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 1hmv_1_H DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KXXXXXWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFKKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRXXX XXXXXXXXXX XXXXXXXXXX HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMRGAHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWY 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.145 176.117 0.046 0.000 1.063 5 I CA 0.000 61.330 61.300 0.049 0.000 1.566 5 I CB 0.000 38.035 38.000 0.059 0.000 1.214 6 E N 2.226 122.449 120.200 0.039 0.000 2.259 6 E HA 0.278 4.628 4.350 0.000 0.000 0.281 6 E C -0.402 176.223 176.600 0.041 0.000 1.037 6 E CA -0.348 56.074 56.400 0.037 0.000 0.854 6 E CB 1.046 30.764 29.700 0.029 0.000 1.051 6 E HN 0.568 nan 8.360 nan 0.000 0.409 7 T N -0.729 113.852 114.554 0.045 0.000 2.916 7 T HA 0.116 4.466 4.350 0.000 0.000 0.303 7 T C 0.380 175.104 174.700 0.040 0.000 1.025 7 T CA -0.877 61.252 62.100 0.048 0.000 1.142 7 T CB 0.658 69.557 68.868 0.052 0.000 0.947 7 T HN 0.076 nan 8.240 nan 0.000 0.544 8 V N 6.843 126.779 119.914 0.036 0.000 2.455 8 V HA 0.275 4.395 4.120 0.000 0.000 0.273 8 V C -1.433 174.678 176.094 0.029 0.000 1.045 8 V CA -1.596 60.720 62.300 0.028 0.000 0.976 8 V CB 0.382 32.212 31.823 0.011 0.000 0.993 8 V HN 0.870 nan 8.190 nan 0.000 0.475 9 P HA 0.234 nan 4.420 nan 0.000 0.276 9 P C -0.705 176.618 177.300 0.038 0.000 1.243 9 P CA 0.169 63.291 63.100 0.037 0.000 0.768 9 P CB 1.387 33.114 31.700 0.046 0.000 0.856 10 V N 1.263 121.170 119.914 -0.012 0.000 2.914 10 V HA 0.848 4.968 4.120 0.000 0.000 0.314 10 V C -0.522 175.555 176.094 -0.028 0.000 1.084 10 V CA -1.085 61.206 62.300 -0.015 0.000 0.963 10 V CB 2.266 34.049 31.823 -0.066 0.000 1.025 10 V HN 0.698 nan 8.190 nan 0.000 0.432 11 K N 2.963 123.396 120.400 0.054 0.000 2.532 11 K HA 0.688 5.008 4.320 0.000 0.000 0.265 11 K C -1.163 175.531 176.600 0.157 0.000 0.948 11 K CA -1.034 55.358 56.287 0.175 0.000 0.842 11 K CB 2.259 34.826 32.500 0.112 0.000 1.392 11 K HN 0.701 nan 8.250 nan 0.000 0.436 12 L N 1.836 123.163 121.223 0.173 0.000 2.479 12 L HA 0.161 4.501 4.340 0.000 0.000 0.270 12 L C 0.473 177.324 176.870 -0.031 0.000 1.236 12 L CA -0.376 54.479 54.840 0.025 0.000 0.823 12 L CB 0.103 42.069 42.059 -0.155 0.000 1.098 12 L HN 0.592 nan 8.230 nan 0.000 0.500 13 K N 2.056 122.415 120.400 -0.068 0.000 2.319 13 K HA 0.128 4.448 4.320 0.000 0.000 0.265 13 K C -2.117 174.445 176.600 -0.064 0.000 1.000 13 K CA -1.358 54.877 56.287 -0.087 0.000 0.943 13 K CB -0.085 32.358 32.500 -0.095 0.000 0.950 13 K HN 0.402 nan 8.250 nan 0.000 0.485 14 P HA -0.137 nan 4.420 nan 0.000 0.258 14 P C 0.232 177.511 177.300 -0.036 0.000 1.172 14 P CA 0.703 63.775 63.100 -0.046 0.000 0.762 14 P CB 0.140 31.806 31.700 -0.056 0.000 0.764 15 G N 3.039 111.827 108.800 -0.020 0.000 2.314 15 G HA2 -0.232 3.728 3.960 0.000 0.000 0.292 15 G HA3 -0.232 3.728 3.960 0.000 0.000 0.292 15 G C -0.107 174.784 174.900 -0.014 0.000 1.059 15 G CA 0.043 45.136 45.100 -0.011 0.000 0.982 15 G HN 0.559 nan 8.290 nan 0.000 0.505 16 M N -0.456 119.130 119.600 -0.022 0.000 2.433 16 M HA 0.421 4.901 4.480 0.000 0.000 0.290 16 M C -0.750 175.525 176.300 -0.042 0.000 1.173 16 M CA -0.918 54.364 55.300 -0.030 0.000 0.905 16 M CB 2.177 34.747 32.600 -0.050 0.000 1.692 16 M HN 0.137 nan 8.290 nan 0.000 0.462 17 D N 0.776 121.170 120.400 -0.011 0.000 2.440 17 D HA 0.623 5.263 4.640 0.000 0.000 0.258 17 D C 0.239 176.496 176.300 -0.072 0.000 1.092 17 D CA 0.127 54.144 54.000 0.027 0.000 1.016 17 D CB 1.524 42.422 40.800 0.165 0.000 1.141 17 D HN 0.685 nan 8.370 nan 0.000 0.552 18 G N 0.045 108.775 108.800 -0.117 0.000 2.744 18 G HA2 0.253 4.213 3.960 0.000 0.000 0.257 18 G HA3 0.253 4.213 3.960 0.000 0.000 0.257 18 G C -2.164 172.808 174.900 0.120 0.000 1.244 18 G CA -0.692 44.168 45.100 -0.399 0.000 0.916 18 G HN 0.474 nan 8.290 nan 0.000 0.564 19 P HA 0.287 nan 4.420 nan 0.000 0.277 19 P C -0.987 176.490 177.300 0.295 0.000 1.240 19 P CA -0.238 62.968 63.100 0.176 0.000 0.798 19 P CB 1.331 33.113 31.700 0.136 0.000 0.979 20 K N 1.052 121.564 120.400 0.186 0.000 3.301 20 K HA 0.286 4.606 4.320 0.000 0.000 0.170 20 K C -0.740 175.923 176.600 0.105 0.000 1.061 20 K CA -0.403 55.969 56.287 0.141 0.000 0.807 20 K CB 1.064 33.611 32.500 0.078 0.000 0.889 20 K HN 0.185 nan 8.250 nan 0.000 0.564 21 V N 1.918 121.903 119.914 0.118 0.000 2.498 21 V HA 0.153 4.273 4.120 0.000 0.000 0.279 21 V C 0.445 176.589 176.094 0.084 0.000 1.048 21 V CA -0.486 61.879 62.300 0.109 0.000 0.967 21 V CB 0.982 32.880 31.823 0.125 0.000 0.988 21 V HN 0.336 nan 8.190 nan 0.000 0.473 22 K N 3.001 123.454 120.400 0.088 0.000 2.258 22 K HA 0.281 4.601 4.320 0.000 0.000 0.264 22 K C -0.117 176.504 176.600 0.035 0.000 1.007 22 K CA -0.365 55.962 56.287 0.068 0.000 0.941 22 K CB 0.553 33.106 32.500 0.088 0.000 0.966 22 K HN 0.629 nan 8.250 nan 0.000 0.480 23 Q N 2.046 121.831 119.800 -0.026 0.000 2.259 23 Q HA 0.120 4.460 4.340 0.000 0.000 0.249 23 Q C -1.149 174.829 176.000 -0.037 0.000 0.914 23 Q CA -0.473 55.223 55.803 -0.179 0.000 0.904 23 Q CB 0.664 29.312 28.738 -0.150 0.000 1.213 23 Q HN 0.354 nan 8.270 nan 0.000 0.428 24 W N 3.353 124.652 121.300 -0.001 0.000 2.237 24 W HA 0.390 5.050 4.660 0.000 0.000 0.335 24 W C -2.151 174.334 176.519 -0.056 0.000 1.230 24 W CA -2.720 54.602 57.345 -0.039 0.000 1.253 24 W CB -0.894 28.514 29.460 -0.088 0.000 1.129 24 W HN 0.568 nan 8.180 nan 0.000 0.590 25 P HA 0.110 nan 4.420 nan 0.000 0.268 25 P C -0.309 177.027 177.300 0.059 0.000 1.204 25 P CA 0.404 63.545 63.100 0.068 0.000 0.768 25 P CB 0.559 32.274 31.700 0.026 0.000 0.842 26 L N 1.900 123.135 121.223 0.020 0.000 2.333 26 L HA 0.469 4.809 4.340 0.000 0.000 0.269 26 L C 0.635 177.489 176.870 -0.026 0.000 1.010 26 L CA -0.931 53.909 54.840 0.000 0.000 0.818 26 L CB 1.906 43.953 42.059 -0.019 0.000 1.306 26 L HN 0.321 nan 8.230 nan 0.000 0.430 27 T N -2.875 111.656 114.554 -0.037 0.000 2.901 27 T HA 0.006 4.356 4.350 0.000 0.000 0.301 27 T C 0.911 175.579 174.700 -0.054 0.000 1.012 27 T CA -0.469 61.609 62.100 -0.036 0.000 1.135 27 T CB 1.058 69.912 68.868 -0.023 0.000 0.936 27 T HN 0.793 nan 8.240 nan 0.000 0.539 28 E N 0.896 121.073 120.200 -0.038 0.000 2.401 28 E HA -0.272 4.078 4.350 0.000 0.000 0.204 28 E C 1.046 177.605 176.600 -0.069 0.000 1.036 28 E CA 1.394 57.768 56.400 -0.043 0.000 0.856 28 E CB 0.140 29.826 29.700 -0.023 0.000 0.770 28 E HN 0.761 nan 8.360 nan 0.000 0.527 29 E N 0.223 120.374 120.200 -0.081 0.000 2.065 29 E HA 0.006 4.356 4.350 0.000 0.000 0.191 29 E C 1.771 178.191 176.600 -0.299 0.000 0.960 29 E CA 0.796 57.121 56.400 -0.125 0.000 0.824 29 E CB -0.096 29.584 29.700 -0.032 0.000 0.793 29 E HN 0.106 nan 8.360 nan 0.000 0.459 30 K N 0.606 120.806 120.400 -0.332 0.000 2.152 30 K HA -0.110 4.210 4.320 0.000 0.000 0.206 30 K C 2.107 178.468 176.600 -0.400 0.000 1.048 30 K CA 1.047 57.014 56.287 -0.533 0.000 0.933 30 K CB -0.280 32.043 32.500 -0.294 0.000 0.721 30 K HN 0.107 nan 8.250 nan 0.000 0.447 31 I N 1.429 121.858 120.570 -0.233 0.000 2.076 31 I HA -0.360 3.810 4.170 0.000 0.000 0.237 31 I C 2.235 178.243 176.117 -0.182 0.000 1.059 31 I CA 1.559 62.762 61.300 -0.162 0.000 1.317 31 I CB -0.376 37.565 38.000 -0.098 0.000 1.037 31 I HN 0.154 nan 8.210 nan 0.000 0.398 32 K N 0.865 121.161 120.400 -0.173 0.000 2.077 32 K HA -0.282 4.038 4.320 0.000 0.000 0.213 32 K C 2.213 178.688 176.600 -0.208 0.000 1.051 32 K CA 1.911 58.107 56.287 -0.151 0.000 0.929 32 K CB -0.480 31.946 32.500 -0.124 0.000 0.715 32 K HN 0.408 nan 8.250 nan 0.000 0.451 33 A N 1.681 124.275 122.820 -0.378 0.000 1.859 33 A HA -0.219 4.101 4.320 0.000 0.000 0.217 33 A C 2.221 179.623 177.584 -0.303 0.000 1.198 33 A CA 1.693 53.426 52.037 -0.507 0.000 0.629 33 A CB -0.937 17.322 19.000 -1.236 0.000 0.830 33 A HN 0.203 nan 8.150 nan 0.000 0.446 34 L N -0.563 120.486 121.223 -0.290 0.000 1.971 34 L HA -0.241 4.099 4.340 0.000 0.000 0.215 34 L C 2.550 179.342 176.870 -0.130 0.000 1.072 34 L CA 1.708 56.435 54.840 -0.187 0.000 0.758 34 L CB -0.921 41.042 42.059 -0.159 0.000 0.889 34 L HN 0.282 nan 8.230 nan 0.000 0.433 35 V N -0.238 119.615 119.914 -0.100 0.000 2.313 35 V HA -0.326 3.794 4.120 0.000 0.000 0.253 35 V C 2.581 178.648 176.094 -0.045 0.000 1.070 35 V CA 1.984 64.256 62.300 -0.046 0.000 1.057 35 V CB -0.596 31.209 31.823 -0.031 0.000 0.653 35 V HN 0.485 nan 8.190 nan 0.000 0.450 36 E N -0.227 119.933 120.200 -0.065 0.000 2.076 36 E HA -0.054 4.296 4.350 0.000 0.000 0.190 36 E C 2.169 178.734 176.600 -0.059 0.000 0.979 36 E CA 1.111 57.482 56.400 -0.047 0.000 0.807 36 E CB -0.312 29.365 29.700 -0.039 0.000 0.761 36 E HN 0.620 nan 8.360 nan 0.000 0.454 37 I N 0.696 121.219 120.570 -0.079 0.000 2.248 37 I HA -0.331 3.839 4.170 0.000 0.000 0.248 37 I C 2.404 178.446 176.117 -0.126 0.000 1.107 37 I CA 0.936 62.181 61.300 -0.091 0.000 1.373 37 I CB -0.516 37.427 38.000 -0.094 0.000 1.055 37 I HN 0.095 nan 8.210 nan 0.000 0.418 38 C N 0.542 119.752 119.300 -0.151 0.000 2.518 38 C HA -0.111 4.349 4.460 0.000 0.000 0.279 38 C C 3.209 178.122 174.990 -0.128 0.000 1.279 38 C CA 1.385 60.255 59.018 -0.246 0.000 1.703 38 C CB -1.214 26.245 27.740 -0.468 0.000 2.072 38 C HN 0.619 nan 8.230 nan 0.000 0.487 39 T N -0.014 114.523 114.554 -0.029 0.000 2.760 39 T HA -0.236 4.114 4.350 0.000 0.000 0.269 39 T C 1.451 176.149 174.700 -0.004 0.000 1.047 39 T CA 1.875 63.993 62.100 0.031 0.000 1.139 39 T CB -0.350 68.535 68.868 0.028 0.000 0.855 39 T HN 0.503 nan 8.240 nan 0.000 0.471 40 E N 1.183 121.358 120.200 -0.042 0.000 2.016 40 E HA 0.076 4.426 4.350 0.000 0.000 0.190 40 E C 2.357 178.913 176.600 -0.073 0.000 0.985 40 E CA 1.056 57.423 56.400 -0.054 0.000 0.802 40 E CB -0.523 29.137 29.700 -0.067 0.000 0.762 40 E HN 0.581 nan 8.360 nan 0.000 0.448 41 M N 0.702 120.233 119.600 -0.116 0.000 2.192 41 M HA -0.231 4.249 4.480 0.000 0.000 0.259 41 M C 2.263 178.514 176.300 -0.081 0.000 1.071 41 M CA 1.472 56.684 55.300 -0.148 0.000 1.082 41 M CB -0.310 32.160 32.600 -0.216 0.000 1.373 41 M HN 0.128 nan 8.290 nan 0.000 0.408 42 E N 0.863 121.049 120.200 -0.024 0.000 2.047 42 E HA -0.204 4.146 4.350 0.000 0.000 0.191 42 E C 1.838 178.446 176.600 0.013 0.000 0.987 42 E CA 1.310 57.740 56.400 0.051 0.000 0.799 42 E CB 0.118 29.909 29.700 0.152 0.000 0.752 42 E HN 0.453 nan 8.360 nan 0.000 0.449 43 K N 0.177 120.577 120.400 -0.001 0.000 2.063 43 K HA -0.178 4.142 4.320 0.000 0.000 0.208 43 K C 1.986 178.575 176.600 -0.018 0.000 1.048 43 K CA 1.639 57.920 56.287 -0.009 0.000 0.928 43 K CB -0.069 32.423 32.500 -0.014 0.000 0.713 43 K HN 0.065 nan 8.250 nan 0.000 0.442 44 E N -0.474 119.705 120.200 -0.035 0.000 2.478 44 E HA -0.012 4.338 4.350 0.000 0.000 0.198 44 E C 0.879 177.467 176.600 -0.021 0.000 1.046 44 E CA 0.672 57.050 56.400 -0.037 0.000 0.870 44 E CB 0.044 29.702 29.700 -0.071 0.000 0.818 44 E HN 0.483 nan 8.360 nan 0.000 0.527 45 G N 0.851 109.641 108.800 -0.015 0.000 2.179 45 G HA2 -0.416 3.544 3.960 0.000 0.000 0.257 45 G HA3 -0.416 3.544 3.960 0.000 0.000 0.257 45 G C 0.855 175.759 174.900 0.007 0.000 1.010 45 G CA 0.836 45.937 45.100 0.001 0.000 0.736 45 G HN 0.347 nan 8.290 nan 0.000 0.513 46 K N -0.925 119.463 120.400 -0.020 0.000 2.296 46 K HA 0.303 4.623 4.320 0.000 0.000 0.200 46 K C 1.451 178.015 176.600 -0.060 0.000 1.048 46 K CA 0.877 57.164 56.287 -0.000 0.000 0.966 46 K CB 0.267 32.744 32.500 -0.037 0.000 0.754 46 K HN 0.614 nan 8.250 nan 0.000 0.466 47 I N -0.880 119.642 120.570 -0.080 0.000 3.617 47 I HA 0.236 4.406 4.170 0.000 0.000 0.283 47 I C -0.560 175.583 176.117 0.043 0.000 1.160 47 I CA -1.185 60.075 61.300 -0.067 0.000 1.084 47 I CB 2.080 40.053 38.000 -0.045 0.000 1.365 47 I HN -0.142 nan 8.210 nan 0.000 0.494 48 S N -0.179 115.579 115.700 0.097 0.000 2.604 48 S HA 0.342 4.812 4.470 0.000 0.000 0.296 48 S C -1.325 173.206 174.600 -0.115 0.000 1.097 48 S CA -1.232 56.977 58.200 0.015 0.000 0.883 48 S CB 0.959 64.151 63.200 -0.014 0.000 1.081 48 S HN 0.475 nan 8.310 nan 0.000 0.448 49 K N 1.841 122.066 120.400 -0.292 0.000 2.436 49 K HA 0.510 4.830 4.320 0.000 0.000 0.275 49 K C 0.226 176.662 176.600 -0.273 0.000 0.999 49 K CA 0.054 56.049 56.287 -0.486 0.000 0.980 49 K CB 0.213 32.418 32.500 -0.492 0.000 0.919 49 K HN 0.713 nan 8.250 nan 0.000 0.484 50 I N -2.459 117.955 120.570 -0.260 0.000 3.322 50 I HA 0.666 4.836 4.170 0.000 0.000 0.313 50 I C 0.068 176.101 176.117 -0.140 0.000 1.129 50 I CA -1.093 60.113 61.300 -0.156 0.000 0.963 50 I CB 1.972 39.900 38.000 -0.120 0.000 1.273 50 I HN 0.561 nan 8.210 nan 0.000 0.473 51 G N 0.290 109.032 108.800 -0.096 0.000 2.671 51 G HA2 0.579 4.539 3.960 0.000 0.000 0.275 51 G HA3 0.579 4.539 3.960 0.000 0.000 0.275 51 G C -2.038 172.823 174.900 -0.064 0.000 1.368 51 G CA -1.038 44.013 45.100 -0.081 0.000 1.044 51 G HN 0.601 nan 8.290 nan 0.000 0.543 52 P HA 0.018 nan 4.420 nan 0.000 0.240 52 P C 0.919 178.192 177.300 -0.045 0.000 1.190 52 P CA 0.717 63.790 63.100 -0.045 0.000 0.781 52 P CB 0.420 32.095 31.700 -0.041 0.000 0.931 53 E N 0.811 120.984 120.200 -0.045 0.000 2.512 53 E HA -0.084 4.266 4.350 0.000 0.000 0.195 53 E C -0.032 176.542 176.600 -0.044 0.000 1.083 53 E CA 0.043 56.417 56.400 -0.044 0.000 0.873 53 E CB -1.181 28.495 29.700 -0.039 0.000 0.897 53 E HN 0.308 nan 8.360 nan 0.000 0.514 54 N N 2.489 121.169 118.700 -0.034 0.000 2.817 54 N HA 0.117 4.857 4.740 0.000 0.000 0.234 