313 R HN -0.092 nan 8.270 nan 0.000 0.629 314 K N 0.411 120.795 120.400 -0.026 0.000 2.633 314 K HA -0.137 4.183 4.320 -0.000 0.000 0.193 314 K C 0.059 176.642 176.600 -0.029 0.000 1.033 314 K CA 1.148 57.418 56.287 -0.029 0.000 0.980 314 K CB 0.203 32.687 32.500 -0.026 0.000 0.800 314 K HN 0.347 nan 8.250 nan 0.000 0.493 315 D N -0.819 119.566 120.400 -0.025 0.000 3.084 315 D HA -0.033 4.607 4.640 -0.000 0.000 0.294 315 D C 1.446 177.735 176.300 -0.018 0.000 1.165 315 D CA 0.648 54.636 54.000 -0.020 0.000 1.008 315 D CB 0.475 41.264 40.800 -0.018 0.000 1.266 315 D HN -0.007 nan 8.370 nan 0.000 0.449 316 T N -0.550 113.995 114.554 -0.016 0.000 2.788 316 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 316 T C 0.947 175.641 174.700 -0.009 0.000 1.044 316 T CA 0.877 62.970 62.100 -0.011 0.000 1.139 316 T CB 0.021 68.882 68.868 -0.011 0.000 0.867 316 T HN -0.078 nan 8.240 nan 0.000 0.454 317 K N 1.273 121.662 120.400 -0.018 0.000 2.502 317 K HA 0.336 4.656 4.320 -0.000 0.000 0.254 317 K C -1.101 175.468 176.600 -0.052 0.000 0.947 317 K CA -0.420 55.856 56.287 -0.018 0.000 0.834 317 K CB 1.618 34.111 32.500 -0.012 0.000 1.112 317 K HN 0.114 nan 8.250 nan 0.000 0.427 318 E N 4.082 124.229 120.200 -0.088 0.000 2.313 318 E HA 0.288 4.638 4.350 -0.000 0.000 0.272 318 E C -0.767 175.639 176.600 -0.324 0.000 1.038 318 E CA -0.574 55.687 56.400 -0.232 0.000 0.863 318 E CB 0.886 30.372 29.700 -0.357 0.000 1.060 318 E HN 0.501 nan 8.360 nan 0.000 0.402 319 I N 3.656 124.030 120.570 -0.327 0.000 2.404 319 I HA 0.196 4.366 4.170 -0.000 0.000 0.293 319 I C -1.098 174.833 176.117 -0.310 0.000 0.992 319 I CA -0.755 60.413 61.300 -0.219 0.000 1.149 319 I CB 1.120 39.104 38.000 -0.026 0.000 1.315 319 I HN 0.518 nan 8.210 nan 0.000 0.446 320 Y N 3.927 124.251 120.300 0.039 0.000 2.593 320 Y HA 0.347 4.897 4.550 -0.000 0.000 0.331 320 Y C 0.271 176.190 175.900 0.030 0.000 0.986 320 Y CA -0.556 57.562 58.100 0.030 0.000 1.262 320 Y CB 1.361 39.867 38.460 0.078 0.000 1.098 320 Y HN 0.388 nan 8.280 nan 0.000 0.506 321 T N 3.650 118.208 114.554 0.008 0.000 2.797 321 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 321 T C -0.673 173.910 174.700 -0.195 0.000 0.991 321 T CA -0.692 61.376 62.100 -0.053 0.000 0.979 321 T CB 0.530 69.316 68.868 -0.137 0.000 0.943 321 T HN 0.512 nan 8.240 nan 0.000 0.444 322 H N 1.329 120.424 119.070 0.041 0.000 2.747 322 H HA 0.390 4.946 4.556 -0.000 0.000 0.371 322 H C -1.079 174.165 175.328 -0.139 0.000 1.161 322 H CA -0.659 55.413 56.048 0.039 0.000 1.167 322 H CB 1.636 31.472 29.762 0.123 0.000 1.732 322 H HN 0.469 nan 8.280 nan 0.000 0.544 323 F N 1.659 121.672 119.950 0.106 0.000 2.404 323 F HA 0.233 4.760 4.527 0.000 0.000 0.354 323 F C 0.860 176.642 175.800 -0.030 0.000 1.122 323 F CA -0.384 57.628 58.000 0.020 0.000 1.080 323 F CB 1.571 40.587 39.000 0.028 0.000 1.131 323 F HN 0.374 nan 8.300 nan 0.000 0.471 324 T N -0.106 114.471 114.554 0.039 0.000 2.908 324 T HA 0.426 4.776 4.350 -0.000 0.000 0.290 324 T C -1.058 173.620 174.700 -0.037 0.000 1.034 324 T CA -0.874 61.162 62.100 -0.107 0.000 1.010 324 T CB 1.571 70.233 68.868 -0.344 0.000 1.068 324 T HN 0.672 nan 8.240 nan 0.000 0.481 325 C N 3.238 122.501 119.300 -0.062 0.000 2.787 325 C HA 0.747 5.207 4.460 -0.000 0.000 0.265 325 C C 2.006 176.951 174.990 -0.076 0.000 1.190 325 C CA -0.070 58.918 59.018 -0.050 0.000 1.616 325 C CB -1.843 25.878 27.740 -0.033 0.000 1.732 325 C HN 1.138 nan 8.230 nan 0.000 0.433 326 A N 2.767 125.541 122.820 -0.076 0.000 2.082 326 A HA -0.272 4.048 4.320 -0.000 0.000 0.224 326 A C 2.227 179.757 177.584 -0.089 0.000 1.179 326 A CA 3.034 55.027 52.037 -0.074 0.000 0.670 326 A CB -0.738 18.238 19.000 -0.041 0.000 0.817 326 A HN 1.060 nan 8.150 nan 0.000 0.475 327 T N -2.999 111.497 114.554 -0.096 0.000 2.978 327 T HA 0.008 4.358 4.350 -0.000 0.000 0.262 327 T C 0.767 175.402 174.700 -0.108 0.000 1.063 327 T CA 0.572 62.600 62.100 -0.120 0.000 1.140 327 T CB -0.357 68.417 68.868 -0.156 0.000 0.886 327 T HN 0.449 nan 8.240 nan 0.000 0.470 328 D N 1.851 122.198 120.400 -0.089 0.000 2.363 328 D HA 0.061 4.701 4.640 -0.000 0.000 0.263 328 D C 0.459 176.712 176.300 -0.078 0.000 1.258 328 D CA 0.219 54.174 54.000 -0.075 0.000 0.907 328 D CB 1.201 41.963 40.800 -0.064 0.000 1.107 328 D HN 0.161 nan 8.370 nan 0.000 0.495 329 T N 3.578 118.086 114.554 -0.076 0.000 3.007 329 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 329 T C 1.683 176.342 174.700 -0.067 0.000 1.107 329 T CA 0.812 62.862 62.100 -0.084 0.000 1.118 329 T CB 0.350 69.168 68.868 -0.083 0.000 0.889 329 T HN 0.408 nan 8.240 nan 0.000 0.506 330 K N 0.683 121.057 120.400 -0.044 0.000 2.262 330 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 330 K C 2.175 178.785 176.600 0.016 0.000 1.058 330 K CA 0.124 56.403 56.287 -0.014 0.000 0.974 330 K CB -0.049 32.437 32.500 -0.023 0.000 0.910 330 K HN 0.165 nan 8.250 nan 0.000 0.484 331 N N 0.391 119.079 118.700 -0.020 0.000 2.064 331 N HA -0.223 4.517 4.740 -0.000 0.000 0.200 331 N C 1.571 177.102 175.510 0.035 0.000 1.028 331 N CA 1.957 55.002 53.050 -0.008 0.000 0.880 331 N CB 0.033 38.490 38.487 -0.050 0.000 1.062 331 N HN -0.007 nan 8.380 nan 0.000 0.454 332 V N 0.730 120.629 119.914 -0.025 0.000 2.871 332 V HA -0.138 3.982 4.120 -0.000 0.000 0.256 332 V C 2.325 178.424 176.094 0.007 0.000 1.082 332 V CA 1.433 63.700 62.300 -0.054 0.000 1.105 332 V CB -0.145 31.619 31.823 -0.098 0.000 0.713 332 V HN 0.446 nan 8.190 nan 0.000 0.473 333 Q N -0.555 119.255 119.800 0.016 0.000 2.089 333 Q HA -0.146 4.194 4.340 -0.000 0.000 0.195 333 Q C 2.184 178.251 176.000 0.112 0.000 0.963 333 Q CA 1.299 57.107 55.803 0.010 0.000 0.834 333 Q CB -0.312 28.406 28.738 -0.033 0.000 0.906 333 Q HN 0.466 nan 8.270 nan 0.000 0.452 334 F N 1.212 121.170 119.950 0.013 0.000 2.054 334 F HA -0.414 4.113 4.527 0.000 0.000 0.294 334 F C 2.184 178.007 175.800 0.037 0.000 1.126 334 F CA 2.289 60.311 58.000 0.037 0.000 1.226 334 F CB -0.648 38.365 39.000 0.021 0.000 0.947 334 F HN -0.034 nan 8.300 nan 0.000 0.509 335 V N -0.526 119.561 119.914 0.288 0.000 2.363 335 V HA -0.377 3.743 