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 3e01_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK XXXSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL XXXXXXXXXX XXXXWMGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE AXXXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ 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 0.000 176.170 176.117 0.089 0.000 1.063 5 I CA 0.000 61.354 61.300 0.089 0.000 1.566 5 I CB 0.000 38.069 38.000 0.116 0.000 1.214 6 E N 3.652 123.899 120.200 0.079 0.000 2.299 6 E HA 0.826 5.174 4.350 -0.003 0.000 0.260 6 E C -0.517 176.135 176.600 0.086 0.000 0.944 6 E CA -0.795 55.652 56.400 0.079 0.000 0.815 6 E CB 1.122 30.861 29.700 0.065 0.000 1.252 6 E HN 0.433 nan 8.360 nan 0.000 0.418 7 T N -1.328 113.279 114.554 0.089 0.000 2.882 7 T HA 0.428 4.777 4.350 -0.003 0.000 0.287 7 T C 0.091 174.849 174.700 0.097 0.000 0.992 7 T CA -0.989 61.172 62.100 0.101 0.000 1.076 7 T CB 0.856 69.787 68.868 0.104 0.000 0.961 7 T HN 0.327 nan 8.240 nan 0.000 0.490 8 V N 6.261 126.244 119.914 0.114 0.000 2.479 8 V HA 0.248 4.366 4.120 -0.003 0.000 0.281 8 V C -1.590 174.577 176.094 0.122 0.000 1.031 8 V CA -1.399 60.981 62.300 0.133 0.000 1.038 8 V CB 0.035 31.973 31.823 0.192 0.000 0.981 8 V HN 0.846 nan 8.190 nan 0.000 0.478 9 P HA 0.217 nan 4.420 nan 0.000 0.268 9 P C -0.696 176.647 177.300 0.072 0.000 1.205 9 P CA 0.144 63.296 63.100 0.087 0.000 0.771 9 P CB 1.077 32.832 31.700 0.092 0.000 0.858 10 V N 3.135 123.003 119.914 -0.075 0.000 3.046 10 V HA 0.704 4.823 4.120 -0.003 0.000 0.316 10 V C 0.255 176.290 176.094 -0.097 0.000 1.104 10 V CA -0.687 61.384 62.300 -0.381 0.000 1.006 10 V CB 2.001 33.163 31.823 -1.101 0.000 1.058 10 V HN 0.723 nan 8.190 nan 0.000 0.440 11 K N 0.725 121.072 120.400 -0.087 0.000 2.607 11 K HA 0.593 4.912 4.320 -0.003 0.000 0.287 11 K C -0.518 176.145 176.600 0.105 0.000 0.996 11 K CA -0.909 55.440 56.287 0.103 0.000 0.876 11 K CB 1.897 34.464 32.500 0.112 0.000 1.496 11 K HN 0.308 nan 8.250 nan 0.000 0.415 12 L N -0.072 121.196 121.223 0.075 0.000 2.253 12 L HA 0.286 4.624 4.340 -0.003 0.000 0.205 12 L C 0.089 176.976 176.870 0.028 0.000 1.078 12 L CA 0.346 55.198 54.840 0.020 0.000 0.805 12 L CB -0.121 41.871 42.059 -0.110 0.000 0.963 12 L HN 0.805 nan 8.230 nan 0.000 0.459 13 K N -2.290 118.132 120.400 0.036 0.000 10.441 13 K HA -0.060 4.258 4.320 -0.003 0.000 1.162 13 K C -2.327 174.293 176.600 0.034 0.000 0.923 13 K CA -0.600 55.705 56.287 0.030 0.000 0.722 13 K CB -0.738 31.771 32.500 0.015 0.000 1.351 13 K HN -0.316 nan 8.250 nan 0.000 0.523 14 P HA -0.071 nan 4.420 nan 0.000 0.217 14 P C 0.502 177.822 177.300 0.034 0.000 1.150 14 P CA 1.336 64.458 63.100 0.037 0.000 0.832 14 P CB 0.085 31.804 31.700 0.031 0.000 0.787 15 G N -0.995 107.819 108.800 0.024 0.000 2.580 15 G HA2 0.473 4.431 3.960 -0.003 0.000 0.278 15 G HA3 0.473 4.431 3.960 -0.003 0.000 0.278 15 G C -0.477 174.433 174.900 0.017 0.000 1.212 15 G CA -0.516 44.597 45.100 0.023 0.000 0.939 15 G HN 0.075 nan 8.290 nan 0.000 0.513 16 M N 0.325 119.937 119.600 0.020 0.000 4.045 16 M HA -0.151 4.327 4.480 -0.003 0.000 0.157 16 M C -0.711 175.590 176.300 0.001 0.000 1.532 16 M CA 0.024 55.332 55.300 0.013 0.000 1.096 16 M CB -0.380 32.221 32.600 0.001 0.000 1.346 16 M HN 0.721 nan 8.290 nan 0.000 0.192 17 D N 2.332 122.754 120.400 0.037 0.000 2.423 17 D HA 0.653 5.291 4.640 -0.003 0.000 0.255 17 D C 0.679 176.967 176.300 -0.020 0.000 1.174 17 D CA 0.784 54.828 54.000 0.072 0.000 1.008 17 D CB 0.963 41.877 40.800 0.190 0.000 1.101 17 D HN 0.631 nan 8.370 nan 0.000 0.516 18 G N -0.159 108.589 108.800 -0.086 0.000 2.651 18 G HA2 0.331 4.290 3.960 -0.003 0.000 0.260 18 G HA3 0.331 4.290 3.960 -0.003 0.000 0.260 18 G C -2.276 172.642 174.900 0.030 0.000 1.216 18 G CA -0.777 44.083 45.100 -0.401 0.000 0.913 18 G HN 0.415 nan 8.290 nan 0.000 0.535 19 P HA 0.259 nan 4.420 nan 0.000 0.276 19 P C -0.935 176.534 177.300 0.282 0.000 1.235 19 P CA -0.080 63.115 63.100 0.159 0.000 0.772 19 P CB 1.054 32.831 31.700 0.129 0.000 0.871 20 K N 2.164 122.694 120.400 0.216 0.000 3.022 20 K HA 0.318 4.636 4.320 -0.003 0.000 0.178 20 K C -0.640 176.038 176.600 0.132 0.000 1.089 20 K CA -0.537 55.855 56.287 0.176 0.000 0.916 20 K CB 1.006 33.591 32.500 0.141 0.000 1.159 20 K HN 0.205 nan 8.250 nan 0.000 0.592 21 V N 1.881 121.875 119.914 0.134 0.000 2.465 21 V HA 0.174 4.292 4.120 -0.003 0.000 0.279 21 V C 0.424 176.593 176.094 0.124 0.000 1.045 21 V CA -0.737 61.641 62.300 0.131 0.000 0.938 21 V CB 1.077 32.978 31.823 0.130 0.000 0.986 21 V HN 0.414 nan 8.190 nan 0.000 0.467 22 K N 2.636 123.120 120.400 0.140 0.000 2.219 22 K HA 0.285 4.603 4.320 -0.003 0.000 0.258 22 K C -0.118 176.571 176.600 0.149 0.000 1.008 22 K CA -0.409 55.953 56.287 0.125 0.000 0.928 22 K CB 0.393 32.971 32.500 0.130 0.000 0.983 22 K HN 0.610 nan 8.250 nan 0.000 0.484 23 Q N 2.100 121.955 119.800 0.092 0.000 2.331 23 Q HA 0.068 4.407 4.340 -0.003 0.000 0.257 23 Q C -1.510 174.562 176.000 0.121 0.000 0.957 23 Q CA -0.378 55.467 55.803 0.070 0.000 0.923 23 Q CB 0.641 29.379 28.738 -0.001 0.000 1.212 23 Q HN 0.526 nan 8.270 nan 0.000 0.443 24 W N 6.842 128.161 121.300 0.032 0.000 2.253 24 W HA 0.264 4.923 4.660 -0.002 0.000 0.322 24 W C -2.182 174.361 176.519 0.041 0.000 1.342 24 W CA -1.872 55.536 57.345 0.106 0.000 1.218 24 W CB 0.840 30.476 29.460 0.293 0.000 1.205 24 W HN 0.587 nan 8.180 nan 0.000 0.551 25 P HA -0.029 nan 4.420 nan 0.000 0.263 25 P C -0.700 176.591 177.300 -0.014 0.000 1.175 25 P CA 0.829 63.836 63.100 -0.156 0.000 0.761 25 P CB 0.436 31.962 31.700 -0.289 0.000 0.794 26 L N 1.604 122.804 121.223 -0.037 0.000 2.333 26 L HA 0.519 4.857 4.340 -0.003 0.000 0.269 26 L C 1.019 177.840 176.870 -0.082 0.000 1.010 26 L CA -0.884 53.935 54.840 -0.035 0.000 0.818 26 L CB 1.885 43.919 42.059 -0.041 0.000 1.306 26 L HN 0.317 nan 8.230 nan 0.000 0.430 27 T N -3.340 111.156 114.554 -0.097 0.000 2.828 27 T HA 0.075 4.423 4.350 -0.003 0.000 0.290 27 T C 0.881 175.520 174.700 -0.103 0.000 1.019 27 T CA -0.388 61.655 62.100 -0.095 0.000 1.031 27 T CB 1.308 70.125 68.868 -0.085 0.000 1.001 27 T HN 0.796 nan 8.240 nan 0.000 0.531 28 E N 0.648 120.799 120.200 -0.083 0.000 2.085 28 E HA -0.258 4.090 4.350 -0.003 0.000 0.194 28 E C 1.995 178.523 176.600 -0.120 0.000 0.994 28 E CA 1.774 58.123 56.400 -0.086 0.000 0.801 28 E CB -0.143 29.523 29.700 -0.057 0.000 0.743 28 E HN 0.920 nan 8.360 nan 0.000 0.453 29 E N 0.456 120.588 120.200 -0.113 0.000 2.153 29 E HA -0.219 4.130 4.350 -0.003 0.000 0.194 29 E C 1.863 178.214 176.600 -0.415 0.000 0.988 29 E CA 1.130 57.437 56.400 -0.155 0.000 0.811 29 E CB -0.103 29.595 29.700 -0.003 0.000 0.746 29 E HN 0.200 nan 8.360 nan 0.000 0.466 30 K N 0.618 120.762 120.400 -0.428 0.000 2.128 30 K HA 0.089 4.407 4.320 -0.003 0.000 0.202 30 K C 2.301 178.669 176.600 -0.386 0.000 1.050 30 K CA 0.793 56.717 56.287 -0.605 0.000 0.966 30 K CB -0.071 32.190 32.500 -0.398 0.000 0.759 30 K HN 0.109 nan 8.250 nan 0.000 0.454 31 I N 2.027 122.456 120.570 -0.235 0.000 2.145 31 I HA -0.358 3.810 4.170 -0.003 0.000 0.244 31 I C 2.259 178.281 176.117 -0.158 0.000 1.075 31 I CA 1.595 62.801 61.300 -0.156 0.000 1.332 31 I CB -0.265 37.668 38.000 -0.111 0.000 1.033 31 I HN 0.179 nan 8.210 nan 0.000 0.410 32 K N 0.688 120.978 120.400 -0.183 0.000 2.025 32 K HA -0.115 4.204 4.320 -0.003 0.000 0.207 32 K C 2.304 178.782 176.600 -0.204 0.000 1.049 32 K CA 1.408 57.601 56.287 -0.157 0.000 0.933 32 K CB -0.288 32.132 32.500 -0.133 0.000 0.714 32 K HN 0.306 nan 8.250 nan 0.000 0.438 33 A N 1.584 124.179 122.820 -0.376 0.000 1.948 33 A HA -0.167 4.151 4.320 -0.003 0.000 0.220 33 A C 2.093 179.523 177.584 -0.257 0.000 1.177 33 A CA 1.412 53.167 52.037 -0.470 0.000 0.636 33 A CB -0.651 17.643 19.000 -1.177 0.000 0.815 33 A HN 0.187 nan 8.150 nan 0.000 0.449 34 L N -0.124 120.966 121.223 -0.222 0.000 2.240 34 L HA -0.104 4.234 4.340 -0.003 0.000 0.211 34 L C 2.620 179.466 176.870 -0.040 0.000 1.106 34 L CA 1.139 55.915 54.840 -0.107 0.000 0.793 34 L CB -0.398 41.611 42.059 -0.083 0.000 0.927 34 L HN 0.482 nan 8.230 nan 0.000 0.446 35 V N -3.301 116.589 119.914 -0.040 0.000 2.453 35 V HA -0.153 3.966 4.120 -0.003 0.000 0.247 35 V C 2.070 178.157 176.094 -0.011 0.000 1.048 35 V CA 1.164 63.467 62.300 0.004 0.000 1.049 35 V CB -0.540 31.282 31.823 -0.001 0.000 0.672 35 V HN 0.381 nan 8.190 nan 0.000 0.457 36 E N 0.660 120.841 120.200 -0.033 0.000 2.038 36 E HA -0.189 4.160 4.350 -0.003 0.000 0.195 36 E C 2.282 178.867 176.600 -0.025 0.000 1.000 36 E CA 2.195 58.582 56.400 -0.022 0.000 0.803 36 E CB -0.306 29.385 29.700 -0.015 0.000 0.750 36 E HN 0.661 nan 8.360 nan 0.000 0.448 37 I N 0.684 121.236 120.570 -0.030 0.000 2.163 37 I HA -0.320 3.848 4.170 -0.003 0.000 0.243 37 I C 2.515 178.574 176.117 -0.096 0.000 1.085 37 I CA 0.889 62.166 61.300 -0.038 0.000 1.347 37 I CB -0.298 37.690 38.000 -0.020 0.000 1.044 37 I HN 0.233 nan 8.210 nan 0.000 0.408 38 C N 0.152 119.383 119.300 -0.114 0.000 2.456 38 C HA -0.075 4.383 4.460 -0.003 0.000 0.279 38 C C 2.896 177.759 174.990 -0.212 0.000 1.427 38 C CA 0.984 59.839 59.018 -0.272 0.000 1.778 38 C CB -1.029 26.551 27.740 -0.268 0.000 1.842 38 C HN 0.525 nan 8.230 nan 0.000 0.531 39 T N 0.246 114.757 114.554 -0.071 0.000 2.735 39 T HA -0.101 4.247 4.350 -0.003 0.000 0.256 39 T C 1.863 176.528 174.700 -0.059 0.000 1.042 39 T CA 0.992 63.074 62.100 -0.029 0.000 1.147 39 T CB -0.222 68.644 68.868 -0.003 0.000 0.865 39 T HN 0.470 nan 8.240 nan 0.000 0.421 40 E N 1.137 121.301 120.200 -0.059 0.000 2.114 40 E HA -0.133 4.215 4.350 -0.003 0.000 0.199 40 E C 2.084 178.625 176.600 -0.099 0.000 1.008 40 E CA 1.283 57.648 56.400 -0.059 0.000 0.810 40 E CB -0.319 29.356 29.700 -0.041 0.000 0.739 40 E HN 0.519 nan 8.360 nan 0.000 0.456 41 M N -0.183 119.321 119.600 -0.161 0.000 2.394 41 M HA -0.088 4.390 4.480 -0.003 0.000 0.264 41 M C 2.164 178.334 176.300 -0.218 0.000 1.073 41 M CA 0.864 56.023 55.300 -0.235 0.000 1.111 41 M CB -0.003 32.397 32.600 -0.334 0.000 1.401 41 M HN 0.039 nan 8.290 nan 0.000 0.448 42 E N 0.647 120.740 120.200 -0.179 0.000 2.086 42 E HA -0.128 4.220 4.350 -0.003 0.000 0.190 42 E C 1.756 178.322 176.600 -0.057 0.000 0.975 42 E CA 0.821 57.157 56.400 -0.107 0.000 0.813 42 E CB 0.294 29.979 29.700 -0.026 0.000 0.768 42 E HN 0.376 nan 8.360 nan 0.000 0.457 43 K N 0.768 121.139 120.400 -0.048 0.000 2.032 43 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 43 K C 1.874 178.455 176.600 -0.032 0.000 1.048 43 K CA 1.724 57.993 56.287 -0.030 0.000 0.927 43 K CB -0.038 32.448 32.500 -0.023 0.000 0.712 43 K HN 0.110 nan 8.250 nan 0.000 0.441 44 E N -0.723 119.448 120.200 -0.049 0.000 2.516 44 E HA -0.035 4.313 4.350 -0.003 0.000 0.199 44 E C 0.855 177.430 176.600 -0.042 0.000 1.069 44 E CA 0.402 56.777 56.400 -0.042 0.000 0.876 44 E CB 0.150 29.816 29.700 -0.057 0.000 0.843 44 E HN 0.533 nan 8.360 nan 0.000 0.530 45 G N 1.463 110.231 108.800 -0.054 0.000 2.162 45 G HA2 -0.384 3.575 3.960 -0.003 0.000 0.260 45 G HA3 -0.384 3.575 3.960 -0.003 0.000 0.260 45 G C 0.869 175.741 174.900 -0.047 0.000 0.976 45 G CA 0.853 45.931 45.100 -0.037 0.000 0.655 45 G HN 0.274 nan 8.290 nan 0.000 0.533 46 K N -0.268 120.067 120.400 -0.108 0.000 2.057 46 K HA 0.213 4.532 4.320 -0.003 0.000 0.206 46 K C 1.621 178.132 176.600 -0.149 0.000 1.050 46 K CA 1.494 57.704 56.287 -0.129 0.000 0.935 46 K CB -0.011 32.295 32.500 -0.323 0.000 0.715 46 K HN 0.821 nan 8.250 nan 0.000 0.439 47 I N -2.561 117.851 120.570 -0.263 0.000 3.023 47 I HA 0.432 4.600 4.170 -0.003 0.000 0.312 47 I C -0.899 175.140 176.117 -0.130 0.000 1.056 47 I CA -1.033 60.091 61.300 -0.293 0.000 1.033 47 I CB 2.445 40.111 38.000 -0.557 0.000 1.233 47 I HN -0.171 nan 8.210 nan 0.000 0.462 48 S N 0.986 116.670 115.700 -0.027 0.000 2.541 48 S HA 0.481 4.949 4.470 -0.003 0.000 0.271 48 S C -0.783 173.883 174.600 0.110 0.000 1.133 48 S CA -1.215 57.022 58.200 0.060 0.000 0.876 48 S CB 1.538 64.743 63.200 0.008 0.000 1.105 48 S HN 0.666 nan 8.310 nan 0.000 0.470 49 K N 0.987 121.423 120.400 0.060 0.000 2.339 49 K HA 0.340 4.659 4.320 -0.003 0.000 0.260 49 K C -0.058 176.447 176.600 -0.159 0.000 0.989 49 K CA 0.204 56.378 56.287 -0.188 0.000 0.888 49 K CB 0.033 32.389 32.500 -0.241 0.000 0.983 49 K HN 0.758 nan 8.250 nan 0.000 0.515 50 I N -3.345 117.093 120.570 -0.220 0.000 2.913 50 I HA 0.442 4.610 4.170 -0.003 0.000 0.302 50 I C -0.055 175.968 176.117 -0.158 0.000 1.246 50 I CA -1.176 60.029 61.300 -0.158 0.000 1.010 50 I CB 1.985 39.899 38.000 -0.143 0.000 1.259 50 I HN 0.557 nan 8.210 nan 0.000 0.434 51 G N 2.297 111.024 108.800 -0.121 0.000 2.588 51 G HA2 0.570 4.528 3.960 -0.003 0.000 0.281 51 G HA3 0.570 4.528 3.960 -0.003 0.000 0.281 51 G C -1.906 172.926 174.900 -0.112 0.000 1.236 51 G CA -1.273 43.760 45.100 -0.111 0.000 0.969 51 G HN 0.621 nan 8.290 nan 0.000 0.504 52 P HA 0.033 nan 4.420 nan 0.000 0.249 52 P C 1.130 178.366 177.300 -0.108 0.000 1.229 52 P CA 0.350 63.387 63.100 -0.105 0.000 0.788 52 P CB 0.420 32.065 31.700 -0.092 0.000 1.072 53 E N -0.195 119.945 120.200 -0.100 0.000 2.463 53 E HA -0.125 4.223 4.350 -0.003 0.000 0.201 53 E C 0.177 176.699 176.600 -0.130 0.000 1.045 53 E CA 0.488 56.826 56.400 -0.102 0.000 0.872 53 E CB -0.866 28.785 29.700 -0.081 0.000 0.797 53 E HN 0.111 nan 8.360 nan 0.000 0.538 54 N N 2.328 120.947 118.700 -0.136 0.000 2.462 54 N HA 0.105 4.843 4.740 -0.003 0.000 0.242 54 N C -1.924 173.447 175.510 -0.231 0.000 1.010 54 N CA -1.972 50.984 53.050 -0.158 0.000 0.939 54 N CB 1.414 39.846 38.487 -0.091 0.000 1.127 54 N HN -0.063 nan 8.380 nan 0.000 0.509 55 P HA 0.100 nan 4.420 nan 0.000 0.257 55 P C -0.787 176.260 177.300 -0.423 0.000 1.281 55 P CA 0.188 63.021 63.100 -0.446 0.000 0.826 55 P CB -0.061 31.327 31.700 -0.520 0.000 1.237 56 Y N 0.469 120.768 120.300 -0.002 0.000 2.387 56 Y HA 0.568 5.116 4.550 -0.002 0.000 0.330 56 Y C 0.695 176.616 175.900 0.035 0.000 1.133 56 Y CA -0.970 57.152 58.100 0.037 0.000 1.152 56 Y CB 1.003 39.502 38.460 0.065 0.000 1.215 56 Y HN -0.170 nan 8.280 nan 0.000 0.466 57 N N -0.510 118.329 118.700 0.231 0.000 2.331 57 N HA 0.581 5.319 4.740 -0.003 0.000 0.280 57 N C -1.734 173.870 175.510 0.157 0.000 1.155 57 N CA -0.438 52.710 53.050 0.162 0.000 0.822 57 N CB 1.830 40.376 38.487 0.099 0.000 1.619 57 N HN 0.554 nan 8.380 nan 0.000 0.476 58 T N 2.319 116.955 114.554 0.136 0.000 2.861 58 T HA 0.552 4.900 4.350 -0.003 0.000 0.287 58 T C -2.768 171.917 174.700 -0.027 0.000 1.003 58 T CA -1.099 61.027 62.100 0.044 0.000 0.977 58 T CB 1.942 70.785 68.868 -0.041 0.000 0.996 58 T HN 0.298 nan 8.240 nan 0.000 0.448 59 P HA 0.317 nan 4.420 nan 0.000 0.271 59 P C -0.970 176.050 177.300 -0.466 0.000 1.218 59 P CA -0.455 62.500 63.100 -0.241 0.000 0.780 59 P CB 0.502 32.110 31.700 -0.154 0.000 0.901 60 V N -0.326 119.196 119.914 -0.653 0.000 2.876 60 V HA 0.754 4.872 4.120 -0.003 0.000 0.312 60 V C -0.952 174.647 176.094 -0.824 0.000 1.085 60 V CA -0.809 61.119 62.300 -0.621 0.000 0.945 60 V CB 1.598 33.152 31.823 -0.449 0.000 1.017 60 V HN 0.318 nan 8.190 nan 0.000 0.428 61 F N 0.915 120.819 119.950 -0.077 0.000 2.675 61 F HA 0.948 5.473 4.527 -0.003 0.000 0.324 61 F C 0.283 176.042 175.800 -0.068 0.000 1.106 61 F CA -0.569 57.377 58.000 -0.089 0.000 0.970 61 F CB 2.153 41.066 39.000 -0.146 0.000 1.385 61 F HN 0.879 nan 8.300 nan 0.000 0.489 62 A N 1.710 124.621 122.820 0.151 0.000 2.355 62 A HA 0.912 5.231 4.320 -0.003 0.000 0.317 62 A C -0.822 176.974 177.584 0.354 0.000 1.094 62 A CA -0.548 51.593 52.037 0.173 0.000 0.764 62 A CB 1.010 19.949 19.000 -0.103 0.000 1.230 62 A HN 0.793 nan 8.150 nan 0.000 0.448 63 I N -1.747 119.070 120.570 0.411 0.000 3.516 63 I HA 0.754 4.923 4.170 -0.003 0.000 0.307 63 I C -1.079 175.103 176.117 0.109 0.000 1.157 63 I CA -1.259 60.190 61.300 0.248 0.000 0.983 63 I CB 1.721 39.821 38.000 0.167 0.000 1.351 63 I HN 0.348 nan 8.210 nan 0.000 0.484 69 T N -0.922 113.537 114.554 -0.158 0.000 2.915 69 T HA 0.155 4.504 4.350 -0.003 0.000 0.269 69 T C 0.465 175.039 174.700 -0.211 0.000 1.071 69 T CA 1.014 63.011 62.100 -0.172 0.000 1.132 69 T CB -0.659 68.157 68.868 -0.088 0.000 0.878 69 T HN 0.595 nan 8.240 nan 0.000 0.479 70 K N 0.793 121.100 120.400 -0.155 0.000 2.218 70 K HA 0.442 4.760 4.320 -0.003 0.000 0.276 70 K C -0.687 175.829 176.600 -0.140 0.000 1.022 70 K CA -0.568 55.673 56.287 -0.077 0.000 0.946 70 K CB 0.497 32.991 32.500 -0.011 0.000 1.000 70 K HN 0.364 nan 8.250 nan 0.000 0.468 71 W N 1.705 123.008 121.300 0.004 0.000 2.253 71 W HA 0.420 5.078 4.660 -0.003 0.000 0.348 71 W C 0.492 177.021 176.519 0.016 0.000 1.229 71 W CA -0.297 57.052 57.345 0.006 0.000 1.335 71 W CB 0.795 30.257 29.460 0.004 0.000 1.165 71 W HN 0.322 nan 8.180 nan 0.000 0.631 72 R N 1.889 122.585 120.500 0.328 0.000 2.673 72 R HA 0.312 4.651 4.340 -0.003 0.000 0.281 72 R C -1.160 175.264 176.300 0.206 0.000 0.991 72 R CA -0.999 55.227 56.100 0.210 0.000 0.896 72 R CB 1.579 31.964 30.300 0.141 0.000 1.201 72 R HN 0.485 nan 8.270 nan 0.000 0.457 73 K N 3.834 124.326 120.400 0.153 0.000 2.258 73 K HA 0.238 4.556 4.320 -0.003 0.000 0.284 73 K C -1.248 175.425 176.600 0.122 0.000 1.051 73 K CA -0.508 55.840 56.287 0.101 0.000 0.923 73 K CB 0.801 33.327 32.500 0.044 0.000 1.046 73 K HN 0.337 nan 8.250 nan 0.000 0.474 74 L N 5.667 126.966 121.223 0.127 0.000 2.313 74 L HA 0.388 4.727 4.340 -0.003 0.000 0.283 74 L C -1.400 175.520 176.870 0.083 0.000 1.013 74 L CA -0.562 54.381 54.840 0.171 0.000 0.816 74 L CB 1.792 44.014 42.059 0.272 0.000 1.236 74 L HN 0.385 nan 8.230 nan 0.000 0.419 75 V N 3.727 123.638 119.914 -0.006 0.000 2.417 75 V HA 0.315 4.433 4.120 -0.003 0.000 0.291 75 V C -0.619 175.321 176.094 -0.257 0.000 1.024 75 V CA -0.671 61.458 62.300 -0.285 0.000 0.861 75 V CB 1.645 33.145 31.823 -0.538 0.000 0.985 75 V HN 0.712 nan 8.190 nan 0.000 0.436 76 D N 3.634 123.904 120.400 -0.217 0.000 2.494 76 D HA 0.257 4.896 4.640 -0.003 0.000 0.217 76 D C 0.001 176.220 176.300 -0.135 0.000 1.153 76 D CA -0.198 53.788 54.000 -0.024 0.000 0.954 76 D CB 0.136 41.067 40.800 0.218 0.000 1.034 76 D HN 0.349 nan 8.370 nan 0.000 0.518 77 F N 2.164 122.187 119.950 0.121 0.000 2.777 77 F HA 0.287 4.813 4.527 -0.002 0.000 0.291 77 F C 1.954 177.819 175.800 0.109 0.000 1.187 77 F CA -0.265 57.809 58.000 0.125 0.000 1.406 77 F CB 0.009 39.117 39.000 0.179 0.000 0.982 77 F HN 0.266 nan 8.300 nan 0.000 0.509 78 R N -0.095 120.512 120.500 0.179 0.000 2.075 78 R HA -0.110 4.229 4.340 -0.003 0.000 0.232 78 R C 1.971 178.348 176.300 0.128 0.000 1.126 78 R CA 1.100 57.259 56.100 0.098 0.000 0.963 78 R CB -0.048 30.227 30.300 -0.042 0.000 0.858 78 R HN 0.184 nan 8.270 nan 0.000 0.435 79 E N 0.763 121.043 120.200 0.133 0.000 2.072 79 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 79 E C 1.940 178.647 176.600 0.178 0.000 0.985 79 E CA 0.784 57.264 56.400 0.133 0.000 0.801 79 E CB -0.160 29.610 29.700 0.116 0.000 0.750 79 E HN 0.110 nan 8.360 nan 0.000 0.452 80 L N 1.896 123.265 121.223 0.244 0.000 2.056 80 L HA -0.133 4.205 4.340 -0.003 0.000 0.207 80 L C 1.560 178.661 176.870 0.385 0.000 1.078 80 L CA 1.587 56.585 54.840 0.264 0.000 0.749 80 L CB -0.716 41.518 42.059 0.291 0.000 0.901 80 L HN -0.007 nan 8.230 nan 0.000 0.433 81 N N 0.329 119.268 118.700 0.398 0.000 2.043 81 N HA -0.218 4.521 4.740 -0.003 0.000 0.193 81 N C 1.767 177.609 175.510 0.554 0.000 1.037 81 N CA 1.666 54.970 53.050 0.423 0.000 0.851 81 N CB -0.351 38.200 38.487 0.106 0.000 1.027 81 N HN 0.376 nan 8.380 nan 0.000 0.422 82 K N 0.482 121.087 120.400 0.341 0.000 2.173 82 K HA -0.086 4.233 4.320 -0.003 0.000 0.207 82 K C 1.588 178.309 176.600 0.202 0.000 1.046 82 K CA 1.223 57.662 56.287 0.254 0.000 0.929 82 K CB -0.068 32.523 32.500 0.151 0.000 0.720 82 K HN 0.187 nan 8.250 nan 0.000 0.453 83 R N -0.478 120.143 120.500 0.201 0.000 2.359 83 R HA 0.069 4.407 4.340 -0.003 0.000 0.231 83 R C 0.580 176.973 176.300 0.155 0.000 0.913 83 R CA 0.498 56.669 56.100 0.119 0.000 1.075 83 R CB 0.654 30.981 30.300 0.044 0.000 1.087 83 R HN 0.025 nan 8.270 nan 0.000 0.515 84 T N -0.656 114.083 114.554 0.307 0.000 3.043 84 T HA 0.013 4.361 4.350 -0.003 0.000 0.272 84 T C 1.216 175.962 174.700 0.077 0.000 0.990 84 T CA -0.269 62.051 62.100 0.366 0.000 0.897 84 T CB 0.655 69.968 68.868 0.741 0.000 1.111 84 T HN 0.140 nan 8.240 nan 0.000 0.529 85 Q N 1.726 121.437 119.800 -0.148 0.000 2.197 85 Q HA -0.232 4.107 4.340 -0.003 0.000 0.207 85 Q C 1.895 177.445 176.000 -0.751 0.000 0.984 85 Q CA 2.000 57.287 55.803 -0.860 0.000 0.869 85 Q CB -0.084 28.381 28.738 -0.455 0.000 0.906 85 Q HN 0.418 nan 8.270 nan 0.000 0.426 86 D N -0.737 119.472 120.400 -0.319 0.000 2.117 86 D HA -0.203 4.435 4.640 -0.003 0.000 0.197 86 D C 1.473 177.666 176.300 -0.178 0.000 0.987 86 D CA 1.246 55.121 54.000 -0.208 0.000 0.829 86 D CB -0.279 40.474 40.800 -0.078 0.000 0.961 86 D HN 0.372 nan 8.370 nan 0.000 0.460 87 F N 0.802 120.618 119.950 -0.223 0.000 2.060 87 F HA -0.076 4.449 4.527 -0.002 0.000 0.295 87 F C 2.094 177.805 175.800 -0.149 0.000 1.120 87 F CA 2.123 60.041 58.000 -0.137 0.000 1.205 87 F CB -0.611 38.361 39.000 -0.047 0.000 0.986 87 F HN 0.225 nan 8.300 nan 0.000 0.470 88 W N 0.417 121.714 121.300 -0.005 0.000 2.800 88 W HA 0.089 4.747 4.660 -0.004 0.000 0.249 88 W C 1.494 177.913 176.519 -0.166 0.000 1.294 88 W CA 0.850 58.088 57.345 -0.177 0.000 1.402 88 W CB -0.895 28.445 29.460 -0.199 0.000 1.126 88 W HN 0.299 nan 8.180 nan 0.000 0.652 89 E N 0.977 120.907 120.200 -0.449 0.000 2.182 89 E HA -0.124 4.224 4.350 -0.003 0.000 0.195 89 E C 2.345 178.814 176.600 -0.218 0.000 0.933 89 E CA 0.613 56.812 56.400 -0.335 0.000 0.940 89 E CB -0.085 29.220 29.700 -0.659 0.000 0.945 89 E HN -0.043 nan 8.360 nan 0.000 0.477 90 V N 0.861 120.619 119.914 -0.260 0.000 2.346 90 V HA -0.159 3.960 4.120 -0.003 0.000 0.244 90 V C 2.204 178.198 176.094 -0.166 0.000 1.037 90 V CA 2.378 64.572 62.300 -0.176 0.000 1.029 90 V CB -0.083 31.645 31.823 -0.158 0.000 0.663 90 V HN 0.383 nan 8.190 nan 0.000 0.454 91 Q N -0.740 118.930 119.800 -0.216 0.000 2.049 91 Q HA -0.036 4.302 4.340 -0.003 0.000 0.198 91 Q C 1.073 176.909 176.000 -0.274 0.000 0.971 91 Q CA 1.804 57.470 55.803 -0.229 0.000 0.833 91 Q CB 0.085 28.670 28.738 -0.256 0.000 0.896 91 Q HN 0.561 nan 8.270 nan 0.000 0.434 92 L N 0.967 121.969 121.223 -0.368 0.000 3.288 92 L HA 0.427 4.765 4.340 -0.003 0.000 0.293 92 L C 0.193 176.943 176.870 -0.200 0.000 1.294 92 L CA 0.022 54.656 54.840 -0.344 0.000 1.006 92 L CB 0.762 42.455 42.059 -0.610 0.000 1.407 92 L HN 0.200 nan 8.230 nan 0.000 0.592 93 G N 0.023 108.750 108.800 -0.122 0.000 2.664 93 G HA2 0.354 4.312 3.960 -0.003 0.000 0.242 93 G HA3 0.354 4.312 3.960 -0.003 0.000 0.242 93 G C -0.134 174.779 174.900 0.023 0.000 1.225 93 G CA -0.205 44.886 45.100 -0.016 0.000 0.849 93 G HN 0.181 nan 8.290 nan 0.000 0.581 94 I N 1.843 122.472 120.570 0.098 0.000 2.382 94 I HA 0.242 4.411 4.170 -0.003 0.000 0.286 94 I C -1.960 174.305 176.117 0.246 0.000 1.002 94 I CA -1.758 59.624 61.300 0.136 0.000 1.135 94 I CB 2.038 40.103 38.000 0.108 0.000 1.288 94 I HN 0.280 nan 8.210 nan 0.000 0.448 95 P HA 0.079 nan 4.420 nan 0.000 0.272 95 P C -0.783 176.690 177.300 0.289 0.000 1.223 95 P CA -0.098 63.126 63.100 0.207 0.000 0.784 95 P CB 0.418 32.189 31.700 0.118 0.000 0.923 96 H N 3.442 122.552 119.070 0.067 0.000 2.519 96 H HA 0.257 4.812 4.556 -0.002 0.000 0.316 96 H C -2.179 173.046 175.328 -0.172 0.000 1.065 96 H CA -2.037 53.882 56.048 -0.215 0.000 1.264 96 H CB 0.927 30.523 29.762 -0.276 0.000 1.413 96 H HN 0.250 nan 8.280 nan 0.000 0.465 97 P HA 0.130 nan 4.420 nan 0.000 0.281 97 P C 0.380 177.288 177.300 -0.653 0.000 1.286 97 P CA -0.320 62.494 63.100 -0.476 0.000 0.772 97 P CB 1.069 32.597 31.700 -0.286 0.000 0.862 98 A N 3.673 126.314 122.820 -0.299 0.000 2.172 98 A HA 0.013 4.332 4.320 -0.003 0.000 0.216 98 A C 2.091 179.587 177.584 -0.148 0.000 1.154 98 A CA 1.496 53.442 52.037 -0.152 0.000 0.701 98 A CB -1.022 17.967 19.000 -0.018 0.000 0.789 98 A HN 0.610 nan 8.150 nan 0.000 0.465 99 G N -0.595 108.107 108.800 -0.163 0.000 2.511 99 G HA2 0.023 3.982 3.960 -0.003 0.000 0.217 99 G HA3 0.023 3.982 3.960 -0.003 0.000 0.217 99 G C 1.318 176.138 174.900 -0.133 0.000 1.133 99 G CA 0.795 45.825 45.100 -0.117 0.000 0.792 99 G HN 0.394 nan 8.290 nan 0.000 0.539 100 L N 1.946 123.054 121.223 -0.192 0.000 1.990 100 L HA -0.125 4.214 4.340 -0.003 0.000 0.213 100 L C 2.974 179.748 176.870 -0.159 0.000 1.072 100 L CA 2.638 57.383 54.840 -0.159 0.000 0.755 100 L CB -0.580 41.350 42.059 -0.216 0.000 0.889 100 L HN 0.473 nan 8.230 nan 0.000 0.432 101 K N -0.980 119.313 120.400 -0.178 0.000 2.281 101 K HA -0.191 4.127 4.320 -0.003 0.000 0.203 101 K C 1.696 178.179 176.600 -0.195 0.000 1.046 101 K CA 1.493 57.660 56.287 -0.202 0.000 0.938 101 K CB -0.416 31.989 32.500 -0.158 0.000 0.737 101 K HN 0.347 nan 8.250 nan 0.000 0.458 102 K N 0.847 121.163 120.400 -0.139 0.000 2.432 102 K HA 0.053 4.371 4.320 -0.003 0.000 0.196 102 K C 0.188 176.722 176.600 -0.110 0.000 1.038 102 K CA 0.362 56.584 56.287 -0.108 0.000 0.986 102 K CB 0.147 32.603 32.500 -0.073 0.000 0.782 102 K HN 0.087 nan 8.250 nan 0.000 0.485 103 K N 1.517 121.843 120.400 -0.123 0.000 2.202 103 K HA 0.038 4.357 4.320 -0.003 0.000 0.264 103 K C 0.933 177.462 176.600 -0.118 0.000 1.010 103 K CA 0.096 56.328 56.287 -0.092 0.000 0.940 103 K CB 1.075 33.541 32.500 -0.058 0.000 0.983 103 K HN -0.095 nan 8.250 nan 0.000 0.475 104 K N 0.511 120.866 120.400 -0.075 0.000 2.057 104 K HA -0.044 4.274 4.320 -0.003 0.000 0.206 104 K C -0.116 176.468 176.600 -0.028 0.000 1.050 104 K CA 1.064 57.313 56.287 -0.064 0.000 0.935 104 K CB 0.285 32.757 32.500 -0.046 0.000 0.715 104 K HN 0.432 nan 8.250 nan 0.000 0.439 105 S N -0.142 115.493 115.700 -0.109 0.000 2.547 105 S HA 0.434 4.903 4.470 -0.003 0.000 0.281 105 S C -1.376 173.082 174.600 -0.236 0.000 1.118 105 S CA -0.917 57.121 58.200 -0.270 0.000 0.947 105 S CB 2.625 65.468 63.200 -0.595 0.000 1.053 105 S HN -0.043 nan 8.310 nan 0.000 0.482 106 V N 2.610 122.387 119.914 -0.228 0.000 2.531 106 V HA 0.557 4.675 4.120 -0.003 0.000 0.301 106 V C -0.313 175.800 176.094 0.031 0.000 1.034 106 V CA -0.500 61.794 62.300 -0.009 0.000 0.865 106 V CB 2.052 33.892 31.823 0.027 0.000 0.995 106 V HN 0.935 nan 8.190 nan 0.000 0.424 107 T N 4.177 118.829 114.554 0.162 0.000 2.824 107 T HA 0.600 4.948 4.350 -0.003 0.000 0.280 107 T C -0.296 174.415 174.700 0.018 0.000 0.995 107 T CA -0.408 61.763 62.100 0.118 0.000 1.009 107 T CB 1.755 70.743 68.868 0.201 0.000 0.955 107 T HN 0.346 nan 8.240 nan 0.000 0.452 108 V N 4.604 124.482 119.914 -0.060 0.000 2.427 108 V HA 0.533 4.652 4.120 -0.003 0.000 0.286 108 V C -0.244 175.747 176.094 -0.171 0.000 1.034 108 V CA -0.734 61.429 62.300 -0.228 0.000 0.893 108 V CB 1.145 32.808 31.823 -0.267 0.000 0.982 108 V HN 0.692 nan 8.190 nan 0.000 0.452 109 L N 3.046 124.149 121.223 -0.199 0.000 2.381 109 L HA 0.538 4.877 4.340 -0.003 0.000 0.268 109 L C -0.801 175.975 176.870 -0.156 0.000 0.997 109 L CA -0.650 54.101 54.840 -0.148 0.000 0.818 109 L CB 2.333 44.314 42.059 -0.129 0.000 1.310 109 L HN 0.560 nan 8.230 nan 0.000 0.416 110 D N 1.629 121.946 120.400 -0.138 0.000 2.339 110 D HA 0.286 4.925 4.640 -0.003 0.000 0.241 110 D C 0.229 176.416 176.300 -0.187 0.000 1.183 110 D CA -0.217 53.697 54.000 -0.143 0.000 0.859 110 D CB 1.325 42.052 40.800 -0.121 0.000 1.067 110 D HN 0.262 nan 8.370 nan 0.000 0.484 111 V N 2.213 121.981 119.914 -0.244 0.000 2.933 111 V HA 0.498 4.617 4.120 -0.003 0.000 0.374 111 V C 1.438 177.136 176.094 -0.660 0.000 1.321 111 V CA 0.033 62.115 62.300 -0.363 0.000 1.290 111 V CB 0.488 32.128 31.823 -0.304 0.000 1.346 111 V HN 0.477 nan 8.190 nan 0.000 0.560 112 G N 0.797 109.268 108.800 -0.548 0.000 2.421 112 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.217 112 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.217 112 G C 0.863 175.220 174.900 -0.905 0.000 1.143 112 G CA 1.043 45.724 45.100 -0.698 0.000 0.784 112 G HN 0.564 nan 8.290 nan 0.000 0.541 113 D N 0.816 120.822 120.400 -0.657 0.000 2.182 113 D HA 0.009 4.647 4.640 -0.003 0.000 0.201 113 D C 2.732 178.706 176.300 -0.543 0.000 0.986 113 D CA 1.060 54.710 54.000 -0.583 0.000 0.847 113 D CB -0.087 40.574 40.800 -0.231 0.000 0.942 113 D HN 0.301 nan 8.370 nan 0.000 0.467 114 A N 0.213 122.652 122.820 -0.635 0.000 1.940 114 A HA -0.279 4.039 4.320 -0.003 0.000 0.221 114 A C 1.783 179.006 177.584 -0.602 0.000 1.190 114 A CA 1.469 53.113 52.037 -0.655 0.000 0.647 114 A CB -1.329 17.053 19.000 -1.030 0.000 0.821 114 A HN 0.493 nan 8.150 nan 0.000 0.457 115 Y N -2.453 117.497 120.300 -0.583 0.000 2.571 115 Y HA -0.082 4.466 4.550 -0.003 0.000 0.294 115 Y C 1.816 177.747 175.900 0.053 0.000 1.141 115 Y CA -0.158 57.742 58.100 -0.334 0.000 1.308 115 Y CB -0.149 38.140 38.460 -0.285 0.000 1.002 115 Y HN 0.298 nan 8.280 nan 0.000 0.551 116 F N -0.452 119.571 119.950 0.121 0.000 2.558 116 F HA -0.073 4.452 4.527 -0.002 0.000 0.298 116 F C 1.689 177.582 175.800 0.155 0.000 1.119 116 F CA 0.242 58.333 58.000 0.152 0.000 1.451 116 F CB -0.655 38.413 39.000 0.115 0.000 1.091 116 F HN -0.183 nan 8.300 nan 0.000 0.563 117 S N -0.239 115.660 115.700 0.332 0.000 2.618 117 S HA 0.329 4.797 4.470 -0.003 0.000 0.242 117 S C 0.034 174.809 174.600 0.293 0.000 0.972 117 S CA -0.010 58.357 58.200 0.279 0.000 1.004 117 S CB -0.091 63.262 63.200 0.255 0.000 0.778 117 S HN -0.109 nan 8.310 nan 0.000 0.459 118 V N 3.744 123.845 119.914 0.311 0.000 2.567 118 V HA 0.367 4.486 4.120 -0.003 0.000 0.298 118 V C -2.589 173.659 176.094 0.257 0.000 1.047 118 V CA -2.082 60.398 62.300 0.301 0.000 0.880 118 V CB 2.297 34.360 31.823 0.400 0.000 1.009 118 V HN 0.086 nan 8.190 nan 0.000 0.429 119 P HA 0.245 nan 4.420 nan 0.000 0.271 119 P C -0.745 176.663 177.300 0.180 0.000 1.218 119 P CA -0.333 62.874 63.100 0.179 0.000 0.780 119 P CB 1.488 33.272 31.700 0.140 0.000 0.901 120 L N 2.409 123.737 121.223 0.176 0.000 2.307 120 L HA 0.336 4.674 4.340 -0.003 0.000 0.282 120 L C 0.169 177.123 176.870 0.140 0.000 1.051 120 L CA -0.490 54.450 54.840 0.168 0.000 0.804 120 L CB 0.264 42.432 42.059 0.182 0.000 1.197 120 L HN 0.269 nan 8.230 nan 0.000 0.431 121 D N 2.758 123.234 120.400 0.126 0.000 2.661 121 D HA -0.153 4.485 4.640 -0.003 0.000 0.244 121 D C 1.091 177.469 176.300 0.130 0.000 1.196 121 D CA 0.566 54.636 54.000 0.117 0.000 0.881 121 D CB 0.752 41.609 40.800 0.094 0.000 1.141 121 D HN 0.704 nan 8.370 nan 0.000 0.530 122 E N 3.161 123.417 120.200 0.094 0.000 2.130 122 E HA -0.244 4.104 4.350 -0.003 0.000 0.196 122 E C 0.962 177.591 176.600 0.049 0.000 0.998 122 E CA 1.692 58.131 56.400 0.066 0.000 0.806 122 E CB -0.022 29.708 29.700 0.050 0.000 0.738 122 E HN 0.534 nan 8.360 nan 0.000 0.459 123 D N -1.107 119.336 120.400 0.072 0.000 2.264 123 D HA -0.123 4.516 4.640 -0.003 0.000 0.208 123 D C 1.076 177.418 176.300 0.070 0.000 0.966 123 D CA 0.613 54.649 54.000 0.060 0.000 0.864 123 D CB -0.134 40.721 40.800 0.093 0.000 0.933 123 D HN 0.276 nan 8.370 nan 0.000 0.499 124 F N 1.050 120.975 119.950 -0.042 0.000 2.776 124 F HA 0.153 4.679 4.527 -0.002 0.000 0.300 124 F C 1.977 177.705 175.800 -0.120 0.000 1.116 124 F CA 0.066 58.044 58.000 -0.037 0.000 1.375 124 F CB 0.206 39.160 39.000 -0.077 0.000 1.109 124 F HN -0.255 nan 8.300 nan 0.000 0.585 125 R N 0.791 121.231 120.500 -0.101 0.000 2.148 125 R HA -0.119 4.219 4.340 -0.003 0.000 0.227 125 R C 2.226 178.399 176.300 -0.212 0.000 1.103 125 R CA 1.393 57.429 56.100 -0.108 0.000 0.983 125 R CB -0.337 29.960 30.300 -0.005 0.000 0.874 125 R HN 0.363 nan 8.270 nan 0.000 0.451 126 K N -0.049 120.139 120.400 -0.355 0.000 2.209 126 K HA -0.145 4.173 4.320 -0.003 0.000 0.204 126 K C 0.660 177.066 176.600 -0.324 0.000 1.048 126 K CA 1.321 57.419 56.287 -0.315 0.000 0.940 126 K CB -0.134 32.161 32.500 -0.342 0.000 0.729 126 K HN 0.194 nan 8.250 nan 0.000 0.451 127 Y N 2.465 122.493 120.300 -0.454 0.000 2.502 127 Y HA 0.027 4.576 4.550 -0.003 0.000 0.295 127 Y C 1.492 177.181 175.900 -0.351 0.000 1.193 127 Y CA 0.706 58.433 58.100 -0.622 0.000 1.295 127 Y CB -0.012 37.800 38.460 -1.079 0.000 1.059 127 Y HN 0.289 nan 8.280 nan 0.000 0.514 128 T N -3.232 111.297 114.554 -0.041 0.000 3.174 128 T HA 0.593 4.941 4.350 -0.003 0.000 0.269 128 T C 0.650 175.582 174.700 0.386 0.000 1.017 128 T CA -0.226 62.018 62.100 0.241 0.000 0.899 128 T CB -0.401 68.607 68.868 0.233 0.000 1.077 128 T HN 0.153 nan 8.240 nan 0.000 0.552 129 A N 1.943 124.897 122.820 0.223 0.000 2.477 129 A HA 0.605 4.923 4.320 -0.003 0.000 0.246 129 A C -0.150 177.575 177.584 0.235 0.000 1.078 129 A CA -0.496 51.622 52.037 0.136 0.000 0.770 129 A CB -0.420 18.624 19.000 0.073 0.000 1.011 129 A HN 0.802 nan 8.150 nan 0.000 0.494 130 F N -0.667 119.342 119.950 0.097 0.000 2.626 130 F HA 0.768 5.293 4.527 -0.003 0.000 0.311 130 F C -0.335 175.481 175.800 0.026 0.000 1.088 130 F CA -0.842 57.183 58.000 0.041 0.000 0.949 130 F CB 1.333 40.344 39.000 0.019 0.000 1.322 130 F HN 0.314 nan 8.300 nan 0.000 0.461 131 T N 3.144 117.791 114.554 0.156 0.000 2.797 131 T HA 0.551 4.899 4.350 -0.003 0.000 0.279 131 T C -0.211 174.564 174.700 0.124 0.000 0.991 131 T CA -0.419 61.706 62.100 0.041 0.000 0.979 131 T CB 1.250 70.112 68.868 -0.011 0.000 0.943 131 T HN 0.537 nan 8.240 nan 0.000 0.444 132 I N 6.325 126.953 120.570 0.096 0.000 2.337 132 I HA 0.261 4.430 4.170 -0.003 0.000 0.291 132 I C -1.848 174.262 176.117 -0.011 0.000 1.046 132 I CA -2.167 59.173 61.300 0.068 0.000 1.324 132 I CB 1.145 39.204 38.000 0.097 0.000 1.409 132 I HN 0.323 nan 8.210 nan 0.000 0.494 133 P HA 0.159 nan 4.420 nan 0.000 0.278 133 P C -0.834 176.431 177.300 -0.058 0.000 1.258 133 P CA -0.503 62.566 63.100 -0.052 0.000 0.811 133 P CB 1.553 33.218 31.700 -0.059 0.000 1.063 134 S N 1.006 116.668 115.700 -0.063 0.000 2.482 134 S HA 0.463 4.932 4.470 -0.003 0.000 0.303 134 S C 0.038 174.599 174.600 -0.064 0.000 1.091 134 S CA -0.912 57.251 58.200 -0.062 0.000 1.057 134 S CB -0.003 63.161 63.200 -0.060 0.000 1.031 134 S HN 0.253 nan 8.310 nan 0.000 0.485 135 I N 3.988 124.521 120.570 -0.062 0.000 2.775 135 I HA 0.027 4.195 4.170 -0.003 0.000 0.290 135 I C 1.219 177.301 176.117 -0.057 0.000 1.203 135 I CA 0.345 61.608 61.300 -0.062 0.000 1.433 135 I CB -0.163 37.803 38.000 -0.056 0.000 1.354 135 I HN 0.969 nan 8.210 nan 0.000 0.579 136 N N 5.231 123.895 118.700 -0.059 0.000 2.693 136 N HA -0.277 4.461 4.740 -0.003 0.000 0.249 136 N C -0.059 175.419 175.510 -0.054 0.000 1.119 136 N CA 1.081 54.099 53.050 -0.054 0.000 0.717 136 N CB -1.006 37.454 38.487 -0.045 0.000 1.071 136 N HN 0.805 nan 8.380 nan 0.000 0.555 137 N N -0.934 117.730 118.700 -0.060 0.000 2.710 137 N HA -0.271 4.468 4.740 -0.003 0.000 0.249 137 N C 0.850 176.329 175.510 -0.052 0.000 1.059 137 N CA 1.258 54.273 53.050 -0.058 0.000 0.720 137 N CB -0.985 37.467 38.487 -0.058 0.000 0.983 137 N HN 0.802 nan 8.380 nan 0.000 0.544 138 E N 0.371 120.541 120.200 -0.051 0.000 2.038 138 E HA -0.153 4.196 4.350 -0.003 0.000 0.195 138 E C 0.868 177.439 176.600 -0.049 0.000 1.000 138 E CA 1.685 58.057 56.400 -0.046 0.000 0.803 138 E CB 0.196 29.869 29.700 -0.044 0.000 0.750 138 E HN 0.554 nan 8.360 nan 0.000 0.448 139 T N -2.706 111.816 114.554 -0.054 0.000 2.950 139 T HA 0.355 4.703 4.350 -0.003 0.000 0.288 139 T C -2.172 172.489 174.700 -0.065 0.000 1.035 139 T CA -1.710 60.355 62.100 -0.059 0.000 1.028 139 T CB 1.504 70.335 68.868 -0.062 0.000 1.109 139 T HN -0.172 nan 8.240 nan 0.000 0.514 140 P HA 0.210 nan 4.420 nan 0.000 0.228 140 P C 0.769 178.017 177.300 -0.087 0.000 1.151 140 P CA 1.153 64.207 63.100 -0.077 0.000 0.770 140 P CB -0.556 31.095 31.700 -0.082 0.000 0.786 141 G N 0.163 108.909 108.800 -0.091 0.000 2.722 141 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.686 141 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.686 141 G C -0.536 174.283 174.900 -0.135 0.000 1.282 141 G CA -0.891 44.152 45.100 -0.094 0.000 0.817 141 G HN 0.152 nan 8.290 nan 0.000 0.605 142 I N 3.041 123.523 120.570 -0.147 0.000 2.347 142 I HA 0.227 4.395 4.170 -0.003 0.000 0.294 142 I C 1.227 177.109 176.117 -0.391 0.000 1.090 142 I CA -0.428 60.706 61.300 -0.276 0.000 1.314 142 I CB 0.372 38.248 38.000 -0.206 0.000 1.423 142 I HN 0.283 nan 8.210 nan 0.000 0.503 143 R N 5.657 125.872 120.500 -0.475 0.000 2.459 143 R HA 0.560 4.898 4.340 -0.003 0.000 0.281 143 R C -1.094 174.743 176.300 -0.772 0.000 1.050 143 R CA -0.534 55.279 56.100 -0.479 0.000 1.055 143 R CB 1.357 31.469 30.300 -0.314 0.000 1.045 143 R HN 0.402 nan 8.270 nan 0.000 0.495 144 Y N -0.624 119.316 120.300 -0.601 0.000 2.689 144 Y HA 0.258 4.807 4.550 -0.002 0.000 0.333 144 Y C -0.105 175.469 175.900 -0.544 0.000 1.190 144 Y CA -0.808 56.901 58.100 -0.651 0.000 1.063 144 Y CB 1.883 39.737 38.460 -1.010 0.000 1.294 144 Y HN 0.529 nan 8.280 nan 0.000 0.466 145 Q N -0.508 119.221 119.800 -0.119 0.000 2.575 145 Q HA 0.489 4.828 4.340 -0.003 0.000 0.290 145 Q C -2.244 173.775 176.000 0.032 0.000 0.963 145 Q CA -1.069 54.735 55.803 0.001 0.000 0.783 145 Q CB 2.129 30.875 28.738 0.013 0.000 1.467 145 Q HN 0.614 nan 8.270 nan 0.000 0.402 146 Y N 1.262 121.644 120.300 0.137 0.000 2.299 146 Y HA 0.277 4.826 4.550 -0.002 0.000 0.326 146 Y C 0.922 176.870 175.900 0.079 0.000 1.164 146 Y CA 0.209 58.389 58.100 0.134 0.000 1.234 146 Y CB 1.136 39.709 38.460 0.188 0.000 1.219 146 Y HN 0.694 nan 8.280 nan 0.000 0.497 147 N N 0.724 119.548 118.700 0.207 0.000 2.510 147 N HA 0.020 4.759 4.740 -0.003 0.000 0.186 147 N C 0.179 175.810 175.510 0.202 0.000 1.051 147 N CA 0.544 53.687 53.050 0.155 0.000 0.877 147 N CB 0.227 38.765 38.487 0.086 0.000 1.183 147 N HN 0.409 nan 8.380 nan 0.000 0.443 148 V N -0.233 119.842 119.914 0.268 0.000 3.403 148 V HA 0.393 4.512 4.120 -0.003 0.000 0.305 148 V C 0.667 176.970 176.094 0.348 0.000 1.060 148 V CA -0.997 61.488 62.300 0.308 0.000 1.053 148 V CB 0.398 32.432 31.823 0.352 0.000 1.198 148 V HN -0.061 nan 8.190 nan 0.000 0.447 149 L N 2.891 124.312 121.223 0.329 0.000 2.455 149 L HA 0.321 4.660 4.340 -0.003 0.000 0.272 149 L C -2.052 174.971 176.870 0.254 0.000 1.174 149 L CA -1.195 53.803 54.840 0.264 0.000 0.869 149 L CB 0.483 42.668 42.059 0.211 0.000 1.130 149 L HN 0.588 nan 8.230 nan 0.000 0.474 150 P HA 0.186 nan 4.420 nan 0.000 0.286 150 P C -1.238 176.088 177.300 0.042 0.000 1.261 150 P CA -0.742 62.185 63.100 -0.288 0.000 0.821 150 P CB 0.991 32.202 31.700 -0.814 0.000 1.013 151 Q N 0.486 120.404 119.800 0.197 0.000 2.373 151 Q HA 0.399 4.738 4.340 -0.003 0.000 0.255 151 Q C 1.267 177.450 176.000 0.304 0.000 0.980 151 Q CA 0.895 56.843 55.803 0.240 0.000 0.882 151 Q CB 0.071 28.924 28.738 0.191 0.000 1.249 151 Q HN 0.864 nan 8.270 nan 0.000 0.438 152 G N 1.082 110.044 108.800 0.271 0.000 2.268 152 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.240 152 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.240 152 G C -0.599 174.513 174.900 0.354 0.000 1.010 152 G CA -0.093 45.230 45.100 0.372 0.000 0.618 152 G HN 0.648 nan 8.290 nan 0.000 0.516 153 W N 2.639 123.857 121.300 -0.137 0.000 2.272 153 W HA 0.712 5.371 4.660 -0.002 0.000 0.318 153 W C 1.147 177.435 176.519 -0.385 0.000 1.255 153 W CA -0.441 56.640 57.345 -0.439 0.000 1.200 153 W CB 0.776 29.745 29.460 -0.818 0.000 1.170 153 W HN 0.033 nan 8.180 nan 0.000 0.549 154 K N 2.953 122.772 120.400 -0.968 0.000 2.296 154 K HA -0.012 4.306 4.320 -0.003 0.000 0.200 154 K C 2.062 177.944 176.600 -1.197 0.000 1.048 154 K CA 1.006 56.601 56.287 -1.153 0.000 0.966 154 K CB -0.123 31.319 32.500 -1.763 0.000 0.754 154 K HN 0.775 nan 8.250 nan 0.000 0.466 155 G N 0.680 108.223 108.800 -2.096 0.000 2.432 155 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.219 155 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.219 155 G C 1.467 175.739 174.900 -1.047 0.000 1.135 155 G CA 0.668 44.661 45.100 -1.845 0.000 0.767 155 G HN 0.153 nan 8.290 nan 0.000 0.550 156 S N 1.603 116.736 115.700 -0.945 0.000 2.359 156 S HA -0.106 4.363 4.470 -0.003 0.000 0.222 156 S C 0.326 174.500 174.600 -0.710 0.000 1.038 156 S CA 1.755 59.554 58.200 -0.667 0.000 1.051 156 S CB -0.865 61.801 63.200 -0.889 0.000 0.944 156 S HN 0.395 nan 8.310 nan 0.000 0.433 157 P HA -0.014 nan 4.420 nan 0.000 0.218 157 P C 1.270 178.486 177.300 -0.138 0.000 1.149 157 P CA 1.428 64.360 63.100 -0.281 0.000 0.817 157 P CB -0.161 31.418 31.700 -0.201 0.000 0.785 158 A N 0.458 123.148 122.820 -0.217 0.000 1.865 158 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 158 A C 2.386 179.917 177.584 -0.087 0.000 1.191 158 A CA 1.742 53.692 52.037 -0.144 0.000 0.623 158 A CB -1.610 17.298 19.000 -0.154 0.000 0.826 158 A HN 0.114 nan 8.150 nan 0.000 0.444 159 I N -2.329 118.229 120.570 -0.019 0.000 2.142 159 I HA -0.214 3.955 4.170 -0.003 0.000 0.240 159 I C 2.292 178.452 176.117 0.071 0.000 1.078 159 I CA 1.580 62.922 61.300 0.070 0.000 1.343 159 I CB -0.316 37.776 38.000 0.153 0.000 1.046 159 I HN 0.392 nan 8.210 nan 0.000 0.405 