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 2vt5_1_H DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.321 176.300 0.036 0.000 2.045 9 D CA 0.000 54.016 54.000 0.027 0.000 0.868 9 D CB 0.000 40.819 40.800 0.031 0.000 0.688 10 V N 2.963 122.897 119.914 0.035 0.000 2.720 10 V HA 0.218 4.338 4.120 -0.000 0.000 0.307 10 V C -0.188 175.949 176.094 0.072 0.000 1.071 10 V CA 0.607 62.934 62.300 0.044 0.000 1.199 10 V CB 0.767 32.613 31.823 0.038 0.000 0.900 10 V HN 0.543 nan 8.190 nan 0.000 0.494 11 N N 2.713 121.471 118.700 0.095 0.000 2.225 11 N HA 0.580 5.320 4.740 -0.000 0.000 0.298 11 N C -0.615 175.018 175.510 0.205 0.000 1.076 11 N CA -0.079 53.067 53.050 0.159 0.000 0.792 11 N CB 2.463 41.072 38.487 0.202 0.000 1.498 11 N HN 0.892 nan 8.380 nan 0.000 0.474 12 T N -0.637 114.055 114.554 0.229 0.000 2.949 12 T HA 0.319 4.669 4.350 -0.000 0.000 0.287 12 T C 1.300 176.156 174.700 0.261 0.000 1.034 12 T CA -0.656 61.590 62.100 0.244 0.000 1.018 12 T CB 1.143 70.098 68.868 0.145 0.000 1.135 12 T HN 0.181 nan 8.240 nan 0.000 0.532 13 L N 1.084 122.328 121.223 0.036 0.000 2.012 13 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 13 L C 2.570 179.380 176.870 -0.100 0.000 1.073 13 L CA 2.240 56.816 54.840 -0.439 0.000 0.748 13 L CB -1.727 39.868 42.059 -0.774 0.000 0.891 13 L HN 0.974 nan 8.230 nan 0.000 0.431 14 T N -0.174 114.361 114.554 -0.032 0.000 2.674 14 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 14 T C 1.981 176.701 174.700 0.032 0.000 1.039 14 T CA 1.570 63.664 62.100 -0.011 0.000 1.150 14 T CB -0.260 68.604 68.868 -0.005 0.000 0.864 14 T HN 0.358 nan 8.240 nan 0.000 0.427 15 R N -0.002 120.541 120.500 0.071 0.000 2.091 15 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 15 R C 2.276 178.639 176.300 0.105 0.000 1.136 15 R CA 1.463 57.610 56.100 0.077 0.000 0.959 15 R CB -0.575 29.780 30.300 0.091 0.000 0.856 15 R HN 0.434 nan 8.270 nan 0.000 0.437 16 F N 0.978 120.959 119.950 0.051 0.000 2.102 16 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 16 F C 2.000 177.825 175.800 0.041 0.000 1.105 16 F CA 1.668 59.722 58.000 0.089 0.000 1.239 16 F CB -0.319 38.821 39.000 0.234 0.000 0.991 16 F HN -0.184 nan 8.300 nan 0.000 0.474 17 V N 0.576 120.541 119.914 0.084 0.000 2.427 17 V HA -0.329 3.790 4.120 -0.000 0.000 0.248 17 V C 2.483 178.507 176.094 -0.115 0.000 1.051 17 V CA 2.140 64.416 62.300 -0.040 0.000 1.048 17 V CB -0.600 31.225 31.823 0.004 0.000 0.666 17 V HN 0.468 nan 8.190 nan 0.000 0.456 18 M N -0.395 119.162 119.600 -0.073 0.000 2.229 18 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 18 M C 2.191 178.439 176.300 -0.086 0.000 1.063 18 M CA 1.631 56.894 55.300 -0.063 0.000 1.114 18 M CB -0.067 32.513 32.600 -0.032 0.000 1.387 18 M HN 0.304 nan 8.290 nan 0.000 0.420 19 E N 0.405 120.531 120.200 -0.123 0.000 2.152 19 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 19 E C 1.695 178.186 176.600 -0.181 0.000 0.983 19 E CA 1.191 57.511 56.400 -0.134 0.000 0.818 19 E CB -0.017 29.609 29.700 -0.124 0.000 0.758 19 E HN 0.350 nan 8.360 nan 0.000 0.467 20 E N -0.396 119.635 120.200 -0.282 0.000 2.110 20 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 20 E C 1.994 178.522 176.600 -0.119 0.000 0.988 20 E CA 1.136 57.395 56.400 -0.236 0.000 0.804 20 E CB -0.607 28.909 29.700 -0.308 0.000 0.745 20 E HN 0.409 nan 8.360 nan 0.000 0.458 21 G N 0.929 109.670 108.800 -0.097 0.000 2.408 21 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 21 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 21 G C 1.742 176.619 174.900 -0.038 0.000 1.150 21 G CA 0.403 45.473 45.100 -0.050 0.000 0.776 21 G HN 0.178 nan 8.290 nan 0.000 0.542 22 R N 0.110 120.582 120.500 -0.048 0.000 2.115 22 R HA 0.048 4.388 4.340 -0.000 0.000 0.230 22 R C 2.561 178.842 176.300 -0.031 0.000 1.111 22 R CA 1.062 57.141 56.100 -0.034 0.000 0.976 22 R CB -0.115 30.164 30.300 -0.034 0.000 0.870 22 R HN 0.277 nan 8.270 nan 0.000 0.445 23 K N -0.161 120.213 120.400 -0.043 0.000 2.148 23 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 23 K C 1.754 178.341 176.600 -0.022 0.000 1.050 23 K CA 1.229 57.496 56.287 -0.035 0.000 0.942 23 K CB 0.102 32.574 32.500 -0.047 0.000 0.724 23 K HN 0.101 nan 8.250 nan 0.000 0.446 24 A N 0.712 123.519 122.820 -0.022 0.000 2.251 24 A HA 0.035 4.355 4.320 -0.000 0.000 0.209 24 A C 0.032 177.616 177.584 0.001 0.000 1.187 24 A CA -0.039 51.994 52.037 -0.006 0.000 0.823 24 A CB -0.026 18.974 19.000 -0.001 0.000 0.846 24 A HN 0.242 nan 8.150 nan 0.000 0.486 25 R N -0.962 119.535 120.500 -0.004 0.000 3.209 25 R HA -0.155 4.185 4.340 -0.000 0.000 0.252 25 R C 0.447 176.751 176.300 0.008 0.000 0.958 25 R CA 0.597 56.697 56.100 -0.000 0.000 0.651 25 R CB -2.205 28.096 30.300 0.001 0.000 1.142 25 R HN 0.637 nan 8.270 nan 0.000 0.441 26 G N -0.613 108.193 108.800 0.010 0.000 2.462 26 G HA2 0.340 4.300 3.960 -0.000 0.000 0.319 26 G HA3 0.340 4.300 3.960 -0.000 0.000 0.319 26 G C 1.160 176.072 174.900 0.020 0.000 1.171 26 G CA 0.094 45.208 45.100 0.024 0.000 0.920 26 G HN 0.209 nan 8.290 nan 0.000 0.499 27 T N -2.985 111.587 114.554 0.030 0.000 3.023 27 T HA 0.290 4.639 4.350 -0.000 0.000 0.266 27 T C 1.733 176.449 174.700 0.026 0.000 1.093 27 T CA 1.308 63.422 62.100 0.024 0.000 1.129 27 T CB 0.092 68.977 68.868 0.029 0.000 0.899 27 T HN 2.041 nan 8.240 nan 0.000 0.491 28 G N 0.544 109.367 108.800 0.038 0.000 2.205 28 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.180 28 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.180 28 G C 0.680 175.611 174.900 0.052 0.000 1.004 28 G CA 0.276 45.393 45.100 0.029 0.000 0.670 28 G HN 0.470 nan 8.290 nan 0.000 0.496 29 E N -0.524 119.741 120.200 0.109 0.000 2.051 29 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 29 E C 2.492 179.171 176.600 0.132 0.000 0.991 29 E CA 1.401 57.909 56.400 0.179 0.000 0.799 29 E CB -0.050 29.824 29.700 0.290 0.000 0.748 29 E HN 0.429 nan 8.360 nan 0.000 0.449 30 L N 1.022 122.285 121.223 0.068 0.000 2.083 30 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 30 L C 2.212 178.986 176.870 -0.161 0.000 1.083 30 L CA 1.820 56.516 54.840 -0.241 0.000 0.752 30 L CB -0.681 41.217 42.059 -0.269 0.000 0.899 30 L HN 0.027 nan 8.230 nan 0.000 0.433 31 T N -0.792 113.716 114.554 -0.076 0.000 2.708 31 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 31 T C 1.835 176.494 174.700 -0.069 0.000 1.037 31 T CA 1.829 63.886 62.100 -0.070 0.000 1.146 31 T CB -0.168 68.675 68.868 -0.041 0.000 0.865 31 T HN 0.458 nan 8.240 nan 0.000 0.435 32 Q N 0.180 119.958 119.800 -0.036 0.000 2.084 32 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 32 Q C 2.366 178.337 176.000 -0.049 0.000 0.978 32 Q CA 1.113 56.904 55.803 -0.021 0.000 0.844 32 Q CB -0.346 28.408 28.738 0.027 0.000 0.898 32 Q HN 0.447 nan 8.270 nan 0.000 0.426 33 L N 0.315 121.493 121.223 -0.075 0.000 2.012 33 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 33 L C 2.014 178.764 176.870 -0.200 0.000 1.073 33 L CA 1.270 56.032 54.840 -0.129 0.000 0.748 33 L CB -0.074 41.870 42.059 -0.192 0.000 0.891 33 L HN 0.262 nan 8.230 nan 0.000 0.431 34 L N -0.614 120.477 121.223 -0.219 0.000 2.156 34 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 34 L C 2.114 178.840 176.870 -0.241 0.000 1.095 34 L CA 1.282 55.956 54.840 -0.278 0.000 0.770 34 L CB -0.554 41.355 42.059 -0.251 0.000 0.914 34 L HN 0.392 nan 8.230 nan 0.000 0.439 35 N N -0.765 117.841 118.700 -0.157 0.000 2.142 35 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 35 N C 1.910 177.359 175.510 -0.101 0.000 1.023 35 N CA 1.300 54.285 53.050 -0.109 0.000 0.852 35 N CB -0.006 38.442 38.487 -0.064 0.000 0.998 35 N HN 0.162 nan 8.380 nan 0.000 0.424 36 S N 1.257 116.894 115.700 -0.105 0.000 2.359 36 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 36 S C 1.911 176.424 174.600 -0.144 0.000 1.035 36 S CA 0.768 58.910 58.200 -0.097 0.000 1.018 36 S CB -0.366 62.784 63.200 -0.083 0.000 0.876 36 S HN 0.204 nan 8.310 nan 0.000 0.448 37 L N 1.840 122.927 121.223 -0.227 0.000 2.083 37 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 37 L C 2.548 179.264 176.870 -0.256 0.000 1.083 37 L CA 1.795 56.446 54.840 -0.315 0.000 0.752 37 L CB -0.900 40.851 42.059 -0.514 0.000 0.899 37 L HN 0.640 nan 8.230 nan 0.000 0.433 38 C N -2.652 116.512 119.300 -0.228 0.000 2.464 38 C HA -0.005 4.455 4.460 -0.000 0.000 0.278 38 C C 2.497 177.544 174.990 0.095 0.000 1.375 38 C CA 0.665 59.606 59.018 -0.127 0.000 1.761 38 C CB -1.283 26.280 27.740 -0.295 0.000 1.944 38 C HN 0.548 nan 8.230 nan 0.000 0.509 39 T N 1.952 116.519 114.554 0.021 0.000 2.684 39 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 39 T C 2.310 177.022 174.700 0.021 0.000 1.036 39 T CA 2.217 64.334 62.100 0.029 0.000 1.148 39 T CB -0.622 68.243 68.868 -0.005 0.000 0.863 39 T HN 0.786 nan 8.240 nan 0.000 0.436 40 A N 0.746 123.551 122.820 -0.024 0.000 1.933 40 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 40 A C 2.577 180.179 177.584 0.030 0.000 1.175 40 A CA 1.317 53.337 52.037 -0.030 0.000 0.628 40 A CB -0.958 17.984 19.000 -0.097 0.000 0.814 40 A HN 0.367 nan 8.150 nan 0.000 0.444 41 V N 0.046 120.008 119.914 0.080 0.000 2.427 41 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 41 V C 2.420 178.687 176.094 0.287 0.000 1.051 41 V CA 2.243 64.677 62.300 0.224 0.000 1.048 41 V CB -0.562 31.382 31.823 0.201 0.000 0.666 41 V HN 0.551 nan 8.190 nan 0.000 0.456 42 K N 0.249 120.791 120.400 0.238 0.000 2.097 42 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 42 K C 2.248 178.879 176.600 0.052 0.000 1.049 42 K CA 1.432 57.794 56.287 0.125 0.000 0.933 42 K CB -0.344 32.183 32.500 0.045 0.000 0.717 42 K HN 0.476 nan 8.250 nan 0.000 0.442 43 A N 1.319 124.160 122.820 0.035 0.000 1.929 43 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 43 A C 2.079 179.643 177.584 -0.033 0.000 1.176 43 A CA 1.034 53.069 52.037 -0.004 0.000 0.628 43 A CB -0.433 18.561 19.000 -0.009 0.000 0.816 43 A HN 0.140 nan 8.150 nan 0.000 0.444 44 I N -0.950 119.600 120.570 -0.035 0.000 2.202 44 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 44 I C 2.827 178.760 176.117 -0.306 0.000 1.091 44 I CA 1.394 62.606 61.300 -0.147 0.000 1.368 44 I CB -0.354 37.573 38.000 -0.122 0.000 1.058 44 I HN 0.398 nan 8.210 nan 0.000 0.410 45 S N 0.188 115.750 115.700 -0.229 0.000 2.368 45 S HA -0.316 4.154 4.470 -0.000 0.000 0.226 45 S C 2.330 176.869 174.600 -0.102 0.000 1.044 45 S CA 2.393 60.499 58.200 -0.157 0.000 1.062 45 S CB -0.500 62.802 63.200 0.170 0.000 0.931 45 S HN 0.507 nan 8.310 nan 0.000 0.440 46 S N 0.705 116.372 115.700 -0.054 0.000 2.374 46 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 46 S C 2.047 176.616 174.600 -0.052 0.000 1.037 46 S CA 1.714 59.889 58.200 -0.041 0.000 1.024 46 S CB -0.840 62.343 63.200 -0.029 0.000 0.861 46 S HN 0.724 nan 8.310 nan 0.000 0.456 47 A N 0.429 123.204 122.820 -0.075 0.000 1.930 47 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 47 A C 2.356 179.892 177.584 -0.080 0.000 1.175 47 A CA 1.509 53.507 52.037 -0.065 0.000 0.627 47 A CB -0.831 18.128 19.000 -0.068 0.000 0.815 47 A HN 0.469 nan 8.150 