54 N C -1.580 173.911 175.510 -0.032 0.000 1.066 54 N CA -1.687 51.365 53.050 0.004 0.000 0.926 54 N CB 1.051 39.559 38.487 0.035 0.000 1.176 54 N HN -0.186 nan 8.380 nan 0.000 0.506 55 P HA -0.207 nan 4.420 nan 0.000 0.225 55 P C -0.551 176.546 177.300 -0.339 0.000 1.141 55 P CA 1.082 64.003 63.100 -0.298 0.000 0.774 55 P CB 0.027 31.443 31.700 -0.472 0.000 0.760 56 Y N 0.096 120.412 120.300 0.026 0.000 2.374 56 Y HA 0.560 5.110 4.550 0.000 0.000 0.322 56 Y C 1.201 177.134 175.900 0.054 0.000 1.275 56 Y CA -0.509 57.623 58.100 0.054 0.000 1.307 56 Y CB 0.689 39.194 38.460 0.076 0.000 1.282 56 Y HN -0.093 nan 8.280 nan 0.000 0.509 57 N N -0.511 118.349 118.700 0.266 0.000 2.846 57 N HA 0.169 4.909 4.740 0.000 0.000 0.248 57 N C -2.060 173.556 175.510 0.176 0.000 1.097 57 N CA -0.273 52.889 53.050 0.187 0.000 1.013 57 N CB 1.740 40.297 38.487 0.117 0.000 1.686 57 N HN 0.662 nan 8.380 nan 0.000 0.520 58 T N 2.828 117.489 114.554 0.179 0.000 2.863 58 T HA 0.587 4.937 4.350 0.000 0.000 0.285 58 T C -2.637 172.069 174.700 0.010 0.000 1.009 58 T CA -1.078 61.101 62.100 0.131 0.000 0.989 58 T CB 2.312 71.295 68.868 0.193 0.000 1.004 58 T HN 0.338 nan 8.240 nan 0.000 0.455 59 P HA 0.466 nan 4.420 nan 0.000 0.281 59 P C -0.946 176.149 177.300 -0.342 0.000 1.249 59 P CA -0.519 62.378 63.100 -0.340 0.000 0.810 59 P CB 1.188 32.501 31.700 -0.644 0.000 1.008 60 V N -0.419 119.247 119.914 -0.414 0.000 3.046 60 V HA 0.868 4.988 4.120 0.000 0.000 0.316 60 V C -0.450 175.587 176.094 -0.096 0.000 1.104 60 V CA -0.906 61.231 62.300 -0.272 0.000 1.006 60 V CB 1.455 33.051 31.823 -0.378 0.000 1.058 60 V HN 0.676 nan 8.190 nan 0.000 0.440 61 F N -0.883 118.900 119.950 -0.279 0.000 2.713 61 F HA 0.940 5.467 4.527 0.000 0.000 0.311 61 F C -0.440 175.331 175.800 -0.047 0.000 1.141 61 F CA -1.275 56.658 58.000 -0.112 0.000 0.939 61 F CB 1.108 40.210 39.000 0.171 0.000 1.325 61 F HN 0.832 nan 8.300 nan 0.000 0.453 62 A N 3.123 126.039 122.820 0.161 0.000 2.280 62 A HA 0.633 4.953 4.320 0.000 0.000 0.320 62 A C -0.375 177.404 177.584 0.325 0.000 1.366 62 A CA -0.588 51.518 52.037 0.114 0.000 0.938 62 A CB -0.169 18.729 19.000 -0.171 0.000 1.157 62 A HN 0.974 nan 8.150 nan 0.000 0.536 63 I N 1.515 122.212 120.570 0.213 0.000 3.110 63 I HA 0.578 4.748 4.170 0.000 0.000 0.314 63 I C -0.123 176.135 176.117 0.234 0.000 1.020 63 I CA -0.698 60.722 61.300 0.200 0.000 1.169 63 I CB 1.257 39.309 38.000 0.087 0.000 1.437 63 I HN 0.600 nan 8.210 nan 0.000 0.595 64 K N 4.567 124.979 120.400 0.020 0.000 2.690 64 K HA 0.368 4.688 4.320 0.000 0.000 0.264 64 K C -1.616 174.847 176.600 -0.228 0.000 1.040 64 K CA -0.657 55.477 56.287 -0.255 0.000 0.946 64 K CB 1.267 33.291 32.500 -0.794 0.000 1.268 64 K HN 0.635 nan 8.250 nan 0.000 0.473 72 R N 2.508 123.180 120.500 0.286 0.000 2.673 72 R HA 0.474 4.814 4.340 0.000 0.000 0.281 72 R C -1.061 175.264 176.300 0.042 0.000 0.991 72 R CA -0.995 55.170 56.100 0.108 0.000 0.896 72 R CB 2.141 32.464 30.300 0.038 0.000 1.201 72 R HN 0.492 nan 8.270 nan 0.000 0.457 73 K N 3.607 123.988 120.400 -0.032 0.000 2.249 73 K HA 0.269 4.589 4.320 0.000 0.000 0.280 73 K C -1.375 175.109 176.600 -0.193 0.000 1.033 73 K CA -0.417 55.791 56.287 -0.132 0.000 0.946 73 K CB 0.775 33.196 32.500 -0.130 0.000 1.005 73 K HN 0.345 nan 8.250 nan 0.000 0.469 74 L N 5.255 126.258 121.223 -0.366 0.000 2.404 74 L HA 0.314 4.654 4.340 0.000 0.000 0.272 74 L C -1.479 175.081 176.870 -0.517 0.000 0.980 74 L CA -0.609 53.918 54.840 -0.522 0.000 0.836 74 L CB 1.954 43.392 42.059 -1.035 0.000 1.238 74 L HN 0.351 nan 8.230 nan 0.000 0.408 75 V N 2.959 122.622 119.914 -0.419 0.000 2.394 75 V HA 0.296 4.416 4.120 0.000 0.000 0.282 75 V C -0.055 175.868 176.094 -0.285 0.000 1.031 75 V CA -0.635 61.345 62.300 -0.533 0.000 0.881 75 V CB 1.520 32.687 31.823 -1.093 0.000 0.982 75 V HN 0.684 nan 8.190 nan 0.000 0.451 76 D N 3.444 123.851 120.400 0.011 0.000 2.801 76 D HA 0.164 4.804 4.640 0.000 0.000 0.232 76 D C 0.859 177.263 176.300 0.173 0.000 1.128 76 D CA -0.216 53.942 54.000 0.264 0.000 1.003 76 D CB -0.242 40.881 40.800 0.539 0.000 1.110 76 D HN 0.394 nan 8.370 nan 0.000 0.477 77 F N 0.927 120.965 119.950 0.148 0.000 2.605 77 F HA -0.064 4.463 4.527 0.000 0.000 0.296 77 F C 2.022 177.897 175.800 0.126 0.000 1.146 77 F CA 0.426 58.502 58.000 0.127 0.000 1.478 77 F CB -0.325 38.763 39.000 0.147 0.000 1.107 77 F HN 0.267 nan 8.300 nan 0.000 0.600 78 R N 0.058 120.714 120.500 0.260 0.000 2.165 78 R HA -0.239 4.101 4.340 0.000 0.000 0.254 78 R C 2.073 178.443 176.300 0.118 0.000 1.153 78 R CA 1.819 57.999 56.100 0.134 0.000 0.971 78 R CB -0.433 29.866 30.300 -0.000 0.000 0.878 78 R HN 0.296 nan 8.270 nan 0.000 0.449 79 E N 0.636 120.917 120.200 0.136 0.000 2.015 79 E HA -0.165 4.185 4.350 0.000 0.000 0.191 79 E C 2.064 178.730 176.600 0.109 0.000 0.991 79 E CA 0.809 57.271 56.400 0.105 0.000 0.802 79 E CB -0.408 29.357 29.700 0.109 0.000 0.759 79 E HN 0.152 nan 8.360 nan 0.000 0.447 80 L N 2.277 123.593 121.223 0.154 0.000 2.129 80 L HA -0.206 4.134 4.340 0.000 0.000 0.212 80 L C 1.650 178.628 176.870 0.180 0.000 1.087 80 L CA 1.589 56.488 54.840 0.098 0.000 0.757 80 L CB -0.454 41.614 42.059 0.015 0.000 0.896 80 L HN 0.042 nan 8.230 nan 0.000 0.434 81 N N -0.025 118.801 118.700 0.209 0.000 2.142 81 N HA -0.174 4.566 4.740 0.000 0.000 0.186 81 N C 1.735 177.292 175.510 0.079 0.000 1.023 81 N CA 1.581 54.734 53.050 0.171 0.000 0.852 81 N CB -0.192 38.385 38.487 0.150 0.000 0.998 81 N HN 0.485 nan 8.380 nan 0.000 0.424 82 K N 0.893 121.326 120.400 0.056 0.000 2.097 82 K HA -0.024 4.296 4.320 0.000 0.000 0.206 82 K C 1.841 178.437 176.600 -0.007 0.000 1.049 82 K CA 0.942 57.235 56.287 0.010 0.000 0.933 82 K CB -0.033 32.469 32.500 0.003 0.000 0.717 82 K HN 0.175 nan 8.250 nan 0.000 0.442 83 R N 0.412 120.916 120.500 0.006 0.000 2.299 83 R HA 0.055 4.395 4.340 0.000 0.000 0.197 83 R C 0.317 176.611 176.300 -0.010 0.000 0.971 83 R CA 0.318 56.401 56.100 -0.028 0.000 1.030 83 R CB 0.159 30.418 30.300 -0.069 0.000 0.932 83 R HN 0.010 nan 8.270 nan 0.000 0.477 84 T N 2.597 117.185 114.554 0.057 0.000 2.869 84 T HA 0.027 4.377 4.350 0.000 0.000 0.295 84 T C 0.059 174.667 174.700 -0.152 0.000 0.987 84 T CA -0.401 61.753 62.100 0.089 0.000 1.109 84 T CB 1.172 70.193 68.868 0.255 0.000 0.932 84 T HN 0.249 nan 8.240 nan 0.000 0.518 85 Q N 3.292 122.941 119.800 -0.252 0.000 2.310 85 Q HA 0.003 4.343 4.340 0.000 0.000 0.315 85 Q C -0.522 175.018 176.000 -0.767 0.000 1.081 85 Q CA -0.135 55.404 55.803 -0.441 0.000 0.981 85 Q CB 0.426 28.893 28.738 -0.451 0.000 1.184 85 Q HN 0.486 nan 8.270 nan 0.000 0.389 86 D N 1.609 121.690 120.400 -0.532 0.000 2.362 86 D HA 0.100 4.740 4.640 0.000 0.000 0.238 86 D C -0.686 175.156 176.300 -0.762 0.000 1.212 86 D CA 0.545 54.250 54.000 -0.493 0.000 0.902 86 D CB 0.333 40.986 40.800 -0.245 0.000 1.180 86 D HN 0.388 nan 8.370 nan 0.000 0.445 87 F N 0.003 119.938 119.950 -0.025 0.000 2.467 87 F HA 0.319 4.846 4.527 0.000 0.000 0.336 87 F C 0.716 176.627 175.800 0.184 0.000 1.123 87 F CA -0.697 57.314 58.000 0.019 0.000 0.964 87 F CB 1.406 40.348 39.000 -0.096 0.000 1.136 87 F HN 0.527 nan 8.300 nan 0.000 0.447 88 W N 1.940 123.296 121.300 0.094 0.000 2.312 88 W HA 0.072 4.732 4.660 0.000 0.000 0.155 88 W C 1.197 177.741 176.519 0.042 0.000 0.780 88 W CA 0.048 57.420 57.345 0.044 0.000 1.051 88 W CB 0.154 29.613 29.460 -0.003 0.000 0.633 88 W HN 0.288 nan 8.180 nan 0.000 0.719 89 E N 1.202 121.742 120.200 0.566 0.000 2.006 89 E HA -0.071 4.279 4.350 0.000 0.000 0.192 89 E C 0.746 177.416 176.600 0.116 0.000 0.993 89 E CA 1.332 57.922 56.400 0.317 0.000 0.808 89 E CB -0.806 29.073 29.700 0.299 0.000 0.764 89 E HN 0.036 nan 8.360 nan 0.000 0.449 90 V N 3.277 123.282 119.914 0.151 0.000 2.223 90 V HA 0.026 4.146 4.120 0.000 0.000 0.249 90 V C 0.524 176.652 176.094 0.058 0.000 1.233 90 V CA -0.090 62.245 62.300 0.058 0.000 1.131 90 V CB -0.299 31.539 31.823 0.024 0.000 1.298 90 V HN 0.190 nan 8.190 nan 0.000 0.498 91 Q N 3.538 123.342 119.800 0.006 0.000 2.388 91 Q HA 0.011 4.351 4.340 0.000 0.000 0.302 91 Q C -0.087 175.920 176.000 0.011 0.000 1.149 91 Q CA 0.061 55.862 55.803 -0.004 0.000 1.014 91 Q CB 0.311 29.002 28.738 -0.079 0.000 1.072 91 Q HN 0.701 nan 8.270 nan 0.000 0.395 92 L N 4.957 126.210 121.223 0.050 0.000 2.500 92 L HA 0.139 4.479 4.340 0.000 0.000 0.272 92 L C 0.657 177.537 176.870 0.018 0.000 1.149 92 L CA 0.762 55.604 54.840 0.003 0.000 0.897 92 L CB -0.020 42.065 42.059 0.044 0.000 1.178 92 L HN 1.012 nan 8.230 nan 0.000 0.473 93 G N 6.121 114.911 108.800 -0.016 0.000 2.290 93 G HA2 -0.286 3.674 3.960 0.000 0.000 0.270 93 G HA3 -0.286 3.674 3.960 0.000 0.000 0.270 93 G C 0.697 175.667 174.900 0.117 0.000 0.891 93 G CA 0.450 45.556 45.100 0.009 0.000 1.321 93 G HN 0.742 nan 8.290 nan 0.000 0.425 94 I N 1.571 122.187 120.570 0.077 0.000 2.631 94 I HA -0.130 4.040 4.170 0.000 0.000 0.108 94 I C -0.345 175.846 176.117 0.124 0.000 1.357 94 I CA 0.553 61.897 61.300 0.073 0.000 0.925 94 I CB -1.037 36.983 38.000 0.032 0.000 1.515 94 I HN 0.369 nan 8.210 nan 0.000 0.871 95 P HA -0.040 nan 4.420 nan 0.000 0.275 95 P C -0.771 176.627 177.300 0.163 0.000 1.228 95 P CA 0.229 63.403 63.100 0.123 0.000 0.786 95 P CB 0.371 32.116 31.700 0.075 0.000 0.927 96 H N 3.654 122.778 119.070 0.091 0.000 2.803 96 H HA 0.078 4.634 4.556 0.000 0.000 0.330 96 H C -1.381 173.898 175.328 -0.081 0.000 1.057 96 H CA -1.016 55.002 56.048 -0.050 0.000 1.458 96 H CB 0.470 30.166 29.762 -0.110 0.000 1.470 96 H HN 0.246 nan 8.280 nan 0.000 0.560 97 P HA -0.273 nan 4.420 nan 0.000 0.216 97 P C 0.800 178.058 177.300 -0.069 0.000 1.167 97 P CA 3.095 66.049 63.100 -0.243 0.000 0.933 97 P CB 0.085 31.561 31.700 -0.372 0.000 0.793 98 A N -3.570 119.253 122.820 0.005 0.000 4.030 98 A HA -0.235 4.085 4.320 0.000 0.000 0.261 98 A C 1.928 179.511 177.584 -0.001 0.000 0.920 98 A CA 1.899 53.980 52.037 0.073 0.000 1.304 98 A CB -2.694 16.353 19.000 0.078 0.000 1.035 98 A HN 0.433 nan 8.150 nan 0.000 0.829 99 G N -0.878 107.901 108.800 -0.035 0.000 2.411 99 G HA2 0.181 4.141 3.960 0.000 0.000 0.213 99 G HA3 0.181 4.141 3.960 0.000 0.000 0.213 99 G C 1.428 176.299 174.900 -0.047 0.000 1.166 99 G CA 0.922 46.000 45.100 -0.037 0.000 0.802 99 G HN 0.665 nan 8.290 nan 0.000 0.533 100 L N 0.361 121.544 121.223 -0.066 0.000 2.034 100 L HA -0.271 4.069 4.340 0.000 0.000 0.217 100 L C 3.032 179.882 176.870 -0.033 0.000 1.077 100 L CA 1.999 56.811 54.840 -0.047 0.000 0.769 100 L CB -0.340 41.671 42.059 -0.080 0.000 0.890 100 L HN 0.262 nan 8.230 nan 0.000 0.435 101 K N -0.098 120.281 120.400 -0.036 0.000 2.059 101 K HA -0.259 4.061 4.320 0.000 0.000 0.212 101 K C 1.998 178.571 176.600 -0.044 0.000 1.050 101 K CA 1.856 58.118 56.287 -0.041 0.000 0.927 101 K CB -0.204 32.250 32.500 -0.077 0.000 0.714 101 K HN 0.382 nan 8.250 nan 0.000 0.447 102 K N 0.915 121.285 120.400 -0.050 0.000 2.305 102 K HA 0.033 4.353 4.320 0.000 0.000 0.199 102 K C 0.330 176.878 176.600 -0.086 0.000 1.047 102 K CA 0.286 56.538 56.287 -0.058 0.000 0.976 102 K CB 0.192 32.668 32.500 -0.041 0.000 0.765 102 K HN 0.096 nan 8.250 nan 0.000 0.474 103 K N 1.602 121.942 120.400 -0.099 0.000 2.380 103 K HA -0.044 4.276 4.320 0.000 0.000 0.267 103 K C 0.945 177.424 176.600 -0.200 0.000 0.990 103 K CA 0.141 56.346 56.287 -0.136 0.000 0.946 103 K CB 0.594 33.014 32.500 -0.134 0.000 0.937 103 K HN -0.051 nan 8.250 nan 0.000 0.491 104 K N 0.822 121.091 120.400 -0.218 0.000 2.209 104 K HA -0.126 4.194 4.320 0.000 0.000 0.204 104 K C -0.328 175.917 176.600 -0.592 0.000 1.048 104 K CA 1.234 57.354 56.287 -0.279 0.000 0.940 104 K CB 0.170 32.557 32.500 -0.188 0.000 0.729 104 K HN 0.633 nan 8.250 nan 0.000 0.451 105 S N -0.815 114.577 115.700 -0.512 0.000 2.590 105 S HA 0.344 4.814 4.470 0.000 0.000 0.286 105 S C -0.926 173.585 174.600 -0.148 0.000 1.147 105 S CA -1.238 56.628 58.200 -0.557 0.000 0.963 105 S CB 1.574 64.469 63.200 -0.507 0.000 1.124 105 S HN -0.107 nan 8.310 nan 0.000 0.458 106 V N 2.411 122.321 119.914 -0.005 0.000 2.667 106 V HA 0.838 4.958 4.120 0.000 0.000 0.308 106 V C -0.039 176.167 176.094 0.186 0.000 1.048 106 V CA -0.363 62.012 62.300 0.125 0.000 0.928 106 V CB 2.103 34.031 31.823 0.174 0.000 1.004 106 V HN 1.050 nan 8.190 nan 0.000 0.444 107 T N 2.599 117.253 114.554 0.167 0.000 2.912 107 T HA 0.574 4.924 4.350 0.000 0.000 0.299 107 T C -0.659 174.012 174.700 -0.048 0.000 1.052 107 T CA -0.509 61.628 62.100 0.062 0.000 0.996 107 T CB 1.820 70.703 68.868 0.025 0.000 1.070 107 T HN 0.697 nan 8.240 nan 0.000 0.465 108 V N 1.802 121.616 119.914 -0.166 0.000 2.483 108 V HA 0.791 4.911 4.120 0.000 0.000 0.295 108 V C -0.644 175.324 176.094 -0.210 0.000 1.035 108 V CA -0.888 61.197 62.300 -0.359 0.000 0.896 108 V CB 0.865 32.330 31.823 -0.598 0.000 0.986 108 V HN 0.752 nan 8.190 nan 0.000 0.447 109 L N 2.579 123.699 121.223 -0.173 0.000 2.333 109 L HA 0.592 4.932 4.340 0.000 0.000 0.269 109 L C -0.499 176.314 176.870 -0.095 0.000 1.010 109 L CA -0.593 54.180 54.840 -0.112 0.000 0.818 109 L CB 2.079 44.085 42.059 -0.089 0.000 1.306 109 L HN 0.705 nan 8.230 nan 0.000 0.430 110 D N 0.611 120.960 120.400 -0.085 0.000 2.639 110 D HA 0.168 4.808 4.640 0.000 0.000 0.233 110 D C 0.858 177.091 176.300 -0.111 0.000 1.161 110 D CA -0.192 53.761 54.000 -0.078 0.000 1.003 110 D CB 0.723 41.484 40.800 -0.066 0.000 1.034 110 D HN 0.222 nan 8.370 nan 0.000 0.514 111 V N 2.401 122.235 119.914 -0.132 