160 F N 2.011 121.927 119.950 -0.057 0.000 2.641 160 F HA -0.180 4.345 4.527 -0.002 0.000 0.298 160 F C 2.562 178.358 175.800 -0.007 0.000 1.146 160 F CA 0.915 58.922 58.000 0.011 0.000 1.464 160 F CB -0.273 38.793 39.000 0.111 0.000 1.101 160 F HN 0.188 nan 8.300 nan 0.000 0.585 161 Q N -0.219 119.594 119.800 0.022 0.000 2.124 161 Q HA -0.215 4.123 4.340 -0.003 0.000 0.202 161 Q C 2.269 178.188 176.000 -0.135 0.000 0.977 161 Q CA 1.919 57.705 55.803 -0.029 0.000 0.850 161 Q CB -0.970 27.755 28.738 -0.022 0.000 0.901 161 Q HN 0.445 nan 8.270 nan 0.000 0.429 162 S N 1.039 116.643 115.700 -0.160 0.000 2.370 162 S HA -0.167 4.301 4.470 -0.003 0.000 0.226 162 S C 2.080 176.522 174.600 -0.262 0.000 1.033 162 S CA 1.436 59.536 58.200 -0.167 0.000 1.011 162 S CB -0.619 62.506 63.200 -0.126 0.000 0.852 162 S HN 0.493 nan 8.310 nan 0.000 0.457 163 S N 1.563 116.996 115.700 -0.445 0.000 2.406 163 S HA 0.067 4.535 4.470 -0.003 0.000 0.228 163 S C 1.763 175.985 174.600 -0.631 0.000 1.020 163 S CA 1.224 59.049 58.200 -0.625 0.000 0.965 163 S CB -0.494 62.109 63.200 -0.995 0.000 0.798 163 S HN 0.510 nan 8.310 nan 0.000 0.488 164 M N 2.390 121.696 119.600 -0.489 0.000 2.132 164 M HA -0.037 4.442 4.480 -0.003 0.000 0.263 164 M C 2.028 178.210 176.300 -0.197 0.000 1.065 164 M CA 1.591 56.770 55.300 -0.201 0.000 1.122 164 M CB -1.427 31.196 32.600 0.039 0.000 1.365 164 M HN 0.146 nan 8.290 nan 0.000 0.411 165 T N 0.940 115.392 114.554 -0.170 0.000 2.720 165 T HA -0.167 4.181 4.350 -0.003 0.000 0.268 165 T C 1.769 176.382 174.700 -0.145 0.000 1.037 165 T CA 1.730 63.758 62.100 -0.120 0.000 1.144 165 T CB -0.155 68.660 68.868 -0.088 0.000 0.864 165 T HN 0.443 nan 8.240 nan 0.000 0.444 166 K N 0.544 120.813 120.400 -0.219 0.000 2.009 166 K HA -0.035 4.283 4.320 -0.003 0.000 0.210 166 K C 2.240 178.672 176.600 -0.281 0.000 1.049 166 K CA 1.369 57.524 56.287 -0.220 0.000 0.929 166 K CB -0.470 31.863 32.500 -0.278 0.000 0.714 166 K HN 0.336 nan 8.250 nan 0.000 0.440 167 I N 1.302 121.536 120.570 -0.561 0.000 2.194 167 I HA -0.306 3.863 4.170 -0.003 0.000 0.246 167 I C 2.205 178.215 176.117 -0.178 0.000 1.093 167 I CA 1.398 62.340 61.300 -0.597 0.000 1.355 167 I CB -0.254 37.317 38.000 -0.715 0.000 1.046 167 I HN 0.124 nan 8.210 nan 0.000 0.413 168 L N -0.250 120.885 121.223 -0.147 0.000 2.341 168 L HA -0.068 4.270 4.340 -0.003 0.000 0.214 168 L C 2.354 179.228 176.870 0.006 0.000 1.115 168 L CA 0.482 55.282 54.840 -0.068 0.000 0.820 168 L CB -0.385 41.638 42.059 -0.059 0.000 0.944 168 L HN 0.204 nan 8.230 nan 0.000 0.452 169 E N 0.668 120.868 120.200 -0.001 0.000 2.068 169 E HA -0.258 4.091 4.350 -0.003 0.000 0.207 169 E C -0.605 176.027 176.600 0.053 0.000 1.032 169 E CA 2.108 58.523 56.400 0.025 0.000 0.839 169 E CB -0.625 29.089 29.700 0.022 0.000 0.758 169 E HN 0.329 nan 8.360 nan 0.000 0.457 170 P HA -0.165 nan 4.420 nan 0.000 0.215 170 P C 1.060 178.398 177.300 0.063 0.000 1.153 170 P CA 1.089 64.262 63.100 0.122 0.000 0.853 170 P CB -0.131 31.723 31.700 0.257 0.000 0.788 171 F N 0.438 120.276 119.950 -0.186 0.000 2.134 171 F HA -0.141 4.386 4.527 0.001 0.000 0.299 171 F C 2.331 178.054 175.800 -0.129 0.000 1.097 171 F CA 1.474 59.308 58.000 -0.276 0.000 1.264 171 F CB -0.235 38.478 39.000 -0.479 0.000 1.001 171 F HN -0.277 nan 8.300 nan 0.000 0.479 172 R N 0.236 120.775 120.500 0.065 0.000 2.070 172 R HA -0.188 4.150 4.340 -0.003 0.000 0.233 172 R C 2.363 178.632 176.300 -0.051 0.000 1.137 172 R CA 1.688 57.798 56.100 0.016 0.000 0.945 172 R CB -0.571 29.754 30.300 0.041 0.000 0.845 172 R HN 0.248 nan 8.270 nan 0.000 0.430 173 K N 1.225 121.606 120.400 -0.033 0.000 2.044 173 K HA -0.243 4.075 4.320 -0.003 0.000 0.210 173 K C 1.980 178.535 176.600 -0.074 0.000 1.049 173 K CA 1.875 58.141 56.287 -0.035 0.000 0.927 173 K CB 0.015 32.511 32.500 -0.007 0.000 0.713 173 K HN 0.227 nan 8.250 nan 0.000 0.443 174 Q N -0.275 119.454 119.800 -0.118 0.000 2.297 174 Q HA -0.003 4.336 4.340 -0.003 0.000 0.204 174 Q C -0.203 175.661 176.000 -0.228 0.000 0.962 174 Q CA 0.641 56.350 55.803 -0.156 0.000 0.879 174 Q CB 0.252 28.892 28.738 -0.163 0.000 0.947 174 Q HN 0.338 nan 8.270 nan 0.000 0.462 175 N N 0.466 118.987 118.700 -0.299 0.000 2.750 175 N HA 0.151 4.890 4.740 -0.003 0.000 0.253 175 N C -2.521 172.895 175.510 -0.155 0.000 1.408 175 N CA -0.904 51.978 53.050 -0.280 0.000 0.780 175 N CB 1.523 39.709 38.487 -0.501 0.000 1.191 175 N HN 0.019 nan 8.380 nan 0.000 0.511 176 P HA 0.102 nan 4.420 nan 0.000 0.245 176 P C 0.235 177.516 177.300 -0.032 0.000 1.206 176 P CA 0.684 63.754 63.100 -0.050 0.000 0.781 176 P CB 0.496 32.172 31.700 -0.041 0.000 0.994 177 D N -0.595 119.783 120.400 -0.037 0.000 2.328 177 D HA 0.141 4.779 4.640 -0.003 0.000 0.221 177 D C 0.585 176.884 176.300 -0.001 0.000 1.072 177 D CA 0.194 54.183 54.000 -0.019 0.000 0.850 177 D CB 0.226 41.015 40.800 -0.020 0.000 0.922 177 D HN 0.248 nan 8.370 nan 0.000 0.516 178 I N 1.246 121.818 120.570 0.003 0.000 2.336 178 I HA 0.149 4.317 4.170 -0.003 0.000 0.292 178 I C -0.126 176.033 176.117 0.070 0.000 0.991 178 I CA -0.844 60.488 61.300 0.054 0.000 1.227 178 I CB 2.149 40.206 38.000 0.095 0.000 1.366 178 I HN -0.280 nan 8.210 nan 0.000 0.466 179 V N 8.402 128.359 119.914 0.072 0.000 2.483 179 V HA 0.598 4.717 4.120 -0.003 0.000 0.295 179 V C -0.599 175.557 176.094 0.104 0.000 1.035 179 V CA -0.275 62.063 62.300 0.064 0.000 0.896 179 V CB 1.721 33.554 31.823 0.018 0.000 0.986 179 V HN 0.574 nan 8.190 nan 0.000 0.447 180 I N 7.223 127.863 120.570 0.117 0.000 2.499 180 I HA 0.462 4.631 4.170 -0.003 0.000 0.288 180 I C -1.470 174.777 176.117 0.217 0.000 1.048 180 I CA -0.555 60.833 61.300 0.146 0.000 1.062 180 I CB 1.954 40.010 38.000 0.093 0.000 1.238 180 I HN 0.764 nan 8.210 nan 0.000 0.426 181 Y N 5.714 126.091 120.300 0.128 0.000 2.446 181 Y HA 0.482 5.029 4.550 -0.004 0.000 0.345 181 Y C -0.812 175.246 175.900 0.263 0.000 0.984 181 Y CA -0.738 57.454 58.100 0.154 0.000 1.058 181 Y CB 1.729 40.254 38.460 0.108 0.000 1.220 181 Y HN 0.504 nan 8.280 nan 0.000 0.455 182 Q N 5.266 124.805 119.800 -0.435 0.000 2.325 182 Q HA 0.306 4.644 4.340 -0.003 0.000 0.262 182 Q C -2.193 173.513 176.000 -0.490 0.000 0.968 182 Q CA -0.798 54.849 55.803 -0.261 0.000 0.877 182 Q CB 1.213 29.884 28.738 -0.112 0.000 1.253 182 Q HN 0.783 nan 8.270 nan 0.000 0.448 183 Y N 6.045 126.238 120.300 -0.179 0.000 2.361 183 Y HA 0.251 4.799 4.550 -0.003 0.000 0.337 183 Y C 0.352 176.333 175.900 0.136 0.000 0.965 183 Y CA -0.379 57.692 58.100 -0.047 0.000 1.091 183 Y CB 0.852 39.392 38.460 0.132 0.000 1.182 183 Y HN 0.864 nan 8.280 nan 0.000 0.450 184 M N 1.571 120.939 119.600 -0.386 0.000 7.319 184 M HA -0.400 4.078 4.480 -0.003 0.000 0.297 184 M C 0.123 176.487 176.300 0.107 0.000 0.480 184 M CA 2.269 57.459 55.300 -0.183 0.000 1.311 184 M CB -1.401 31.196 32.600 -0.005 0.000 0.421 184 M HN 0.701 nan 8.290 nan 0.000 0.598 185 D N 1.040 121.555 120.400 0.191 0.000 2.363 185 D HA 0.239 4.877 4.640 -0.003 0.000 0.214 185 D C -0.309 175.998 176.300 0.012 0.000 1.093 185 D CA 0.389 54.463 54.000 0.123 0.000 0.837 185 D CB 0.181 41.022 40.800 0.068 0.000 0.948 185 D HN 0.334 nan 8.370 nan 0.000 0.507 186 D N 0.461 120.922 120.400 0.101 0.000 2.481 186 D HA 0.306 4.944 4.640 -0.003 0.000 0.244 186 D C -0.041 176.258 176.300 -0.001 0.000 1.057 186 D CA -0.462 53.540 54.000 0.004 0.000 0.848 186 D CB 2.554 43.357 40.800 0.005 0.000 1.388 186 D HN -0.079 nan 8.370 nan 0.000 0.475 187 L N 2.155 123.313 121.223 -0.108 0.000 2.275 187 L HA 0.291 4.630 4.340 -0.003 0.000 0.288 187 L C -0.779 176.019 176.870 -0.120 0.000 1.046 187 L CA -0.728 54.087 54.840 -0.043 0.000 0.805 187 L CB 0.625 42.643 42.059 -0.069 0.000 1.193 187 L HN 0.268 nan 8.230 nan 0.000 0.426 188 Y N 3.227 123.598 120.300 0.118 0.000 2.385 188 Y HA 0.349 4.897 4.550 -0.003 0.000 0.341 188 Y C -0.012 175.958 175.900 0.116 0.000 0.965 188 Y CA -0.632 57.560 58.100 0.152 0.000 1.180 188 Y CB 1.399 40.008 38.460 0.249 0.000 1.139 188 Y HN 0.159 nan 8.280 nan 0.000 0.502 189 V N 3.678 123.692 119.914 0.167 0.000 2.376 189 V HA 0.682 4.801 4.120 -0.003 0.000 0.287 189 V C 0.241 176.436 176.094 0.169 0.000 1.015 189 V CA -0.716 61.656 62.300 0.120 0.000 0.834 189 V CB 1.307 33.137 31.823 0.013 0.000 1.001 189 V HN 0.891 nan 8.190 nan 0.000 0.428 190 G N 2.907 111.807 108.800 0.167 0.000 2.495 190 G HA2 0.769 4.727 3.960 -0.003 0.000 0.318 190 G HA3 0.769 4.727 3.960 -0.003 0.000 0.318 190 G C -0.540 174.465 174.900 0.175 0.000 1.257 190 G CA -0.232 44.978 45.100 0.183 0.000 0.962 190 G HN 0.894 nan 8.290 nan 0.000 0.483 191 S N -0.261 115.581 115.700 0.237 0.000 2.638 191 S HA 0.516 4.984 4.470 -0.003 0.000 0.274 191 S C -0.798 173.873 174.600 0.118 0.000 1.157 191 S CA -0.767 57.541 58.200 0.181 0.000 0.826 191 S CB 2.396 65.741 63.200 0.242 0.000 1.139 191 S HN 0.309 nan 8.310 nan 0.000 0.474 192 D N 0.524 120.967 120.400 0.070 0.000 2.368 192 D HA 0.267 4.906 4.640 -0.003 0.000 0.218 192 D C 0.077 176.400 176.300 0.038 0.000 1.112 192 D CA -0.007 54.010 54.000 0.029 0.000 0.834 192 D CB 0.017 40.820 40.800 0.004 0.000 0.953 192 D HN 0.244 nan 8.370 nan 0.000 0.505 193 L N 1.220 122.493 121.223 0.083 0.000 2.479 193 L HA 0.071 4.409 4.340 -0.003 0.000 0.270 193 L C 1.121 178.026 176.870 0.058 0.000 1.236 193 L CA 0.037 54.921 54.840 0.074 0.000 0.823 193 L CB -0.008 42.113 42.059 0.104 0.000 1.098 193 L HN -0.115 nan 8.230 nan 0.000 0.500 194 E N 0.040 120.262 120.200 0.037 0.000 2.404 194 E HA -0.045 4.304 4.350 -0.003 0.000 0.261 194 E C 1.137 177.763 176.600 0.043 0.000 1.074 194 E CA -0.084 56.326 56.400 0.017 0.000 0.917 194 E CB 0.571 30.274 29.700 0.004 0.000 0.965 194 E HN 0.432 nan 8.360 nan 0.000 0.433 195 I N 2.680 123.254 120.570 0.008 0.000 2.194 195 I HA -0.211 3.957 4.170 -0.003 0.000 0.246 195 I C 1.795 177.941 176.117 0.048 0.000 1.093 195 I CA 2.201 63.508 61.300 0.013 0.000 1.355 195 I CB -0.630 37.341 38.000 -0.048 0.000 1.046 195 I HN 0.693 nan 8.210 nan 0.000 0.413 196 G N -0.867 107.948 108.800 0.024 0.000 2.421 196 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.216 196 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.216 196 G C 1.531 176.462 174.900 0.051 0.000 1.171 196 G CA 0.826 45.942 45.100 0.027 0.000 0.775 196 G HN 0.537 nan 8.290 nan 0.000 0.543 197 Q N -0.821 119.013 119.800 0.057 0.000 2.167 197 Q HA -0.075 4.263 4.340 -0.003 0.000 0.202 197 Q C 2.203 178.251 176.000 0.080 0.000 0.970 197 Q CA 1.273 57.110 55.803 0.056 0.000 0.855 197 Q CB -0.225 28.540 28.738 0.045 0.000 0.911 197 Q HN 0.764 nan 8.270 nan 0.000 0.438 198 H N 1.010 120.093 119.070 0.022 0.000 2.293 198 H HA -0.060 4.494 4.556 -0.003 0.000 0.300 198 H C 2.034 177.389 175.328 0.045 0.000 1.082 198 H CA 1.838 57.907 56.048 0.035 0.000 1.308 198 H CB 0.236 30.013 29.762 0.025 0.000 1.375 198 H HN 0.007 nan 8.280 nan 0.000 0.495 199 R N -0.638 119.946 120.500 0.140 0.000 2.083 199 R HA -0.113 4.226 4.340 -0.003 0.000 0.237 199 R C 2.423 178.744 176.300 0.034 0.000 1.137 199 R CA 1.959 58.108 56.100 0.080 0.000 0.951 199 R CB -0.446 29.901 30.300 0.079 0.000 0.851 199 R HN 0.376 nan 8.270 nan 0.000 0.434 200 T N 1.173 115.751 114.554 0.041 0.000 2.737 200 T HA -0.142 4.206 4.350 -0.003 0.000 0.269 200 T C 1.630 176.364 174.700 0.056 0.000 1.040 200 T CA 1.203 63.330 62.100 0.044 0.000 1.142 200 T CB -0.038 68.855 68.868 0.041 0.000 0.861 200 T HN 0.138 nan 8.240 nan 0.000 0.456 201 K N 0.579 121.002 120.400 0.039 0.000 2.155 201 K HA 0.107 4.426 4.320 -0.003 0.000 0.203 201 K C 2.215 178.886 176.600 0.119 0.000 1.052 201 K CA 0.544 56.899 56.287 0.114 0.000 0.948 201 K CB -0.295 32.250 32.500 0.075 0.000 0.728 201 K HN 0.336 nan 8.250 nan 0.000 0.448 202 I N 1.157 121.701 120.570 -0.044 0.000 2.202 202 I HA -0.219 3.949 4.170 -0.003 0.000 0.242 202 I C 2.398 178.492 176.117 -0.037 0.000 1.091 202 I CA 1.248 62.495 61.300 -0.088 0.000 1.368 202 I CB -0.924 37.022 38.000 -0.090 0.000 1.058 202 I HN 0.184 nan 8.210 nan 0.000 0.410 203 E N 1.614 121.823 120.200 0.015 0.000 2.118 203 E HA -0.239 4.110 4.350 -0.003 0.000 0.195 203 E C 2.005 178.643 176.600 0.064 0.000 0.992 203 E CA 1.590 58.010 56.400 0.033 0.000 0.804 203 E CB -0.141 29.585 29.700 0.044 0.000 0.741 203 E HN 0.444 nan 8.360 nan 0.000 0.458 204 E N -0.397 119.879 120.200 0.126 0.000 2.058 204 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 204 E C 2.074 178.842 176.600 0.280 0.000 0.997 204 E CA 1.203 57.752 56.400 0.248 0.000 0.801 204 E CB -0.244 29.690 29.700 0.390 0.000 0.746 204 E HN 0.264 nan 8.360 nan 0.000 0.450 205 L N 1.365 122.570 121.223 -0.030 0.000 2.131 205 L HA -0.168 4.171 4.340 -0.003 0.000 0.210 205 L C 2.178 178.978 176.870 -0.117 0.000 1.092 205 L CA 1.516 56.097 54.840 -0.432 0.000 0.759 205 L CB -0.141 41.374 42.059 -0.907 0.000 0.903 205 L HN -0.033 nan 8.230 nan 0.000 0.435 206 R N -1.062 119.408 120.500 -0.051 0.000 2.083 206 R HA -0.168 4.170 4.340 -0.003 0.000 0.237 206 R C 2.197 178.523 176.300 0.042 0.000 1.137 206 R CA 1.545 57.637 56.100 -0.013 0.000 0.951 206 R CB -0.408 29.886 30.300 -0.010 0.000 0.851 206 R HN 0.479 nan 8.270 nan 0.000 0.434 207 Q N -0.016 119.824 119.800 0.067 0.000 2.061 207 Q HA -0.178 4.161 4.340 -0.003 0.000 0.204 207 Q C 2.010 178.050 176.000 0.066 0.000 0.984 207 Q CA 1.727 57.557 55.803 0.045 0.000 0.846 207 Q CB -0.702 28.042 28.738 0.009 0.000 0.902 207 Q HN 0.555 nan 8.270 nan 0.000 0.421 208 H N 0.712 119.828 119.070 0.077 0.000 2.265 208 H HA -0.141 4.413 4.556 -0.003 0.000 0.293 208 H C 2.270 177.724 175.328 0.210 0.000 1.089 208 H CA 1.847 57.981 56.048 0.142 0.000 1.244 208 H CB -0.430 29.387 29.762 0.093 0.000 1.355 208 