nan 0.000 0.443 48 V N -0.297 119.529 119.914 -0.146 0.000 2.358 48 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 48 V C 2.430 178.483 176.094 -0.069 0.000 1.047 48 V CA 1.985 64.196 62.300 -0.148 0.000 1.035 48 V CB -0.674 30.955 31.823 -0.324 0.000 0.658 48 V HN 0.429 nan 8.190 nan 0.000 0.452 49 R N 0.257 120.725 120.500 -0.055 0.000 2.323 49 R HA 0.080 4.420 4.340 -0.000 0.000 0.198 49 R C 0.738 177.031 176.300 -0.010 0.000 0.988 49 R CA 0.088 56.178 56.100 -0.017 0.000 1.041 49 R CB -0.285 30.011 30.300 -0.006 0.000 0.926 49 R HN 0.295 nan 8.270 nan 0.000 0.476 50 K N -1.718 118.675 120.400 -0.012 0.000 3.251 50 K HA -0.172 4.148 4.320 -0.000 0.000 0.282 50 K C -0.479 176.132 176.600 0.017 0.000 1.201 50 K CA 0.897 57.188 56.287 0.008 0.000 0.827 50 K CB -2.534 29.973 32.500 0.011 0.000 1.286 50 K HN 0.333 nan 8.250 nan 0.000 0.503 51 A N 0.327 123.153 122.820 0.010 0.000 2.548 51 A HA 0.425 4.744 4.320 -0.000 0.000 0.247 51 A C 1.592 179.202 177.584 0.043 0.000 1.067 51 A CA 1.387 53.437 52.037 0.020 0.000 0.757 51 A CB -0.052 18.952 19.000 0.007 0.000 0.996 51 A HN 1.228 nan 8.150 nan 0.000 0.504 52 G N 1.833 110.679 108.800 0.078 0.000 2.159 52 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.256 52 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.256 52 G C 0.850 175.849 174.900 0.164 0.000 0.977 52 G CA 0.437 45.623 45.100 0.143 0.000 0.652 52 G HN 1.124 nan 8.290 nan 0.000 0.531 53 I N 0.589 121.231 120.570 0.121 0.000 2.567 53 I HA 0.006 4.176 4.170 -0.000 0.000 0.257 53 I C 2.778 179.019 176.117 0.207 0.000 1.184 53 I CA 1.876 63.273 61.300 0.161 0.000 1.451 53 I CB -0.137 37.931 38.000 0.113 0.000 1.089 53 I HN 0.391 nan 8.210 nan 0.000 0.441 54 A N -0.194 122.696 122.820 0.116 0.000 1.972 54 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 54 A C 2.084 179.682 177.584 0.022 0.000 1.169 54 A CA 1.483 53.546 52.037 0.044 0.000 0.635 54 A CB -0.882 18.081 19.000 -0.061 0.000 0.810 54 A HN 0.557 nan 8.150 nan 0.000 0.446 55 H N -0.380 118.738 119.070 0.080 0.000 2.462 55 H HA 0.033 4.589 4.556 -0.000 0.000 0.292 55 H C 1.870 177.220 175.328 0.038 0.000 1.049 55 H CA 1.449 57.526 56.048 0.050 0.000 1.334 55 H CB -0.034 29.744 29.762 0.027 0.000 1.404 55 H HN 0.464 nan 8.280 nan 0.000 0.544 56 L N -0.481 120.836 121.223 0.157 0.000 2.217 56 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 56 L C 1.368 178.147 176.870 -0.151 0.000 1.107 56 L CA 0.912 55.753 54.840 0.001 0.000 0.783 56 L CB -0.348 41.699 42.059 -0.020 0.000 0.919 56 L HN 0.155 nan 8.230 nan 0.000 0.442 57 Y N 0.075 120.381 120.300 0.009 0.000 2.468 57 Y HA 0.304 4.854 4.550 -0.000 0.000 0.268 57 Y C 1.526 177.414 175.900 -0.019 0.000 1.177 57 Y CA 0.282 58.378 58.100 -0.006 0.000 1.265 57 Y CB 0.410 38.864 38.460 -0.011 0.000 1.103 57 Y HN 0.212 nan 8.280 nan 0.000 0.522 58 G N 0.276 109.114 108.800 0.063 0.000 2.141 58 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.195 58 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.195 58 G C 1.026 175.920 174.900 -0.009 0.000 1.012 58 G CA 0.299 45.411 45.100 0.021 0.000 0.696 58 G HN 0.488 nan 8.290 nan 0.000 0.508 59 I N 0.119 120.650 120.570 -0.065 0.000 2.208 59 I HA -0.044 4.126 4.170 -0.000 0.000 0.245 59 I C 2.446 178.501 176.117 -0.103 0.000 1.097 59 I CA 2.204 63.426 61.300 -0.131 0.000 1.363 59 I CB 0.024 37.859 38.000 -0.274 0.000 1.051 59 I HN 0.433 nan 8.210 nan 0.000 0.413 60 A N 0.486 123.260 122.820 -0.076 0.000 2.337 60 A HA 0.467 4.787 4.320 -0.000 0.000 0.227 60 A C 0.905 178.501 177.584 0.019 0.000 1.259 60 A CA 0.537 52.578 52.037 0.007 0.000 0.870 60 A CB -0.759 18.306 19.000 0.107 0.000 0.927 60 A HN 0.660 nan 8.150 nan 0.000 0.497 73 L N 3.141 124.367 121.223 0.006 0.000 2.079 73 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 73 L C 1.750 178.623 176.870 0.004 0.000 1.081 73 L CA 2.471 57.310 54.840 -0.002 0.000 0.752 73 L CB -0.348 41.707 42.059 -0.006 0.000 0.896 73 L HN 0.357 nan 8.230 nan 0.000 0.433 74 D N -1.872 118.538 120.400 0.017 0.000 2.183 74 D HA -0.126 4.513 4.640 -0.000 0.000 0.203 74 D C 2.028 178.348 176.300 0.034 0.000 0.969 74 D CA 1.199 55.218 54.000 0.032 0.000 0.842 74 D CB -0.728 40.094 40.800 0.036 0.000 0.957 74 D HN 0.261 nan 8.370 nan 0.000 0.484 75 V N 0.693 120.621 119.914 0.024 0.000 2.379 75 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 75 V C 2.572 178.680 176.094 0.024 0.000 1.044 75 V CA 1.130 63.444 62.300 0.024 0.000 1.036 75 V CB -0.554 31.278 31.823 0.015 0.000 0.664 75 V HN 0.150 nan 8.190 nan 0.000 0.453 76 L N 0.216 121.447 121.223 0.013 0.000 2.046 76 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 76 L C 2.476 179.350 176.870 0.008 0.000 1.077 76 L CA 2.198 57.041 54.840 0.005 0.000 0.747 76 L CB -0.669 41.386 42.059 -0.007 0.000 0.896 76 L HN 0.283 nan 8.230 nan 0.000 0.432 77 S N -0.188 115.521 115.700 0.015 0.000 2.368 77 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 77 S C 1.809 176.444 174.600 0.059 0.000 1.030 77 S CA 1.441 59.657 58.200 0.027 0.000 0.999 77 S CB -0.677 62.547 63.200 0.041 0.000 0.844 77 S HN 0.601 nan 8.310 nan 0.000 0.459 78 N N 1.593 120.351 118.700 0.096 0.000 2.069 78 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 78 N C 1.148 176.721 175.510 0.105 0.000 1.031 78 N CA 1.657 54.805 53.050 0.163 0.000 0.852 78 N CB -0.291 38.278 38.487 0.135 0.000 1.018 78 N HN 0.191 nan 8.380 nan 0.000 0.423 79 D N -0.165 120.268 120.400 0.053 0.000 2.144 79 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 79 D C 2.017 178.315 176.300 -0.002 0.000 0.984 79 D CA 0.650 54.666 54.000 0.027 0.000 0.834 79 D CB -0.278 40.531 40.800 0.015 0.000 0.955 79 D HN 0.322 nan 8.370 nan 0.000 0.465 80 L N 0.143 121.358 121.223 -0.015 0.000 2.027 80 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 80 L C 2.540 179.357 176.870 -0.088 0.000 1.074 80 L CA 0.668 55.484 54.840 -0.040 0.000 0.745 80 L CB -0.348 41.691 42.059 -0.033 0.000 0.898 80 L HN -0.060 nan 8.230 nan 0.000 0.433 81 V N -0.851 118.981 119.914 -0.136 0.000 2.237 81 V HA -0.318 3.802 4.120 -0.000 0.000 0.245 81 V C 2.598 178.502 176.094 -0.316 0.000 1.046 81 V CA 1.551 63.654 62.300 -0.329 0.000 1.007 81 V CB -0.485 30.963 31.823 -0.626 0.000 0.638 81 V HN 0.341 nan 8.190 nan 0.000 0.445 82 M N 0.421 119.932 119.600 -0.149 0.000 2.088 82 M HA -0.261 4.219 4.480 -0.000 0.000 0.256 82 M C 2.140 178.417 176.300 -0.039 0.000 1.071 82 M CA 2.392 57.691 55.300 -0.000 0.000 1.097 82 M CB -1.805 30.855 32.600 0.100 0.000 1.315 82 M HN 0.531 nan 8.290 nan 0.000 0.406 83 N N -0.459 118.216 118.700 -0.042 0.000 2.188 83 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 83 N C 1.506 176.983 175.510 -0.055 0.000 1.018 83 N CA 1.203 54.229 53.050 -0.040 0.000 0.858 83 N CB 0.073 38.544 38.487 -0.027 0.000 0.989 83 N HN 0.128 nan 8.380 nan 0.000 0.426 84 M N -0.012 119.542 119.600 -0.076 0.000 2.200 84 M HA 0.006 4.486 4.480 -0.000 0.000 0.265 84 M C 1.901 178.149 176.300 -0.087 0.000 1.066 84 M CA 0.904 56.158 55.300 -0.077 0.000 1.127 84 M CB -0.940 31.604 32.600 -0.094 0.000 1.379 84 M HN 0.243 nan 8.290 nan 0.000 0.420 85 L N -0.335 120.816 121.223 -0.121 0.000 2.027 85 L HA -0.226 4.114 4.340 -0.000 0.000 0.206 85 L C 2.471 179.303 176.870 -0.063 0.000 1.074 85 L CA 1.201 55.980 54.840 -0.102 0.000 0.745 85 L CB -0.641 41.341 42.059 -0.129 0.000 0.898 85 L HN 0.273 nan 8.230 nan 0.000 0.433 86 K N 0.219 120.579 120.400 -0.067 0.000 2.059 86 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 86 K C 2.060 178.554 176.600 -0.177 0.000 1.050 86 K CA 2.052 58.278 56.287 -0.102 0.000 0.927 86 K CB -0.270 32.179 32.500 -0.086 0.000 0.714 86 K HN 0.375 nan 8.250 nan 0.000 0.447 87 S N 0.135 115.767 115.700 -0.113 0.000 2.603 87 S HA -0.024 4.446 4.470 -0.000 0.000 0.220 87 S C 1.730 176.393 174.600 0.106 0.000 0.967 87 S CA 0.642 58.800 58.200 -0.069 0.000 0.920 87 S CB 0.059 63.266 63.200 0.011 0.000 0.773 87 S HN 0.279 nan 8.310 nan 0.000 0.529 88 S N 1.059 116.795 115.700 0.060 0.000 2.447 88 S HA 0.016 4.485 4.470 -0.000 0.000 0.233 88 S C 0.725 175.505 174.600 0.300 0.000 1.006 88 S CA 0.288 58.569 58.200 0.134 0.000 0.957 88 S CB -1.185 62.039 63.200 0.041 0.000 0.773 88 S HN 0.510 nan 8.310 nan 0.000 0.507 89 F N -0.212 119.744 119.950 0.009 0.000 3.034 89 F HA -0.269 4.258 4.527 -0.000 0.000 0.286 89 F C 1.288 177.111 175.800 0.039 0.000 0.804 89 F CA 0.372 58.383 58.000 0.019 0.000 1.161 89 F CB -1.686 37.321 39.000 0.011 0.000 1.317 89 F HN 0.433 nan 8.300 nan 0.000 0.453 90 A N -1.212 121.706 122.820 0.163 0.000 2.508 90 A HA 0.500 4.820 4.320 -0.000 0.000 0.250 90 A C 0.927 178.635 177.584 0.207 0.000 1.208 90 A CA 0.787 52.940 52.037 0.194 0.000 0.960 90 A CB 0.228 19.337 19.000 0.183 0.000 1.099 90 A HN 0.400 nan 8.150 nan 0.000 0.542 91 T N -4.223 110.399 114.554 0.112 0.000 2.916 91 T HA 0.470 4.820 4.350 -0.000 0.000 0.292 91 T C 0.544 175.276 174.700 0.052 0.000 1.064 91 T CA -0.012 62.153 62.100 0.108 0.000 1.011 91 T CB 1.442 70.364 68.868 0.089 0.000 1.152 91 T HN 0.684 nan 8.240 nan 0.000 0.510 92 C N 0.016 119.351 119.300 0.058 0.000 3.685 92 C HA 0.661 5.120 4.460 -0.000 0.000 0.513 92 C C -0.093 174.918 174.990 0.035 0.000 1.448 92 C CA -0.319 58.716 59.018 0.028 0.000 2.275 92 C CB -0.575 27.174 27.740 0.016 0.000 3.373 92 C HN 0.696 nan 8.230 nan 0.000 0.627 93 V N 2.012 121.963 119.914 0.062 0.000 2.760 93 V HA 0.614 4.734 4.120 -0.000 0.000 0.309 93 V C -1.014 175.141 176.094 0.102 0.000 1.077 93 V CA -0.229 62.110 62.300 0.064 0.000 0.910 93 V CB 1.863 33.715 31.823 0.047 0.000 1.008 93 V HN 0.379 nan 8.190 nan 0.000 0.424 94 L N 4.566 125.849 121.223 0.099 0.000 2.441 94 L HA 0.643 4.983 4.340 -0.000 0.000 0.270 94 L C -0.923 175.969 176.870 0.036 0.000 0.973 94 L CA -0.621 54.312 54.840 0.155 0.000 0.842 94 L CB 2.169 44.372 42.059 0.240 0.000 1.239 94 L HN 0.374 nan 8.230 nan 0.000 0.406 95 V N 1.993 121.876 119.914 -0.051 0.000 2.398 95 V HA 0.557 4.677 4.120 -0.000 0.000 0.286 95 V C -0.050 175.663 176.094 -0.634 0.000 1.026 95 V CA -0.184 61.986 62.300 -0.216 0.000 0.868 95 V CB 1.864 33.623 31.823 -0.107 0.000 0.982 95 V HN 0.787 nan 8.190 nan 0.000 0.443 96 S N 2.490 117.771 115.700 -0.699 0.000 2.568 96 S HA 0.370 4.840 4.470 -0.000 0.000 0.293 96 S C 0.767 174.915 174.600 -0.753 0.000 1.089 96 S CA -0.496 57.076 58.200 -1.047 0.000 0.945 96 S CB 1.980 64.645 63.200 -0.891 0.000 1.077 96 S HN 0.822 nan 8.310 nan 0.000 0.485 97 E N 1.608 121.249 120.200 -0.932 0.000 2.118 97 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 97 E C 1.000 177.463 176.600 -0.228 0.000 0.992 97 E CA 1.354 57.396 56.400 -0.596 0.000 0.804 97 E CB 0.037 29.532 29.700 -0.341 0.000 0.741 97 E HN 0.669 nan 8.360 nan 0.000 0.458 98 E N 0.732 120.819 120.200 -0.187 0.000 2.274 98 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 98 E C -0.154 176.397 176.600 -0.081 0.000 0.996 98 E CA 0.521 56.866 56.400 -0.091 0.000 0.840 98 E CB 0.075 29.754 29.700 -0.035 0.000 0.772 98 E HN 0.241 nan 8.360 nan 0.000 0.491 99 D N 0.372 120.723 120.400 -0.082 0.000 2.344 99 D HA 0.057 4.697 4.640 -0.000 0.000 0.239 99 D C 0.857 177.190 176.300 0.055 0.000 1.064 99 D CA -0.234 53.755 54.000 -0.017 0.000 0.829 99 D CB 2.056 42.853 40.800 -0.005 0.000 1.129 99 D HN -0.168 nan 8.370 nan 0.000 0.506 100 K N 1.388 121.792 120.400 0.006 0.000 2.148 100 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 100 K C 0.460 177.103 176.600 0.072 0.000 1.050 100 K CA 1.286 57.564 56.287 -0.015 0.000 0.942 100 K CB 0.125 32.574 32.500 -0.085 0.000 0.724 100 K HN 0.424 nan 8.250 nan 0.000 0.446 101 H N -0.787 118.350 119.070 0.111 0.000 2.533 101 H HA 0.468 5.024 4.556 -0.000 0.000 0.343 101 H C -0.763 174.587 175.328 0.036 0.000 1.160 101 H CA -0.427 55.664 56.048 0.071 0.000 1.218 101 H CB 1.664 31.448 29.762 0.036 0.000 1.566 101 H HN 0.246 nan 8.280 nan 0.000 0.522 102 A N 2.866 125.787 122.820 0.168 0.000 2.445 102 A HA 0.206 4.526 4.320 -0.000 0.000 0.242 102 A C 0.088 177.717 177.584 0.074 0.000 1.075 102 A CA -0.255 51.825 52.037 0.072 0.000 0.777 102 A CB -0.054 18.975 19.000 0.048 0.000 1.013 102 A HN 0.422 nan 8.150 nan 0.000 0.493 103 I N 3.316 123.916 120.570 0.051 0.000 2.315 103 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 103 I C -0.106 176.034 176.117 0.038 0.000 1.006 103 I CA -0.640 60.688 61.300 0.047 0.000 1.265 103 I CB 0.859 38.895 38.000 0.060 0.000 1.387 103 I HN 0.330 nan 8.210 nan 0.000 0.475 104 I N 7.240 127.822 120.570 0.019 0.000 2.331 104 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 104 I C 0.410 176.526 176.117 -0.002 0.000 0.998 104 I CA -0.726 60.580 61.300 0.009 0.000 1.267 104 I CB 1.163 39.162 38.000 -0.003 0.000 1.386 104 I HN 0.068 nan 8.210 nan 0.000 0.476 105 V N 6.483 126.393 119.914 -0.006 0.000 2.655 105 V HA 0.000 4.120 4.120 -0.000 0.000 0.300 105 V C 0.941 177.009 176.094 -0.043 0.000 1.044 105 V CA -0.553 61.728 62.300 -0.032 0.000 1.095 105 V CB 0.031 31.828 31.823 -0.043 0.000 0.952 105 V HN 0.696 nan 8.190 nan 0.000 0.485 106 E N 6.301 126.466 120.200 -0.058 0.000 2.568 106 E HA -0.070 4.280 4.350 -0.000 0.000 0.262 106 E C -1.523 175.042 176.600 -0.057 0.000 0.961 106 E CA -0.774 55.593 56.400 -0.055 0.000 0.945 106 E CB 0.318 29.979 29.700 -0.065 0.000 0.924 106 E HN 0.493 nan 8.360 nan 0.000 0.467 107 P HA -0.259 nan 4.420 nan 0.000 0.216 107 P C 1.049 178.340 177.300 -0.013 0.000 1.150 107 P CA 1.368 64.457 63.100 -0.019 0.000 0.843 107 P CB 0.089 31.785 31.700 -0.007 0.000 0.787 108 E N 0.274 120.465 120.200 -0.016 0.000 2.427 108 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 108 E C 1.117 177.701 176.600 -0.025 0.000 1.028 108 E CA 1.015 57.430 56.400 0.025 0.000 0.864 108 E CB -0.411 29.316 29.700 0.045 0.000 0.813 108 E HN 0.308 nan 8.360 nan 0.000 0.514 109 K N 0.550 120.830 120.400 -0.199 0.000 2.373 109 K HA 0.208 4.528 4.320 -0.000 0.000 0.200 109 K C 0.384 176.820 176.600 -0.273 0.000 1.054 109 K CA -0.375 55.586 56.287 -0.543 0.000 1.065 109 K CB 0.706 32.844 32.500 -0.603 0.000 0.886 109 K HN -0.095 nan 8.250 nan 0.000 0.546 110 R N 1.169 121.613 120.500 -0.093 0.000 2.538 110 R HA 0.051 4.391 4.340 -0.000 0.000 0.282 110 R C 0.511 176.829 176.300 0.030 0.000 1.009 110 R CA 0.190 56.275 56.100 -0.026 0.000 1.063 110 R CB 0.628 30.922 30.300 -0.009 0.000 0.945 110 R HN 0.178 nan 8.270 nan 0.000 0.414 111 G N 1.070 109.894 108.800 0.040 0.000 3.217 111 G HA2 0.214 4.174 3.960 -0.000 0.000 0.213 111 G HA3 0.214 4.174 3.960 -0.000 0.000 0.213 111 G C -0.272 174.629 174.900 0.002 0.000 1.294 111 G CA -0.612 44.525 45.100 0.061 0.000 0.987 111 G HN 0.618 nan 8.290 nan 0.000 0.584 112 K N -1.491 118.862 120.400 -0.078 0.000 2.358 112 K HA 0.307 4.627 4.320 -0.000 0.000 0.197 112 K C -0.793 175.595 176.600 -0.354 0.000 1.025 112 K CA -0.038 56.095 56.287 -0.257 0.000 1.104 112 K CB 0.134 32.404 32.500 -0.383 0.000 0.855 112 K HN 0.323 nan 8.250 nan 0.000 0.531 113 Y N 0.715 121.042 120.300 0.045 0.000 2.420 113 Y HA 0.406 4.956 4.550 -0.000 0.000 0.334 113 Y C -0.197 175.750 175.900 0.078 0.000 1.094 113 Y CA -1.334 56.803 58.100 0.062 0.000 1.126 113 Y CB 1.894 40.383 38.460 0.048 0.000 1.217 113 Y HN -0.314 nan 8.280 nan 0.000 0.462 114 V N 4.013 124.099 119.914 0.287 0.000 2.398 114 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 114 V C -0.584 175.686 176.094 0.294 0.000 1.026 114 V CA -0.836 61.605 62.300 0.237 0.000 0.868 114 V CB 1.264 33.202 31.823 0.191 0.000 0.982 114 V HN 0.524 nan 8.190 nan 0.000 0.443 115 V N 3.664 123.735 119.914 0.262 0.000 2.448 115 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 115 V C -0.232 176.072 176.094 0.350 0.000 1.025 115 V CA -0.505 61.977 62.300 0.303 0.000 0.859 115 V CB 1.702 33.679 31.823 0.256 0.000 0.988 115 V HN 0.953 nan 8.190 nan 0.000 0.431 116 C N 6.365 125.876 119.300 0.351 0.000 2.303 116 C HA 0.856 5.316 4.460 -0.000 0.000 0.326 116 C C -0.229 174.974 174.990 0.355 0.000 1.285 116 C CA -0.782 58.398 59.018 0.270 0.000 1.675 116 C CB -0.513 27.408 27.740 0.302 0.000 2.289 116 C HN 0.837 nan 8.230 nan 0.000 0.512 117 F N 0.466 120.495 119.950 0.132 0.000 2.613 117 F HA 0.655 5.182 4.527 -0.000 0.000 0.310 117 F C -0.885 174.912 175.800 -0.004 0.000 1.085 117 F CA -1.076 57.002 58.000 0.130 0.000 0.945 117 F CB 1.077 40.151 39.000 0.124 0.000 1.298 117 F HN 0.296 nan 8.300 nan 0.000 0.455 118 D N 3.745 124.308 120.400 0.272 0.000 2.441 118 D HA 0.347 4.987 4.640 -0.000 0.000 0.231 118 D C -1.921 174.557 176.300 0.296 0.000 1.073 118 D CA -2.292 51.808 54.000 0.167 0.000 0.850 118 D CB 2.291 43.247 40.800 0.260 0.000 1.062 118 D HN 0.277 nan 8.370 nan 0.000 0.524 119 P HA -0.039 nan 4.420 nan 0.000 0.217 119 P C 0.514 177.951 177.300 0.228 0.000 1.151 119 P CA 0.357 63.646 63.100 0.314 0.000 0.828 119 P CB 0.873 32.751 31.700 0.297 0.000 0.788 120 L N 0.129 121.461 121.223 0.182 0.000 2.448 120 L HA 0.342 4.681 4.340 -0.000 0.000 0.257 120 L C -0.660 176.296 176.870 0.143 0.000 1.504 120 L CA -0.648 54.293 54.840 0.169 0.000 0.852 120 L CB 0.241 42.363 42.059 0.106 0.000 1.051 120 L HN -0.230 nan 8.230 nan 0.000 0.518 121 D N 1.676 122.168 120.400 0.154 0.000 2.455 121 D HA 0.307 4.946 4.640 -0.000 0.000 0.241 121 D C 1.142 177.498 176.300 0.093 0.000 1.138 121 D CA 1.724 55.793 54.000 0.116 0.000 0.877 121 D CB 1.183 42.042 40.800 0.098 0.000 1.187 121 D HN 0.811 nan 8.370 nan 0.000 0.451 122 G N 2.352 111.198 108.800 0.077 0.000 2.176 122 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.253 122 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.253 122 G C 1.067 176.004 174.900 0.061 0.000 0.979 122 G CA 0.842 45.978 45.100 0.060 0.000 0.641 122 G HN 0.643 nan 8.290 nan 0.000 0.530 123 S N -0.168 115.573 115.700 0.068 0.000 2.474 123 S HA 0.094 4.564 4.470 -0.000 0.000 0.235 123 S C 2.151 176.781 174.600 0.050 0.000 0.997 123 S CA 1.774 60.008 58.200 0.057 0.000 0.949 123 S CB -0.081 63.153 63.200 0.055 0.000 0.766 123 S HN 0.665 nan 8.310 nan 0.000 0.517 124 S N 2.842 118.575 115.700 0.055 0.000 2.374 124 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 124 S C 0.940 175.569 174.600 0.050 0.000 1.037 124 S CA 1.700 59.933 58.200 0.054 0.000 1.024 124 S CB -0.539 62.701 63.200 0.066 0.000 0.861 124 S HN 0.781 nan 8.310 nan 0.000 0.456 125 N N 0.408 119.137 118.700 0.048 0.000 2.279 125 N HA 0.318 5.058 4.740 -0.000 0.000 0.226 125 N C 0.748 176.279 175.510 0.034 0.000 1.126 125 N CA -0.043 53.031 53.050 0.040 0.000 0.846 125 N CB 0.068 38.577 38.487 0.036 0.000 1.050 125 N HN 0.329 nan 8.380 nan 0.000 0.502 126 I N 0.314 120.905 120.570 0.036 0.000 2.916 126 I HA -0.179 3.991 4.170 -0.000 0.000 0.267 126 I C 0.680 176.814 176.117 0.029 0.000 1.263 126 I CA 1.094 62.413 61.300 0.033 0.000 1.471 126 I CB 0.180 38.199 38.000 0.032 0.000 1.089 126 I HN 0.184 nan 8.210 nan 0.000 0.468 127 D N 0.277 120.696 120.400 0.031 0.000 2.219 127 D HA -0.166 4.473 4.640 -0.000 0.000 0.205 127 D C 1.937 178.253 176.300 0.026 0.000 0.970 127 D CA 1.416 55.434 54.000 0.030 0.000 0.851 127 D CB -0.091 40.728 40.800 0.033 0.000 0.943 127 D HN 0.583 nan 8.370 nan 0.000 0.488 128 C N -0.225 119.089 119.300 0.024 0.000 2.754 128 C HA 0.415 4.874 4.460 -0.000 0.000 0.276 128 C C 1.441 176.441 174.990 0.017 0.000 1.264 128 C CA -0.540 58.489 59.018 0.019 0.000 1.700 128 C CB -1.303 26.448 27.740 0.018 0.000 1.885 128 C HN 0.360 nan 8.230 nan 0.000 0.607 129 L N -0.629 120.606 121.223 0.020 0.000 4.291 129 L HA -0.155 4.185 4.340 -0.000 0.000 0.413 129 L C 0.652 177.536 176.870 0.023 0.000 1.162 129 L CA 0.339 55.192 54.840 0.020 0.000 0.961 129 L CB -2.312 39.757 42.059 0.015 0.000 2.095 129 L HN 0.491 nan 8.230 nan 0.000 0.838 130 V N 1.232 121.159 119.914 0.020 0.000 2.814 130 V HA 0.038 4.158 4.120 -0.000 0.000 0.307 130 V C 1.361 177.473 176.094 0.031 0.000 1.089 130 V CA 0.823 63.132 62.300 0.016 0.000 1.212 130 V CB 1.446 33.272 31.823 0.006 0.000 0.912 130 V HN 0.385 nan 8.190 nan 0.000 0.497 131 S N 5.064 120.782 115.700 0.029 0.000 2.599 131 S HA 0.220 4.690 4.470 -0.000 0.000 0.303 131 S C -0.130 174.506 174.600 0.060 0.000 1.267 131 S CA 0.324 58.553 58.200 0.048 0.000 1.055 131 S CB 0.422 63.634 63.200 0.020 0.000 0.790 131 S HN 1.214 nan 8.310 nan 0.000 0.500 132 V N 0.107 120.100 119.914 0.131 0.000 3.156 132 V HA 1.112 5.232 4.120 -0.000 0.000 0.311 132 V C 0.248 176.493 176.094 0.252 0.000 1.208 132 V CA -0.470 61.932 62.300 0.171 0.000 1.063 132 V CB 1.754 33.685 31.823 0.180 0.000 1.098 132 V HN 1.028 nan 8.190 nan 0.000 0.452 133 G N -0.843 108.112 108.800 0.257 0.000 2.576 133 G HA2 0.597 4.557 3.960 -0.000 0.000 0.290 133 G HA3 0.597 4.557 3.960 -0.000 0.000 0.290 133 G C -1.320 173.726 174.900 0.244 0.000 1.442 133 G CA -0.344 44.837 45.100 0.135 0.000 0.792 133 G HN 0.857 nan 8.290 nan 0.000 0.491 134 T N 0.905 115.573 114.554 0.190 0.000 2.792 134 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 134 T C -0.187 174.677 174.700 0.274 0.000 0.990 134 T CA -0.107 62.160 62.100 0.278 0.000 0.960 134 T CB 0.879 69.943 68.868 0.327 0.000 0.939 134 T HN 0.408 nan 8.240 nan 0.000 0.439 135 I N 4.701 125.443 120.570 0.288 0.000 2.433 135 I HA 0.643 4.813 4.170 -0.000 0.000 0.292 135 I C -0.761 175.560 176.117 0.339 0.000 1.001 135 I CA -1.131 60.313 61.300 0.240 0.000 1.119 135 I CB 1.359 39.457 38.000 0.163 0.000 1.289 135 I HN 0.615 nan 8.210 nan 0.000 0.438 136 F N 3.000 123.044 119.950 0.158 0.000 2.588 136 F HA 0.951 5.478 4.527 -0.000 0.000 0.310 136 F C -0.339 175.498 175.800 0.062 0.000 1.082 136 F CA -0.957 57.127 58.000 0.139 0.000 0.929 136 F CB 1.753 40.790 39.000 0.061 0.000 1.254 136 F HN 0.408 nan 8.300 nan 0.000 0.455 137 G N 2.811 111.737 108.800 0.211 0.000 2.687 137 G HA2 0.669 4.628 3.960 -0.000 0.000 0.301 137 G HA3 0.669 4.628 3.960 -0.000 0.000 0.301 137 G C -1.901 173.002 174.900 0.005 0.000 1.416 137 G CA -0.872 44.215 45.100 -0.021 0.000 1.005 137 G HN 0.774 nan 8.290 nan 0.000 0.509 138 I N 1.498 121.956 120.570 -0.188 0.000 2.433 138 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 138 I C -0.964 174.965 176.117 -0.314 0.000 1.001 138 I CA -0.835 60.399 61.300 -0.110 0.000 1.119 138 I CB 1.780 39.724 38.000 -0.094 0.000 1.289 138 I