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 3l09_1_B DATA FIRST_RESID 5 DATA SEQUENCE SDPIRPLVEA LNAEAPLKLW SVLVTCLGDV SRDGVIEVSG VALSSFVERX DATA SEQUENCE GLQPQAXRVA LHRLKRDGWV ESRRLGRVGF HRLSDSALTQ TRAVAGRIYG DATA SEQUENCE PGAGPAPWHL AGXPPDAPDG LSLLPDTLSA TPISRRFALI CGPLEDVPED DATA SEQUENCE WLLTAPSGRG LPVWVQDVVV EAGCEAEFKA LERTLAQIDK VPDTRLERFT DATA SEQUENCE LRVLVLHAWR RLILRSSPAA EAALGGARAE ISCRARVHQL LDQLGSVEPD DATA SEQUENCE W 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.594 174.600 -0.010 0.000 1.055 5 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 5 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 6 D N 3.478 123.870 120.400 -0.012 0.000 2.581 6 D HA 0.315 4.955 4.640 0.000 0.000 0.238 6 D C -1.493 174.800 176.300 -0.012 0.000 1.145 6 D CA -0.545 53.447 54.000 -0.014 0.000 0.866 6 D CB 1.047 41.836 40.800 -0.018 0.000 1.151 6 D HN 0.126 nan 8.370 nan 0.000 0.500 7 P HA 0.110 nan 4.420 nan 0.000 0.245 7 P C 1.263 178.560 177.300 -0.005 0.000 1.203 7 P CA 0.206 63.303 63.100 -0.006 0.000 0.792 7 P CB 0.335 32.033 31.700 -0.003 0.000 0.997 8 I N 0.199 120.764 120.570 -0.008 0.000 2.141 8 I HA -0.167 4.003 4.170 0.000 0.000 0.236 8 I C 2.751 178.856 176.117 -0.020 0.000 1.071 8 I CA 1.178 62.471 61.300 -0.011 0.000 1.345 8 I CB -0.619 37.373 38.000 -0.014 0.000 1.066 8 I HN -0.208 nan 8.210 nan 0.000 0.406 9 R N 1.619 122.103 120.500 -0.026 0.000 2.133 9 R HA -0.188 4.152 4.340 0.000 0.000 0.245 9 R C -0.666 175.620 176.300 -0.022 0.000 1.137 9 R CA 2.319 58.402 56.100 -0.028 0.000 0.947 9 R CB -1.872 28.411 30.300 -0.027 0.000 0.865 9 R HN 0.260 nan 8.270 nan 0.000 0.437 10 P HA -0.144 nan 4.420 nan 0.000 0.217 10 P C 1.406 178.700 177.300 -0.010 0.000 1.150 10 P CA 0.927 64.019 63.100 -0.013 0.000 0.832 10 P CB -0.137 31.557 31.700 -0.010 0.000 0.787 11 L N 0.173 121.391 121.223 -0.008 0.000 2.046 11 L HA -0.115 4.225 4.340 0.000 0.000 0.208 11 L C 2.440 179.307 176.870 -0.005 0.000 1.077 11 L CA 1.702 56.541 54.840 -0.002 0.000 0.747 11 L CB -1.360 40.702 42.059 0.004 0.000 0.896 11 L HN -0.239 nan 8.230 nan 0.000 0.432 12 V N -0.020 119.885 119.914 -0.015 0.000 2.255 12 V HA -0.334 3.786 4.120 0.000 0.000 0.247 12 V C 2.522 178.602 176.094 -0.023 0.000 1.051 12 V CA 2.221 64.506 62.300 -0.026 0.000 1.018 12 V CB -0.749 31.047 31.823 -0.045 0.000 0.641 12 V HN 0.515 nan 8.190 nan 0.000 0.445 13 E N 0.201 120.388 120.200 -0.022 0.000 2.085 13 E HA -0.240 4.110 4.350 0.000 0.000 0.194 13 E C 2.288 178.879 176.600 -0.016 0.000 0.994 13 E CA 1.418 57.806 56.400 -0.020 0.000 0.801 13 E CB -0.371 29.318 29.700 -0.018 0.000 0.743 13 E HN 0.624 nan 8.360 nan 0.000 0.453 14 A N 1.142 123.955 122.820 -0.012 0.000 1.873 14 A HA -0.142 4.178 4.320 0.000 0.000 0.215 14 A C 2.209 179.787 177.584 -0.009 0.000 1.186 14 A CA 1.020 53.052 52.037 -0.008 0.000 0.616 14 A CB -0.599 18.399 19.000 -0.004 0.000 0.823 14 A HN 0.115 nan 8.150 nan 0.000 0.442 15 L N -0.371 120.848 121.223 -0.006 0.000 2.046 15 L HA -0.185 4.155 4.340 0.000 0.000 0.208 15 L C 2.290 179.151 176.870 -0.015 0.000 1.077 15 L CA 1.255 56.092 54.840 -0.005 0.000 0.747 15 L CB -0.781 41.285 42.059 0.012 0.000 0.896 15 L HN 0.359 nan 8.230 nan 0.000 0.432 16 N N 0.428 119.117 118.700 -0.018 0.000 2.223 16 N HA -0.145 4.595 4.740 0.000 0.000 0.185 16 N C 1.862 177.359 175.510 -0.022 0.000 1.016 16 N CA 1.501 54.537 53.050 -0.024 0.000 0.863 16 N CB -0.163 38.307 38.487 -0.027 0.000 0.983 16 N HN 0.322 nan 8.380 nan 0.000 0.429 17 A N 1.631 124.440 122.820 -0.019 0.000 1.902 17 A HA -0.183 4.137 4.320 0.000 0.000 0.217 17 A C 2.111 179.683 177.584 -0.020 0.000 1.181 17 A CA 1.682 53.708 52.037 -0.017 0.000 0.623 17 A CB -0.439 18.553 19.000 -0.014 0.000 0.818 17 A HN 0.612 nan 8.150 nan 0.000 0.443 18 E N -0.715 119.472 120.200 -0.023 0.000 2.076 18 E HA 0.301 4.652 4.350 0.000 0.000 0.190 18 E C 0.518 177.096 176.600 -0.036 0.000 0.979 18 E CA 0.800 57.181 56.400 -0.030 0.000 0.807 18 E CB -0.094 29.585 29.700 -0.035 0.000 0.761 18 E HN 0.539 nan 8.360 nan 0.000 0.454 19 A N 1.729 124.526 122.820 -0.037 0.000 2.500 19 A HA 0.352 4.672 4.320 0.000 0.000 0.288 19 A C -2.838 174.725 177.584 -0.036 0.000 1.045 19 A CA -1.479 50.534 52.037 -0.040 0.000 0.830 19 A CB 1.019 19.986 19.000 -0.056 0.000 1.337 19 A HN -0.021 nan 8.150 nan 0.000 0.400 20 P HA 0.108 nan 4.420 nan 0.000 0.262 20 P C -0.390 176.881 177.300 -0.047 0.000 1.182 20 P CA 0.479 63.559 63.100 -0.034 0.000 0.761 20 P CB 0.413 32.097 31.700 -0.026 0.000 0.795 21 L N 4.274 125.465 121.223 -0.054 0.000 2.418 21 L HA 0.126 4.466 4.340 0.000 0.000 0.274 21 L C 1.311 178.095 176.870 -0.143 0.000 1.135 21 L CA 0.031 54.824 54.840 -0.079 0.000 0.870 21 L CB 0.030 42.041 42.059 -0.080 0.000 1.154 21 L HN 0.141 nan 8.230 nan 0.000 0.462 22 K N 4.190 124.446 120.400 -0.241 0.000 2.284 22 K HA 0.089 4.409 4.320 0.000 0.000 0.287 22 K C 0.769 177.068 176.600 -0.502 0.000 1.081 22 K CA -0.489 55.566 56.287 -0.388 0.000 0.910 22 K CB 1.775 33.888 32.500 -0.645 0.000 1.088 22 K HN 0.435 nan 8.250 nan 0.000 0.478 23 L N 5.316 126.376 121.223 -0.273 0.000 2.043 23 L HA -0.186 4.154 4.340 0.000 0.000 0.212 23 L C 2.153 178.919 176.870 -0.173 0.000 1.075 23 L CA 1.789 56.515 54.840 -0.190 0.000 0.752 23 L CB -0.533 41.488 42.059 -0.064 0.000 0.891 23 L HN 0.806 nan 8.230 nan 0.000 0.432 24 W N -1.910 119.345 121.300 -0.076 0.000 2.342 24 W HA -0.214 4.446 4.660 0.000 0.000 0.297 24 W C 2.134 178.579 176.519 -0.123 0.000 1.213 24 W CA 1.004 58.296 57.345 -0.089 0.000 1.251 24 W CB -1.591 27.808 29.460 -0.103 0.000 1.136 24 W HN 0.286 nan 8.180 nan 0.000 0.526 25 S N 1.200 116.368 115.700 -0.886 0.000 2.371 25 S HA -0.111 4.359 4.470 0.000 0.000 0.224 25 S C 1.974 176.334 174.600 -0.400 0.000 1.029 25 S CA 1.615 59.393 58.200 -0.705 0.000 0.978 25 S CB -0.485 62.135 63.200 -0.966 0.000 0.833 25 S HN 0.103 nan 8.310 nan 0.000 0.466 26 V N 2.399 121.922 119.914 -0.652 0.000 2.332 26 V HA -0.176 3.944 4.120 0.000 0.000 0.248 26 V C 2.299 178.315 176.094 -0.130 0.000 1.055 26 V CA 1.678 63.597 62.300 -0.636 0.000 1.038 26 V CB -0.706 30.834 31.823 -0.472 0.000 0.651 26 V HN 0.470 nan 8.190 nan 0.000 0.450 27 L N -0.563 120.644 121.223 -0.027 0.000 2.046 27 L HA -0.135 4.205 4.340 0.000 0.000 0.208 27 L C 2.486 179.414 176.870 0.095 0.000 1.077 27 L CA 1.086 55.983 54.840 0.096 0.000 0.747 27 L CB -0.622 41.508 42.059 0.119 0.000 0.896 27 L HN 0.212 nan 8.230 nan 0.000 0.432 28 V N -0.480 119.481 119.914 0.078 0.000 2.407 28 V HA -0.274 3.846 4.120 0.000 0.000 0.248 28 V C 2.553 178.729 176.094 0.137 0.000 1.055 28 V CA 2.280 64.658 62.300 0.129 0.000 1.049 28 V CB -0.695 31.174 31.823 0.078 0.000 0.662 28 V HN 0.482 nan 8.190 nan 0.000 0.455 29 T N -1.261 113.359 114.554 0.110 0.000 2.674 29 T HA -0.258 4.092 4.350 0.000 0.000 0.265 29 T C 1.981 176.737 174.700 0.093 0.000 1.039 29 T CA 1.820 64.004 62.100 0.140 0.000 1.150 29 T CB -0.594 68.407 68.868 0.222 0.000 0.864 29 T HN 0.621 nan 8.240 nan 0.000 0.427 30 C N 1.291 120.609 119.300 0.030 0.000 2.413 30 C HA -0.048 4.412 4.460 0.000 0.000 0.278 30 C C 2.655 177.673 174.990 0.048 0.000 1.224 30 C CA 0.764 59.749 59.018 -0.054 0.000 1.732 30 C CB -1.511 26.140 27.740 -0.149 0.000 2.050 30 C HN 0.561 nan 8.230 nan 0.000 0.463 31 L N 0.953 122.237 121.223 0.101 0.000 2.046 31 L HA 0.005 4.345 4.340 0.000 0.000 0.208 31 L C 2.896 179.846 176.870 0.133 0.000 1.077 31 L CA 1.795 56.715 54.840 0.133 0.000 0.747 31 L CB -1.120 41.035 42.059 0.161 0.000 0.896 31 L HN 0.609 nan 8.230 nan 0.000 0.432 32 G N -0.465 108.426 108.800 0.152 0.000 2.418 32 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 32 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 32 G C 1.208 176.201 174.900 0.156 0.000 1.158 32 G CA 1.099 46.299 45.100 0.167 0.000 0.771 32 G HN 0.365 nan 8.290 nan 0.000 0.545 33 D N 0.029 120.525 120.400 0.160 0.000 2.117 33 D HA -0.133 4.507 4.640 0.000 0.000 0.197 33 D C 2.843 179.189 176.300 0.078 0.000 0.987 33 D CA 1.689 55.780 54.000 0.151 0.000 0.829 33 D CB -0.127 40.756 40.800 0.137 0.000 0.961 33 D HN 0.250 nan 8.370 nan 0.000 0.460 34 V N -1.884 118.083 119.914 0.087 0.000 2.427 34 V HA -0.106 4.014 4.120 0.000 0.000 0.248 34 V C 2.142 178.267 176.094 0.052 0.000 1.051 34 V CA 1.875 64.227 62.300 0.087 0.000 