0.000 2.982 111 V HA -0.139 3.981 4.120 0.000 0.000 0.265 111 V C 2.534 178.357 176.094 -0.450 0.000 1.122 111 V CA 1.686 63.855 62.300 -0.218 0.000 1.143 111 V CB -0.731 30.993 31.823 -0.164 0.000 0.726 111 V HN 0.683 nan 8.190 nan 0.000 0.507 112 G N 0.673 109.235 108.800 -0.396 0.000 2.597 112 G HA2 -0.344 3.616 3.960 0.000 0.000 0.222 112 G HA3 -0.344 3.616 3.960 0.000 0.000 0.222 112 G C 1.084 175.683 174.900 -0.502 0.000 1.135 112 G CA 1.337 46.123 45.100 -0.523 0.000 0.759 112 G HN 0.564 nan 8.290 nan 0.000 0.595 113 D N 0.836 121.118 120.400 -0.197 0.000 2.351 113 D HA 0.070 4.710 4.640 0.000 0.000 0.216 113 D C 2.586 178.852 176.300 -0.057 0.000 0.968 113 D CA 0.869 54.905 54.000 0.059 0.000 0.899 113 D CB -0.384 40.475 40.800 0.098 0.000 0.907 113 D HN 0.383 nan 8.370 nan 0.000 0.514 114 A N 0.560 123.143 122.820 -0.396 0.000 1.902 114 A HA -0.234 4.086 4.320 0.000 0.000 0.217 114 A C 1.715 179.049 177.584 -0.415 0.000 1.181 114 A CA 0.949 52.720 52.037 -0.443 0.000 0.623 114 A CB -1.005 17.534 19.000 -0.768 0.000 0.818 114 A HN 0.159 nan 8.150 nan 0.000 0.443 115 Y N -0.632 119.346 120.300 -0.538 0.000 2.219 115 Y HA -0.244 4.306 4.550 0.000 0.000 0.283 115 Y C 1.757 177.483 175.900 -0.290 0.000 1.191 115 Y CA 0.682 58.486 58.100 -0.494 0.000 1.199 115 Y CB -1.451 36.695 38.460 -0.523 0.000 0.972 115 Y HN 0.361 nan 8.280 nan 0.000 0.527 116 F N 0.021 120.039 119.950 0.113 0.000 2.788 116 F HA -0.077 4.450 4.527 0.000 0.000 0.300 116 F C 2.100 177.952 175.800 0.087 0.000 1.229 116 F CA 0.706 58.772 58.000 0.110 0.000 1.446 116 F CB -0.770 38.275 39.000 0.075 0.000 1.118 116 F HN 0.098 nan 8.300 nan 0.000 0.579 117 S N -1.778 114.047 115.700 0.209 0.000 2.527 117 S HA 0.096 4.566 4.470 0.000 0.000 0.225 117 S C 0.653 175.358 174.600 0.174 0.000 1.046 117 S CA -0.109 58.200 58.200 0.182 0.000 0.929 117 S CB -0.695 62.611 63.200 0.176 0.000 0.851 117 S HN -0.117 nan 8.310 nan 0.000 0.565 118 V N 6.023 126.052 119.914 0.192 0.000 2.557 118 V HA 0.216 4.336 4.120 0.000 0.000 0.301 118 V C -2.016 174.165 176.094 0.145 0.000 1.026 118 V CA -1.189 61.218 62.300 0.178 0.000 1.137 118 V CB -0.238 31.715 31.823 0.218 0.000 0.917 118 V HN 0.471 nan 8.190 nan 0.000 0.484 119 P HA 0.174 nan 4.420 nan 0.000 0.276 119 P C -0.632 176.727 177.300 0.098 0.000 1.230 119 P CA -0.460 62.705 63.100 0.108 0.000 0.776 119 P CB 1.433 33.185 31.700 0.087 0.000 0.888 120 L N 3.414 124.697 121.223 0.100 0.000 2.350 120 L HA 0.307 4.647 4.340 0.000 0.000 0.275 120 L C 0.455 177.370 176.870 0.075 0.000 1.099 120 L CA -0.278 54.610 54.840 0.081 0.000 0.808 120 L CB 0.138 42.246 42.059 0.082 0.000 1.149 120 L HN 0.325 nan 8.230 nan 0.000 0.442 121 D N 2.764 123.199 120.400 0.058 0.000 2.581 121 D HA -0.147 4.493 4.640 0.000 0.000 0.238 121 D C 0.973 177.332 176.300 0.098 0.000 1.145 121 D CA 0.415 54.456 54.000 0.068 0.000 0.866 121 D CB 0.982 41.810 40.800 0.048 0.000 1.151 121 D HN 0.764 nan 8.370 nan 0.000 0.500 122 E N 3.252 123.494 120.200 0.070 0.000 2.049 122 E HA -0.242 4.108 4.350 0.000 0.000 0.198 122 E C 0.527 177.154 176.600 0.046 0.000 1.007 122 E CA 1.687 58.118 56.400 0.051 0.000 0.809 122 E CB -0.141 29.579 29.700 0.033 0.000 0.749 122 E HN 0.541 nan 8.360 nan 0.000 0.450 123 D N -0.979 119.458 120.400 0.062 0.000 2.488 123 D HA -0.075 4.565 4.640 0.000 0.000 0.260 123 D C 0.161 176.523 176.300 0.103 0.000 1.273 123 D CA 0.359 54.387 54.000 0.048 0.000 0.912 123 D CB -0.160 40.683 40.800 0.071 0.000 0.982 123 D HN 0.251 nan 8.370 nan 0.000 0.492 124 F N -0.421 119.457 119.950 -0.121 0.000 2.938 124 F HA 0.147 4.674 4.527 0.000 0.000 0.370 124 F C 1.790 177.456 175.800 -0.223 0.000 0.981 124 F CA -0.250 57.675 58.000 -0.125 0.000 1.108 124 F CB 0.370 39.370 39.000 -0.000 0.000 1.086 124 F HN -0.286 nan 8.300 nan 0.000 0.569 125 R N 1.257 121.725 120.500 -0.055 0.000 2.096 125 R HA -0.180 4.160 4.340 0.000 0.000 0.240 125 R C 1.899 178.055 176.300 -0.239 0.000 1.139 125 R CA 1.955 58.001 56.100 -0.090 0.000 0.952 125 R CB -0.454 29.836 30.300 -0.017 0.000 0.854 125 R HN 0.144 nan 8.270 nan 0.000 0.436 126 K N 0.387 120.573 120.400 -0.357 0.000 2.144 126 K HA -0.213 4.107 4.320 0.000 0.000 0.209 126 K C 1.708 178.021 176.600 -0.479 0.000 1.047 126 K CA 1.659 57.719 56.287 -0.380 0.000 0.927 126 K CB -0.784 31.439 32.500 -0.462 0.000 0.716 126 K HN 0.364 nan 8.250 nan 0.000 0.454 127 Y N 1.935 121.861 120.300 -0.623 0.000 2.584 127 Y HA -0.032 4.518 4.550 0.000 0.000 0.317 127 Y C 1.865 177.485 175.900 -0.467 0.000 1.208 127 Y CA 0.928 58.558 58.100 -0.783 0.000 1.299 127 Y CB -0.865 36.889 38.460 -1.177 0.000 1.047 127 Y HN 0.297 nan 8.280 nan 0.000 0.506 128 T N -3.915 110.567 114.554 -0.120 0.000 3.084 128 T HA 0.544 4.894 4.350 0.000 0.000 0.270 128 T C 0.819 175.696 174.700 0.295 0.000 1.008 128 T CA -0.023 62.151 62.100 0.123 0.000 0.900 128 T CB -0.360 68.586 68.868 0.131 0.000 1.084 128 T HN 0.162 nan 8.240 nan 0.000 0.538 129 A N 2.036 124.950 122.820 0.155 0.000 2.587 129 A HA 0.485 4.805 4.320 0.000 0.000 0.235 129 A C -0.037 177.690 177.584 0.239 0.000 1.044 129 A CA -0.079 52.037 52.037 0.132 0.000 0.754 129 A CB -0.700 18.361 19.000 0.102 0.000 0.968 129 A HN 0.873 nan 8.150 nan 0.000 0.509 130 F N -0.350 119.691 119.950 0.153 0.000 2.613 130 F HA 0.815 5.342 4.527 0.000 0.000 0.314 130 F C -0.440 175.413 175.800 0.088 0.000 1.075 130 F CA -0.932 57.121 58.000 0.089 0.000 0.945 130 F CB 1.422 40.452 39.000 0.050 0.000 1.310 130 F HN 0.305 nan 8.300 nan 0.000 0.467 131 T N 3.737 118.486 114.554 0.325 0.000 2.881 131 T HA 0.513 4.863 4.350 0.000 0.000 0.291 131 T C -0.416 174.395 174.700 0.186 0.000 0.990 131 T CA -0.392 61.825 62.100 0.195 0.000 0.976 131 T CB 1.088 70.003 68.868 0.079 0.000 0.970 131 T HN 0.597 nan 8.240 nan 0.000 0.438 132 I N 6.750 127.443 120.570 0.206 0.000 2.379 132 I HA 0.222 4.392 4.170 0.000 0.000 0.290 132 I C -1.542 174.608 176.117 0.054 0.000 1.063 132 I CA -2.004 59.366 61.300 0.118 0.000 1.351 132 I CB 0.829 38.910 38.000 0.134 0.000 1.410 132 I HN 0.329 nan 8.210 nan 0.000 0.505 133 P HA 0.051 nan 4.420 nan 0.000 0.271 133 P C -0.734 176.565 177.300 -0.002 0.000 1.244 133 P CA -0.253 62.847 63.100 0.001 0.000 0.793 133 P CB 0.935 32.627 31.700 -0.013 0.000 0.984 134 S N 0.086 115.784 115.700 -0.003 0.000 2.538 134 S HA 0.548 5.018 4.470 0.000 0.000 0.288 134 S C 0.329 174.924 174.600 -0.008 0.000 1.108 134 S CA -1.023 57.173 58.200 -0.006 0.000 0.971 134 S CB 0.605 63.803 63.200 -0.004 0.000 1.041 134 S HN 0.366 nan 8.310 nan 0.000 0.483 135 I N 1.484 122.048 120.570 -0.011 0.000 2.710 135 I HA 0.232 4.402 4.170 0.000 0.000 0.286 135 I C 1.205 177.318 176.117 -0.006 0.000 1.181 135 I CA 0.006 61.301 61.300 -0.009 0.000 1.430 135 I CB -0.495 37.498 38.000 -0.012 0.000 1.367 135 I HN 1.011 nan 8.210 nan 0.000 0.577 136 N N 3.820 122.517 118.700 -0.004 0.000 2.857 136 N HA -0.309 4.431 4.740 0.000 0.000 0.242 136 N C 0.010 175.519 175.510 -0.002 0.000 0.983 136 N CA 1.685 54.734 53.050 -0.002 0.000 0.934 136 N CB -0.882 37.603 38.487 -0.002 0.000 1.115 136 N HN 0.950 nan 8.380 nan 0.000 0.593 137 N N -0.886 117.813 118.700 -0.002 0.000 2.783 137 N HA -0.175 4.565 4.740 0.000 0.000 0.247 137 N C -0.544 174.964 175.510 -0.004 0.000 1.089 137 N CA 1.172 54.220 53.050 -0.002 0.000 0.690 137 N CB -1.522 36.965 38.487 -0.000 0.000 0.991 137 N HN 0.727 nan 8.380 nan 0.000 0.552 138 E N -0.555 119.642 120.200 -0.005 0.000 2.489 138 E HA 0.069 4.419 4.350 0.000 0.000 0.193 138 E C -0.151 176.444 176.600 -0.008 0.000 1.057 138 E CA 0.603 56.999 56.400 -0.006 0.000 0.866 138 E CB 0.406 30.102 29.700 -0.006 0.000 0.916 138 E HN 0.281 nan 8.360 nan 0.000 0.500 139 T N 0.818 115.367 114.554 -0.008 0.000 2.932 139 T HA 0.282 4.632 4.350 0.000 0.000 0.318 139 T C -2.732 171.962 174.700 -0.010 0.000 1.265 139 T CA -1.358 60.736 62.100 -0.010 0.000 1.036 139 T CB 2.077 70.939 68.868 -0.009 0.000 1.209 139 T HN -0.219 nan 8.240 nan 0.000 0.484 140 P HA 0.353 nan 4.420 nan 0.000 0.271 140 P C 0.349 177.641 177.300 -0.014 0.000 1.218 140 P CA -0.097 62.993 63.100 -0.017 0.000 0.780 140 P CB 0.396 32.080 31.700 -0.026 0.000 0.901 141 G N 2.379 111.174 108.800 -0.009 0.000 2.636 141 G HA2 0.276 4.236 3.960 0.000 0.000 0.246 141 G HA3 0.276 4.236 3.960 0.000 0.000 0.246 141 G C -0.384 174.515 174.900 -0.003 0.000 1.216 141 G CA -0.379 44.724 45.100 0.005 0.000 0.854 141 G HN 0.373 nan 8.290 nan 0.000 0.572 142 I N 0.713 121.303 120.570 0.034 0.000 2.342 142 I HA 0.343 4.513 4.170 0.000 0.000 0.291 142 I C 0.638 176.771 176.117 0.027 0.000 1.010 142 I CA -0.336 60.975 61.300 0.017 0.000 1.308 142 I CB 0.967 39.062 38.000 0.159 0.000 1.400 142 I HN 0.410 nan 8.210 nan 0.000 0.488 143 R N 5.672 126.083 120.500 -0.148 0.000 2.589 143 R HA 0.684 5.024 4.340 0.000 0.000 0.293 143 R C -1.354 174.723 176.300 -0.372 0.000 0.963 143 R CA -0.699 55.307 56.100 -0.157 0.000 0.905 143 R CB 2.058 32.281 30.300 -0.129 0.000 1.144 143 R HN 0.391 nan 8.270 nan 0.000 0.459 144 Y N -0.011 119.959 120.300 -0.550 0.000 2.669 144 Y HA 0.364 4.914 4.550 0.000 0.000 0.335 144 Y C -0.355 175.263 175.900 -0.469 0.000 1.116 144 Y CA -0.837 56.920 58.100 -0.571 0.000 1.081 144 Y CB 2.308 40.269 38.460 -0.830 0.000 1.297 144 Y HN 0.402 nan 8.280 nan 0.000 0.484 145 Q N 0.522 120.284 119.800 -0.064 0.000 2.268 145 Q HA 0.362 4.702 4.340 0.000 0.000 0.266 145 Q C -1.906 174.178 176.000 0.141 0.000 1.006 145 Q CA -0.747 55.081 55.803 0.043 0.000 0.824 145 Q CB 1.540 30.275 28.738 -0.005 0.000 1.306 145 Q HN 0.663 nan 8.270 nan 0.000 0.424 146 Y N 1.874 122.250 120.300 0.128 0.000 2.550 146 Y HA 0.048 4.598 4.550 0.000 0.000 0.343 146 Y C 1.058 177.019 175.900 0.103 0.000 1.245 146 Y CA 0.767 58.969 58.100 0.171 0.000 1.462 146 Y CB 0.638 39.225 38.460 0.211 0.000 1.340 146 Y HN 0.636 nan 8.280 nan 0.000 0.604 147 N N 0.706 119.521 118.700 0.191 0.000 2.194 147 N HA 0.199 4.939 4.740 0.000 0.000 0.231 147 N C -1.476 174.137 175.510 0.172 0.000 1.247 147 N CA 0.304 53.438 53.050 0.139 0.000 0.884 147 N CB 0.997 39.534 38.487 0.083 0.000 1.146 147 N HN 0.315 nan 8.380 nan 0.000 0.516 148 V N -2.408 117.661 119.914 0.258 0.000 3.242 148 V HA 0.455 4.575 4.120 0.000 0.000 0.298 148 V C 0.063 176.310 176.094 0.254 0.000 1.352 148 V CA -1.226 61.224 62.300 0.249 0.000 1.052 148 V CB 1.839 33.852 31.823 0.316 0.000 1.101 148 V HN -0.142 nan 8.190 nan 0.000 0.446 149 L N 2.438 123.744 121.223 0.137 0.000 2.667 149 L HA 0.178 4.518 4.340 0.000 0.000 0.278 149 L C -2.219 174.668 176.870 0.028 0.000 1.217 149 L CA -0.303 54.569 54.840 0.054 0.000 0.935 149 L CB 0.102 42.139 42.059 -0.037 0.000 1.193 149 L HN 0.503 nan 8.230 nan 0.000 0.493 150 P HA 0.156 nan 4.420 nan 0.000 0.281 150 P C 0.003 177.316 177.300 0.021 0.000 1.264 150 P CA -0.700 62.370 63.100 -0.050 0.000 0.824 150 P CB 0.812 32.207 31.700 -0.508 0.000 1.092 151 Q N 1.175 121.034 119.800 0.098 0.000 1.985 151 Q HA -0.121 4.219 4.340 0.000 0.000 0.207 151 Q C 1.903 178.060 176.000 0.261 0.000 0.996 151 Q CA 2.465 58.370 55.803 0.171 0.000 0.851 151 Q CB -1.426 27.445 28.738 0.223 0.000 0.921 151 Q HN 0.702 nan 8.270 nan 0.000 0.418 152 G N -1.177 107.845 108.800 0.369 0.000 3.262 152 G HA2 0.024 3.984 3.960 0.000 0.000 0.228 152 G HA3 0.024 3.984 3.960 0.000 0.000 0.228 152 G C -0.418 174.761 174.900 0.465 0.000 1.197 152 G CA -0.523 44.836 45.100 0.431 0.000 0.819 152 G HN 0.158 nan 8.290 nan 0.000 0.531 153 W N 1.392 122.716 121.300 0.041 0.000 2.218 153 W HA 0.356 5.016 4.660 0.000 0.000 0.326 153 W C 1.459 177.893 176.519 -0.142 0.000 1.276 153 W CA -1.417 55.813 57.345 -0.191 0.000 1.210 153 W CB 1.166 30.390 29.460 -0.393 0.000 1.143 153 W HN 0.013 nan 8.180 nan 0.000 0.563 154 K N 2.958 123.085 120.400 -0.454 0.000 2.097 154 K HA -0.116 4.204 4.320 0.000 0.000 0.206 154 K C 1.872 177.861 176.600 -1.019 0.000 1.049 154 K CA 1.838 57.799 56.287 -0.543 0.000 0.933 154 K CB -0.573 31.727 32.500 -0.334 0.000 0.717 154 K HN 0.763 nan 8.250 nan 0.000 0.442 155 G N 0.527 107.910 108.800 -2.362 0.000 2.418 155 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 155 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 155 G C 1.435 175.479 174.900 -1.426 0.000 1.158 155 G CA 0.987 44.461 45.100 -2.710 0.000 0.771 155 G HN 0.343 nan 8.290 nan 0.000 0.545 156 S N 1.775 117.048 115.700 -0.710 0.000 2.434 156 S HA -0.175 4.295 4.470 0.000 0.000 0.240 156 S C 0.583 174.746 174.600 -0.729 0.000 1.052 156 S CA 2.072 59.944 58.200 -0.547 0.000 1.198 156 S CB -1.196 61.561 63.200 -0.738 0.000 1.124 156 S HN 0.467 nan 8.310 nan 0.000 0.426 157 P HA -0.152 nan 4.420 nan 0.000 0.215 157 P C 1.364 178.534 177.300 -0.215 0.000 1.157 157 P CA 1.955 64.854 63.100 -0.335 0.000 0.874 157 P CB -0.185 31.395 31.700 -0.200 0.000 0.790 158 A N 0.147 122.714 122.820 -0.422 0.000 1.877 158 A HA -0.162 4.158 4.320 0.000 0.000 0.216 158 A C 2.516 179.895 177.584 -0.342 0.000 1.186 158 A CA 1.659 53.455 52.037 -0.402 0.000 0.620 158 A CB -1.639 16.965 19.000 -0.661 0.000 0.822 158 A HN 0.124 nan 8.150 nan 0.000 0.443 159 I N -1.943 118.359 120.570 -0.447 0.000 2.118 159 I HA -0.268 3.902 4.170 0.000 0.000 0.241 159 I C 2.219 178.303 176.117 -0.056 0.000 1.070 159 I CA 1.816 62.974 61.300 -0.237 0.000 1.327 159 I CB -0.271 37.607 38.000 -0.204 0.000 1.034 159 I HN 0.454 nan 8.210 nan 0.000 0.405 160 F N 1.345 121.201 119.950 -0.156 0.000 2.816 160 F HA -0.107 4.420 4.527 0.000 0.000 