HN 0.409 nan 8.210 nan 0.000 0.438 139 Y N 3.963 124.336 120.300 0.122 0.000 2.524 139 Y HA 0.560 5.110 4.550 -0.000 0.000 0.344 139 Y C 0.185 176.230 175.900 0.243 0.000 1.012 139 Y CA -0.891 57.288 58.100 0.132 0.000 1.068 139 Y CB 1.514 40.018 38.460 0.074 0.000 1.249 139 Y HN 0.404 nan 8.280 nan 0.000 0.468 140 R N 2.028 122.727 120.500 0.332 0.000 2.390 140 R HA 0.196 4.536 4.340 -0.000 0.000 0.291 140 R C -0.308 176.037 176.300 0.075 0.000 1.070 140 R CA -0.691 55.471 56.100 0.104 0.000 1.014 140 R CB 0.694 31.015 30.300 0.035 0.000 1.007 140 R HN 0.670 nan 8.270 nan 0.000 0.466 141 K N 2.924 123.318 120.400 -0.011 0.000 2.451 141 K HA -0.051 4.268 4.320 -0.000 0.000 0.280 141 K C 0.375 176.965 176.600 -0.017 0.000 1.020 141 K CA 0.046 56.328 56.287 -0.008 0.000 1.008 141 K CB 0.682 33.163 32.500 -0.030 0.000 0.917 141 K HN 0.377 nan 8.250 nan 0.000 0.478 142 K N 1.077 121.473 120.400 -0.007 0.000 2.284 142 K HA 0.025 4.345 4.320 -0.000 0.000 0.198 142 K C 0.531 177.125 176.600 -0.011 0.000 1.048 142 K CA 0.501 56.785 56.287 -0.005 0.000 0.987 142 K CB 0.314 32.814 32.500 -0.001 0.000 0.800 142 K HN 0.714 nan 8.250 nan 0.000 0.486 143 S N -0.734 114.958 115.700 -0.014 0.000 2.638 143 S HA 0.280 4.750 4.470 -0.000 0.000 0.302 143 S C 0.717 175.308 174.600 -0.015 0.000 1.096 143 S CA -0.572 57.621 58.200 -0.013 0.000 0.953 143 S CB 1.624 64.818 63.200 -0.011 0.000 1.107 143 S HN 0.124 nan 8.310 nan 0.000 0.503 144 T N -2.066 112.480 114.554 -0.013 0.000 3.169 144 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 144 T C -0.152 174.542 174.700 -0.010 0.000 1.111 144 T CA -0.214 61.879 62.100 -0.013 0.000 1.010 144 T CB -0.745 68.116 68.868 -0.011 0.000 0.984 144 T HN 0.531 nan 8.240 nan 0.000 0.537 145 D N 2.442 122.836 120.400 -0.010 0.000 2.364 145 D HA 0.160 4.800 4.640 -0.000 0.000 0.236 145 D C 0.438 176.733 176.300 -0.008 0.000 1.221 145 D CA -0.010 53.985 54.000 -0.008 0.000 0.891 145 D CB 0.321 41.116 40.800 -0.008 0.000 1.190 145 D HN 0.382 nan 8.370 nan 0.000 0.449 146 E N 1.458 121.654 120.200 -0.008 0.000 2.558 146 E HA 0.042 4.392 4.350 -0.000 0.000 0.255 146 E C -2.190 174.405 176.600 -0.007 0.000 0.968 146 E CA -1.065 55.330 56.400 -0.008 0.000 0.939 146 E CB 0.258 29.953 29.700 -0.008 0.000 0.921 146 E HN 0.102 nan 8.360 nan 0.000 0.477 147 P HA 0.001 nan 4.420 nan 0.000 0.265 147 P C -1.007 176.291 177.300 -0.003 0.000 1.193 147 P CA 0.071 63.169 63.100 -0.003 0.000 0.765 147 P CB 0.902 32.601 31.700 -0.001 0.000 0.823 148 S N 0.842 116.542 115.700 -0.000 0.000 2.776 148 S HA 0.265 4.735 4.470 -0.000 0.000 0.292 148 S C 1.002 175.608 174.600 0.009 0.000 1.187 148 S CA -0.817 57.386 58.200 0.004 0.000 0.834 148 S CB 1.213 64.413 63.200 0.001 0.000 1.199 148 S HN 0.356 nan 8.310 nan 0.000 0.514 149 E N 1.105 121.320 120.200 0.024 0.000 2.086 149 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 149 E C 1.577 178.170 176.600 -0.012 0.000 1.012 149 E CA 1.578 57.992 56.400 0.022 0.000 0.812 149 E CB -0.394 29.341 29.700 0.058 0.000 0.743 149 E HN 0.575 nan 8.360 nan 0.000 0.453 150 K N 0.688 121.081 120.400 -0.012 0.000 2.228 150 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 150 K C 1.591 178.161 176.600 -0.051 0.000 1.045 150 K CA 1.213 57.482 56.287 -0.030 0.000 0.931 150 K CB -0.097 32.391 32.500 -0.020 0.000 0.727 150 K HN 0.144 nan 8.250 nan 0.000 0.458 151 D N 0.414 120.790 120.400 -0.041 0.000 2.310 151 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 151 D C 1.378 177.621 176.300 -0.095 0.000 0.965 151 D CA 0.828 54.798 54.000 -0.050 0.000 0.879 151 D CB 0.177 40.965 40.800 -0.019 0.000 0.921 151 D HN 0.266 nan 8.370 nan 0.000 0.510 152 A N 0.025 122.783 122.820 -0.103 0.000 2.308 152 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 152 A C 1.474 178.916 177.584 -0.236 0.000 1.216 152 A CA -0.209 51.730 52.037 -0.163 0.000 0.864 152 A CB -0.031 18.925 19.000 -0.073 0.000 0.902 152 A HN 0.126 nan 8.150 nan 0.000 0.499 153 L N 1.170 122.285 121.223 -0.181 0.000 2.955 153 L HA 0.125 4.464 4.340 -0.000 0.000 0.238 153 L C -0.022 176.732 176.870 -0.193 0.000 1.359 153 L CA -0.038 54.707 54.840 -0.159 0.000 1.214 153 L CB -0.526 41.476 42.059 -0.095 0.000 1.600 153 L HN 0.451 nan 8.230 nan 0.000 0.442 154 Q N 1.481 121.073 119.800 -0.347 0.000 2.222 154 Q HA 0.383 4.723 4.340 -0.000 0.000 0.252 154 Q C -2.183 173.697 176.000 -0.200 0.000 0.926 154 Q CA -2.050 53.562 55.803 -0.319 0.000 0.899 154 Q CB 1.446 29.871 28.738 -0.522 0.000 1.250 154 Q HN 0.035 nan 8.270 nan 0.000 0.441 155 P HA -0.026 nan 4.420 nan 0.000 0.272 155 P C 0.367 177.784 177.300 0.195 0.000 1.223 155 P CA 0.059 63.190 63.100 0.052 0.000 0.784 155 P CB 0.673 32.404 31.700 0.052 0.000 0.923 156 G N 2.657 111.585 108.800 0.213 0.000 2.499 156 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 156 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 156 G C 1.519 176.556 174.900 0.228 0.000 1.109 156 G CA 0.209 45.464 45.100 0.258 0.000 0.749 156 G HN 0.394 nan 8.290 nan 0.000 0.568 157 R N 0.628 121.241 120.500 0.189 0.000 2.154 157 R HA -0.096 4.244 4.340 -0.000 0.000 0.248 157 R C 1.777 178.189 176.300 0.186 0.000 1.155 157 R CA 1.234 57.437 56.100 0.170 0.000 0.979 157 R CB -0.681 29.690 30.300 0.119 0.000 0.869 157 R HN 0.333 nan 8.270 nan 0.000 0.452 158 N N 0.286 119.130 118.700 0.242 0.000 2.467 158 N HA 0.036 4.776 4.740 -0.000 0.000 0.184 158 N C 0.247 175.866 175.510 0.182 0.000 1.106 158 N CA 0.121 53.333 53.050 0.270 0.000 0.892 158 N CB -0.018 38.673 38.487 0.340 0.000 0.969 158 N HN 0.121 nan 8.380 nan 0.000 0.454 159 L N 0.117 121.288 121.223 -0.086 0.000 2.514 159 L HA -0.055 4.285 4.340 -0.000 0.000 0.280 159 L C 1.446 178.104 176.870 -0.353 0.000 1.223 159 L CA -0.094 54.378 54.840 -0.614 0.000 0.864 159 L CB 0.757 42.223 42.059 -0.988 0.000 1.118 159 L HN -0.068 nan 8.230 nan 0.000 0.494 160 V N 2.201 121.910 119.914 -0.341 0.000 2.788 160 V HA 0.291 4.410 4.120 -0.000 0.000 0.241 160 V C 0.614 176.621 176.094 -0.145 0.000 1.083 160 V CA 1.192 63.424 62.300 -0.115 0.000 1.103 160 V CB 0.677 32.518 31.823 0.030 0.000 0.800 160 V HN 0.871 nan 8.190 nan 0.000 0.476 161 A N -1.044 121.602 122.820 -0.289 0.000 2.606 161 A HA 0.940 5.260 4.320 -0.000 0.000 0.293 161 A C -1.009 176.387 177.584 -0.312 0.000 1.082 161 A CA 0.134 52.063 52.037 -0.181 0.000 0.685 161 A CB 1.812 20.793 19.000 -0.031 0.000 1.284 161 A HN 0.841 nan 8.150 nan 0.000 0.408 162 A N -0.576 122.119 122.820 -0.208 0.000 2.586 162 A HA 1.021 5.341 4.320 -0.000 0.000 0.291 162 A C -0.081 177.193 177.584 -0.517 0.000 1.062 162 A CA 0.267 52.070 52.037 -0.389 0.000 0.666 162 A CB 0.727 19.469 19.000 -0.431 0.000 1.281 162 A HN 2.808 nan 8.150 nan 0.000 0.421 163 G N -1.223 106.928 108.800 -1.081 0.000 2.360 163 G HA2 0.695 4.655 3.960 -0.000 0.000 0.276 163 G HA3 0.695 4.655 3.960 -0.000 0.000 0.276 163 G C -1.464 172.918 174.900 -0.864 0.000 1.256 163 G CA 0.632 45.202 45.100 -0.885 0.000 0.890 163 G HN 2.381 nan 8.290 nan 0.000 0.486 164 Y N -2.420 117.644 120.300 -0.392 0.000 2.641 164 Y HA 0.832 5.382 4.550 -0.000 0.000 0.333 164 Y C -0.404 175.476 175.900 -0.033 0.000 1.174 164 Y CA -1.343 56.675 58.100 -0.136 0.000 1.057 164 Y CB 1.083 39.462 38.460 -0.135 0.000 1.322 164 Y HN 1.505 nan 8.280 nan 0.000 0.457 165 A N 2.448 125.355 122.820 0.144 0.000 2.288 165 A HA 0.703 5.023 4.320 -0.000 0.000 0.320 165 A C -1.819 175.575 177.584 -0.317 0.000 1.217 165 A CA -0.656 51.307 52.037 -0.123 0.000 0.840 165 A CB 1.017 19.906 19.000 -0.184 0.000 1.179 165 A HN 0.875 nan 8.150 nan 0.000 0.504 166 L N 3.212 124.258 121.223 -0.296 0.000 2.287 166 L HA 0.601 4.941 4.340 -0.000 0.000 0.287 166 L C -1.501 175.130 176.870 -0.398 0.000 1.022 166 L CA -0.381 54.258 54.840 -0.335 0.000 0.814 166 L CB 0.620 42.559 42.059 -0.201 0.000 1.217 166 L HN 0.569 nan 8.230 nan 0.000 0.420 167 Y N 5.333 125.660 120.300 0.045 0.000 2.802 167 Y HA 0.617 5.167 4.550 -0.000 0.000 0.330 167 Y C 0.988 176.899 175.900 0.018 0.000 1.193 167 Y CA -0.198 57.925 58.100 0.039 0.000 1.427 167 Y CB 0.179 38.666 38.460 0.044 0.000 1.357 167 Y HN 0.717 nan 8.280 nan 0.000 0.501 168 G N 0.454 109.303 108.800 0.082 0.000 2.945 168 G HA2 0.160 4.120 3.960 -0.000 0.000 0.156 168 G HA3 0.160 4.120 3.960 -0.000 0.000 0.156 168 G C 1.097 176.033 174.900 0.061 0.000 1.375 168 G CA -0.029 45.104 45.100 0.055 0.000 1.039 168 G HN 0.427 nan 8.290 nan 0.000 0.586 169 S N -0.711 115.017 115.700 0.046 0.000 2.400 169 S HA 0.271 4.740 4.470 -0.000 0.000 0.232 169 S C 1.050 175.675 174.600 0.042 0.000 1.025 169 S CA 1.325 59.549 58.200 0.041 0.000 0.993 169 S CB -0.350 62.873 63.200 0.038 0.000 0.808 169 S HN 1.265 nan 8.310 nan 0.000 0.478 170 A N 0.194 123.039 122.820 0.042 0.000 2.486 170 A HA 0.716 5.036 4.320 -0.000 0.000 0.289 170 A C -0.461 177.156 177.584 0.056 0.000 1.176 170 A CA -0.716 51.347 52.037 0.044 0.000 0.757 170 A CB 1.056 20.075 19.000 0.031 0.000 1.337 170 A HN 0.172 nan 8.150 nan 0.000 0.423 171 T N 1.741 116.340 114.554 0.076 0.000 2.744 171 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 171 T C -0.315 174.447 174.700 0.104 0.000 0.957 171 T CA 0.190 62.353 62.100 0.105 0.000 1.002 171 T CB 0.150 69.144 68.868 0.211 0.000 0.919 171 T HN 0.582 nan 8.240 nan 0.000 0.468 172 M N 4.667 124.289 119.600 0.036 0.000 2.395 172 M HA 0.610 5.089 4.480 -0.000 0.000 0.307 172 M C -1.775 174.534 176.300 0.014 0.000 1.091 172 M CA -1.017 54.320 55.300 0.061 0.000 0.919 172 M CB 1.733 34.299 32.600 -0.057 0.000 1.662 172 M HN 0.514 nan 8.290 nan 0.000 0.440 173 L N 5.577 126.831 121.223 0.052 0.000 2.272 173 L HA 0.597 4.937 4.340 -0.000 0.000 0.289 173 L C -1.463 175.349 176.870 -0.097 0.000 1.032 173 L CA -0.692 54.059 54.840 -0.149 0.000 0.810 173 L CB 1.457 43.184 42.059 -0.553 0.000 1.205 173 L HN 0.562 nan 8.230 nan 0.000 0.422 174 V N 6.244 125.953 119.914 -0.342 0.000 2.350 174 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 174 V C -0.293 175.627 176.094 -0.290 0.000 1.028 174 V CA -0.507 61.559 62.300 -0.389 0.000 0.860 174 V CB 1.502 32.841 31.823 -0.808 0.000 0.990 174 V HN 0.528 nan 8.190 nan 0.000 0.453 175 L N 5.596 126.795 121.223 -0.041 0.000 2.319 175 L HA 0.864 5.204 4.340 -0.000 0.000 0.281 175 L C 0.215 177.123 176.870 0.063 0.000 1.005 175 L CA -0.158 54.711 54.840 0.048 0.000 0.828 175 L CB 1.265 43.407 42.059 0.138 0.000 1.227 175 L HN 0.685 nan 8.230 nan 0.000 0.415 176 A N 6.692 129.551 122.820 0.064 0.000 2.290 176 A HA 0.848 5.168 4.320 -0.000 0.000 0.310 176 A C -0.394 177.379 177.584 0.315 0.000 1.202 176 A CA -0.410 51.723 52.037 0.159 0.000 0.837 176 A CB 0.517 19.622 19.000 0.176 0.000 1.139 176 A HN 0.835 nan 8.150 nan 0.000 0.509 177 M N 0.478 120.232 119.600 0.258 0.000 2.948 177 M HA 0.271 4.751 4.480 -0.000 0.000 0.278 177 M C -0.172 176.240 176.300 0.187 0.000 1.293 177 M CA -0.813 54.646 55.300 0.265 0.000 0.777 177 M CB 1.381 34.097 32.600 0.194 0.000 1.713 177 M HN 0.656 nan 8.290 nan 0.000 0.444 178 D N 0.715 121.213 120.400 0.162 0.000 2.182 178 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 178 D C 