1.048 34 V CB -0.738 31.161 31.823 0.127 0.000 0.666 34 V HN 0.043 nan 8.190 nan 0.000 0.456 35 S N 0.455 116.189 115.700 0.056 0.000 2.423 35 S HA -0.118 4.352 4.470 0.000 0.000 0.231 35 S C 2.013 176.621 174.600 0.012 0.000 1.014 35 S CA 1.738 59.962 58.200 0.040 0.000 0.965 35 S CB -0.505 62.731 63.200 0.060 0.000 0.785 35 S HN 0.795 nan 8.310 nan 0.000 0.495 36 R N 1.958 122.455 120.500 -0.006 0.000 2.081 36 R HA -0.135 4.206 4.340 0.000 0.000 0.235 36 R C 0.445 176.706 176.300 -0.066 0.000 1.131 36 R CA 2.044 58.103 56.100 -0.068 0.000 0.960 36 R CB -0.266 29.929 30.300 -0.174 0.000 0.856 36 R HN 0.441 nan 8.270 nan 0.000 0.436 37 D N -2.042 118.334 120.400 -0.040 0.000 2.427 37 D HA 0.264 4.904 4.640 0.000 0.000 0.224 37 D C 0.790 177.084 176.300 -0.011 0.000 1.157 37 D CA 0.331 54.316 54.000 -0.026 0.000 0.828 37 D CB 1.185 41.974 40.800 -0.019 0.000 0.974 37 D HN 0.425 nan 8.370 nan 0.000 0.498 38 G N -0.305 108.488 108.800 -0.010 0.000 2.339 38 G HA2 -0.278 3.682 3.960 0.000 0.000 0.209 38 G HA3 -0.278 3.682 3.960 0.000 0.000 0.209 38 G C 0.321 175.214 174.900 -0.013 0.000 1.015 38 G CA -0.167 44.925 45.100 -0.012 0.000 0.635 38 G HN 0.318 nan 8.290 nan 0.000 0.499 39 V N 4.134 124.046 119.914 -0.005 0.000 2.359 39 V HA 0.230 4.350 4.120 0.000 0.000 0.248 39 V C 2.166 178.264 176.094 0.006 0.000 1.091 39 V CA 0.803 63.098 62.300 -0.008 0.000 1.103 39 V CB -0.412 31.409 31.823 -0.003 0.000 1.176 39 V HN 0.587 nan 8.190 nan 0.000 0.488 40 I N 2.328 122.892 120.570 -0.009 0.000 2.226 40 I HA -0.045 4.125 4.170 0.000 0.000 0.245 40 I C 0.939 177.069 176.117 0.023 0.000 1.100 40 I CA 1.134 62.435 61.300 0.001 0.000 1.374 40 I CB -0.301 37.686 38.000 -0.021 0.000 1.057 40 I HN 0.755 nan 8.210 nan 0.000 0.413 41 E N 0.472 120.682 120.200 0.016 0.000 2.331 41 E HA 0.666 5.016 4.350 0.000 0.000 0.275 41 E C -1.370 175.299 176.600 0.115 0.000 0.895 41 E CA -1.070 55.374 56.400 0.073 0.000 0.753 41 E CB 2.395 32.136 29.700 0.068 0.000 1.216 41 E HN -0.059 nan 8.360 nan 0.000 0.434 42 V N 1.909 121.925 119.914 0.169 0.000 2.483 42 V HA 0.320 4.440 4.120 0.000 0.000 0.295 42 V C 0.380 176.594 176.094 0.201 0.000 1.035 42 V CA -0.673 61.711 62.300 0.141 0.000 0.896 42 V CB 1.486 33.366 31.823 0.096 0.000 0.986 42 V HN 0.852 nan 8.190 nan 0.000 0.447 43 S N 3.315 119.074 115.700 0.098 0.000 2.579 43 S HA 0.246 4.716 4.470 0.000 0.000 0.275 43 S C 1.460 176.034 174.600 -0.043 0.000 1.345 43 S CA 0.141 58.223 58.200 -0.197 0.000 1.031 43 S CB 1.297 64.344 63.200 -0.256 0.000 0.892 43 S HN 1.087 nan 8.310 nan 0.000 0.529 44 G N 0.898 109.664 108.800 -0.057 0.000 2.422 44 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 44 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 44 G C 1.266 176.203 174.900 0.062 0.000 1.146 44 G CA 0.725 45.906 45.100 0.135 0.000 0.769 44 G HN 0.786 nan 8.290 nan 0.000 0.547 45 V N 0.946 120.860 119.914 0.000 0.000 2.453 45 V HA 0.114 4.234 4.120 0.000 0.000 0.247 45 V C 3.082 179.241 176.094 0.108 0.000 1.048 45 V CA 2.227 64.551 62.300 0.039 0.000 1.049 45 V CB -0.345 31.484 31.823 0.011 0.000 0.672 45 V HN 0.411 nan 8.190 nan 0.000 0.457 46 A N -0.490 122.366 122.820 0.060 0.000 1.930 46 A HA -0.108 4.212 4.320 0.000 0.000 0.217 46 A C 2.067 179.794 177.584 0.238 0.000 1.175 46 A CA 1.862 53.941 52.037 0.070 0.000 0.627 46 A CB -0.611 18.204 19.000 -0.308 0.000 0.815 46 A HN 0.497 nan 8.150 nan 0.000 0.443 47 L N -0.426 120.904 121.223 0.178 0.000 2.093 47 L HA -0.060 4.280 4.340 0.000 0.000 0.208 47 L C 2.698 179.748 176.870 0.301 0.000 1.085 47 L CA 2.204 57.204 54.840 0.267 0.000 0.755 47 L CB -0.698 41.477 42.059 0.193 0.000 0.904 47 L HN 0.367 nan 8.230 nan 0.000 0.435 48 S N -1.332 114.483 115.700 0.192 0.000 2.382 48 S HA -0.161 4.309 4.470 0.000 0.000 0.228 48 S C 2.231 176.914 174.600 0.137 0.000 1.027 48 S CA 1.469 59.748 58.200 0.133 0.000 0.991 48 S CB -0.290 62.961 63.200 0.086 0.000 0.823 48 S HN 0.736 nan 8.310 nan 0.000 0.469 49 S N 0.394 116.213 115.700 0.198 0.000 2.406 49 S HA -0.066 4.404 4.470 0.000 0.000 0.228 49 S C 1.669 176.358 174.600 0.148 0.000 1.020 49 S CA 0.911 59.197 58.200 0.143 0.000 0.965 49 S CB -0.824 62.470 63.200 0.157 0.000 0.798 49 S HN 0.617 nan 8.310 nan 0.000 0.488 50 F N 3.038 123.082 119.950 0.156 0.000 2.113 50 F HA 0.041 4.568 4.527 0.000 0.000 0.297 50 F C 2.124 177.992 175.800 0.114 0.000 1.103 50 F CA 1.116 59.233 58.000 0.197 0.000 1.248 50 F CB -0.732 38.508 39.000 0.399 0.000 0.999 50 F HN 0.065 nan 8.300 nan 0.000 0.475 51 V N 0.810 120.634 119.914 -0.150 0.000 2.407 51 V HA -0.285 3.835 4.120 0.000 0.000 0.248 51 V C 2.340 178.319 176.094 -0.190 0.000 1.055 51 V CA 2.327 64.469 62.300 -0.263 0.000 1.049 51 V CB -0.740 31.043 31.823 -0.066 0.000 0.662 51 V HN 0.390 nan 8.190 nan 0.000 0.455 52 E N -0.661 119.484 120.200 -0.092 0.000 2.072 52 E HA -0.113 4.237 4.350 0.000 0.000 0.191 52 E C 1.611 178.155 176.600 -0.094 0.000 0.985 52 E CA 0.313 56.670 56.400 -0.072 0.000 0.801 52 E CB 0.024 29.705 29.700 -0.031 0.000 0.750 52 E HN 0.305 nan 8.360 nan 0.000 0.452 56 L N 0.457 121.621 121.223 -0.098 0.000 2.365 56 L HA 0.646 4.986 4.340 0.000 0.000 0.267 56 L C 0.176 177.011 176.870 -0.059 0.000 1.033 56 L CA -1.184 53.608 54.840 -0.080 0.000 0.802 56 L CB 0.998 42.997 42.059 -0.100 0.000 1.267 56 L HN -0.119 nan 8.230 nan 0.000 0.457 57 Q N 0.862 120.637 119.800 -0.042 0.000 2.259 57 Q HA 0.237 4.577 4.340 0.000 0.000 0.246 57 Q C -1.759 174.230 176.000 -0.019 0.000 0.920 57 Q CA -1.861 53.926 55.803 -0.027 0.000 0.895 57 Q CB 1.316 30.043 28.738 -0.019 0.000 1.220 57 Q HN 0.265 nan 8.270 nan 0.000 0.439 58 P HA -0.153 nan 4.420 nan 0.000 0.223 58 P C 1.020 178.322 177.300 0.003 0.000 1.151 58 P CA 0.948 64.049 63.100 0.002 0.000 0.787 58 P CB 0.465 32.170 31.700 0.009 0.000 0.788 59 Q N 1.023 120.823 119.800 -0.000 0.000 2.084 59 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 59 Q C 1.024 177.026 176.000 0.003 0.000 0.978 59 Q CA 1.256 57.059 55.803 0.000 0.000 0.844 59 Q CB -1.277 27.458 28.738 -0.004 0.000 0.898 59 Q HN 0.143 nan 8.270 nan 0.000 0.426 63 V N -0.338 119.604 119.914 0.047 0.000 2.490 63 V HA 0.026 4.146 4.120 0.000 0.000 0.250 63 V C 2.023 178.178 176.094 0.103 0.000 1.061 63 V CA 2.166 64.503 62.300 0.061 0.000 1.064 63 V CB -0.660 31.180 31.823 0.028 0.000 0.670 63 V HN 0.333 nan 8.190 nan 0.000 0.461 64 A N 0.623 123.502 122.820 0.098 0.000 1.897 64 A HA 0.071 4.391 4.320 0.000 0.000 0.215 64 A C 2.224 179.876 177.584 0.113 0.000 1.181 64 A CA 1.878 53.996 52.037 0.135 0.000 0.620 64 A CB -0.623 18.456 19.000 0.133 0.000 0.821 64 A HN 0.564 nan 8.150 nan 0.000 0.443 65 L N -1.335 119.930 121.223 0.070 0.000 2.141 65 L HA -0.167 4.173 4.340 0.000 0.000 0.209 65 L C 2.690 179.605 176.870 0.075 0.000 1.094 65 L CA 1.376 56.238 54.840 0.038 0.000 0.763 65 L CB -0.584 41.427 42.059 -0.080 0.000 0.908 65 L HN 0.589 nan 8.230 nan 0.000 0.437 66 H N 0.590 119.673 119.070 0.023 0.000 2.326 66 H HA -0.160 4.396 4.556 0.000 0.000 0.301 66 H C 2.409 177.748 175.328 0.019 0.000 1.081 66 H CA 1.628 57.692 56.048 0.026 0.000 1.334 66 H CB 0.174 29.947 29.762 0.018 0.000 1.385 66 H HN 0.201 nan 8.280 nan 0.000 0.504 67 R N 0.564 121.131 120.500 0.112 0.000 2.080 67 R HA -0.125 4.215 4.340 0.000 0.000 0.236 67 R C 2.707 178.979 176.300 -0.047 0.000 1.137 67 R CA 1.616 57.720 56.100 0.007 0.000 0.943 67 R CB -0.355 29.912 30.300 -0.055 0.000 0.846 67 R HN 0.331 nan 8.270 nan 0.000 0.431 68 L N 0.553 121.780 121.223 0.006 0.000 2.131 68 L HA -0.169 4.171 4.340 0.000 0.000 0.210 68 L C 2.565 179.502 176.870 0.113 0.000 1.092 68 L CA 1.394 56.288 54.840 0.090 0.000 0.759 68 L CB -0.316 41.833 42.059 0.149 0.000 0.903 68 L HN 0.216 nan 8.230 nan 0.000 0.435 69 K N 0.150 120.563 120.400 0.021 0.000 1.973 69 K HA -0.175 4.145 4.320 0.000 0.000 0.210 69 K C 2.647 179.220 176.600 -0.045 0.000 1.045 69 K CA 1.834 58.115 56.287 -0.009 0.000 0.937 69 K CB -0.324 32.133 32.500 -0.071 0.000 0.721 69 K HN 0.221 nan 8.250 nan 0.000 0.438 70 R N 1.734 122.149 120.500 -0.141 0.000 2.127 70 R HA -0.150 4.190 4.340 0.000 0.000 0.238 70 R C 1.448 177.730 176.300 -0.030 0.000 1.134 70 R CA 2.258 58.292 56.100 -0.111 0.000 0.975 70 R CB -1.305 28.900 30.300 -0.159 0.000 0.865 70 R HN 0.257 nan 8.270 nan 0.000 0.447 71 D