0.302 160 F C 2.201 177.994 175.800 -0.012 0.000 1.178 160 F CA 0.381 58.365 58.000 -0.026 0.000 1.421 160 F CB -0.217 38.842 39.000 0.099 0.000 1.114 160 F HN 0.045 nan 8.300 nan 0.000 0.573 161 Q N 0.415 120.197 119.800 -0.029 0.000 2.096 161 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 161 Q C 2.266 178.174 176.000 -0.153 0.000 0.993 161 Q CA 2.690 58.455 55.803 -0.063 0.000 0.862 161 Q CB -0.556 28.138 28.738 -0.074 0.000 0.915 161 Q HN 0.379 nan 8.270 nan 0.000 0.416 162 S N -0.426 115.163 115.700 -0.185 0.000 2.355 162 S HA -0.122 4.348 4.470 0.000 0.000 0.222 162 S C 2.049 176.480 174.600 -0.282 0.000 1.031 162 S CA 1.073 59.163 58.200 -0.183 0.000 0.993 162 S CB -0.435 62.685 63.200 -0.133 0.000 0.859 162 S HN 0.433 nan 8.310 nan 0.000 0.453 163 S N 1.655 117.057 115.700 -0.497 0.000 2.365 163 S HA -0.190 4.280 4.470 0.000 0.000 0.225 163 S C 1.912 176.173 174.600 -0.566 0.000 1.039 163 S CA 1.737 59.556 58.200 -0.635 0.000 1.033 163 S CB -0.412 62.111 63.200 -1.129 0.000 0.887 163 S HN 0.381 nan 8.310 nan 0.000 0.447 164 M N 2.199 121.388 119.600 -0.684 0.000 2.067 164 M HA -0.137 4.343 4.480 0.000 0.000 0.260 164 M C 2.326 178.583 176.300 -0.072 0.000 1.069 164 M CA 2.200 57.399 55.300 -0.167 0.000 1.117 164 M CB -1.297 31.346 32.600 0.071 0.000 1.334 164 M HN 0.497 nan 8.290 nan 0.000 0.407 165 T N -1.328 113.173 114.554 -0.087 0.000 2.699 165 T HA -0.193 4.157 4.350 0.000 0.000 0.268 165 T C 1.847 176.537 174.700 -0.017 0.000 1.036 165 T CA 1.506 63.587 62.100 -0.031 0.000 1.147 165 T CB -0.649 68.199 68.868 -0.034 0.000 0.862 165 T HN 0.287 nan 8.240 nan 0.000 0.446 166 K N 1.495 121.865 120.400 -0.050 0.000 2.057 166 K HA 0.108 4.428 4.320 0.000 0.000 0.207 166 K C 2.368 178.978 176.600 0.015 0.000 1.049 166 K CA 1.102 57.375 56.287 -0.023 0.000 0.931 166 K CB -0.849 31.622 32.500 -0.049 0.000 0.714 166 K HN 0.488 nan 8.250 nan 0.000 0.440 167 I N 0.963 121.539 120.570 0.010 0.000 2.208 167 I HA -0.271 3.899 4.170 0.000 0.000 0.245 167 I C 2.281 178.478 176.117 0.133 0.000 1.097 167 I CA 1.225 62.565 61.300 0.066 0.000 1.363 167 I CB -0.268 37.775 38.000 0.072 0.000 1.051 167 I HN 0.029 nan 8.210 nan 0.000 0.413 168 L N -0.094 121.193 121.223 0.106 0.000 2.202 168 L HA -0.097 4.243 4.340 0.000 0.000 0.205 168 L C 2.491 179.467 176.870 0.178 0.000 1.083 168 L CA 0.674 55.597 54.840 0.139 0.000 0.790 168 L CB -0.655 41.460 42.059 0.094 0.000 0.942 168 L HN 0.273 nan 8.230 nan 0.000 0.452 169 E N 0.900 121.171 120.200 0.119 0.000 2.196 169 E HA -0.310 4.040 4.350 0.000 0.000 0.222 169 E C -0.632 176.040 176.600 0.121 0.000 1.072 169 E CA 2.481 58.940 56.400 0.098 0.000 0.902 169 E CB -0.802 28.934 29.700 0.061 0.000 0.780 169 E HN 0.292 nan 8.360 nan 0.000 0.467 170 P HA -0.161 nan 4.420 nan 0.000 0.210 170 P C 1.252 178.679 177.300 0.212 0.000 1.189 170 P CA 1.623 64.838 63.100 0.191 0.000 0.920 170 P CB -0.328 31.529 31.700 0.262 0.000 0.782 171 F N 0.720 120.744 119.950 0.123 0.000 2.202 171 F HA -0.212 4.315 4.527 0.000 0.000 0.301 171 F C 1.743 177.506 175.800 -0.062 0.000 1.082 171 F CA 1.659 59.601 58.000 -0.097 0.000 1.313 171 F CB -0.362 38.302 39.000 -0.560 0.000 1.024 171 F HN -0.202 nan 8.300 nan 0.000 0.495 172 K N 0.218 120.714 120.400 0.160 0.000 2.031 172 K HA -0.111 4.209 4.320 0.000 0.000 0.205 172 K C 1.927 178.502 176.600 -0.042 0.000 1.049 172 K CA 1.538 57.864 56.287 0.064 0.000 0.939 172 K CB -0.207 32.360 32.500 0.112 0.000 0.717 172 K HN 0.230 nan 8.250 nan 0.000 0.438 173 K N 1.058 121.452 120.400 -0.009 0.000 2.365 173 K HA -0.135 4.185 4.320 0.000 0.000 0.199 173 K C 2.118 178.680 176.600 -0.063 0.000 1.045 173 K CA 0.731 57.003 56.287 -0.024 0.000 0.962 173 K CB 0.107 32.611 32.500 0.006 0.000 0.759 173 K HN 0.206 nan 8.250 nan 0.000 0.469 174 Q N 0.933 120.669 119.800 -0.108 0.000 2.245 174 Q HA -0.025 4.315 4.340 0.000 0.000 0.201 174 Q C -0.167 175.682 176.000 -0.251 0.000 0.955 174 Q CA 0.771 56.480 55.803 -0.157 0.000 0.870 174 Q CB 0.478 29.118 28.738 -0.164 0.000 0.945 174 Q HN 0.221 nan 8.270 nan 0.000 0.461 175 N N 0.625 119.126 118.700 -0.332 0.000 2.752 175 N HA 0.169 4.909 4.740 0.000 0.000 0.260 175 N C -2.525 172.872 175.510 -0.189 0.000 1.562 175 N CA -0.954 51.909 53.050 -0.311 0.000 0.788 175 N CB 1.670 39.848 38.487 -0.515 0.000 1.192 175 N HN 0.057 nan 8.380 nan 0.000 0.503 176 P HA -0.156 nan 4.420 nan 0.000 0.224 176 P C -0.491 176.776 177.300 -0.055 0.000 1.138 176 P CA 1.534 64.593 63.100 -0.069 0.000 0.780 176 P CB 0.005 31.672 31.700 -0.054 0.000 0.755 177 D N -1.335 119.024 120.400 -0.068 0.000 2.735 177 D HA 0.233 4.873 4.640 0.000 0.000 0.291 177 D C -0.479 175.788 176.300 -0.054 0.000 1.205 177 D CA -0.148 53.821 54.000 -0.052 0.000 0.777 177 D CB -0.477 40.294 40.800 -0.048 0.000 1.234 177 D HN 0.084 nan 8.370 nan 0.000 0.520 178 I N 0.744 121.295 120.570 -0.032 0.000 2.563 178 I HA 0.174 4.344 4.170 0.000 0.000 0.285 178 I C -0.509 175.632 176.117 0.040 0.000 1.123 178 I CA -1.062 60.236 61.300 -0.004 0.000 1.059 178 I CB 2.471 40.495 38.000 0.039 0.000 1.229 178 I HN -0.095 nan 8.210 nan 0.000 0.442 179 V N 7.375 127.306 119.914 0.028 0.000 2.555 179 V HA 0.304 4.424 4.120 0.000 0.000 0.286 179 V C 0.187 176.343 176.094 0.104 0.000 1.044 179 V CA 0.185 62.515 62.300 0.051 0.000 1.026 179 V CB 1.327 33.161 31.823 0.019 0.000 0.981 179 V HN 0.422 nan 8.190 nan 0.000 0.480 180 I N 5.685 126.331 120.570 0.127 0.000 2.439 180 I HA 0.332 4.502 4.170 0.000 0.000 0.283 180 I C -1.263 174.980 176.117 0.209 0.000 1.023 180 I CA -0.624 60.775 61.300 0.165 0.000 1.100 180 I CB 1.456 39.540 38.000 0.139 0.000 1.238 180 I HN 0.566 nan 8.210 nan 0.000 0.445 181 Y N 6.613 126.978 120.300 0.109 0.000 2.328 181 Y HA 0.390 4.940 4.550 0.000 0.000 0.337 181 Y C -0.309 175.724 175.900 0.220 0.000 0.966 181 Y CA -0.601 57.552 58.100 0.089 0.000 1.136 181 Y CB 1.353 39.800 38.460 -0.022 0.000 1.170 181 Y HN 0.527 nan 8.280 nan 0.000 0.470 182 Q N 5.647 125.248 119.800 -0.331 0.000 2.257 182 Q HA 0.312 4.652 4.340 0.000 0.000 0.255 182 Q C -2.137 173.576 176.000 -0.478 0.000 0.920 182 Q CA -0.803 54.884 55.803 -0.194 0.000 0.927 182 Q CB 1.159 29.867 28.738 -0.049 0.000 1.229 182 Q HN 0.790 nan 8.270 nan 0.000 0.433 183 Y N 6.597 126.783 120.300 -0.190 0.000 2.331 183 Y HA 0.240 4.790 4.550 0.000 0.000 0.326 183 Y C 0.027 176.034 175.900 0.179 0.000 1.020 183 Y CA -0.542 57.509 58.100 -0.081 0.000 1.136 183 Y CB 0.774 39.249 38.460 0.025 0.000 1.157 183 Y HN 0.920 nan 8.280 nan 0.000 0.444 184 M N 1.889 121.333 119.600 -0.260 0.000 7.319 184 M HA -0.393 4.087 4.480 0.000 0.000 0.297 184 M C 0.306 176.755 176.300 0.248 0.000 0.480 184 M CA 2.436 57.753 55.300 0.028 0.000 1.311 184 M CB -1.543 31.217 32.600 0.266 0.000 0.421 184 M HN 0.763 nan 8.290 nan 0.000 0.598 185 D N 0.510 121.108 120.400 0.331 0.000 2.369 185 D HA 0.216 4.856 4.640 0.000 0.000 0.211 185 D C -0.129 176.253 176.300 0.137 0.000 1.077 185 D CA 0.282 54.427 54.000 0.242 0.000 0.842 185 D CB 0.137 41.055 40.800 0.197 0.000 0.947 185 D HN 0.378 nan 8.370 nan 0.000 0.509 186 D N 0.365 120.916 120.400 0.253 0.000 2.332 186 D HA 0.393 5.034 4.640 0.000 0.000 0.252 186 D C -0.385 176.021 176.300 0.176 0.000 1.050 186 D CA -0.536 53.574 54.000 0.184 0.000 0.970 186 D CB 1.954 42.926 40.800 0.287 0.000 1.141 186 D HN -0.148 nan 8.370 nan 0.000 0.485 187 L N 1.649 122.901 121.223 0.048 0.000 2.415 187 L HA 0.252 4.592 4.340 0.000 0.000 0.268 187 L C -1.689 175.210 176.870 0.048 0.000 0.984 187 L CA -0.595 54.302 54.840 0.094 0.000 0.853 187 L CB 0.744 42.815 42.059 0.021 0.000 1.215 187 L HN 0.212 nan 8.230 nan 0.000 0.419 188 Y N 4.542 124.934 120.300 0.153 0.000 2.556 188 Y HA 0.377 4.927 4.550 0.000 0.000 0.352 188 Y C 0.176 176.165 175.900 0.149 0.000 1.006 188 Y CA -0.486 57.724 58.100 0.183 0.000 1.277 188 Y CB 0.775 39.398 38.460 0.272 0.000 1.136 188 Y HN 0.217 nan 8.280 nan 0.000 0.523 189 V N 3.998 124.024 119.914 0.186 0.000 2.334 189 V HA 0.564 4.684 4.120 0.000 0.000 0.267 189 V C 0.628 176.823 176.094 0.168 0.000 1.040 189 V CA -0.639 61.761 62.300 0.166 0.000 0.866 189 V CB 0.722 32.628 31.823 0.137 0.000 1.019 189 V HN 0.867 nan 8.190 nan 0.000 0.468 190 G N 3.433 112.296 108.800 0.104 0.000 2.420 190 G HA2 0.770 4.730 3.960 0.000 0.000 0.331 190 G HA3 0.770 4.730 3.960 0.000 0.000 0.331 190 G C -0.404 174.426 174.900 -0.116 0.000 1.168 190 G CA -0.085 45.013 45.100 -0.004 0.000 0.936 190 G HN 0.879 nan 8.290 nan 0.000 0.479 191 S N -0.542 114.980 115.700 -0.296 0.000 2.688 191 S HA 0.542 5.012 4.470 0.000 0.000 0.275 191 S C -0.806 173.602 174.600 -0.320 0.000 1.175 191 S CA -0.783 57.221 58.200 -0.327 0.000 0.818 191 S CB 2.221 65.131 63.200 -0.483 0.000 1.157 191 S HN 0.411 nan 8.310 nan 0.000 0.482 192 D N 0.157 120.420 120.400 -0.227 0.000 2.527 192 D HA 0.282 4.922 4.640 0.000 0.000 0.224 192 D C 0.205 176.431 176.300 -0.125 0.000 1.217 192 D CA 0.005 53.905 54.000 -0.167 0.000 0.819 192 D CB 0.477 41.210 40.800 -0.111 0.000 1.061 192 D HN 0.386 nan 8.370 nan 0.000 0.515 193 L N 1.403 122.544 121.223 -0.138 0.000 2.476 193 L HA 0.097 4.437 4.340 0.000 0.000 0.264 193 L C 1.131 177.994 176.870 -0.011 0.000 1.224 193 L CA 0.084 54.888 54.840 -0.059 0.000 0.821 193 L CB 0.410 42.448 42.059 -0.035 0.000 1.101 193 L HN -0.029 nan 8.230 nan 0.000 0.488 194 E N 0.440 120.654 120.200 0.024 0.000 2.404 194 E HA 0.004 4.354 4.350 0.000 0.000 0.261 194 E C 1.049 177.710 176.600 0.102 0.000 1.074 194 E CA -0.273 56.157 56.400 0.051 0.000 0.917 194 E CB 0.781 30.505 29.700 0.040 0.000 0.965 194 E HN 0.440 nan 8.360 nan 0.000 0.433 195 I N 3.092 123.734 120.570 0.121 0.000 2.143 195 I HA -0.346 3.824 4.170 0.000 0.000 0.245 195 I C 2.102 178.284 176.117 0.108 0.000 1.068 195 I CA 1.768 63.158 61.300 0.149 0.000 1.326 195 I CB -0.668 37.401 38.000 0.115 0.000 1.028 195 I HN 0.798 nan 8.210 nan 0.000 0.412 196 G N -0.427 108.415 108.800 0.071 0.000 2.414 196 G HA2 -0.292 3.668 3.960 0.000 0.000 0.215 196 G HA3 -0.292 3.668 3.960 0.000 0.000 0.215 196 G C 1.543 176.483 174.900 0.066 0.000 1.188 196 G CA 0.611 45.741 45.100 0.050 0.000 0.783 196 G HN 0.440 nan 8.290 nan 0.000 0.537 197 Q N -0.546 119.298 119.800 0.074 0.000 2.437 197 Q HA -0.095 4.245 4.340 0.000 0.000 0.210 197 Q C 1.940 178.017 176.000 0.128 0.000 0.972 197 Q CA 0.974 56.822 55.803 0.075 0.000 0.903 197 Q CB -0.207 28.560 28.738 0.048 0.000 0.967 197 Q HN 0.860 nan 8.270 nan 0.000 0.486 198 H N -0.198 118.885 119.070 0.022 0.000 2.294 198 H HA -0.009 4.547 4.556 0.000 0.000 0.306 198 H C 1.945 177.297 175.328 0.040 0.000 1.065 198 H CA 0.960 57.024 56.048 0.027 0.000 1.343 198 H CB 0.255 30.029 29.762 0.019 0.000 1.396 198 H HN 0.136 nan 8.280 nan 0.000 0.506 199 R N 0.119 120.641 120.500 0.037 0.000 2.133 199 R HA -0.166 4.174 4.340 0.000 0.000 0.247 199 R C 2.617 178.932 176.300 0.025 0.000 1.151 199 R CA 2.093 58.154 56.100 -0.066 0.000 0.971 199 R CB -0.637 29.623 30.300 -0.068 0.000 0.866 199 R HN 0.585 nan 8.270 nan 0.000 0.447 200 T N 0.095 114.689 114.554 0.067 0.000 2.622 200 T HA -0.162 4.188 4.350 0.000 0.000 0.266 200 T C 1.737 176.515 174.700 0.131 0.000 1.047 200 T CA 0.969 63.117 62.100 0.079 0.000 1.159 200 T CB -0.151 68.761 68.868 0.074 0.000 0.863 200 T HN 0.051 nan 8.240 nan 0.000 0.422 201 K N 1.367 121.876 120.400 0.182 0.000 2.089 201 K HA 0.002 4.322 4.320 0.000 0.000 0.210 201 K C 2.353 179.153 176.600 0.333 0.000 1.048 201 K CA 1.338 57.812 56.287 0.311 0.000 0.926 201 K CB -0.942 31.727 32.500 0.282 0.000 0.714 201 K HN 0.504 nan 8.250 nan 0.000 0.448 202 I N 1.459 122.137 120.570 0.181 0.000 2.179 202 I HA -0.255 3.915 4.170 0.000 0.000 0.242 202 I C 2.285 178.385 176.117 -0.029 0.000 1.088 202 I CA 1.246 62.568 61.300 0.036 0.000 1.357 202 I CB -0.215 37.766 38.000 -0.031 0.000 1.051 202 I HN 0.163 nan 8.210 nan 0.000 0.409 203 E N 0.776 120.986 120.200 0.016 0.000 2.110 203 E HA -0.232 4.118 4.350 0.000 0.000 0.193 203 E C 1.988 178.611 176.600 0.038 0.000 0.988 203 E CA 1.230 57.638 56.400 0.013 0.000 0.804 203 E CB -0.259 29.458 29.700 0.028 0.000 0.745 203 E HN 0.601 nan 8.360 nan 0.000 0.458 204 E N 0.792 121.062 120.200 0.117 0.000 2.072 204 E HA -0.102 4.248 4.350 0.000 0.000 0.191 204 E C 2.291 178.858 176.600 -0.056 0.000 0.985 204 E CA 0.427 56.957 56.400 0.215 0.000 0.801 204 E CB -0.157 29.834 29.700 0.486 0.000 0.750 204 E HN 0.158 nan 8.360 nan 0.000 0.452 205 L N 0.972 121.857 121.223 -0.564 0.000 2.141 205 L HA -0.155 4.185 4.340 0.000 0.000 0.209 205 L C 2.618 179.226 176.870 -0.438 0.000 1.094 205 L CA 1.025 55.119 54.840 -1.244 0.000 0.763 205 L CB -0.026 41.272 42.059 -1.269 0.000 0.908 205 L HN 0.028 nan 8.230 nan 0.000 0.437 206 R N -0.826 119.549 120.500 -0.209 0.000 2.090 206 R HA -0.145 4.195 4.340 0.000 0.000 0.228 206 R C 2.289 178.580 176.300 -0.014 0.000 1.110 206 R CA 1.265 57.310 56.100 -0.092 0.000 0.973 206 R CB -0.004 30.257 30.300 -0.065 0.000 0.869 206 R HN 0.500 nan 8.270 nan 0.000 0.440 207 Q N -0.841 118.986 119.800 0.045 0.000 2.016 207 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 207 Q C 1.945 178.003 176.000 0.096 0.000 0.978 207 Q CA 1.532 57.380 55.803 0.076 0.000 0.833 207 Q CB -0.239 28.563 28.738 0.107 0.000 0.895 207 Q HN 0.611 nan 8.270 nan 0.000 0.427 208 H N 0.576 119.621 119.070 -0.041 0.000 2.267 208 H HA -0.210 4.346 4.556 0.000 0.000 0.291 208 H C 2.239 177.548 175.328 -0.031 0.000 1.094 208 H CA 1.552 57.582 