H HN 0.087 nan 8.280 nan 0.000 0.485 209 L N -0.435 120.928 121.223 0.232 0.000 2.012 209 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 209 L C 2.431 179.431 176.870 0.217 0.000 1.073 209 L CA 0.510 55.459 54.840 0.181 0.000 0.748 209 L CB -0.479 41.607 42.059 0.044 0.000 0.891 209 L HN 0.285 nan 8.230 nan 0.000 0.431 210 L N 0.219 121.523 121.223 0.134 0.000 2.034 210 L HA -0.279 4.059 4.340 -0.003 0.000 0.217 210 L C 2.668 179.600 176.870 0.103 0.000 1.077 210 L CA 1.979 56.874 54.840 0.091 0.000 0.769 210 L CB -0.884 41.204 42.059 0.048 0.000 0.890 210 L HN 0.239 nan 8.230 nan 0.000 0.435 211 R N -2.114 118.456 120.500 0.116 0.000 2.293 211 R HA -0.177 4.162 4.340 -0.003 0.000 0.219 211 R C 1.694 177.922 176.300 -0.120 0.000 1.091 211 R CA 1.071 57.161 56.100 -0.016 0.000 1.004 211 R CB -0.512 29.745 30.300 -0.071 0.000 0.865 211 R HN 0.489 nan 8.270 nan 0.000 0.469 212 W N -3.027 118.300 121.300 0.045 0.000 2.842 212 W HA 0.391 5.049 4.660 -0.004 0.000 0.267 212 W C 1.434 177.995 176.519 0.070 0.000 1.219 212 W CA 0.717 58.103 57.345 0.067 0.000 1.458 212 W CB 0.611 30.128 29.460 0.094 0.000 1.006 212 W HN 0.155 nan 8.180 nan 0.000 0.603 213 G N -1.312 107.637 108.800 0.248 0.000 3.845 213 G HA2 -0.021 3.938 3.960 -0.003 0.000 0.198 213 G HA3 -0.021 3.938 3.960 -0.003 0.000 0.198 213 G C -0.023 174.925 174.900 0.081 0.000 0.890 213 G CA -0.607 44.585 45.100 0.154 0.000 0.885 213 G HN -0.059 nan 8.290 nan 0.000 0.407 230 M N 1.520 121.128 119.600 0.013 0.000 6.823 230 M HA -0.340 4.138 4.480 -0.003 0.000 0.281 230 M C 1.146 177.398 176.300 -0.080 0.000 0.462 230 M CA 4.314 59.521 55.300 -0.154 0.000 1.245 230 M CB -1.722 30.508 32.600 -0.616 0.000 0.802 230 M HN 2.288 nan 8.290 nan 0.000 0.412 231 G N 0.248 108.923 108.800 -0.207 0.000 2.623 231 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.281 231 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.281 231 G C -0.210 174.740 174.900 0.083 0.000 1.087 231 G CA 0.918 45.989 45.100 -0.048 0.000 1.244 231 G HN 1.383 nan 8.290 nan 0.000 0.544 232 Y N -0.673 119.547 120.300 -0.133 0.000 2.793 232 Y HA -0.342 4.207 4.550 -0.003 0.000 0.472 232 Y C 0.882 176.724 175.900 -0.096 0.000 1.181 232 Y CA 2.333 60.380 58.100 -0.089 0.000 2.680 232 Y CB -0.865 37.576 38.460 -0.031 0.000 1.139 232 Y HN 0.699 nan 8.280 nan 0.000 0.602 233 E N 1.049 121.327 120.200 0.130 0.000 2.317 233 E HA 0.586 4.935 4.350 -0.003 0.000 0.270 233 E C -1.286 175.133 176.600 -0.302 0.000 0.885 233 E CA -0.566 55.777 56.400 -0.095 0.000 0.760 233 E CB 2.081 31.663 29.700 -0.196 0.000 1.227 233 E HN 0.281 nan 8.360 nan 0.000 0.434 234 L N 2.212 123.293 121.223 -0.237 0.000 2.453 234 L HA 0.349 4.687 4.340 -0.003 0.000 0.261 234 L C 0.073 176.583 176.870 -0.600 0.000 1.179 234 L CA -0.400 54.341 54.840 -0.165 0.000 0.813 234 L CB 0.383 42.512 42.059 0.117 0.000 1.110 234 L HN 0.513 nan 8.230 nan 0.000 0.466 235 H N 0.985 119.964 119.070 -0.152 0.000 2.488 235 H HA 0.189 4.743 4.556 -0.003 0.000 0.237 235 H C -2.028 172.864 175.328 -0.727 0.000 1.395 235 H CA -1.543 54.314 56.048 -0.319 0.000 1.491 235 H CB 1.038 30.707 29.762 -0.154 0.000 1.567 235 H HN 0.359 nan 8.280 nan 0.000 0.508 236 P HA -0.186 nan 4.420 nan 0.000 0.216 236 P C 1.459 178.318 177.300 -0.735 0.000 1.153 236 P CA 1.479 63.654 63.100 -1.541 0.000 0.858 236 P CB 0.374 31.497 31.700 -0.962 0.000 0.789 237 D N 0.020 120.194 120.400 -0.377 0.000 2.218 237 D HA -0.182 4.456 4.640 -0.003 0.000 0.204 237 D C 0.979 177.229 176.300 -0.084 0.000 0.976 237 D CA 1.295 55.193 54.000 -0.170 0.000 0.853 237 D CB -1.063 39.668 40.800 -0.116 0.000 0.939 237 D HN 0.189 nan 8.370 nan 0.000 0.481 238 K N -0.260 120.084 120.400 -0.093 0.000 2.596 238 K HA 0.069 4.387 4.320 -0.003 0.000 0.211 238 K C -0.420 176.313 176.600 0.221 0.000 1.046 238 K CA -0.431 55.880 56.287 0.041 0.000 1.202 238 K CB 0.067 32.588 32.500 0.034 0.000 0.925 238 K HN 0.139 nan 8.250 nan 0.000 0.486 239 W N 2.143 123.473 121.300 0.050 0.000 2.390 239 W HA 0.190 4.849 4.660 -0.001 0.000 0.312 239 W C 0.677 177.223 176.519 0.045 0.000 1.123 239 W CA -0.821 56.558 57.345 0.057 0.000 1.202 239 W CB 0.914 30.401 29.460 0.045 0.000 1.251 239 W HN -0.013 nan 8.180 nan 0.000 0.511 240 T N -0.926 113.785 114.554 0.262 0.000 2.903 240 T HA 0.568 4.916 4.350 -0.003 0.000 0.299 240 T C -0.262 174.507 174.700 0.114 0.000 1.093 240 T CA -0.990 61.206 62.100 0.160 0.000 1.002 240 T CB 1.325 70.267 68.868 0.124 0.000 1.127 240 T HN 0.383 nan 8.240 nan 0.000 0.488 241 V N -0.007 119.966 119.914 0.097 0.000 2.872 241 V HA 0.398 4.516 4.120 -0.003 0.000 0.307 241 V C 0.310 176.439 176.094 0.058 0.000 1.072 241 V CA -0.442 61.902 62.300 0.074 0.000 1.148 241 V CB 0.272 32.157 31.823 0.102 0.000 0.954 241 V HN 1.020 nan 8.190 nan 0.000 0.490 242 Q N 5.287 125.104 119.800 0.028 0.000 2.441 242 Q HA 0.475 4.814 4.340 -0.003 0.000 0.234 242 Q C -2.550 173.507 176.000 0.095 0.000 1.078 242 Q CA -1.923 53.904 55.803 0.040 0.000 0.907 242 Q CB 0.673 29.404 28.738 -0.013 0.000 1.269 242 Q HN 0.746 nan 8.270 nan 0.000 0.502 243 P HA 0.031 nan 4.420 nan 0.000 0.269 243 P C -0.511 176.866 177.300 0.129 0.000 1.209 243 P CA -0.003 63.153 63.100 0.094 0.000 0.776 243 P CB 0.524 32.253 31.700 0.049 0.000 0.876 244 I N 2.151 122.807 120.570 0.144 0.000 2.671 244 I HA -0.043 4.125 4.170 -0.003 0.000 0.285 244 I C 0.532 176.703 176.117 0.090 0.000 1.148 244 I CA 0.020 61.417 61.300 0.161 0.000 1.386 244 I CB -0.074 38.031 38.000 0.174 0.000 1.406 244 I HN 0.109 nan 8.210 nan 0.000 0.540 245 V N 6.750 126.722 119.914 0.097 0.000 2.405 245 V HA 0.343 4.461 4.120 -0.003 0.000 0.264 245 V C -0.033 176.106 176.094 0.076 0.000 1.048 245 V CA -0.603 61.741 62.300 0.073 0.000 0.966 245 V CB 0.378 32.240 31.823 0.065 0.000 1.015 245 V HN 0.437 nan 8.190 nan 0.000 0.477 246 L N 8.178 129.448 121.223 0.077 0.000 2.260 246 L HA 0.486 4.824 4.340 -0.003 0.000 0.289 246 L C -1.694 175.257 176.870 0.135 0.000 1.057 246 L CA -1.631 53.279 54.840 0.117 0.000 0.811 246 L CB 1.270 43.392 42.059 0.105 0.000 1.184 246 L HN 0.498 nan 8.230 nan 0.000 0.429 247 P HA 0.052 nan 4.420 nan 0.000 0.272 247 P C 0.062 177.464 177.300 0.170 0.000 1.223 247 P CA -0.273 62.866 63.100 0.065 0.000 0.784 247 P CB 1.597 33.246 31.700 -0.085 0.000 0.923 248 E N 1.172 121.431 120.200 0.098 0.000 2.102 248 E HA -0.006 4.343 4.350 -0.003 0.000 0.190 248 E C -0.269 176.442 176.600 0.186 0.000 0.971 248 E CA 0.071 56.581 56.400 0.182 0.000 0.821 248 E CB -0.023 29.737 29.700 0.100 0.000 0.777 248 E HN 0.337 nan 8.360 nan 0.000 0.460 249 K N 1.652 122.003 120.400 -0.082 0.000 6.478 249 K HA -0.164 4.154 4.320 -0.003 0.000 0.706 249 K C 0.096 176.647 176.600 -0.080 0.000 2.136 249 K CA 0.346 56.452 56.287 -0.302 0.000 1.616 249 K CB -0.154 31.691 32.500 -1.092 0.000 1.834 249 K HN 0.427 nan 8.250 nan 0.000 0.304 250 D N 0.901 121.262 120.400 -0.066 0.000 2.126 250 D HA -0.159 4.479 4.640 -0.003 0.000 0.190 250 D C 0.679 177.010 176.300 0.050 0.000 1.001 250 D CA 1.579 55.583 54.000 0.007 0.000 0.841 250 D CB 0.047 40.836 40.800 -0.018 0.000 0.949 250 D HN 0.265 nan 8.370 nan 0.000 0.446 251 S N -1.515 114.159 115.700 -0.044 0.000 2.538 251 S HA 0.458 4.926 4.470 -0.003 0.000 0.288 251 S C -2.115 172.437 174.600 -0.080 0.000 1.108 251 S CA -0.918 57.303 58.200 0.034 0.000 0.971 251 S CB 0.801 64.009 63.200 0.012 0.000 1.041 251 S HN 0.242 nan 8.310 nan 0.000 0.483 252 W N 2.875 124.176 121.300 0.001 0.000 2.471 252 W HA 0.445 5.104 4.660 -0.003 0.000 0.318 252 W C 0.708 177.228 176.519 0.003 0.000 1.034 252 W CA -0.500 56.846 57.345 0.002 0.000 1.224 252 W CB 1.533 30.995 29.460 0.003 0.000 1.335 252 W HN 0.739 nan 8.180 nan 0.000 0.452 253 T N -1.481 113.174 114.554 0.168 0.000 2.881 253 T HA 0.273 4.622 4.350 -0.003 0.000 0.278 253 T C 0.945 175.730 174.700 0.142 0.000 0.982 253 T CA -0.688 61.482 62.100 0.116 0.000 0.989 253 T CB 1.173 70.072 68.868 0.051 0.000 1.058 253 T HN 0.189 nan 8.240 nan 0.000 0.529 254 V N 1.600 121.571 119.914 0.095 0.000 2.287 254 V HA -0.213 3.906 4.120 -0.003 0.000 0.248 254 V C 2.821 178.969 176.094 0.090 0.000 1.053 254 V CA 2.388 64.739 62.300 0.084 0.000 1.027 254 V CB -1.402 30.454 31.823 0.055 0.000 0.646 254 V HN 1.012 nan 8.190 nan 0.000 0.447 255 N N 0.037 118.780 118.700 0.072 0.000 2.036 255 N HA -0.255 4.483 4.740 -0.003 0.000 0.195 255 N C 1.591 177.158 175.510 0.095 0.000 1.037 255 N CA 1.754 54.843 53.050 0.064 0.000 0.855 255 N CB -0.121 38.388 38.487 0.035 0.000 1.033 255 N HN 0.506 nan 8.380 nan 0.000 0.423 256 D N 0.598 121.066 120.400 0.113 0.000 2.149 256 D HA -0.154 4.484 4.640 -0.003 0.000 0.198 256 D C 1.989 178.486 176.300 0.329 0.000 0.990 256 D CA 0.911 55.007 54.000 0.160 0.000 0.839 256 D CB -0.195 40.656 40.800 0.084 0.000 0.948 256 D HN 0.481 nan 8.370 nan 0.000 0.460 257 I N 0.836 121.593 120.570 0.312 0.000 2.233 257 I HA -0.248 3.921 4.170 -0.003 0.000 0.243 257 I C 2.580 178.783 176.117 0.144 0.000 1.093 257 I CA 0.865 62.300 61.300 0.224 0.000 1.380 257 I CB -0.238 37.831 38.000 0.116 0.000 1.067 257 I HN -0.086 nan 8.210 nan 0.000 0.413 258 Q N 0.931 120.802 119.800 0.119 0.000 2.077 258 Q HA -0.251 4.087 4.340 -0.003 0.000 0.206 258 Q C 2.248 178.320 176.000 0.120 0.000 0.989 258 Q CA 1.632 57.494 55.803 0.097 0.000 0.853 258 Q CB -0.181 28.604 28.738 0.080 0.000 0.907 258 Q HN 0.446 nan 8.270 nan 0.000 0.418 259 K N 0.302 120.780 120.400 0.131 0.000 2.063 259 K HA -0.186 4.133 4.320 -0.003 0.000 0.208 259 K C 2.106 178.811 176.600 0.174 0.000 1.048 259 K CA 1.028 57.402 56.287 0.145 0.000 0.928 259 K CB -0.279 32.287 32.500 0.110 0.000 0.713 259 K HN 0.116 nan 8.250 nan 0.000 0.442 260 L N 1.069 122.408 121.223 0.194 0.000 2.093 260 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 260 L C 2.072 179.004 176.870 0.104 0.000 1.085 260 L CA 1.262 56.213 54.840 0.185 0.000 0.755 260 L CB -0.160 42.054 42.059 0.258 0.000 0.904 260 L HN -0.116 nan 8.230 nan 0.000 0.435 261 V N -0.316 119.648 119.914 0.085 0.000 2.358 261 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 261 V C 2.579 178.701 176.094 0.047 0.000 1.047 261 V CA 1.671 63.999 62.300 0.046 0.000 1.035 261 V CB -1.527 30.321 31.823 0.041 0.000 0.658 261 V HN 0.603 nan 8.190 nan 0.000 0.452 262 G N -0.382 108.477 108.800 0.098 0.000 2.446 262 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.217 262 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.217 262 G C 1.670 176.510 174.900 -0.099 0.000 1.168 262 G CA 0.848 46.021 45.100 0.121 0.000 0.771 262 G HN 0.425 nan 8.290 nan 0.000 0.551 263 K N -0.180 120.201 120.400 -0.032 0.000 2.020 263 K HA -0.032 4.286 4.320 -0.003 0.000 0.212 263 K C 2.568 179.157 176.600 -0.019 0.000 1.050 263 K CA 1.241 57.458 56.287 -0.118 0.000 0.929 263 K CB -0.400 32.147 32.500 0.079 0.000 0.714 263 K HN 0.282 nan 8.250 nan 0.000 0.443 264 L N 0.803 122.022 121.223 -0.006 0.000 2.141 264 L HA -0.174 4.165 4.340 -0.003 0.000 0.209 264 L C 2.189 179.029 176.870 -0.050 0.000 1.094 264 L CA 0.912 55.739 54.840 -0.023 0.000 0.763 264 L CB -0.445 41.601 42.059 -0.021 0.000 0.908 264 L HN 0.261 nan 8.230 nan 0.000 0.437 265 N N -0.264 118.404 118.700 -0.053 0.000 2.188 265 N HA -0.260 4.478 4.740 -0.003 0.000 0.184 265 N C 1.718 177.174 175.510 -0.090 0.000 1.018 265 N CA 1.207 54.221 53.050 -0.060 0.000 0.858 265 N CB -0.199 38.268 38.487 -0.032 0.000 0.989 265 N HN 0.444 nan 8.380 nan 0.000 0.426 266 W N 0.478 121.523 121.300 -0.425 0.000 2.523 266 W HA 0.327 4.985 4.660 -0.003 0.000 0.278 266 W C 1.953 178.299 176.519 -0.288 0.000 1.236 266 W CA 0.841 57.881 57.345 -0.508 0.000 1.306 266 W CB -0.276 28.467 29.460 -1.196 0.000 1.101 266 W HN 0.086 nan 8.180 nan 0.000 0.577 267 A N 0.723 123.317 122.820 -0.378 0.000 1.969 267 A HA -0.206 4.113 4.320 -0.003 0.000 0.218 267 A C 2.113 179.549 177.584 -0.247 0.000 1.169 267 A CA 2.264 54.014 52.037 -0.477 0.000 0.635 267 A CB -1.434 17.469 19.000 -0.162 0.000 0.810 267 A HN 0.420 nan 8.150 nan 0.000 0.445 268 S N -0.322 115.271 115.700 -0.179 0.000 2.442 268 S HA -0.217 4.252 4.470 -0.003 0.000 0.236 268 S C 1.656 176.166 174.600 -0.149 0.000 1.007 268 S CA 1.338 59.472 58.200 -0.110 0.000 0.965 268 S CB -0.516 62.633 63.200 -0.085 0.000 0.773 268 S HN 0.701 nan 8.310 nan 0.000 0.504 269 Q N 0.114 119.768 119.800 -0.243 0.000 2.472 269 Q HA 0.248 4.586 4.340 -0.003 0.000 0.208 269 Q C 1.618 177.458 176.000 -0.266 0.000 0.958 269 Q CA 0.856 56.514 55.803 -0.242 0.000 0.932 269 Q CB -0.165 28.414 28.738 -0.265 0.000 1.007 269 Q HN 0.702 nan 8.270 nan 0.000 0.508 270 I N -2.004 118.378 120.570 -0.314 0.000 3.443 270 I HA 0.020 4.188 4.170 -0.003 0.000 0.277 270 I C -0.089 175.797 176.117 -0.385 0.000 1.169 270 I CA 0.080 61.154 61.300 -0.378 0.000 1.419 270 I CB 0.410 38.096 38.000 -0.523 0.000 1.331 270 I HN -0.026 nan 8.210 nan 0.000 0.458 271 Y N 3.094 123.282 120.300 -0.186 0.000 2.367 271 Y HA 0.346 4.894 4.550 -0.003 0.000 0.342 271 Y C -2.287 173.564 175.900 -0.081 0.000 0.979 271 Y CA -2.892 55.142 58.100 -0.110 0.000 1.161 271 Y CB 0.080 38.479 38.460 -0.100 0.000 1.155 271 Y HN -0.109 nan 8.280 nan 0.000 0.503 272 P HA 0.087 nan 4.420 nan 0.000 0.258 272 P C 0.774 178.120 177.300 0.077 0.000 1.187 272 P CA 1.207 64.339 63.100 0.053 0.000 0.767 272 P CB 0.405 32.150 31.700 0.073 0.000 0.770 273 G N 3.156 111.980 108.800 0.039 0.000 2.184 273 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.206 273 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.206 273 G C 0.102 175.005 174.900 0.005 0.000 0.995 273 G CA -0.661 44.453 45.100 0.025 0.000 0.651 273 G HN 0.425 nan 8.290 nan 0.000 0.511 274 I N 0.940 121.512 120.570 