N -0.935 119.477 120.400 0.020 0.000 2.336 71 D HA 0.170 4.810 4.640 0.000 0.000 0.229 71 D C 1.119 177.482 176.300 0.105 0.000 1.061 71 D CA 0.861 54.919 54.000 0.097 0.000 0.875 71 D CB -0.013 40.885 40.800 0.164 0.000 0.904 71 D HN 0.647 nan 8.370 nan 0.000 0.525 72 G N 0.198 109.025 108.800 0.046 0.000 2.249 72 G HA2 -0.303 3.657 3.960 0.000 0.000 0.273 72 G HA3 -0.303 3.657 3.960 0.000 0.000 0.273 72 G C 0.687 175.534 174.900 -0.088 0.000 1.036 72 G CA 0.359 45.440 45.100 -0.032 0.000 0.824 72 G HN 0.359 nan 8.290 nan 0.000 0.504 73 W N -1.538 119.766 121.300 0.007 0.000 2.630 73 W HA 0.564 5.224 4.660 0.000 0.000 0.271 73 W C 1.305 177.860 176.519 0.060 0.000 1.244 73 W CA 0.700 58.070 57.345 0.041 0.000 1.353 73 W CB 0.529 30.024 29.460 0.058 0.000 1.080 73 W HN 0.273 nan 8.180 nan 0.000 0.594 74 V N 0.797 120.872 119.914 0.268 0.000 2.769 74 V HA 0.389 4.509 4.120 0.000 0.000 0.312 74 V C -0.836 175.343 176.094 0.142 0.000 1.061 74 V CA -0.856 61.567 62.300 0.205 0.000 0.931 74 V CB 2.098 34.050 31.823 0.215 0.000 1.010 74 V HN -0.172 nan 8.190 nan 0.000 0.433 75 E N 2.197 122.479 120.200 0.136 0.000 2.238 75 E HA 0.658 5.008 4.350 0.000 0.000 0.267 75 E C -1.371 175.307 176.600 0.129 0.000 0.887 75 E CA -0.495 55.967 56.400 0.103 0.000 0.769 75 E CB 2.242 31.981 29.700 0.065 0.000 1.187 75 E HN 0.620 nan 8.360 nan 0.000 0.416 76 S N 1.616 117.379 115.700 0.104 0.000 2.521 76 S HA 0.481 4.951 4.470 0.000 0.000 0.295 76 S C -0.693 173.926 174.600 0.031 0.000 1.098 76 S CA -0.727 57.520 58.200 0.077 0.000 0.999 76 S CB 1.582 64.881 63.200 0.164 0.000 1.034 76 S HN 0.333 nan 8.310 nan 0.000 0.483 77 R N 0.947 121.449 120.500 0.004 0.000 2.664 77 R HA 0.603 4.943 4.340 0.000 0.000 0.286 77 R C -0.871 175.457 176.300 0.046 0.000 0.967 77 R CA -0.906 55.222 56.100 0.047 0.000 0.933 77 R CB 1.186 31.544 30.300 0.098 0.000 1.146 77 R HN 0.349 nan 8.270 nan 0.000 0.468 78 R N 3.323 123.859 120.500 0.061 0.000 2.513 78 R HA 0.283 4.623 4.340 0.000 0.000 0.283 78 R C -1.363 174.982 176.300 0.075 0.000 1.535 78 R CA -0.221 55.907 56.100 0.045 0.000 1.315 78 R CB 0.362 30.677 30.300 0.025 0.000 1.163 78 R HN 0.442 nan 8.270 nan 0.000 0.573 79 L N 3.953 125.262 121.223 0.144 0.000 2.315 79 L HA 0.531 4.871 4.340 0.000 0.000 0.278 79 L C 1.239 178.171 176.870 0.104 0.000 1.088 79 L CA 0.047 54.972 54.840 0.140 0.000 0.899 79 L CB 0.660 42.841 42.059 0.204 0.000 1.277 79 L HN 0.855 nan 8.230 nan 0.000 0.431 80 G N 1.918 110.752 108.800 0.057 0.000 2.536 80 G HA2 -0.415 3.545 3.960 0.000 0.000 0.277 80 G HA3 -0.415 3.545 3.960 0.000 0.000 0.277 80 G C 0.840 175.752 174.900 0.020 0.000 1.155 80 G CA 0.515 45.637 45.100 0.036 0.000 0.960 80 G HN 0.591 nan 8.290 nan 0.000 0.544 81 R N -0.399 120.106 120.500 0.009 0.000 2.300 81 R HA 0.675 5.015 4.340 0.000 0.000 0.199 81 R C 1.201 177.473 176.300 -0.045 0.000 0.920 81 R CA 1.688 57.783 56.100 -0.009 0.000 1.046 81 R CB -0.315 29.982 30.300 -0.005 0.000 0.984 81 R HN 1.478 nan 8.270 nan 0.000 0.493 82 V N 0.560 120.428 119.914 -0.076 0.000 2.439 82 V HA 0.692 4.812 4.120 0.000 0.000 0.282 82 V C 0.754 176.644 176.094 -0.340 0.000 1.039 82 V CA -1.080 61.077 62.300 -0.238 0.000 0.913 82 V CB 1.467 33.103 31.823 -0.311 0.000 0.983 82 V HN 0.387 nan 8.190 nan 0.000 0.460 83 G N 3.014 111.561 108.800 -0.422 0.000 2.348 83 G HA2 0.659 4.619 3.960 0.000 0.000 0.312 83 G HA3 0.659 4.619 3.960 0.000 0.000 0.312 83 G C -1.280 173.113 174.900 -0.845 0.000 1.126 83 G CA -0.263 44.580 45.100 -0.427 0.000 0.865 83 G HN 0.423 nan 8.290 nan 0.000 0.474 84 F N 1.876 121.539 119.950 -0.479 0.000 2.477 84 F HA 0.383 4.910 4.527 0.000 0.000 0.335 84 F C 0.333 175.805 175.800 -0.547 0.000 1.130 84 F CA -0.805 56.942 58.000 -0.421 0.000 0.948 84 F CB 1.874 40.764 39.000 -0.184 0.000 1.154 84 F HN 0.351 nan 8.300 nan 0.000 0.439 85 H N 3.086 122.265 119.070 0.182 0.000 2.492 85 H HA 0.778 5.334 4.556 0.000 0.000 0.345 85 H C -0.420 174.987 175.328 0.132 0.000 1.136 85 H CA -0.909 55.219 56.048 0.134 0.000 1.202 85 H CB 2.369 32.195 29.762 0.106 0.000 1.524 85 H HN 0.727 nan 8.280 nan 0.000 0.506 86 R N 1.547 122.176 120.500 0.215 0.000 2.710 86 R HA 0.438 4.778 4.340 0.000 0.000 0.270 86 R C -1.442 174.953 176.300 0.159 0.000 1.021 86 R CA -0.924 55.270 56.100 0.158 0.000 0.889 86 R CB 1.205 31.566 30.300 0.102 0.000 1.243 86 R HN 0.346 nan 8.270 nan 0.000 0.464 87 L N 2.398 123.712 121.223 0.151 0.000 2.426 87 L HA 0.185 4.525 4.340 0.000 0.000 0.271 87 L C 0.629 177.563 176.870 0.106 0.000 1.169 87 L CA -0.296 54.642 54.840 0.164 0.000 0.836 87 L CB 1.223 43.390 42.059 0.179 0.000 1.112 87 L HN 0.917 nan 8.230 nan 0.000 0.465 88 S N 0.500 116.251 115.700 0.085 0.000 2.589 88 S HA 0.039 4.509 4.470 0.000 0.000 0.265 88 S C 0.595 175.190 174.600 -0.008 0.000 1.342 88 S CA -0.831 57.382 58.200 0.023 0.000 1.005 88 S CB 0.970 64.160 63.200 -0.016 0.000 0.909 88 S HN 0.577 nan 8.310 nan 0.000 0.555 89 D N 1.463 121.850 120.400 -0.022 0.000 2.133 89 D HA -0.090 4.550 4.640 0.000 0.000 0.195 89 D C 1.949 178.215 176.300 -0.056 0.000 0.997 89 D CA 1.668 55.650 54.000 -0.029 0.000 0.840 89 D CB -0.684 40.099 40.800 -0.028 0.000 0.947 89 D HN 0.524 nan 8.370 nan 0.000 0.452 90 S N -0.252 115.386 115.700 -0.103 0.000 2.406 90 S HA -0.027 4.443 4.470 0.000 0.000 0.228 90 S C 2.016 176.489 174.600 -0.212 0.000 1.020 90 S CA 0.850 58.956 58.200 -0.156 0.000 0.965 90 S CB -0.063 63.015 63.200 -0.202 0.000 0.798 90 S HN 0.372 nan 8.310 nan 0.000 0.488 91 A N 1.278 123.960 122.820 -0.230 0.000 1.898 91 A HA 0.034 4.354 4.320 0.000 0.000 0.216 91 A C 2.050 179.641 177.584 0.011 0.000 1.181 91 A CA 1.016 52.942 52.037 -0.185 0.000 0.620 91 A CB -0.628 18.377 19.000 0.007 0.000 0.819 91 A HN 0.453 nan 8.150 nan 0.000 0.442 92 L N -0.043 121.194 121.223 0.023 0.000 2.017 92 L HA -0.182 4.158 4.340 0.000 0.000 0.208 92 L C 3.071 179.963 176.870 0.037 0.000 1.073 92 L CA 1.942 56.812 54.840 0.051 0.000 0.745 92 L CB -1.005 41.077 42.059 0.038 0.000 0.894 92 L HN 0.642 nan 8.230 nan 0.000 0.432 93 T N -3.279 111.277 114.554 0.003 0.000 2.788 93 T HA -0.284 4.066 4.350 0.000 0.000 0.268 93 T C 1.809 176.517 174.700 0.013 0.000 1.044 93 T CA 1.386 63.488 62.100 0.003 0.000 1.139 93 T CB -0.291 68.567 68.868 -0.016 0.000 0.867 93 T HN 0.332 nan 8.240 nan 0.000 0.454 94 Q N 0.431 120.232 119.800 0.002 0.000 2.119 94 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 94 Q C 2.357 178.412 176.000 0.091 0.000 0.972 94 Q CA 1.646 57.466 55.803 0.028 0.000 0.847 94 Q CB -0.301 28.427 28.738 -0.016 0.000 0.903 94 Q HN 0.575 nan 8.270 nan 0.000 0.433 95 T N 0.096 114.722 114.554 0.120 0.000 2.777 95 T HA -0.105 4.245 4.350 0.000 0.000 0.266 95 T C 1.688 176.472 174.700 0.140 0.000 1.040 95 T CA 1.027 63.223 62.100 0.160 0.000 1.141 95 T CB -0.110 68.867 68.868 0.183 0.000 0.868 95 T HN 0.233 nan 8.240 nan 0.000 0.444 96 R N 0.477 121.038 120.500 0.101 0.000 2.148 96 R HA 0.083 4.423 4.340 0.000 0.000 0.227 96 R C 2.483 178.831 176.300 0.079 0.000 1.103 96 R CA 0.947 57.098 56.100 0.085 0.000 0.983 96 R CB -0.245 30.087 30.300 0.053 0.000 0.874 96 R HN 0.342 nan 8.270 nan 0.000 0.451 97 A N 0.215 123.075 122.820 0.068 0.000 2.121 97 A HA -0.075 4.245 4.320 0.000 0.000 0.218 97 A C 1.766 179.388 177.584 0.063 0.000 1.154 97 A CA 1.422 53.491 52.037 0.054 0.000 0.679 97 A CB 0.019 19.044 19.000 0.042 0.000 0.795 97 A HN 0.283 nan 8.150 nan 0.000 0.458 98 V N -4.741 115.223 119.914 0.084 0.000 3.528 98 V HA 0.545 4.665 4.120 0.000 0.000 0.294 98 V C 1.886 178.051 176.094 0.119 0.000 1.404 98 V CA 0.457 62.803 62.300 0.077 0.000 1.065 98 V CB -0.707 31.148 31.823 0.054 0.000 0.904 98 V HN 0.372 nan 8.190 nan 0.000 0.435 99 A N 2.224 125.151 122.820 0.179 0.000 1.884 99 A HA -0.088 4.232 4.320 0.000 0.000 0.219 99 A C 2.319 180.078 177.584 0.291 0.000 1.197 99 A CA 2.579 54.803 52.037 0.311 0.000 0.637 99 A CB -1.426 17.702 19.000 0.213 0.000 0.827 99 A HN 0.807 nan 8.150 nan 0.000 0.450 100 G N -0.969 107.933 108.800 0.169 0.000 2.432 100 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 100 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 100 G C 1.675 176.647 174.900 0.121 0.000 1.135 100 G CA 1.294 46.475 45.100 0.135 0.000 0.767 100 G HN 0.539 nan 8.290 nan 0.000 0.550 101 R N 0.508 121.060 120.500 