56.048 -0.030 0.000 1.227 208 H CB -0.177 29.547 29.762 -0.064 0.000 1.351 208 H HN 0.232 nan 8.280 nan 0.000 0.483 209 L N 0.428 121.701 121.223 0.082 0.000 2.201 209 L HA -0.147 4.193 4.340 0.000 0.000 0.212 209 L C 2.325 179.207 176.870 0.021 0.000 1.105 209 L CA 0.186 55.045 54.840 0.033 0.000 0.775 209 L CB -0.231 41.818 42.059 -0.018 0.000 0.913 209 L HN 0.165 nan 8.230 nan 0.000 0.440 210 L N -0.019 121.214 121.223 0.017 0.000 2.622 210 L HA 0.032 4.372 4.340 0.000 0.000 0.233 210 L C 1.334 178.211 176.870 0.012 0.000 1.156 210 L CA 0.842 55.688 54.840 0.009 0.000 0.866 210 L CB -0.520 41.543 42.059 0.007 0.000 0.980 210 L HN 0.082 nan 8.230 nan 0.000 0.448 236 P HA -0.176 nan 4.420 nan 0.000 0.216 236 P C 0.939 177.902 177.300 -0.563 0.000 1.150 236 P CA 1.581 64.168 63.100 -0.855 0.000 0.837 236 P CB 0.477 32.034 31.700 -0.238 0.000 0.786 237 D N 0.503 120.716 120.400 -0.311 0.000 2.393 237 D HA -0.182 4.458 4.640 0.000 0.000 0.220 237 D C 1.388 177.620 176.300 -0.113 0.000 0.974 237 D CA 1.175 55.081 54.000 -0.157 0.000 0.931 237 D CB -0.732 40.002 40.800 -0.111 0.000 0.889 237 D HN 0.310 nan 8.370 nan 0.000 0.512 238 K N -0.955 119.323 120.400 -0.204 0.000 2.354 238 K HA 0.099 4.419 4.320 0.000 0.000 0.194 238 K C 0.338 177.024 176.600 0.144 0.000 1.038 238 K CA -0.362 55.892 56.287 -0.054 0.000 1.052 238 K CB 0.143 32.595 32.500 -0.079 0.000 0.861 238 K HN 0.189 nan 8.250 nan 0.000 0.535 239 W N 2.290 123.634 121.300 0.073 0.000 2.293 239 W HA -0.033 4.627 4.660 0.000 0.000 0.342 239 W C 0.196 176.744 176.519 0.049 0.000 1.274 239 W CA -0.200 57.187 57.345 0.070 0.000 1.290 239 W CB 0.461 29.954 29.460 0.055 0.000 1.176 239 W HN -0.132 nan 8.180 nan 0.000 0.570 240 T N 1.568 116.298 114.554 0.293 0.000 2.916 240 T HA 0.355 4.705 4.350 0.000 0.000 0.305 240 T C -0.384 174.365 174.700 0.082 0.000 1.119 240 T CA -0.872 61.324 62.100 0.159 0.000 1.008 240 T CB 1.625 70.574 68.868 0.135 0.000 1.129 240 T HN 0.083 nan 8.240 nan 0.000 0.480 241 V N 2.200 122.149 119.914 0.058 0.000 3.036 241 V HA 0.344 4.464 4.120 0.000 0.000 0.308 241 V C 0.084 176.184 176.094 0.009 0.000 1.070 241 V CA -0.892 61.417 62.300 0.016 0.000 1.056 241 V CB 1.236 33.082 31.823 0.037 0.000 1.084 241 V HN 0.715 nan 8.190 nan 0.000 0.471 242 Q N 2.038 121.829 119.800 -0.016 0.000 2.377 242 Q HA 0.331 4.671 4.340 0.000 0.000 0.249 242 Q C -2.402 173.624 176.000 0.043 0.000 1.005 242 Q CA -1.626 54.178 55.803 0.002 0.000 0.912 242 Q CB 0.856 29.576 28.738 -0.030 0.000 1.223 242 Q HN 0.476 nan 8.270 nan 0.000 0.459 243 P HA 0.253 nan 4.420 nan 0.000 0.284 243 P C -0.115 177.220 177.300 0.058 0.000 1.343 243 P CA -0.224 62.911 63.100 0.059 0.000 0.826 243 P CB 0.451 32.179 31.700 0.046 0.000 0.956 244 I N 3.716 124.332 120.570 0.077 0.000 2.683 244 I HA 0.107 4.277 4.170 0.000 0.000 0.286 244 I C 0.682 176.822 176.117 0.038 0.000 1.175 244 I CA 0.128 61.476 61.300 0.080 0.000 1.429 244 I CB 0.328 38.405 38.000 0.127 0.000 1.371 244 I HN 0.139 nan 8.210 nan 0.000 0.569 245 V N 5.365 125.307 119.914 0.047 0.000 2.925 245 V HA 0.573 4.693 4.120 0.000 0.000 0.311 245 V C -0.490 175.636 176.094 0.054 0.000 1.104 245 V CA -1.025 61.297 62.300 0.037 0.000 0.954 245 V CB 1.827 33.669 31.823 0.033 0.000 1.022 245 V HN 0.532 nan 8.190 nan 0.000 0.427 246 L N 2.725 123.986 121.223 0.062 0.000 2.421 246 L HA 0.569 4.909 4.340 0.000 0.000 0.263 246 L C -1.872 175.059 176.870 0.101 0.000 1.122 246 L CA -1.541 53.359 54.840 0.099 0.000 0.804 246 L CB 0.620 42.751 42.059 0.120 0.000 1.150 246 L HN 0.483 nan 8.230 nan 0.000 0.457 247 P HA 0.056 nan 4.420 nan 0.000 0.272 247 P C -1.160 176.171 177.300 0.051 0.000 1.254 247 P CA -0.274 62.846 63.100 0.033 0.000 0.795 247 P CB 0.390 32.056 31.700 -0.057 0.000 1.022 248 E N 0.858 121.037 120.200 -0.034 0.000 2.103 248 E HA 0.255 4.605 4.350 0.000 0.000 0.254 248 E C -0.398 176.119 176.600 -0.138 0.000 0.940 248 E CA -0.407 55.983 56.400 -0.016 0.000 0.771 248 E CB 0.705 30.392 29.700 -0.021 0.000 1.153 248 E HN 0.258 nan 8.360 nan 0.000 0.428 249 K N 1.380 121.669 120.400 -0.185 0.000 2.313 249 K HA 0.336 4.656 4.320 0.000 0.000 0.235 249 K C 0.141 176.617 176.600 -0.206 0.000 1.035 249 K CA -0.575 55.376 56.287 -0.560 0.000 0.868 249 K CB 1.434 32.822 32.500 -1.853 0.000 1.232 249 K HN 0.411 nan 8.250 nan 0.000 0.459 250 D N -1.710 118.513 120.400 -0.295 0.000 1.927 250 D HA -0.045 4.595 4.640 0.000 0.000 0.390 250 D C 0.092 176.393 176.300 0.003 0.000 1.045 250 D CA -0.052 53.962 54.000 0.024 0.000 0.947 250 D CB 0.043 40.847 40.800 0.006 0.000 1.818 250 D HN 0.198 nan 8.370 nan 0.000 0.543 251 S N 1.024 116.627 115.700 -0.161 0.000 2.930 251 S HA 0.116 4.586 4.470 0.000 0.000 0.257 251 S C -0.485 174.073 174.600 -0.070 0.000 1.208 251 S CA -0.480 57.664 58.200 -0.094 0.000 1.233 251 S CB -1.219 61.905 63.200 -0.126 0.000 0.900 251 S HN 0.223 nan 8.310 nan 0.000 0.472 252 W N 3.451 124.749 121.300 -0.003 0.000 2.745 252 W HA 0.117 4.777 4.660 0.000 0.000 0.370 252 W C 1.496 178.013 176.519 -0.003 0.000 1.274 252 W CA -0.495 56.848 57.345 -0.003 0.000 1.502 252 W CB -0.422 29.037 29.460 -0.002 0.000 1.589 252 W HN 0.250 nan 8.180 nan 0.000 0.482 253 T N -1.365 113.319 114.554 0.216 0.000 2.753 253 T HA 0.140 4.490 4.350 0.000 0.000 0.309 253 T C 1.102 175.893 174.700 0.151 0.000 1.043 253 T CA -0.526 61.655 62.100 0.135 0.000 0.964 253 T CB 0.730 69.643 68.868 0.075 0.000 1.206 253 T HN 0.109 nan 8.240 nan 0.000 0.528 254 V N 2.487 122.456 119.914 0.092 0.000 2.255 254 V HA -0.133 3.987 4.120 0.000 0.000 0.243 254 V C 2.891 179.035 176.094 0.082 0.000 1.038 254 V CA 2.158 64.501 62.300 0.071 0.000 1.008 254 V CB -1.373 30.476 31.823 0.043 0.000 0.645 254 V HN 1.005 nan 8.190 nan 0.000 0.449 255 N N 0.248 118.991 118.700 0.071 0.000 2.381 255 N HA -0.192 4.548 4.740 0.000 0.000 0.182 255 N C 1.231 176.808 175.510 0.111 0.000 1.025 255 N CA 1.683 54.774 53.050 0.069 0.000 0.888 255 N CB -0.710 37.802 38.487 0.042 0.000 0.965 255 N HN 0.407 nan 8.380 nan 0.000 0.438 256 D N 0.634 121.130 120.400 0.160 0.000 2.149 256 D HA -0.070 4.570 4.640 0.000 0.000 0.198 256 D C 1.906 178.458 176.300 0.421 0.000 0.990 256 D CA 0.868 55.023 54.000 0.259 0.000 0.839 256 D CB -0.061 40.898 40.800 0.266 0.000 0.948 256 D HN 0.435 nan 8.370 nan 0.000 0.460 257 I N 0.428 121.176 120.570 0.297 0.000 2.406 257 I HA -0.187 3.983 4.170 0.000 0.000 0.249 257 I C 2.365 178.525 176.117 0.072 0.000 1.122 257 I CA 0.575 61.943 61.300 0.113 0.000 1.431 257 I CB -0.204 37.789 38.000 -0.012 0.000 1.087 257 I HN -0.065 nan 8.210 nan 0.000 0.424 258 Q N 1.096 120.939 119.800 0.073 0.000 2.096 258 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 258 Q C 2.164 178.197 176.000 0.055 0.000 0.982 258 Q CA 1.808 57.639 55.803 0.047 0.000 0.850 258 Q CB -0.257 28.504 28.738 0.039 0.000 0.901 258 Q HN 0.437 nan 8.270 nan 0.000 0.422 259 K N 0.930 121.378 120.400 0.079 0.000 1.971 259 K HA -0.252 4.068 4.320 0.000 0.000 0.221 259 K C 2.100 178.751 176.600 0.084 0.000 1.050 259 K CA 1.578 57.909 56.287 0.074 0.000 0.967 259 K CB -0.426 32.132 32.500 0.096 0.000 0.733 259 K HN 0.127 nan 8.250 nan 0.000 0.445 260 L N 1.577 122.881 121.223 0.135 0.000 2.010 260 L HA -0.239 4.101 4.340 0.000 0.000 0.219 260 L C 2.275 179.184 176.870 0.065 0.000 1.077 260 L CA 1.751 56.663 54.840 0.120 0.000 0.773 260 L CB -0.691 41.443 42.059 0.125 0.000 0.892 260 L HN 0.243 nan 8.230 nan 0.000 0.436 261 V N 0.068 120.004 119.914 0.037 0.000 2.252 261 V HA -0.299 3.821 4.120 0.000 0.000 0.249 261 V C 2.628 178.751 176.094 0.049 0.000 1.056 261 V CA 2.040 64.354 62.300 0.024 0.000 1.022 261 V CB -1.721 30.107 31.823 0.008 0.000 0.641 261 V HN 0.685 nan 8.190 nan 0.000 0.445 262 G N -0.242 108.587 108.800 0.049 0.000 2.446 262 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 262 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 262 G C 1.623 176.580 174.900 0.094 0.000 1.168 262 G CA 1.148 46.281 45.100 0.055 0.000 0.771 262 G HN 0.514 nan 8.290 nan 0.000 0.551 263 K N 0.099 120.553 120.400 0.090 0.000 1.985 263 K HA 0.044 4.364 4.320 0.000 0.000 0.210 263 K C 2.500 179.281 176.600 0.302 0.000 1.047 263 K CA 1.077 57.460 56.287 0.160 0.000 0.932 263 K CB -0.494 32.070 32.500 0.106 0.000 0.716 263 K HN 0.245 nan 8.250 nan 0.000 0.439 264 L N 1.449 122.781 121.223 0.182 0.000 2.261 264 L HA -0.227 4.113 4.340 0.000 0.000 0.216 264 L C 2.267 179.215 176.870 0.131 0.000 1.114 264 L CA 0.881 55.804 54.840 0.139 0.000 0.777 264 L CB -0.673 41.423 42.059 0.062 0.000 0.910 264 L HN 0.309 nan 8.230 nan 0.000 0.440 265 N N 0.142 118.928 118.700 0.142 0.000 2.051 265 N HA -0.270 4.470 4.740 0.000 0.000 0.192 265 N C 1.737 177.345 175.510 0.163 0.000 1.049 265 N CA 1.645 54.763 53.050 0.113 0.000 0.845 265 N CB -0.423 38.126 38.487 0.103 0.000 1.031 265 N HN 0.397 nan 8.380 nan 0.000 0.425 266 W N 1.166 122.468 121.300 0.004 0.000 2.342 266 W HA -0.044 4.616 4.660 0.000 0.000 0.297 266 W C 1.983 178.520 176.519 0.030 0.000 1.213 266 W CA 1.769 59.120 57.345 0.010 0.000 1.251 266 W CB -0.419 29.073 29.460 0.054 0.000 1.136 266 W HN 0.165 nan 8.180 nan 0.000 0.526 267 A N 0.620 123.553 122.820 0.189 0.000 2.070 267 A HA -0.231 4.089 4.320 0.000 0.000 0.220 267 A C 2.116 179.637 177.584 -0.106 0.000 1.159 267 A CA 2.309 54.263 52.037 -0.137 0.000 0.656 267 A CB -1.428 17.669 19.000 0.162 0.000 0.800 267 A HN 0.486 nan 8.150 nan 0.000 0.453 268 S N -0.215 115.436 115.700 -0.083 0.000 2.399 268 S HA -0.256 4.214 4.470 0.000 0.000 0.231 268 S C 1.795 176.261 174.600 -0.224 0.000 1.022 268 S CA 1.304 59.453 58.200 -0.086 0.000 0.983 268 S CB -0.626 62.533 63.200 -0.070 0.000 0.803 268 S HN 0.701 nan 8.310 nan 0.000 0.480 269 Q N 0.428 119.973 119.800 -0.425 0.000 2.297 269 Q HA 0.027 4.367 4.340 0.000 0.000 0.208 269 Q C 1.910 177.530 176.000 -0.633 0.000 0.981 269 Q CA 1.481 56.857 55.803 -0.713 0.000 0.876 269 Q CB -0.399 27.535 28.738 -1.339 0.000 0.921 269 Q HN 0.688 nan 8.270 nan 0.000 0.446 270 I N -1.711 118.578 120.570 -0.468 0.000 2.729 270 I HA -0.059 4.111 4.170 0.000 0.000 0.256 270 I C -0.106 175.696 176.117 -0.526 0.000 1.115 270 I CA 0.298 61.315 61.300 -0.472 0.000 1.446 270 I CB 0.521 38.175 38.000 -0.576 0.000 1.176 270 I HN 0.013 nan 8.210 nan 0.000 0.446 271 Y N 2.187 122.373 120.300 -0.189 0.000 2.555 271 Y HA 0.312 4.862 4.550 0.000 0.000 0.326 271 Y C -1.728 174.099 175.900 -0.122 0.000 0.984 271 Y CA -2.946 55.080 58.100 -0.124 0.000 1.298 271 Y CB -0.010 38.401 38.460 -0.083 0.000 1.094 271 Y HN -0.041 nan 8.280 nan 0.000 0.500 272 P HA -0.163 nan 4.420 nan 0.000 0.224 272 P C 1.191 178.487 177.300 -0.007 0.000 1.142 272 P CA 1.504 64.579 63.100 -0.042 0.000 0.778 272 P CB 0.357 32.014 31.700 -0.071 0.000 0.764 273 G N 0.025 108.843 108.800 0.031 0.000 2.494 273 G HA2 -0.033 3.927 3.960 0.000 0.000 0.216 273 G HA3 -0.033 3.927 3.960 0.000 0.000 0.216 273 G C 0.761 175.666 174.900 0.008 0.000 1.140 273 G CA -0.279 44.836 45.100 0.024 0.000 0.801 273 G HN 0.323 nan 8.290 nan 0.000 0.536 274 I N 0.677 121.253 120.570 0.009 0.000 2.618 274 I HA 0.393 4.563 4.170 0.000 0.000 0.284 274 I C -0.540 175.569 176.117 -0.014 0.000 1.146 274 I CA -0.271 61.019 61.300 -0.016 0.000 1.425 274 I CB 0.871 38.850 38.000 -0.034 0.000 1.383 274 I HN -0.104 nan 8.210 nan 0.000 0.562 275 K N 7.188 127.577 120.400 -0.018 0.000 2.553 275 K HA 0.391 4.711 4.320 0.000 0.000 0.250 275 K C -1.565 175.022 176.600 -0.021 0.000 0.953 275 K CA -0.659 55.618 56.287 -0.017 0.000 0.800 275 K CB 1.676 34.165 32.500 -0.018 0.000 1.243 275 K HN 0.355 nan 8.250 nan 0.000 0.435 276 V N 2.383 122.288 119.914 -0.016 0.000 2.439 276 V HA 0.720 4.840 4.120 0.000 0.000 0.282 276 V C 0.557 176.636 176.094 -0.024 0.000 1.039 276 V CA -0.148 62.138 62.300 -0.022 0.000 0.913 276 V CB 1.423 33.240 31.823 -0.011 0.000 0.983 276 V HN 0.995 nan 8.190 nan 0.000 0.460 277 R N 1.539 122.019 120.500 -0.033 0.000 3.892 277 R HA 0.053 4.393 4.340 0.000 0.000 0.051 277 R C 1.601 177.877 176.300 -0.039 0.000 0.775 277 R CA -0.000 56.082 56.100 -0.030 0.000 2.306 277 R CB -0.182 30.102 30.300 -0.026 0.000 1.401 277 R HN 0.639 nan 8.270 nan 0.000 0.457 278 Q N 1.304 121.076 119.800 -0.046 0.000 2.226 278 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 278 Q C 2.035 177.991 176.000 -0.072 0.000 0.975 278 Q CA 1.264 57.035 55.803 -0.054 0.000 0.866 278 Q CB 0.095 28.800 28.738 -0.056 0.000 0.915 278 Q HN 0.456 nan 8.270 nan 0.000 0.440 279 L N -0.678 120.496 121.223 -0.082 0.000 2.023 279 L HA -0.167 4.173 4.340 0.000 0.000 0.205 279 L C 2.602 179.426 176.870 -0.077 0.000 1.073 279 L CA 0.862 55.638 54.840 -0.107 0.000 0.745 279 L CB -0.646 41.345 42.059 -0.115 0.000 0.900 279 L HN 0.198 nan 8.230 nan 0.000 0.435 280 C N -0.039 119.230 119.300 -0.051 0.000 2.403 280 C HA -0.216 4.244 4.460 0.000 0.000 0.279 280 C C 2.860 177.829 174.990 -0.034 0.000 1.269 280 C CA 0.971 59.968 59.018 -0.034 0.000 1.774 280 C CB -0.833 26.893 27.740 -0.023 0.000 1.993 280 C HN 0.429 nan 8.230 nan 0.000 0.496 281 K N 0.495 120.872 120.400 -0.039 0.000 2.097 281 K HA -0.105 4.215 4.320 0.000 0.000 0.206 281 K C 1.850 178.428 176.600 -0.037 0.000 1.049 281 K CA 1.170 57.437 56.287 -0.034 0.000 0.933 281 K CB -0.183 32.296 32.500 -0.035 0.000 0.717 281 K HN 0.486 nan 8.250 nan 0.000 0.442 282 L N 0.755 121.948 121.223 -0.051 0.000 2.046 282 L HA -0.193 4.147 4.340 0.000 0.000 0.208 282 L C 2.164 179.015 