1.787 178.122 176.300 0.059 0.000 0.986 178 D CA 1.481 55.536 54.000 0.093 0.000 0.847 178 D CB -0.251 40.600 40.800 0.086 0.000 0.942 178 D HN 0.752 nan 8.370 nan 0.000 0.467 179 C N -0.782 118.567 119.300 0.082 0.000 2.466 179 C HA 0.465 4.925 4.460 -0.000 0.000 0.283 179 C C 1.397 176.435 174.990 0.080 0.000 1.472 179 C CA 0.085 59.154 59.018 0.084 0.000 1.765 179 C CB -1.214 26.596 27.740 0.116 0.000 1.724 179 C HN 0.405 nan 8.230 nan 0.000 0.560 180 G N -0.420 108.414 108.800 0.056 0.000 2.396 180 G HA2 0.155 4.115 3.960 -0.000 0.000 0.254 180 G HA3 0.155 4.115 3.960 -0.000 0.000 0.254 180 G C -1.002 173.912 174.900 0.025 0.000 1.248 180 G CA -0.259 44.849 45.100 0.013 0.000 1.033 180 G HN 0.815 nan 8.290 nan 0.000 0.502 181 V N 1.093 120.995 119.914 -0.019 0.000 2.398 181 V HA 0.653 4.772 4.120 -0.000 0.000 0.286 181 V C 0.035 176.078 176.094 -0.087 0.000 1.026 181 V CA -0.672 61.604 62.300 -0.040 0.000 0.868 181 V CB 1.412 33.195 31.823 -0.066 0.000 0.982 181 V HN 0.709 nan 8.190 nan 0.000 0.443 182 N N 2.333 120.963 118.700 -0.117 0.000 2.258 182 N HA 0.629 5.369 4.740 -0.000 0.000 0.299 182 N C -1.286 173.989 175.510 -0.393 0.000 1.047 182 N CA -0.438 52.408 53.050 -0.339 0.000 0.814 182 N CB 1.854 40.002 38.487 -0.566 0.000 1.413 182 N HN 0.634 nan 8.380 nan 0.000 0.478 183 C N 1.975 120.945 119.300 -0.549 0.000 2.322 183 C HA 0.556 5.016 4.460 -0.000 0.000 0.324 183 C C -0.938 173.741 174.990 -0.517 0.000 1.284 183 C CA -0.839 57.963 59.018 -0.360 0.000 1.606 183 C CB -1.205 26.436 27.740 -0.165 0.000 2.251 183 C HN 0.601 nan 8.230 nan 0.000 0.502 184 F N 2.971 122.870 119.950 -0.085 0.000 2.477 184 F HA 0.522 5.049 4.527 -0.000 0.000 0.335 184 F C 0.195 176.081 175.800 0.142 0.000 1.130 184 F CA -0.758 57.249 58.000 0.013 0.000 0.948 184 F CB 1.223 40.230 39.000 0.012 0.000 1.154 184 F HN 0.403 nan 8.300 nan 0.000 0.439 185 M N 4.448 124.190 119.600 0.237 0.000 2.146 185 M HA 0.397 4.877 4.480 -0.000 0.000 0.357 185 M C -1.042 175.339 176.300 0.136 0.000 1.261 185 M CA -0.802 54.598 55.300 0.168 0.000 1.106 185 M CB 0.789 33.427 32.600 0.063 0.000 1.612 185 M HN 0.529 nan 8.290 nan 0.000 0.470 186 L N 5.691 126.938 121.223 0.039 0.000 2.385 186 L HA 0.270 4.610 4.340 -0.000 0.000 0.281 186 L C -0.632 176.134 176.870 -0.172 0.000 1.106 186 L CA 0.383 55.030 54.840 -0.323 0.000 0.856 186 L CB 0.006 41.774 42.059 -0.485 0.000 1.186 186 L HN 0.605 nan 8.230 nan 0.000 0.453 187 D N 7.689 127.989 120.400 -0.166 0.000 2.374 187 D HA 0.209 4.849 4.640 -0.000 0.000 0.240 187 D C -1.809 174.418 176.300 -0.121 0.000 1.229 187 D CA -1.984 51.955 54.000 -0.102 0.000 0.895 187 D CB 1.416 42.176 40.800 -0.067 0.000 1.046 187 D HN 0.408 nan 8.370 nan 0.000 0.498 188 P HA 0.028 nan 4.420 nan 0.000 0.241 188 P C 0.853 178.118 177.300 -0.058 0.000 1.191 188 P CA 0.240 63.291 63.100 -0.081 0.000 0.771 188 P CB 0.290 31.959 31.700 -0.051 0.000 0.929 189 A N 0.564 123.355 122.820 -0.048 0.000 2.014 189 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 189 A C 1.939 179.500 177.584 -0.039 0.000 1.163 189 A CA 1.330 53.345 52.037 -0.036 0.000 0.652 189 A CB -1.027 17.957 19.000 -0.027 0.000 0.808 189 A HN 0.395 nan 8.150 nan 0.000 0.449 190 I N -6.800 113.739 120.570 -0.053 0.000 4.557 190 I HA 0.492 4.662 4.170 -0.000 0.000 0.333 190 I C 1.004 177.080 176.117 -0.068 0.000 1.332 190 I CA 0.384 61.655 61.300 -0.049 0.000 1.240 190 I CB 0.280 38.258 38.000 -0.037 0.000 1.312 190 I HN 0.302 nan 8.210 nan 0.000 0.457 191 G N 2.104 110.840 108.800 -0.107 0.000 2.246 191 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.273 191 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.273 191 G C -0.371 174.424 174.900 -0.174 0.000 1.055 191 G CA 0.202 45.213 45.100 -0.149 0.000 0.851 191 G HN 0.516 nan 8.290 nan 0.000 0.500 192 E N -0.921 119.164 120.200 -0.192 0.000 2.222 192 E HA 0.519 4.869 4.350 -0.000 0.000 0.267 192 E C -0.478 175.995 176.600 -0.212 0.000 0.884 192 E CA -0.946 55.373 56.400 -0.134 0.000 0.764 192 E CB 0.996 30.679 29.700 -0.029 0.000 1.169 192 E HN 0.084 nan 8.360 nan 0.000 0.413 193 F N 2.853 122.816 119.950 0.021 0.000 2.434 193 F HA 0.193 4.720 4.527 -0.000 0.000 0.358 193 F C 0.581 176.480 175.800 0.165 0.000 1.136 193 F CA -0.309 57.730 58.000 0.065 0.000 1.157 193 F CB 0.343 39.328 39.000 -0.025 0.000 1.167 193 F HN 0.156 nan 8.300 nan 0.000 0.539 194 I N 5.248 125.993 120.570 0.291 0.000 2.331 194 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 194 I C -0.106 176.122 176.117 0.184 0.000 0.998 194 I CA -0.982 60.442 61.300 0.207 0.000 1.267 194 I CB 1.182 39.233 38.000 0.085 0.000 1.386 194 I HN 0.307 nan 8.210 nan 0.000 0.476 195 L N 8.835 130.125 121.223 0.112 0.000 2.500 195 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 195 L C 0.758 177.490 176.870 -0.228 0.000 1.149 195 L CA 0.627 55.281 54.840 -0.310 0.000 0.897 195 L CB 0.611 42.478 42.059 -0.320 0.000 1.178 195 L HN 0.541 nan 8.230 nan 0.000 0.473 196 V N -0.102 119.641 119.914 -0.284 0.000 3.539 196 V HA 0.496 4.616 4.120 -0.000 0.000 0.262 196 V C -0.150 175.838 176.094 -0.176 0.000 1.381 196 V CA 0.074 62.275 62.300 -0.164 0.000 1.060 196 V CB 0.389 32.157 31.823 -0.090 0.000 0.842 196 V HN 0.711 nan 8.190 nan 0.000 0.445 197 D N 1.723 121.970 120.400 -0.255 0.000 2.602 197 D HA 0.415 5.055 4.640 -0.000 0.000 0.245 197 D C -1.065 175.071 176.300 -0.274 0.000 1.325 197 D CA -0.177 53.696 54.000 -0.212 0.000 0.952 197 D CB 2.164 42.864 40.800 -0.168 0.000 1.317 197 D HN 0.413 nan 8.370 nan 0.000 0.577 198 K N 0.998 121.274 120.400 -0.206 0.000 2.159 198 K HA 0.212 4.532 4.320 -0.000 0.000 0.266 198 K C -0.120 176.406 176.600 -0.123 0.000 0.975 198 K CA -0.719 55.453 56.287 -0.192 0.000 0.865 198 K CB 1.360 33.787 32.500 -0.122 0.000 1.087 198 K HN 0.214 nan 8.250 nan 0.000 0.446 199 D N 1.556 121.894 120.400 -0.103 0.000 2.735 199 D HA -0.143 4.497 4.640 -0.000 0.000 0.235 199 D C -0.575 175.685 176.300 -0.067 0.000 1.175 199 D CA 0.443 54.411 54.000 -0.054 0.000 0.683 199 D CB -0.745 40.044 40.800 -0.019 0.000 1.008 199 D HN 0.323 nan 8.370 nan 0.000 0.416 200 V N -0.674 119.187 119.914 -0.088 0.000 2.555 200 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 200 V C 0.636 176.687 176.094 -0.072 0.000 1.044 200 V CA -0.299 61.949 62.300 -0.088 0.000 1.026 200 V CB 1.657 33.415 31.823 -0.108 0.000 0.981 200 V HN 0.063 nan 8.190 nan 0.000 0.480 201 K N 4.355 124.716 120.400 -0.064 0.000 2.316 201 K HA 0.576 4.896 4.320 -0.000 0.000 0.251 201 K C -0.562 176.006 176.600 -0.052 0.000 0.934 201 K CA -0.832 55.424 56.287 -0.052 0.000 0.802 201 K CB 3.040 35.516 32.500 -0.040 0.000 1.171 201 K HN 0.856 nan 8.250 nan 0.000 0.426 202 I N 1.707 122.252 120.570 -0.042 0.000 2.779 202 I HA -0.002 4.168 4.170 -0.000 0.000 0.285 202 I C 0.372 176.478 176.117 -0.018 0.000 1.134 202 I CA -0.050 61.231 61.300 -0.033 0.000 1.398 202 I CB 0.613 38.604 38.000 -0.016 0.000 1.404 202 I HN 0.343 nan 8.210 nan 0.000 0.587 203 K N 5.526 125.919 120.400 -0.011 0.000 2.414 203 K HA -0.046 4.274 4.320 -0.000 0.000 0.272 203 K C 0.845 177.457 176.600 0.020 0.000 0.993 203 K CA 0.117 56.406 56.287 0.003 0.000 0.964 203 K CB 0.602 33.108 32.500 0.011 0.000 0.925 203 K HN 0.509 nan 8.250 nan 0.000 0.487 204 K N 1.984 122.397 120.400 0.023 0.000 2.097 204 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 204 K C 0.081 176.715 176.600 0.058 0.000 1.049 204 K CA 1.531 57.839 56.287 0.035 0.000 0.933 204 K CB 0.225 32.743 32.500 0.029 0.000 0.717 204 K HN 0.322 nan 8.250 nan 0.000 0.442 205 K N -0.531 119.904 120.400 0.059 0.000 2.513 205 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 205 K C -0.831 175.800 176.600 0.052 0.000 0.939 205 K CA -0.674 55.666 56.287 0.087 0.000 0.793 205 K CB 2.007 34.566 32.500 0.098 0.000 1.241 205 K HN 0.177 nan 8.250 nan 0.000 0.431 206 G N 1.559 110.400 108.800 0.067 0.000 2.671 206 G HA2 0.367 4.327 3.960 -0.000 0.000 0.275 206 G HA3 0.367 4.327 3.960 -0.000 0.000 0.275 206 G C -0.449 174.264 174.900 -0.312 0.000 1.368 206 G CA -0.467 44.616 45.100 -0.028 0.000 1.044 206 G HN 0.603 nan 8.290 nan 0.000 0.543 207 K N -1.002 119.144 120.400 -0.423 0.000 2.589 207 K HA 0.339 4.658 4.320 -0.000 0.000 0.198 207 K C -0.563 175.749 176.600 -0.480 0.000 1.114 207 K CA 0.026 55.798 56.287 -0.858 0.000 1.070 207 K CB 0.837 33.064 32.500 -0.456 0.000 0.860 207 K HN 0.254 nan 8.250 nan 0.000 0.536 208 I N 1.547 122.051 120.570 -0.110 0.000 2.545 208 I HA 0.313 4.482 4.170 -0.000 0.000 0.292 208 I C -0.861 175.466 176.117 0.349 0.000 1.040 208 I CA -1.387 59.964 61.300 0.086 0.000 1.068 208 I CB 1.330 39.331 38.000 0.002 0.000 1.251 208 I HN 0.004 nan 8.210 nan 0.000 0.424 209 Y N 3.331 123.799 120.300 0.279 0.000 2.468 209 Y HA 0.786 5.336 4.550 -0.000 0.000 0.342 209 Y C -0.448 175.544 175.900 0.154 0.000 1.021 209 Y CA -1.177 57.057 58.100 0.224 0.000 1.079 209 Y CB 1.777 40.341 38.460 0.173 0.000 1.226 209 Y HN 0.405 nan 8.280 nan 0.000 0.460 210 S N 5.841 121.675 115.700 0.223 0.000 2.789 210 S HA 0.763 5.233 4.470 -0.000 0.000 0.286 210 S C -1.287 173.327 174.600 0.023 0.000 1.153 210 S CA -0.598 57.718 58.200 0.193 0.000 1.084 210 S CB -0.210 63.237 63.200 0.411 0.000 1.036 210 S HN 1.031 nan 8.310 nan 0.000 0.484 211 L N 2.245 123.350 121.223 -0.196 0.000 2.892 211 L HA 0.711 5.051 4.340 -0.000 0.000 0.269 211 L C -1.223 174.950 176.870 -1.162 0.000 1.058 211 L CA -1.184 53.239 54.840 -0.695 0.000 0.923 211 L CB 1.425 43.235 42.059 -0.415 0.000 1.518 211 L HN 0.418 nan 8.230 nan 0.000 0.402 212 N N 1.142 119.091 118.700 -1.251 0.000 2.448 212 N HA 0.138 4.878 4.740 -0.000 0.000 0.250 212 N C 0.251 175.568 175.510 -0.322 0.000 1.136 212 N CA 0.205 52.740 53.050 -0.858 0.000 0.953 212 N CB 0.622 38.687 38.487 -0.704 0.000 1.251 212 N HN 0.756 nan 8.380 nan 0.000 0.502 213 E N 1.304 121.393 120.200 -0.185 0.000 2.478 213 E HA -0.035 4.315 4.350 -0.000 0.000 0.198 213 E C 1.423 177.907 176.600 -0.194 0.000 1.046 213 E CA 0.198 56.576 56.400 -0.036 0.000 0.870 213 E CB 0.236 29.974 29.700 0.063 0.000 0.818 213 E HN 0.686 nan 8.360 nan 0.000 0.527 214 G N 0.438 109.080 108.800 -0.263 0.000 2.443 214 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.219 214 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.219 214 G C 0.717 175.578 174.900 -0.066 0.000 1.131 214 G CA 0.259 45.225 45.100 -0.224 0.000 0.775 214 G HN 0.210 nan 8.290 nan 0.000 0.547 215 Y N 0.984 121.143 120.300 -0.235 0.000 2.676 215 Y HA 0.536 5.086 4.550 -0.000 0.000 0.331 215 Y C 2.139 177.655 175.900 -0.641 0.000 1.128 215 Y CA -1.190 56.751 58.100 -0.265 0.000 1.360 215 Y CB -0.648 37.753 38.460 -0.098 0.000 1.176 215 Y HN 0.215 nan 8.280 nan 0.000 0.518 216 A N 0.799 123.150 122.820 -0.781 0.000 1.933 216 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 216 A C 2.385 179.587 177.584 -0.637 0.000 1.175 216 A CA 1.844 53.073 52.037 -1.345 0.000 0.628 216 A CB -0.350 18.223 19.000 -0.712 0.000 0.814 216 A HN 0.511 nan 8.150 nan 0.000 0.444 217 K N -0.826 119.394 120.400 -0.301 0.000 2.362 217 K HA -0.131 4.189 4.320 -0.000 0.000 0.200 217 K C 