0.086 0.000 2.075 101 R HA 0.104 4.444 4.340 0.000 0.000 0.232 101 R C 2.344 178.668 176.300 0.039 0.000 1.126 101 R CA 1.220 57.344 56.100 0.040 0.000 0.963 101 R CB -0.557 29.738 30.300 -0.007 0.000 0.858 101 R HN 0.453 nan 8.270 nan 0.000 0.435 102 I N -1.364 119.220 120.570 0.023 0.000 2.260 102 I HA -0.132 4.038 4.170 0.000 0.000 0.237 102 I C 1.521 177.731 176.117 0.154 0.000 1.075 102 I CA 1.029 62.305 61.300 -0.041 0.000 1.376 102 I CB -0.289 37.510 38.000 -0.335 0.000 1.107 102 I HN 0.068 nan 8.210 nan 0.000 0.420 103 Y N 1.158 121.601 120.300 0.239 0.000 2.490 103 Y HA 0.241 4.791 4.550 0.000 0.000 0.285 103 Y C 1.864 177.848 175.900 0.140 0.000 1.117 103 Y CA -0.058 58.161 58.100 0.199 0.000 1.262 103 Y CB -0.968 37.577 38.460 0.143 0.000 1.043 103 Y HN 0.027 nan 8.280 nan 0.000 0.553 104 G N 1.642 110.593 108.800 0.253 0.000 2.732 104 G HA2 0.066 4.026 3.960 0.000 0.000 0.244 104 G HA3 0.066 4.026 3.960 0.000 0.000 0.244 104 G C -1.422 173.520 174.900 0.070 0.000 1.226 104 G CA -0.742 44.440 45.100 0.137 0.000 0.860 104 G HN 0.072 nan 8.290 nan 0.000 0.583 105 P HA 0.134 nan 4.420 nan 0.000 0.237 105 P C 0.907 178.198 177.300 -0.015 0.000 1.178 105 P CA 1.175 64.242 63.100 -0.055 0.000 0.766 105 P CB 0.041 31.700 31.700 -0.068 0.000 0.876 106 G N -0.181 108.637 108.800 0.031 0.000 2.662 106 G HA2 0.006 3.966 3.960 0.000 0.000 0.686 106 G HA3 0.006 3.966 3.960 0.000 0.000 0.686 106 G C 0.678 175.590 174.900 0.020 0.000 1.271 106 G CA -0.402 44.721 45.100 0.040 0.000 0.816 106 G HN 0.204 nan 8.290 nan 0.000 0.608 107 A N 0.283 123.116 122.820 0.021 0.000 2.167 107 A HA 0.562 4.882 4.320 0.000 0.000 0.214 107 A C 2.801 180.393 177.584 0.013 0.000 1.151 107 A CA 2.135 54.183 52.037 0.019 0.000 0.735 107 A CB -0.877 18.139 19.000 0.026 0.000 0.802 107 A HN 3.010 nan 8.150 nan 0.000 0.467 108 G N 0.167 108.969 108.800 0.003 0.000 2.611 108 G HA2 -0.281 3.679 3.960 0.000 0.000 0.301 108 G HA3 -0.281 3.679 3.960 0.000 0.000 0.301 108 G C -2.142 172.763 174.900 0.008 0.000 1.233 108 G CA 0.222 45.321 45.100 -0.002 0.000 0.993 108 G HN 0.570 nan 8.290 nan 0.000 0.553 109 P HA 0.595 nan 4.420 nan 0.000 0.241 109 P C -0.235 177.082 177.300 0.029 0.000 1.780 109 P CA 0.535 63.648 63.100 0.022 0.000 1.111 109 P CB 0.550 32.257 31.700 0.012 0.000 1.852 110 A N 5.295 128.143 122.820 0.046 0.000 2.327 110 A HA 0.641 4.961 4.320 0.000 0.000 0.283 110 A C -2.037 175.597 177.584 0.084 0.000 1.127 110 A CA -1.434 50.636 52.037 0.055 0.000 0.810 110 A CB -0.249 18.787 19.000 0.060 0.000 1.066 110 A HN 0.289 nan 8.150 nan 0.000 0.492 111 P HA 0.324 nan 4.420 nan 0.000 0.277 111 P C -0.626 176.755 177.300 0.136 0.000 1.240 111 P CA -0.221 62.889 63.100 0.016 0.000 0.798 111 P CB 0.665 32.345 31.700 -0.033 0.000 0.979 112 W N 1.534 122.821 121.300 -0.022 0.000 2.736 112 W HA 0.610 5.270 4.660 0.000 0.000 0.355 112 W C -1.479 174.968 176.519 -0.119 0.000 1.102 112 W CA -0.723 56.624 57.345 0.005 0.000 1.164 112 W CB 0.538 29.989 29.460 -0.014 0.000 1.422 112 W HN 0.422 nan 8.180 nan 0.000 0.572 113 H N 0.320 119.612 119.070 0.371 0.000 2.977 113 H HA 0.569 5.125 4.556 0.000 0.000 0.350 113 H C -1.351 174.231 175.328 0.423 0.000 1.238 113 H CA -0.829 55.362 56.048 0.237 0.000 1.124 113 H CB 2.498 32.317 29.762 0.095 0.000 1.866 113 H HN 0.387 nan 8.280 nan 0.000 0.550 114 L N 1.262 122.772 121.223 0.478 0.000 2.322 114 L HA 0.809 5.149 4.340 0.000 0.000 0.281 114 L C -0.957 176.154 176.870 0.402 0.000 1.014 114 L CA -0.391 54.716 54.840 0.445 0.000 0.815 114 L CB 1.142 43.471 42.059 0.451 0.000 1.247 114 L HN 0.732 nan 8.230 nan 0.000 0.421 115 A N 3.492 126.539 122.820 0.379 0.000 2.330 115 A HA 0.859 5.179 4.320 0.000 0.000 0.313 115 A C -0.169 177.536 177.584 0.202 0.000 1.124 115 A CA 0.047 52.299 52.037 0.360 0.000 0.774 115 A CB 1.097 20.294 19.000 0.329 0.000 1.198 115 A HN 0.860 nan 8.150 nan 0.000 0.465 119 P HA -0.094 nan 4.420 nan 0.000 0.219 119 P C 0.938 178.183 177.300 -0.091 0.000 1.150 119 P CA 1.315 64.351 63.100 -0.106 0.000 0.814 119 P CB 0.149 31.811 31.700 -0.064 0.000 0.787 120 D N 0.156 120.505 120.400 -0.086 0.000 2.178 120 D HA -0.072 4.568 4.640 0.000 0.000 0.202 120 D C 0.702 176.963 176.300 -0.065 0.000 0.974 120 D CA 0.441 54.404 54.000 -0.062 0.000 0.841 120 D CB -0.405 40.367 40.800 -0.048 0.000 0.953 120 D HN 0.075 nan 8.370 nan 0.000 0.478 121 A N 2.385 125.145 122.820 -0.100 0.000 2.415 121 A HA 0.322 4.642 4.320 0.000 0.000 0.309 121 A C -1.227 176.302 177.584 -0.091 0.000 1.356 121 A CA -1.133 50.851 52.037 -0.089 0.000 0.998 121 A CB 0.791 19.723 19.000 -0.113 0.000 1.145 121 A HN 0.067 nan 8.150 nan 0.000 0.545 122 P HA -0.043 nan 4.420 nan 0.000 0.216 122 P C 0.254 177.546 177.300 -0.013 0.000 1.156 122 P CA 0.954 64.033 63.100 -0.035 0.000 0.855 122 P CB 0.215 31.904 31.700 -0.018 0.000 0.786 123 D N -0.029 120.377 120.400 0.011 0.000 3.134 123 D HA 0.202 4.842 4.640 0.000 0.000 0.248 123 D C 1.647 177.995 176.300 0.079 0.000 1.273 123 D CA -0.312 53.712 54.000 0.041 0.000 0.904 123 D CB -0.795 40.028 40.800 0.039 0.000 1.089 123 D HN 0.015 nan 8.370 nan 0.000 0.478 124 G N 0.234 109.082 108.800 0.081 0.000 2.442 124 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 124 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 124 G C 1.575 176.732 174.900 0.427 0.000 1.141 124 G CA 0.315 45.544 45.100 0.214 0.000 0.763 124 G HN 0.477 nan 8.290 nan 0.000 0.554 125 L N 1.571 122.975 121.223 0.302 0.000 2.187 125 L HA -0.135 4.205 4.340 0.000 0.000 0.213 125 L C 3.255 180.197 176.870 0.120 0.000 1.100 125 L CA 1.421 56.392 54.840 0.219 0.000 0.765 125 L CB -0.339 41.812 42.059 0.153 0.000 0.904 125 L HN 0.470 nan 8.230 nan 0.000 0.437 126 S N -0.098 115.668 115.700 0.110 0.000 2.406 126 S HA -0.108 4.362 4.470 0.000 0.000 0.228 126 S C 1.847 176.486 174.600 0.064 0.000 1.020 126 S CA 0.610 58.852 58.200 0.070 0.000 0.965 126 S CB -0.512 62.724 63.200 0.060 0.000 0.798 126 S HN 0.400 nan 8.310 nan 0.000 0.488 127 L N 0.754 122.042 121.223 0.108 0.000 2.456 127 L HA 0.216 4.556 4.340 0.000 0.000 0.224 127 L C 0.474 177.352 176.870 0.013 0.000 1.148 127 L CA 0.310 55.209 54.840 0.099 0.000 0.825 127 L CB -0.495 41.688 42.059 0.206 0.000 0.937 127 L HN 0.286 nan 8.230 nan 0.000 0.450 128 L N 1.045 122.243 121.223 -0.042 0.000 2.319 128 L HA 0.234 4.574 4.340 0.000 0.000 0.280 128 L C -1.782 175.029 176.870 -0.099 0.000 1.099 128 L CA -1.998 52.743 54.840 -0.166 0.000 0.828 128 L CB 0.177 42.084 42.059 -0.252 0.000 1.150 128 L HN -0.150 nan 8.230 nan 0.000 0.442 129 P HA -0.060 nan 4.420 nan 0.000 0.269 129 P C 0.222 177.491 177.300 -0.051 0.000 1.211 129 P CA -0.252 62.809 63.100 -0.066 0.000 0.781 129 P CB 0.428 32.084 31.700 -0.072 0.000 0.877 130 D N -0.263 120.119 120.400 -0.030 0.000 2.263 130 D HA -0.143 4.497 4.640 0.000 0.000 0.208 130 D C 1.131 177.420 176.300 -0.018 0.000 0.971 130 D CA 1.671 55.660 54.000 -0.018 0.000 0.867 130 D CB -1.035 39.760 40.800 -0.008 0.000 0.929 130 D HN 0.481 nan 8.370 nan 0.000 0.492 131 T N -1.260 113.278 114.554 -0.027 0.000 2.995 131 T HA 0.057 4.407 4.350 0.000 0.000 0.269 131 T C 1.215 175.897 174.700 -0.030 0.000 1.091 131 T CA 0.093 62.178 62.100 -0.025 0.000 1.128 131 T CB -0.192 68.657 68.868 -0.031 0.000 0.891 131 T HN 0.071 nan 8.240 nan 0.000 0.492 132 L N 1.688 122.884 121.223 -0.046 0.000 2.309 132 L HA 0.568 4.908 4.340 0.000 0.000 0.282 132 L C 0.144 176.994 176.870 -0.033 0.000 1.036 132 L CA -0.839 53.969 54.840 -0.052 0.000 0.806 132 L CB 1.823 43.818 42.059 -0.106 0.000 1.220 132 L HN 0.105 nan 8.230 nan 0.000 0.429 133 S N 2.298 117.992 115.700 -0.011 0.000 2.454 133 S HA 0.840 5.310 4.470 0.000 0.000 0.306 133 S C -0.687 173.920 174.600 0.012 0.000 1.100 133 S CA -0.453 57.749 58.200 0.004 0.000 1.087 133 S CB 1.450 64.660 63.200 0.016 0.000 1.019 133 S HN 0.689 nan 8.310 nan 0.000 0.480 134 A N 3.681 126.511 122.820 0.016 0.000 2.359 134 A HA 0.696 5.016 4.320 0.000 0.000 0.303 134 A C -0.478 177.133 177.584 0.046 0.000 1.066 134 A CA -0.669 51.390 52.037 0.036 0.000 0.730 134 A CB 1.601 20.620 19.000 0.032 0.000 1.211 134 A HN 0.690 nan 8.150 nan 0.000 0.439 135 T N 5.679 120.264 114.554 0.051 0.000 2.842 135 T HA 0.533 4.883 4.350 0.000 0.000 0.308 135 T C -2.728 172.015 174.700 0.072 0.000 1.041 135 T CA -1.030 61.096 62.100 0.043 0.000 0.964 135 T CB 1.091 69.963 68.868 0.007 0.000 0.972 135 T HN 0.527 nan 8.240 nan 0.000 0.460 136 P HA 0.204 nan 4.420 nan 0.000 0.268 136 P C 0.367 177.745 177.300 0.130 0.000 1.205 136 P CA -0.255 62.921 63.100 0.126 0.000 0.771 136 P CB 0.746 32.514 31.700 0.113 0.000 0.858 137 I N -0.292 120.391 120.570 0.187 0.000 4.403 137 I HA 0.262 4.432 4.170 0.000 0.000 0.331 137 I C 0.472 176.775 176.117 0.310 0.000 1.327 137 I CA -0.098 61.353 61.300 0.251 0.000 1.175 137 I CB 0.421 38.549 38.000 0.215 0.000 1.165 137 I HN 0.339 nan 8.210 nan 0.000 0.413 138 S N -0.017 115.831 115.700 0.246 0.000 2.688 138 S HA 0.515 4.985 4.470 0.000 0.000 0.275 138 S C 0.380 175.076 174.600 0.161 0.000 1.175 138 S CA -0.808 57.504 58.200 0.186 0.000 0.818 138 S CB 1.547 64.874 63.200 0.211 0.000 1.157 138 S HN 0.138 nan 8.310 nan 0.000 0.482 139 R N 0.181 120.751 120.500 0.116 0.000 2.120 139 R HA 0.137 4.477 4.340 0.000 0.000 0.234 139 R C 1.961 178.300 176.300 0.066 0.000 1.123 139 R CA 1.614 57.761 56.100 0.077 0.000 0.975 139 R CB -0.205 30.123 30.300 0.047 0.000 0.866 139 R HN 0.572 nan 8.270 nan 0.000 0.446 140 R N -1.687 118.878 120.500 0.108 0.000 2.419 140 R HA 0.198 4.538 4.340 0.000 0.000 0.235 140 R C -0.557 175.645 176.300 -0.164 0.000 0.899 140 R CA -0.151 55.919 56.100 -0.051 0.000 1.048 140 R CB 0.731 30.977 30.300 -0.090 0.000 1.182 140 R HN -0.021 nan 8.270 nan 0.000 0.544 141 F N 0.586 120.583 119.950 0.078 0.000 2.469 141 F HA 0.643 5.170 4.527 0.000 0.000 0.332 141 F C 0.083 175.982 175.800 0.165 0.000 1.103 141 F CA -1.027 57.057 58.000 0.140 0.000 0.979 141 F CB 1.907 40.994 39.000 0.145 0.000 1.137 141 F HN -0.150 nan 8.300 nan 0.000 0.463 142 A N 3.261 126.285 122.820 0.339 0.000 2.515 142 A HA 0.786 5.106 4.320 0.000 0.000 0.298 142 A C -1.493 176.230 177.584 0.231 0.000 1.059 142 A CA -0.752 51.434 52.037 0.247 0.000 0.698 142 A CB 1.240 20.370 19.000 0.217 0.000 1.289 142 A HN 0.733 nan 8.150 nan 0.000 0.404 143 L N 2.268 123.574 121.223 0.138 0.000 2.319 143 L HA 0.479 4.819 4.340 0.000 0.000 0.280 143 L C -0.227 176.726 176.870 0.139 0.000 1.099 143 L CA -0.279 54.633 54.840 0.119 0.000 0.828 143 L CB 0.655 42.668 42.059 -0.076 0.000 1.150 143 L HN 0.719 nan 8.230 nan 0.000 0.442 144 I N 0.512 121.207 120.570 0.209 0.000 2.797 144 I HA 0.729 4.899 4.170 0.000 0.000 0.307 144 I C -0.633 175.593 176.117 0.182 0.000 1.033 144 I CA -0.442 60.947 61.300 0.148 0.000 1.071 144 I CB 2.051 40.098 38.000 0.077 0.000 1.255 144 I HN 0.501 nan 8.210 nan 0.000 0.445 145 C N 3.129 122.493 119.300 0.107 0.000 2.888 145 C HA 0.984 5.444 4.460 0.000 0.000 0.308 145 C C 0.263 175.280 174.990 0.044 0.000 1.213 145 C CA 0.916 59.995 59.018 0.102 0.000 1.461 145 C CB 0.527 28.317 27.740 0.083 0.000 1.934 145 C HN 1.545 nan 8.230 nan 0.000 0.474 146 G N 4.771 113.595 108.800 0.041 0.000 2.466 146 G HA2 0.018 3.978 3.960 0.000 0.000 0.316 146 G HA3 0.018 3.978 3.960 0.000 0.000 0.316 146 G C -3.090 171.799 174.900 -0.019 0.000 1.270 146 G CA -0.624 44.479 45.100 0.006 0.000 0.982 146 G HN 0.681 nan 8.290 nan 0.000 0.506 147 P HA 0.295 nan 4.420 nan 0.000 0.265 147 P C 1.298 178.550 177.300 -0.080 0.000 1.222 147 P CA -0.089 62.982 63.100 -0.049 0.000 0.767 147 P CB 0.254 31.929 31.700 -0.041 0.000 0.801 148 L N 2.647 123.808 121.223 -0.103 0.000 2.362 148 L HA -0.153 4.187 4.340 0.000 0.000 0.219 148 L C 2.443 179.245 176.870 -0.114 0.000 1.134 148 L CA 1.043 55.796 54.840 -0.146 0.000 0.807 148 L CB -0.836 41.088 42.059 -0.226 0.000 0.927 148 L HN 0.429 nan 8.230 nan 0.000 0.447 149 E N 0.046 120.195 120.200 -0.085 0.000 2.268 149 E HA -0.229 4.121 4.350 0.000 0.000 0.195 149 E C 0.594 177.151 176.600 -0.073 0.000 0.995 149 E CA 1.319 57.680 56.400 -0.066 0.000 0.836 149 E CB -0.180 29.491 29.700 -0.049 0.000 0.763 149 E HN 0.460 nan 8.360 nan 0.000 0.491 150 D N 1.024 121.371 120.400 -0.088 0.000 2.340 150 D HA 0.062 4.702 4.640 0.000 0.000 0.220 150 D C 0.031 176.236 176.300 -0.158 0.000 1.039 150 D CA 0.137 54.075 54.000 -0.102 0.000 0.866 150 D CB 0.470 41.215 40.800 -0.092 0.000 0.913 150 D HN -0.007 nan 8.370 nan 0.000 0.523 151 V N 3.183 122.992 119.914 -0.176 0.000 2.427 151 V HA 0.148 4.268 4.120 0.000 0.000 0.268 151 V C -1.919 174.055 176.094 -0.200 0.000 1.046 151 V CA -1.467 60.675 62.300 -0.264 0.000 0.970 151 V CB 0.677 32.370 31.823 -0.216 0.000 1.001 151 V HN -0.046 nan 8.190 nan 0.000 0.476 152 P HA 0.094 nan 4.420 nan 0.000 0.267 152 P C 0.572 177.925 177.300 0.089 0.000 1.200 152 P CA -0.088 62.986 63.100 -0.044 0.000 0.772 152 P CB 0.628 32.350 31.700 0.037 0.000 0.855 153 E N 1.032 121.283 120.200 0.085 0.000 2.333 153 E HA -0.172 4.178 4.350 0.000 0.000 0.198 153 E C 0.889 177.565 176.600 0.126 0.000 1.007 153 E CA 1.144 57.596 56.400 0.086 0.000 0.845 153 E CB -0.325 29.406 29.700 0.051 0.000 0.766 153 E HN 0.569 nan 8.360 nan 0.000 0.507 154 D N -0.729 119.782 120.400 0.186 0.000 2.325 154 D HA -0.058 4.582 4.640 0.000 0.000 0.225 154 D C -0.564 175.814 176.300 0.129 0.000 1.096 154 D CA -0.208 53.873 54.000 0.134 0.000 0.844 154 D CB -0.273 40.576 40.800 0.081 0.000 0.925 154 D HN 0.064 nan 8.370 nan 0.000 0.513 155 W N 0.488 121.768 121.300 -0.033 0.000 2.570 155 W HA 0.442 5.102 4.660 0.000 0.000 0.337 155 W C -0.287 176.213 176.519 -0.032 0.000 1.067 155 W CA -1.231 56.082 57.345 -0.054 0.000 1.229 155 W CB 1.226 30.653 29.460 -0.054 0.000 1.355 155 W HN -0.197 nan 8.180 nan 0.000 0.555 156 L N 5.081 126.395 121.223 0.151 0.000 2.295 156 L HA 0.425 4.765 4.340 0.000 0.000 0.288 156 L C -0.891 176.106 176.870 0.213 0.000 1.079 156 L CA -0.368 54.562 54.840 0.151 0.000 0.830 156 L CB -0.342 41.803 42.059 0.142 0.000 1.200 156 L HN 0.326 nan 8.230 nan 0.000 0.438 157 L N 5.302 126.634 121.223 0.183 0.000 2.264 157 L HA 0.592 4.932 4.340 0.000 0.000 0.289 157 L C -0.061 176.924 176.870 0.191 0.000 1.044 157 L CA 0.493 55.440 54.840 0.178 0.000 0.807 157 L CB 1.342 43.455 42.059 0.089 0.000 1.192 157 L HN 0.759 nan 8.230 nan 0.000 0.425 158 T N 4.114 118.818 114.554 0.251 0.000 2.893 158 T HA 0.861 5.211 4.350 0.000 0.000 0.293 158 T C -0.711 174.123 174.700 0.224 0.000 1.027 158 T CA -0.140 62.094 62.100 0.222 0.000 0.988 158 T CB 1.171 70.171 68.868 0.219 0.000 1.043 158 T HN 0.839 nan 8.240 nan 0.000 0.461 159 A N 4.502 127.378 122.820 0.093 0.000 2.281 159 A HA 0.888 5.208 4.320 0.000 0.000 0.329 159 A C -2.469 174.936 177.584 -0.299 0.000 1.122 159 A CA -1.599 50.334 52.037 -0.173 0.000 0.850 159 A CB -0.051 18.871 19.000 -0.129 0.000 1.207 159 A HN 0.703 nan 8.150 nan 0.000 0.495 160 P HA 0.223 nan 4.420 nan 0.000 0.268 160 P C 0.008 177.159 177.300 -0.248 0.000 1.204 160 P CA 0.001 62.768 63.100 -0.555 0.000 0.768 160 P CB 0.736 31.815 31.700 -1.035 0.000 0.842 161 S N 0.696 116.337 115.700 -0.098 0.000 2.693 161 S HA 0.429 4.899 4.470 0.000 0.000 0.276 161 S C 1.630 176.203 174.600 -0.045 0.000 1.192 161 S CA -0.133 58.035 58.200 -0.053 0.000 0.994 161 S CB 0.883 64.078 63.200 -0.008 0.000 1.012 161 S HN 0.497 nan 8.310 nan 0.000 0.550 162 G N -0.160 108.621 108.800 -0.032 0.000 2.479 162 G HA2 -0.124 3.837 3.960 0.000 0.000 0.220 162 G HA3 -0.124 3.837 3.960 0.000 0.000 0.220 162 G C 0.703 175.601 174.900 -0.003 0.000 1.115 162 G CA 0.276 45.362 45.100 -0.023 0.000 0.757 162 G HN 0.803 nan 8.290 nan 0.000 0.560 163 R N 0.329 120.834 120.500 0.008 0.000 2.734 163 R HA 0.378 4.718 4.340 0.000 0.000 0.266 163 R C 1.321 177.643 176.300 0.036 0.000 1.044 163 R CA 0.365 56.477 56.100 0.019 0.000 1.128 163 R CB 0.208 30.522 30.300 0.023 0.000 1.010 163 R HN 0.106 nan 8.270 nan 0.000 0.461 164 G N 2.522 111.339 108.800 0.027 0.000 2.468 164 G HA2 0.224 4.184 3.960 0.000 0.000 0.264 164 G HA3 0.224 4.184 3.960 0.000 0.000 0.264 164 G C -0.591 174.318 174.900 0.016 0.000 1.460 164 G CA -0.734 44.384 45.100 0.030 0.000 1.060 164 G HN 0.455 nan 8.290 nan 0.000 0.543 165 L N 1.723 122.921 121.223 -0.041 0.000 2.309 165 L HA 0.343 4.683 4.340 0.000 0.000 0.282 165 L C -1.730 175.027 176.870 -0.190 0.000 1.036 165 L CA -1.752 52.998 54.840 -0.149 0.000 0.806 165 L CB 2.012 43.931 42.059 -0.232 0.000 1.220 165 L HN 0.354 nan 8.230 nan 0.000 0.429 166 P HA 0.036 nan 4.420 nan 0.000 0.272 166 P C 0.977 178.108 177.300 -0.282 0.000 1.223 166 P CA -0.386 62.565 