176.870 -0.032 0.000 1.077 282 L CA 1.049 55.858 54.840 -0.051 0.000 0.747 282 L CB -0.366 41.642 42.059 -0.084 0.000 0.896 282 L HN 0.218 nan 8.230 nan 0.000 0.432 283 L N -0.663 120.542 121.223 -0.030 0.000 2.376 283 L HA -0.071 4.269 4.340 0.000 0.000 0.219 283 L C 1.424 178.288 176.870 -0.009 0.000 1.133 283 L CA 0.055 54.886 54.840 -0.014 0.000 0.816 283 L CB -0.446 41.606 42.059 -0.012 0.000 0.933 283 L HN 0.163 nan 8.230 nan 0.000 0.449 284 R N 1.004 121.497 120.500 -0.012 0.000 2.483 284 R HA 0.218 4.558 4.340 0.000 0.000 0.329 284 R C 0.407 176.704 176.300 -0.005 0.000 0.961 284 R CA 0.896 56.990 56.100 -0.009 0.000 1.041 284 R CB 0.041 30.334 30.300 -0.012 0.000 0.930 284 R HN 0.310 nan 8.270 nan 0.000 0.413 285 G N 1.105 109.904 108.800 -0.003 0.000 2.520 285 G HA2 -0.032 3.928 3.960 0.000 0.000 0.067 285 G HA3 -0.032 3.928 3.960 0.000 0.000 0.067 285 G C -0.647 174.254 174.900 0.001 0.000 0.977 285 G CA 0.022 45.122 45.100 -0.000 0.000 1.152 285 G HN 0.372 nan 8.290 nan 0.000 0.479 286 T N 1.295 115.850 114.554 0.003 0.000 4.898 286 T HA 0.219 4.569 4.350 0.000 0.000 0.313 286 T C -0.212 174.492 174.700 0.006 0.000 0.900 286 T CA -0.480 61.623 62.100 0.004 0.000 0.811 286 T CB 0.033 68.903 68.868 0.003 0.000 0.848 286 T HN 0.517 nan 8.240 nan 0.000 0.377 287 K N 1.863 122.268 120.400 0.007 0.000 2.436 287 K HA 0.573 4.893 4.320 0.000 0.000 0.275 287 K C 0.676 177.283 176.600 0.012 0.000 0.999 287 K CA -0.214 56.078 56.287 0.010 0.000 0.980 287 K CB 0.552 33.059 32.500 0.012 0.000 0.919 287 K HN 0.395 nan 8.250 nan 0.000 0.484 288 A N 3.385 126.212 122.820 0.012 0.000 2.477 288 A HA 0.063 4.383 4.320 0.000 0.000 0.246 288 A C 1.375 178.969 177.584 0.017 0.000 1.078 288 A CA -0.309 51.735 52.037 0.012 0.000 0.770 288 A CB -0.069 18.938 19.000 0.011 0.000 1.011 288 A HN 0.856 nan 8.150 nan 0.000 0.494 289 L N 1.971 123.204 121.223 0.017 0.000 2.089 289 L HA -0.244 4.096 4.340 0.000 0.000 0.213 289 L C 2.381 179.267 176.870 0.026 0.000 1.079 289 L CA 2.076 56.929 54.840 0.022 0.000 0.758 289 L CB -0.842 41.227 42.059 0.017 0.000 0.891 289 L HN 0.849 nan 8.230 nan 0.000 0.433 290 T N -1.805 112.761 114.554 0.020 0.000 3.055 290 T HA -0.048 4.302 4.350 0.000 0.000 0.265 290 T C 0.635 175.351 174.700 0.025 0.000 1.111 290 T CA 0.149 62.260 62.100 0.019 0.000 1.118 290 T CB -0.266 68.609 68.868 0.011 0.000 0.909 290 T HN 0.373 nan 8.240 nan 0.000 0.501 291 E N 1.695 121.910 120.200 0.026 0.000 2.529 291 E HA 0.113 4.463 4.350 0.000 0.000 0.259 291 E C -0.278 176.348 176.600 0.043 0.000 0.966 291 E CA -0.275 56.142 56.400 0.029 0.000 0.937 291 E CB 0.645 30.361 29.700 0.025 0.000 0.923 291 E HN 0.088 nan 8.360 nan 0.000 0.468 292 V N 4.692 124.632 119.914 0.044 0.000 3.003 292 V HA 0.279 4.399 4.120 0.000 0.000 0.305 292 V C 0.515 176.647 176.094 0.064 0.000 1.078 292 V CA 0.040 62.378 62.300 0.063 0.000 1.083 292 V CB 0.730 32.586 31.823 0.055 0.000 1.039 292 V HN 0.513 nan 8.190 nan 0.000 0.481 293 I N 3.277 123.899 120.570 0.087 0.000 2.656 293 I HA 0.362 4.532 4.170 0.000 0.000 0.292 293 I C -2.522 173.630 176.117 0.060 0.000 1.144 293 I CA -1.683 59.652 61.300 0.058 0.000 1.038 293 I CB 2.960 40.984 38.000 0.039 0.000 1.244 293 I HN 0.501 nan 8.210 nan 0.000 0.420 294 P HA 0.181 nan 4.420 nan 0.000 0.280 294 P C -0.229 177.058 177.300 -0.020 0.000 1.300 294 P CA -0.276 62.835 63.100 0.020 0.000 0.785 294 P CB 0.773 32.480 31.700 0.011 0.000 0.874 295 L N 2.969 124.174 121.223 -0.029 0.000 2.515 295 L HA 0.510 4.850 4.340 0.000 0.000 0.281 295 L C 1.193 178.022 176.870 -0.069 0.000 1.131 295 L CA 0.377 55.149 54.840 -0.114 0.000 0.905 295 L CB -1.570 40.385 42.059 -0.172 0.000 1.246 295 L HN 0.702 nan 8.230 nan 0.000 0.463 296 T N 1.034 115.545 114.554 -0.072 0.000 2.788 296 T HA 0.537 4.887 4.350 0.000 0.000 0.280 296 T C 1.431 176.100 174.700 -0.052 0.000 0.984 296 T CA 0.545 62.616 62.100 -0.048 0.000 0.972 296 T CB 0.149 68.992 68.868 -0.042 0.000 1.039 296 T HN 1.291 nan 8.240 nan 0.000 0.530 297 E N -0.032 120.146 120.200 -0.036 0.000 2.209 297 E HA 0.038 4.388 4.350 0.000 0.000 0.196 297 E C 2.261 178.836 176.600 -0.042 0.000 0.993 297 E CA 2.186 58.566 56.400 -0.033 0.000 0.819 297 E CB -1.779 27.907 29.700 -0.022 0.000 0.745 297 E HN 0.981 nan 8.360 nan 0.000 0.477 298 E N 0.304 120.477 120.200 -0.045 0.000 2.048 298 E HA -0.041 4.309 4.350 0.000 0.000 0.202 298 E C 2.529 179.090 176.600 -0.064 0.000 1.021 298 E CA 2.694 59.065 56.400 -0.049 0.000 0.825 298 E CB -1.056 28.614 29.700 -0.050 0.000 0.756 298 E HN 1.033 nan 8.360 nan 0.000 0.454 299 A N 0.108 122.875 122.820 -0.088 0.000 1.903 299 A HA 0.094 4.414 4.320 0.000 0.000 0.213 299 A C 2.245 179.764 177.584 -0.108 0.000 1.185 299 A CA 1.808 53.772 52.037 -0.122 0.000 0.628 299 A CB -0.212 18.674 19.000 -0.191 0.000 0.830 299 A HN 0.455 nan 8.150 nan 0.000 0.446 300 E N -0.057 120.089 120.200 -0.089 0.000 2.147 300 E HA -0.222 4.128 4.350 0.000 0.000 0.199 300 E C 1.730 178.304 176.600 -0.043 0.000 1.005 300 E CA 1.499 57.864 56.400 -0.059 0.000 0.810 300 E CB -0.386 29.292 29.700 -0.037 0.000 0.736 300 E HN 0.469 nan 8.360 nan 0.000 0.460 301 L N 0.654 121.852 121.223 -0.042 0.000 1.988 301 L HA -0.129 4.211 4.340 0.000 0.000 0.207 301 L C 1.947 178.795 176.870 -0.036 0.000 1.071 301 L CA 1.927 56.748 54.840 -0.032 0.000 0.744 301 L CB -0.642 41.399 42.059 -0.030 0.000 0.893 301 L HN 0.040 nan 8.230 nan 0.000 0.433 302 E N 0.070 120.242 120.200 -0.048 0.000 2.058 302 E HA -0.222 4.128 4.350 0.000 0.000 0.194 302 E C 2.350 178.920 176.600 -0.050 0.000 0.997 302 E CA 1.668 58.038 56.400 -0.050 0.000 0.801 302 E CB -0.659 29.006 29.700 -0.059 0.000 0.746 302 E HN 0.526 nan 8.360 nan 0.000 0.450 303 L N 0.544 121.730 121.223 -0.062 0.000 1.955 303 L HA -0.209 4.131 4.340 0.000 0.000 0.213 303 L C 2.616 179.473 176.870 -0.021 0.000 1.072 303 L CA 1.467 56.279 54.840 -0.046 0.000 0.755 303 L CB -0.762 41.266 42.059 -0.052 0.000 0.888 303 L HN 0.096 nan 8.230 nan 0.000 0.432 304 A N -0.322 122.490 122.820 -0.015 0.000 1.917 304 A HA -0.304 4.016 4.320 0.000 0.000 0.219 304 A C 2.243 179.819 177.584 -0.013 0.000 1.182 304 A CA 2.208 54.242 52.037 -0.006 0.000 0.633 304 A CB -0.668 18.330 19.000 -0.002 0.000 0.819 304 A HN 0.539 nan 8.150 nan 0.000 0.448 305 E N -0.307 119.882 120.200 -0.020 0.000 2.051 305 E HA -0.215 4.135 4.350 0.000 0.000 0.192 305 E C 1.789 178.371 176.600 -0.030 0.000 0.991 305 E CA 1.274 57.661 56.400 -0.021 0.000 0.799 305 E CB -0.141 29.547 29.700 -0.021 0.000 0.748 305 E HN 0.598 nan 8.360 nan 0.000 0.449 306 N N 0.732 119.409 118.700 -0.038 0.000 2.120 306 N HA -0.141 4.599 4.740 0.000 0.000 0.188 306 N C 1.802 177.268 175.510 -0.073 0.000 1.024 306 N CA 1.048 54.063 53.050 -0.059 0.000 0.852 306 N CB -0.321 38.133 38.487 -0.054 0.000 1.003 306 N HN 0.197 nan 8.380 nan 0.000 0.424 307 R N 1.200 121.674 120.500 -0.044 0.000 2.117 307 R HA -0.129 4.211 4.340 0.000 0.000 0.243 307 R C 1.939 178.212 176.300 -0.046 0.000 1.143 307 R CA 1.173 57.251 56.100 -0.036 0.000 0.968 307 R CB -0.204 30.093 30.300 -0.005 0.000 0.863 307 R HN 0.493 nan 8.270 nan 0.000 0.444 308 E N 0.964 121.142 120.200 -0.037 0.000 2.007 308 E HA -0.202 4.148 4.350 0.000 0.000 0.194 308 E C 2.127 178.700 176.600 -0.045 0.000 0.999 308 E CA 1.671 58.054 56.400 -0.027 0.000 0.811 308 E CB -0.360 29.331 29.700 -0.014 0.000 0.762 308 E HN 0.463 nan 8.360 nan 0.000 0.450 309 I N -0.524 120.007 120.570 -0.065 0.000 2.530 309 I HA -0.214 3.956 4.170 0.000 0.000 0.257 309 I C 2.026 177.997 176.117 -0.243 0.000 1.179 309 I CA 1.180 62.430 61.300 -0.084 0.000 1.440 309 I CB -0.468 37.501 38.000 -0.053 0.000 1.087 309 I HN 0.039 nan 8.210 nan 0.000 0.440 310 L N 0.791 121.818 121.223 -0.326 0.000 2.465 310 L HA -0.029 4.311 4.340 0.000 0.000 0.224 310 L C 2.038 178.807 176.870 -0.168 0.000 1.145 310 L CA 1.114 55.658 54.840 -0.493 0.000 0.834 310 L CB -0.363 41.511 42.059 -0.309 0.000 0.944 310 L HN 0.302 nan 8.230 nan 0.000 0.451 311 K N -0.480 119.887 120.400 -0.056 0.000 2.374 311 K HA 0.172 4.492 4.320 0.000 0.000 0.202 311 K C -0.120 176.525 176.600 0.075 0.000 1.040 311 K CA -0.029 56.277 56.287 0.030 0.000 1.085 311 K CB 0.661 33.172 32.500 0.019 0.000 0.873 311 K HN 0.245 nan 8.250 nan 0.000 0.539 312 E N 2.232 122.488 120.200 0.093 0.000 2.134 312 E HA 0.193 4.543 4.350 0.000 0.000 0.278 312 E C -2.600 174.126 176.600 0.209 0.000 0.959 312 E CA -2.252 54.224 56.400 0.126 0.000 0.783 312 E CB 1.001 30.760 29.700 0.099 0.000 1.095 312 E HN -0.114 nan 8.360 nan 0.000 0.399 313 P HA -0.137 nan 4.420 nan 0.000 0.259 313 P C -0.689 176.709 177.300 0.163 0.000 1.155 313 P CA 0.265 63.457 63.100 0.153 0.000 0.759 313 P CB 0.326 32.101 31.700 0.126 0.000 0.753 314 V N 5.347 125.290 119.914 0.048 0.000 2.302 314 V HA -0.031 4.089 4.120 0.000 0.000 0.244 314 V C 1.148 177.229 176.094 -0.021 0.000 1.160 314 V CA -0.241 62.015 62.300 -0.073 0.000 1.127 314 V CB -1.366 30.301 31.823 -0.261 0.000 1.253 314 V HN 0.635 nan 8.190 nan 0.000 0.496 315 H N 3.091 122.167 119.070 0.010 0.000 3.412 315 H HA 0.304 4.860 4.556 0.000 0.000 0.240 315 H C 0.869 176.214 175.328 0.029 0.000 1.213 315 H CA 0.240 56.304 56.048 0.027 0.000 1.497 315 H CB 0.221 30.000 29.762 0.028 0.000 1.619 315 H HN 0.638 nan 8.280 nan 0.000 0.508 316 G N 2.813 111.630 108.800 0.029 0.000 4.452 316 G HA2 -0.040 3.920 3.960 0.000 0.000 0.157 316 G HA3 -0.040 3.920 3.960 0.000 0.000 0.157 316 G C -0.153 174.880 174.900 0.221 0.000 0.823 316 G CA -0.103 45.032 45.100 0.057 0.000 0.808 316 G HN 0.452 nan 8.290 nan 0.000 0.443 317 V N 2.188 122.170 119.914 0.113 0.000 2.673 317 V HA 0.457 4.577 4.120 0.000 0.000 0.303 317 V C -0.102 176.096 176.094 0.172 0.000 1.046 317 V CA 0.521 62.850 62.300 0.047 0.000 1.126 317 V CB -0.239 31.596 31.823 0.020 0.000 0.934 317 V HN 0.567 nan 8.190 nan 0.000 0.487 318 Y N 3.699 123.999 120.300 -0.001 0.000 2.376 318 Y HA 0.493 5.043 4.550 0.000 0.000 0.321 318 Y C -1.308 174.595 175.900 0.005 0.000 1.189 318 Y CA -1.752 56.356 58.100 0.013 0.000 1.069 318 Y CB 0.546 38.994 38.460 -0.020 0.000 1.292 318 Y HN 0.522 nan 8.280 nan 0.000 0.430 319 Y N 4.141 124.400 120.300 -0.069 0.000 2.535 319 Y HA 0.459 5.009 4.550 0.000 0.000 0.349 319 Y C -0.602 175.293 175.900 -0.009 0.000 0.992 319 Y CA -1.388 56.581 58.100 -0.218 0.000 1.248 319 Y CB 0.574 38.959 38.460 -0.125 0.000 1.124 319 Y HN 0.804 nan 8.280 nan 0.000 0.520 320 D N 8.626 128.787 120.400 -0.398 0.000 2.365 320 D HA 0.262 4.902 4.640 0.000 0.000 0.237 320 D C -2.062 173.832 176.300 -0.676 0.000 1.190 320 D CA -2.597 51.199 54.000 -0.339 0.000 0.867 320 D CB 1.772 42.607 40.800 0.059 0.000 1.050 320 D HN 0.346 nan 8.370 nan 0.000 0.491 321 P HA -0.159 nan 4.420 nan 0.000 0.221 321 P C 0.715 177.923 177.300 -0.153 0.000 1.141 321 P CA 1.149 63.974 63.100 -0.458 0.000 0.794 321 P CB 0.197 31.770 31.700 -0.213 0.000 0.764 322 S N -3.339 112.286 115.700 -0.125 0.000 2.556 322 S HA 0.173 4.643 4.470 0.000 0.000 0.216 322 S C 0.613 175.194 174.600 -0.031 0.000 0.970 322 S CA -0.172 58.003 58.200 -0.042 0.000 0.912 322 S CB -0.222 62.962 63.200 -0.027 0.000 0.790 322 S HN 0.056 nan 8.310 nan 0.000 0.504 323 K N 1.706 122.080 120.400 -0.044 0.000 2.156 323 K HA 0.421 4.741 4.320 0.000 0.000 0.254 323 K C -1.091 175.498 176.600 -0.018 0.000 0.950 323 K CA -0.839 55.432 56.287 -0.027 0.000 0.849 323 K CB 0.828 33.317 32.500 -0.018 0.000 1.100 323 K HN 0.120 nan 8.250 nan 0.000 0.434 324 D N 1.501 121.872 120.400 -0.048 0.000 2.357 324 D HA 0.097 4.737 4.640 0.000 0.000 0.242 324 D C -0.030 176.175 176.300 -0.158 0.000 1.153 324 D CA -0.043 53.911 54.000 -0.077 0.000 0.918 324 D CB 0.685 41.425 40.800 -0.100 0.000 1.181 324 D HN 0.054 nan 8.370 nan 0.000 0.435 325 L N 1.567 122.666 121.223 -0.206 0.000 2.325 325 L HA 0.461 4.801 4.340 0.000 0.000 0.279 325 L C 0.388 177.004 176.870 -0.424 0.000 1.054 325 L CA -0.395 54.233 54.840 -0.353 0.000 0.804 325 L CB 0.916 42.758 42.059 -0.360 0.000 1.200 325 L HN 0.244 nan 8.230 nan 0.000 0.436 326 I N 1.778 121.969 120.570 -0.632 0.000 2.509 326 I HA 0.588 4.758 4.170 0.000 0.000 0.293 326 I C -0.109 175.575 176.117 -0.721 0.000 1.020 326 I CA -0.606 60.256 61.300 -0.730 0.000 1.088 326 I CB 2.225 39.587 38.000 -1.063 0.000 1.267 326 I HN 0.661 nan 8.210 nan 0.000 0.430 327 A N 5.600 128.069 122.820 -0.585 0.000 2.342 327 A HA 0.744 5.064 4.320 0.000 0.000 0.323 327 A C -0.844 176.628 177.584 -0.187 0.000 1.125 327 A CA -0.505 51.255 52.037 -0.461 0.000 0.785 327 A CB 1.145 19.586 19.000 -0.932 0.000 1.221 327 A HN 0.746 nan 8.150 nan 0.000 0.463 328 E N 1.473 121.695 120.200 0.037 0.000 2.234 328 E HA 0.560 4.910 4.350 0.000 0.000 0.266 328 E C -1.381 175.345 176.600 0.209 0.000 0.877 328 E CA -0.352 56.131 56.400 0.138 0.000 0.758 328 E CB 2.310 32.123 29.700 0.188 0.000 1.170 328 E HN 0.609 nan 8.360 nan 0.000 0.415 329 I N 2.464 123.174 120.570 0.233 0.000 2.465 329 I HA 0.262 4.432 4.170 0.000 0.000 0.291 329 I C -0.640 175.670 176.117 0.320 0.000 1.014 329 I CA -0.913 60.576 61.300 0.315 0.000 1.093 329 I CB 1.745 39.926 38.000 0.302 0.000 1.267 329 I HN 0.325 nan 8.210 nan 0.000 0.431 330 Q N 4.424 124.423 119.800 0.332 0.000 2.345 330 Q HA 0.428 4.768 4.340 0.000 0.000 0.268 330 Q C -0.695 175.449 176.000 0.240 0.000 1.054 330 Q CA -0.828 55.118 55.803 0.240 0.000 0.835 330 Q CB 2.266 31.073 28.738 0.115 0.000 1.339 330 Q HN 0.344 nan 8.270 nan 0.000 0.447 