4.120 -0.000 0.000 0.254 335 V C 2.018 178.077 176.094 -0.057 0.000 1.074 335 V CA 2.290 64.578 62.300 -0.020 0.000 1.069 335 V CB -0.862 30.906 31.823 -0.091 0.000 0.659 335 V HN 0.508 nan 8.190 nan 0.000 0.455 336 F N -0.087 119.829 119.950 -0.058 0.000 2.710 336 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 336 F C 1.956 177.785 175.800 0.047 0.000 1.137 336 F CA 0.921 58.922 58.000 0.000 0.000 1.444 336 F CB -0.078 38.913 39.000 -0.015 0.000 1.111 336 F HN 0.172 nan 8.300 nan 0.000 0.580 337 D N 0.367 120.810 120.400 0.072 0.000 2.085 337 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 337 D C 2.403 178.663 176.300 -0.067 0.000 0.981 337 D CA 1.300 55.337 54.000 0.062 0.000 0.834 337 D CB -0.194 40.595 40.800 -0.018 0.000 0.992 337 D HN 0.299 nan 8.370 nan 0.000 0.457 338 A N 1.129 123.873 122.820 -0.126 0.000 1.883 338 A HA -0.283 4.037 4.320 -0.000 0.000 0.222 338 A C 2.588 180.137 177.584 -0.058 0.000 1.339 338 A CA 2.896 54.902 52.037 -0.052 0.000 0.692 338 A CB -1.304 17.716 19.000 0.033 0.000 0.845 338 A HN 0.220 nan 8.150 nan 0.000 0.467 339 V N 0.305 120.150 119.914 -0.115 0.000 2.252 339 V HA -0.358 3.762 4.120 -0.000 0.000 0.255 339 V C 3.015 178.982 176.094 -0.212 0.000 1.071 339 V CA 3.176 65.374 62.300 -0.170 0.000 1.050 339 V CB -1.758 29.928 31.823 -0.229 0.000 0.654 339 V HN 0.967 nan 8.190 nan 0.000 0.448 340 T N -1.862 112.548 114.554 -0.240 0.000 2.698 340 T HA -0.119 4.231 4.350 -0.000 0.000 0.260 340 T C 0.784 175.432 174.700 -0.087 0.000 1.044 340 T CA 1.093 63.118 62.100 -0.125 0.000 1.149 340 T CB -0.509 68.373 68.868 0.024 0.000 0.864 340 T HN 0.383 nan 8.240 nan 0.000 0.419 341 D N 1.328 121.686 120.400 -0.071 0.000 2.441 341 D HA 0.416 5.056 4.640 -0.000 0.000 0.243 341 D C 0.480 176.727 176.300 -0.089 0.000 1.257 341 D CA 0.035 53.993 54.000 -0.069 0.000 1.027 341 D CB 0.992 41.760 40.800 -0.054 0.000 1.084 341 D HN 0.252 nan 8.370 nan 0.000 0.514 342 V N 1.871 121.705 119.914 -0.132 0.000 3.837 342 V HA -0.019 4.101 4.120 -0.000 0.000 0.182 342 V C 2.266 178.258 176.094 -0.170 0.000 1.356 342 V CA -0.187 61.994 62.300 -0.198 0.000 1.260 342 V CB -0.483 31.101 31.823 -0.399 0.000 1.287 342 V HN 0.370 nan 8.190 nan 0.000 0.572 343 I N 0.918 121.390 120.570 -0.165 0.000 2.161 343 I HA -0.413 3.756 4.170 -0.000 0.000 0.246 343 I C 2.292 178.354 176.117 -0.092 0.000 1.048 343 I CA 2.462 63.692 61.300 -0.116 0.000 1.314 343 I CB -0.520 37.420 38.000 -0.101 0.000 1.014 343 I HN 0.337 nan 8.210 nan 0.000 0.418 344 I N 0.332 120.851 120.570 -0.085 0.000 2.354 344 I HA -0.326 3.844 4.170 -0.000 0.000 0.258 344 I C 1.509 177.591 176.117 -0.060 0.000 1.111 344 I CA 1.240 62.497 61.300 -0.071 0.000 1.390 344 I CB -0.501 37.460 38.000 -0.065 0.000 1.072 344 I HN 0.250 nan 8.210 nan 0.000 0.441 345 K N 0.000 120.366 120.400 -0.056 0.000 2.780 345 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 345 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 345 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 345 K HN 0.000 nan 8.250 nan 0.000 0.543