63.100 -0.248 0.000 0.784 166 P CB 1.144 32.664 31.700 -0.300 0.000 0.923 167 V N 1.795 121.657 119.914 -0.087 0.000 2.317 167 V HA -0.239 3.881 4.120 0.000 0.000 0.251 167 V C 2.384 178.474 176.094 -0.006 0.000 1.065 167 V CA 2.327 64.609 62.300 -0.030 0.000 1.049 167 V CB -1.516 30.329 31.823 0.037 0.000 0.651 167 V HN 0.770 nan 8.190 nan 0.000 0.450 168 W N -0.076 121.212 121.300 -0.020 0.000 2.350 168 W HA -0.113 4.547 4.660 0.000 0.000 0.289 168 W C 1.769 178.268 176.519 -0.033 0.000 1.215 168 W CA 1.395 58.727 57.345 -0.022 0.000 1.236 168 W CB -1.338 28.111 29.460 -0.019 0.000 1.130 168 W HN 0.219 nan 8.180 nan 0.000 0.541 169 V N 1.871 121.372 119.914 -0.689 0.000 2.346 169 V HA -0.277 3.843 4.120 0.000 0.000 0.244 169 V C 2.761 178.666 176.094 -0.315 0.000 1.037 169 V CA 2.305 64.219 62.300 -0.644 0.000 1.029 169 V CB -1.105 30.176 31.823 -0.903 0.000 0.663 169 V HN 0.106 nan 8.190 nan 0.000 0.454 170 Q N -0.116 119.530 119.800 -0.257 0.000 2.152 170 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 170 Q C 2.023 177.972 176.000 -0.085 0.000 0.985 170 Q CA 2.052 57.764 55.803 -0.153 0.000 0.863 170 Q CB -0.230 28.442 28.738 -0.110 0.000 0.904 170 Q HN 0.617 nan 8.270 nan 0.000 0.422 171 D N -0.606 119.769 120.400 -0.043 0.000 2.117 171 D HA -0.133 4.507 4.640 0.000 0.000 0.197 171 D C 1.870 178.172 176.300 0.004 0.000 0.987 171 D CA 0.954 54.957 54.000 0.004 0.000 0.829 171 D CB -0.180 40.650 40.800 0.050 0.000 0.961 171 D HN 0.069 nan 8.370 nan 0.000 0.460 172 V N 1.092 121.005 119.914 -0.002 0.000 2.237 172 V HA -0.224 3.896 4.120 0.000 0.000 0.245 172 V C 2.771 178.847 176.094 -0.029 0.000 1.046 172 V CA 1.845 64.146 62.300 0.002 0.000 1.007 172 V CB -0.802 31.031 31.823 0.016 0.000 0.638 172 V HN 0.168 nan 8.190 nan 0.000 0.445 173 V N -1.735 118.134 119.914 -0.076 0.000 2.407 173 V HA -0.181 3.939 4.120 0.000 0.000 0.248 173 V C 2.256 178.328 176.094 -0.037 0.000 1.055 173 V CA 1.900 64.151 62.300 -0.081 0.000 1.049 173 V CB -1.076 30.655 31.823 -0.154 0.000 0.662 173 V HN 0.295 nan 8.190 nan 0.000 0.455 174 V N 0.687 120.584 119.914 -0.028 0.000 2.287 174 V HA -0.295 3.825 4.120 0.000 0.000 0.248 174 V C 2.704 178.809 176.094 0.019 0.000 1.053 174 V CA 2.665 64.966 62.300 0.001 0.000 1.027 174 V CB -0.592 31.230 31.823 -0.001 0.000 0.646 174 V HN 0.750 nan 8.190 nan 0.000 0.447 175 E N 0.074 120.279 120.200 0.009 0.000 2.006 175 E HA -0.179 4.171 4.350 0.000 0.000 0.192 175 E C 2.268 178.874 176.600 0.009 0.000 0.993 175 E CA 1.269 57.675 56.400 0.008 0.000 0.808 175 E CB -0.349 29.356 29.700 0.008 0.000 0.764 175 E HN 0.491 nan 8.360 nan 0.000 0.449 176 A N 0.427 123.252 122.820 0.007 0.000 1.940 176 A HA -0.108 4.212 4.320 0.000 0.000 0.219 176 A C 2.115 179.716 177.584 0.029 0.000 1.176 176 A CA 1.698 53.741 52.037 0.009 0.000 0.631 176 A CB -0.801 18.201 19.000 0.002 0.000 0.814 176 A HN 0.411 nan 8.150 nan 0.000 0.446 177 G N -2.202 106.628 108.800 0.050 0.000 3.448 177 G HA2 0.286 4.246 3.960 0.000 0.000 0.261 177 G HA3 0.286 4.246 3.960 0.000 0.000 0.261 177 G C 0.537 175.590 174.900 0.255 0.000 1.173 177 G CA 0.476 45.648 45.100 0.120 0.000 0.835 177 G HN 0.656 nan 8.290 nan 0.000 0.534 178 C N 0.364 119.752 119.300 0.146 0.000 3.943 178 C HA -0.213 4.247 4.460 0.000 0.000 0.295 178 C C 2.172 177.294 174.990 0.219 0.000 1.465 178 C CA 0.736 59.785 59.018 0.052 0.000 2.038 178 C CB -2.165 25.403 27.740 -0.286 0.000 1.299 178 C HN 0.727 nan 8.230 nan 0.000 0.709 179 E N 1.739 122.072 120.200 0.222 0.000 2.068 179 E HA -0.261 4.089 4.350 0.000 0.000 0.207 179 E C 2.076 178.774 176.600 0.163 0.000 1.032 179 E CA 2.418 58.939 56.400 0.201 0.000 0.839 179 E CB -0.361 29.396 29.700 0.096 0.000 0.758 179 E HN 0.791 nan 8.360 nan 0.000 0.457 180 A N -0.011 122.859 122.820 0.083 0.000 1.930 180 A HA -0.150 4.170 4.320 0.000 0.000 0.217 180 A C 2.028 179.630 177.584 0.031 0.000 1.175 180 A CA 1.751 53.818 52.037 0.050 0.000 0.627 180 A CB -0.558 18.455 19.000 0.021 0.000 0.815 180 A HN 0.293 nan 8.150 nan 0.000 0.443 181 E N -0.789 119.396 120.200 -0.025 0.000 2.150 181 E HA -0.090 4.260 4.350 0.000 0.000 0.193 181 E C 1.433 177.965 176.600 -0.115 0.000 0.985 181 E CA 1.127 57.456 56.400 -0.119 0.000 0.814 181 E CB -0.338 29.218 29.700 -0.240 0.000 0.752 181 E HN 0.667 nan 8.360 nan 0.000 0.466 182 F N 1.165 121.139 119.950 0.039 0.000 2.206 182 F HA -0.013 4.514 4.527 0.000 0.000 0.298 182 F C 1.893 177.725 175.800 0.054 0.000 1.090 182 F CA 0.979 59.024 58.000 0.074 0.000 1.323 182 F CB -0.118 38.935 39.000 0.088 0.000 1.028 182 F HN -0.114 nan 8.300 nan 0.000 0.492 183 K N 0.109 120.629 120.400 0.201 0.000 2.026 183 K HA -0.134 4.186 4.320 0.000 0.000 0.208 183 K C 2.353 178.999 176.600 0.077 0.000 1.048 183 K CA 1.355 57.711 56.287 0.115 0.000 0.929 183 K CB -0.568 31.980 32.500 0.080 0.000 0.713 183 K HN 0.207 nan 8.250 nan 0.000 0.439 184 A N 1.424 124.277 122.820 0.055 0.000 1.877 184 A HA -0.154 4.166 4.320 0.000 0.000 0.216 184 A C 2.157 179.761 177.584 0.034 0.000 1.186 184 A CA 1.217 53.271 52.037 0.029 0.000 0.620 184 A CB -0.612 18.392 19.000 0.007 0.000 0.822 184 A HN 0.240 nan 8.150 nan 0.000 0.443 185 L N -0.130 121.120 121.223 0.046 0.000 2.083 185 L HA -0.145 4.195 4.340 0.000 0.000 0.209 185 L C 2.304 179.215 176.870 0.068 0.000 1.083 185 L CA 2.492 57.367 54.840 0.059 0.000 0.752 185 L CB -0.411 41.699 42.059 0.086 0.000 0.899 185 L HN 0.598 nan 8.230 nan 0.000 0.433 186 E N -0.830 119.421 120.200 0.086 0.000 2.072 186 E HA -0.225 4.125 4.350 0.000 0.000 0.191 186 E C 2.338 178.956 176.600 0.031 0.000 0.985 186 E CA 0.893 57.327 56.400 0.056 0.000 0.801 186 E CB -0.005 29.734 29.700 0.064 0.000 0.750 186 E HN 0.447 nan 8.360 nan 0.000 0.452 187 R N -0.267 120.251 120.500 0.031 0.000 2.081 187 R HA -0.092 4.248 4.340 0.000 0.000 0.235 187 R C 2.437 178.745 176.300 0.014 0.000 1.131 187 R CA 1.750 57.862 56.100 0.019 0.000 0.960 187 R CB -0.455 29.857 30.300 0.019 0.000 0.856 187 R HN 0.204 nan 8.270 nan 0.000 0.436 188 T N 1.840 116.404 114.554 0.016 0.000 2.699 188 T HA -0.134 4.216 4.350 0.000 0.000 0.268 188 T C 1.835 176.540 174.700 0.009 0.000 1.036 188 T CA 1.170 63.277 62.100 0.012 0.000 1.147 188 T CB -0.165 68.711 68.868 0.014 0.000 0.862 188 T HN 0.166 nan 8.240 nan 0.000 0.446 189 L N 0.633 121.863 121.223 0.011 0.000 2.376 189 L HA 0.059 4.399 4.340 0.000 0.000 0.219 189 L C 2.859 179.726 176.870 -0.004 0.000 1.133 189 L CA 0.523 55.364 54.840 0.002 0.000 0.816 189 L CB -0.552 41.504 42.059 -0.004 0.000 0.933 189 L HN 0.232 nan 8.230 nan 0.000 0.449 190 A N 0.505 123.324 122.820 -0.001 0.000 2.015 190 A HA -0.233 4.087 4.320 0.000 0.000 0.219 190 A C 2.312 179.893 177.584 -0.004 0.000 1.163 190 A CA 1.453 53.488 52.037 -0.003 0.000 0.646 190 A CB -0.444 18.556 19.000 -0.000 0.000 0.806 190 A HN 0.639 nan 8.150 nan 0.000 0.448 191 Q N 0.016 119.814 119.800 -0.002 0.000 2.226 191 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 191 Q C 0.353 176.351 176.000 -0.004 0.000 0.975 191 Q CA 0.968 56.769 55.803 -0.003 0.000 0.866 191 Q CB -0.658 28.079 28.738 -0.002 0.000 0.915 191 Q HN 0.600 nan 8.270 nan 0.000 0.440 192 I N 2.803 123.370 120.570 -0.006 0.000 2.455 192 I HA -0.034 4.136 4.170 0.000 0.000 0.303 192 I C 0.470 176.581 176.117 -0.009 0.000 1.180 192 I CA -0.247 61.049 61.300 -0.007 0.000 1.469 192 I CB 0.089 38.084 38.000 -0.008 0.000 1.480 192 I HN 0.178 nan 8.210 nan 0.000 0.669 193 D N 4.721 125.117 120.400 -0.007 0.000 2.107 193 D HA -0.011 4.629 4.640 0.000 0.000 0.204 193 D C 0.699 176.994 176.300 -0.007 0.000 0.978 193 D CA 1.602 55.597 54.000 -0.007 0.000 0.852 193 D CB 0.544 41.341 40.800 -0.006 0.000 1.008 193 D HN 0.114 nan 8.370 nan 0.000 0.458 194 K N -0.119 120.277 120.400 -0.006 0.000 2.328 194 K HA 0.378 4.698 4.320 0.000 0.000 0.246 194 K C -0.954 175.644 176.600 -0.004 0.000 0.955 194 K CA -1.017 55.267 56.287 -0.005 0.000 0.817 194 K CB 2.344 34.841 32.500 -0.004 0.000 1.208 194 K HN -0.140 nan 8.250 nan 0.000 0.432 195 V N 4.401 124.313 119.914 -0.002 0.000 2.521 195 V HA 0.093 4.213 4.120 0.000 0.000 0.286 195 V C -1.688 174.409 176.094 0.004 0.000 1.034 195 V CA -1.058 61.243 62.300 0.002 0.000 1.045 195 V CB 0.257 32.082 31.823 0.003 0.000 0.974 195 V HN 0.637 nan 8.190 nan 0.000 0.480 196 P HA 0.243 nan 4.420 nan 