331 K N 1.584 121.987 120.400 0.006 0.000 2.258 331 K HA 0.123 4.443 4.320 0.000 0.000 0.284 331 K C -0.246 176.107 176.600 -0.413 0.000 1.051 331 K CA -0.138 55.815 56.287 -0.558 0.000 0.923 331 K CB 0.648 32.782 32.500 -0.611 0.000 1.046 331 K HN 0.484 nan 8.250 nan 0.000 0.474 332 Q N 2.730 122.233 119.800 -0.495 0.000 2.188 332 Q HA 0.119 4.459 4.340 0.000 0.000 0.212 332 Q C 1.046 176.891 176.000 -0.257 0.000 0.846 332 Q CA 0.483 56.125 55.803 -0.269 0.000 0.989 332 Q CB 1.086 29.738 28.738 -0.144 0.000 1.114 332 Q HN 1.117 nan 8.270 nan 0.000 0.488 333 G N 1.524 110.119 108.800 -0.341 0.000 2.623 333 G HA2 -0.349 3.611 3.960 0.000 0.000 0.241 333 G HA3 -0.349 3.611 3.960 0.000 0.000 0.241 333 G C 0.862 175.664 174.900 -0.163 0.000 1.114 333 G CA 0.544 45.506 45.100 -0.229 0.000 0.682 333 G HN 0.368 nan 8.290 nan 0.000 0.524 334 Q N 1.120 120.842 119.800 -0.131 0.000 2.259 334 Q HA 0.388 4.728 4.340 0.000 0.000 0.228 334 Q C 1.628 177.605 176.000 -0.039 0.000 0.909 334 Q CA 0.854 56.617 55.803 -0.067 0.000 0.948 334 Q CB -0.320 28.395 28.738 -0.039 0.000 1.041 334 Q HN 1.708 nan 8.270 nan 0.000 0.445 335 G N 0.927 109.685 108.800 -0.069 0.000 2.198 335 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 335 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 335 G C -0.021 174.945 174.900 0.110 0.000 1.025 335 G CA 0.234 45.362 45.100 0.047 0.000 0.769 335 G HN 0.414 nan 8.290 nan 0.000 0.507 336 Q N -1.872 117.882 119.800 -0.076 0.000 2.351 336 Q HA 0.754 5.094 4.340 0.000 0.000 0.273 336 Q C -0.739 175.149 176.000 -0.186 0.000 1.077 336 Q CA -0.816 55.017 55.803 0.051 0.000 0.843 336 Q CB 1.623 30.379 28.738 0.029 0.000 1.367 336 Q HN 0.340 nan 8.270 nan 0.000 0.449 337 W N -0.147 121.237 121.300 0.140 0.000 3.167 337 W HA 0.437 5.097 4.660 0.000 0.000 0.324 337 W C -0.810 175.811 176.519 0.170 0.000 1.230 337 W CA -0.536 56.902 57.345 0.155 0.000 1.184 337 W CB 1.645 31.223 29.460 0.197 0.000 1.414 337 W HN 0.535 nan 8.180 nan 0.000 0.551 338 T N -0.413 114.380 114.554 0.397 0.000 2.887 338 T HA 0.821 5.171 4.350 0.000 0.000 0.288 338 T C -1.258 173.637 174.700 0.324 0.000 1.021 338 T CA -0.717 61.532 62.100 0.248 0.000 1.000 338 T CB 1.784 70.721 68.868 0.115 0.000 1.034 338 T HN 0.522 nan 8.240 nan 0.000 0.467 339 Y N -0.280 120.059 120.300 0.065 0.000 2.588 339 Y HA 0.828 5.378 4.550 0.000 0.000 0.343 339 Y C -1.543 174.367 175.900 0.016 0.000 1.065 339 Y CA -1.420 56.713 58.100 0.055 0.000 1.038 339 Y CB 1.595 40.083 38.460 0.046 0.000 1.297 339 Y HN 0.614 nan 8.280 nan 0.000 0.467 340 Q N 2.465 122.360 119.800 0.158 0.000 2.315 340 Q HA 0.635 4.975 4.340 0.000 0.000 0.273 340 Q C -1.548 174.531 176.000 0.132 0.000 1.053 340 Q CA -0.545 55.298 55.803 0.067 0.000 0.817 340 Q CB 3.141 31.924 28.738 0.075 0.000 1.326 340 Q HN 0.776 nan 8.270 nan 0.000 0.423 341 I N 3.205 123.813 120.570 0.064 0.000 2.404 341 I HA 0.646 4.816 4.170 0.000 0.000 0.293 341 I C -1.026 175.030 176.117 -0.102 0.000 0.992 341 I CA -1.148 60.098 61.300 -0.090 0.000 1.149 341 I CB 0.781 38.746 38.000 -0.059 0.000 1.315 341 I HN 0.665 nan 8.210 nan 0.000 0.446 342 Y N 2.861 123.000 120.300 -0.267 0.000 2.558 342 Y HA 0.420 4.970 4.550 0.000 0.000 0.333 342 Y C -0.306 175.419 175.900 -0.292 0.000 1.125 342 Y CA -0.937 56.983 58.100 -0.301 0.000 1.039 342 Y CB 1.073 39.379 38.460 -0.256 0.000 1.331 342 Y HN 0.487 nan 8.280 nan 0.000 0.456 343 Q N 0.902 120.581 119.800 -0.201 0.000 2.287 343 Q HA 0.233 4.573 4.340 0.000 0.000 0.201 343 Q C -0.552 175.462 176.000 0.023 0.000 0.946 343 Q CA 0.576 56.263 55.803 -0.192 0.000 0.868 343 Q CB 0.770 29.370 28.738 -0.229 0.000 0.967 343 Q HN 0.723 nan 8.270 nan 0.000 0.516 344 E N 1.990 122.224 120.200 0.058 0.000 2.187 344 E HA 0.262 4.612 4.350 0.000 0.000 0.268 344 E C -2.561 174.067 176.600 0.048 0.000 0.896 344 E CA -2.481 53.986 56.400 0.112 0.000 0.766 344 E CB 1.838 31.614 29.700 0.126 0.000 1.142 344 E HN 0.015 nan 8.360 nan 0.000 0.408 345 P HA -0.125 nan 4.420 nan 0.000 0.260 345 P C -0.315 176.796 177.300 -0.314 0.000 1.172 345 P CA 0.669 63.468 63.100 -0.503 0.000 0.760 345 P CB 0.118 31.604 31.700 -0.356 0.000 0.773 346 F N 0.500 120.237 119.950 -0.356 0.000 2.544 346 F HA -0.184 4.343 4.527 0.000 0.000 0.389 346 F C 0.723 176.359 175.800 -0.274 0.000 0.588 346 F CA 0.985 58.794 58.000 -0.317 0.000 1.461 346 F CB -1.938 36.883 39.000 -0.299 0.000 1.995 346 F HN 0.371 nan 8.300 nan 0.000 0.282 347 K N 1.185 121.506 120.400 -0.133 0.000 2.724 347 K HA 0.253 4.573 4.320 0.000 0.000 0.198 347 K C -0.208 176.298 176.600 -0.158 0.000 1.099 347 K CA -0.517 55.695 56.287 -0.126 0.000 1.025 347 K CB 0.210 32.658 32.500 -0.087 0.000 1.509 347 K HN 0.010 nan 8.250 nan 0.000 0.564 348 N N 2.638 121.248 118.700 -0.150 0.000 2.429 348 N HA -0.017 4.723 4.740 0.000 0.000 0.271 348 N C 1.099 176.547 175.510 -0.104 0.000 1.272 348 N CA 0.260 53.248 53.050 -0.104 0.000 0.921 348 N CB 0.712 39.146 38.487 -0.088 0.000 1.128 348 N HN 0.346 nan 8.380 nan 0.000 0.481 349 L N 1.268 122.394 121.223 -0.161 0.000 2.201 349 L HA -0.037 4.303 4.340 0.000 0.000 0.212 349 L C 1.075 177.992 176.870 0.078 0.000 1.105 349 L CA 1.086 55.821 54.840 -0.174 0.000 0.775 349 L CB -0.084 41.590 42.059 -0.641 0.000 0.913 349 L HN 0.517 nan 8.230 nan 0.000 0.440 350 K N -0.558 119.872 120.400 0.051 0.000 2.598 350 K HA 0.294 4.614 4.320 0.000 0.000 0.271 350 K C -1.226 175.346 176.600 -0.047 0.000 0.947 350 K CA -0.448 55.879 56.287 0.068 0.000 0.854 350 K CB 1.882 34.488 32.500 0.178 0.000 1.401 350 K HN -0.069 nan 8.250 nan 0.000 0.415 351 T N -0.670 113.801 114.554 -0.137 0.000 2.906 351 T HA 0.908 5.258 4.350 0.000 0.000 0.295 351 T C -0.106 174.284 174.700 -0.516 0.000 1.075 351 T CA -0.356 61.564 62.100 -0.300 0.000 1.005 351 T CB 1.983 70.756 68.868 -0.158 0.000 1.136 351 T HN 0.776 nan 8.240 nan 0.000 0.498 352 G N 0.144 108.396 108.800 -0.914 0.000 2.619 352 G HA2 0.627 4.587 3.960 0.000 0.000 0.305 352 G HA3 0.627 4.587 3.960 0.000 0.000 0.305 352 G C -2.003 172.536 174.900 -0.601 0.000 1.330 352 G CA -1.020 43.559 45.100 -0.867 0.000 0.789 352 G HN 0.829 nan 8.290 nan 0.000 0.487 353 K N 0.178 120.415 120.400 -0.271 0.000 2.695 353 K HA 0.441 4.761 4.320 0.000 0.000 0.255 353 K C -1.840 174.842 176.600 0.137 0.000 1.016 353 K CA -0.660 55.631 56.287 0.006 0.000 0.928 353 K CB 1.241 33.760 32.500 0.031 0.000 1.235 353 K HN 0.383 nan 8.250 nan 0.000 0.467 354 Y N 1.399 121.907 120.300 0.347 0.000 2.327 354 Y HA 0.450 5.000 4.550 0.000 0.000 0.336 354 Y C 0.332 176.399 175.900 0.279 0.000 1.035 354 Y CA -0.741 57.516 58.100 0.263 0.000 1.165 354 Y CB 2.043 40.617 38.460 0.190 0.000 1.181 354 Y HN 0.610 nan 8.280 nan 0.000 0.494 355 A N 3.022 126.072 122.820 0.384 0.000 2.842 355 A HA 0.635 4.955 4.320 0.000 0.000 0.339 355 A C 0.412 178.122 177.584 0.211 0.000 1.177 355 A CA -0.791 51.410 52.037 0.274 0.000 0.797 355 A CB -0.320 18.792 19.000 0.186 0.000 1.094 355 A HN 0.774 nan 8.150 nan 0.000 0.474 356 R N 1.359 121.994 120.500 0.225 0.000 2.893 356 R HA 0.570 4.910 4.340 0.000 0.000 0.243 356 R C 0.478 176.846 176.300 0.114 0.000 1.481 356 R CA 0.405 56.585 56.100 0.134 0.000 1.250 356 R CB -1.002 29.361 30.300 0.105 0.000 1.213 356 R HN 1.705 nan 8.270 nan 0.000 0.609 357 M N 1.550 121.202 119.600 0.087 0.000 2.842 357 M HA 0.497 4.977 4.480 0.000 0.000 0.314 357 M C 1.004 177.329 176.300 0.042 0.000 1.646 357 M CA 0.345 55.683 55.300 0.062 0.000 1.484 357 M CB -1.305 31.325 32.600 0.050 0.000 1.727 357 M HN 1.037 nan 8.290 nan 0.000 0.468 358 R N 2.796 123.321 120.500 0.042 0.000 3.070 358 R HA 0.586 4.926 4.340 0.000 0.000 0.252 358 R C 1.385 177.692 176.300 0.011 0.000 1.370 358 R CA 0.113 56.225 56.100 0.020 0.000 1.482 358 R CB -0.984 29.325 30.300 0.015 0.000 1.220 358 R HN 1.573 nan 8.270 nan 0.000 0.622 359 G N 0.264 109.069 108.800 0.008 0.000 2.505 359 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 359 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 359 G C 1.436 176.334 174.900 -0.004 0.000 1.145 359 G CA 1.666 46.767 45.100 0.003 0.000 0.761 359 G HN 0.987 nan 8.290 nan 0.000 0.571 360 A N -1.765 121.050 122.820 -0.008 0.000 2.074 360 A HA 0.435 4.755 4.320 0.000 0.000 0.200 360 A C 1.765 179.337 177.584 -0.021 0.000 1.335 360 A CA 1.108 53.137 52.037 -0.014 0.000 0.922 360 A CB -0.245 18.747 19.000 -0.013 0.000 0.972 360 A HN 0.798 nan 8.150 nan 0.000 0.475 361 H N 0.408 119.465 119.070 -0.021 0.000 3.109 361 H HA 0.520 5.076 4.556 0.000 0.000 0.298 361 H C 1.028 176.327 175.328 -0.048 0.000 1.248 361 H CA 0.941 56.967 56.048 -0.036 0.000 1.204 361 H CB -1.594 28.148 29.762 -0.033 0.000 1.367 361 H HN 0.580 nan 8.280 nan 0.000 0.592 362 T N -0.256 114.276 114.554 -0.037 0.000 3.473 362 T HA 0.280 4.630 4.350 0.000 0.000 0.247 362 T C 1.164 175.836 174.700 -0.047 0.000 1.010 362 T CA 0.307 62.395 62.100 -0.020 0.000 0.940 362 T CB -1.743 67.118 68.868 -0.010 0.000 1.068 362 T HN 0.973 nan 8.240 nan 0.000 0.604 363 N N 1.750 120.381 118.700 -0.115 0.000 2.466 363 N HA 0.246 4.986 4.740 0.000 0.000 0.263 363 N C 1.001 176.439 175.510 -0.121 0.000 1.178 363 N CA -0.234 52.715 53.050 -0.169 0.000 0.983 363 N CB -0.273 38.019 38.487 -0.324 0.000 1.331 363 N HN 0.363 nan 8.380 nan 0.000 0.500 364 D N 0.839 121.253 120.400 0.023 0.000 2.248 364 D HA -0.203 4.437 4.640 0.000 0.000 0.189 364 D C 2.112 178.479 176.300 0.111 0.000 1.011 364 D CA 1.566 55.688 54.000 0.202 0.000 0.868 364 D CB -0.215 40.748 40.800 0.270 0.000 0.931 364 D HN 0.415 nan 8.370 nan 0.000 0.449 365 V N 0.990 120.937 119.914 0.055 0.000 2.231 365 V HA -0.328 3.792 4.120 0.000 0.000 0.250 365 V C 2.548 178.554 176.094 -0.147 0.000 1.058 365 V CA 2.370 64.711 62.300 0.068 0.000 1.022 365 V CB -0.527 31.389 31.823 0.155 0.000 0.640 365 V HN 0.272 nan 8.190 nan 0.000 0.445 366 K N -0.739 119.273 120.400 -0.646 0.000 2.074 366 K HA -0.283 4.037 4.320 0.000 0.000 0.209 366 K C 2.212 178.610 176.600 -0.337 0.000 1.048 366 K CA 2.116 57.828 56.287 -0.958 0.000 0.926 366 K CB -0.164 31.620 32.500 -1.194 0.000 0.713 366 K HN 0.608 nan 8.250 nan 0.000 0.444 367 Q N 0.289 119.963 119.800 -0.211 0.000 1.967 367 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 367 Q C 2.216 178.001 176.000 -0.358 0.000 0.985 367 Q CA 1.441 57.146 55.803 -0.164 0.000 0.839 367 Q CB -0.308 28.479 28.738 0.081 0.000 0.906 367 Q HN 0.259 nan 8.270 nan 0.000 0.423 368 L N 0.982 121.918 121.223 -0.478 0.000 2.051 368 L HA -0.244 4.096 4.340 0.000 0.000 0.214 368 L C 2.150 178.942 176.870 -0.129 0.000 1.076 368 L CA 2.125 56.594 54.840 -0.617 0.000 0.758 368 L CB -1.015 40.879 42.059 -0.276 0.000 0.890 368 L HN 0.196 nan 8.230 nan 0.000 0.433 369 T N -0.424 114.224 114.554 0.156 0.000 2.652 369 T HA -0.207 4.143 4.350 0.000 0.000 0.267 369 T C 1.666 176.426 174.700 0.099 0.000 1.039 369 T CA 1.849 64.165 62.100 0.361 0.000 1.153 369 T CB -0.254 68.832 68.868 0.363 0.000 0.863 369 T HN 0.512 nan 8.240 nan 0.000 0.428 370 E N 0.962 121.127 120.200 -0.057 0.000 2.160 370 E HA -0.095 4.255 4.350 0.000 0.000 0.195 370 E C 2.477 178.950 176.600 -0.212 0.000 0.991 370 E CA 0.889 57.198 56.400 -0.151 0.000 0.810 370 E CB -0.219 29.381 29.700 -0.167 0.000 0.742 370 E HN 0.483 nan 8.360 nan 0.000 0.466 371 A N 0.995 123.679 122.820 -0.226 0.000 1.858 371 A HA -0.160 4.160 4.320 0.000 0.000 0.216 371 A C 2.529 180.073 177.584 -0.068 0.000 1.190 371 A CA 1.248 53.173 52.037 -0.187 0.000 0.617 371 A CB -0.861 17.983 19.000 -0.261 0.000 0.827 371 A HN 0.132 nan 8.150 nan 0.000 0.443 372 V N 0.196 120.067 119.914 -0.072 0.000 2.252 372 V HA -0.376 3.744 4.120 0.000 0.000 0.249 372 V C 2.738 178.845 176.094 0.023 0.000 1.056 372 V CA 2.553 64.761 62.300 -0.155 0.000 1.022 372 V CB -0.887 30.812 31.823 -0.207 0.000 0.641 372 V HN 0.691 nan 8.190 nan 0.000 0.445 373 Q N -0.719 119.106 119.800 0.042 0.000 2.119 373 Q HA -0.244 4.096 4.340 0.000 0.000 0.201 373 Q C 2.328 178.401 176.000 0.121 0.000 0.972 373 Q CA 1.616 57.481 55.803 0.104 0.000 0.847 373 Q CB -0.201 28.412 28.738 -0.208 0.000 0.903 373 Q HN 0.550 nan 8.270 nan 0.000 0.433 374 K N 0.732 121.099 120.400 -0.055 0.000 2.217 374 K HA -0.050 4.270 4.320 0.000 0.000 0.202 374 K C 1.813 178.453 176.600 0.068 0.000 1.051 374 K CA 0.571 56.800 56.287 -0.098 0.000 0.952 374 K CB 0.152 32.326 32.500 -0.544 0.000 0.736 374 K HN 0.149 nan 8.250 nan 0.000 0.453 375 I N 0.644 121.288 120.570 0.124 0.000 2.353 375 I HA -0.223 3.947 4.170 0.000 0.000 0.248 375 I C 2.475 178.650 176.117 0.098 0.000 1.119 375 I CA 1.450 62.773 61.300 0.038 0.000 1.417 375 I CB -0.458 37.506 38.000 -0.060 0.000 1.078 375 I HN 0.322 nan 8.210 nan 0.000 0.421 376 T N -1.487 113.190 114.554 0.206 0.000 2.867 376 T HA -0.146 4.204 4.350 0.000 0.000 0.268 376 T C 1.936 176.603 174.700 -0.055 0.000 1.057 376 T CA 1.694 63.816 62.100 0.036 0.000 1.136 376 T CB -0.877 67.896 68.868 -0.159 0.000 0.874 376 T HN 0.446 nan 8.240 nan 0.000 0.466 377 T N 0.482 115.102 114.554 0.111 0.000 2.788 377 T HA -0.057 4.293 4.350 0.000 0.000 0.268 377 T C 1.813 176.571 174.700 0.097 0.000 1.044 377 T CA 1.320 63.539 62.100 0.198 0.000 1.139 377 T CB -0.527 68.567 68.868 0.378 0.000 0.867 377 T HN 0.571 nan 8.240 nan 0.000 0.454 378 E N 1.715 121.931 120.200 0.026 0.000 2.058 378 E HA -0.142 4.208 4.350 0.000 0.000 0.194 378 E C 2.722 179.242 176.600 -0.134 0.000 0.997 378 E CA 1.661 58.016 56.400 -0.074 0.000 0.801 378 E CB -0.272 29.286 