0.002 0.000 2.618 274 I HA 0.430 4.598 4.170 -0.003 0.000 0.284 274 I C 0.521 176.619 176.117 -0.031 0.000 1.146 274 I CA 0.273 61.557 61.300 -0.026 0.000 1.425 274 I CB 1.179 39.157 38.000 -0.037 0.000 1.383 274 I HN 0.148 nan 8.210 nan 0.000 0.562 275 K N 4.924 125.302 120.400 -0.036 0.000 2.371 275 K HA 0.529 4.848 4.320 -0.003 0.000 0.251 275 K C 0.103 176.678 176.600 -0.041 0.000 0.934 275 K CA -0.589 55.676 56.287 -0.035 0.000 0.798 275 K CB 1.889 34.371 32.500 -0.031 0.000 1.204 275 K HN 0.321 nan 8.250 nan 0.000 0.427 276 V N 0.886 120.778 119.914 -0.038 0.000 3.398 276 V HA 0.318 4.436 4.120 -0.003 0.000 0.298 276 V C 1.630 177.702 176.094 -0.037 0.000 1.496 276 V CA 0.371 62.648 62.300 -0.038 0.000 1.044 276 V CB 0.246 32.050 31.823 -0.031 0.000 0.880 276 V HN 0.766 nan 8.190 nan 0.000 0.443 277 R N 0.699 121.179 120.500 -0.034 0.000 2.073 277 R HA -0.131 4.207 4.340 -0.003 0.000 0.234 277 R C 2.212 178.490 176.300 -0.037 0.000 1.134 277 R CA 2.227 58.309 56.100 -0.031 0.000 0.952 277 R CB -0.230 30.054 30.300 -0.027 0.000 0.850 277 R HN 0.513 nan 8.270 nan 0.000 0.433 278 Q N 0.420 120.192 119.800 -0.046 0.000 2.291 278 Q HA -0.122 4.216 4.340 -0.003 0.000 0.206 278 Q C 2.088 178.047 176.000 -0.068 0.000 0.976 278 Q CA 1.110 56.881 55.803 -0.055 0.000 0.875 278 Q CB -0.012 28.689 28.738 -0.061 0.000 0.927 278 Q HN 0.479 nan 8.270 nan 0.000 0.450 279 L N -1.204 119.976 121.223 -0.071 0.000 2.249 279 L HA -0.058 4.280 4.340 -0.003 0.000 0.207 279 L C 2.407 179.246 176.870 -0.052 0.000 1.090 279 L CA 0.206 54.997 54.840 -0.082 0.000 0.802 279 L CB -0.267 41.738 42.059 -0.090 0.000 0.947 279 L HN 0.162 nan 8.230 nan 0.000 0.453 280 C N 0.193 119.472 119.300 -0.035 0.000 2.429 280 C HA -0.173 4.286 4.460 -0.003 0.000 0.277 280 C C 2.788 177.766 174.990 -0.021 0.000 1.262 280 C CA 0.867 59.873 59.018 -0.020 0.000 1.733 280 C CB -0.574 27.157 27.740 -0.015 0.000 2.010 280 C HN 0.474 nan 8.230 nan 0.000 0.483 281 K N 0.891 121.274 120.400 -0.027 0.000 2.163 281 K HA -0.234 4.085 4.320 -0.003 0.000 0.210 281 K C 1.433 178.018 176.600 -0.025 0.000 1.048 281 K CA 1.816 58.088 56.287 -0.026 0.000 0.928 281 K CB -0.489 31.991 32.500 -0.033 0.000 0.716 281 K HN 0.294 nan 8.250 nan 0.000 0.459 282 L N 0.321 121.525 121.223 -0.032 0.000 2.023 282 L HA 0.038 4.377 4.340 -0.003 0.000 0.205 282 L C 0.760 177.625 176.870 -0.008 0.000 1.073 282 L CA 1.224 56.048 54.840 -0.026 0.000 0.745 282 L CB -0.798 41.235 42.059 -0.043 0.000 0.900 282 L HN 0.141 nan 8.230 nan 0.000 0.435 283 L N 1.471 122.692 121.223 -0.003 0.000 2.433 283 L HA 0.123 4.461 4.340 -0.003 0.000 0.284 283 L C 1.686 178.559 176.870 0.006 0.000 1.120 283 L CA -0.105 54.740 54.840 0.008 0.000 0.879 283 L CB 0.218 42.286 42.059 0.015 0.000 1.232 283 L HN 0.336 nan 8.230 nan 0.000 0.454 284 R N 2.467 122.971 120.500 0.007 0.000 2.052 284 R HA 0.122 4.461 4.340 -0.003 0.000 0.224 284 R C 1.257 177.560 176.300 0.005 0.000 1.149 284 R CA 1.114 57.216 56.100 0.004 0.000 0.962 284 R CB -0.114 30.188 30.300 0.004 0.000 0.856 284 R HN 0.605 nan 8.270 nan 0.000 0.433 285 G N -1.521 107.284 108.800 0.008 0.000 3.408 285 G HA2 0.099 4.057 3.960 -0.003 0.000 0.214 285 G HA3 0.099 4.057 3.960 -0.003 0.000 0.214 285 G C -0.067 174.838 174.900 0.009 0.000 1.557 285 G CA 0.382 45.487 45.100 0.008 0.000 0.801 285 G HN 0.281 nan 8.290 nan 0.000 0.883 286 T N 1.842 116.403 114.554 0.011 0.000 4.293 286 T HA 0.240 4.588 4.350 -0.003 0.000 0.201 286 T C -0.600 174.107 174.700 0.013 0.000 0.848 286 T CA -0.593 61.514 62.100 0.012 0.000 1.494 286 T CB 0.635 69.509 68.868 0.010 0.000 0.788 286 T HN 0.131 nan 8.240 nan 0.000 0.598 287 K N 1.365 121.774 120.400 0.015 0.000 2.126 287 K HA 0.755 5.073 4.320 -0.003 0.000 0.257 287 K C 0.556 177.167 176.600 0.018 0.000 1.007 287 K CA -0.624 55.673 56.287 0.017 0.000 0.928 287 K CB 1.215 33.727 32.500 0.020 0.000 1.013 287 K HN 0.462 nan 8.250 nan 0.000 0.473 288 A N 2.482 125.312 122.820 0.017 0.000 2.440 288 A HA 0.096 4.414 4.320 -0.003 0.000 0.251 288 A C 1.435 179.032 177.584 0.021 0.000 1.089 288 A CA -0.210 51.837 52.037 0.016 0.000 0.779 288 A CB -0.070 18.938 19.000 0.014 0.000 1.022 288 A HN 0.795 nan 8.150 nan 0.000 0.492 289 L N 1.999 123.234 121.223 0.020 0.000 2.079 289 L HA -0.170 4.169 4.340 -0.003 0.000 0.210 289 L C 2.717 179.603 176.870 0.026 0.000 1.081 289 L CA 1.986 56.841 54.840 0.025 0.000 0.752 289 L CB -0.565 41.505 42.059 0.020 0.000 0.896 289 L HN 0.892 nan 8.230 nan 0.000 0.433 290 T N -0.921 113.644 114.554 0.018 0.000 3.007 290 T HA -0.156 4.193 4.350 -0.003 0.000 0.270 290 T C 0.866 175.579 174.700 0.021 0.000 1.107 290 T CA 0.194 62.303 62.100 0.015 0.000 1.118 290 T CB -0.234 68.639 68.868 0.008 0.000 0.889 290 T HN 0.264 nan 8.240 nan 0.000 0.506 291 E N 1.621 121.836 120.200 0.026 0.000 2.351 291 E HA 0.161 4.509 4.350 -0.003 0.000 0.266 291 E C -0.240 176.385 176.600 0.042 0.000 1.031 291 E CA -0.338 56.079 56.400 0.029 0.000 0.911 291 E CB 0.798 30.513 29.700 0.026 0.000 0.986 291 E HN 0.143 nan 8.360 nan 0.000 0.446 292 V N 6.175 126.114 119.914 0.043 0.000 2.963 292 V HA 0.266 4.385 4.120 -0.003 0.000 0.306 292 V C -0.003 176.129 176.094 0.063 0.000 1.077 292 V CA 0.225 62.561 62.300 0.061 0.000 1.124 292 V CB 0.785 32.640 31.823 0.053 0.000 0.987 292 V HN 0.682 nan 8.190 nan 0.000 0.487 293 I N 7.040 127.661 120.570 0.086 0.000 2.644 293 I HA 0.596 4.765 4.170 -0.003 0.000 0.291 293 I C -2.542 173.615 176.117 0.068 0.000 1.180 293 I CA -1.924 59.414 61.300 0.063 0.000 1.040 293 I CB 2.594 40.625 38.000 0.052 0.000 1.255 293 I HN 0.588 nan 8.210 nan 0.000 0.422 294 P HA 0.179 nan 4.420 nan 0.000 0.272 294 P C -1.050 176.240 177.300 -0.017 0.000 1.240 294 P CA -0.269 62.847 63.100 0.028 0.000 0.791 294 P CB 0.546 32.255 31.700 0.015 0.000 0.978 295 L N -0.817 120.386 121.223 -0.032 0.000 2.314 295 L HA 0.400 4.739 4.340 -0.003 0.000 0.275 295 L C 0.856 177.670 176.870 -0.093 0.000 1.068 295 L CA -0.777 53.993 54.840 -0.116 0.000 0.894 295 L CB 0.117 42.101 42.059 -0.125 0.000 1.275 295 L HN 0.257 nan 8.230 nan 0.000 0.432 296 T N 0.343 114.838 114.554 -0.098 0.000 2.855 296 T HA 0.026 4.374 4.350 -0.003 0.000 0.322 296 T C 1.149 175.804 174.700 -0.075 0.000 1.088 296 T CA 0.284 62.341 62.100 -0.073 0.000 1.104 296 T CB 0.764 69.591 68.868 -0.068 0.000 0.996 296 T HN 0.831 nan 8.240 nan 0.000 0.549 297 E N 1.710 121.879 120.200 -0.053 0.000 2.017 297 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 297 E C 2.138 178.706 176.600 -0.052 0.000 0.997 297 E CA 1.599 57.971 56.400 -0.045 0.000 0.804 297 E CB -0.036 29.645 29.700 -0.032 0.000 0.757 297 E HN 0.744 nan 8.360 nan 0.000 0.448 298 E N 0.701 120.871 120.200 -0.051 0.000 2.150 298 E HA -0.123 4.225 4.350 -0.003 0.000 0.193 298 E C 1.827 178.386 176.600 -0.068 0.000 0.985 298 E CA 0.990 57.360 56.400 -0.050 0.000 0.814 298 E CB -0.140 29.535 29.700 -0.043 0.000 0.752 298 E HN 0.273 nan 8.360 nan 0.000 0.466 299 A N 1.272 124.040 122.820 -0.088 0.000 1.902 299 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 299 A C 2.009 179.510 177.584 -0.139 0.000 1.181 299 A CA 1.292 53.255 52.037 -0.124 0.000 0.623 299 A CB -0.340 18.565 19.000 -0.159 0.000 0.818 299 A HN 0.074 nan 8.150 nan 0.000 0.443 300 E N -0.257 119.869 120.200 -0.123 0.000 2.118 300 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 300 E C 1.997 178.554 176.600 -0.072 0.000 0.992 300 E CA 0.900 57.238 56.400 -0.104 0.000 0.804 300 E CB -0.244 29.413 29.700 -0.072 0.000 0.741 300 E HN 0.472 nan 8.360 nan 0.000 0.458 301 L N 0.507 121.694 121.223 -0.060 0.000 2.034 301 L HA -0.110 4.229 4.340 -0.003 0.000 0.203 301 L C 2.529 179.371 176.870 -0.048 0.000 1.074 301 L CA 1.287 56.100 54.840 -0.044 0.000 0.748 301 L CB -1.230 40.807 42.059 -0.036 0.000 0.905 301 L HN 0.194 nan 8.230 nan 0.000 0.439 302 E N 0.209 120.376 120.200 -0.056 0.000 2.108 302 E HA -0.312 4.036 4.350 -0.003 0.000 0.203 302 E C 2.291 178.854 176.600 -0.062 0.000 1.022 302 E CA 1.798 58.164 56.400 -0.057 0.000 0.823 302 E CB -0.104 29.557 29.700 -0.065 0.000 0.744 302 E HN 0.216 nan 8.360 nan 0.000 0.456 303 L N 0.700 121.876 121.223 -0.079 0.000 1.971 303 L HA -0.211 4.127 4.340 -0.003 0.000 0.215 303 L C 2.388 179.234 176.870 -0.041 0.000 1.072 303 L CA 2.559 57.355 54.840 -0.072 0.000 0.758 303 L CB -0.806 41.189 42.059 -0.106 0.000 0.889 303 L HN 0.254 nan 8.230 nan 0.000 0.433 304 A N -1.394 121.406 122.820 -0.034 0.000 1.969 304 A HA -0.206 4.113 4.320 -0.003 0.000 0.218 304 A C 2.155 179.725 177.584 -0.024 0.000 1.169 304 A CA 1.746 53.772 52.037 -0.018 0.000 0.635 304 A CB -0.588 18.404 19.000 -0.013 0.000 0.810 304 A HN 0.617 nan 8.150 nan 0.000 0.445 305 E N -0.082 120.100 120.200 -0.030 0.000 2.152 305 E HA -0.120 4.228 4.350 -0.003 0.000 0.192 305 E C 1.658 178.234 176.600 -0.041 0.000 0.983 305 E CA 0.833 57.215 56.400 -0.030 0.000 0.818 305 E CB -0.092 29.591 29.700 -0.028 0.000 0.758 305 E HN 0.533 nan 8.360 nan 0.000 0.467 306 N N 0.879 119.549 118.700 -0.050 0.000 2.120 306 N HA -0.122 4.616 4.740 -0.003 0.000 0.188 306 N C 1.642 177.100 175.510 -0.087 0.000 1.024 306 N CA 0.843 53.849 53.050 -0.073 0.000 0.852 306 N CB -0.183 38.262 38.487 -0.070 0.000 1.003 306 N HN 0.111 nan 8.380 nan 0.000 0.424 307 R N 1.138 121.605 120.500 -0.055 0.000 2.096 307 R HA -0.121 4.217 4.340 -0.003 0.000 0.240 307 R C 1.901 178.170 176.300 -0.051 0.000 1.139 307 R CA 1.408 57.481 56.100 -0.044 0.000 0.952 307 R CB -0.215 30.079 30.300 -0.011 0.000 0.854 307 R HN 0.453 nan 8.270 nan 0.000 0.436 308 E N 0.179 120.356 120.200 -0.039 0.000 2.153 308 E HA -0.169 4.180 4.350 -0.003 0.000 0.194 308 E C 2.006 178.583 176.600 -0.038 0.000 0.988 308 E CA 1.016 57.399 56.400 -0.028 0.000 0.811 308 E CB -0.107 29.582 29.700 -0.017 0.000 0.746 308 E HN 0.352 nan 8.360 nan 0.000 0.466 309 I N 0.770 121.301 120.570 -0.066 0.000 2.226 309 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 309 I C 2.087 178.114 176.117 -0.150 0.000 1.100 309 I CA 1.106 62.362 61.300 -0.073 0.000 1.374 309 I CB -0.123 37.822 38.000 -0.092 0.000 1.057 309 I HN 0.094 nan 8.210 nan 0.000 0.413 310 L N 0.071 121.131 121.223 -0.273 0.000 2.395 310 L HA -0.100 4.238 4.340 -0.003 0.000 0.218 310 L C 2.384 179.192 176.870 -0.104 0.000 1.130 310 L CA 0.802 55.409 54.840 -0.388 0.000 0.826 310 L CB -0.552 41.291 42.059 -0.360 0.000 0.941 310 L HN 0.130 nan 8.230 nan 0.000 0.451 311 K N 0.289 120.664 120.400 -0.042 0.000 2.009 311 K HA -0.127 4.191 4.320 -0.003 0.000 0.210 311 K C 0.744 177.376 176.600 0.054 0.000 1.049 311 K CA 1.061 57.357 56.287 0.016 0.000 0.929 311 K CB -0.094 32.414 32.500 0.014 0.000 0.714 311 K HN 0.145 nan 8.250 nan 0.000 0.440 312 E N 0.833 121.069 120.200 0.061 0.000 2.392 312 E HA 0.073 4.421 4.350 -0.003 0.000 0.256 312 E C -2.240 174.461 176.600 0.169 0.000 1.145 312 E CA -1.715 54.742 56.400 0.094 0.000 0.929 312 E CB 0.119 29.864 29.700 0.076 0.000 0.998 312 E HN 0.042 nan 8.360 nan 0.000 0.442 313 P HA 0.054 nan 4.420 nan 0.000 0.275 313 P C -0.666 176.705 177.300 0.118 0.000 1.266 313 P CA -0.346 62.832 63.100 0.131 0.000 0.793 313 P CB 0.466 32.208 31.700 0.071 0.000 1.074 314 V N 1.449 121.342 119.914 -0.035 0.000 2.455 314 V HA 0.022 4.140 4.120 -0.003 0.000 0.273 314 V C 0.799 176.834 176.094 -0.099 0.000 1.045 314 V CA -0.045 62.128 62.300 -0.211 0.000 0.976 314 V CB -0.918 30.634 31.823 -0.453 0.000 0.993 314 V HN 0.558 nan 8.190 nan 0.000 0.475 315 H N 3.897 122.891 119.070 -0.127 0.000 2.848 315 H HA 0.462 5.016 4.556 -0.003 0.000 0.317 315 H C 1.026 176.274 175.328 -0.133 0.000 1.046 315 H CA 0.644 56.631 56.048 -0.102 0.000 1.470 315 H CB 0.734 30.483 29.762 -0.022 0.000 1.483 315 H HN 0.868 nan 8.280 nan 0.000 0.548 316 G N 2.950 111.553 108.800 -0.328 0.000 2.238 316 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.217 316 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.217 316 G C -0.226 174.551 174.900 -0.205 0.000 0.996 316 G CA 0.060 44.979 45.100 -0.300 0.000 0.632 316 G HN 0.816 nan 8.290 nan 0.000 0.503 317 V N 1.338 121.035 119.914 -0.363 0.000 2.398 317 V HA 0.848 4.966 4.120 -0.003 0.000 0.286 317 V C -0.789 175.029 176.094 -0.460 0.000 1.026 317 V CA -0.936 61.199 62.300 -0.275 0.000 0.868 317 V CB 0.940 32.644 31.823 -0.199 0.000 0.982 317 V HN 0.299 nan 8.190 nan 0.000 0.443 318 Y N 4.725 125.037 120.300 0.021 0.000 2.545 318 Y HA 0.416 4.964 4.550 -0.003 0.000 0.348 318 Y C -0.593 175.345 175.900 0.062 0.000 1.002 318 Y CA -0.858 57.283 58.100 0.069 0.000 1.039 318 Y CB 1.801 40.292 38.460 0.051 0.000 1.271 318 Y HN 0.694 nan 8.280 nan 0.000 0.467 319 Y N 2.894 123.292 120.300 0.163 0.000 2.496 319 Y HA 0.179 4.727 4.550 -0.003 0.000 0.334 319 Y C -0.365 175.544 175.900 0.015 0.000 1.080 319 Y CA -0.533 57.566 58.100 -0.001 0.000 1.355 319 Y CB 0.314 38.799 38.460 0.042 0.000 1.193 319 Y HN 0.526 nan 8.280 nan 0.000 0.523 320 D N 8.856 128.886 120.400 -0.618 0.000 2.392 320 D HA 0.302 4.940 4.640 -0.003 0.000 0.228 320 D C -2.221 173.520 176.300 -0.931 0.000 1.074 320 D CA -2.757 50.899 54.000 -0.573 0.000 0.838 320 D CB 1.865 42.493 40.800 -0.287 0.000 1.067 320 D HN 0.326 nan 8.370 nan 0.000 0.511 321 P HA -0.108 nan 4.420 nan 0.000 0.226 321 P C 1.121 178.268 177.300 -0.256 0.000 1.146 321 P CA 0.822 63.591 63.100 -0.551 0.000 0.773 321 P CB 0.184 31.781 31.700 -0.172 0.000 0.772 322 S N -2.180 113.379 115.700 -0.235 0.000 2.470 322 S HA 0.053 4.522 4.470 -0.003 0.000 0.225 322 S C 0.889 175.409 174.600 -0.133 0.000 1.006 322 S CA 0.198 58.310 58.200 -0.146 0.000 0.934 322 S CB -0.486 62.641 63.200 -0.121 0.000 0.778 322 S HN 0.059 nan 8.310 nan 0.000 0.517 323 K N 1.807 