0.000 0.274 196 P C -0.086 177.218 177.300 0.007 0.000 1.231 196 P CA -0.416 62.686 63.100 0.004 0.000 0.790 196 P CB 0.986 32.687 31.700 0.002 0.000 0.951 197 D N -0.575 119.827 120.400 0.002 0.000 2.084 197 D HA -0.085 4.555 4.640 0.000 0.000 0.196 197 D C 0.249 176.552 176.300 0.005 0.000 0.985 197 D CA 1.222 55.225 54.000 0.005 0.000 0.826 197 D CB -0.911 39.889 40.800 0.001 0.000 0.978 197 D HN 0.361 nan 8.370 nan 0.000 0.456 198 T N 0.725 115.272 114.554 -0.012 0.000 2.946 198 T HA 0.024 4.374 4.350 0.000 0.000 0.311 198 T C 1.144 175.830 174.700 -0.023 0.000 1.063 198 T CA -0.157 61.922 62.100 -0.034 0.000 1.139 198 T CB 1.334 70.157 68.868 -0.075 0.000 0.994 198 T HN 0.039 nan 8.240 nan 0.000 0.547 199 R N 0.540 121.029 120.500 -0.019 0.000 2.075 199 R HA -0.059 4.281 4.340 0.000 0.000 0.232 199 R C 2.271 178.506 176.300 -0.109 0.000 1.126 199 R CA 0.813 56.947 56.100 0.057 0.000 0.963 199 R CB -0.354 30.074 30.300 0.214 0.000 0.858 199 R HN 0.484 nan 8.270 nan 0.000 0.435 200 L N 1.589 122.509 121.223 -0.505 0.000 2.017 200 L HA -0.147 4.193 4.340 0.000 0.000 0.208 200 L C 1.765 178.532 176.870 -0.171 0.000 1.073 200 L CA 1.839 56.226 54.840 -0.755 0.000 0.745 200 L CB -0.358 41.155 42.059 -0.909 0.000 0.894 200 L HN 0.117 nan 8.230 nan 0.000 0.432 201 E N -0.634 119.504 120.200 -0.103 0.000 2.058 201 E HA -0.275 4.075 4.350 0.000 0.000 0.194 201 E C 2.358 178.991 176.600 0.055 0.000 0.997 201 E CA 1.409 57.803 56.400 -0.010 0.000 0.801 201 E CB -0.201 29.486 29.700 -0.023 0.000 0.746 201 E HN 0.432 nan 8.360 nan 0.000 0.450 202 R N -0.170 120.370 120.500 0.066 0.000 2.103 202 R HA -0.178 4.162 4.340 0.000 0.000 0.242 202 R C 2.209 178.600 176.300 0.152 0.000 1.142 202 R CA 1.558 57.717 56.100 0.097 0.000 0.960 202 R CB -0.311 30.056 30.300 0.111 0.000 0.858 202 R HN 0.171 nan 8.270 nan 0.000 0.439 203 F N 0.736 120.736 119.950 0.084 0.000 2.084 203 F HA -0.175 4.352 4.527 0.000 0.000 0.296 203 F C 2.161 178.052 175.800 0.151 0.000 1.111 203 F CA 1.828 59.917 58.000 0.149 0.000 1.224 203 F CB -0.454 38.732 39.000 0.311 0.000 0.991 203 F HN -0.096 nan 8.300 nan 0.000 0.471 204 T N 1.345 116.108 114.554 0.348 0.000 2.788 204 T HA -0.206 4.144 4.350 0.000 0.000 0.268 204 T C 1.845 176.658 174.700 0.189 0.000 1.044 204 T CA 1.554 63.902 62.100 0.412 0.000 1.139 204 T CB -0.577 68.501 68.868 0.350 0.000 0.867 204 T HN 0.180 nan 8.240 nan 0.000 0.454 205 L N 1.020 122.300 121.223 0.096 0.000 2.056 205 L HA 0.073 4.413 4.340 0.000 0.000 0.207 205 L C 2.616 179.499 176.870 0.022 0.000 1.078 205 L CA 1.598 56.468 54.840 0.050 0.000 0.749 205 L CB -0.498 41.581 42.059 0.034 0.000 0.901 205 L HN 0.071 nan 8.230 nan 0.000 0.433 206 R N -0.957 119.531 120.500 -0.020 0.000 2.080 206 R HA -0.155 4.185 4.340 0.000 0.000 0.236 206 R C 2.082 178.341 176.300 -0.068 0.000 1.137 206 R CA 2.103 58.171 56.100 -0.053 0.000 0.943 206 R CB -0.388 29.861 30.300 -0.085 0.000 0.846 206 R HN 0.306 nan 8.270 nan 0.000 0.431 207 V N 1.507 121.322 119.914 -0.165 0.000 2.343 207 V HA -0.261 3.859 4.120 0.000 0.000 0.247 207 V C 2.441 178.581 176.094 0.077 0.000 1.051 207 V CA 1.686 63.917 62.300 -0.115 0.000 1.036 207 V CB -0.431 31.199 31.823 -0.321 0.000 0.654 207 V HN 0.324 nan 8.190 nan 0.000 0.451 208 L N -0.574 120.716 121.223 0.111 0.000 2.017 208 L HA -0.144 4.196 4.340 0.000 0.000 0.208 208 L C 2.480 179.415 176.870 0.108 0.000 1.073 208 L CA 1.243 56.154 54.840 0.118 0.000 0.745 208 L CB -0.561 41.548 42.059 0.083 0.000 0.894 208 L HN 0.170 nan 8.230 nan 0.000 0.432 209 V N -0.247 119.709 119.914 0.070 0.000 2.343 209 V HA -0.293 3.827 4.120 0.000 0.000 0.247 209 V C 2.332 178.485 176.094 0.098 0.000 1.051 209 V CA 1.724 64.060 62.300 0.060 0.000 1.036 209 V CB -0.395 31.438 31.823 0.017 0.000 0.654 209 V HN 0.326 nan 8.190 nan 0.000 0.451 210 L N -0.356 120.925 121.223 0.097 0.000 2.056 210 L HA -0.158 4.183 4.340 0.000 0.000 0.207 210 L C 2.445 179.401 176.870 0.144 0.000 1.078 210 L CA 2.272 57.190 54.840 0.130 0.000 0.749 210 L CB -0.797 41.320 42.059 0.096 0.000 0.901 210 L HN 0.484 nan 8.230 nan 0.000 0.433 211 H N -0.455 118.641 119.070 0.043 0.000 2.321 211 H HA -0.067 4.489 4.556 0.000 0.000 0.300 211 H C 2.106 177.436 175.328 0.002 0.000 1.087 211 H CA 1.733 57.783 56.048 0.003 0.000 1.319 211 H CB -0.179 29.576 29.762 -0.011 0.000 1.379 211 H HN 0.416 nan 8.280 nan 0.000 0.501 212 A N 1.109 123.935 122.820 0.009 0.000 1.908 212 A HA -0.221 4.099 4.320 0.000 0.000 0.218 212 A C 2.501 180.090 177.584 0.008 0.000 1.181 212 A CA 1.588 53.612 52.037 -0.021 0.000 0.627 212 A CB -1.475 17.561 19.000 0.061 0.000 0.818 212 A HN 0.828 nan 8.150 nan 0.000 0.445 213 W N 0.408 121.638 121.300 -0.117 0.000 2.408 213 W HA -0.148 4.512 4.660 0.000 0.000 0.311 213 W C 2.426 178.866 176.519 -0.132 0.000 1.190 213 W CA 1.463 58.756 57.345 -0.087 0.000 1.321 213 W CB -0.336 29.090 29.460 -0.057 0.000 1.143 213 W HN 0.368 nan 8.180 nan 0.000 0.501 214 R N 1.053 121.416 120.500 -0.229 0.000 2.115 214 R HA -0.294 4.046 4.340 0.000 0.000 0.239 214 R C 2.624 178.687 176.300 -0.394 0.000 1.133 214 R CA 3.120 59.004 56.100 -0.361 0.000 0.935 214 R CB -0.711 29.464 30.300 -0.209 0.000 0.853 214 R HN 0.299 nan 8.270 nan 0.000 0.433 215 R N 0.194 120.435 120.500 -0.431 0.000 2.096 215 R HA -0.181 4.159 4.340 0.000 0.000 0.240 215 R C 2.310 178.414 176.300 -0.326 0.000 1.139 215 R CA 1.889 57.758 56.100 -0.384 0.000 0.952 215 R CB -1.009 29.022 30.300 -0.448 0.000 0.854 215 R HN 0.305 nan 8.270 nan 0.000 0.436 216 L N 0.491 121.503 121.223 -0.351 0.000 2.093 216 L HA 0.004 4.345 4.340 0.000 0.000 0.208 216 L C 2.190 178.791 176.870 -0.449 0.000 1.085 216 L CA 1.257 55.856 54.840 -0.402 0.000 0.755 216 L CB -0.386 41.416 42.059 -0.429 0.000 0.904 216 L HN 0.295 nan 8.230 nan 0.000 0.435 217 I N -0.649 119.575 120.570 -0.577 0.000 2.202 217 I HA -0.228 3.943 4.170 0.000 0.000 0.242 217 I C 2.055 177.987 176.117 -0.310 0.000 1.091 217 I CA 1.509 62.468 61.300 -0.569 0.000 1.368 217 I CB -0.272 37.039 38.000 -1.149 0.000 1.058 217 I HN 0.203 nan 8.210 nan 0.000 0.410 218 L N -0.311 120.743 121.223 -0.281 0.000 2.549 218 L HA -0.085 4.255 4.340 0.000 0.000 0.229 218 L C 2.457 179.257 176.870 -0.116 0.000 1.158 218 L CA 0.670 55.415 54.840 -0.160 0.000 0.842 218 L CB -0.661 41.323 42.059 -0.126 0.000 0.952 218 L HN 0.228 nan 8.230 nan 0.000 0.452 219 R N -0.382 120.029 120.500 -0.148 0.000 2.128 219 R HA 0.058 4.398 4.340 0.000 0.000 0.211 219 R C 1.260 177.509 176.300 -0.085 0.000 1.067 219 R CA 0.076 56.107 56.100 -0.115 0.000 1.010 219 R CB 0.359 30.567 30.300 -0.153 0.000 0.922 219 R HN 0.114 nan 8.270 nan 0.000 0.457 220 S N 0.137 115.787 115.700 -0.084 0.000 2.562 220 S HA 0.040 4.510 4.470 0.000 0.000 0.281 220 S C -0.288 174.327 174.600 0.024 0.000 1.333 220 S CA -0.259 57.947 58.200 0.010 0.000 1.052 220 S CB 1.161 64.468 63.200 0.178 0.000 0.884 220 S HN 0.253 nan 8.310 nan 0.000 0.506 221 S N 5.173 120.893 115.700 0.034 0.000 2.416 221 S HA 0.367 4.837 4.470 0.000 0.000 0.287 221 S C -1.708 172.907 174.600 0.026 0.000 1.139 221 S CA -1.669 56.544 58.200 0.022 0.000 1.058 221 S CB 0.643 63.852 63.200 0.015 0.000 0.967 221 S HN 0.565 nan 8.310 nan 0.000 0.495 222 P HA -0.118 nan 4.420 nan 0.000 0.216 222 P C 1.252 178.569 177.300 0.029 0.000 1.150 222 P CA 1.388 64.502 63.100 0.023 0.000 0.843 222 P CB 0.091 31.803 31.700 0.021 0.000 0.787 223 A N 0.058 122.896 122.820 0.030 0.000 1.855 223 A HA -0.084 4.236 4.320 0.000 0.000 0.215 223 A C 2.365 179.939 177.584 -0.017 0.000 1.191 223 A CA 2.101 54.160 52.037 0.036 0.000 0.613 223 A CB -1.645 17.380 19.000 0.042 0.000 0.829 223 A HN 0.180 nan 8.150 nan 0.000 0.442 224 A N -0.014 122.788 122.820 -0.030 0.000 1.903 224 A HA -0.269 4.051 4.320 0.000 0.000 0.219 224 A C 1.912 179.458 177.584 -0.063 0.000 1.191 224 A CA 1.997 53.996 52.037 -0.063 0.000 0.638 224 A CB -0.723 18.262 19.000 -0.024 0.000 0.823 224 A HN 0.667 nan 8.150 nan 0.000 0.451 225 E N -0.494 119.695 120.200 -0.018 0.000 2.077 225 E HA -0.112 4.238 4.350 0.000 0.000 0.193 225 E C 2.330 178.922 176.600 -0.014 0.000 0.989 225 E CA 0.979 57.368 56.400 -0.018 0.000 0.800 225 E CB -0.320 29.371 29.700 -0.015 0.000 0.746 225 E HN 0.641 nan 8.360 nan 0.000 0.452 226 A N 1.398 124.228 122.820 0.016 0.000 1.933 226 A