0.107 176.657 176.600 -0.084 0.000 1.046 217 K CA 1.646 57.849 56.287 -0.141 0.000 0.952 217 K CB -0.084 32.362 32.500 -0.089 0.000 0.753 217 K HN 0.282 nan 8.250 nan 0.000 0.466 218 D N -0.024 120.324 120.400 -0.087 0.000 2.369 218 D HA 0.066 4.706 4.640 -0.000 0.000 0.211 218 D C -0.360 176.034 176.300 0.157 0.000 1.077 218 D CA -0.114 53.896 54.000 0.016 0.000 0.842 218 D CB 0.076 40.876 40.800 0.001 0.000 0.947 218 D HN 0.031 nan 8.370 nan 0.000 0.509 219 F N 2.175 122.132 119.950 0.012 0.000 2.563 219 F HA 0.000 4.527 4.527 -0.000 0.000 0.363 219 F C 1.444 177.239 175.800 -0.009 0.000 1.123 219 F CA -0.974 57.030 58.000 0.006 0.000 1.307 219 F CB 0.120 39.117 39.000 -0.004 0.000 1.115 219 F HN -0.137 nan 8.300 nan 0.000 0.592 220 D N 5.103 125.602 120.400 0.165 0.000 2.493 220 D HA -0.027 4.613 4.640 -0.000 0.000 0.240 220 D C -1.725 174.545 176.300 -0.051 0.000 1.142 220 D CA -0.944 53.077 54.000 0.035 0.000 0.872 220 D CB 1.476 42.297 40.800 0.034 0.000 1.173 220 D HN 0.172 nan 8.370 nan 0.000 0.467 221 P HA -0.092 nan 4.420 nan 0.000 0.221 221 P C 0.741 177.676 177.300 -0.609 0.000 1.145 221 P CA 0.975 63.905 63.100 -0.284 0.000 0.795 221 P CB 0.173 31.715 31.700 -0.263 0.000 0.775 222 A N -0.752 121.660 122.820 -0.680 0.000 1.968 222 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 222 A C 2.243 179.722 177.584 -0.176 0.000 1.169 222 A CA 1.304 53.021 52.037 -0.534 0.000 0.638 222 A CB -1.465 17.295 19.000 -0.400 0.000 0.812 222 A HN 0.034 nan 8.150 nan 0.000 0.446 223 V N -0.298 119.556 119.914 -0.100 0.000 2.307 223 V HA -0.212 3.907 4.120 -0.000 0.000 0.245 223 V C 2.718 178.741 176.094 -0.119 0.000 1.045 223 V CA 2.427 64.667 62.300 -0.100 0.000 1.024 223 V CB -1.354 30.195 31.823 -0.458 0.000 0.651 223 V HN 0.573 nan 8.190 nan 0.000 0.449 224 T N -0.253 114.281 114.554 -0.034 0.000 2.624 224 T HA -0.328 4.022 4.350 -0.000 0.000 0.268 224 T C 1.879 176.602 174.700 0.037 0.000 1.041 224 T CA 2.253 64.423 62.100 0.117 0.000 1.159 224 T CB -0.292 68.657 68.868 0.135 0.000 0.863 224 T HN 0.650 nan 8.240 nan 0.000 0.434 225 E N -0.516 119.680 120.200 -0.007 0.000 2.077 225 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 225 E C 2.049 178.660 176.600 0.019 0.000 0.989 225 E CA 1.030 57.444 56.400 0.023 0.000 0.800 225 E CB -0.253 29.501 29.700 0.091 0.000 0.746 225 E HN 0.632 nan 8.360 nan 0.000 0.452 226 Y N 0.923 121.180 120.300 -0.071 0.000 2.097 226 Y HA -0.240 4.309 4.550 -0.000 0.000 0.282 226 Y C 1.976 177.785 175.900 -0.151 0.000 1.152 226 Y CA 1.701 59.759 58.100 -0.071 0.000 1.136 226 Y CB -0.181 38.306 38.460 0.045 0.000 0.975 226 Y HN 0.107 nan 8.280 nan 0.000 0.498 227 I N 0.894 121.349 120.570 -0.191 0.000 2.286 227 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 227 I C 2.488 178.408 176.117 -0.329 0.000 1.115 227 I CA 1.517 62.571 61.300 -0.410 0.000 1.392 227 I CB -1.596 36.268 38.000 -0.227 0.000 1.065 227 I HN 0.445 nan 8.210 nan 0.000 0.418 228 Q N 1.142 120.870 119.800 -0.119 0.000 2.135 228 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 228 Q C 2.301 178.305 176.000 0.007 0.000 0.981 228 Q CA 1.546 57.358 55.803 0.015 0.000 0.856 228 Q CB 0.030 28.771 28.738 0.004 0.000 0.902 228 Q HN 0.477 nan 8.270 nan 0.000 0.425 229 R N -0.377 120.021 120.500 -0.169 0.000 2.115 229 R HA -0.036 4.304 4.340 -0.000 0.000 0.226 229 R C 2.240 178.354 176.300 -0.310 0.000 1.100 229 R CA 0.722 56.702 56.100 -0.200 0.000 0.980 229 R CB 0.110 30.255 30.300 -0.258 0.000 0.875 229 R HN 0.066 nan 8.270 nan 0.000 0.445 230 K N 0.939 121.018 120.400 -0.535 0.000 2.097 230 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 230 K C 1.804 178.251 176.600 -0.255 0.000 1.050 230 K CA 1.357 57.282 56.287 -0.603 0.000 0.938 230 K CB 0.002 31.956 32.500 -0.910 0.000 0.718 230 K HN 0.138 nan 8.250 nan 0.000 0.442 231 K N -0.593 119.670 120.400 -0.229 0.000 2.137 231 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 231 K C 0.225 176.524 176.600 -0.502 0.000 1.052 231 K CA 0.672 56.799 56.287 -0.267 0.000 0.961 231 K CB 0.173 32.556 32.500 -0.194 0.000 0.741 231 K HN -0.034 nan 8.250 nan 0.000 0.452 232 F N 1.369 121.275 119.950 -0.074 0.000 2.531 232 F HA 0.302 4.829 4.527 -0.000 0.000 0.333 232 F C -2.491 173.274 175.800 -0.057 0.000 1.292 232 F CA -2.860 55.112 58.000 -0.047 0.000 1.184 232 F CB 0.711 39.686 39.000 -0.041 0.000 1.426 232 F HN -0.254 nan 8.300 nan 0.000 0.559 233 P HA 0.047 nan 4.420 nan 0.000 0.268 233 P C -1.607 175.720 177.300 0.046 0.000 1.204 233 P CA -0.962 62.151 63.100 0.022 0.000 0.768 233 P CB 0.489 32.203 31.700 0.022 0.000 0.842 234 P HA -0.116 nan 4.420 nan 0.000 0.223 234 P C 0.114 177.430 177.300 0.027 0.000 1.151 234 P CA 1.369 64.485 63.100 0.027 0.000 0.787 234 P CB 0.199 31.906 31.700 0.012 0.000 0.788 235 D N -0.919 119.498 120.400 0.027 0.000 2.570 235 D HA 0.051 4.691 4.640 -0.000 0.000 0.266 235 D C 0.857 177.175 176.300 0.029 0.000 1.182 235 D CA -0.611 53.405 54.000 0.027 0.000 1.088 235 D CB -0.586 40.230 40.800 0.026 0.000 1.186 235 D HN -0.272 nan 8.370 nan 0.000 0.618 236 N N -0.781 117.935 118.700 0.027 0.000 2.461 236 N HA 0.009 4.749 4.740 -0.000 0.000 0.188 236 N C -0.007 175.520 175.510 0.028 0.000 1.134 236 N CA 0.111 53.175 53.050 0.025 0.000 0.878 236 N CB -0.052 38.447 38.487 0.020 0.000 0.972 236 N HN 0.456 nan 8.380 nan 0.000 0.456 237 S N 0.210 115.932 115.700 0.037 0.000 2.576 237 S HA 0.485 4.955 4.470 -0.000 0.000 0.276 237 S C 0.480 175.108 174.600 0.046 0.000 1.339 237 S CA -0.965 57.263 58.200 0.047 0.000 1.039 237 S CB 1.701 64.945 63.200 0.073 0.000 0.902 237 S HN 0.227 nan 8.310 nan 0.000 0.516 238 A N 3.293 126.137 122.820 0.040 0.000 2.511 238 A HA 0.477 4.797 4.320 -0.000 0.000 0.242 238 A C -2.002 175.626 177.584 0.074 0.000 1.069 238 A CA -1.094 50.962 52.037 0.031 0.000 0.763 238 A CB -1.054 17.950 19.000 0.007 0.000 1.001 238 A HN 0.728 nan 8.150 nan 0.000 0.498 239 P HA 0.095 nan 4.420 nan 0.000 0.269 239 P C -0.630 176.793 177.300 0.205 0.000 1.217 239 P CA 0.185 63.333 63.100 0.079 0.000 0.783 239 P CB 0.139 31.811 31.700 -0.047 0.000 0.898 240 Y N 0.249 120.570 120.300 0.036 0.000 2.336 240 Y HA 0.371 4.921 4.550 -0.000 0.000 0.331 240 Y C 1.662 177.616 175.900 0.090 0.000 1.211 240 Y CA 0.073 58.236 58.100 0.104 0.000 1.346 240 Y CB -0.179 38.426 38.460 0.242 0.000 1.271 240 Y HN 0.384 nan 8.280 nan 0.000 0.538 241 G N 0.732 109.585 108.800 0.088 0.000 2.539 241 G HA2 0.512 4.472 3.960 -0.000 0.000 0.258 241 G HA3 0.512 4.472 3.960 -0.000 0.000 0.258 241 G C -1.055 173.731 174.900 -0.190 0.000 1.202 241 G CA -0.283 44.795 45.100 -0.036 0.000 0.851 241 G HN 0.807 nan 8.290 nan 0.000 0.556 242 A N 1.678 124.307 122.820 -0.317 0.000 2.330 242 A HA 0.880 5.200 4.320 -0.000 0.000 0.327 242 A C -0.075 177.349 177.584 -0.267 0.000 1.155 242 A CA -0.770 50.915 52.037 -0.586 0.000 0.803 242 A CB 1.251 19.865 19.000 -0.644 0.000 1.208 242 A HN 0.562 nan 8.150 nan 0.000 0.477 243 R N 0.846 121.232 120.500 -0.190 0.000 2.564 243 R HA 0.406 4.746 4.340 -0.000 0.000 0.284 243 R C -2.315 174.058 176.300 0.121 0.000 1.031 243 R CA -0.456 55.624 56.100 -0.033 0.000 0.904 243 R CB 1.695 31.979 30.300 -0.026 0.000 1.199 243 R HN 0.767 nan 8.270 nan 0.000 0.443 244 Y N 1.939 122.224 120.300 -0.026 0.000 2.317 244 Y HA 0.173 4.723 4.550 -0.000 0.000 0.329 244 Y C 0.351 176.270 175.900 0.032 0.000 1.101 244 Y CA -0.507 57.611 58.100 0.030 0.000 1.228 244 Y CB 1.160 39.623 38.460 0.005 0.000 1.123 244 Y HN 0.334 nan 8.280 nan 0.000 0.457 245 V N 3.676 123.428 119.914 -0.269 0.000 2.591 245 V HA 0.058 4.178 4.120 -0.000 0.000 0.249 245 V C 1.735 177.604 176.094 -0.375 0.000 1.053 245 V CA 1.863 64.025 62.300 -0.230 0.000 1.068 245 V CB -0.701 31.036 31.823 -0.142 0.000 0.689 245 V HN 1.246 nan 8.190 nan 0.000 0.462 246 G N 0.179 108.484 108.800 -0.825 0.000 2.157 246 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 246 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 246 G C 0.360 175.125 174.900 -0.225 0.000 0.979 246 G CA 0.378 45.088 45.100 -0.651 0.000 0.650 246 G HN 0.647 nan 8.290 nan 0.000 0.529 247 S N -0.088 115.490 115.700 -0.202 0.000 2.707 247 S HA 0.598 5.068 4.470 -0.000 0.000 0.312 247 S C 1.295 175.819 174.600 -0.127 0.000 1.116 247 S CA 0.383 58.528 58.200 -0.091 0.000 1.078 247 S CB 0.824 63.984 63.200 -0.067 0.000 0.997 247 S HN 0.441 nan 8.310 nan 0.000 0.477 248 M N 5.128 124.672 119.600 -0.092 0.000 2.106 248 M HA -0.094 4.386 4.480 -0.000 0.000 0.259 248 M C 1.135 177.210 176.300 -0.375 0.000 1.068 248 M CA 2.237 57.396 55.300 -0.235 0.000 1.100 248 M CB -0.312 32.219 32.600 -0.114 0.000 1.351 248 M HN 0.626 nan 8.290 nan 0.000 0.404 249 V N 0.908 120.645 119.914 -0.294 0.000 2.407 249 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 249 V C 2.709 178.579 176.094 -0.373 0.000 1.055 249 V CA 1.907 63.944 62.300 -0.438 0.000 1.049 249 V CB -1.620 30.006 31.823 -0.327 0.000 0.662 249 V HN 0.665 nan 8.190 nan 0.000 0.455 250 A N -0.369 122.322 122.820 -0.215 0.000 1.897 250 A HA -0.194 4.125 4.320 -0.000 0.000 0.215 250 A C 2.057 179.574 177.584 -0.111 0.000 1.181 250 A CA 1.722 53.692 52.037 -0.112 0.000 0.620 250 A CB -0.501 18.457 19.000 -0.070 0.000 0.821 250 A HN 0.516 nan 8.150 nan 0.000 0.443 251 D N -0.212 120.065 120.400 -0.206 0.000 2.117 251 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 251 D C 2.110 178.249 176.300 -0.268 0.000 0.982 251 D CA 1.471 55.355 54.000 -0.194 0.000 0.828 251 D CB -0.248 40.429 40.800 -0.204 0.000 0.967 251 D HN 0.210 nan 8.370 nan 0.000 0.464 252 V N 0.555 120.189 119.914 -0.467 0.000 2.358 252 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 252 V C 2.310 178.303 176.094 -0.168 0.000 1.047 252 V CA 1.578 63.658 62.300 -0.366 0.000 1.035 252 V CB -0.554 30.996 31.823 -0.456 0.000 0.658 252 V HN 0.218 nan 8.190 nan 0.000 0.452 253 H N 0.534 119.449 119.070 -0.259 0.000 2.353 253 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 253 H C 2.473 177.800 175.328 -0.002 0.000 1.090 253 H CA 2.138 58.147 56.048 -0.066 0.000 1.327 253 H CB -0.084 29.661 29.762 -0.028 0.000 1.383 253 H HN 0.211 nan 8.280 nan 0.000 0.508 254 R N -0.444 120.064 120.500 0.014 0.000 2.091 254 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 254 R C 1.773 178.107 176.300 0.057 0.000 1.136 254 R CA 1.938 58.082 56.100 0.073 0.000 0.959 254 R CB -0.337 30.043 30.300 0.132 0.000 0.856 254 R HN 0.381 nan 8.270 nan 0.000 0.437 255 T N 1.798 116.366 114.554 0.023 0.000 2.746 255 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 255 T C 1.672 176.368 174.700 -0.007 0.000 1.039 255 T CA 1.233 63.360 62.100 0.045 0.000 1.142 255 T CB -0.222 68.685 68.868 0.064 0.000 0.866 255 T HN 0.165 nan 8.240 nan 0.000 0.444 256 L N 1.197 122.372 121.223 -0.079 0.000 2.017 256 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 256 L C 2.391 179.154 176.870 -0.178 0.000 1.073 256 L CA 1.604 56.374 54.840 -0.116 0.000 0.745 256 L CB -0.652 41.330 42.059 -0.127 0.000 0.894 256 L HN 0.077 nan 8.230 nan 0.000 0.432 257 V N -1.577 118.162 119.914 -0.291 0.000 2.407 257 