122.101 120.400 -0.176 0.000 2.098 323 K HA 0.328 4.646 4.320 -0.003 0.000 0.261 323 K C -0.835 175.691 176.600 -0.123 0.000 0.987 323 K CA -0.664 55.541 56.287 -0.138 0.000 0.916 323 K CB 0.515 32.927 32.500 -0.146 0.000 1.039 323 K HN 0.220 nan 8.250 nan 0.000 0.455 324 D N 1.964 122.305 120.400 -0.097 0.000 2.382 324 D HA 0.072 4.711 4.640 -0.003 0.000 0.245 324 D C -0.025 176.176 176.300 -0.164 0.000 1.120 324 D CA 0.098 54.038 54.000 -0.101 0.000 0.890 324 D CB 0.814 41.562 40.800 -0.087 0.000 1.201 324 D HN 0.188 nan 8.370 nan 0.000 0.433 325 L N 2.505 123.608 121.223 -0.200 0.000 2.371 325 L HA 0.331 4.669 4.340 -0.003 0.000 0.272 325 L C 0.274 176.906 176.870 -0.397 0.000 1.124 325 L CA -0.628 54.011 54.840 -0.335 0.000 0.816 325 L CB 0.787 42.613 42.059 -0.388 0.000 1.129 325 L HN 0.348 nan 8.230 nan 0.000 0.448 326 I N 1.341 121.574 120.570 -0.561 0.000 2.730 326 I HA 0.859 5.027 4.170 -0.003 0.000 0.298 326 I C -0.877 174.777 176.117 -0.771 0.000 1.089 326 I CA -0.446 60.477 61.300 -0.628 0.000 1.041 326 I CB 2.179 39.851 38.000 -0.547 0.000 1.235 326 I HN 0.485 nan 8.210 nan 0.000 0.423 327 A N 4.430 126.853 122.820 -0.663 0.000 2.356 327 A HA 0.809 5.127 4.320 -0.003 0.000 0.310 327 A C -0.852 176.601 177.584 -0.218 0.000 1.075 327 A CA -0.520 51.209 52.037 -0.513 0.000 0.746 327 A CB 0.892 19.382 19.000 -0.850 0.000 1.221 327 A HN 0.813 nan 8.150 nan 0.000 0.443 328 E N 1.238 121.432 120.200 -0.010 0.000 2.183 328 E HA 0.639 4.988 4.350 -0.003 0.000 0.271 328 E C -1.212 175.470 176.600 0.138 0.000 0.919 328 E CA -0.382 56.076 56.400 0.097 0.000 0.781 328 E CB 2.068 31.865 29.700 0.162 0.000 1.140 328 E HN 0.616 nan 8.360 nan 0.000 0.402 329 I N 2.469 123.134 120.570 0.158 0.000 2.498 329 I HA 0.245 4.413 4.170 -0.003 0.000 0.290 329 I C -0.853 175.397 176.117 0.223 0.000 1.032 329 I CA -0.938 60.494 61.300 0.220 0.000 1.073 329 I CB 1.915 40.042 38.000 0.211 0.000 1.251 329 I HN 0.340 nan 8.210 nan 0.000 0.426 330 Q N 4.465 124.406 119.800 0.235 0.000 2.312 330 Q HA 0.384 4.722 4.340 -0.003 0.000 0.263 330 Q C -0.622 175.488 176.000 0.184 0.000 0.995 330 Q CA -0.802 55.107 55.803 0.177 0.000 0.853 330 Q CB 2.278 31.074 28.738 0.096 0.000 1.300 330 Q HN 0.336 nan 8.270 nan 0.000 0.448 331 K N 2.112 122.525 120.400 0.023 0.000 2.310 331 K HA 0.062 4.380 4.320 -0.003 0.000 0.290 331 K C -0.107 176.270 176.600 -0.371 0.000 1.077 331 K CA -0.046 55.965 56.287 -0.459 0.000 0.922 331 K CB 0.601 32.819 32.500 -0.471 0.000 1.057 331 K HN 0.548 nan 8.250 nan 0.000 0.479 332 Q N 2.569 122.121 119.800 -0.413 0.000 2.320 332 Q HA 0.116 4.454 4.340 -0.003 0.000 0.201 332 Q C 0.489 176.329 176.000 -0.266 0.000 0.910 332 Q CA 0.441 56.097 55.803 -0.246 0.000 0.946 332 Q CB 0.676 29.332 28.738 -0.138 0.000 1.062 332 Q HN 1.009 nan 8.270 nan 0.000 0.503 333 G N 1.555 110.127 108.800 -0.381 0.000 2.819 333 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.682 333 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.682 333 G C -0.389 174.379 174.900 -0.221 0.000 1.481 333 G CA -0.137 44.798 45.100 -0.275 0.000 0.904 333 G HN 0.348 nan 8.290 nan 0.000 0.563 334 Q N -1.427 118.281 119.800 -0.153 0.000 2.453 334 Q HA -0.153 4.186 4.340 -0.003 0.000 0.294 334 Q C 1.632 177.576 176.000 -0.094 0.000 1.295 334 Q CA 1.987 57.730 55.803 -0.100 0.000 0.853 334 Q CB -1.755 26.936 28.738 -0.079 0.000 1.193 334 Q HN 2.871 nan 8.270 nan 0.000 0.461 335 G N -0.585 108.151 108.800 -0.108 0.000 2.168 335 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.257 335 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.257 335 G C -0.003 174.881 174.900 -0.027 0.000 0.997 335 G CA 0.650 45.749 45.100 -0.002 0.000 0.708 335 G HN 0.338 nan 8.290 nan 0.000 0.520 336 Q N -1.095 118.564 119.800 -0.235 0.000 2.241 336 Q HA 0.635 4.973 4.340 -0.003 0.000 0.254 336 Q C -0.487 175.276 176.000 -0.394 0.000 0.917 336 Q CA -0.130 55.581 55.803 -0.153 0.000 0.919 336 Q CB 1.275 29.940 28.738 -0.121 0.000 1.237 336 Q HN 0.452 nan 8.270 nan 0.000 0.434 337 W N 0.447 121.827 121.300 0.133 0.000 3.022 337 W HA 0.459 5.117 4.660 -0.003 0.000 0.335 337 W C -0.235 176.399 176.519 0.192 0.000 1.133 337 W CA -0.598 56.852 57.345 0.174 0.000 1.219 337 W CB 1.518 31.125 29.460 0.247 0.000 1.409 337 W HN 0.464 nan 8.180 nan 0.000 0.507 338 T N -0.419 114.344 114.554 0.350 0.000 2.924 338 T HA 0.858 5.207 4.350 -0.003 0.000 0.291 338 T C -1.246 173.590 174.700 0.226 0.000 1.045 338 T CA -0.815 61.399 62.100 0.190 0.000 1.015 338 T CB 2.017 70.924 68.868 0.065 0.000 1.103 338 T HN 0.554 nan 8.240 nan 0.000 0.496 339 Y N -0.969 119.326 120.300 -0.008 0.000 2.592 339 Y HA 0.760 5.308 4.550 -0.003 0.000 0.334 339 Y C -1.781 174.048 175.900 -0.117 0.000 1.136 339 Y CA -1.385 56.691 58.100 -0.039 0.000 1.042 339 Y CB 1.366 39.850 38.460 0.040 0.000 1.325 339 Y HN 0.645 nan 8.280 nan 0.000 0.457 340 Q N 2.847 122.677 119.800 0.049 0.000 2.331 340 Q HA 0.691 5.030 4.340 -0.003 0.000 0.272 340 Q C -1.478 174.603 176.000 0.135 0.000 1.062 340 Q CA -0.606 55.210 55.803 0.023 0.000 0.806 340 Q CB 3.293 31.987 28.738 -0.074 0.000 1.312 340 Q HN 0.756 nan 8.270 nan 0.000 0.431 341 I N 3.157 123.800 120.570 0.120 0.000 2.404 341 I HA 0.640 4.808 4.170 -0.003 0.000 0.293 341 I C -0.994 175.119 176.117 -0.007 0.000 0.992 341 I CA -1.074 60.195 61.300 -0.052 0.000 1.149 341 I CB 0.821 38.806 38.000 -0.026 0.000 1.315 341 I HN 0.691 nan 8.210 nan 0.000 0.446 342 Y N 2.732 122.930 120.300 -0.169 0.000 2.689 342 Y HA 0.447 4.996 4.550 -0.003 0.000 0.333 342 Y C -0.295 175.503 175.900 -0.169 0.000 1.208 342 Y CA -0.905 57.105 58.100 -0.150 0.000 1.055 342 Y CB 1.072 39.492 38.460 -0.066 0.000 1.304 342 Y HN 0.432 nan 8.280 nan 0.000 0.455 343 Q N -0.367 119.459 119.800 0.042 0.000 2.548 343 Q HA 0.220 4.558 4.340 -0.003 0.000 0.230 343 Q C -0.555 175.528 176.000 0.139 0.000 0.899 343 Q CA 0.203 55.989 55.803 -0.028 0.000 0.936 343 Q CB 0.763 29.444 28.738 -0.096 0.000 1.114 343 Q HN 0.541 nan 8.270 nan 0.000 0.606 344 E N 1.887 122.196 120.200 0.181 0.000 2.134 344 E HA 0.284 4.632 4.350 -0.003 0.000 0.278 344 E C -2.525 174.170 176.600 0.159 0.000 0.959 344 E CA -2.349 54.140 56.400 0.148 0.000 0.783 344 E CB 1.267 30.989 29.700 0.036 0.000 1.095 344 E HN -0.031 nan 8.360 nan 0.000 0.399 345 P HA -0.157 nan 4.420 nan 0.000 0.257 345 P C -0.300 176.985 177.300 -0.025 0.000 1.144 345 P CA 0.722 63.787 63.100 -0.058 0.000 0.761 345 P CB -0.092 31.647 31.700 0.064 0.000 0.734 346 F N 0.731 120.197 119.950 -0.807 0.000 2.794 346 F HA -0.249 4.276 4.527 -0.003 0.000 0.335 346 F C 0.718 176.323 175.800 -0.324 0.000 0.653 346 F CA 0.801 58.548 58.000 -0.421 0.000 1.266 346 F CB -2.142 36.725 39.000 -0.220 0.000 1.666 346 F HN 0.353 nan 8.300 nan 0.000 0.314 347 K N 1.586 121.914 120.400 -0.120 0.000 2.290 347 K HA 0.263 4.581 4.320 -0.003 0.000 0.250 347 K C -0.057 176.518 176.600 -0.041 0.000 1.092 347 K CA -0.464 55.760 56.287 -0.105 0.000 1.006 347 K CB 0.261 32.714 32.500 -0.079 0.000 1.549 347 K HN 0.008 nan 8.250 nan 0.000 0.436 348 N N 3.008 121.666 118.700 -0.071 0.000 2.430 348 N HA 0.074 4.812 4.740 -0.003 0.000 0.265 348 N C 1.035 176.558 175.510 0.022 0.000 1.100 348 N CA -0.044 53.025 53.050 0.031 0.000 0.961 348 N CB 1.017 39.530 38.487 0.043 0.000 1.075 348 N HN 0.345 nan 8.380 nan 0.000 0.478 349 L N 1.089 122.351 121.223 0.064 0.000 2.240 349 L HA 0.050 4.388 4.340 -0.003 0.000 0.211 349 L C 0.871 177.881 176.870 0.232 0.000 1.106 349 L CA 0.905 55.821 54.840 0.126 0.000 0.793 349 L CB -0.029 42.072 42.059 0.071 0.000 0.927 349 L HN 0.493 nan 8.230 nan 0.000 0.446 350 K N -0.419 120.102 120.400 0.201 0.000 2.572 350 K HA 0.309 4.627 4.320 -0.003 0.000 0.263 350 K C -1.083 175.572 176.600 0.091 0.000 0.932 350 K CA -0.477 55.924 56.287 0.190 0.000 0.838 350 K CB 1.780 34.462 32.500 0.303 0.000 1.366 350 K HN -0.078 nan 8.250 nan 0.000 0.425 351 T N -0.278 114.274 114.554 -0.004 0.000 2.906 351 T HA 0.914 5.262 4.350 -0.003 0.000 0.295 351 T C -0.064 174.407 174.700 -0.382 0.000 1.061 351 T CA -0.283 61.701 62.100 -0.193 0.000 1.000 351 T CB 1.913 70.738 68.868 -0.072 0.000 1.103 351 T HN 0.753 nan 8.240 nan 0.000 0.486 352 G N 0.637 108.909 108.800 -0.879 0.000 2.634 352 G HA2 0.646 4.605 3.960 -0.003 0.000 0.309 352 G HA3 0.646 4.605 3.960 -0.003 0.000 0.309 352 G C -1.941 172.571 174.900 -0.647 0.000 1.299 352 G CA -0.971 43.629 45.100 -0.832 0.000 0.798 352 G HN 0.876 nan 8.290 nan 0.000 0.490 353 K N -1.461 118.867 120.400 -0.121 0.000 2.480 353 K HA 0.675 4.993 4.320 -0.003 0.000 0.258 353 K C -2.264 174.624 176.600 0.481 0.000 0.990 353 K CA -0.900 55.497 56.287 0.183 0.000 0.857 353 K CB 2.633 35.203 32.500 0.117 0.000 1.384 353 K HN 0.555 nan 8.250 nan 0.000 0.446 354 Y N 0.718 121.213 120.300 0.325 0.000 2.470 354 Y HA 0.671 5.220 4.550 -0.003 0.000 0.341 354 Y C -1.631 174.452 175.900 0.305 0.000 1.021 354 Y CA -0.249 58.031 58.100 0.299 0.000 1.025 354 Y CB 2.061 40.683 38.460 0.270 0.000 1.266 354 Y HN 0.782 nan 8.280 nan 0.000 0.448 363 N N 0.320 118.973 118.700 -0.077 0.000 2.380 363 N HA 0.532 5.270 4.740 -0.003 0.000 0.290 363 N C 0.054 175.562 175.510 -0.003 0.000 1.236 363 N CA -0.504 52.508 53.050 -0.063 0.000 0.780 363 N CB 1.310 39.714 38.487 -0.139 0.000 1.438 363 N HN -0.225 nan 8.380 nan 0.000 0.491 364 D N 0.129 120.577 120.400 0.080 0.000 2.106 364 D HA -0.134 4.505 4.640 -0.003 0.000 0.191 364 D C 1.637 178.031 176.300 0.156 0.000 0.997 364 D CA 1.388 55.541 54.000 0.255 0.000 0.834 364 D CB -0.232 40.719 40.800 0.252 0.000 0.956 364 D HN 0.369 nan 8.370 nan 0.000 0.448 365 V N 0.651 120.597 119.914 0.052 0.000 2.358 365 V HA -0.226 3.892 4.120 -0.003 0.000 0.246 365 V C 2.408 178.459 176.094 -0.072 0.000 1.047 365 V CA 1.714 64.066 62.300 0.087 0.000 1.035 365 V CB -0.452 31.453 31.823 0.137 0.000 0.658 365 V HN 0.182 nan 8.190 nan 0.000 0.452 366 K N 0.134 120.284 120.400 -0.417 0.000 2.044 366 K HA -0.278 4.041 4.320 -0.003 0.000 0.210 366 K C 2.198 178.660 176.600 -0.230 0.000 1.049 366 K CA 2.056 57.950 56.287 -0.654 0.000 0.927 366 K CB -0.192 31.767 32.500 -0.902 0.000 0.713 366 K HN 0.542 nan 8.250 nan 0.000 0.443 367 Q N 0.084 119.804 119.800 -0.134 0.000 2.079 367 Q HA -0.130 4.209 4.340 -0.003 0.000 0.200 367 Q C 2.128 177.863 176.000 -0.442 0.000 0.974 367 Q CA 1.211 56.966 55.803 -0.080 0.000 0.840 367 Q CB -0.185 28.662 28.738 0.181 0.000 0.898 367 Q HN 0.248 nan 8.270 nan 0.000 0.430 368 L N 1.113 121.986 121.223 -0.584 0.000 2.012 368 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 368 L C 2.474 179.174 176.870 -0.283 0.000 1.073 368 L CA 2.606 57.026 54.840 -0.699 0.000 0.748 368 L CB -1.175 40.674 42.059 -0.350 0.000 0.891 368 L HN 0.418 nan 8.230 nan 0.000 0.431 369 T N -3.849 110.722 114.554 0.028 0.000 2.821 369 T HA -0.177 4.171 4.350 -0.003 0.000 0.267 369 T C 1.692 176.256 174.700 -0.228 0.000 1.046 369 T CA 1.385 63.584 62.100 0.165 0.000 1.139 369 T CB -0.526 68.498 68.868 0.260 0.000 0.871 369 T HN 0.520 nan 8.240 nan 0.000 0.454 370 E N 1.470 121.470 120.200 -0.334 0.000 2.051 370 E HA 0.006 4.354 4.350 -0.003 0.000 0.192 370 E C 2.672 178.761 176.600 -0.851 0.000 0.991 370 E CA 1.089 57.159 56.400 -0.550 0.000 0.799 370 E CB -0.408 29.218 29.700 -0.123 0.000 0.748 370 E HN 0.697 nan 8.360 nan 0.000 0.449 371 A N 0.898 123.159 122.820 -0.933 0.000 1.902 371 A HA -0.157 4.162 4.320 -0.003 0.000 0.217 371 A C 2.501 179.695 177.584 -0.649 0.000 1.181 371 A CA 1.242 52.698 52.037 -0.969 0.000 0.623 371 A CB -0.697 17.859 19.000 -0.740 0.000 0.818 371 A HN 0.113 nan 8.150 nan 0.000 0.443 372 V N -0.076 119.496 119.914 -0.570 0.000 2.233 372 V HA -0.370 3.748 4.120 -0.003 0.000 0.247 372 V C 2.661 178.490 176.094 -0.442 0.000 1.050 372 V CA 2.409 64.326 62.300 -0.638 0.000 1.010 372 V CB -1.134 30.350 31.823 -0.565 0.000 0.637 372 V HN 0.657 nan 8.190 nan 0.000 0.444 373 Q N -0.111 119.344 119.800 -0.576 0.000 2.045 373 Q HA -0.314 4.024 4.340 -0.003 0.000 0.206 373 Q C 2.351 178.108 176.000 -0.404 0.000 0.991 373 Q CA 2.370 57.742 55.803 -0.718 0.000 0.851 373 Q CB -0.350 27.252 28.738 -1.894 0.000 0.911 373 Q HN 0.611 nan 8.270 nan 0.000 0.418 374 K N 0.836 120.977 120.400 -0.431 0.000 2.000 374 K HA -0.221 4.098 4.320 -0.003 0.000 0.218 374 K C 1.955 178.465 176.600 -0.149 0.000 1.053 374 K CA 1.805 58.045 56.287 -0.079 0.000 0.946 374 K CB -0.264 32.128 32.500 -0.179 0.000 0.723 374 K HN 0.134 nan 8.250 nan 0.000 0.446 375 I N 0.835 121.223 120.570 -0.304 0.000 2.208 375 I HA -0.297 3.871 4.170 -0.003 0.000 0.245 375 I C 2.172 178.244 176.117 -0.075 0.000 1.097 375 I CA 1.683 62.800 61.300 -0.306 0.000 1.363 375 I CB -0.405 37.394 38.000 -0.335 0.000 1.051 375 I HN 0.344 nan 8.210 nan 0.000 0.413 376 T N -0.363 114.221 114.554 0.051 0.000 2.788 376 T HA -0.154 4.194 4.350 -0.003 0.000 0.268 376 T C 1.903 176.493 174.700 -0.182 0.000 1.044 376 T CA 1.906 63.971 62.100 -0.057 0.000 1.139 376 T CB -0.449 68.315 68.868 -0.172 0.000 0.867 376 T HN 0.371 nan 8.240 nan 0.000 0.454 377 T N 2.505 117.074 114.554 0.025 0.000 2.652 377 T HA -0.126 4.223 4.350 -0.003 0.000 0.267 377 T C 1.977 176.704 174.700 0.046 0.000 1.039 377 T CA 1.302 63.511 62.100 0.181 0.000 1.153 377 T CB -0.321 68.811 68.868 0.441 0.000 0.863 377 T HN 0.569 nan 8.240 nan 0.000 0.428 378 E N 1.090 121.247 120.200 -0.072 0.000 2.058 378 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 378 E C 2.503 178.995 176.600 -0.179 0.000 0.997 378 E CA 1.268 57.536 56.400 -0.219 0.000 0.801 378 E CB -0.369 29.002 29.700 -0.548 0.000 0.746 378 E HN 0.352 nan 8.360 nan 0.000 0.450 379 S N 0.674 116.299 115.700 -0.126 0.000 2.387 379 S HA -0.167 4.302 4.470 -0.003 0.000 0.230 379 S C 2.015 176.509 174.600 -0.176 0.000 1.035 379 S CA 0.935 59.133 58.200 -0.003 0.000 1.014 379 S CB -0.201 63.012 63.200 0.022 0.000 0.836 379 S HN 0.176 nan 8.310 nan 0.000 0.466 380 I N 0.566 120.945 120.570 -0.318 0.000 2.202 380 I HA -0.102 4.066 4.170 -0.003 0.000 0.242 380 I C 2.238 178.098 176.117 -0.429 0.000 1.091 380 I CA 0.848 61.838 61.300 -0.516 0.000 1.368 380 I CB -0.351 37.222 38.000 -0.711 0.000 1.058 380 I HN 0.159 nan 8.210 nan 0.000 0.410 381 V N 0.948 120.690 119.914 -0.287 0.000 2.490 381 V HA -0.259 3.859 4.120 -0.003 0.000 0.250 381 V C 2.126 178.135 176.094 -0.143 0.000 1.061 381 V CA 1.862 64.067 62.300 -0.158 0.000 1.064 381 V CB -0.331 31.547 31.823 0.091 0.000 0.670 381 V HN 0.346 nan 8.190 nan 0.000 0.461 382 I N -2.203 118.138 120.570 -0.383 0.000 2.628 382 I HA -0.049 4.119 4.170 -0.003 0.000 0.255 382 I C 1.822 177.329 176.117 -1.016 0.000 1.119 382 I CA 1.028 61.876 61.300 -0.753 0.000 1.448 382 I CB -0.045 37.131 38.000 -1.373 0.000 1.133 382 I HN 0.341 nan 8.210 nan 0.000 0.438 383 W N 0.181 121.074 121.300 -0.679 0.000 2.870 383 W HA 0.408 5.067 4.660 -0.002 0.000 0.358 383 W C 1.337 177.191 176.519 -1.107 0.000 1.043 383 W CA 0.475 57.190 57.345 -1.051 0.000 1.692 383 W CB -0.052 28.705 29.460 -1.172 0.000 1.100 383 W HN 0.291 nan 8.180 nan 0.000 0.557 384 G N 2.434 110.698 108.800 -0.894 0.000 2.148 384 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.254 384 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.254 384 G C 0.177 174.980 174.900 -0.162 0.000 0.981 384 G CA 1.052 45.870 45.100 -0.469 0.000 0.670 384 G HN 0.380 nan 8.290 nan 0.000 0.528 385 K N -1.377 118.900 120.400 -0.204 0.000 2.548 385 K HA 0.742 5.060 4.320 -0.003 0.000 0.282 385 K C -0.285 176.204 176.600 -0.185 0.000 1.006 385 K CA -0.443 55.770 56.287 -0.123 0.000 0.892 385 K CB 0.976 33.537 32.500 0.102 0.000 1.499 385 K HN 0.487 nan 8.250 nan 0.000 0.433 386 T N -0.863 113.598 114.554 -0.156 0.000 2.907 386 T HA 0.566 4.914 4.350 -0.003 0.000 0.284 386 T C -2.432 172.170 174.700 -0.163 0.000 1.004 386 T CA -1.716 60.271 62.100 -0.189 0.000 1.063 386 T CB 1.021 69.779 68.868 -0.183 0.000 0.992 386 T HN 0.421 nan 8.240 nan 0.000 0.483 387 P HA 0.389 nan 4.420 nan 0.000 0.282 387 P C -0.941 176.115 177.300 -0.406 0.000 1.259 387 P CA -0.999 61.853 63.100 -0.414 0.000 0.826 387 P CB 0.638 31.953 31.700 -0.641 0.000 1.064 388 K N 2.033 122.237 120.400 -0.328 0.000 2.349 388 K HA 0.249 4.568 4.320 -0.003 0.000 0.288 388 K C -0.990 175.436 176.600 -0.290 0.000 1.058 388 K CA -0.168 55.992 56.287 -0.212 0.000 0.953 388 K CB -0.361 32.047 32.500 -0.155 0.000 0.997 388 K HN 0.191 nan 8.250 nan 0.000 0.477 389 F N 3.411 123.278 119.950 -0.140 0.000 2.384 389 F HA 0.238 4.764 4.527 -0.003 0.000 0.338 389 F C 0.559 176.248 175.800 -0.184 0.000 1.103 389 F CA -0.275 57.632 58.000 -0.155 0.000 1.157 389 F CB 1.279 40.190 39.000 -0.149 0.000 1.167 389 F HN 0.354 nan 8.300 nan 0.000 0.529 390 K N 4.454 124.860 120.400 0.009 0.000 2.357 390 K HA 0.400 4.718 4.320 -0.003 0.000 0.251 390 K C -1.096 175.484 176.600 -0.034 0.000 1.069 390 K CA -0.128 56.145 56.287 -0.025 0.000 0.994 390 K CB 0.445 32.962 32.500 0.029 0.000 1.411 390 K HN 0.484 nan 8.250 nan 0.000 0.450 391 L N 5.050 126.167 121.223 -0.177 0.000 2.276 391 L HA 0.345 4.684 4.340 -0.003 0.000 0.286 391 L C -1.883 174.954 176.870 -0.056 0.000 1.061 391 L CA -2.065 52.634 54.840 -0.235 0.000 0.807 391 L CB 0.973 42.637 42.059 -0.658 0.000 1.177 391 L HN 0.342 nan 8.230 nan 0.000 0.429 392 P HA 0.307 nan 4.420 nan 0.000 0.238 392 P C -0.643 176.729 177.300 0.121 0.000 1.794 392 P CA 0.185 63.344 63.100 0.099 0.000 1.088 392 P CB 0.664 32.446 31.700 0.135 0.000 1.923 393 I N -0.410 120.240 120.570 0.133 0.000 2.842 393 I HA 0.175 4.343 4.170 -0.003 0.000 0.296 393 I C -1.072 175.093 176.117 0.081 0.000 1.538 393 I CA -0.919 60.460 61.300 0.132 0.000 0.994 393 I CB 2.676 40.772 38.000 0.159 0.000 1.372 393 I HN -0.034 nan 8.210 nan 0.000 0.478 394 Q N 5.512 125.329 119.800 0.029 0.000 2.289 394 Q HA 0.049 4.388 4.340 -0.003 0.000 0.273 394 Q C 0.898 176.720 176.000 -0.297 0.000 1.029 394 Q CA 0.321 56.084 55.803 -0.066 0.000 0.896 394 Q CB 1.299 30.039 28.738 0.004 0.000 1.182 394 Q HN 0.672 nan 8.270 nan 0.000 0.385 395 K N 3.561 123.597 120.400 -0.606 0.000 2.066 395 K HA -0.315 4.003 4.320 -0.003 0.000 0.221 395 K C 1.036 177.320 176.600 -0.527 0.000 1.056 395 K CA 2.588 58.176 56.287 -1.164 0.000 0.950 395 K CB 0.148 32.285 32.500 -0.605 0.000 0.726 395 K HN 0.621 nan 8.250 nan 0.000 0.456 396 E N -0.378 119.728 120.200 -0.158 0.000 2.107 396 E HA -0.082 4.266 4.350 -0.003 0.000 0.191 396 E C 1.961 178.626 176.600 0.109 0.000 0.982 396 E CA 1.700 58.135 56.400 0.058 0.000 0.809 396 E CB -0.174 29.614 29.700 0.147 0.000 0.756 396 E HN 0.418 nan 8.360 nan 0.000 0.459 397 T N 0.550 115.182 114.554 0.130 0.000 2.684 397 T HA -0.213 4.135 4.350 -0.003 0.000 0.267 397 T C 1.363 176.260 174.700 0.329 0.000 1.036 397 T CA 1.279 63.553 62.100 0.290 0.000 1.148 397 T CB -0.474 68.545 68.868 0.252 0.000 0.863 397 T HN 0.413 nan 8.240 nan 0.000 0.436 398 W N 2.237 123.533 121.300 -0.006 0.000 2.355 398 W HA -0.110 4.548 4.660 -0.003 0.000 0.309 398 W C 1.947 178.479 176.519 0.021 0.000 1.206 398 W CA 1.248 58.581 57.345 -0.019 0.000 1.284 398 W CB -0.102 29.277 29.460 -0.135 0.000 1.145 398 W HN 0.358 nan 8.180 nan 0.000 0.502 399 E N -0.415 119.767 120.200 -0.029 0.000 2.150 399 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 399 E C 1.982 178.421 176.600 -0.267 0.000 0.985 399 E CA 1.790 58.042 56.400 -0.247 0.000 0.814 399 E CB -0.556 28.691 29.700 -0.754 0.000 0.752 399 E HN 0.199 nan 8.360 nan 0.000 0.466 400 T N -0.336 114.149 114.554 -0.116 0.000 2.821 400 T HA -0.129 4.219 4.350 -0.003 0.000 0.267 400 T C 1.064 175.381 174.700 -0.638 0.000 1.046 400 T CA 1.179 63.081 62.100 -0.329 0.000 1.139 400 T CB -0.145 68.417 68.868 -0.510 0.000 0.871 400 T HN 0.348 nan 8.240 nan 0.000 0.454 401 W N -0.097 121.066 121.300 -0.230 0.000 2.868 401 W HA 0.292 4.951 4.660 -0.003 0.000 0.320 401 W C 1.953 178.185 176.519 -0.479 0.000 1.076 401 W CA -1.266 55.911 57.345 -0.279 0.000 1.576 401 W CB -0.037 29.389 29.460 -0.056 0.000 1.030 401 W HN 0.300 nan 8.180 nan 0.000 0.558 402 W N 1.290 122.191 121.300 -0.665 0.000 2.342 402 W HA -0.201 4.458 4.660 -0.003 0.000 0.297 402 W C 1.665 177.879 176.519 -0.509 0.000 1.213 402 W CA 2.155 58.888 57.345 -1.020 0.000 1.251 402 W CB -1.759 26.494 29.460 -2.011 0.000 1.136 402 W HN -0.049 nan 8.180 nan 0.000 0.526 403 T N -0.824 112.900 114.554 -1.383 0.000 2.995 403 T HA -0.182 4.167 4.350 -0.003 0.000 0.269 403 T C 1.528 175.901 174.700 -0.544 0.000 1.091 403 T CA 1.623 62.976 62.100 -1.245 0.000 1.128 403 T CB -0.415 67.588 68.868 -1.442 0.000 0.891 403 T HN 0.097 nan 8.240 nan 0.000 0.492 404 E N 0.714 120.573 120.200 -0.569 0.000 2.204 404 E HA -0.059 4.289 4.350 -0.003 0.000 0.195 404 E C 0.514 176.703 176.600 -0.686 0.000 0.990 404 E CA 1.086 57.099 56.400 -0.645 0.000 0.821 404 E CB -0.234 28.958 29.700 -0.846 0.000 0.750 404 E HN 0.891 nan 8.360 nan 0.000 0.477 405 Y N -2.459 117.849 120.300 0.015 0.000 2.588 405 Y HA 0.226 4.774 4.550 -0.003 0.000 0.247 405 Y C 0.095 176.047 175.900 0.086 0.000 1.157 405 Y CA -0.949 57.177 58.100 0.042 0.000 1.215 405 Y CB -0.229 38.250 38.460 0.032 0.000 1.245 405 Y HN 0.015 nan 8.280 nan 0.000 0.534 406 W N 3.619 124.907 121.300 -0.020 0.000 2.266 406 W HA 0.146 4.804 4.660 -0.003 0.000 0.317 406 W C 0.069 176.593 176.519 0.008 0.000 1.310 406 W CA 0.430 57.783 57.345 0.014 0.000 1.207 406 W CB 1.158 30.669 29.460 0.084 0.000 1.199 406 W HN 0.183 nan 8.180 nan 0.000 0.544 407 Q N 3.417 122.961 119.800 -0.427 0.000 2.245 407 Q HA 0.151 4.489 4.340 -0.003 0.000 0.236 407 Q C 0.619 176.400 176.000 -0.365 0.000 0.842 407 Q CA -0.009 55.671 55.803 -0.205 0.000 0.945 407 Q CB 1.004 29.791 28.738 0.080 0.000 1.122 407 Q HN 0.471 nan 8.270 nan 0.000 0.506 408 A N 1.168 123.409 122.820 -0.965 0.000 2.332 408 A HA 0.265 4.584 4.320 -0.003 0.000 0.258 408 A C 1.339 178.691 177.584 -0.387 0.000 1.087 408 A CA 0.382 51.838 52.037 -0.969 0.000 0.802 408 A CB 0.378 18.204 19.000 -1.957 0.000 1.042 408 A HN 0.259 nan 8.150 nan 0.000 0.489 409 T N -1.518 112.740 114.554 -0.494 0.000 3.054 409 T HA 0.068 4.416 4.350 -0.003 0.000 0.259 409 T C 0.622 175.370 174.700 0.080 0.000 1.092 409 T CA 0.452 62.486 62.100 -0.110 0.000 1.121 409 T CB -0.292 68.549 68.868 -0.044 0.000 0.912 409 T HN 0.699 nan 8.240 nan 0.000 0.489 410 W N 0.671 122.191 121.300 0.366 0.000 2.630 410 W HA 0.754 5.412 4.660 -0.003 0.000 0.365 410 W C -0.903 175.889 176.519 0.456 0.000 1.270 410 W CA -1.711 55.839 57.345 0.342 0.000 1.291 410 W CB 0.605 30.252 29.460 0.311 0.000 1.440 410 W HN -0.091 nan 8.180 nan 0.000 0.652 411 I N 2.555 123.534 120.570 0.682 0.000 2.534 411 I HA 0.190 4.358 4.170 -0.003 0.000 0.286 411 I C -2.219 173.965 176.117 0.112 0.000 1.094 411 I CA -2.178 59.297 61.300 0.292 0.000 1.055 411 I CB 2.097 39.984 38.000 -0.190 0.000 1.225 411 I HN -0.068 nan 8.210 nan 0.000 0.435 412 P HA 0.220 nan 4.420 nan 0.000 0.276 412 P C -0.796 176.362 177.300 -0.237 0.000 1.252 412 P CA -0.370 62.774 63.100 0.073 0.000 0.802 412 P CB 0.882 32.800 31.700 0.364 0.000 1.035 413 E N 0.495 120.604 120.200 -0.152 0.000 2.289 413 E HA 0.234 4.582 4.350 -0.003 0.000 0.278 413 E C -0.749 175.762 176.600 -0.148 0.000 1.032 413 E CA -0.071 56.147 56.400 -0.302 0.000 0.854 413 E CB 0.467 30.064 29.700 -0.171 0.000 1.046 413 E HN 0.431 nan 8.360 nan 0.000 0.409 414 W N 1.912 123.091 121.300 -0.202 0.000 2.936 414 W HA 0.447 5.105 4.660 -0.003 0.000 0.338 414 W C -0.518 175.699 176.519 -0.504 0.000 1.121 414 W CA -1.085 56.033 57.345 -0.379 0.000 1.209 414 W CB 0.325 29.411 29.460 -0.623 0.000 1.420 414 W HN 0.433 nan 8.180 nan 0.000 0.516 415 E N 0.853 120.895 120.200 -0.263 0.000 2.355 415 E HA 0.772 5.121 4.350 -0.003 0.000 0.261 415 E C -1.692 174.494 176.600 -0.691 0.000 0.943 415 E CA -1.076 55.111 56.400 -0.355 0.000 0.806 415 E CB 2.141 31.790 29.700 -0.084 0.000 1.286 415 E HN 0.323 nan 8.360 nan 0.000 0.424 416 F N 0.288 120.249 119.950 0.017 0.000 2.507 416 F HA 0.571 5.097 4.527 -0.002 0.000 0.325 416 F C -0.458 175.348 175.800 0.011 0.000 1.116 416 F CA -0.966 57.015 58.000 -0.032 0.000 0.930 416 F CB 2.236 41.215 39.000 -0.036 0.000 1.146 416 F HN 0.260 nan 8.300 nan 0.000 0.447 417 V N 3.919 123.929 119.914 0.160 0.000 2.888 417 V HA 0.427 4.545 4.120 -0.003 0.000 0.309 417 V C -0.992 175.168 176.094 0.109 0.000 1.114 417 V CA -0.834 61.537 62.300 0.118 0.000 0.940 417 V CB 2.153 34.031 31.823 0.091 0.000 1.021 417 V HN 0.752 nan 8.190 nan 0.000 0.426 418 N N 3.435 122.193 118.700 0.096 0.000 2.442 418 N HA 0.173 4.911 4.740 -0.003 0.000 0.265 418 N C -0.245 175.308 175.510 0.070 0.000 1.138 418 N CA -0.038 53.057 53.050 0.076 0.000 0.956 418 N CB 1.140 39.665 38.487 0.064 0.000 1.067 418 N HN 0.701 nan 8.380 nan 0.000 0.474 419 T N 3.828 118.417 114.554 0.059 0.000 2.853 419 T HA 0.142 4.490 4.350 -0.003 0.000 0.298 419 T C -2.100 172.609 174.700 0.014 0.000 0.978 419 T CA -0.778 61.349 62.100 0.046 0.000 1.152 419 T CB 0.362 69.250 68.868 0.034 0.000 0.914 419 T HN 0.263 nan 8.240 nan 0.000 0.539 420 P HA 0.163 nan 4.420 nan 0.000 0.266 420 P C -1.943 175.278 177.300 -0.131 0.000 1.215 420 P CA -1.356 61.723 63.100 -0.034 0.000 0.763 420 P CB 0.206 31.911 31.700 0.008 0.000 0.806 421 P HA -0.105 nan 4.420 nan 0.000 0.222 421 P C 1.265 178.350 177.300 -0.360 0.000 1.147 421 P CA 1.081 64.064 63.100 -0.195 0.000 0.790 421 P CB -0.023 31.589 31.700 -0.148 0.000 0.780 422 L N -1.056 119.853 121.223 -0.524 0.000 2.005 422 L HA -0.115 4.223 4.340 -0.003 0.000 0.207 422 L C 2.480 178.481 176.870 -1.449 0.000 1.072 422 L CA 1.194 55.392 54.840 -1.071 0.000 0.744 422 L CB -1.307 40.004 42.059 -1.246 0.000 0.895 422 L HN -0.108 nan 8.230 nan 0.000 0.433 423 V N 0.278 119.624 119.914 -0.947 0.000 2.392 423 V HA -0.312 3.806 4.120 -0.003 0.000 0.249 423 V C 2.745 178.680 176.094 -0.264 0.000 1.059 423 V CA 1.909 63.917 62.300 -0.486 0.000 1.051 423 V CB -0.440 31.359 31.823 -0.039 0.000 0.658 423 V HN 0.437 nan 8.190 nan 0.000 0.455 424 K N -0.436 119.824 120.400 -0.232 0.000 2.074 424 K HA -0.220 4.098 4.320 -0.003 0.000 0.209 424 K C 2.137 178.638 176.600 -0.165 0.000 1.048 424 K CA 2.332 58.544 56.287 -0.125 0.000 0.926 424 K CB -0.535 31.884 32.500 -0.134 0.000 0.713 424 K HN 0.506 nan 8.250 nan 0.000 0.444 425 L N 0.350 121.366 121.223 -0.345 0.000 2.056 425 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 425 L C 2.095 178.839 176.870 -0.210 0.000 1.078 425 L CA 1.458 56.115 54.840 -0.305 0.000 0.749 425 L CB -0.606 41.193 42.059 -0.433 0.000 0.901 425 L HN 0.267 nan 8.230 nan 0.000 0.433 426 W N -1.205 119.863 121.300 -0.387 0.000 2.465 426 W HA -0.114 4.544 4.660 -0.003 0.000 0.268 426 W C 0.893 177.075 176.519 -0.561 0.000 1.242 426 W CA 0.302 57.270 57.345 -0.629 0.000 1.248 426 W CB -0.924 27.712 29.460 -1.372 0.000 1.118 426 W HN 0.204 nan 8.180 nan 0.000 0.587 427 Y N 1.045 121.345 120.300 0.000 0.000 2.839 427 Y HA 0.259 4.807 4.550 -0.003 0.000 0.361 427 Y C 1.006 176.920 175.900 0.024 0.000 1.008 427 Y CA -0.488 57.641 58.100 0.049 0.000 1.534 427 Y CB -0.949 37.539 38.460 0.047 0.000 1.395 427 Y HN 0.018 nan 8.280 nan 0.000 0.534 428 Q N 0.000 119.869 119.800 0.115 0.000 2.315 428 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 428 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 428 Q CB 0.000 28.777 28.738 0.064 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481