HA -0.109 4.211 4.320 0.000 0.000 0.218 226 A C 2.363 180.010 177.584 0.105 0.000 1.175 226 A CA 1.645 53.737 52.037 0.092 0.000 0.628 226 A CB -0.545 18.553 19.000 0.162 0.000 0.814 226 A HN 0.293 nan 8.150 nan 0.000 0.444 227 A N -0.510 122.223 122.820 -0.145 0.000 1.968 227 A HA 0.082 4.402 4.320 0.000 0.000 0.217 227 A C 2.076 179.545 177.584 -0.192 0.000 1.169 227 A CA 1.195 52.950 52.037 -0.470 0.000 0.638 227 A CB -0.485 18.051 19.000 -0.773 0.000 0.812 227 A HN 0.462 nan 8.150 nan 0.000 0.446 228 L N -1.347 119.812 121.223 -0.107 0.000 2.141 228 L HA 0.116 4.456 4.340 0.000 0.000 0.209 228 L C 1.544 178.404 176.870 -0.017 0.000 1.094 228 L CA 0.743 55.546 54.840 -0.060 0.000 0.763 228 L CB -0.719 41.313 42.059 -0.045 0.000 0.908 228 L HN 0.680 nan 8.230 nan 0.000 0.437 229 G N -1.399 107.409 108.800 0.014 0.000 2.582 229 G HA2 -0.171 3.789 3.960 0.000 0.000 0.222 229 G HA3 -0.171 3.789 3.960 0.000 0.000 0.222 229 G C 0.461 175.368 174.900 0.011 0.000 1.311 229 G CA -0.448 44.672 45.100 0.034 0.000 0.915 229 G HN 0.170 nan 8.290 nan 0.000 0.528 230 G N -0.481 108.325 108.800 0.010 0.000 2.572 230 G HA2 0.442 4.402 3.960 0.000 0.000 0.216 230 G HA3 0.442 4.402 3.960 0.000 0.000 0.216 230 G C 1.552 176.443 174.900 -0.014 0.000 1.133 230 G CA 2.017 47.115 45.100 -0.004 0.000 0.791 230 G HN 1.891 nan 8.290 nan 0.000 0.538 231 A N 0.523 123.336 122.820 -0.011 0.000 2.307 231 A HA 0.342 4.662 4.320 0.000 0.000 0.218 231 A C 1.500 179.071 177.584 -0.020 0.000 1.228 231 A CA -0.299 51.730 52.037 -0.013 0.000 0.857 231 A CB -0.246 18.750 19.000 -0.006 0.000 0.897 231 A HN 0.483 nan 8.150 nan 0.000 0.495 232 R N -1.074 119.406 120.500 -0.033 0.000 2.784 232 R HA 0.426 4.766 4.340 0.000 0.000 0.266 232 R C 0.905 177.161 176.300 -0.074 0.000 1.044 232 R CA 0.422 56.493 56.100 -0.049 0.000 1.151 232 R CB 0.483 30.742 30.300 -0.068 0.000 1.037 232 R HN -0.004 nan 8.270 nan 0.000 0.478 233 A N 1.686 124.466 122.820 -0.066 0.000 1.968 233 A HA -0.198 4.122 4.320 0.000 0.000 0.217 233 A C 1.979 179.415 177.584 -0.246 0.000 1.169 233 A CA 1.330 53.338 52.037 -0.049 0.000 0.638 233 A CB -0.608 18.461 19.000 0.115 0.000 0.812 233 A HN 0.981 nan 8.150 nan 0.000 0.446 234 E N 0.668 120.467 120.200 -0.669 0.000 2.209 234 E HA -0.184 4.166 4.350 0.000 0.000 0.196 234 E C 1.521 177.922 176.600 -0.332 0.000 0.993 234 E CA 1.672 57.446 56.400 -1.044 0.000 0.819 234 E CB -0.599 28.374 29.700 -1.211 0.000 0.745 234 E HN 0.640 nan 8.360 nan 0.000 0.477 235 I N 1.261 121.709 120.570 -0.203 0.000 2.133 235 I HA -0.277 3.893 4.170 0.000 0.000 0.238 235 I C 2.639 178.701 176.117 -0.092 0.000 1.074 235 I CA 1.583 62.820 61.300 -0.106 0.000 1.342 235 I CB -0.548 37.405 38.000 -0.078 0.000 1.053 235 I HN 0.326 nan 8.210 nan 0.000 0.404 236 S N -0.139 115.514 115.700 -0.077 0.000 2.368 236 S HA -0.239 4.231 4.470 0.000 0.000 0.224 236 S C 2.254 176.813 174.600 -0.068 0.000 1.029 236 S CA 1.098 59.265 58.200 -0.056 0.000 0.988 236 S CB -1.250 61.932 63.200 -0.031 0.000 0.838 236 S HN 0.603 nan 8.310 nan 0.000 0.462 237 C N 2.236 121.506 119.300 -0.050 0.000 2.429 237 C HA 0.058 4.518 4.460 0.000 0.000 0.277 237 C C 2.990 177.814 174.990 -0.277 0.000 1.262 237 C CA 1.286 60.287 59.018 -0.027 0.000 1.733 237 C CB -1.421 26.459 27.740 0.233 0.000 2.010 237 C HN 0.729 nan 8.230 nan 0.000 0.483 238 R N 0.541 120.835 120.500 -0.343 0.000 2.083 238 R HA -0.112 4.228 4.340 0.000 0.000 0.237 238 R C 2.360 178.435 176.300 -0.375 0.000 1.137 238 R CA 1.963 57.708 56.100 -0.592 0.000 0.951 238 R CB -0.573 29.637 30.300 -0.149 0.000 0.851 238 R HN 0.569 nan 8.270 nan 0.000 0.434 239 A N 0.935 123.645 122.820 -0.183 0.000 1.908 239 A HA -0.225 4.095 4.320 0.000 0.000 0.218 239 A C 2.155 179.696 177.584 -0.072 0.000 1.181 239 A CA 1.717 53.705 52.037 -0.081 0.000 0.627 239 A CB -0.549 18.420 19.000 -0.051 0.000 0.818 239 A HN 0.363 nan 8.150 nan 0.000 0.445 240 R N -0.187 120.239 120.500 -0.124 0.000 2.070 240 R HA -0.088 4.252 4.340 0.000 0.000 0.233 240 R C 1.863 178.067 176.300 -0.161 0.000 1.137 240 R CA 2.123 58.155 56.100 -0.113 0.000 0.945 240 R CB -1.073 29.174 30.300 -0.088 0.000 0.845 240 R HN 0.232 nan 8.270 nan 0.000 0.430 241 V N 0.510 120.246 119.914 -0.298 0.000 2.287 241 V HA -0.283 3.837 4.120 0.000 0.000 0.248 241 V C 2.265 178.215 176.094 -0.240 0.000 1.053 241 V CA 2.388 64.469 62.300 -0.365 0.000 1.027 241 V CB -0.831 30.494 31.823 -0.830 0.000 0.646 241 V HN 0.562 nan 8.190 nan 0.000 0.447 242 H N 0.184 119.076 119.070 -0.297 0.000 2.290 242 H HA -0.232 4.324 4.556 0.000 0.000 0.298 242 H C 2.377 177.650 175.328 -0.092 0.000 1.087 242 H CA 2.498 58.454 56.048 -0.154 0.000 1.291 242 H CB -0.236 29.452 29.762 -0.124 0.000 1.369 242 H HN 0.490 nan 8.280 nan 0.000 0.492 243 Q N 0.005 119.709 119.800 -0.161 0.000 2.077 243 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 243 Q C 2.344 178.246 176.000 -0.163 0.000 0.989 243 Q CA 2.103 57.804 55.803 -0.170 0.000 0.853 243 Q CB -0.140 28.556 28.738 -0.071 0.000 0.907 243 Q HN 0.595 nan 8.270 nan 0.000 0.418 244 L N 0.277 121.424 121.223 -0.126 0.000 2.027 244 L HA -0.201 4.139 4.340 0.000 0.000 0.206 244 L C 2.455 179.272 176.870 -0.088 0.000 1.074 244 L CA 0.925 55.711 54.840 -0.090 0.000 0.745 244 L CB -0.365 41.651 42.059 -0.071 0.000 0.898 244 L HN 0.286 nan 8.230 nan 0.000 0.433 245 L N -0.584 120.576 121.223 -0.104 0.000 2.265 245 L HA -0.210 4.130 4.340 0.000 0.000 0.215 245 L C 1.901 178.719 176.870 -0.086 0.000 1.117 245 L CA 0.793 55.595 54.840 -0.064 0.000 0.782 245 L CB -0.590 41.461 42.059 -0.015 0.000 0.914 245 L HN 0.288 nan 8.230 nan 0.000 0.441 246 D N -0.309 119.987 120.400 -0.174 0.000 2.144 246 D HA -0.156 4.484 4.640 0.000 0.000 0.207 246 D C 2.306 178.552 176.300 -0.089 0.000 0.970 246 D CA 1.100 55.002 54.000 -0.164 0.000 0.853 246 D CB -0.184 40.447 40.800 -0.282 0.000 1.007 246 D HN 0.435 nan 8.370 nan 0.000 0.469 247 Q N 0.288 120.037 119.800 -0.084 0.000 2.224 247 Q HA -0.050 4.290 4.340 0.000 0.000 0.203 247 Q C 2.001 177.987 176.000 -0.023 0.000 0.970 247 Q CA 0.864 56.639 55.803 -0.046 0.000 0.865 247 Q CB -0.288 28.425 28.738 -0.043 0.000 0.922 247 Q HN 0.290 nan 8.270 nan 0.000 0.445 248 L N 0.473 121.683 121.223 -0.022 0.000 2.270 248 L HA 0.135 4.475 4.340 0.000 0.000 0.210 248 L C 1.269 178.152 176.870 0.022 0.000 1.104 248 L CA 0.539 55.381 54.840 0.004 0.000 0.804 248 L CB -0.631 41.431 42.059 0.004 0.000 0.937 248 L HN 0.526 nan 8.230 nan 0.000 0.450 249 G N 0.369 109.174 108.800 0.008 0.000 2.697 249 G HA2 -0.294 3.666 3.960 0.000 0.000 0.240 249 G HA3 -0.294 3.666 3.960 0.000 0.000 0.240 249 G C -0.114 174.815 174.900 0.049 0.000 1.346 249 G CA -0.084 45.029 45.100 0.023 0.000 0.887 249 G HN 0.432 nan 8.290 nan 0.000 0.569 250 S N -1.206 114.531 115.700 0.062 0.000 2.454 250 S HA 0.721 5.191 4.470 0.000 0.000 0.306 250 S C -0.374 174.306 174.600 0.133 0.000 1.100 250 S CA 0.013 58.267 58.200 0.090 0.000 1.087 250 S CB 1.917 65.154 63.200 0.062 0.000 1.019 250 S HN 1.666 nan 8.310 nan 0.000 0.480 251 V N 3.679 123.727 119.914 0.224 0.000 2.448 251 V HA 0.469 4.589 4.120 0.000 0.000 0.295 251 V C 0.089 176.318 176.094 0.226 0.000 1.025 251 V CA -0.788 61.684 62.300 0.287 0.000 0.859 251 V CB 1.609 33.718 31.823 0.477 0.000 0.988 251 V HN 0.932 nan 8.190 nan 0.000 0.431 252 E N 5.400 125.634 120.200 0.057 0.000 2.223 252 E HA 0.231 4.581 4.350 0.000 0.000 0.282 252 E C -2.351 173.973 176.600 -0.460 0.000 1.046 252 E CA -1.629 54.704 56.400 -0.111 0.000 0.857 252 E CB 1.541 31.186 29.700 -0.093 0.000 1.055 252 E HN 0.434 nan 8.360 nan 0.000 0.409 253 P HA 0.076 nan 4.420 nan 0.000 0.249 253 P C -0.175 176.365 177.300 -1.266 0.000 1.737 253 P CA -0.009 62.092 63.100 -1.665 0.000 1.128 253 P CB 0.333 31.270 31.700 -1.271 0.000 1.942 254 D N 1.142 120.903 120.400 -1.065 0.000 2.091 254 D HA -0.066 4.574 4.640 0.000 0.000 0.199 254 D C 1.013 177.078 176.300 -0.391 0.000 0.980 254 D CA 0.762 54.477 54.000 -0.475 0.000 0.831 254 D CB -0.495 40.200 40.800 -0.176 0.000 0.987 254 D HN 0.364 nan 8.370 nan 0.000 0.460 255 W N 0.000 121.265 121.300 -0.058 0.000 2.388 255 W HA 0.000 4.660 4.660 0.000 0.000 0.303 255 W CA 0.000 57.320 57.345 -0.041 0.000 1.226 255 W CB 0.000 29.433 29.460 -0.045 0.000 1.126 255 W HN 0.000 nan 8.180 nan 0.000 0.535