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 257 V C 1.919 177.783 176.094 -0.382 0.000 1.041 257 V CA 1.571 63.638 62.300 -0.389 0.000 1.040 257 V CB -0.604 30.897 31.823 -0.537 0.000 0.671 257 V HN 0.437 nan 8.190 nan 0.000 0.455 258 Y N 0.064 120.314 120.300 -0.084 0.000 2.481 258 Y HA 0.519 5.069 4.550 -0.000 0.000 0.258 258 Y C 1.458 177.331 175.900 -0.044 0.000 1.103 258 Y CA 0.297 58.364 58.100 -0.056 0.000 1.287 258 Y CB 0.163 38.595 38.460 -0.048 0.000 1.108 258 Y HN 0.334 nan 8.280 nan 0.000 0.529 259 G N -0.277 108.580 108.800 0.095 0.000 2.796 259 G HA2 0.298 4.257 3.960 -0.000 0.000 0.571 259 G HA3 0.298 4.257 3.960 -0.000 0.000 0.571 259 G C 0.232 175.195 174.900 0.104 0.000 1.370 259 G CA -0.380 44.765 45.100 0.075 0.000 0.856 259 G HN 1.159 nan 8.290 nan 0.000 0.538 260 G N -1.313 107.560 108.800 0.122 0.000 2.378 260 G HA2 0.421 4.381 3.960 -0.000 0.000 0.198 260 G HA3 0.421 4.381 3.960 -0.000 0.000 0.198 260 G C -0.502 174.530 174.900 0.221 0.000 1.223 260 G CA 0.254 45.471 45.100 0.195 0.000 1.088 260 G HN 2.335 nan 8.290 nan 0.000 0.530 261 I N -0.441 120.291 120.570 0.269 0.000 2.607 261 I HA 0.731 4.901 4.170 -0.000 0.000 0.290 261 I C -1.366 174.906 176.117 0.259 0.000 1.129 261 I CA -1.116 60.324 61.300 0.233 0.000 1.042 261 I CB 1.573 39.715 38.000 0.236 0.000 1.242 261 I HN 0.781 nan 8.210 nan 0.000 0.421 262 F N 8.252 128.233 119.950 0.051 0.000 2.469 262 F HA 0.791 5.318 4.527 -0.000 0.000 0.332 262 F C -1.776 174.007 175.800 -0.030 0.000 1.103 262 F CA -0.655 57.375 58.000 0.050 0.000 0.979 262 F CB 1.384 40.421 39.000 0.060 0.000 1.137 262 F HN 0.215 nan 8.300 nan 0.000 0.463 263 L N 7.177 127.898 121.223 -0.836 0.000 2.439 263 L HA 0.332 4.672 4.340 -0.000 0.000 0.270 263 L C -1.671 174.731 176.870 -0.780 0.000 0.972 263 L CA -0.604 53.819 54.840 -0.696 0.000 0.836 263 L CB 1.653 43.383 42.059 -0.547 0.000 1.255 263 L HN 0.538 nan 8.230 nan 0.000 0.404 264 Y N 5.025 124.992 120.300 -0.554 0.000 2.787 264 Y HA 0.534 5.084 4.550 -0.000 0.000 0.352 264 Y C -2.523 173.277 175.900 -0.168 0.000 1.027 264 Y CA -2.532 55.402 58.100 -0.276 0.000 1.219 264 Y CB 1.055 39.463 38.460 -0.086 0.000 1.110 264 Y HN 0.370 nan 8.280 nan 0.000 0.614 265 P HA 0.405 nan 4.420 nan 0.000 0.280 265 P C -0.668 176.692 177.300 0.100 0.000 1.272 265 P CA -0.509 62.583 63.100 -0.014 0.000 0.819 265 P CB 1.327 32.955 31.700 -0.121 0.000 1.122 266 A N 1.906 124.784 122.820 0.096 0.000 2.425 266 A HA 0.435 4.755 4.320 -0.000 0.000 0.242 266 A C 0.429 178.088 177.584 0.126 0.000 1.077 266 A CA 0.151 52.258 52.037 0.117 0.000 0.781 266 A CB -0.825 18.245 19.000 0.117 0.000 1.020 266 A HN 0.810 nan 8.150 nan 0.000 0.494 267 N N 0.042 118.815 118.700 0.121 0.000 3.387 267 N HA 0.318 5.058 4.740 -0.000 0.000 0.322 267 N C 0.285 175.846 175.510 0.085 0.000 1.588 267 N CA -0.671 52.447 53.050 0.113 0.000 0.778 267 N CB 0.573 39.147 38.487 0.145 0.000 1.883 267 N HN 0.378 nan 8.380 nan 0.000 0.628 268 K N -0.085 120.356 120.400 0.068 0.000 2.057 268 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 268 K C 1.045 177.669 176.600 0.041 0.000 1.050 268 K CA 1.202 57.517 56.287 0.047 0.000 0.935 268 K CB -0.153 32.367 32.500 0.034 0.000 0.715 268 K HN 0.456 nan 8.250 nan 0.000 0.439 269 K N -0.019 120.405 120.400 0.040 0.000 2.211 269 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 269 K C 0.511 177.135 176.600 0.040 0.000 1.050 269 K CA 0.772 57.076 56.287 0.029 0.000 0.945 269 K CB 0.206 32.714 32.500 0.013 0.000 0.732 269 K HN -0.106 nan 8.250 nan 0.000 0.451 270 S N 1.460 117.196 115.700 0.061 0.000 2.112 270 S HA 0.179 4.649 4.470 -0.000 0.000 0.151 270 S C -2.184 172.459 174.600 0.071 0.000 1.723 270 S CA -0.969 57.272 58.200 0.068 0.000 1.263 270 S CB 1.465 64.725 63.200 0.101 0.000 1.194 270 S HN 0.035 nan 8.310 nan 0.000 0.419 271 P HA -0.002 nan 4.420 nan 0.000 0.226 271 P C 0.164 177.498 177.300 0.056 0.000 1.153 271 P CA 0.917 64.053 63.100 0.059 0.000 0.777 271 P CB -0.084 31.644 31.700 0.047 0.000 0.794 272 N N -0.689 118.036 118.700 0.043 0.000 2.238 272 N HA 0.299 5.039 4.740 -0.000 0.000 0.222 272 N C 0.844 176.368 175.510 0.022 0.000 1.133 272 N CA 0.291 53.357 53.050 0.027 0.000 0.854 272 N CB 0.525 39.020 38.487 0.012 0.000 1.041 272 N HN 0.058 nan 8.380 nan 0.000 0.510 273 G N 1.334 110.164 108.800 0.051 0.000 2.645 273 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 273 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 273 G C 0.326 175.229 174.900 0.006 0.000 1.322 273 G CA -0.123 45.016 45.100 0.065 0.000 0.898 273 G HN 0.152 nan 8.290 nan 0.000 0.573 274 K N -1.007 119.317 120.400 -0.126 0.000 2.462 274 K HA 0.291 4.611 4.320 -0.000 0.000 0.201 274 K C 1.402 177.833 176.600 -0.282 0.000 1.268 274 K CA 0.008 56.167 56.287 -0.212 0.000 0.933 274 K CB 0.325 32.677 32.500 -0.247 0.000 1.162 274 K HN 0.453 nan 8.250 nan 0.000 0.527 275 L N 2.776 123.766 121.223 -0.388 0.000 2.436 275 L HA 0.171 4.511 4.340 -0.000 0.000 0.265 275 L C 0.435 177.195 176.870 -0.183 0.000 1.168 275 L CA -0.515 54.169 54.840 -0.260 0.000 0.815 275 L CB 0.315 42.249 42.059 -0.208 0.000 1.109 275 L HN -0.124 nan 8.230 nan 0.000 0.462 276 R N 1.961 122.332 120.500 -0.214 0.000 2.221 276 R HA 0.127 4.466 4.340 -0.000 0.000 0.327 276 R C 0.736 176.807 176.300 -0.383 0.000 1.033 276 R CA -0.593 55.294 56.100 -0.355 0.000 0.887 276 R CB 1.039 30.938 30.300 -0.667 0.000 1.057 276 R HN 0.509 nan 8.270 nan 0.000 0.455 277 L N 3.652 124.710 121.223 -0.275 0.000 1.990 277 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 277 L C 1.572 178.328 176.870 -0.190 0.000 1.072 277 L CA 1.963 56.696 54.840 -0.179 0.000 0.755 277 L CB -0.403 41.588 42.059 -0.113 0.000 0.889 277 L HN 0.576 nan 8.230 nan 0.000 0.432 278 L N -1.423 119.628 121.223 -0.286 0.000 2.109 278 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 278 L C 1.578 178.458 176.870 0.016 0.000 1.086 278 L CA 1.685 56.466 54.840 -0.097 0.000 0.760 278 L CB -0.613 41.438 42.059 -0.012 0.000 0.910 278 L HN 0.599 nan 8.230 nan 0.000 0.437 279 Y N -4.570 115.750 120.300 0.033 0.000 2.641 279 Y HA 0.484 5.034 4.550 -0.000 0.000 0.248 279 Y C 1.249 177.177 175.900 0.047 0.000 1.170 279 Y CA -0.541 57.589 58.100 0.050 0.000 1.201 279 Y CB -0.410 38.067 38.460 0.028 0.000 1.232 279 Y HN 0.061 nan 8.280 nan 0.000 0.537 280 E N -0.428 119.746 120.200 -0.044 0.000 3.441 280 E HA 0.071 4.420 4.350 -0.000 0.000 0.195 280 E C 1.342 177.931 176.600 -0.017 0.000 1.172 280 E CA 0.704 57.100 56.400 -0.007 0.000 1.457 280 E CB -0.261 29.419 29.700 -0.034 0.000 1.388 280 E HN 0.290 nan 8.360 nan 0.000 0.551 281 C N 1.598 120.869 119.300 -0.048 0.000 2.436 281 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 281 C C 2.447 177.448 174.990 0.018 0.000 1.241 281 C CA 1.049 60.062 59.018 -0.008 0.000 1.721 281 C CB -1.275 26.452 27.740 -0.023 0.000 2.043 281 C HN 0.460 nan 8.230 nan 0.000 0.472 282 N N 1.109 119.821 118.700 0.019 0.000 2.043 282 N HA -0.126 4.614 4.740 -0.000 0.000 0.193 282 N C -1.044 174.508 175.510 0.070 0.000 1.037 282 N CA 1.506 54.593 53.050 0.062 0.000 0.851 282 N CB -0.756 37.789 38.487 0.096 0.000 1.027 282 N HN 0.417 nan 8.380 nan 0.000 0.422 283 P HA -0.109 nan 4.420 nan 0.000 0.217 283 P C 1.085 178.424 177.300 0.065 0.000 1.150 283 P CA 1.139 64.241 63.100 0.004 0.000 0.832 283 P CB 0.112 31.784 31.700 -0.046 0.000 0.787 284 M N -0.897 118.737 119.600 0.056 0.000 2.175 284 M HA -0.007 4.472 4.480 -0.000 0.000 0.264 284 M C 2.124 178.467 176.300 0.070 0.000 1.063 284 M CA 1.478 56.813 55.300 0.059 0.000 1.119 284 M CB -2.069 30.529 32.600 -0.003 0.000 1.377 284 M HN -0.114 nan 8.290 nan 0.000 0.415 285 A N -0.948 121.916 122.820 0.074 0.000 1.902 285 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 285 A C 2.216 179.853 177.584 0.088 0.000 1.181 285 A CA 1.501 53.581 52.037 0.071 0.000 0.623 285 A CB -1.137 17.905 19.000 0.070 0.000 0.818 285 A HN 0.502 nan 8.150 nan 0.000 0.443 286 Y N 0.364 120.658 120.300 -0.010 0.000 2.163 286 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 286 Y C 2.421 178.308 175.900 -0.023 0.000 1.136 286 Y CA 1.967 60.053 58.100 -0.023 0.000 1.147 286 Y CB -0.258 38.171 38.460 -0.052 0.000 0.987 286 Y HN 0.072 nan 8.280 nan 0.000 0.509 287 V N 0.329 120.304 119.914 0.101 0.000 2.282 287 V HA -0.413 3.707 4.120 -0.000 0.000 0.249 287 V C 2.449 178.518 176.094 -0.042 0.000 1.057 287 V CA 2.142 64.454 62.300 0.020 0.000 1.032 287 V CB -0.693 31.190 31.823 0.099 0.000 0.645 287 V HN 0.461 nan 8.190 nan 0.000 0.447 288 M N -0.549 119.046 119.600 -0.008 0.000 2.073 288 M HA -0.214 4.266 4.480 -0.000 0.000 0.258 288 M C 2.234 178.499 176.300 -0.057 0.000 1.070 288 M CA 1.881 57.171 55.300 -0.017 0.000 1.103 288 M CB -1.223 31.383 32.600 0.009 0.000 1.321 288 M HN 0.457 nan 8.290 nan 0.000 0.405 289 E N -0.374 119.773 120.200 -0.089 0.000 2.106 289 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 289 E C 1.992 178.498 176.600 -0.157 0.000 0.984 289 E CA 0.729 57.063 56.400 -0.110 0.000 0.806 289 E CB -0.007 29.627 29.700 -0.111 0.000 0.750 289 E HN 0.324 nan 8.360 nan 0.000 0.458 290 K N 0.312 120.560 120.400 -0.254 0.000 2.209 290 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 290 K C 1.592 178.116 176.600 -0.126 0.000 1.048 290 K CA 0.837 56.982 56.287 -0.237 0.000 0.940 290 K CB -0.081 32.213 32.500 -0.343 0.000 0.729 290 K HN 0.041 nan 8.250 nan 0.000 0.451 291 A N 0.051 122.812 122.820 -0.099 0.000 2.337 291 A HA 0.344 4.664 4.320 -0.000 0.000 0.227 291 A C 1.169 178.723 177.584 -0.050 0.000 1.259 291 A CA 0.666 52.664 52.037 -0.066 0.000 0.870 291 A CB -0.324 18.643 19.000 -0.055 0.000 0.927 291 A HN 0.327 nan 8.150 nan 0.000 0.497 292 G N -1.490 107.278 108.800 -0.053 0.000 2.153 292 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.252 292 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.252 292 G C 0.740 175.629 174.900 -0.019 0.000 0.994 292 G CA 0.610 45.689 45.100 -0.034 0.000 0.698 292 G HN 1.312 nan 8.290 nan 0.000 0.521 293 G N -1.371 107.417 108.800 -0.021 0.000 2.531 293 G HA2 0.782 4.742 3.960 -0.000 0.000 0.281 293 G HA3 0.782 4.742 3.960 -0.000 0.000 0.281 293 G C -0.087 174.812 174.900 -0.002 0.000 1.382 293 G CA -0.664 44.434 45.100 -0.002 0.000 1.045 293 G HN 0.428 nan 8.290 nan 0.000 0.533 294 M N -0.903 118.703 119.600 0.010 0.000 2.593 294 M HA 0.618 5.098 4.480 -0.000 0.000 0.290 294 M C -1.003 175.303 176.300 0.011 0.000 1.244 294 M CA -0.822 54.483 55.300 0.009 0.000 0.857 294 M CB 2.884 35.493 32.600 0.015 0.000 1.738 294 M HN 0.659 nan 8.290 nan 0.000 0.461 295 A N 1.276 124.100 122.820 0.006 0.000 2.466 295 A HA 0.685 5.004 4.320 -0.000 0.000 0.284 295 A C -1.005 176.575 177.584 -0.007 0.000 1.049 295 A CA -0.532 51.508 52.037 0.005 0.000 0.760 295 A CB 1.644 20.657 19.000 0.023 0.000 1.274 295 A HN 0.718 nan 8.150 nan 0.000 0.412 296 T N 0.167 114.701 114.554 -0.033 0.000 2.916 296 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 296 T C 1.196 175.850 174.700 -0.077 0.000 1.055 296 T CA 0.490 62.561 62.100 -0.048 0.000 1.009 296 T CB 1.483 70.323 68.868 -0.047 0.000 1.118 296 