29.700 -0.237 0.000 0.746 378 E HN 0.773 nan 8.360 nan 0.000 0.450 379 S N 1.027 116.656 115.700 -0.118 0.000 2.383 379 S HA -0.133 4.337 4.470 0.000 0.000 0.227 379 S C 2.114 176.564 174.600 -0.250 0.000 1.026 379 S CA 0.678 58.790 58.200 -0.147 0.000 0.981 379 S CB -0.495 62.750 63.200 0.075 0.000 0.818 379 S HN 0.159 nan 8.310 nan 0.000 0.472 380 I N 1.567 121.977 120.570 -0.267 0.000 2.127 380 I HA -0.160 4.010 4.170 0.000 0.000 0.241 380 I C 2.406 178.352 176.117 -0.285 0.000 1.075 380 I CA 1.262 62.330 61.300 -0.387 0.000 1.334 380 I CB -0.613 37.015 38.000 -0.620 0.000 1.040 380 I HN 0.195 nan 8.210 nan 0.000 0.405 381 V N 1.003 120.776 119.914 -0.236 0.000 2.568 381 V HA -0.252 3.868 4.120 0.000 0.000 0.253 381 V C 1.940 177.937 176.094 -0.162 0.000 1.072 381 V CA 1.694 63.921 62.300 -0.121 0.000 1.084 381 V CB -0.382 31.502 31.823 0.102 0.000 0.676 381 V HN 0.323 nan 8.190 nan 0.000 0.469 382 I N -2.013 118.301 120.570 -0.427 0.000 4.056 382 I HA -0.018 4.152 4.170 0.000 0.000 0.232 382 I C 2.119 177.599 176.117 -1.061 0.000 1.031 382 I CA 0.841 61.659 61.300 -0.803 0.000 1.571 382 I CB -0.413 36.769 38.000 -1.364 0.000 1.470 382 I HN 0.238 nan 8.210 nan 0.000 0.463 383 W N 1.231 122.181 121.300 -0.582 0.000 2.595 383 W HA 0.223 4.883 4.660 0.000 0.000 0.257 383 W C 1.489 177.596 176.519 -0.687 0.000 1.267 383 W CA 0.523 57.375 57.345 -0.822 0.000 1.300 383 W CB -0.542 28.262 29.460 -1.093 0.000 1.120 383 W HN 0.422 nan 8.180 nan 0.000 0.618 384 G N 1.078 109.598 108.800 -0.466 0.000 2.182 384 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 384 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 384 G C -0.098 174.933 174.900 0.218 0.000 1.042 384 G CA 0.000 45.077 45.100 -0.040 0.000 0.775 384 G HN 0.315 nan 8.290 nan 0.000 0.501 385 K N -0.282 120.161 120.400 0.071 0.000 2.546 385 K HA 0.518 4.838 4.320 0.000 0.000 0.264 385 K C -0.135 176.446 176.600 -0.032 0.000 0.937 385 K CA -0.422 55.945 56.287 0.133 0.000 0.833 385 K CB 1.639 34.214 32.500 0.125 0.000 1.378 385 K HN 0.271 nan 8.250 nan 0.000 0.432 386 T N 0.271 114.803 114.554 -0.036 0.000 2.780 386 T HA 0.333 4.683 4.350 0.000 0.000 0.294 386 T C -2.361 172.301 174.700 -0.063 0.000 0.949 386 T CA -1.712 60.317 62.100 -0.118 0.000 1.074 386 T CB 0.727 69.498 68.868 -0.163 0.000 0.910 386 T HN 0.120 nan 8.240 nan 0.000 0.501 387 P HA 0.224 nan 4.420 nan 0.000 0.271 387 P C -0.410 176.772 177.300 -0.196 0.000 1.244 387 P CA -0.605 62.334 63.100 -0.268 0.000 0.793 387 P CB 0.477 31.852 31.700 -0.543 0.000 0.984 388 K N 1.223 121.476 120.400 -0.245 0.000 2.293 388 K HA 0.383 4.703 4.320 0.000 0.000 0.267 388 K C -0.705 175.795 176.600 -0.167 0.000 1.010 388 K CA -0.358 55.868 56.287 -0.102 0.000 0.875 388 K CB 0.455 32.883 32.500 -0.119 0.000 1.106 388 K HN 0.292 nan 8.250 nan 0.000 0.450 389 F N 1.836 121.735 119.950 -0.084 0.000 2.375 389 F HA 0.255 4.782 4.527 0.000 0.000 0.333 389 F C 0.807 176.545 175.800 -0.103 0.000 1.104 389 F CA -0.518 57.436 58.000 -0.077 0.000 1.149 389 F CB 0.882 39.855 39.000 -0.046 0.000 1.190 389 F HN 0.145 nan 8.300 nan 0.000 0.533 390 K N 4.221 124.674 120.400 0.089 0.000 2.423 390 K HA 0.372 4.692 4.320 0.000 0.000 0.234 390 K C -1.042 175.593 176.600 0.059 0.000 1.051 390 K CA -0.294 56.015 56.287 0.036 0.000 1.021 390 K CB 0.691 33.216 32.500 0.042 0.000 1.474 390 K HN 0.485 nan 8.250 nan 0.000 0.474 391 L N 4.653 125.867 121.223 -0.016 0.000 2.410 391 L HA 0.161 4.501 4.340 0.000 0.000 0.273 391 L C -1.671 175.257 176.870 0.096 0.000 1.152 391 L CA -1.626 53.191 54.840 -0.039 0.000 0.855 391 L CB 0.210 42.090 42.059 -0.297 0.000 1.129 391 L HN 0.270 nan 8.230 nan 0.000 0.463 392 P HA 0.294 nan 4.420 nan 0.000 0.232 392 P C -0.588 176.810 177.300 0.162 0.000 1.814 392 P CA 0.204 63.403 63.100 0.164 0.000 1.085 392 P CB 0.803 32.644 31.700 0.236 0.000 1.901 393 I N 0.253 120.893 120.570 0.116 0.000 2.951 393 I HA 0.179 4.349 4.170 0.000 0.000 0.304 393 I C -1.651 174.438 176.117 -0.047 0.000 1.550 393 I CA -0.817 60.525 61.300 0.069 0.000 0.947 393 I CB 2.263 40.324 38.000 0.102 0.000 1.351 393 I HN -0.117 nan 8.210 nan 0.000 0.548 394 Q N 3.945 123.697 119.800 -0.080 0.000 2.267 394 Q HA 0.205 4.545 4.340 0.000 0.000 0.255 394 Q C 0.431 176.179 176.000 -0.420 0.000 0.923 394 Q CA -0.174 55.537 55.803 -0.153 0.000 0.925 394 Q CB 1.747 30.456 28.738 -0.048 0.000 1.195 394 Q HN 0.608 nan 8.270 nan 0.000 0.417 395 K N 2.836 122.884 120.400 -0.586 0.000 2.052 395 K HA -0.271 4.049 4.320 0.000 0.000 0.215 395 K C 1.113 177.478 176.600 -0.391 0.000 1.053 395 K CA 1.818 57.589 56.287 -0.859 0.000 0.934 395 K CB 0.321 32.761 32.500 -0.099 0.000 0.717 395 K HN 0.476 nan 8.250 nan 0.000 0.450 396 E N 0.043 120.132 120.200 -0.185 0.000 2.065 396 E HA -0.203 4.147 4.350 0.000 0.000 0.201 396 E C 2.137 178.654 176.600 -0.138 0.000 1.016 396 E CA 2.028 58.359 56.400 -0.116 0.000 0.818 396 E CB -0.816 28.849 29.700 -0.058 0.000 0.749 396 E HN 0.457 nan 8.360 nan 0.000 0.453 397 T N 1.117 115.624 114.554 -0.078 0.000 2.701 397 T HA -0.146 4.204 4.350 0.000 0.000 0.263 397 T C 1.401 176.107 174.700 0.010 0.000 1.040 397 T CA 1.109 63.237 62.100 0.046 0.000 1.147 397 T CB -0.445 68.510 68.868 0.145 0.000 0.865 397 T HN 0.396 nan 8.240 nan 0.000 0.426 398 W N 2.340 123.489 121.300 -0.251 0.000 2.350 398 W HA -0.101 4.559 4.660 0.000 0.000 0.289 398 W C 1.585 178.005 176.519 -0.165 0.000 1.215 398 W CA 1.177 58.375 57.345 -0.244 0.000 1.236 398 W CB -0.108 29.012 29.460 -0.567 0.000 1.130 398 W HN 0.452 nan 8.180 nan 0.000 0.541 399 E N -0.798 119.307 120.200 -0.159 0.000 2.285 399 E HA -0.135 4.215 4.350 0.000 0.000 0.194 399 E C 2.002 178.355 176.600 -0.412 0.000 0.997 399 E CA 1.729 58.018 56.400 -0.184 0.000 0.845 399 E CB -0.145 29.502 29.700 -0.089 0.000 0.782 399 E HN 0.243 nan 8.360 nan 0.000 0.491 400 T N -3.010 111.188 114.554 -0.593 0.000 3.065 400 T HA -0.004 4.346 4.350 0.000 0.000 0.252 400 T C 1.147 175.085 174.700 -1.269 0.000 1.099 400 T CA -0.029 61.470 62.100 -1.003 0.000 1.063 400 T CB -0.193 67.916 68.868 -1.265 0.000 0.948 400 T HN 0.273 nan 8.240 nan 0.000 0.506 401 W N -1.136 119.996 121.300 -0.280 0.000 2.782 401 W HA 0.384 5.044 4.660 0.000 0.000 0.268 401 W C 1.601 177.850 176.519 -0.449 0.000 1.043 401 W CA -1.430 55.737 57.345 -0.297 0.000 1.387 401 W CB -0.366 29.047 29.460 -0.079 0.000 0.904 401 W HN 0.206 nan 8.180 nan 0.000 0.625 402 W N 3.111 124.092 121.300 -0.533 0.000 2.277 402 W HA -0.379 4.281 4.660 0.000 0.000 0.327 402 W C 2.178 178.551 176.519 -0.242 0.000 1.284 402 W CA 3.976 60.898 57.345 -0.705 0.000 1.277 402 W CB -1.306 27.288 29.460 -1.444 0.000 1.141 402 W HN -0.084 nan 8.180 nan 0.000 0.482 403 T N -1.292 112.445 114.554 -1.362 0.000 2.803 403 T HA -0.250 4.100 4.350 0.000 0.000 0.269 403 T C 1.503 175.961 174.700 -0.403 0.000 1.052 403 T CA 1.647 63.157 62.100 -0.983 0.000 1.136 403 T CB -0.699 67.614 68.868 -0.925 0.000 0.864 403 T HN 0.287 nan 8.240 nan 0.000 0.467 404 E N 0.963 120.839 120.200 -0.541 0.000 2.209 404 E HA -0.102 4.248 4.350 0.000 0.000 0.196 404 E C 1.303 177.515 176.600 -0.646 0.000 0.993 404 E CA 1.214 57.240 56.400 -0.623 0.000 0.819 404 E CB -0.256 28.895 29.700 -0.916 0.000 0.745 404 E HN 0.820 nan 8.360 nan 0.000 0.477 405 Y N -2.276 118.047 120.300 0.038 0.000 2.430 405 Y HA 0.144 4.694 4.550 0.000 0.000 0.248 405 Y C 0.925 176.886 175.900 0.102 0.000 1.108 405 Y CA -1.114 57.017 58.100 0.052 0.000 1.264 405 Y CB -0.140 38.343 38.460 0.038 0.000 1.172 405 Y HN 0.017 nan 8.280 nan 0.000 0.520 406 W N 3.752 125.126 121.300 0.124 0.000 2.322 406 W HA 0.018 4.678 4.660 0.000 0.000 0.328 406 W C 0.092 176.682 176.519 0.117 0.000 1.395 406 W CA 0.818 58.300 57.345 0.227 0.000 1.267 406 W CB 0.923 30.620 29.460 0.395 0.000 1.259 406 W HN 0.183 nan 8.180 nan 0.000 0.560 407 Q N 3.660 123.198 119.800 -0.436 0.000 2.189 407 Q HA 0.182 4.522 4.340 0.000 0.000 0.223 407 Q C 0.455 176.238 176.000 -0.361 0.000 0.828 407 Q CA -0.001 55.635 55.803 -0.279 0.000 0.967 407 Q CB 0.803 29.397 28.738 -0.239 0.000 1.139 407 Q HN 0.449 nan 8.270 nan 0.000 0.497 408 A N 0.841 123.284 122.820 -0.629 0.000 2.302 408 A HA 0.348 4.668 4.320 0.000 0.000 0.285 408 A C 1.398 178.852 177.584 -0.216 0.000 1.105 408 A CA 0.247 51.929 52.037 -0.591 0.000 0.816 408 A CB 0.481 18.730 19.000 -1.250 0.000 1.067 408 A HN 0.252 nan 8.150 nan 0.000 0.489 409 T N -0.872 113.445 114.554 -0.395 0.000 2.915 409 T HA -0.043 4.307 4.350 0.000 0.000 0.269 409 T C 0.721 175.447 174.700 0.043 0.000 1.071 409 T CA 1.072 63.087 62.100 -0.143 0.000 1.132 409 T CB -0.458 68.342 68.868 -0.113 0.000 0.878 409 T HN 0.742 nan 8.240 nan 0.000 0.479 410 W N 0.209 121.756 121.300 0.413 0.000 2.941 410 W HA 0.741 5.401 4.660 0.000 0.000 0.352 410 W C -1.098 175.760 176.519 0.565 0.000 1.368 410 W CA -1.731 55.874 57.345 0.433 0.000 1.232 410 W CB 0.850 30.561 29.460 0.418 0.000 1.586 410 W HN -0.100 nan 8.180 nan 0.000 0.649 411 I N 2.592 123.702 120.570 0.899 0.000 2.590 411 I HA 0.134 4.304 4.170 0.000 0.000 0.283 411 I C -2.207 173.987 176.117 0.129 0.000 1.154 411 I CA -1.962 59.606 61.300 0.447 0.000 1.067 411 I CB 2.030 40.076 38.000 0.077 0.000 1.243 411 I HN -0.016 nan 8.210 nan 0.000 0.451 412 P HA 0.165 nan 4.420 nan 0.000 0.272 412 P C -0.557 176.565 177.300 -0.296 0.000 1.240 412 P CA -0.129 62.971 63.100 0.000 0.000 0.791 412 P CB 1.030 32.846 31.700 0.192 0.000 0.978 413 E N 0.282 120.364 120.200 -0.197 0.000 2.366 413 E HA 0.275 4.625 4.350 0.000 0.000 0.266 413 E C -0.775 175.692 176.600 -0.222 0.000 1.051 413 E CA 0.001 56.184 56.400 -0.361 0.000 0.884 413 E CB 0.382 29.963 29.700 -0.197 0.000 1.006 413 E HN 0.437 nan 8.360 nan 0.000 0.417 414 W N 1.038 122.182 121.300 -0.261 0.000 3.217 414 W HA 0.454 5.114 4.660 0.000 0.000 0.323 414 W C -1.307 174.845 176.519 -0.611 0.000 1.216 414 W CA -1.072 56.031 57.345 -0.404 0.000 1.194 414 W CB 0.442 29.557 29.460 -0.575 0.000 1.397 414 W HN 0.354 nan 8.180 nan 0.000 0.537 415 E N 2.428 122.467 120.200 -0.269 0.000 2.224 415 E HA 0.490 4.840 4.350 0.000 0.000 0.265 415 E C -1.593 174.772 176.600 -0.392 0.000 0.878 415 E CA -0.763 55.422 56.400 -0.358 0.000 0.759 415 E CB 1.302 30.920 29.700 -0.137 0.000 1.164 415 E HN 0.282 nan 8.360 nan 0.000 0.414 416 F N 3.117 123.065 119.950 -0.004 0.000 2.399 416 F HA 0.354 4.881 4.527 0.000 0.000 0.342 416 F C 0.703 176.503 175.800 -0.000 0.000 1.106 416 F CA -0.381 57.593 58.000 -0.044 0.000 1.196 416 F CB 1.204 40.184 39.000 -0.033 0.000 1.163 416 F HN 0.313 nan 8.300 nan 0.000 0.547 417 V N -0.444 119.588 119.914 0.197 0.000 3.112 417 V HA 0.627 4.747 4.120 0.000 0.000 0.310 417 V C -1.329 174.831 176.094 0.111 0.000 1.364 417 V CA -1.129 61.247 62.300 0.126 0.000 1.058 417 V CB 2.486 34.366 31.823 0.095 0.000 1.079 417 V HN 0.619 nan 8.190 nan 0.000 0.463 418 N N 1.950 120.702 118.700 0.086 0.000 2.623 418 N HA 0.378 5.118 4.740 0.000 0.000 0.256 418 N C -0.402 175.145 175.510 0.062 0.000 1.045 418 N CA -0.088 53.005 53.050 0.072 0.000 0.863 418 N CB 1.586 40.108 38.487 0.058 0.000 1.182 418 N HN 1.057 nan 8.380 nan 0.000 0.523 419 T N 0.561 115.155 114.554 0.066 0.000 2.902 419 T HA 0.184 4.534 4.350 0.000 0.000 0.301 419 T C -1.182 173.533 174.700 0.026 0.000 1.012 419 T CA -0.691 61.440 62.100 0.052 0.000 1.151 419 T CB 0.663 69.568 68.868 0.061 0.000 0.946 419 T HN 0.310 nan 8.240 nan 0.000 0.542 420 P HA 0.334 nan 4.420 nan 0.000 0.333 420 P C -1.885 175.394 177.300 -0.035 0.000 1.315 420 P CA -1.156 61.941 63.100 -0.005 0.000 0.746 420 P CB -0.346 31.354 31.700 0.001 0.000 1.575 421 P HA 0.048 nan 4.420 nan 0.000 0.269 421 P C 1.682 178.885 177.300 -0.162 0.000 1.376 421 P CA 0.325 63.365 63.100 -0.099 0.000 0.775 421 P CB -0.933 30.707 31.700 -0.100 0.000 1.345 422 L N -0.366 120.769 121.223 -0.147 0.000 2.191 422 L HA -0.080 4.260 4.340 0.000 0.000 0.212 422 L C 2.990 179.775 176.870 -0.140 0.000 1.103 422 L CA 2.257 56.984 54.840 -0.188 0.000 0.769 422 L CB -2.061 39.950 42.059 -0.080 0.000 0.908 422 L HN 0.133 nan 8.230 nan 0.000 0.438 423 V N 0.031 119.892 119.914 -0.089 0.000 2.277 423 V HA -0.323 3.797 4.120 0.000 0.000 0.253 423 V C 2.909 178.950 176.094 -0.089 0.000 1.067 423 V CA 4.998 67.255 62.300 -0.072 0.000 1.047 423 V CB -1.522 30.260 31.823 -0.068 0.000 0.649 423 V HN 0.737 nan 8.190 nan 0.000 0.447 424 K N -0.587 119.746 120.400 -0.112 0.000 2.031 424 K HA 0.269 4.589 4.320 0.000 0.000 0.205 424 K C 2.515 179.021 176.600 -0.157 0.000 1.049 424 K CA 2.385 58.604 56.287 -0.113 0.000 0.939 424 K CB -1.671 30.764 32.500 -0.108 0.000 0.717 424 K HN 1.573 nan 8.250 nan 0.000 0.438 425 L N -2.581 118.476 121.223 -0.277 0.000 2.450 425 L HA 0.285 4.625 4.340 0.000 0.000 0.225 425 L C 1.617 178.288 176.870 -0.332 0.000 1.145 425 L CA 1.996 56.524 54.840 -0.520 0.000 0.801 425 L CB -2.117 39.361 42.059 -0.970 0.000 0.924 425 L HN 1.254 nan 8.230 nan 0.000 0.447 426 W N -3.367 117.852 121.300 -0.135 0.000 3.105 426 W HA 0.624 5.284 4.660 0.000 0.000 0.295 426 W C -0.973 175.544 176.519 -0.002 0.000 1.099 426 W CA -0.746 56.601 57.345 0.003 0.000 1.184 426 W CB -0.993 28.528 29.460 0.101 0.000 0.909 426 W HN 1.482 nan 8.180 nan 0.000 0.315 427 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 427 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 427 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 427 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758