T HN 1.264 nan 8.240 nan 0.000 0.497 297 T N -0.297 114.209 114.554 -0.081 0.000 3.107 297 T HA 0.408 4.758 4.350 -0.000 0.000 0.249 297 T C 1.571 176.166 174.700 -0.176 0.000 1.096 297 T CA 1.034 63.078 62.100 -0.093 0.000 1.012 297 T CB -0.167 68.668 68.868 -0.055 0.000 0.977 297 T HN 1.408 nan 8.240 nan 0.000 0.527 298 G N 1.617 110.262 108.800 -0.259 0.000 2.349 298 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.213 298 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.213 298 G C 0.968 175.493 174.900 -0.624 0.000 1.044 298 G CA 0.293 44.982 45.100 -0.685 0.000 0.633 298 G HN 0.523 nan 8.290 nan 0.000 0.506 299 K N 0.824 121.072 120.400 -0.252 0.000 2.313 299 K HA 0.312 4.632 4.320 -0.000 0.000 0.197 299 K C 0.835 177.415 176.600 -0.033 0.000 1.061 299 K CA 1.082 57.333 56.287 -0.061 0.000 0.980 299 K CB 0.459 32.969 32.500 0.017 0.000 0.888 299 K HN 0.720 nan 8.250 nan 0.000 0.502 300 E N -0.407 119.766 120.200 -0.045 0.000 2.437 300 E HA 0.479 4.829 4.350 -0.000 0.000 0.280 300 E C -1.486 175.102 176.600 -0.020 0.000 1.044 300 E CA -1.114 55.275 56.400 -0.019 0.000 0.826 300 E CB 1.033 30.732 29.700 -0.002 0.000 1.358 300 E HN -0.049 nan 8.360 nan 0.000 0.459 301 A N 1.192 124.009 122.820 -0.004 0.000 2.565 301 A HA 0.144 4.464 4.320 -0.000 0.000 0.237 301 A C 1.223 178.812 177.584 0.008 0.000 1.053 301 A CA 0.013 52.052 52.037 0.004 0.000 0.755 301 A CB 0.243 19.252 19.000 0.015 0.000 0.980 301 A HN 0.511 nan 8.150 nan 0.000 0.506 302 V N 3.388 123.307 119.914 0.009 0.000 2.324 302 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 302 V C 2.330 178.446 176.094 0.036 0.000 1.060 302 V CA 2.289 64.599 62.300 0.016 0.000 1.042 302 V CB -0.841 30.994 31.823 0.020 0.000 0.650 302 V HN 0.825 nan 8.190 nan 0.000 0.450 303 L N -0.230 121.025 121.223 0.054 0.000 2.450 303 L HA -0.134 4.206 4.340 -0.000 0.000 0.224 303 L C 1.804 178.717 176.870 0.071 0.000 1.149 303 L CA 1.008 55.897 54.840 0.082 0.000 0.816 303 L CB -0.488 41.631 42.059 0.100 0.000 0.932 303 L HN 0.405 nan 8.230 nan 0.000 0.449 304 D N -0.887 119.541 120.400 0.046 0.000 2.366 304 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 304 D C 0.747 177.063 176.300 0.027 0.000 1.022 304 D CA 0.241 54.263 54.000 0.038 0.000 0.868 304 D CB 0.558 41.375 40.800 0.028 0.000 0.953 304 D HN -0.010 nan 8.370 nan 0.000 0.514 305 V N 3.282 123.208 119.914 0.021 0.000 2.557 305 V HA -0.079 4.041 4.120 -0.000 0.000 0.301 305 V C 0.792 176.889 176.094 0.005 0.000 1.026 305 V CA 0.214 62.520 62.300 0.009 0.000 1.137 305 V CB 0.638 32.462 31.823 0.001 0.000 0.917 305 V HN 0.047 nan 8.190 nan 0.000 0.484 306 I N 7.927 128.496 120.570 -0.002 0.000 2.312 306 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 306 I C -1.886 174.216 176.117 -0.024 0.000 1.031 306 I CA -1.756 59.536 61.300 -0.014 0.000 1.293 306 I CB 1.144 39.138 38.000 -0.011 0.000 1.403 306 I HN 0.448 nan 8.210 nan 0.000 0.484 307 P HA 0.226 nan 4.420 nan 0.000 0.278 307 P C 0.469 177.742 177.300 -0.045 0.000 1.238 307 P CA -0.137 62.934 63.100 -0.047 0.000 0.794 307 P CB 1.078 32.737 31.700 -0.068 0.000 0.955 308 T N -2.984 111.548 114.554 -0.036 0.000 2.975 308 T HA 0.188 4.538 4.350 -0.000 0.000 0.257 308 T C 0.007 174.690 174.700 -0.030 0.000 1.003 308 T CA 0.036 62.119 62.100 -0.029 0.000 0.932 308 T CB -0.034 68.824 68.868 -0.017 0.000 1.087 308 T HN 0.387 nan 8.240 nan 0.000 0.512 309 D N 0.837 121.215 120.400 -0.037 0.000 2.780 309 D HA 0.372 5.012 4.640 -0.000 0.000 0.242 309 D C 1.118 177.372 176.300 -0.077 0.000 1.135 309 D CA -1.043 52.933 54.000 -0.039 0.000 0.859 309 D CB 1.600 42.394 40.800 -0.010 0.000 1.530 309 D HN 0.221 nan 8.370 nan 0.000 0.493 310 I N 0.559 121.051 120.570 -0.130 0.000 2.756 310 I HA -0.013 4.157 4.170 -0.000 0.000 0.262 310 I C 0.469 176.391 176.117 -0.326 0.000 1.225 310 I CA 0.959 62.117 61.300 -0.237 0.000 1.472 310 I CB -0.088 37.733 38.000 -0.299 0.000 1.094 310 I HN 0.295 nan 8.210 nan 0.000 0.454 311 H N 2.147 121.226 119.070 0.015 0.000 2.512 311 H HA 0.246 4.802 4.556 -0.000 0.000 0.276 311 H C 0.180 175.479 175.328 -0.048 0.000 1.126 311 H CA -0.332 55.731 56.048 0.025 0.000 1.060 311 H CB 0.019 29.811 29.762 0.050 0.000 1.646 311 H HN 0.613 nan 8.280 nan 0.000 0.571 312 Q N 1.161 120.958 119.800 -0.004 0.000 2.392 312 Q HA 0.224 4.564 4.340 -0.000 0.000 0.262 312 Q C -0.404 175.558 176.000 -0.063 0.000 1.003 312 Q CA -0.245 55.544 55.803 -0.023 0.000 0.888 312 Q CB 1.326 30.045 28.738 -0.031 0.000 1.260 312 Q HN 0.178 nan 8.270 nan 0.000 0.435 313 R N 0.737 121.208 120.500 -0.047 0.000 2.500 313 R HA 0.717 5.056 4.340 -0.000 0.000 0.277 313 R C -0.924 175.342 176.300 -0.057 0.000 1.026 313 R CA -0.269 55.791 56.100 -0.068 0.000 1.058 313 R CB 1.572 31.842 30.300 -0.049 0.000 1.078 313 R HN 0.770 nan 8.270 nan 0.000 0.509 314 A N 2.844 125.624 122.820 -0.066 0.000 2.449 314 A HA 0.609 4.928 4.320 -0.000 0.000 0.302 314 A C -2.641 174.924 177.584 -0.032 0.000 1.048 314 A CA -1.947 50.066 52.037 -0.041 0.000 0.708 314 A CB 1.622 20.597 19.000 -0.042 0.000 1.274 314 A HN 0.399 nan 8.150 nan 0.000 0.410 315 P HA 0.413 nan 4.420 nan 0.000 0.274 315 P C -0.801 176.489 177.300 -0.016 0.000 1.231 315 P CA -0.231 62.870 63.100 0.003 0.000 0.790 315 P CB 1.161 32.864 31.700 0.005 0.000 0.951 316 V N 3.596 123.502 119.914 -0.013 0.000 2.777 316 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 316 V C -1.601 174.432 176.094 -0.101 0.000 1.112 316 V CA -0.573 61.716 62.300 -0.018 0.000 0.917 316 V CB 1.592 33.455 31.823 0.067 0.000 1.018 316 V HN 0.229 nan 8.190 nan 0.000 0.426 317 I N 7.899 128.370 120.570 -0.165 0.000 2.497 317 I HA 0.661 4.831 4.170 -0.000 0.000 0.284 317 I C -0.670 175.370 176.117 -0.127 0.000 1.060 317 I CA -0.210 60.909 61.300 -0.302 0.000 1.071 317 I CB 1.668 39.253 38.000 -0.692 0.000 1.216 317 I HN 0.629 nan 8.210 nan 0.000 0.442 318 L N 4.052 125.271 121.223 -0.006 0.000 2.359 318 L HA 1.184 5.524 4.340 -0.000 0.000 0.256 318 L C 0.155 177.075 176.870 0.082 0.000 1.026 318 L CA -0.301 54.570 54.840 0.051 0.000 0.828 318 L CB 1.695 43.811 42.059 0.095 0.000 1.406 318 L HN 0.732 nan 8.230 nan 0.000 0.413 319 G N -0.453 108.387 108.800 0.066 0.000 2.240 319 G HA2 0.081 4.041 3.960 -0.000 0.000 0.199 319 G HA3 0.081 4.041 3.960 -0.000 0.000 0.199 319 G C -1.043 173.896 174.900 0.064 0.000 1.342 319 G CA -0.354 44.792 45.100 0.078 0.000 1.145 319 G HN 0.832 nan 8.290 nan 0.000 0.477 320 S N 3.369 119.119 115.700 0.084 0.000 2.537 320 S HA 0.352 4.822 4.470 -0.000 0.000 0.286 320 S C -0.758 173.888 174.600 0.077 0.000 1.299 320 S CA 0.094 58.340 58.200 0.077 0.000 1.067 320 S CB 1.658 64.919 63.200 0.101 0.000 0.864 320 S HN 0.521 nan 8.310 nan 0.000 0.494 321 P HA -0.133 nan 4.420 nan 0.000 0.216 321 P C 0.575 177.917 177.300 0.070 0.000 1.150 321 P CA 1.136 64.267 63.100 0.051 0.000 0.837 321 P CB 0.125 31.846 31.700 0.035 0.000 0.786 322 D N -0.201 120.249 120.400 0.084 0.000 2.144 322 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 322 D C 1.747 178.132 176.300 0.143 0.000 0.984 322 D CA 1.048 55.110 54.000 0.104 0.000 0.834 322 D CB -0.629 40.236 40.800 0.108 0.000 0.955 322 D HN 0.176 nan 8.370 nan 0.000 0.465 323 D N -0.139 120.364 120.400 0.172 0.000 2.103 323 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 323 D C 2.301 178.699 176.300 0.163 0.000 0.978 323 D CA 0.496 54.638 54.000 0.236 0.000 0.829 323 D CB -0.122 40.855 40.800 0.294 0.000 0.981 323 D HN 0.070 nan 8.370 nan 0.000 0.464 324 V N 1.611 121.584 119.914 0.099 0.000 2.343 324 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 324 V C 2.703 178.848 176.094 0.085 0.000 1.051 324 V CA 1.117 63.449 62.300 0.053 0.000 1.036 324 V CB -0.495 31.345 31.823 0.028 0.000 0.654 324 V HN 0.180 nan 8.190 nan 0.000 0.451 325 L N -0.149 121.122 121.223 0.080 0.000 2.083 325 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 325 L C 2.603 179.520 176.870 0.077 0.000 1.083 325 L CA 1.993 56.875 54.840 0.069 0.000 0.752 325 L CB -0.559 41.536 42.059 0.060 0.000 0.899 325 L HN 0.454 nan 8.230 nan 0.000 0.433 326 E N 0.292 120.562 120.200 0.117 0.000 2.077 326 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 326 E C 2.162 178.835 176.600 0.122 0.000 0.989 326 E CA 1.371 57.863 56.400 0.154 0.000 0.800 326 E CB -0.167 29.684 29.700 0.252 0.000 0.746 326 E HN 0.367 nan 8.360 nan 0.000 0.452 327 F N 1.290 121.139 119.950 -0.169 0.000 2.126 327 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 327 F C 1.858 177.574 175.800 -0.141 0.000 1.096 327 F CA 1.469 59.193 58.000 -0.460 0.000 1.255 327 F CB -0.191 38.351 39.000 -0.763 0.000 0.997 327 F HN 0.019 nan 8.300 nan 0.000 0.479 328 L N 0.414 121.589 121.223 -0.081 0.000 2.083 328 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 328 L C 2.596 179.429 176.870 -0.063 0.000 1.083 328 L CA 1.940 56.734 54.840 -0.077 0.000 0.752 328 L CB -0.826 41.244 42.059 0.020 0.000 0.899 328 L HN 0.182 nan 8.230 nan 0.000 0.433 329 K N 0.282 120.660 120.400 -0.036 0.000 2.032 329 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 329 K C 1.921 178.496 176.600 -0.043 0.000 1.048 329 K CA 1.808 58.084 56.287 -0.017 0.000 0.927 329 K CB -0.073 32.435 32.500 0.014 0.000 0.712 329 K HN 0.093 nan 8.250 nan 0.000 0.441 330 V N 0.538 120.403 119.914 -0.081 0.000 2.427 330 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 330 V C 2.124 178.158 176.094 -0.100 0.000 1.051 330 V CA 1.760 64.022 62.300 -0.063 0.000 1.048 330 V CB -0.705 31.105 31.823 -0.020 0.000 0.666 330 V HN 0.382 nan 8.190 nan 0.000 0.456 331 Y N 1.059 121.094 120.300 -0.442 0.000 2.145 331 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 331 Y C 2.645 178.458 175.900 -0.145 0.000 1.145 331 Y CA 2.076 59.938 58.100 -0.397 0.000 1.148 331 Y CB -0.043 38.062 38.460 -0.591 0.000 0.981 331 Y HN 0.249 nan 8.280 nan 0.000 0.507 332 E N 0.235 120.442 120.200 0.012 0.000 2.153 332 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 332 E C 2.096 178.645 176.600 -0.085 0.000 0.988 332 E CA 1.026 57.418 56.400 -0.013 0.000 0.811 332 E CB -0.134 29.582 29.700 0.026 0.000 0.746 332 E HN 0.449 nan 8.360 nan 0.000 0.466 333 K N 0.099 120.444 120.400 -0.092 0.000 2.280 333 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 333 K C 0.951 177.380 176.600 -0.285 0.000 1.047 333 K CA 1.318 57.509 56.287 -0.160 0.000 0.942 333 K CB 0.006 32.416 32.500 -0.149 0.000 0.739 333 K HN 0.182 nan 8.250 nan 0.000 0.457 334 H N -1.102 117.841 119.070 -0.211 0.000 2.652 334 H HA 0.248 4.804 4.556 -0.000 0.000 0.274 334 H C -0.422 174.749 175.328 -0.262 0.000 1.021 334 H CA -0.187 55.726 56.048 -0.226 0.000 1.187 334 H CB 0.987 30.594 29.762 -0.258 0.000 1.505 334 H HN -0.080 nan 8.280 nan 0.000 0.530 335 S N 0.977 116.563 115.700 -0.191 0.000 2.475 335 S HA 0.742 5.212 4.470 -0.000 0.000 0.281 335 S C -0.308 174.238 174.600 -0.091 0.000 1.198 335 S CA 0.027 58.118 58.200 -0.180 0.000 1.063 335 S CB 0.701 63.788 63.200 -0.187 0.000 0.972 335 S HN 0.539 nan 8.310 nan 0.000 0.486 336 A N 0.000 122.780 122.820 -0.067 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486